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 3c16_1_C DATA FIRST_RESID 36 DATA SEQUENCE ATHRLLLLGA GESGKSTIVK QMRILHVNGE KATKVQDIKN NLKEAIETIV DATA SEQUENCE AAMSNLVPPV ELANPENQFR VDYILSVMNV PDFDFPPEFY EHAKALWEDE DATA SEQUENCE GVRACYERSN EYQLIDCAQY FLDKIDVIKQ DDYVPSDQDL LRCRVLTSGI DATA SEQUENCE FETKFQVDKV NFHMFDVGGQ RDERRKWIQC FNDVTAIIFV VASSSYNMVI DATA SEQUENCE REDNQTNRLQ EALNLFKSIW NNRWLRTISV ILFLNKQDLL AEKVLAGKSK DATA SEQUENCE IEDYFPEFAR YTTPEDATPE PGEDPRVTRA KYFIRDEFLR ISTASGDGRH DATA SEQUENCE YCYPHFTCAV DTENIRRVFN DCRDIIQRMH L 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 36 A HA 0.000 nan 4.320 nan 0.000 0.244 36 A C 0.000 177.222 177.584 -0.604 0.000 1.274 36 A CA 0.000 51.797 52.037 -0.401 0.000 0.836 36 A CB 0.000 18.868 19.000 -0.221 0.000 0.831 37 T N 2.106 116.262 114.554 -0.663 0.000 2.770 37 T HA 0.592 4.942 4.350 0.001 0.000 0.283 37 T C -0.956 173.242 174.700 -0.836 0.000 0.988 37 T CA -0.163 61.545 62.100 -0.654 0.000 0.957 37 T CB 0.561 69.170 68.868 -0.432 0.000 0.930 37 T HN 0.364 nan 8.240 nan 0.000 0.443 38 H N 2.612 121.381 119.070 -0.501 0.000 2.469 38 H HA 0.454 5.011 4.556 0.001 0.000 0.342 38 H C -0.127 175.111 175.328 -0.150 0.000 1.115 38 H CA -0.756 55.061 56.048 -0.384 0.000 1.204 38 H CB 1.479 30.975 29.762 -0.443 0.000 1.492 38 H HN 0.377 nan 8.280 nan 0.000 0.499 39 R N 2.814 123.376 120.500 0.103 0.000 2.239 39 R HA 0.383 4.724 4.340 0.001 0.000 0.332 39 R C -0.377 176.096 176.300 0.288 0.000 0.988 39 R CA -0.419 55.833 56.100 0.254 0.000 0.859 39 R CB 0.809 31.272 30.300 0.272 0.000 1.148 39 R HN 0.334 nan 8.270 nan 0.000 0.482 40 L N 3.459 124.882 121.223 0.333 0.000 2.325 40 L HA 0.506 4.846 4.340 0.001 0.000 0.279 40 L C -0.710 176.344 176.870 0.307 0.000 1.054 40 L CA -1.041 53.962 54.840 0.272 0.000 0.804 40 L CB 1.247 43.469 42.059 0.273 0.000 1.200 40 L HN 0.380 nan 8.230 nan 0.000 0.436 41 L N 3.855 125.178 121.223 0.166 0.000 2.376 41 L HA 0.510 4.850 4.340 0.001 0.000 0.275 41 L C -1.133 175.731 176.870 -0.011 0.000 0.987 41 L CA -0.128 54.775 54.840 0.105 0.000 0.828 41 L CB 1.532 43.581 42.059 -0.017 0.000 1.249 41 L HN 0.409 nan 8.230 nan 0.000 0.409 42 L N 6.367 127.573 121.223 -0.029 0.000 2.261 42 L HA 0.486 4.826 4.340 0.001 0.000 0.289 42 L C -0.623 176.105 176.870 -0.237 0.000 1.059 42 L CA -0.000 54.778 54.840 -0.103 0.000 0.816 42 L CB 0.734 42.761 42.059 -0.053 0.000 1.191 42 L HN 0.573 nan 8.230 nan 0.000 0.431 43 L N 3.018 124.082 121.223 -0.265 0.000 2.323 43 L HA 0.990 5.330 4.340 0.001 0.000 0.265 43 L C 0.219 176.825 176.870 -0.441 0.000 1.012 43 L CA -0.795 53.785 54.840 -0.432 0.000 0.820 43 L CB 2.118 43.977 42.059 -0.334 0.000 1.334 43 L HN 0.672 nan 8.230 nan 0.000 0.427 44 G N 0.145 108.728 108.800 -0.362 0.000 2.350 44 G HA2 0.432 4.392 3.960 0.001 0.000 0.305 44 G HA3 0.432 4.392 3.960 0.001 0.000 0.305 44 G C -1.368 173.540 174.900 0.015 0.000 1.479 44 G CA -0.208 44.578 45.100 -0.523 0.000 0.949 44 G HN 0.815 nan 8.290 nan 0.000 0.651 45 A N -0.398 122.444 122.820 0.037 0.000 2.325 45 A HA 0.768 5.088 4.320 0.001 0.000 0.260 45 A C 1.409 179.058 177.584 0.109 0.000 1.133 45 A CA 0.751 52.875 52.037 0.145 0.000 0.801 45 A CB -0.199 18.886 19.000 0.143 0.000 1.092 45 A HN 2.367 nan 8.150 nan 0.000 0.504 46 G N -1.700 107.167 108.800 0.111 0.000 2.414 46 G HA2 0.389 4.349 3.960 0.001 0.000 0.236 46 G HA3 0.389 4.349 3.960 0.001 0.000 0.236 46 G C 0.256 175.189 174.900 0.055 0.000 1.293 46 G CA 0.710 45.862 45.100 0.086 0.000 0.869 46 G HN 0.985 nan 8.290 nan 0.000 0.556 47 E N -0.499 119.726 120.200 0.042 0.000 3.799 47 E HA -0.338 4.012 4.350 0.001 0.000 0.320 47 E C 2.098 178.704 176.600 0.009 0.000 0.760 47 E CA 1.129 57.542 56.400 0.021 0.000 1.153 47 E CB -1.294 28.416 29.700 0.017 0.000 1.589 47 E HN 0.687 nan 8.360 nan 0.000 0.448 48 S N -1.211 114.495 115.700 0.009 0.000 2.356 48 S HA -0.061 4.410 4.470 0.001 0.000 0.223 48 S C 1.748 176.338 174.600 -0.016 0.000 1.032 48 S CA 1.588 59.780 58.200 -0.013 0.000 1.005 48 S CB 0.271 63.438 63.200 -0.054 0.000 0.867 48 S HN 0.910 nan 8.310 nan 0.000 0.449 49 G N 0.328 109.120 108.800 -0.013 0.000 2.870 49 G HA2 -0.084 3.876 3.960 0.001 0.000 0.216 49 G HA3 -0.084 3.876 3.960 0.001 0.000 0.216 49 G C 0.712 175.608 174.900 -0.006 0.000 0.973 49 G CA 0.159 45.253 45.100 -0.011 0.000 0.807 49 G HN 0.419 nan 8.290 nan 0.000 0.573 50 K N 1.221 121.615 120.400 -0.011 0.000 2.030 50 K HA -0.192 4.128 4.320 0.001 0.000 0.222 50 K C 2.586 179.178 176.600 -0.013 0.000 1.056 50 K CA 2.153 58.433 56.287 -0.012 0.000 0.957 50 K CB -0.438 32.052 32.500 -0.016 0.000 0.727 50 K HN 0.272 nan 8.250 nan 0.000 0.452 51 S N 0.530 116.220 115.700 -0.017 0.000 2.392 51 S HA -0.192 4.278 4.470 0.001 0.000 0.232 51 S C 2.070 176.641 174.600 -0.050 0.000 1.041 51 S CA 2.028 60.206 58.200 -0.037 0.000 1.026 51 S CB -0.617 62.558 63.200 -0.042 0.000 0.845 51 S HN 0.398 nan 8.310 nan 0.000 0.465 52 T N 2.724 117.250 114.554 -0.046 0.000 2.708 52 T HA -0.008 4.343 4.350 0.001 0.000 0.266 52 T C 1.747 176.404 174.700 -0.073 0.000 1.037 52 T CA 0.978 63.040 62.100 -0.063 0.000 1.146 52 T CB -0.346 68.484 68.868 -0.063 0.000 0.865 52 T HN 0.202 nan 8.240 nan 0.000 0.435 53 I N 1.648 122.190 120.570 -0.045 0.000 2.194 53 I HA -0.156 4.014 4.170 0.001 0.000 0.246 53 I C 2.585 178.634 176.117 -0.114 0.000 1.093 53 I CA 1.122 62.394 61.300 -0.048 0.000 1.355 53 I CB -1.574 36.453 38.000 0.044 0.000 1.046 53 I HN 0.142 nan 8.210 nan 0.000 0.413 54 V N 0.620 120.480 119.914 -0.090 0.000 2.295 54 V HA -0.264 3.856 4.120 0.001 0.000 0.246 54 V C 2.447 178.453 176.094 -0.147 0.000 1.049 54 V CA 1.620 63.856 62.300 -0.106 0.000 1.024 54 V CB -0.987 30.804 31.823 -0.054 0.000 0.648 54 V HN 0.345 nan 8.190 nan 0.000 0.447 55 K N -0.209 120.118 120.400 -0.122 0.000 2.089 55 K HA -0.256 4.065 4.320 0.001 0.000 0.210 55 K C 2.383 178.881 176.600 -0.169 0.000 1.048 55 K CA 1.740 57.950 56.287 -0.127 0.000 0.926 55 K CB -0.281 32.158 32.500 -0.101 0.000 0.714 55 K HN 0.427 nan 8.250 nan 0.000 0.448 56 Q N -0.198 119.490 119.800 -0.187 0.000 2.170 56 Q HA -0.091 4.249 4.340 0.001 0.000 0.203 56 Q C 2.049 177.846 176.000 -0.337 0.000 0.976 56 Q CA 1.146 56.810 55.803 -0.231 0.000 0.858 56 Q CB -0.049 28.565 28.738 -0.208 0.000 0.907 56 Q HN 0.386 nan 8.270 nan 0.000 0.433 57 M N -0.178 119.179 119.600 -0.406 0.000 2.254 57 M HA -0.072 4.409 4.480 0.001 0.000 0.265 57 M C 1.922 177.917 176.300 -0.509 0.000 1.066 57 M CA 1.217 56.144 55.300 -0.621 0.000 1.123 57 M CB -0.728 31.347 32.600 -0.876 0.000 1.388 57 M HN 0.158 nan 8.290 nan 0.000 0.425 58 R N 0.094 120.399 120.500 -0.326 0.000 2.092 58 R HA -0.057 4.283 4.340 0.001 0.000 0.231 58 R C 2.155 178.330 176.300 -0.208 0.000 1.119 58 R CA 0.992 56.961 56.100 -0.218 0.000 0.970 58 R CB -0.312 29.902 30.300 -0.144 0.000 0.864 58 R HN 0.285 nan 8.270 nan 0.000 0.440 59 I N 1.115 121.548 120.570 -0.229 0.000 2.142 59 I HA -0.246 3.925 4.170 0.001 0.000 0.240 59 I C 2.381 178.336 176.117 -0.270 0.000 1.078 59 I CA 1.576 62.750 61.300 -0.210 0.000 1.343 59 I CB -0.884 36.998 38.000 -0.198 0.000 1.046 59 I HN 0.179 nan 8.210 nan 0.000 0.405 60 L N -0.585 120.381 121.223 -0.428 0.000 2.127 60 L HA -0.092 4.248 4.340 0.001 0.000 0.203 60 L C 1.536 177.989 176.870 -0.695 0.000 1.080 60 L CA 1.017 55.453 54.840 -0.673 0.000 0.768 60 L CB -0.306 41.111 42.059 -1.069 0.000 0.924 60 L HN 0.358 nan 8.230 nan 0.000 0.444 61 H N -1.763 117.168 119.070 -0.231 0.000 2.885 61 H HA 0.433 4.989 4.556 0.000 0.000 0.254 61 H C -0.312 174.954 175.328 -0.105 0.000 1.185 61 H CA 0.044 55.996 56.048 -0.160 0.000 1.029 61 H CB 0.594 30.227 29.762 -0.215 0.000 1.743 61 H HN -0.010 nan 8.280 nan 0.000 0.632 62 V N 0.543 120.421 119.914 -0.059 0.000 3.156 62 V HA 0.207 4.328 4.120 0.001 0.000 0.311 62 V C 0.514 176.592 176.094 -0.028 0.000 1.208 62 V CA -1.020 61.270 62.300 -0.018 0.000 1.063 62 V CB 2.119 33.916 31.823 -0.043 0.000 1.098 62 V HN 0.172 nan 8.190 nan 0.000 0.452 63 N N 1.014 119.706 118.700 -0.013 0.000 2.345 63 N HA 0.207 4.947 4.740 0.001 0.000 0.258 63 N C 1.525 177.015 175.510 -0.032 0.000 1.324 63 N CA 0.924 53.964 53.050 -0.016 0.000 0.910 63 N CB -0.758 37.726 38.487 -0.004 0.000 1.108 63 N HN 1.188 nan 8.380 nan 0.000 0.423 64 G N 0.898 109.680 108.800 -0.030 0.000 3.246 64 G HA2 -0.408 3.553 3.960 0.001 0.000 0.227 64 G HA3 -0.408 3.553 3.960 0.001 0.000 0.227 64 G C 0.969 175.855 174.900 -0.023 0.000 1.291 64 G CA 1.321 46.407 45.100 -0.023 0.000 0.900 64 G HN 0.682 nan 8.290 nan 0.000 0.538 65 E N 1.049 121.234 120.200 -0.026 0.000 2.190 65 E HA 0.094 4.445 4.350 0.001 0.000 0.191 65 E C 2.155 178.737 176.600 -0.030 0.000 0.978 65 E CA 1.218 57.603 56.400 -0.024 0.000 0.839 65 E CB -0.303 29.383 29.700 -0.023 0.000 0.787 65 E HN 0.569 nan 8.360 nan 0.000 0.473 66 K N 0.755 121.131 120.400 -0.039 0.000 2.296 66 K HA 0.158 4.479 4.320 0.001 0.000 0.200 66 K C 2.117 178.688 176.600 -0.048 0.000 1.048 66 K CA 0.731 56.989 56.287 -0.048 0.000 0.966 66 K CB -0.021 32.440 32.500 -0.065 0.000 0.754 66 K HN 0.178 nan 8.250 nan 0.000 0.466 67 A N 1.059 123.854 122.820 -0.042 0.000 2.024 67 A HA -0.151 4.169 4.320 0.001 0.000 0.220 67 A C 2.001 179.568 177.584 -0.027 0.000 1.164 67 A CA 1.886 53.902 52.037 -0.035 0.000 0.643 67 A CB -0.746 18.237 19.000 -0.028 0.000 0.806 67 A HN 0.257 nan 8.150 nan 0.000 0.451 68 T N -0.449 114.090 114.554 -0.024 0.000 2.904 68 T HA -0.051 4.299 4.350 0.001 0.000 0.267 68 T C 1.849 176.534 174.700 -0.025 0.000 1.059 68 T CA 1.357 63.445 62.100 -0.020 0.000 1.137 68 T CB -0.080 68.779 68.868 -0.016 0.000 0.879 68 T HN 0.501 nan 8.240 nan 0.000 0.467 69 K N 0.786 121.170 120.400 -0.027 0.000 2.217 69 K HA 0.049 4.370 4.320 0.001 0.000 0.202 69 K C 2.289 178.876 176.600 -0.023 0.000 1.051 69 K CA 0.475 56.747 56.287 -0.023 0.000 0.952 69 K CB -0.278 32.210 32.500 -0.020 0.000 0.736 69 K HN 0.176 nan 8.250 nan 0.000 0.453 70 V N 1.495 121.398 119.914 -0.018 0.000 2.324 70 V HA -0.306 3.815 4.120 0.001 0.000 0.250 70 V C 2.450 178.510 176.094 -0.057 0.000 1.060 70 V CA 1.981 64.289 62.300 0.014 0.000 1.042 70 V CB -0.546 31.298 31.823 0.035 0.000 0.650 70 V HN 0.336 nan 8.190 nan 0.000 0.450 71 Q N 0.559 120.313 119.800 -0.076 0.000 2.061 71 Q HA -0.239 4.102 4.340 0.001 0.000 0.204 71 Q C 1.809 177.728 176.000 -0.136 0.000 0.984 71 Q CA 2.304 58.032 55.803 -0.126 0.000 0.846 71 Q CB -0.515 28.185 28.738 -0.063 0.000 0.902 71 Q HN 0.661 nan 8.270 nan 0.000 0.421 72 D N -0.379 119.973 120.400 -0.079 0.000 2.123 72 D HA -0.149 4.491 4.640 0.001 0.000 0.196 72 D C 1.886 178.122 176.300 -0.106 0.000 0.992 72 D CA 1.414 55.379 54.000 -0.059 0.000 0.833 72 D CB -0.236 40.549 40.800 -0.026 0.000 0.954 72 D HN 0.385 nan 8.370 nan 0.000 0.455 73 I N 0.820 121.293 120.570 -0.162 0.000 2.226 73 I HA -0.255 3.915 4.170 0.001 0.000 0.245 73 I C 2.251 178.106 176.117 -0.436 0.000 1.100 73 I CA 1.169 62.245 61.300 -0.373 0.000 1.374 73 I CB -0.148 37.644 38.000 -0.347 0.000 1.057 73 I HN -0.080 nan 8.210 nan 0.000 0.413 74 K N 0.712 120.900 120.400 -0.353 0.000 2.103 74 K HA -0.187 4.134 4.320 0.001 0.000 0.207 74 K C 1.829 178.331 176.600 -0.163 0.000 1.048 74 K CA 1.905 57.938 56.287 -0.422 0.000 0.930 74 K CB -0.378 31.544 32.500 -0.962 0.000 0.716 74 K HN 0.418 nan 8.250 nan 0.000 0.444 75 N N 0.620 119.269 118.700 -0.087 0.000 2.084 75 N HA -0.131 4.609 4.740 0.001 0.000 0.190 75 N C 1.528 177.095 175.510 0.095 0.000 1.030 75 N CA 1.161 54.280 53.050 0.115 0.000 0.849 75 N CB -0.136 38.394 38.487 0.071 0.000 1.012 75 N HN 0.239 nan 8.380 nan 0.000 0.423 76 N N 0.604 119.320 118.700 0.028 0.000 2.037 76 N HA -0.204 4.536 4.740 0.001 0.000 0.196 76 N C 1.679 177.260 175.510 0.119 0.000 1.034 76 N CA 0.889 53.992 53.050 0.090 0.000 0.861 76 N CB -0.173 38.395 38.487 0.136 0.000 1.039 76 N HN 0.108 nan 8.380 nan 0.000 0.427 77 L N 2.146 123.400 121.223 0.051 0.000 1.989 77 L HA -0.190 4.150 4.340 0.001 0.000 0.211 77 L C 2.309 179.310 176.870 0.219 0.000 1.071 77 L CA 1.786 56.698 54.840 0.120 0.000 0.749 77 L CB -0.757 41.362 42.059 0.100 0.000 0.890 77 L HN 0.051 nan 8.230 nan 0.000 0.431 78 K N -0.219 120.397 120.400 0.360 0.000 2.015 78 K HA -0.286 4.035 4.320 0.001 0.000 0.216 78 K C 1.936 178.623 176.600 0.146 0.000 1.052 78 K CA 2.360 58.857 56.287 0.351 0.000 0.937 78 K CB -0.297 32.246 32.500 0.070 0.000 0.719 78 K HN 0.700 nan 8.250 nan 0.000 0.446 79 E N -0.298 119.958 120.200 0.094 0.000 2.274 79 E HA -0.108 4.242 4.350 0.001 0.000 0.194 79 E C 1.742 178.390 176.600 0.079 0.000 0.996 79 E CA 0.839 57.274 56.400 0.060 0.000 0.840 79 E CB -0.123 29.608 29.700 0.051 0.000 0.772 79 E HN 0.370 nan 8.360 nan 0.000 0.491 80 A N 1.544 124.419 122.820 0.091 0.000 1.858 80 A HA -0.122 4.199 4.320 0.001 0.000 0.216 80 A C 2.251 179.870 177.584 0.058 0.000 1.190 80 A CA 1.394 53.475 52.037 0.074 0.000 0.617 80 A CB -0.578 18.451 19.000 0.048 0.000 0.827 80 A HN 0.332 nan 8.150 nan 0.000 0.443 81 I N 0.684 121.272 120.570 0.030 0.000 2.286 81 I HA -0.208 3.962 4.170 0.001 0.000 0.245 81 I C 2.467 178.623 176.117 0.064 0.000 1.104 81 I CA 2.009 63.330 61.300 0.035 0.000 1.397 81 I CB -0.347 37.650 38.000 -0.005 0.000 1.072 81 I HN 0.635 nan 8.210 nan 0.000 0.417 82 E N -0.912 119.321 120.200 0.056 0.000 2.153 82 E HA -0.205 4.146 4.350 0.001 0.000 0.194 82 E C 1.750 178.365 176.600 0.025 0.000 0.988 82 E CA 1.758 58.175 56.400 0.028 0.000 0.811 82 E CB -0.686 29.007 29.700 -0.011 0.000 0.746 82 E HN 0.409 nan 8.360 nan 0.000 0.466 83 T N 1.562 116.152 114.554 0.060 0.000 2.770 83 T HA -0.017 4.334 4.350 0.001 0.000 0.263 83 T C 1.972 176.708 174.700 0.060 0.000 1.039 83 T CA 1.225 63.373 62.100 0.080 0.000 1.142 83 T CB -0.187 68.776 68.868 0.158 0.000 0.868 83 T HN 0.154 nan 8.240 nan 0.000 0.435 84 I N 1.878 122.533 120.570 0.140 0.000 2.127 84 I HA -0.218 3.953 4.170 0.001 0.000 0.241 84 I C 2.722 178.841 176.117 0.004 0.000 1.075 84 I CA 1.359 62.749 61.300 0.149 0.000 1.334 84 I CB -0.817 37.341 38.000 0.264 0.000 1.040 84 I HN 0.165 nan 8.210 nan 0.000 0.405 85 V N -0.138 119.794 119.914 0.029 0.000 2.287 85 V HA -0.255 3.865 4.120 0.001 0.000 0.248 85 V C 2.640 178.699 176.094 -0.059 0.000 1.053 85 V CA 1.767 64.068 62.300 0.001 0.000 1.027 85 V CB -1.624 30.212 31.823 0.022 0.000 0.646 85 V HN 0.373 nan 8.190 nan 0.000 0.447 86 A N 0.811 123.587 122.820 -0.073 0.000 1.940 86 A HA 0.016 4.336 4.320 0.001 0.000 0.219 86 A C 2.489 179.974 177.584 -0.166 0.000 1.176 86 A CA 2.519 54.499 52.037 -0.096 0.000 0.631 86 A CB -1.104 17.852 19.000 -0.073 0.000 0.814 86 A HN 1.047 nan 8.150 nan 0.000 0.446 87 A N -0.586 122.048 122.820 -0.309 0.000 1.972 87 A HA -0.102 4.219 4.320 0.001 0.000 0.219 87 A C 2.171 179.580 177.584 -0.292 0.000 1.169 87 A CA 1.597 53.330 52.037 -0.506 0.000 0.635 87 A CB -0.580 17.595 19.000 -1.374 0.000 0.810 87 A HN 0.545 nan 8.150 nan 0.000 0.446 88 M N 0.471 119.960 119.600 -0.184 0.000 2.108 88 M HA -0.237 4.244 4.480 0.001 0.000 0.257 88 M C 2.432 178.692 176.300 -0.066 0.000 1.071 88 M CA 2.252 57.499 55.300 -0.088 0.000 1.093 88 M CB -0.591 31.982 32.600 -0.046 0.000 1.345 88 M HN 0.681 nan 8.290 nan 0.000 0.403 89 S N -0.418 115.241 115.700 -0.070 0.000 2.421 89 S HA -0.000 4.470 4.470 0.001 0.000 0.224 89 S C 1.279 175.852 174.600 -0.045 0.000 1.035 89 S CA 0.914 59.085 58.200 -0.049 0.000 0.953 89 S CB -0.642 62.531 63.200 -0.046 0.000 0.810 89 S HN 0.450 nan 8.310 nan 0.000 0.497 90 N N 1.293 119.956 118.700 -0.060 0.000 2.494 90 N HA 0.260 5.000 4.740 0.001 0.000 0.182 90 N C 0.092 175.585 175.510 -0.028 0.000 1.076 90 N CA 0.141 53.165 53.050 -0.044 0.000 0.908 90 N CB -0.380 38.077 38.487 -0.050 0.000 0.967 90 N HN 0.394 nan 8.380 nan 0.000 0.449 91 L N 0.683 121.885 121.223 -0.035 0.000 2.467 91 L HA 0.163 4.503 4.340 0.001 0.000 0.270 91 L C -0.193 176.684 176.870 0.011 0.000 1.205 91 L CA -0.252 54.589 54.840 0.002 0.000 0.828 91 L CB 0.765 42.831 42.059 0.010 0.000 1.101 91 L HN -0.099 nan 8.230 nan 0.000 0.479 92 V N 3.259 123.188 119.914 0.025 0.000 2.376 92 V HA 0.325 4.445 4.120 0.001 0.000 0.287 92 V C -1.751 174.359 176.094 0.026 0.000 1.015 92 V CA -1.311 61.001 62.300 0.021 0.000 0.834 92 V CB 1.241 33.076 31.823 0.020 0.000 1.001 92 V HN 0.694 nan 8.190 nan 0.000 0.428 93 P HA 0.387 nan 4.420 nan 0.000 0.274 93 P C -2.751 174.556 177.300 0.012 0.000 1.237 93 P CA -1.509 61.600 63.100 0.014 0.000 0.793 93 P CB 0.320 32.027 31.700 0.012 0.000 0.977 94 P HA 0.051 nan 4.420 nan 0.000 0.272 94 P C -0.596 176.705 177.300 0.002 0.000 1.223 94 P CA 0.030 63.129 63.100 -0.002 0.000 0.784 94 P CB 0.490 32.185 31.700 -0.010 0.000 0.923 95 V N 1.922 121.837 119.914 0.001 0.000 2.513 95 V HA 0.336 4.457 4.120 0.001 0.000 0.299 95 V C 0.475 176.570 176.094 0.001 0.000 1.035 95 V CA -0.589 61.716 62.300 0.009 0.000 0.889 95 V CB 1.355 33.193 31.823 0.025 0.000 0.988 95 V HN 0.483 nan 8.190 nan 0.000 0.440 96 E N 3.021 123.222 120.200 0.001 0.000 2.202 96 E HA 0.553 4.903 4.350 0.001 0.000 0.272 96 E C -0.975 175.624 176.600 -0.001 0.000 0.951 96 E CA -0.855 55.541 56.400 -0.006 0.000 0.813 96 E CB 2.147 31.841 29.700 -0.009 0.000 1.151 96 E HN 0.493 nan 8.360 nan 0.000 0.398 97 L N 1.775 122.994 121.223 -0.007 0.000 2.485 97 L HA -0.024 4.316 4.340 0.001 0.000 0.275 97 L C 1.325 178.194 176.870 -0.003 0.000 1.207 97 L CA 0.116 54.954 54.840 -0.002 0.000 0.855 97 L CB 0.372 42.426 42.059 -0.009 0.000 1.114 97 L HN 0.762 nan 8.230 nan 0.000 0.485 98 A N 3.010 125.830 122.820 -0.000 0.000 2.067 98 A HA 0.001 4.321 4.320 0.001 0.000 0.217 98 A C 0.630 178.214 177.584 -0.000 0.000 1.156 98 A CA 0.801 52.837 52.037 -0.003 0.000 0.683 98 A CB -0.203 18.792 19.000 -0.007 0.000 0.808 98 A HN 0.804 nan 8.150 nan 0.000 0.455 99 N N -0.291 118.411 118.700 0.004 0.000 2.617 99 N HA 0.259 5.000 4.740 0.001 0.000 0.263 99 N C -2.758 172.760 175.510 0.014 0.000 1.074 99 N CA -1.153 51.904 53.050 0.012 0.000 0.841 99 N CB 1.461 39.959 38.487 0.018 0.000 1.221 99 N HN -0.059 nan 8.380 nan 0.000 0.529 100 P HA -0.069 nan 4.420 nan 0.000 0.229 100 P C 0.725 178.033 177.300 0.013 0.000 1.150 100 P CA 0.985 64.076 63.100 -0.015 0.000 0.765 100 P CB 0.489 32.177 31.700 -0.020 0.000 0.783 101 E N -0.433 119.813 120.200 0.077 0.000 2.160 101 E HA -0.159 4.192 4.350 0.001 0.000 0.195 101 E C 1.570 178.293 176.600 0.204 0.000 0.991 101 E CA 0.937 57.443 56.400 0.177 0.000 0.810 101 E CB -0.767 29.006 29.700 0.121 0.000 0.742 101 E HN 0.298 nan 8.360 nan 0.000 0.466 102 N N 0.532 119.287 118.700 0.091 0.000 2.550 102 N HA -0.130 4.611 4.740 0.001 0.000 0.186 102 N C 1.510 177.032 175.510 0.019 0.000 1.110 102 N CA 0.479 53.572 53.050 0.071 0.000 0.912 102 N CB 0.036 38.550 38.487 0.045 0.000 0.968 102 N HN 0.138 nan 8.380 nan 0.000 0.448 103 Q N 0.637 120.382 119.800 -0.092 0.000 2.152 103 Q HA -0.092 4.248 4.340 0.001 0.000 0.206 103 Q C 1.337 177.184 176.000 -0.255 0.000 0.985 103 Q CA 1.565 57.220 55.803 -0.246 0.000 0.863 103 Q CB -0.390 28.087 28.738 -0.434 0.000 0.904 103 Q HN 0.343 nan 8.270 nan 0.000 0.422 104 F N -0.363 119.571 119.950 -0.026 0.000 2.113 104 F HA -0.032 4.495 4.527 0.001 0.000 0.297 104 F C 2.313 178.081 175.800 -0.052 0.000 1.103 104 F CA 1.286 59.264 58.000 -0.036 0.000 1.248 104 F CB -0.367 38.601 39.000 -0.054 0.000 0.999 104 F HN 0.016 nan 8.300 nan 0.000 0.475 105 R N 0.347 120.901 120.500 0.091 0.000 2.083 105 R HA -0.141 4.199 4.340 0.001 0.000 0.237 105 R C 2.182 178.537 176.300 0.091 0.000 1.137 105 R CA 1.583 57.671 56.100 -0.020 0.000 0.951 105 R CB -1.098 29.189 30.300 -0.022 0.000 0.851 105 R HN 0.133 nan 8.270 nan 0.000 0.434 106 V N 1.823 121.769 119.914 0.054 0.000 2.324 106 V HA -0.299 3.821 4.120 0.001 0.000 0.250 106 V C 1.612 177.726 176.094 0.034 0.000 1.060 106 V CA 2.075 64.396 62.300 0.035 0.000 1.042 106 V CB -0.465 31.351 31.823 -0.011 0.000 0.650 106 V HN 0.342 nan 8.190 nan 0.000 0.450 107 D N -1.439 118.981 120.400 0.033 0.000 2.144 107 D HA -0.175 4.466 4.640 0.001 0.000 0.200 107 D C 1.931 178.275 176.300 0.072 0.000 0.978 107 D CA 1.382 55.403 54.000 0.035 0.000 0.833 107 D CB -0.208 40.613 40.800 0.035 0.000 0.961 107 D HN 0.618 nan 8.370 nan 0.000 0.470 108 Y N 1.696 121.999 120.300 0.005 0.000 2.181 108 Y HA -0.196 4.354 4.550 0.001 0.000 0.288 108 Y C 2.103 178.036 175.900 0.054 0.000 1.146 108 Y CA 1.181 59.302 58.100 0.034 0.000 1.164 108 Y CB -0.084 38.379 38.460 0.006 0.000 0.982 108 Y HN -0.152 nan 8.280 nan 0.000 0.515 109 I N 0.303 120.933 120.570 0.100 0.000 2.226 109 I HA -0.289 3.881 4.170 0.001 0.000 0.245 109 I C 2.283 178.335 176.117 -0.109 0.000 1.100 109 I CA 1.437 62.746 61.300 0.015 0.000 1.374 109 I CB -1.449 36.604 38.000 0.088 0.000 1.057 109 I HN 0.351 nan 8.210 nan 0.000 0.413 110 L N 0.701 121.879 121.223 -0.074 0.000 2.217 110 L HA -0.110 4.231 4.340 0.001 0.000 0.211 110 L C 2.597 179.396 176.870 -0.118 0.000 1.107 110 L CA 1.153 55.942 54.840 -0.085 0.000 0.783 110 L CB -0.678 41.349 42.059 -0.053 0.000 0.919 110 L HN 0.278 nan 8.230 nan 0.000 0.442 111 S N -0.069 115.545 115.700 -0.143 0.000 2.453 111 S HA -0.082 4.388 4.470 0.001 0.000 0.231 111 S C 1.578 176.053 174.600 -0.209 0.000 1.005 111 S CA 0.873 58.983 58.200 -0.150 0.000 0.949 111 S CB -0.454 62.669 63.200 -0.128 0.000 0.774 111 S HN 0.374 nan 8.310 nan 0.000 0.510 112 V N -1.950 117.773 119.914 -0.319 0.000 3.578 112 V HA 0.393 4.514 4.120 0.001 0.000 0.290 112 V C 1.861 177.715 176.094 -0.400 0.000 1.376 112 V CA 0.365 62.433 62.300 -0.386 0.000 1.083 112 V CB -0.565 30.901 31.823 -0.593 0.000 0.911 112 V HN 0.393 nan 8.190 nan 0.000 0.433 113 M N 1.720 121.158 119.600 -0.270 0.000 2.082 113 M HA -0.168 4.312 4.480 0.001 0.000 0.258 113 M C 1.634 177.815 176.300 -0.198 0.000 1.069 113 M CA 2.426 57.596 55.300 -0.216 0.000 1.102 113 M CB -0.114 32.408 32.600 -0.131 0.000 1.336 113 M HN 0.460 nan 8.290 nan 0.000 0.404 114 N N -0.358 118.248 118.700 -0.156 0.000 2.220 114 N HA 0.134 4.874 4.740 0.001 0.000 0.195 114 N C -0.430 175.021 175.510 -0.099 0.000 1.123 114 N CA 0.090 53.074 53.050 -0.109 0.000 0.874 114 N CB 0.348 38.792 38.487 -0.071 0.000 0.995 114 N HN 0.158 nan 8.380 nan 0.000 0.498 115 V N 4.015 123.855 119.914 -0.123 0.000 2.583 115 V HA -0.081 4.040 4.120 0.001 0.000 0.302 115 V C -1.019 175.054 176.094 -0.036 0.000 1.033 115 V CA -0.362 61.901 62.300 -0.061 0.000 1.194 115 V CB 0.149 31.963 31.823 -0.014 0.000 0.879 115 V HN 0.117 nan 8.190 nan 0.000 0.482 116 P HA -0.064 nan 4.420 nan 0.000 0.198 116 P C 0.183 177.509 177.300 0.043 0.000 1.043 116 P CA 0.647 63.754 63.100 0.011 0.000 0.892 116 P CB 0.084 31.791 31.700 0.012 0.000 0.701 117 D N -0.601 119.830 120.400 0.051 0.000 2.508 117 D HA 0.163 4.803 4.640 0.001 0.000 0.224 117 D C -0.495 175.859 176.300 0.090 0.000 1.171 117 D CA -0.244 53.801 54.000 0.076 0.000 1.006 117 D CB -1.206 39.623 40.800 0.049 0.000 1.073 117 D HN -0.085 nan 8.370 nan 0.000 0.513 118 F N 1.789 121.685 119.950 -0.090 0.000 2.529 118 F HA 0.038 4.565 4.527 0.001 0.000 0.365 118 F C 1.291 177.030 175.800 -0.102 0.000 1.102 118 F CA -0.261 57.587 58.000 -0.253 0.000 1.271 118 F CB 0.896 39.505 39.000 -0.651 0.000 1.120 118 F HN 0.261 nan 8.300 nan 0.000 0.579 119 D N 5.224 125.185 120.400 -0.731 0.000 2.347 119 D HA -0.091 4.549 4.640 0.001 0.000 0.213 119 D C 0.517 176.638 176.300 -0.297 0.000 0.985 119 D CA 0.642 54.402 54.000 -0.400 0.000 0.879 119 D CB -0.264 40.320 40.800 -0.360 0.000 0.919 119 D HN 0.555 nan 8.370 nan 0.000 0.526 120 F N 0.525 119.960 119.950 -0.859 0.000 2.738 120 F HA -0.197 4.330 4.527 0.001 0.000 0.232 120 F C -1.748 173.995 175.800 -0.095 0.000 1.025 120 F CA -0.464 57.291 58.000 -0.410 0.000 0.895 120 F CB -1.506 37.470 39.000 -0.041 0.000 0.839 120 F HN 0.064 nan 8.300 nan 0.000 0.850 121 P HA 0.142 nan 4.420 nan 0.000 0.276 121 P C -2.098 175.365 177.300 0.273 0.000 1.261 121 P CA -1.305 61.840 63.100 0.075 0.000 0.800 121 P CB 0.778 32.467 31.700 -0.018 0.000 1.066 122 P HA -0.126 nan 4.420 nan 0.000 0.222 122 P C 1.156 178.519 177.300 0.104 0.000 1.147 122 P CA 1.365 64.604 63.100 0.231 0.000 0.790 122 P CB -0.010 31.741 31.700 0.086 0.000 0.780 123 E N -0.995 119.192 120.200 -0.021 0.000 2.058 123 E HA -0.206 4.144 4.350 0.001 0.000 0.194 123 E C 1.684 178.019 176.600 -0.441 0.000 0.997 123 E CA 1.053 57.252 56.400 -0.334 0.000 0.801 123 E CB -1.199 28.342 29.700 -0.266 0.000 0.746 123 E HN 0.219 nan 8.360 nan 0.000 0.450 124 F N 0.348 120.202 119.950 -0.159 0.000 2.091 124 F HA -0.291 4.236 4.527 0.001 0.000 0.299 124 F C 1.756 177.491 175.800 -0.109 0.000 1.103 124 F CA 1.566 59.557 58.000 -0.014 0.000 1.228 124 F CB -0.534 38.499 39.000 0.056 0.000 0.984 124 F HN 0.032 nan 8.300 nan 0.000 0.477 125 Y N 0.743 120.980 120.300 -0.105 0.000 2.200 125 Y HA -0.161 4.389 4.550 0.001 0.000 0.290 125 Y C 2.542 178.318 175.900 -0.207 0.000 1.137 125 Y CA 1.756 59.732 58.100 -0.206 0.000 1.163 125 Y CB -1.002 37.437 38.460 -0.035 0.000 0.988 125 Y HN 0.161 nan 8.280 nan 0.000 0.518 126 E N -0.652 119.508 120.200 -0.066 0.000 2.038 126 E HA -0.242 4.109 4.350 0.001 0.000 0.195 126 E C 1.958 178.514 176.600 -0.073 0.000 1.000 126 E CA 1.605 57.937 56.400 -0.114 0.000 0.803 126 E CB -0.253 29.320 29.700 -0.211 0.000 0.750 126 E HN 0.594 nan 8.360 nan 0.000 0.448 127 H N -0.017 118.991 119.070 -0.103 0.000 2.389 127 H HA 0.010 4.566 4.556 0.001 0.000 0.299 127 H C 2.064 177.349 175.328 -0.072 0.000 1.081 127 H CA 1.154 57.147 56.048 -0.092 0.000 1.345 127 H CB -0.626 29.050 29.762 -0.143 0.000 1.393 127 H HN 0.208 nan 8.280 nan 0.000 0.520 128 A N 1.468 124.237 122.820 -0.086 0.000 1.865 128 A HA -0.223 4.097 4.320 0.001 0.000 0.217 128 A C 2.425 180.023 177.584 0.024 0.000 1.191 128 A CA 1.985 53.937 52.037 -0.142 0.000 0.623 128 A CB -0.489 18.241 19.000 -0.449 0.000 0.826 128 A HN 0.372 nan 8.150 nan 0.000 0.444 129 K N -0.473 119.949 120.400 0.037 0.000 2.032 129 K HA -0.128 4.193 4.320 0.001 0.000 0.209 129 K C 2.225 178.902 176.600 0.129 0.000 1.048 129 K CA 1.322 57.683 56.287 0.123 0.000 0.927 129 K CB -0.415 32.137 32.500 0.086 0.000 0.712 129 K HN 0.365 nan 8.250 nan 0.000 0.441 130 A N 1.592 124.467 122.820 0.091 0.000 1.881 130 A HA -0.242 4.078 4.320 0.001 0.000 0.219 130 A C 2.177 179.814 177.584 0.089 0.000 1.215 130 A CA 2.035 54.121 52.037 0.083 0.000 0.648 130 A CB -0.982 18.076 19.000 0.096 0.000 0.832 130 A HN 0.365 nan 8.150 nan 0.000 0.455 131 L N -2.229 119.062 121.223 0.114 0.000 2.012 131 L HA -0.223 4.117 4.340 0.001 0.000 0.210 131 L C 2.651 179.631 176.870 0.183 0.000 1.073 131 L CA 1.774 56.691 54.840 0.128 0.000 0.748 131 L CB -0.586 41.553 42.059 0.133 0.000 0.891 131 L HN 0.795 nan 8.230 nan 0.000 0.431 132 W N 1.284 122.579 121.300 -0.008 0.000 2.392 132 W HA -0.175 4.486 4.660 0.001 0.000 0.279 132 W C 2.105 178.614 176.519 -0.017 0.000 1.225 132 W CA 1.006 58.339 57.345 -0.020 0.000 1.233 132 W CB 0.190 29.627 29.460 -0.039 0.000 1.122 132 W HN 0.255 nan 8.180 nan 0.000 0.561 133 E N 0.178 120.352 120.200 -0.044 0.000 2.107 133 E HA -0.147 4.203 4.350 0.001 0.000 0.191 133 E C 0.686 177.203 176.600 -0.139 0.000 0.982 133 E CA 0.790 57.103 56.400 -0.144 0.000 0.809 133 E CB -0.902 28.771 29.700 -0.045 0.000 0.756 133 E HN 0.249 nan 8.360 nan 0.000 0.459 134 D N 1.479 121.843 120.400 -0.060 0.000 2.487 134 D HA -0.100 4.540 4.640 0.001 0.000 0.243 134 D C 0.958 177.216 176.300 -0.069 0.000 1.154 134 D CA 0.229 54.206 54.000 -0.039 0.000 0.876 134 D CB 1.200 42.006 40.800 0.009 0.000 1.161 134 D HN -0.103 nan 8.370 nan 0.000 0.478 135 E N 3.076 123.239 120.200 -0.061 0.000 2.077 135 E HA -0.098 4.252 4.350 0.001 0.000 0.193 135 E C 1.967 178.553 176.600 -0.025 0.000 0.989 135 E CA 1.696 58.059 56.400 -0.061 0.000 0.800 135 E CB -0.556 29.117 29.700 -0.045 0.000 0.746 135 E HN 0.695 nan 8.360 nan 0.000 0.452 136 G N -0.169 108.628 108.800 -0.005 0.000 2.422 136 G HA2 -0.214 3.746 3.960 0.001 0.000 0.218 136 G HA3 -0.214 3.746 3.960 0.001 0.000 0.218 136 G C 1.673 176.598 174.900 0.042 0.000 1.146 136 G CA 1.049 46.159 45.100 0.016 0.000 0.769 136 G HN 0.263 nan 8.290 nan 0.000 0.547 137 V N 0.495 120.438 119.914 0.048 0.000 2.379 137 V HA -0.121 4.000 4.120 0.001 0.000 0.245 137 V C 2.875 179.062 176.094 0.155 0.000 1.044 137 V CA 1.757 64.122 62.300 0.108 0.000 1.036 137 V CB -0.458 31.444 31.823 0.130 0.000 0.664 137 V HN 0.302 nan 8.190 nan 0.000 0.453 138 R N 0.375 120.901 120.500 0.043 0.000 2.081 138 R HA -0.132 4.208 4.340 0.001 0.000 0.235 138 R C 2.469 178.867 176.300 0.164 0.000 1.131 138 R CA 1.478 57.599 56.100 0.034 0.000 0.960 138 R CB -0.660 29.533 30.300 -0.179 0.000 0.856 138 R HN 0.525 nan 8.270 nan 0.000 0.436 139 A N 0.631 123.509 122.820 0.097 0.000 1.940 139 A HA -0.248 4.072 4.320 0.001 0.000 0.219 139 A C 2.406 180.070 177.584 0.133 0.000 1.176 139 A CA 1.661 53.755 52.037 0.094 0.000 0.631 139 A CB -1.026 18.008 19.000 0.056 0.000 0.814 139 A HN 0.561 nan 8.150 nan 0.000 0.446 140 C N -1.741 117.660 119.300 0.169 0.000 2.432 140 C HA -0.128 4.332 4.460 0.001 0.000 0.277 140 C C 2.500 177.692 174.990 0.336 0.000 1.249 140 C CA 1.256 60.405 59.018 0.219 0.000 1.725 140 C CB -1.388 26.463 27.740 0.185 0.000 2.028 140 C HN 0.740 nan 8.230 nan 0.000 0.477 141 Y N 1.802 122.258 120.300 0.260 0.000 2.165 141 Y HA -0.110 4.440 4.550 0.001 0.000 0.286 141 Y C 2.258 178.253 175.900 0.158 0.000 1.155 141 Y CA 2.221 60.483 58.100 0.270 0.000 1.164 141 Y CB -0.552 38.138 38.460 0.384 0.000 0.978 141 Y HN 0.307 nan 8.280 nan 0.000 0.513 142 E N 0.698 120.900 120.200 0.004 0.000 2.463 142 E HA -0.138 4.213 4.350 0.001 0.000 0.201 142 E C 1.145 177.681 176.600 -0.107 0.000 1.045 142 E CA 0.894 57.220 56.400 -0.124 0.000 0.872 142 E CB -0.183 29.539 29.700 0.035 0.000 0.797 142 E HN 0.579 nan 8.360 nan 0.000 0.538 143 R N 0.075 120.558 120.500 -0.028 0.000 2.586 143 R HA 0.102 4.442 4.340 0.001 0.000 0.336 143 R C 1.759 178.040 176.300 -0.032 0.000 1.060 143 R CA 0.221 56.327 56.100 0.010 0.000 1.079 143 R CB 0.373 30.733 30.300 0.101 0.000 1.317 143 R HN 0.050 nan 8.270 nan 0.000 0.568 144 S N 1.076 116.623 115.700 -0.255 0.000 2.399 144 S HA -0.192 4.278 4.470 0.001 0.000 0.231 144 S C 1.730 175.914 174.600 -0.693 0.000 1.022 144 S CA 1.275 59.054 58.200 -0.702 0.000 0.983 144 S CB -0.298 62.545 63.200 -0.595 0.000 0.803 144 S HN 0.465 nan 8.310 nan 0.000 0.480 145 N N 2.036 120.511 118.700 -0.374 0.000 2.588 145 N HA -0.195 4.545 4.740 0.001 0.000 0.190 145 N C 0.817 176.214 175.510 -0.188 0.000 1.094 145 N CA 1.213 54.093 53.050 -0.284 0.000 0.921 145 N CB -0.488 37.852 38.487 -0.246 0.000 0.959 145 N HN 0.687 nan 8.380 nan 0.000 0.448 146 E N -0.748 119.377 120.200 -0.124 0.000 2.463 146 E HA 0.070 4.420 4.350 0.001 0.000 0.193 146 E C -0.597 176.111 176.600 0.179 0.000 1.041 146 E CA -0.185 56.248 56.400 0.055 0.000 0.879 146 E CB 0.013 29.794 29.700 0.136 0.000 0.997 146 E HN 0.645 nan 8.360 nan 0.000 0.478 147 Y N -2.892 117.404 120.300 -0.007 0.000 2.689 147 Y HA 0.341 4.892 4.550 0.001 0.000 0.333 147 Y C -1.105 174.795 175.900 0.001 0.000 1.208 147 Y CA -1.585 56.517 58.100 0.003 0.000 1.055 147 Y CB 0.651 39.119 38.460 0.013 0.000 1.304 147 Y HN -0.353 nan 8.280 nan 0.000 0.455 148 Q N 2.473 122.363 119.800 0.151 0.000 2.361 148 Q HA 0.407 4.747 4.340 0.001 0.000 0.250 148 Q C -1.536 174.509 176.000 0.074 0.000 1.023 148 Q CA -0.242 55.593 55.803 0.053 0.000 0.915 148 Q CB 1.530 30.308 28.738 0.068 0.000 1.238 148 Q HN 0.691 nan 8.270 nan 0.000 0.451 149 L N 4.151 125.350 121.223 -0.040 0.000 2.438 149 L HA 0.455 4.796 4.340 0.001 0.000 0.270 149 L C -0.269 176.602 176.870 0.001 0.000 0.972 149 L CA -0.774 54.069 54.840 0.005 0.000 0.831 149 L CB 1.402 43.416 42.059 -0.074 0.000 1.273 149 L HN 0.561 nan 8.230 nan 0.000 0.405 150 I N 0.061 120.659 120.570 0.045 0.000 3.161 150 I HA 0.116 4.286 4.170 0.001 0.000 0.284 150 I C 0.039 176.174 176.117 0.032 0.000 1.252 150 I CA 0.095 61.419 61.300 0.041 0.000 1.374 150 I CB 0.409 38.450 38.000 0.069 0.000 1.359 150 I HN 0.662 nan 8.210 nan 0.000 0.606 151 D N 1.585 121.991 120.400 0.010 0.000 2.277 151 D HA -0.066 4.575 4.640 0.001 0.000 0.208 151 D C 1.690 177.979 176.300 -0.018 0.000 0.962 151 D CA 1.300 55.295 54.000 -0.008 0.000 0.865 151 D CB -0.111 40.668 40.800 -0.036 0.000 0.939 151 D HN 0.811 nan 8.370 nan 0.000 0.510 152 C N -0.813 118.467 119.300 -0.033 0.000 2.697 152 C HA 0.702 5.163 4.460 0.001 0.000 0.267 152 C C 2.400 177.352 174.990 -0.062 0.000 1.278 152 C CA -0.527 58.412 59.018 -0.132 0.000 1.708 152 C CB -0.861 26.744 27.740 -0.225 0.000 1.860 152 C HN 0.176 nan 8.230 nan 0.000 0.589 153 A N 2.144 124.971 122.820 0.011 0.000 1.849 153 A HA -0.329 3.991 4.320 0.001 0.000 0.216 153 A C 2.334 179.775 177.584 -0.237 0.000 1.225 153 A CA 2.594 54.602 52.037 -0.049 0.000 0.653 153 A CB -1.337 17.671 19.000 0.014 0.000 0.844 153 A HN 0.733 nan 8.150 nan 0.000 0.453 154 Q N -1.956 117.686 119.800 -0.262 0.000 2.133 154 Q HA -0.293 4.047 4.340 0.001 0.000 0.208 154 Q C 1.924 177.829 176.000 -0.158 0.000 0.991 154 Q CA 2.685 58.289 55.803 -0.332 0.000 0.867 154 Q CB -0.579 28.083 28.738 -0.127 0.000 0.911 154 Q HN 0.738 nan 8.270 nan 0.000 0.417 155 Y N -0.189 119.981 120.300 -0.217 0.000 2.128 155 Y HA -0.258 4.292 4.550 0.000 0.000 0.284 155 Y C 1.471 177.243 175.900 -0.212 0.000 1.154 155 Y CA 2.112 60.065 58.100 -0.245 0.000 1.149 155 Y CB -0.347 37.875 38.460 -0.398 0.000 0.976 155 Y HN 0.221 nan 8.280 nan 0.000 0.505 156 F N -0.475 119.426 119.950 -0.082 0.000 2.187 156 F HA -0.099 4.428 4.527 0.001 0.000 0.295 156 F C 2.211 177.847 175.800 -0.273 0.000 1.091 156 F CA 1.003 58.900 58.000 -0.172 0.000 1.308 156 F CB -1.155 37.824 39.000 -0.035 0.000 1.030 156 F HN 0.010 nan 8.300 nan 0.000 0.487 157 L N -0.212 120.865 121.223 -0.244 0.000 2.043 157 L HA -0.265 4.076 4.340 0.001 0.000 0.212 157 L C 1.972 178.640 176.870 -0.336 0.000 1.075 157 L CA 1.449 55.926 54.840 -0.605 0.000 0.752 157 L CB -0.695 40.378 42.059 -1.642 0.000 0.891 157 L HN 0.028 nan 8.230 nan 0.000 0.432 158 D N 0.225 120.545 120.400 -0.133 0.000 2.263 158 D HA -0.123 4.518 4.640 0.001 0.000 0.208 158 D C 1.177 177.477 176.300 0.001 0.000 0.971 158 D CA 1.038 55.104 54.000 0.110 0.000 0.867 158 D CB 0.036 40.886 40.800 0.082 0.000 0.929 158 D HN 0.431 nan 8.370 nan 0.000 0.492 159 K N 0.184 120.530 120.400 -0.089 0.000 3.205 159 K HA 0.252 4.572 4.320 0.001 0.000 0.202 159 K C 0.728 177.280 176.600 -0.078 0.000 1.160 159 K CA -0.161 56.073 56.287 -0.089 0.000 0.995 159 K CB 0.218 32.629 32.500 -0.148 0.000 1.041 159 K HN 0.024 nan 8.250 nan 0.000 0.507 160 I N 1.032 121.578 120.570 -0.041 0.000 2.286 160 I HA -0.230 3.941 4.170 0.001 0.000 0.245 160 I C 1.180 177.245 176.117 -0.088 0.000 1.104 160 I CA 1.140 62.428 61.300 -0.021 0.000 1.397 160 I CB 0.018 38.045 38.000 0.044 0.000 1.072 160 I HN 0.298 nan 8.210 nan 0.000 0.417 161 D N 0.355 120.711 120.400 -0.072 0.000 2.310 161 D HA -0.104 4.536 4.640 0.001 0.000 0.212 161 D C 2.257 178.473 176.300 -0.139 0.000 0.965 161 D CA 0.937 54.875 54.000 -0.104 0.000 0.879 161 D CB -0.020 40.748 40.800 -0.053 0.000 0.921 161 D HN 0.198 nan 8.370 nan 0.000 0.510 162 V N 0.825 120.656 119.914 -0.138 0.000 2.407 162 V HA -0.108 4.012 4.120 0.001 0.000 0.245 162 V C 2.417 178.305 176.094 -0.344 0.000 1.041 162 V CA 0.803 63.020 62.300 -0.137 0.000 1.040 162 V CB -0.081 31.703 31.823 -0.064 0.000 0.671 162 V HN 0.147 nan 8.190 nan 0.000 0.455 163 I N 0.812 121.082 120.570 -0.499 0.000 2.500 163 I HA -0.189 3.981 4.170 0.001 0.000 0.252 163 I C 2.503 178.209 176.117 -0.686 0.000 1.142 163 I CA 1.350 62.117 61.300 -0.888 0.000 1.451 163 I CB -0.338 37.323 38.000 -0.566 0.000 1.093 163 I HN 0.398 nan 8.210 nan 0.000 0.430 164 K N 0.549 120.566 120.400 -0.638 0.000 2.211 164 K HA -0.091 4.229 4.320 0.001 0.000 0.203 164 K C 0.729 177.044 176.600 -0.474 0.000 1.050 164 K CA 0.588 56.309 56.287 -0.944 0.000 0.945 164 K CB -0.237 31.522 32.500 -1.236 0.000 0.732 164 K HN 0.153 nan 8.250 nan 0.000 0.451 165 Q N 2.192 121.824 119.800 -0.280 0.000 2.333 165 Q HA -0.085 4.255 4.340 0.001 0.000 0.299 165 Q C 0.374 176.350 176.000 -0.041 0.000 1.067 165 Q CA 0.787 56.522 55.803 -0.113 0.000 0.943 165 Q CB 0.679 29.399 28.738 -0.030 0.000 1.233 165 Q HN 0.526 nan 8.270 nan 0.000 0.401 166 D N 0.597 120.984 120.400 -0.022 0.000 2.289 166 D HA -0.132 4.508 4.640 0.001 0.000 0.207 166 D C 0.372 176.688 176.300 0.027 0.000 0.966 166 D CA 0.735 54.738 54.000 0.004 0.000 0.868 166 D CB 0.025 40.823 40.800 -0.003 0.000 0.943 166 D HN 0.588 nan 8.370 nan 0.000 0.514 167 D N -0.461 119.957 120.400 0.031 0.000 2.525 167 D HA -0.047 4.594 4.640 0.001 0.000 0.229 167 D C -0.171 176.155 176.300 0.044 0.000 1.202 167 D CA -0.846 53.168 54.000 0.023 0.000 0.828 167 D CB -0.922 39.881 40.800 0.004 0.000 1.008 167 D HN 0.204 nan 8.370 nan 0.000 0.493 168 Y N 1.446 121.714 120.300 -0.053 0.000 2.526 168 Y HA 0.271 4.822 4.550 0.001 0.000 0.330 168 Y C -0.789 175.087 175.900 -0.040 0.000 1.156 168 Y CA -0.493 57.576 58.100 -0.052 0.000 1.419 168 Y CB 1.097 39.515 38.460 -0.070 0.000 1.250 168 Y HN -0.094 nan 8.280 nan 0.000 0.540 169 V N 9.583 129.114 119.914 -0.638 0.000 2.444 169 V HA 0.519 4.640 4.120 0.001 0.000 0.294 169 V C -2.489 173.075 176.094 -0.883 0.000 1.022 169 V CA -2.501 59.406 62.300 -0.655 0.000 0.850 169 V CB 1.362 33.017 31.823 -0.282 0.000 0.992 169 V HN 0.818 nan 8.190 nan 0.000 0.426 170 P HA 0.259 nan 4.420 nan 0.000 0.271 170 P C -0.302 176.917 177.300 -0.136 0.000 1.216 170 P CA 0.087 62.950 63.100 -0.395 0.000 0.771 170 P CB 0.653 32.271 31.700 -0.138 0.000 0.864 171 S N 1.194 116.899 115.700 0.008 0.000 2.608 171 S HA 0.090 4.561 4.470 0.001 0.000 0.261 171 S C 0.870 175.489 174.600 0.032 0.000 1.314 171 S CA -0.203 58.014 58.200 0.028 0.000 0.992 171 S CB 0.380 63.630 63.200 0.084 0.000 0.935 171 S HN 0.310 nan 8.310 nan 0.000 0.564 172 D N 0.419 120.822 120.400 0.006 0.000 2.123 172 D HA -0.118 4.522 4.640 0.001 0.000 0.196 172 D C 1.951 178.249 176.300 -0.003 0.000 0.992 172 D CA 1.628 55.620 54.000 -0.013 0.000 0.833 172 D CB -0.394 40.385 40.800 -0.036 0.000 0.954 172 D HN 0.708 nan 8.370 nan 0.000 0.455 173 Q N 0.661 120.473 119.800 0.019 0.000 2.170 173 Q HA -0.129 4.211 4.340 0.001 0.000 0.203 173 Q C 1.158 177.163 176.000 0.009 0.000 0.976 173 Q CA 1.435 57.231 55.803 -0.012 0.000 0.858 173 Q CB -0.161 28.597 28.738 0.034 0.000 0.907 173 Q HN 0.178 nan 8.270 nan 0.000 0.433 174 D N -0.362 120.154 120.400 0.193 0.000 2.144 174 D HA -0.129 4.511 4.640 0.001 0.000 0.199 174 D C 1.738 178.191 176.300 0.255 0.000 0.984 174 D CA 0.964 55.189 54.000 0.374 0.000 0.834 174 D CB -0.108 40.965 40.800 0.455 0.000 0.955 174 D HN 0.325 nan 8.370 nan 0.000 0.465 175 L N 0.098 121.391 121.223 0.116 0.000 2.141 175 L HA -0.080 4.260 4.340 0.001 0.000 0.209 175 L C 2.488 179.368 176.870 0.018 0.000 1.094 175 L CA 0.441 55.318 54.840 0.061 0.000 0.763 175 L CB -0.273 41.789 42.059 0.006 0.000 0.908 175 L HN 0.040 nan 8.230 nan 0.000 0.437 176 L N -0.514 120.688 121.223 -0.034 0.000 2.017 176 L HA -0.174 4.166 4.340 0.001 0.000 0.208 176 L C 2.810 179.616 176.870 -0.108 0.000 1.073 176 L CA 1.224 56.011 54.840 -0.088 0.000 0.745 176 L CB -0.444 41.537 42.059 -0.131 0.000 0.894 176 L HN 0.233 nan 8.230 nan 0.000 0.432 177 R N -0.466 119.931 120.500 -0.172 0.000 2.235 177 R HA -0.022 4.318 4.340 0.001 0.000 0.213 177 R C 0.880 177.171 176.300 -0.016 0.000 1.059 177 R CA 0.201 56.137 56.100 -0.272 0.000 0.997 177 R CB -0.843 28.994 30.300 -0.773 0.000 0.884 177 R HN 0.349 nan 8.270 nan 0.000 0.462 178 C N 3.492 122.910 119.300 0.196 0.000 2.657 178 C HA 0.132 4.592 4.460 0.001 0.000 0.404 178 C C 0.875 175.947 174.990 0.136 0.000 1.369 178 C CA -0.642 58.555 59.018 0.298 0.000 1.665 178 C CB -0.636 27.241 27.740 0.229 0.000 2.453 178 C HN 0.231 nan 8.230 nan 0.000 0.599 179 R N 5.262 125.851 120.500 0.147 0.000 2.198 179 R HA 0.555 4.896 4.340 0.001 0.000 0.339 179 R C -1.463 174.869 176.300 0.053 0.000 1.020 179 R CA -0.117 56.029 56.100 0.076 0.000 0.864 179 R CB 1.050 31.398 30.300 0.079 0.000 1.105 179 R HN 0.699 nan 8.270 nan 0.000 0.463 180 V N 6.735 126.662 119.914 0.021 0.000 2.482 180 V HA 0.251 4.371 4.120 0.001 0.000 0.295 180 V C 0.371 176.462 176.094 -0.005 0.000 1.026 180 V CA -0.867 61.436 62.300 0.005 0.000 0.856 180 V CB 1.941 33.753 31.823 -0.018 0.000 1.001 180 V HN 0.717 nan 8.190 nan 0.000 0.424 181 L N 4.518 125.749 121.223 0.013 0.000 2.540 181 L HA 0.175 4.515 4.340 0.001 0.000 0.276 181 L C 0.417 177.294 176.870 0.012 0.000 1.212 181 L CA 0.710 55.565 54.840 0.025 0.000 0.893 181 L CB 0.878 42.962 42.059 0.042 0.000 1.138 181 L HN 0.715 nan 8.230 nan 0.000 0.491 182 T N 3.085 117.654 114.554 0.026 0.000 2.767 182 T HA 0.350 4.700 4.350 0.001 0.000 0.288 182 T C -0.235 174.555 174.700 0.150 0.000 0.963 182 T CA -0.548 61.572 62.100 0.032 0.000 1.019 182 T CB 0.989 69.870 68.868 0.022 0.000 0.923 182 T HN 0.695 nan 8.240 nan 0.000 0.468 183 S N 1.881 117.716 115.700 0.225 0.000 2.707 183 S HA 0.847 5.318 4.470 0.001 0.000 0.312 183 S C 0.225 175.049 174.600 0.373 0.000 1.116 183 S CA -0.399 57.952 58.200 0.252 0.000 1.078 183 S CB 1.144 64.446 63.200 0.170 0.000 0.997 183 S HN 1.383 nan 8.310 nan 0.000 0.477 184 G N 2.079 111.059 108.800 0.300 0.000 2.498 184 G HA2 0.044 4.004 3.960 0.001 0.000 0.651 184 G HA3 0.044 4.004 3.960 0.001 0.000 0.651 184 G C -1.115 173.895 174.900 0.183 0.000 1.284 184 G CA -0.656 44.541 45.100 0.161 0.000 0.950 184 G HN 1.059 nan 8.290 nan 0.000 0.511 185 I N -0.422 120.105 120.570 -0.071 0.000 2.354 185 I HA 0.648 4.819 4.170 0.001 0.000 0.292 185 I C -0.768 175.220 176.117 -0.214 0.000 0.989 185 I CA -0.591 60.734 61.300 0.042 0.000 1.188 185 I CB 1.425 39.487 38.000 0.104 0.000 1.342 185 I HN 0.295 nan 8.210 nan 0.000 0.457 186 F N 3.891 123.916 119.950 0.124 0.000 2.496 186 F HA 0.360 4.887 4.527 0.000 0.000 0.341 186 F C 0.352 176.156 175.800 0.006 0.000 1.134 186 F CA -0.661 57.377 58.000 0.064 0.000 0.968 186 F CB 1.431 40.454 39.000 0.038 0.000 1.205 186 F HN 0.474 nan 8.300 nan 0.000 0.436 187 E N 1.740 121.971 120.200 0.051 0.000 2.331 187 E HA 0.457 4.807 4.350 0.001 0.000 0.272 187 E C -0.897 175.609 176.600 -0.157 0.000 1.036 187 E CA -0.084 56.168 56.400 -0.247 0.000 0.864 187 E CB 0.946 30.429 29.700 -0.362 0.000 1.035 187 E HN 0.557 nan 8.360 nan 0.000 0.408 188 T N 4.775 119.201 114.554 -0.213 0.000 2.965 188 T HA 0.263 4.613 4.350 0.001 0.000 0.306 188 T C -0.977 173.656 174.700 -0.111 0.000 0.991 188 T CA -0.805 61.242 62.100 -0.089 0.000 1.001 188 T CB 0.907 69.787 68.868 0.021 0.000 0.984 188 T HN 0.350 nan 8.240 nan 0.000 0.446 189 K N 3.033 123.332 120.400 -0.169 0.000 2.144 189 K HA 0.777 5.097 4.320 0.001 0.000 0.270 189 K C -0.523 176.116 176.600 0.064 0.000 1.005 189 K CA -0.657 55.486 56.287 -0.240 0.000 0.932 189 K CB 0.927 33.215 32.500 -0.353 0.000 1.021 189 K HN 0.625 nan 8.250 nan 0.000 0.462 190 F N -1.673 118.298 119.950 0.035 0.000 2.779 190 F HA 0.366 4.893 4.527 -0.000 0.000 0.316 190 F C -1.514 174.393 175.800 0.178 0.000 1.164 190 F CA -1.288 56.764 58.000 0.086 0.000 0.924 190 F CB 1.529 40.570 39.000 0.068 0.000 1.348 190 F HN 0.371 nan 8.300 nan 0.000 0.467 191 Q N 1.640 121.697 119.800 0.429 0.000 2.340 191 Q HA 0.746 5.086 4.340 0.001 0.000 0.268 191 Q C -2.208 174.011 176.000 0.365 0.000 1.031 191 Q CA -0.904 55.088 55.803 0.315 0.000 0.804 191 Q CB 2.516 31.359 28.738 0.176 0.000 1.286 191 Q HN 0.747 nan 8.270 nan 0.000 0.448 192 V N 4.175 124.304 119.914 0.358 0.000 2.482 192 V HA 0.208 4.328 4.120 0.001 0.000 0.295 192 V C -0.756 175.443 176.094 0.174 0.000 1.026 192 V CA -0.691 61.739 62.300 0.216 0.000 0.856 192 V CB 1.739 33.648 31.823 0.144 0.000 1.001 192 V HN 0.985 nan 8.190 nan 0.000 0.424 193 D N 4.312 124.779 120.400 0.112 0.000 2.704 193 D HA -0.201 4.439 4.640 0.001 0.000 0.232 193 D C 0.996 177.338 176.300 0.070 0.000 1.183 193 D CA 1.216 55.265 54.000 0.082 0.000 0.647 193 D CB -0.526 40.314 40.800 0.067 0.000 1.013 193 D HN 0.939 nan 8.370 nan 0.000 0.415 194 K N -3.204 117.239 120.400 0.071 0.000 3.193 194 K HA -0.251 4.070 4.320 0.001 0.000 0.294 194 K C 0.055 176.664 176.600 0.015 0.000 1.185 194 K CA 1.020 57.331 56.287 0.041 0.000 0.866 194 K CB -1.243 31.271 32.500 0.023 0.000 1.227 194 K HN 0.273 nan 8.250 nan 0.000 0.467 195 V N 0.936 120.875 119.914 0.041 0.000 2.532 195 V HA 0.279 4.399 4.120 0.001 0.000 0.295 195 V C 0.267 176.314 176.094 -0.079 0.000 1.041 195 V CA -0.900 61.368 62.300 -0.053 0.000 0.926 195 V CB 1.799 33.602 31.823 -0.032 0.000 0.992 195 V HN 0.108 nan 8.190 nan 0.000 0.457 196 N N 2.271 120.795 118.700 -0.293 0.000 2.430 196 N HA 0.707 5.448 4.740 0.001 0.000 0.292 196 N C -1.255 173.936 175.510 -0.532 0.000 1.051 196 N CA -0.199 52.699 53.050 -0.254 0.000 0.917 196 N CB 1.251 39.639 38.487 -0.164 0.000 1.164 196 N HN 0.505 nan 8.380 nan 0.000 0.484 197 F N 0.442 120.227 119.950 -0.275 0.000 2.540 197 F HA 0.358 4.885 4.527 0.000 0.000 0.317 197 F C 0.192 175.827 175.800 -0.274 0.000 1.104 197 F CA -0.613 57.164 58.000 -0.370 0.000 0.913 197 F CB 1.615 40.096 39.000 -0.865 0.000 1.170 197 F HN 0.300 nan 8.300 nan 0.000 0.450 198 H N 3.877 122.868 119.070 -0.132 0.000 2.638 198 H HA 0.400 4.957 4.556 0.001 0.000 0.317 198 H C -0.921 174.294 175.328 -0.187 0.000 1.006 198 H CA -0.653 55.272 56.048 -0.206 0.000 1.222 198 H CB 2.002 31.701 29.762 -0.106 0.000 1.419 198 H HN 0.522 nan 8.280 nan 0.000 0.489 199 M N 3.713 123.195 119.600 -0.198 0.000 2.238 199 M HA 0.307 4.787 4.480 0.001 0.000 0.350 199 M C -1.455 174.678 176.300 -0.278 0.000 1.138 199 M CA -0.648 54.615 55.300 -0.063 0.000 1.040 199 M CB 0.742 33.411 32.600 0.114 0.000 1.639 199 M HN 0.375 nan 8.290 nan 0.000 0.451 200 F N 2.676 122.676 119.950 0.083 0.000 2.347 200 F HA 0.310 4.838 4.527 0.001 0.000 0.366 200 F C -0.057 175.771 175.800 0.047 0.000 1.107 200 F CA -0.918 57.123 58.000 0.069 0.000 1.058 200 F CB 0.830 39.860 39.000 0.051 0.000 1.236 200 F HN 0.408 nan 8.300 nan 0.000 0.456 201 D N 3.555 124.086 120.400 0.218 0.000 2.225 201 D HA 0.455 5.096 4.640 0.001 0.000 0.248 201 D C -0.614 175.820 176.300 0.222 0.000 1.096 201 D CA -0.020 54.080 54.000 0.167 0.000 0.863 201 D CB 1.544 42.426 40.800 0.137 0.000 1.156 201 D HN 0.313 nan 8.370 nan 0.000 0.450 202 V N 0.625 120.622 119.914 0.138 0.000 3.158 202 V HA 0.915 5.035 4.120 0.001 0.000 0.315 202 V C 0.492 176.746 176.094 0.266 0.000 1.148 202 V CA -0.967 61.453 62.300 0.200 0.000 1.042 202 V CB 1.268 33.114 31.823 0.039 0.000 1.101 202 V HN 0.502 nan 8.190 nan 0.000 0.448 203 G N -0.030 109.000 108.800 0.384 0.000 2.339 203 G HA2 0.483 4.443 3.960 0.001 0.000 0.287 203 G HA3 0.483 4.443 3.960 0.001 0.000 0.287 203 G C 0.794 175.961 174.900 0.444 0.000 1.163 203 G CA 0.100 45.402 45.100 0.337 0.000 0.872 203 G HN 1.429 nan 8.290 nan 0.000 0.464 204 G N 1.337 110.324 108.800 0.312 0.000 2.430 204 G HA2 -0.036 3.925 3.960 0.001 0.000 0.216 204 G HA3 -0.036 3.925 3.960 0.001 0.000 0.216 204 G C 0.925 175.961 174.900 0.227 0.000 1.146 204 G CA 0.135 45.435 45.100 0.333 0.000 0.793 204 G HN 0.657 nan 8.290 nan 0.000 0.537 205 Q N -0.421 119.467 119.800 0.146 0.000 2.700 205 Q HA 0.191 4.532 4.340 0.001 0.000 0.232 205 Q C 1.438 177.446 176.000 0.014 0.000 1.110 205 Q CA -0.120 55.730 55.803 0.077 0.000 1.026 205 Q CB 0.598 29.377 28.738 0.068 0.000 1.311 205 Q HN 0.231 nan 8.270 nan 0.000 0.583 206 R N 0.406 120.899 120.500 -0.011 0.000 2.100 206 R HA -0.083 4.257 4.340 0.001 0.000 0.220 206 R C 1.122 177.373 176.300 -0.082 0.000 1.091 206 R CA 1.418 57.479 56.100 -0.065 0.000 0.986 206 R CB 0.005 30.285 30.300 -0.033 0.000 0.888 206 R HN 0.642 nan 8.270 nan 0.000 0.444 207 D N 0.560 120.938 120.400 -0.035 0.000 2.371 207 D HA -0.084 4.556 4.640 0.001 0.000 0.221 207 D C 1.240 177.524 176.300 -0.026 0.000 0.986 207 D CA 0.648 54.631 54.000 -0.028 0.000 0.899 207 D CB 0.138 40.938 40.800 -0.000 0.000 0.902 207 D HN 0.118 nan 8.370 nan 0.000 0.530 208 E N 0.088 120.273 120.200 -0.025 0.000 2.431 208 E HA 0.121 4.472 4.350 0.001 0.000 0.200 208 E C 1.658 178.202 176.600 -0.095 0.000 0.995 208 E CA 0.038 56.455 56.400 0.029 0.000 0.915 208 E CB 0.184 29.965 29.700 0.135 0.000 0.930 208 E HN 0.288 nan 8.360 nan 0.000 0.496 209 R N 1.147 121.414 120.500 -0.388 0.000 2.237 209 R HA -0.045 4.296 4.340 0.001 0.000 0.219 209 R C 2.346 178.260 176.300 -0.643 0.000 1.080 209 R CA 0.871 56.329 56.100 -1.070 0.000 0.995 209 R CB -0.164 29.534 30.300 -1.004 0.000 0.875 209 R HN 0.131 nan 8.270 nan 0.000 0.462 210 R N 0.955 121.290 120.500 -0.276 0.000 2.120 210 R HA -0.102 4.239 4.340 0.001 0.000 0.234 210 R C 1.341 177.600 176.300 -0.069 0.000 1.123 210 R CA 1.331 57.342 56.100 -0.148 0.000 0.975 210 R CB -0.216 30.027 30.300 -0.094 0.000 0.866 210 R HN 0.080 nan 8.270 nan 0.000 0.446 211 K N -0.170 120.248 120.400 0.030 0.000 2.288 211 K HA -0.059 4.262 4.320 0.001 0.000 0.201 211 K C 1.540 178.276 176.600 0.227 0.000 1.048 211 K CA 0.922 57.277 56.287 0.113 0.000 0.956 211 K CB -0.065 32.531 32.500 0.160 0.000 0.746 211 K HN 0.169 nan 8.250 nan 0.000 0.461 212 W N 1.342 122.647 121.300 0.008 0.000 2.304 212 W HA -0.213 4.447 4.660 0.001 0.000 0.315 212 W C 1.940 178.447 176.519 -0.020 0.000 1.233 212 W CA 0.320 57.736 57.345 0.118 0.000 1.261 212 W CB -1.164 28.463 29.460 0.278 0.000 1.150 212 W HN 0.052 nan 8.180 nan 0.000 0.494 213 I N 0.990 121.421 120.570 -0.232 0.000 2.227 213 I HA -0.393 3.777 4.170 0.001 0.000 0.250 213 I C 2.139 178.074 176.117 -0.304 0.000 1.087 213 I CA 2.025 62.885 61.300 -0.733 0.000 1.352 213 I CB -0.674 36.959 38.000 -0.612 0.000 1.043 213 I HN 0.123 nan 8.210 nan 0.000 0.425 214 Q N -1.270 118.455 119.800 -0.125 0.000 2.437 214 Q HA -0.107 4.233 4.340 0.001 0.000 0.210 214 Q C 1.747 177.689 176.000 -0.097 0.000 0.972 214 Q CA 1.393 57.133 55.803 -0.105 0.000 0.903 214 Q CB -0.133 28.561 28.738 -0.073 0.000 0.967 214 Q HN 0.583 nan 8.270 nan 0.000 0.486 215 C N -0.835 118.458 119.300 -0.012 0.000 3.104 215 C HA 0.247 4.707 4.460 0.001 0.000 0.284 215 C C 1.279 176.295 174.990 0.043 0.000 1.326 215 C CA -0.704 58.231 59.018 -0.139 0.000 1.725 215 C CB -0.766 26.802 27.740 -0.288 0.000 2.156 215 C HN 0.398 nan 8.230 nan 0.000 0.638 216 F N 2.123 121.987 119.950 -0.143 0.000 2.128 216 F HA 0.037 4.564 4.527 0.000 0.000 0.295 216 F C 1.426 177.176 175.800 -0.082 0.000 1.100 216 F CA 0.931 58.882 58.000 -0.081 0.000 1.260 216 F CB -0.767 38.187 39.000 -0.076 0.000 1.009 216 F HN 0.217 nan 8.300 nan 0.000 0.476 217 N N 0.745 119.487 118.700 0.071 0.000 2.492 217 N HA -0.048 4.692 4.740 0.001 0.000 0.260 217 N C -0.723 174.774 175.510 -0.022 0.000 1.215 217 N CA 0.284 53.337 53.050 0.004 0.000 0.923 217 N CB 0.061 38.523 38.487 -0.042 0.000 1.092 217 N HN 0.100 nan 8.380 nan 0.000 0.448 218 D N 0.627 121.021 120.400 -0.009 0.000 2.904 218 D HA -0.181 4.460 4.640 0.001 0.000 0.231 218 D C -1.312 174.989 176.300 0.001 0.000 1.185 218 D CA 0.473 54.471 54.000 -0.003 0.000 0.783 218 D CB -0.513 40.282 40.800 -0.009 0.000 0.961 218 D HN 0.184 nan 8.370 nan 0.000 0.409 219 V N 0.782 120.703 119.914 0.010 0.000 2.628 219 V HA 0.310 4.430 4.120 0.001 0.000 0.306 219 V C 1.373 177.515 176.094 0.080 0.000 1.045 219 V CA -0.069 62.246 62.300 0.026 0.000 0.905 219 V CB 2.233 34.035 31.823 -0.034 0.000 0.997 219 V HN 0.341 nan 8.190 nan 0.000 0.436 220 T N 4.764 119.398 114.554 0.134 0.000 2.698 220 T HA 0.360 4.711 4.350 0.001 0.000 0.260 220 T C 0.395 175.170 174.700 0.126 0.000 1.044 220 T CA 1.393 63.608 62.100 0.191 0.000 1.149 220 T CB 0.059 69.050 68.868 0.205 0.000 0.864 220 T HN 1.160 nan 8.240 nan 0.000 0.419 221 A N -0.079 122.802 122.820 0.101 0.000 2.599 221 A HA 0.633 4.953 4.320 0.001 0.000 0.290 221 A C -1.648 175.973 177.584 0.063 0.000 1.101 221 A CA -0.813 51.276 52.037 0.087 0.000 0.674 221 A CB 0.919 19.985 19.000 0.109 0.000 1.277 221 A HN 0.149 nan 8.150 nan 0.000 0.419 222 I N 1.001 121.608 120.570 0.062 0.000 2.396 222 I HA 0.348 4.519 4.170 0.001 0.000 0.292 222 I C -0.363 175.781 176.117 0.046 0.000 0.999 222 I CA -0.180 61.145 61.300 0.041 0.000 1.310 222 I CB 0.877 38.914 38.000 0.062 0.000 1.404 222 I HN 0.447 nan 8.210 nan 0.000 0.496 223 I N 6.498 127.050 120.570 -0.031 0.000 2.328 223 I HA 0.221 4.392 4.170 0.001 0.000 0.287 223 I C -0.590 175.483 176.117 -0.072 0.000 1.012 223 I CA -0.391 60.800 61.300 -0.183 0.000 1.195 223 I CB 0.879 38.649 38.000 -0.384 0.000 1.350 223 I HN 0.338 nan 8.210 nan 0.000 0.464 224 F N 7.940 127.814 119.950 -0.126 0.000 2.411 224 F HA 0.587 5.114 4.527 0.001 0.000 0.352 224 F C -0.376 175.411 175.800 -0.021 0.000 1.123 224 F CA -0.556 57.438 58.000 -0.009 0.000 1.044 224 F CB 1.001 40.096 39.000 0.158 0.000 1.135 224 F HN 0.043 nan 8.300 nan 0.000 0.461 225 V N 5.754 125.445 119.914 -0.372 0.000 2.630 225 V HA 0.728 4.849 4.120 0.001 0.000 0.305 225 V C -0.716 175.223 176.094 -0.259 0.000 1.046 225 V CA -0.956 61.247 62.300 -0.162 0.000 0.934 225 V CB 1.531 33.309 31.823 -0.075 0.000 1.003 225 V HN 0.530 nan 8.190 nan 0.000 0.451 226 V N 2.051 121.904 119.914 -0.101 0.000 2.612 226 V HA 0.577 4.697 4.120 0.001 0.000 0.301 226 V C 0.318 176.414 176.094 0.003 0.000 1.059 226 V CA -0.639 61.634 62.300 -0.045 0.000 0.886 226 V CB 1.889 33.674 31.823 -0.063 0.000 1.007 226 V HN 1.083 nan 8.190 nan 0.000 0.426 227 A N 3.141 125.978 122.820 0.028 0.000 2.770 227 A HA 0.290 4.610 4.320 0.001 0.000 0.292 227 A C 1.500 179.118 177.584 0.058 0.000 1.604 227 A CA 0.388 52.443 52.037 0.029 0.000 1.271 227 A CB -0.332 18.680 19.000 0.021 0.000 1.075 227 A HN 0.918 nan 8.150 nan 0.000 0.573 228 S N 1.479 117.212 115.700 0.054 0.000 2.387 228 S HA -0.205 4.265 4.470 0.001 0.000 0.230 228 S C 2.328 177.000 174.600 0.120 0.000 1.035 228 S CA 1.927 60.175 58.200 0.081 0.000 1.014 228 S CB -0.241 62.998 63.200 0.066 0.000 0.836 228 S HN 1.073 nan 8.310 nan 0.000 0.466 229 S N 1.222 116.978 115.700 0.094 0.000 2.453 229 S HA 0.057 4.527 4.470 0.001 0.000 0.231 229 S C 1.295 175.896 174.600 0.002 0.000 1.005 229 S CA 0.479 58.742 58.200 0.106 0.000 0.949 229 S CB -0.309 62.909 63.200 0.030 0.000 0.774 229 S HN 0.287 nan 8.310 nan 0.000 0.510 230 S N 2.112 117.804 115.700 -0.014 0.000 2.967 230 S HA 0.169 4.639 4.470 0.001 0.000 0.254 230 S C 0.804 175.337 174.600 -0.111 0.000 1.089 230 S CA -0.318 57.819 58.200 -0.105 0.000 1.183 230 S CB -0.879 62.295 63.200 -0.045 0.000 0.848 230 S HN 0.832 nan 8.310 nan 0.000 0.477 231 Y N 1.266 121.499 120.300 -0.111 0.000 2.457 231 Y HA 0.110 4.660 4.550 0.001 0.000 0.292 231 Y C 1.261 176.978 175.900 -0.305 0.000 1.125 231 Y CA 0.766 58.797 58.100 -0.116 0.000 1.254 231 Y CB -0.613 37.758 38.460 -0.149 0.000 1.012 231 Y HN 0.320 nan 8.280 nan 0.000 0.555 232 N N 0.603 118.689 118.700 -1.024 0.000 2.279 232 N HA 0.181 4.922 4.740 0.001 0.000 0.226 232 N C -0.714 174.379 175.510 -0.695 0.000 1.126 232 N CA 0.006 52.312 53.050 -1.241 0.000 0.846 232 N CB -0.170 37.706 38.487 -1.019 0.000 1.050 232 N HN 0.422 nan 8.380 nan 0.000 0.502 233 M N 0.098 119.441 119.600 -0.428 0.000 2.572 233 M HA 0.446 4.926 4.480 0.001 0.000 0.299 233 M C -0.246 175.985 176.300 -0.114 0.000 1.205 233 M CA -1.212 53.950 55.300 -0.231 0.000 0.876 233 M CB 3.006 35.489 32.600 -0.196 0.000 1.728 233 M HN -0.056 nan 8.290 nan 0.000 0.458 234 V N -0.336 119.540 119.914 -0.063 0.000 3.211 234 V HA 0.722 4.842 4.120 0.001 0.000 0.319 234 V C -0.211 175.883 176.094 -0.000 0.000 1.096 234 V CA -0.945 61.348 62.300 -0.012 0.000 1.029 234 V CB 1.194 33.022 31.823 0.007 0.000 1.137 234 V HN 0.854 nan 8.190 nan 0.000 0.453 235 I N -1.210 119.372 120.570 0.021 0.000 2.677 235 I HA 0.557 4.727 4.170 0.001 0.000 0.305 235 I C 1.455 177.590 176.117 0.029 0.000 0.988 235 I CA -0.815 60.502 61.300 0.029 0.000 1.260 235 I CB 0.904 38.931 38.000 0.044 0.000 1.410 235 I HN 0.544 nan 8.210 nan 0.000 0.523 236 R N 1.551 122.071 120.500 0.032 0.000 2.096 236 R HA -0.140 4.201 4.340 0.001 0.000 0.235 236 R C 1.721 178.041 176.300 0.034 0.000 1.127 236 R CA 1.764 57.885 56.100 0.035 0.000 0.968 236 R CB -0.245 30.078 30.300 0.037 0.000 0.861 236 R HN 0.733 nan 8.270 nan 0.000 0.440 237 E N 0.263 120.484 120.200 0.035 0.000 2.160 237 E HA -0.181 4.169 4.350 0.001 0.000 0.195 237 E C 0.808 177.424 176.600 0.027 0.000 0.991 237 E CA 1.672 58.091 56.400 0.030 0.000 0.810 237 E CB 0.071 29.790 29.700 0.031 0.000 0.742 237 E HN 0.485 nan 8.360 nan 0.000 0.466 238 D N -2.810 117.607 120.400 0.029 0.000 2.567 238 D HA 0.015 4.656 4.640 0.001 0.000 0.268 238 D C -0.022 176.295 176.300 0.028 0.000 1.448 238 D CA -0.177 53.839 54.000 0.026 0.000 0.811 238 D CB -0.542 40.273 40.800 0.025 0.000 1.192 238 D HN -0.103 nan 8.370 nan 0.000 0.488 239 N N 0.514 119.233 118.700 0.031 0.000 2.678 239 N HA -0.233 4.507 4.740 0.001 0.000 0.250 239 N C 0.515 176.044 175.510 0.032 0.000 1.136 239 N CA 1.587 54.657 53.050 0.033 0.000 0.757 239 N CB -0.583 37.926 38.487 0.037 0.000 1.135 239 N HN 0.647 nan 8.380 nan 0.000 0.565 240 Q N -2.334 117.484 119.800 0.030 0.000 2.519 240 Q HA 0.150 4.490 4.340 0.001 0.000 0.248 240 Q C -0.279 175.739 176.000 0.030 0.000 0.804 240 Q CA 0.275 56.096 55.803 0.030 0.000 0.979 240 Q CB 0.416 29.170 28.738 0.027 0.000 1.282 240 Q HN 0.186 nan 8.270 nan 0.000 0.558 241 T N 2.627 117.200 114.554 0.032 0.000 2.834 241 T HA 0.028 4.378 4.350 0.001 0.000 0.298 241 T C -0.022 174.705 174.700 0.044 0.000 0.966 241 T CA -0.164 61.959 62.100 0.037 0.000 1.141 241 T CB 0.262 69.156 68.868 0.043 0.000 0.905 241 T HN 0.142 nan 8.240 nan 0.000 0.535 242 N N 2.902 121.631 118.700 0.047 0.000 2.447 242 N HA 0.001 4.741 4.740 0.001 0.000 0.263 242 N C 1.322 176.893 175.510 0.102 0.000 1.226 242 N CA -0.077 53.012 53.050 0.064 0.000 0.906 242 N CB 0.527 39.059 38.487 0.074 0.000 1.060 242 N HN 0.519 nan 8.380 nan 0.000 0.468 243 R N 2.180 122.727 120.500 0.080 0.000 2.091 243 R HA -0.180 4.161 4.340 0.001 0.000 0.238 243 R C 1.791 178.183 176.300 0.154 0.000 1.136 243 R CA 1.232 57.388 56.100 0.093 0.000 0.959 243 R CB -0.183 30.143 30.300 0.043 0.000 0.856 243 R HN 0.538 nan 8.270 nan 0.000 0.437 244 L N 0.870 122.211 121.223 0.196 0.000 2.027 244 L HA -0.155 4.185 4.340 0.001 0.000 0.206 244 L C 2.311 179.338 176.870 0.261 0.000 1.074 244 L CA 1.793 56.767 54.840 0.224 0.000 0.745 244 L CB -0.576 41.580 42.059 0.162 0.000 0.898 244 L HN 0.025 nan 8.230 nan 0.000 0.433 245 Q N -0.111 119.907 119.800 0.363 0.000 2.181 245 Q HA -0.270 4.070 4.340 0.001 0.000 0.205 245 Q C 2.074 178.176 176.000 0.169 0.000 0.980 245 Q CA 2.029 57.986 55.803 0.257 0.000 0.862 245 Q CB -0.202 28.619 28.738 0.138 0.000 0.905 245 Q HN 0.662 nan 8.270 nan 0.000 0.429 246 E N -0.567 119.737 120.200 0.172 0.000 2.028 246 E HA -0.091 4.259 4.350 0.001 0.000 0.191 246 E C 1.763 178.510 176.600 0.246 0.000 0.988 246 E CA 1.579 58.083 56.400 0.172 0.000 0.799 246 E CB -0.640 29.147 29.700 0.146 0.000 0.755 246 E HN 0.343 nan 8.360 nan 0.000 0.447 247 A N 0.708 123.704 122.820 0.293 0.000 1.940 247 A HA -0.148 4.173 4.320 0.001 0.000 0.219 247 A C 2.332 180.256 177.584 0.567 0.000 1.176 247 A CA 1.583 53.902 52.037 0.469 0.000 0.631 247 A CB -0.834 18.456 19.000 0.484 0.000 0.814 247 A HN 0.362 nan 8.150 nan 0.000 0.446 248 L N -0.305 121.067 121.223 0.248 0.000 1.994 248 L HA -0.224 4.117 4.340 0.001 0.000 0.208 248 L C 2.311 179.305 176.870 0.207 0.000 1.071 248 L CA 1.490 56.340 54.840 0.017 0.000 0.745 248 L CB -0.679 41.260 42.059 -0.200 0.000 0.892 248 L HN 0.353 nan 8.230 nan 0.000 0.431 249 N N 0.017 118.829 118.700 0.187 0.000 2.223 249 N HA -0.175 4.566 4.740 0.001 0.000 0.185 249 N C 1.725 177.372 175.510 0.227 0.000 1.016 249 N CA 1.001 54.155 53.050 0.173 0.000 0.863 249 N CB -0.418 38.146 38.487 0.128 0.000 0.983 249 N HN 0.170 nan 8.380 nan 0.000 0.429 250 L N -0.019 121.399 121.223 0.327 0.000 2.093 250 L HA -0.003 4.338 4.340 0.001 0.000 0.208 250 L C 1.999 179.127 176.870 0.430 0.000 1.085 250 L CA 1.247 56.339 54.840 0.419 0.000 0.755 250 L CB -0.696 41.697 42.059 0.557 0.000 0.904 250 L HN 0.034 nan 8.230 nan 0.000 0.435 251 F N 0.622 120.706 119.950 0.223 0.000 2.075 251 F HA -0.215 4.312 4.527 0.001 0.000 0.297 251 F C 2.563 178.361 175.800 -0.004 0.000 1.113 251 F CA 2.207 60.071 58.000 -0.226 0.000 1.218 251 F CB -0.399 38.546 39.000 -0.093 0.000 0.984 251 F HN 0.057 nan 8.300 nan 0.000 0.472 252 K N -0.087 120.377 120.400 0.107 0.000 2.160 252 K HA -0.178 4.143 4.320 0.001 0.000 0.206 252 K C 2.149 178.773 176.600 0.041 0.000 1.047 252 K CA 1.627 57.946 56.287 0.054 0.000 0.930 252 K CB -0.256 32.318 32.500 0.122 0.000 0.720 252 K HN 0.307 nan 8.250 nan 0.000 0.450 253 S N 0.804 116.553 115.700 0.081 0.000 2.368 253 S HA -0.091 4.379 4.470 0.001 0.000 0.224 253 S C 1.798 176.456 174.600 0.097 0.000 1.029 253 S CA 0.927 59.191 58.200 0.106 0.000 0.988 253 S CB -0.076 63.224 63.200 0.166 0.000 0.838 253 S HN 0.244 nan 8.310 nan 0.000 0.462 254 I N 0.345 120.945 120.570 0.050 0.000 2.333 254 I HA -0.083 4.087 4.170 0.001 0.000 0.246 254 I C 2.109 178.178 176.117 -0.080 0.000 1.106 254 I CA 0.860 62.174 61.300 0.023 0.000 1.411 254 I CB -1.220 36.785 38.000 0.008 0.000 1.082 254 I HN 0.545 nan 8.210 nan 0.000 0.420 255 W N 2.570 123.609 121.300 -0.434 0.000 2.374 255 W HA -0.165 4.496 4.660 0.000 0.000 0.288 255 W C 1.048 177.507 176.519 -0.099 0.000 1.218 255 W CA 1.069 58.215 57.345 -0.332 0.000 1.245 255 W CB -0.020 29.063 29.460 -0.627 0.000 1.126 255 W HN 0.215 nan 8.180 nan 0.000 0.545 256 N N 0.991 119.652 118.700 -0.064 0.000 2.273 256 N HA -0.033 4.708 4.740 0.001 0.000 0.231 256 N C -0.277 175.162 175.510 -0.118 0.000 1.134 256 N CA -0.002 52.984 53.050 -0.106 0.000 0.856 256 N CB -0.243 38.247 38.487 0.005 0.000 1.068 256 N HN 0.075 nan 8.380 nan 0.000 0.510 257 N N 1.801 120.435 118.700 -0.111 0.000 2.530 257 N HA 0.022 4.763 4.740 0.001 0.000 0.273 257 N C 1.382 176.790 175.510 -0.169 0.000 1.173 257 N CA -0.104 52.912 53.050 -0.055 0.000 0.967 257 N CB 1.288 39.859 38.487 0.140 0.000 1.109 257 N HN 0.255 nan 8.380 nan 0.000 0.453 258 R N 2.665 122.982 120.500 -0.306 0.000 2.189 258 R HA -0.017 4.323 4.340 0.001 0.000 0.223 258 R C 0.642 176.695 176.300 -0.412 0.000 1.092 258 R CA 1.027 56.842 56.100 -0.475 0.000 0.989 258 R CB -0.031 29.819 30.300 -0.749 0.000 0.876 258 R HN 0.616 nan 8.270 nan 0.000 0.457 259 W N 0.614 121.931 121.300 0.028 0.000 3.220 259 W HA 0.319 4.980 4.660 0.001 0.000 0.328 259 W C 0.554 177.057 176.519 -0.027 0.000 1.205 259 W CA -0.297 57.080 57.345 0.054 0.000 1.773 259 W CB 0.306 29.890 29.460 0.207 0.000 1.086 259 W HN 0.066 nan 8.180 nan 0.000 0.622 260 L N 0.232 121.466 121.223 0.017 0.000 3.229 260 L HA 0.228 4.568 4.340 0.001 0.000 0.286 260 L C 2.042 178.640 176.870 -0.455 0.000 1.239 260 L CA -0.262 54.469 54.840 -0.181 0.000 1.035 260 L CB 0.032 41.970 42.059 -0.202 0.000 1.408 260 L HN -0.279 nan 8.230 nan 0.000 0.593 261 R N 0.247 120.484 120.500 -0.438 0.000 2.159 261 R HA -0.066 4.274 4.340 0.001 0.000 0.237 261 R C 1.099 176.952 176.300 -0.746 0.000 1.131 261 R CA 1.470 57.188 56.100 -0.637 0.000 0.982 261 R CB -0.562 29.523 30.300 -0.359 0.000 0.868 261 R HN 0.286 nan 8.270 nan 0.000 0.453 262 T N -0.139 114.151 114.554 -0.440 0.000 3.085 262 T HA 0.291 4.642 4.350 0.001 0.000 0.264 262 T C 0.511 175.116 174.700 -0.159 0.000 1.019 262 T CA -0.251 61.697 62.100 -0.254 0.000 0.910 262 T CB 0.408 69.195 68.868 -0.136 0.000 1.059 262 T HN -0.104 nan 8.240 nan 0.000 0.542 263 I N 1.988 122.423 120.570 -0.226 0.000 2.336 263 I HA 0.421 4.591 4.170 0.001 0.000 0.292 263 I C 0.455 176.624 176.117 0.086 0.000 0.991 263 I CA -0.758 60.507 61.300 -0.058 0.000 1.227 263 I CB 1.029 38.979 38.000 -0.084 0.000 1.366 263 I HN -0.011 nan 8.210 nan 0.000 0.466 264 S N 4.595 120.424 115.700 0.216 0.000 2.614 264 S HA 0.523 4.994 4.470 0.001 0.000 0.265 264 S C -0.002 174.810 174.600 0.353 0.000 1.303 264 S CA -0.450 57.974 58.200 0.373 0.000 1.000 264 S CB 1.517 65.008 63.200 0.485 0.000 0.935 264 S HN 0.390 nan 8.310 nan 0.000 0.551 265 V N 3.002 123.188 119.914 0.454 0.000 2.409 265 V HA 0.341 4.461 4.120 0.001 0.000 0.290 265 V C -0.438 175.876 176.094 0.367 0.000 1.017 265 V CA -0.436 62.087 62.300 0.372 0.000 0.841 265 V CB 1.165 33.232 31.823 0.406 0.000 1.003 265 V HN 0.723 nan 8.190 nan 0.000 0.426 266 I N 5.654 126.401 120.570 0.295 0.000 2.389 266 I HA 0.105 4.275 4.170 0.001 0.000 0.295 266 I C 0.069 176.318 176.117 0.220 0.000 1.117 266 I CA -0.073 61.407 61.300 0.301 0.000 1.317 266 I CB 0.598 38.717 38.000 0.199 0.000 1.431 266 I HN 0.424 nan 8.210 nan 0.000 0.521 267 L N 8.127 129.496 121.223 0.244 0.000 2.410 267 L HA 0.242 4.583 4.340 0.001 0.000 0.273 267 L C -0.796 176.286 176.870 0.353 0.000 1.144 267 L CA 0.653 55.578 54.840 0.142 0.000 0.863 267 L CB 0.019 41.996 42.059 -0.138 0.000 1.140 267 L HN 0.217 nan 8.230 nan 0.000 0.463 268 F N 6.307 126.242 119.950 -0.026 0.000 2.347 268 F HA 0.371 4.898 4.527 0.000 0.000 0.366 268 F C -0.269 175.438 175.800 -0.155 0.000 1.107 268 F CA -1.061 56.909 58.000 -0.050 0.000 1.058 268 F CB 0.837 39.826 39.000 -0.019 0.000 1.236 268 F HN 0.245 nan 8.300 nan 0.000 0.456 269 L N 4.401 125.574 121.223 -0.083 0.000 2.356 269 L HA 0.249 4.589 4.340 0.001 0.000 0.282 269 L C 0.538 177.376 176.870 -0.054 0.000 1.132 269 L CA -0.264 54.495 54.840 -0.134 0.000 0.923 269 L CB -0.266 41.657 42.059 -0.226 0.000 1.278 269 L HN 0.433 nan 8.230 nan 0.000 0.436 270 N N 2.607 121.290 118.700 -0.028 0.000 2.364 270 N HA 0.184 4.925 4.740 0.001 0.000 0.264 270 N C 0.032 175.536 175.510 -0.009 0.000 1.263 270 N CA -0.373 52.660 53.050 -0.027 0.000 0.959 270 N CB 0.529 39.010 38.487 -0.010 0.000 1.204 270 N HN 0.345 nan 8.380 nan 0.000 0.550 271 K N -0.419 119.968 120.400 -0.020 0.000 3.077 271 K HA -0.209 4.111 4.320 0.001 0.000 0.264 271 K C 0.249 176.854 176.600 0.008 0.000 1.008 271 K CA 0.197 56.476 56.287 -0.012 0.000 0.740 271 K CB -0.774 31.722 32.500 -0.007 0.000 1.273 271 K HN 0.515 nan 8.250 nan 0.000 0.477 272 Q N 0.624 120.429 119.800 0.008 0.000 2.172 272 Q HA -0.140 4.200 4.340 0.001 0.000 0.200 272 Q C 1.667 177.673 176.000 0.010 0.000 0.964 272 Q CA 2.075 57.893 55.803 0.025 0.000 0.855 272 Q CB 0.007 28.765 28.738 0.034 0.000 0.918 272 Q HN 0.656 nan 8.270 nan 0.000 0.444 273 D N 0.594 120.992 120.400 -0.002 0.000 2.092 273 D HA -0.196 4.444 4.640 0.001 0.000 0.193 273 D C 1.994 178.302 176.300 0.014 0.000 0.994 273 D CA 1.031 55.031 54.000 0.000 0.000 0.828 273 D CB -0.853 39.941 40.800 -0.011 0.000 0.963 273 D HN 0.224 nan 8.370 nan 0.000 0.450 274 L N -0.570 120.661 121.223 0.013 0.000 2.191 274 L HA -0.098 4.242 4.340 0.001 0.000 0.212 274 L C 2.546 179.442 176.870 0.043 0.000 1.103 274 L CA 0.359 55.212 54.840 0.021 0.000 0.769 274 L CB -0.368 41.694 42.059 0.006 0.000 0.908 274 L HN 0.072 nan 8.230 nan 0.000 0.438 275 L N 0.256 121.511 121.223 0.054 0.000 1.988 275 L HA -0.125 4.216 4.340 0.001 0.000 0.207 275 L C 2.692 179.606 176.870 0.072 0.000 1.071 275 L CA 2.115 57.007 54.840 0.088 0.000 0.744 275 L CB -0.831 41.273 42.059 0.075 0.000 0.893 275 L HN 0.114 nan 8.230 nan 0.000 0.433 276 A N -0.744 122.101 122.820 0.043 0.000 1.917 276 A HA -0.326 3.994 4.320 0.001 0.000 0.219 276 A C 2.324 179.934 177.584 0.043 0.000 1.182 276 A CA 2.088 54.145 52.037 0.034 0.000 0.633 276 A CB -0.952 18.058 19.000 0.017 0.000 0.819 276 A HN 0.666 nan 8.150 nan 0.000 0.448 277 E N -0.297 119.929 120.200 0.044 0.000 2.097 277 E HA -0.247 4.103 4.350 0.001 0.000 0.196 277 E C 1.995 178.627 176.600 0.055 0.000 1.000 277 E CA 1.680 58.109 56.400 0.047 0.000 0.804 277 E CB -0.097 29.631 29.700 0.047 0.000 0.740 277 E HN 0.653 nan 8.360 nan 0.000 0.454 278 K N -0.310 120.132 120.400 0.071 0.000 2.103 278 K HA -0.058 4.262 4.320 0.001 0.000 0.204 278 K C 2.109 178.778 176.600 0.114 0.000 1.052 278 K CA 0.956 57.301 56.287 0.097 0.000 0.945 278 K CB 0.218 32.807 32.500 0.149 0.000 0.722 278 K HN 0.043 nan 8.250 nan 0.000 0.443 279 V N 1.749 121.717 119.914 0.090 0.000 2.323 279 V HA -0.206 3.914 4.120 0.001 0.000 0.244 279 V C 2.165 178.290 176.094 0.051 0.000 1.041 279 V CA 1.504 63.836 62.300 0.052 0.000 1.025 279 V CB -0.373 31.464 31.823 0.024 0.000 0.656 279 V HN 0.228 nan 8.190 nan 0.000 0.451 280 L N 0.240 121.492 121.223 0.048 0.000 2.093 280 L HA -0.093 4.248 4.340 0.001 0.000 0.208 280 L C 2.724 179.620 176.870 0.043 0.000 1.085 280 L CA 1.388 56.253 54.840 0.041 0.000 0.755 280 L CB -0.816 41.264 42.059 0.036 0.000 0.904 280 L HN 0.332 nan 8.230 nan 0.000 0.435 281 A N 0.088 122.937 122.820 0.048 0.000 1.908 281 A HA -0.063 4.257 4.320 0.001 0.000 0.218 281 A C 2.003 179.615 177.584 0.048 0.000 1.181 281 A CA 1.470 53.534 52.037 0.046 0.000 0.627 281 A CB -1.124 17.903 19.000 0.045 0.000 0.818 281 A HN 0.536 nan 8.150 nan 0.000 0.445 282 G N -1.076 107.760 108.800 0.059 0.000 2.203 282 G HA2 -0.352 3.608 3.960 0.001 0.000 0.263 282 G HA3 -0.352 3.608 3.960 0.001 0.000 0.263 282 G C 0.877 175.813 174.900 0.061 0.000 1.012 282 G CA 1.190 46.327 45.100 0.061 0.000 0.749 282 G HN 0.603 nan 8.290 nan 0.000 0.512 283 K N 0.078 120.515 120.400 0.061 0.000 2.007 283 K HA 0.083 4.404 4.320 0.001 0.000 0.206 283 K C 1.884 178.527 176.600 0.071 0.000 1.047 283 K CA 1.324 57.642 56.287 0.052 0.000 0.937 283 K CB -0.107 32.415 32.500 0.036 0.000 0.718 283 K HN 0.650 nan 8.250 nan 0.000 0.438 284 S N 0.993 116.757 115.700 0.106 0.000 2.565 284 S HA 0.364 4.834 4.470 0.001 0.000 0.290 284 S C -0.395 174.352 174.600 0.245 0.000 1.150 284 S CA -0.955 57.352 58.200 0.179 0.000 1.058 284 S CB 1.816 65.148 63.200 0.221 0.000 1.032 284 S HN -0.101 nan 8.310 nan 0.000 0.510 285 K N 1.930 122.465 120.400 0.225 0.000 2.221 285 K HA 0.519 4.839 4.320 0.001 0.000 0.243 285 K C 0.869 177.589 176.600 0.200 0.000 0.968 285 K CA -0.842 55.532 56.287 0.145 0.000 0.846 285 K CB 1.504 34.036 32.500 0.055 0.000 1.141 285 K HN 0.708 nan 8.250 nan 0.000 0.434 286 I N 1.124 121.613 120.570 -0.135 0.000 2.400 286 I HA -0.179 3.992 4.170 0.001 0.000 0.248 286 I C 2.058 178.147 176.117 -0.048 0.000 1.109 286 I CA 0.770 61.865 61.300 -0.342 0.000 1.425 286 I CB 0.010 37.221 38.000 -1.316 0.000 1.094 286 I HN 0.623 nan 8.210 nan 0.000 0.425 287 E N 0.800 121.008 120.200 0.013 0.000 2.401 287 E HA -0.229 4.121 4.350 0.001 0.000 0.199 287 E C 0.580 177.223 176.600 0.071 0.000 1.023 287 E CA 1.128 57.610 56.400 0.135 0.000 0.859 287 E CB -0.404 29.401 29.700 0.174 0.000 0.780 287 E HN 0.503 nan 8.360 nan 0.000 0.523 288 D N -0.475 119.924 120.400 -0.002 0.000 2.327 288 D HA 0.013 4.654 4.640 0.001 0.000 0.205 288 D C 1.126 177.275 176.300 -0.250 0.000 0.989 288 D CA 0.566 54.467 54.000 -0.166 0.000 0.873 288 D CB -0.098 40.519 40.800 -0.305 0.000 0.955 288 D HN 0.365 nan 8.370 nan 0.000 0.515 289 Y N -1.272 119.131 120.300 0.171 0.000 2.558 289 Y HA 0.224 4.775 4.550 0.001 0.000 0.273 289 Y C 0.291 176.229 175.900 0.063 0.000 1.100 289 Y CA -0.063 58.141 58.100 0.174 0.000 1.276 289 Y CB 0.633 39.315 38.460 0.370 0.000 1.196 289 Y HN -0.247 nan 8.280 nan 0.000 0.527 290 F N 0.708 120.787 119.950 0.214 0.000 2.646 290 F HA 0.388 4.916 4.527 0.001 0.000 0.364 290 F C -2.270 173.622 175.800 0.153 0.000 1.137 290 F CA -3.117 55.000 58.000 0.195 0.000 1.085 290 F CB 1.394 40.560 39.000 0.276 0.000 1.331 290 F HN -0.179 nan 8.300 nan 0.000 0.472 291 P HA -0.131 nan 4.420 nan 0.000 0.226 291 P C 1.359 178.768 177.300 0.182 0.000 1.153 291 P CA 0.891 64.084 63.100 0.155 0.000 0.777 291 P CB 0.189 31.941 31.700 0.086 0.000 0.794 292 E N -0.629 119.729 120.200 0.264 0.000 2.347 292 E HA -0.180 4.171 4.350 0.001 0.000 0.196 292 E C 1.652 178.415 176.600 0.271 0.000 1.008 292 E CA 0.671 57.239 56.400 0.280 0.000 0.852 292 E CB -1.250 28.660 29.700 0.349 0.000 0.783 292 E HN 0.244 nan 8.360 nan 0.000 0.505 293 F N 2.521 122.441 119.950 -0.050 0.000 2.216 293 F HA -0.001 4.527 4.527 0.001 0.000 0.300 293 F C 2.380 178.078 175.800 -0.170 0.000 1.085 293 F CA 1.273 58.966 58.000 -0.512 0.000 1.326 293 F CB -0.216 38.215 39.000 -0.949 0.000 1.027 293 F HN 0.097 nan 8.300 nan 0.000 0.497 294 A N 0.325 123.125 122.820 -0.033 0.000 1.940 294 A HA -0.245 4.075 4.320 0.001 0.000 0.219 294 A C 2.185 179.703 177.584 -0.109 0.000 1.176 294 A CA 1.915 53.910 52.037 -0.072 0.000 0.631 294 A CB -0.698 18.314 19.000 0.020 0.000 0.814 294 A HN 0.393 nan 8.150 nan 0.000 0.446 295 R N -1.495 118.983 120.500 -0.036 0.000 2.062 295 R HA -0.021 4.319 4.340 0.001 0.000 0.229 295 R C 0.587 176.864 176.300 -0.039 0.000 1.128 295 R CA 0.562 56.656 56.100 -0.010 0.000 0.960 295 R CB -0.840 29.497 30.300 0.062 0.000 0.855 295 R HN 0.491 nan 8.270 nan 0.000 0.432 296 Y N 1.464 121.665 120.300 -0.164 0.000 2.811 296 Y HA -0.042 4.509 4.550 0.001 0.000 0.334 296 Y C -0.200 175.570 175.900 -0.218 0.000 1.247 296 Y CA 0.735 58.755 58.100 -0.134 0.000 1.526 296 Y CB 0.340 38.762 38.460 -0.064 0.000 1.284 296 Y HN 0.225 nan 8.280 nan 0.000 0.586 297 T N 1.994 116.116 114.554 -0.720 0.000 2.924 297 T HA 0.302 4.653 4.350 0.001 0.000 0.291 297 T C -0.195 174.010 174.700 -0.825 0.000 1.045 297 T CA -0.966 60.785 62.100 -0.582 0.000 1.015 297 T CB 1.416 70.090 68.868 -0.323 0.000 1.103 297 T HN 0.701 nan 8.240 nan 0.000 0.496 298 T N 3.261 117.577 114.554 -0.397 0.000 2.870 298 T HA 0.361 4.711 4.350 0.001 0.000 0.300 298 T C -1.953 172.603 174.700 -0.240 0.000 0.989 298 T CA -1.159 60.797 62.100 -0.241 0.000 1.139 298 T CB -0.431 68.373 68.868 -0.107 0.000 0.920 298 T HN 0.612 nan 8.240 nan 0.000 0.537 299 P HA 0.237 nan 4.420 nan 0.000 0.272 299 P C 0.774 177.987 177.300 -0.145 0.000 1.230 299 P CA -0.378 62.640 63.100 -0.136 0.000 0.788 299 P CB 0.790 32.466 31.700 -0.041 0.000 0.949 300 E N 1.044 121.186 120.200 -0.096 0.000 2.047 300 E HA -0.146 4.204 4.350 0.001 0.000 0.191 300 E C 1.143 177.697 176.600 -0.076 0.000 0.987 300 E CA 1.372 57.724 56.400 -0.080 0.000 0.799 300 E CB -0.415 29.254 29.700 -0.052 0.000 0.752 300 E HN 0.638 nan 8.360 nan 0.000 0.449 301 D N 1.023 121.391 120.400 -0.054 0.000 2.379 301 D HA -0.002 4.638 4.640 0.001 0.000 0.243 301 D C 0.187 176.457 176.300 -0.049 0.000 1.088 301 D CA 0.095 54.080 54.000 -0.024 0.000 0.925 301 D CB -0.440 40.372 40.800 0.021 0.000 0.888 301 D HN -0.103 nan 8.370 nan 0.000 0.529 302 A N 1.166 123.885 122.820 -0.169 0.000 2.561 302 A HA 0.261 4.581 4.320 0.001 0.000 0.251 302 A C 0.889 178.408 177.584 -0.109 0.000 1.062 302 A CA 0.251 52.093 52.037 -0.325 0.000 0.761 302 A CB -0.185 18.582 19.000 -0.388 0.000 0.986 302 A HN 0.324 nan 8.150 nan 0.000 0.510 303 T N 2.040 116.611 114.554 0.028 0.000 3.378 303 T HA 0.550 4.900 4.350 0.001 0.000 0.359 303 T C -2.501 172.259 174.700 0.100 0.000 1.815 303 T CA -1.456 60.698 62.100 0.090 0.000 1.509 303 T CB 0.054 69.010 68.868 0.145 0.000 1.049 303 T HN 0.439 nan 8.240 nan 0.000 0.705 304 P HA 0.312 nan 4.420 nan 0.000 0.274 304 P C 0.224 177.526 177.300 0.004 0.000 1.231 304 P CA -0.425 62.685 63.100 0.017 0.000 0.790 304 P CB 0.665 32.357 31.700 -0.013 0.000 0.951 305 E N 1.961 122.149 120.200 -0.019 0.000 2.392 305 E HA 0.161 4.511 4.350 0.001 0.000 0.259 305 E C -2.057 174.537 176.600 -0.010 0.000 1.108 305 E CA -1.611 54.779 56.400 -0.016 0.000 0.916 305 E CB -0.672 29.008 29.700 -0.033 0.000 0.989 305 E HN 0.317 nan 8.360 nan 0.000 0.432 306 P HA 0.075 nan 4.420 nan 0.000 0.267 306 P C 0.444 177.741 177.300 -0.005 0.000 1.209 306 P CA 0.610 63.708 63.100 -0.003 0.000 0.763 306 P CB 0.361 32.061 31.700 -0.000 0.000 0.816 307 G N 1.783 110.581 108.800 -0.004 0.000 2.153 307 G HA2 -0.289 3.671 3.960 0.001 0.000 0.252 307 G HA3 -0.289 3.671 3.960 0.001 0.000 0.252 307 G C 0.102 175.000 174.900 -0.004 0.000 0.994 307 G CA -0.039 45.059 45.100 -0.003 0.000 0.698 307 G HN 0.652 nan 8.290 nan 0.000 0.521 308 E N 0.758 120.953 120.200 -0.007 0.000 2.289 308 E HA 0.312 4.663 4.350 0.001 0.000 0.278 308 E C 0.034 176.633 176.600 -0.002 0.000 1.032 308 E CA -0.719 55.676 56.400 -0.009 0.000 0.854 308 E CB 0.428 30.116 29.700 -0.020 0.000 1.046 308 E HN 0.191 nan 8.360 nan 0.000 0.409 309 D N 5.493 125.896 120.400 0.005 0.000 2.455 309 D HA -0.030 4.611 4.640 0.001 0.000 0.241 309 D C -1.421 174.889 176.300 0.018 0.000 1.138 309 D CA -1.505 52.502 54.000 0.012 0.000 0.877 309 D CB 1.302 42.113 40.800 0.019 0.000 1.187 309 D HN 0.369 nan 8.370 nan 0.000 0.451 310 P HA -0.165 nan 4.420 nan 0.000 0.216 310 P C 1.274 178.605 177.300 0.051 0.000 1.150 310 P CA 1.041 64.154 63.100 0.021 0.000 0.837 310 P CB 0.302 32.007 31.700 0.008 0.000 0.786 311 R N -0.247 120.286 120.500 0.055 0.000 2.096 311 R HA -0.099 4.242 4.340 0.001 0.000 0.240 311 R C 2.360 178.722 176.300 0.104 0.000 1.139 311 R CA 1.572 57.724 56.100 0.086 0.000 0.952 311 R CB -1.323 29.018 30.300 0.070 0.000 0.854 311 R HN 0.119 nan 8.270 nan 0.000 0.436 312 V N 0.592 120.547 119.914 0.068 0.000 2.295 312 V HA -0.254 3.866 4.120 0.001 0.000 0.246 312 V C 2.285 178.434 176.094 0.092 0.000 1.049 312 V CA 2.299 64.634 62.300 0.059 0.000 1.024 312 V CB -0.771 31.066 31.823 0.023 0.000 0.648 312 V HN 0.420 nan 8.190 nan 0.000 0.447 313 T N -0.058 114.550 114.554 0.089 0.000 2.635 313 T HA -0.319 4.031 4.350 0.001 0.000 0.267 313 T C 2.026 176.887 174.700 0.269 0.000 1.040 313 T CA 2.228 64.417 62.100 0.149 0.000 1.156 313 T CB -0.357 68.547 68.868 0.059 0.000 0.863 313 T HN 0.439 nan 8.240 nan 0.000 0.430 314 R N 0.953 121.589 120.500 0.227 0.000 2.091 314 R HA -0.077 4.264 4.340 0.001 0.000 0.238 314 R C 2.549 179.144 176.300 0.492 0.000 1.136 314 R CA 1.534 57.839 56.100 0.341 0.000 0.959 314 R CB -0.469 29.968 30.300 0.228 0.000 0.856 314 R HN 0.393 nan 8.270 nan 0.000 0.437 315 A N 2.008 125.047 122.820 0.365 0.000 1.855 315 A HA -0.193 4.127 4.320 0.001 0.000 0.215 315 A C 2.009 179.737 177.584 0.239 0.000 1.191 315 A CA 1.766 53.957 52.037 0.256 0.000 0.613 315 A CB -0.514 18.494 19.000 0.013 0.000 0.829 315 A HN 0.570 nan 8.150 nan 0.000 0.442 316 K N -2.134 118.396 120.400 0.216 0.000 2.211 316 K HA -0.128 4.192 4.320 0.001 0.000 0.203 316 K C 1.680 178.480 176.600 0.334 0.000 1.050 316 K CA 1.655 58.072 56.287 0.217 0.000 0.945 316 K CB -0.437 32.096 32.500 0.056 0.000 0.732 316 K HN 0.483 nan 8.250 nan 0.000 0.451 317 Y N 0.036 120.529 120.300 0.321 0.000 2.365 317 Y HA -0.006 4.545 4.550 0.001 0.000 0.293 317 Y C 2.066 178.064 175.900 0.162 0.000 1.119 317 Y CA 0.581 58.888 58.100 0.345 0.000 1.203 317 Y CB -0.088 38.590 38.460 0.364 0.000 1.026 317 Y HN 0.074 nan 8.280 nan 0.000 0.549 318 F N 0.486 120.425 119.950 -0.018 0.000 2.095 318 F HA -0.269 4.258 4.527 0.001 0.000 0.298 318 F C 1.929 177.562 175.800 -0.279 0.000 1.104 318 F CA 1.604 59.230 58.000 -0.624 0.000 1.232 318 F CB -0.663 38.041 39.000 -0.493 0.000 0.987 318 F HN -0.050 nan 8.300 nan 0.000 0.475 319 I N 0.364 120.851 120.570 -0.138 0.000 2.127 319 I HA -0.330 3.840 4.170 0.001 0.000 0.241 319 I C 2.792 178.826 176.117 -0.138 0.000 1.075 319 I CA 1.723 62.899 61.300 -0.208 0.000 1.334 319 I CB -0.588 37.406 38.000 -0.010 0.000 1.040 319 I HN 0.131 nan 8.210 nan 0.000 0.405 320 R N 0.814 121.265 120.500 -0.082 0.000 2.103 320 R HA -0.232 4.108 4.340 0.001 0.000 0.242 320 R C 1.744 177.977 176.300 -0.112 0.000 1.142 320 R CA 2.233 58.254 56.100 -0.133 0.000 0.960 320 R CB -0.283 29.859 30.300 -0.264 0.000 0.858 320 R HN 0.338 nan 8.270 nan 0.000 0.439 321 D N 0.317 120.636 120.400 -0.134 0.000 2.144 321 D HA -0.121 4.519 4.640 0.001 0.000 0.200 321 D C 1.859 178.019 176.300 -0.234 0.000 0.978 321 D CA 0.851 54.778 54.000 -0.122 0.000 0.833 321 D CB -0.165 40.624 40.800 -0.017 0.000 0.961 321 D HN 0.261 nan 8.370 nan 0.000 0.470 322 E N -0.060 119.875 120.200 -0.442 0.000 2.097 322 E HA -0.183 4.167 4.350 0.001 0.000 0.196 322 E C 2.112 178.473 176.600 -0.399 0.000 1.000 322 E CA 0.742 56.855 56.400 -0.479 0.000 0.804 322 E CB -0.366 28.925 29.700 -0.682 0.000 0.740 322 E HN 0.366 nan 8.360 nan 0.000 0.454 323 F N 0.774 120.508 119.950 -0.361 0.000 2.146 323 F HA -0.075 4.452 4.527 0.001 0.000 0.298 323 F C 2.430 177.994 175.800 -0.393 0.000 1.096 323 F CA 0.735 58.452 58.000 -0.472 0.000 1.275 323 F CB -0.366 38.232 39.000 -0.671 0.000 1.008 323 F HN -0.059 nan 8.300 nan 0.000 0.480 324 L N -0.510 120.630 121.223 -0.138 0.000 2.191 324 L HA -0.181 4.159 4.340 0.001 0.000 0.212 324 L C 2.311 179.095 176.870 -0.143 0.000 1.103 324 L CA 1.020 55.763 54.840 -0.163 0.000 0.769 324 L CB -0.580 41.407 42.059 -0.121 0.000 0.908 324 L HN 0.076 nan 8.230 nan 0.000 0.438 325 R N 0.009 120.441 120.500 -0.114 0.000 2.193 325 R HA -0.091 4.249 4.340 0.001 0.000 0.229 325 R C 2.070 178.330 176.300 -0.067 0.000 1.110 325 R CA 1.058 57.112 56.100 -0.076 0.000 0.988 325 R CB -0.164 30.096 30.300 -0.068 0.000 0.871 325 R HN 0.404 nan 8.270 nan 0.000 0.458 326 I N -0.162 120.358 120.570 -0.082 0.000 2.703 326 I HA -0.128 4.043 4.170 0.001 0.000 0.259 326 I C 1.868 177.756 176.117 -0.381 0.000 1.151 326 I CA 0.755 62.015 61.300 -0.068 0.000 1.470 326 I CB 0.075 38.149 38.000 0.123 0.000 1.112 326 I HN 0.081 nan 8.210 nan 0.000 0.437 327 S N -1.043 114.302 115.700 -0.591 0.000 2.631 327 S HA 0.076 4.546 4.470 0.001 0.000 0.217 327 S C 1.262 175.679 174.600 -0.305 0.000 0.958 327 S CA 0.360 57.880 58.200 -1.134 0.000 0.920 327 S CB -0.299 62.173 63.200 -1.213 0.000 0.776 327 S HN 0.300 nan 8.310 nan 0.000 0.517 328 T N 0.735 115.225 114.554 -0.107 0.000 2.999 328 T HA 0.432 4.782 4.350 0.001 0.000 0.247 328 T C 2.089 176.834 174.700 0.076 0.000 1.012 328 T CA 0.378 62.485 62.100 0.011 0.000 1.048 328 T CB -0.289 68.573 68.868 -0.010 0.000 1.020 328 T HN 0.464 nan 8.240 nan 0.000 0.478 329 A N 2.233 125.102 122.820 0.082 0.000 1.933 329 A HA 0.156 4.476 4.320 0.001 0.000 0.218 329 A C 1.628 179.294 177.584 0.138 0.000 1.175 329 A CA 1.382 53.477 52.037 0.097 0.000 0.628 329 A CB -0.383 18.668 19.000 0.084 0.000 0.814 329 A HN 0.568 nan 8.150 nan 0.000 0.444 330 S N -4.968 110.888 115.700 0.261 0.000 2.745 330 S HA 0.690 5.160 4.470 0.001 0.000 0.306 330 S C 0.657 175.396 174.600 0.232 0.000 1.137 330 S CA 0.368 58.695 58.200 0.211 0.000 0.900 330 S CB 1.518 64.811 63.200 0.155 0.000 1.176 330 S HN 1.852 nan 8.310 nan 0.000 0.520 331 G N 0.415 109.217 108.800 0.004 0.000 2.659 331 G HA2 -0.117 3.844 3.960 0.001 0.000 0.202 331 G HA3 -0.117 3.844 3.960 0.001 0.000 0.202 331 G C -0.068 174.765 174.900 -0.112 0.000 1.186 331 G CA 0.446 45.444 45.100 -0.171 0.000 0.783 331 G HN 1.271 nan 8.290 nan 0.000 0.521 332 D N -0.275 120.085 120.400 -0.067 0.000 2.911 332 D HA 0.060 4.700 4.640 0.001 0.000 0.227 332 D C 1.867 178.109 176.300 -0.097 0.000 1.164 332 D CA 3.043 57.011 54.000 -0.053 0.000 0.782 332 D CB -1.516 39.262 40.800 -0.037 0.000 1.094 332 D HN 2.208 nan 8.370 nan 0.000 0.425 333 G N -0.566 108.090 108.800 -0.239 0.000 2.153 333 G HA2 -0.448 3.513 3.960 0.001 0.000 0.252 333 G HA3 -0.448 3.513 3.960 0.001 0.000 0.252 333 G C 0.907 175.620 174.900 -0.312 0.000 0.994 333 G CA 0.855 45.734 45.100 -0.368 0.000 0.698 333 G HN 0.588 nan 8.290 nan 0.000 0.521 334 R N 0.065 120.414 120.500 -0.251 0.000 2.223 334 R HA 0.297 4.638 4.340 0.001 0.000 0.198 334 R C 0.949 177.201 176.300 -0.080 0.000 0.984 334 R CA 1.231 57.260 56.100 -0.118 0.000 1.018 334 R CB 0.172 30.424 30.300 -0.080 0.000 0.945 334 R HN 0.892 nan 8.270 nan 0.000 0.479 335 H N -4.056 114.746 119.070 -0.447 0.000 3.079 335 H HA 0.335 4.892 4.556 0.001 0.000 0.356 335 H C -1.582 173.550 175.328 -0.328 0.000 1.221 335 H CA -1.227 54.621 56.048 -0.333 0.000 1.185 335 H CB 0.571 30.132 29.762 -0.335 0.000 1.882 335 H HN -0.193 nan 8.280 nan 0.000 0.543 336 Y N 0.417 120.802 120.300 0.141 0.000 2.730 336 Y HA 0.622 5.172 4.550 0.001 0.000 0.325 336 Y C -0.203 175.773 175.900 0.127 0.000 1.132 336 Y CA -1.079 57.078 58.100 0.095 0.000 1.206 336 Y CB 1.771 40.154 38.460 -0.129 0.000 1.390 336 Y HN 0.865 nan 8.280 nan 0.000 0.555 337 C N 0.804 120.062 119.300 -0.069 0.000 2.482 337 C HA 0.666 5.126 4.460 0.001 0.000 0.317 337 C C -1.792 172.926 174.990 -0.452 0.000 1.197 337 C CA -0.875 58.058 59.018 -0.142 0.000 1.432 337 C CB -0.736 26.859 27.740 -0.241 0.000 2.062 337 C HN 0.665 nan 8.230 nan 0.000 0.471 338 Y N 5.258 125.596 120.300 0.062 0.000 2.686 338 Y HA 0.387 4.938 4.550 0.001 0.000 0.331 338 Y C -2.209 173.586 175.900 -0.175 0.000 0.996 338 Y CA -2.357 55.718 58.100 -0.042 0.000 1.293 338 Y CB 0.770 39.270 38.460 0.067 0.000 1.092 338 Y HN 0.540 nan 8.280 nan 0.000 0.524 339 P HA 0.158 nan 4.420 nan 0.000 0.275 339 P C -0.777 176.165 177.300 -0.596 0.000 1.227 339 P CA 0.205 63.102 63.100 -0.338 0.000 0.781 339 P CB 0.696 32.153 31.700 -0.406 0.000 0.906 340 H N 1.721 120.692 119.070 -0.165 0.000 2.877 340 H HA 0.254 4.811 4.556 0.001 0.000 0.347 340 H C -0.549 174.570 175.328 -0.349 0.000 1.042 340 H CA -0.436 55.499 56.048 -0.187 0.000 1.276 340 H CB 0.706 30.427 29.762 -0.067 0.000 1.681 340 H HN 0.284 nan 8.280 nan 0.000 0.521 341 F N 2.572 122.483 119.950 -0.065 0.000 2.506 341 F HA 0.199 4.727 4.527 0.001 0.000 0.371 341 F C 1.163 176.875 175.800 -0.148 0.000 1.078 341 F CA 0.052 57.979 58.000 -0.120 0.000 1.195 341 F CB 0.759 39.683 39.000 -0.127 0.000 1.099 341 F HN 0.349 nan 8.300 nan 0.000 0.548 342 T N 0.138 114.664 114.554 -0.046 0.000 2.916 342 T HA 0.424 4.775 4.350 0.001 0.000 0.298 342 T C -1.197 173.438 174.700 -0.109 0.000 1.031 342 T CA -0.933 61.059 62.100 -0.180 0.000 0.993 342 T CB 1.226 69.797 68.868 -0.496 0.000 1.045 342 T HN 0.704 nan 8.240 nan 0.000 0.454 343 C N 3.377 122.615 119.300 -0.103 0.000 2.258 343 C HA 0.765 5.226 4.460 0.001 0.000 0.321 343 C C 1.877 176.804 174.990 -0.105 0.000 1.168 343 C CA -0.020 58.949 59.018 -0.083 0.000 1.531 343 C CB -1.331 26.373 27.740 -0.061 0.000 2.095 343 C HN 1.139 nan 8.230 nan 0.000 0.449 344 A N 3.798 126.558 122.820 -0.100 0.000 1.940 344 A HA -0.103 4.217 4.320 0.001 0.000 0.219 344 A C 1.691 179.211 177.584 -0.106 0.000 1.176 344 A CA 2.241 54.220 52.037 -0.098 0.000 0.631 344 A CB -0.568 18.392 19.000 -0.067 0.000 0.814 344 A HN 1.653 nan 8.150 nan 0.000 0.446 345 V N -2.376 117.471 119.914 -0.112 0.000 3.478 345 V HA 0.230 4.350 4.120 0.001 0.000 0.323 345 V C -0.146 175.879 176.094 -0.115 0.000 1.241 345 V CA 0.587 62.808 62.300 -0.132 0.000 1.274 345 V CB -0.683 31.034 31.823 -0.176 0.000 1.115 345 V HN 0.348 nan 8.190 nan 0.000 0.424 346 D N 0.020 120.360 120.400 -0.101 0.000 2.404 346 D HA 0.285 4.926 4.640 0.001 0.000 0.267 346 D C 1.184 177.431 176.300 -0.088 0.000 1.194 346 D CA -0.046 53.904 54.000 -0.084 0.000 0.910 346 D CB 1.613 42.371 40.800 -0.070 0.000 1.090 346 D HN 0.161 nan 8.370 nan 0.000 0.511 347 T N 1.575 116.074 114.554 -0.091 0.000 2.822 347 T HA -0.150 4.200 4.350 0.001 0.000 0.270 347 T C 1.436 176.087 174.700 -0.083 0.000 1.064 347 T CA 1.112 63.151 62.100 -0.102 0.000 1.131 347 T CB 0.203 69.006 68.868 -0.108 0.000 0.858 347 T HN 0.435 nan 8.240 nan 0.000 0.483 348 E N 1.229 121.391 120.200 -0.063 0.000 2.208 348 E HA -0.069 4.282 4.350 0.001 0.000 0.193 348 E C 1.884 178.462 176.600 -0.037 0.000 0.988 348 E CA 0.847 57.221 56.400 -0.044 0.000 0.828 348 E CB -0.373 29.307 29.700 -0.033 0.000 0.763 348 E HN 0.605 nan 8.360 nan 0.000 0.478 349 N N 0.247 118.917 118.700 -0.050 0.000 2.409 349 N HA -0.039 4.701 4.740 0.001 0.000 0.174 349 N C 1.570 177.039 175.510 -0.069 0.000 1.037 349 N CA 0.205 53.224 53.050 -0.051 0.000 0.898 349 N CB 0.254 38.705 38.487 -0.059 0.000 1.010 349 N HN -0.087 nan 8.380 nan 0.000 0.445 350 I N 1.005 121.526 120.570 -0.082 0.000 2.333 350 I HA -0.071 4.100 4.170 0.001 0.000 0.246 350 I C 2.383 178.497 176.117 -0.004 0.000 1.106 350 I CA 0.808 62.057 61.300 -0.086 0.000 1.411 350 I CB -1.210 36.718 38.000 -0.120 0.000 1.082 350 I HN 0.315 nan 8.210 nan 0.000 0.420 351 R N 1.144 121.641 120.500 -0.005 0.000 2.097 351 R HA -0.236 4.104 4.340 0.001 0.000 0.236 351 R C 2.540 178.898 176.300 0.097 0.000 1.135 351 R CA 1.995 58.139 56.100 0.072 0.000 0.934 351 R CB -0.318 29.996 30.300 0.024 0.000 0.846 351 R HN 0.196 nan 8.270 nan 0.000 0.431 352 R N 0.420 120.944 120.500 0.040 0.000 2.115 352 R HA -0.174 4.166 4.340 0.001 0.000 0.239 352 R C 2.257 178.574 176.300 0.029 0.000 1.133 352 R CA 2.713 58.833 56.100 0.033 0.000 0.935 352 R CB -0.576 29.735 30.300 0.018 0.000 0.853 352 R HN 0.357 nan 8.270 nan 0.000 0.433 353 V N -1.836 118.074 119.914 -0.006 0.000 2.427 353 V HA -0.144 3.976 4.120 0.001 0.000 0.248 353 V C 2.157 178.217 176.094 -0.057 0.000 1.051 353 V CA 1.713 63.964 62.300 -0.082 0.000 1.048 353 V CB -1.108 30.570 31.823 -0.242 0.000 0.666 353 V HN 0.292 nan 8.190 nan 0.000 0.456 354 F N 2.422 122.319 119.950 -0.089 0.000 2.365 354 F HA 0.016 4.543 4.527 0.000 0.000 0.300 354 F C 1.982 177.764 175.800 -0.030 0.000 1.090 354 F CA 1.660 59.642 58.000 -0.030 0.000 1.408 354 F CB -0.703 38.297 39.000 0.001 0.000 1.060 354 F HN 0.238 nan 8.300 nan 0.000 0.534 355 N N -0.362 118.324 118.700 -0.024 0.000 2.270 355 N HA -0.158 4.582 4.740 0.001 0.000 0.181 355 N C 1.180 176.637 175.510 -0.087 0.000 1.016 355 N CA 0.910 53.912 53.050 -0.079 0.000 0.870 355 N CB -0.087 38.405 38.487 0.009 0.000 0.979 355 N HN 0.183 nan 8.380 nan 0.000 0.431 356 D N 0.544 120.918 120.400 -0.043 0.000 2.178 356 D HA -0.065 4.575 4.640 0.001 0.000 0.202 356 D C 1.856 178.142 176.300 -0.025 0.000 0.974 356 D CA 0.700 54.712 54.000 0.019 0.000 0.841 356 D CB -0.231 40.660 40.800 0.152 0.000 0.953 356 D HN 0.320 nan 8.370 nan 0.000 0.478 357 C N 0.366 119.581 119.300 -0.142 0.000 2.466 357 C HA 0.037 4.498 4.460 0.001 0.000 0.278 357 C C 2.619 177.466 174.990 -0.238 0.000 1.288 357 C CA -0.018 58.897 59.018 -0.171 0.000 1.722 357 C CB -0.655 26.976 27.740 -0.181 0.000 2.017 357 C HN 0.338 nan 8.230 nan 0.000 0.488 358 R N 1.134 121.429 120.500 -0.341 0.000 2.105 358 R HA -0.169 4.171 4.340 0.001 0.000 0.239 358 R C 2.049 178.265 176.300 -0.141 0.000 1.135 358 R CA 1.854 57.804 56.100 -0.249 0.000 0.967 358 R CB -0.577 29.571 30.300 -0.253 0.000 0.861 358 R HN 0.682 nan 8.270 nan 0.000 0.442 359 D N 1.058 121.387 120.400 -0.117 0.000 2.123 359 D HA -0.192 4.448 4.640 0.001 0.000 0.196 359 D C 1.757 177.993 176.300 -0.106 0.000 0.992 359 D CA 1.390 55.342 54.000 -0.080 0.000 0.833 359 D CB 0.041 40.812 40.800 -0.048 0.000 0.954 359 D HN 0.262 nan 8.370 nan 0.000 0.455 360 I N 0.515 120.992 120.570 -0.156 0.000 2.202 360 I HA -0.202 3.968 4.170 0.001 0.000 0.242 360 I C 2.642 178.641 176.117 -0.197 0.000 1.091 360 I CA 0.640 61.793 61.300 -0.245 0.000 1.368 360 I CB -0.261 37.472 38.000 -0.445 0.000 1.058 360 I HN -0.014 nan 8.210 nan 0.000 0.410 361 I N 0.503 120.958 120.570 -0.192 0.000 2.315 361 I HA -0.274 3.896 4.170 0.001 0.000 0.248 361 I C 2.641 178.639 176.117 -0.198 0.000 1.117 361 I CA 1.052 62.213 61.300 -0.231 0.000 1.404 361 I CB -0.339 37.447 38.000 -0.356 0.000 1.071 361 I HN 0.252 nan 8.210 nan 0.000 0.419 362 Q N 1.899 121.618 119.800 -0.134 0.000 2.181 362 Q HA -0.217 4.123 4.340 0.001 0.000 0.205 362 Q C 2.037 178.033 176.000 -0.007 0.000 0.980 362 Q CA 1.810 57.582 55.803 -0.052 0.000 0.862 362 Q CB -0.123 28.595 28.738 -0.034 0.000 0.905 362 Q HN 0.615 nan 8.270 nan 0.000 0.429 363 R N -1.840 118.648 120.500 -0.020 0.000 2.282 363 R HA 0.288 4.629 4.340 0.001 0.000 0.195 363 R C 0.987 177.304 176.300 0.028 0.000 0.909 363 R CA 0.266 56.371 56.100 0.009 0.000 1.039 363 R CB 0.016 30.317 30.300 0.001 0.000 1.015 363 R HN 0.119 nan 8.270 nan 0.000 0.513 364 M N 1.878 121.484 119.600 0.009 0.000 3.310 364 M HA 0.137 4.618 4.480 0.001 0.000 0.233 364 M C -0.062 176.304 176.300 0.111 0.000 1.267 364 M CA 0.443 55.771 55.300 0.046 0.000 1.301 364 M CB 0.122 32.735 32.600 0.022 0.000 1.186 364 M HN 0.357 nan 8.290 nan 0.000 0.515 365 H N -0.285 118.791 119.070 0.009 0.000 3.233 365 H HA 0.362 4.919 4.556 0.001 0.000 0.252 365 H C -0.772 174.581 175.328 0.042 0.000 1.175 365 H CA 0.073 56.151 56.048 0.050 0.000 1.018 365 H CB 0.806 30.656 29.762 0.146 0.000 2.006 365 H HN 0.327 nan 8.280 nan 0.000 0.714 366 L N 0.000 121.259 121.223 0.060 0.000 2.949 366 L HA 0.000 4.340 4.340 0.001 0.000 0.249 366 L CA 0.000 54.860 54.840 0.034 0.000 0.813 366 L CB 0.000 42.087 42.059 0.047 0.000 0.961 366 L HN 0.000 nan 8.230 nan 0.000 0.502