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 3adf_1_A DATA FIRST_RESID 4 DATA SEQUENCE IKPEMKIKLC MRGTVNGHNF VIEGEGKGNP YEGTQILDLN VTEGAPLPFA DATA SEQUENCE YDILTTVFXX XNRAFTKYPA DIQDYFKQTF PEGYHWERSM TYEDQGICTA DATA SEQUENCE TSNISMRGDC FFYDIRFDGT NFPPNGPVMQ KKTLKWEPST EKMYVEDGVL DATA SEQUENCE KGDVNMRLLL EGGGHYRCDF KTTYKAKKEV RLPDAHKIDH RIEILKHDKD DATA SEQUENCE YNKVKLYENA VAR 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.186 176.117 0.115 0.000 1.063 4 I CA 0.000 61.294 61.300 -0.009 0.000 1.566 4 I CB 0.000 38.011 38.000 0.018 0.000 1.214 5 K N 5.296 125.714 120.400 0.029 0.000 2.180 5 K HA 0.315 4.539 4.320 -0.160 0.000 0.251 5 K C -1.538 175.184 176.600 0.202 0.000 1.014 5 K CA -1.251 55.090 56.287 0.090 0.000 0.913 5 K CB 0.814 33.324 32.500 0.017 0.000 1.008 5 K HN 0.133 nan 8.250 nan 0.000 0.490 6 P HA -0.141 nan 4.420 nan 0.000 0.219 6 P C -0.316 177.106 177.300 0.203 0.000 1.150 6 P CA 1.204 64.467 63.100 0.272 0.000 0.814 6 P CB 0.278 32.066 31.700 0.145 0.000 0.787 7 E N -0.261 120.019 120.200 0.134 0.000 2.171 7 E HA 0.425 4.679 4.350 -0.160 0.000 0.271 7 E C -0.839 175.811 176.600 0.083 0.000 0.916 7 E CA -0.607 55.869 56.400 0.126 0.000 0.774 7 E CB 0.605 30.359 29.700 0.090 0.000 1.128 7 E HN -0.208 nan 8.360 nan 0.000 0.403 8 M N 2.959 122.641 119.600 0.135 0.000 2.518 8 M HA 0.386 4.770 4.480 -0.160 0.000 0.300 8 M C -0.721 175.652 176.300 0.122 0.000 1.175 8 M CA -0.819 54.506 55.300 0.041 0.000 0.890 8 M CB 2.148 34.704 32.600 -0.073 0.000 1.710 8 M HN 0.445 nan 8.290 nan 0.000 0.453 9 K N 1.562 121.955 120.400 -0.012 0.000 2.098 9 K HA 0.753 4.977 4.320 -0.160 0.000 0.257 9 K C -0.802 175.802 176.600 0.007 0.000 0.999 9 K CA -0.319 55.960 56.287 -0.013 0.000 0.924 9 K CB 1.366 33.812 32.500 -0.091 0.000 1.028 9 K HN 0.525 nan 8.250 nan 0.000 0.466 10 I N 1.485 122.029 120.570 -0.043 0.000 2.545 10 I HA 0.345 4.419 4.170 -0.160 0.000 0.292 10 I C -0.722 175.233 176.117 -0.270 0.000 1.040 10 I CA -0.766 60.450 61.300 -0.141 0.000 1.068 10 I CB 1.992 39.943 38.000 -0.081 0.000 1.251 10 I HN 0.433 nan 8.210 nan 0.000 0.424 11 K N 7.205 127.354 120.400 -0.419 0.000 2.482 11 K HA 0.770 4.994 4.320 -0.160 0.000 0.251 11 K C -1.967 174.502 176.600 -0.219 0.000 0.936 11 K CA -0.568 55.560 56.287 -0.266 0.000 0.791 11 K CB 2.333 34.702 32.500 -0.218 0.000 1.213 11 K HN 0.588 nan 8.250 nan 0.000 0.428 12 L N 0.666 121.849 121.223 -0.067 0.000 2.409 12 L HA 0.781 5.025 4.340 -0.160 0.000 0.255 12 L C -1.488 175.481 176.870 0.166 0.000 1.027 12 L CA -0.861 54.032 54.840 0.088 0.000 0.834 12 L CB 1.815 43.986 42.059 0.186 0.000 1.426 12 L HN 0.658 nan 8.230 nan 0.000 0.411 13 C N 2.938 122.364 119.300 0.210 0.000 2.431 13 C HA 0.758 5.122 4.460 -0.160 0.000 0.321 13 C C -0.313 174.803 174.990 0.209 0.000 1.202 13 C CA -0.538 58.594 59.018 0.190 0.000 1.398 13 C CB 1.009 28.828 27.740 0.131 0.000 2.047 13 C HN 0.999 nan 8.230 nan 0.000 0.465 14 M N 6.923 126.678 119.600 0.257 0.000 2.180 14 M HA 0.560 4.944 4.480 -0.160 0.000 0.350 14 M C -0.613 175.697 176.300 0.017 0.000 1.125 14 M CA -0.123 55.285 55.300 0.182 0.000 1.031 14 M CB 0.576 33.357 32.600 0.302 0.000 1.623 14 M HN 0.747 nan 8.290 nan 0.000 0.451 15 R N 3.483 123.928 120.500 -0.092 0.000 2.445 15 R HA 0.823 5.067 4.340 -0.160 0.000 0.308 15 R C -0.390 175.691 176.300 -0.365 0.000 0.961 15 R CA -0.798 55.168 56.100 -0.223 0.000 0.862 15 R CB 2.011 32.240 30.300 -0.118 0.000 1.144 15 R HN 0.914 nan 8.270 nan 0.000 0.447 16 G N 0.498 108.866 108.800 -0.721 0.000 2.608 16 G HA2 0.541 4.405 3.960 -0.160 0.000 0.291 16 G HA3 0.541 4.405 3.960 -0.160 0.000 0.291 16 G C -1.333 173.306 174.900 -0.434 0.000 1.425 16 G CA -0.346 44.332 45.100 -0.702 0.000 0.787 16 G HN 0.349 nan 8.290 nan 0.000 0.484 17 T N -0.658 113.965 114.554 0.115 0.000 2.956 17 T HA 0.626 4.880 4.350 -0.160 0.000 0.312 17 T C -1.288 173.637 174.700 0.374 0.000 1.151 17 T CA -0.406 61.867 62.100 0.289 0.000 1.024 17 T CB 2.045 70.985 68.868 0.120 0.000 1.140 17 T HN 0.733 nan 8.240 nan 0.000 0.473 18 V N 3.372 123.466 119.914 0.300 0.000 2.567 18 V HA 0.393 4.417 4.120 -0.160 0.000 0.298 18 V C -0.300 175.872 176.094 0.129 0.000 1.047 18 V CA -1.075 61.281 62.300 0.093 0.000 0.880 18 V CB 1.568 33.093 31.823 -0.496 0.000 1.009 18 V HN 0.988 nan 8.190 nan 0.000 0.429 19 N N 3.825 122.616 118.700 0.152 0.000 2.716 19 N HA -0.216 4.428 4.740 -0.160 0.000 0.250 19 N C 1.210 176.810 175.510 0.149 0.000 1.033 19 N CA 2.067 55.205 53.050 0.145 0.000 0.727 19 N CB -0.970 37.606 38.487 0.148 0.000 0.950 19 N HN 1.592 nan 8.380 nan 0.000 0.541 20 G N -1.651 107.237 108.800 0.146 0.000 2.225 20 G HA2 -0.377 3.487 3.960 -0.160 0.000 0.254 20 G HA3 -0.377 3.487 3.960 -0.160 0.000 0.254 20 G C -0.083 174.925 174.900 0.181 0.000 0.988 20 G CA 0.601 45.781 45.100 0.134 0.000 0.625 20 G HN 0.869 nan 8.290 nan 0.000 0.527 21 H N 1.764 120.930 119.070 0.159 0.000 2.723 21 H HA 0.592 5.050 4.556 -0.163 0.000 0.294 21 H C 0.534 176.046 175.328 0.306 0.000 1.079 21 H CA -0.447 55.725 56.048 0.208 0.000 1.411 21 H CB 0.272 30.171 29.762 0.227 0.000 1.439 21 H HN 0.195 nan 8.280 nan 0.000 0.474 22 N N 4.135 122.776 118.700 -0.098 0.000 2.503 22 N HA 0.216 4.860 4.740 -0.160 0.000 0.267 22 N C -1.000 174.590 175.510 0.135 0.000 1.214 22 N CA 0.073 53.128 53.050 0.008 0.000 0.959 22 N CB 0.617 39.064 38.487 -0.068 0.000 1.142 22 N HN 0.597 nan 8.380 nan 0.000 0.455 23 F N -2.314 117.666 119.950 0.049 0.000 2.688 23 F HA 0.602 5.024 4.527 -0.173 0.000 0.308 23 F C -1.738 174.133 175.800 0.118 0.000 1.117 23 F CA -1.103 56.969 58.000 0.120 0.000 0.976 23 F CB 0.635 39.792 39.000 0.262 0.000 1.291 23 F HN 0.085 nan 8.300 nan 0.000 0.439 24 V N 3.738 123.759 119.914 0.178 0.000 2.656 24 V HA 0.651 4.675 4.120 -0.160 0.000 0.307 24 V C -0.559 175.699 176.094 0.273 0.000 1.051 24 V CA -0.748 61.618 62.300 0.111 0.000 0.893 24 V CB 2.018 33.878 31.823 0.062 0.000 0.999 24 V HN 0.792 nan 8.190 nan 0.000 0.426 25 I N 3.231 123.976 120.570 0.293 0.000 2.534 25 I HA 0.463 4.537 4.170 -0.160 0.000 0.288 25 I C -0.393 175.877 176.117 0.255 0.000 1.077 25 I CA -0.339 61.163 61.300 0.336 0.000 1.051 25 I CB 2.364 40.698 38.000 0.557 0.000 1.234 25 I HN 0.633 nan 8.210 nan 0.000 0.425 26 E N 3.532 123.829 120.200 0.161 0.000 2.212 26 E HA 0.784 5.037 4.350 -0.160 0.000 0.270 26 E C -0.340 176.286 176.600 0.044 0.000 0.956 26 E CA -0.848 55.621 56.400 0.114 0.000 0.825 26 E CB 2.537 32.289 29.700 0.086 0.000 1.167 26 E HN 0.713 nan 8.360 nan 0.000 0.400 27 G N 0.891 109.702 108.800 0.017 0.000 2.690 27 G HA2 0.537 4.401 3.960 -0.160 0.000 0.293 27 G HA3 0.537 4.401 3.960 -0.160 0.000 0.293 27 G C -1.540 173.332 174.900 -0.047 0.000 1.399 27 G CA -0.686 44.384 45.100 -0.051 0.000 0.890 27 G HN 0.558 nan 8.290 nan 0.000 0.485 28 E N -0.591 119.575 120.200 -0.057 0.000 2.390 28 E HA 0.797 5.050 4.350 -0.160 0.000 0.277 28 E C -0.230 176.334 176.600 -0.060 0.000 0.939 28 E CA -0.986 55.375 56.400 -0.066 0.000 0.769 28 E CB 2.350 32.023 29.700 -0.044 0.000 1.251 28 E HN 1.239 nan 8.360 nan 0.000 0.450 29 G N 1.055 109.818 108.800 -0.062 0.000 2.494 29 G HA2 0.495 4.359 3.960 -0.160 0.000 0.308 29 G HA3 0.495 4.359 3.960 -0.160 0.000 0.308 29 G C -1.659 173.227 174.900 -0.023 0.000 1.263 29 G CA -0.928 44.147 45.100 -0.042 0.000 0.840 29 G HN 0.444 nan 8.290 nan 0.000 0.479 30 K N -1.122 119.268 120.400 -0.016 0.000 2.532 30 K HA 0.718 4.942 4.320 -0.160 0.000 0.265 30 K C -0.655 175.945 176.600 -0.001 0.000 0.948 30 K CA -0.685 55.622 56.287 0.033 0.000 0.842 30 K CB 2.742 35.267 32.500 0.042 0.000 1.392 30 K HN 1.135 nan 8.250 nan 0.000 0.436 31 G N 0.570 109.456 108.800 0.143 0.000 2.649 31 G HA2 0.320 4.184 3.960 -0.160 0.000 0.290 31 G HA3 0.320 4.184 3.960 -0.160 0.000 0.290 31 G C -1.667 173.528 174.900 0.492 0.000 1.426 31 G CA -0.691 44.505 45.100 0.159 0.000 0.794 31 G HN 0.450 nan 8.290 nan 0.000 0.483 32 N N 1.233 120.185 118.700 0.420 0.000 2.706 32 N HA 0.293 4.937 4.740 -0.160 0.000 0.240 32 N C -2.063 173.651 175.510 0.339 0.000 1.039 32 N CA -1.260 51.988 53.050 0.330 0.000 0.888 32 N CB 2.474 41.098 38.487 0.229 0.000 1.128 32 N HN 0.050 nan 8.380 nan 0.000 0.512 33 P HA -0.121 nan 4.420 nan 0.000 0.216 33 P C 0.798 177.980 177.300 -0.195 0.000 1.150 33 P CA 1.405 64.400 63.100 -0.175 0.000 0.843 33 P CB 0.113 31.479 31.700 -0.557 0.000 0.787 34 Y N -0.544 119.824 120.300 0.113 0.000 2.519 34 Y HA -0.025 4.435 4.550 -0.151 0.000 0.287 34 Y C 2.046 178.009 175.900 0.105 0.000 1.128 34 Y CA 0.634 58.794 58.100 0.101 0.000 1.282 34 Y CB -0.544 37.961 38.460 0.075 0.000 1.027 34 Y HN -0.007 nan 8.280 nan 0.000 0.551 35 E N -0.846 119.487 120.200 0.222 0.000 2.452 35 E HA 0.163 4.417 4.350 -0.160 0.000 0.197 35 E C 1.714 178.392 176.600 0.130 0.000 1.022 35 E CA 0.713 57.213 56.400 0.165 0.000 0.890 35 E CB 0.048 29.844 29.700 0.159 0.000 0.918 35 E HN 0.378 nan 8.360 nan 0.000 0.496 36 G N 2.238 111.124 108.800 0.144 0.000 2.147 36 G HA2 -0.259 3.605 3.960 -0.160 0.000 0.244 36 G HA3 -0.259 3.605 3.960 -0.160 0.000 0.244 36 G C 0.373 175.318 174.900 0.076 0.000 1.005 36 G CA 0.801 45.968 45.100 0.111 0.000 0.713 36 G HN 0.399 nan 8.290 nan 0.000 0.515 37 T N -2.666 111.955 114.554 0.113 0.000 2.916 37 T HA 0.820 5.074 4.350 -0.160 0.000 0.292 37 T C -0.723 173.917 174.700 -0.101 0.000 1.055 37 T CA 0.100 62.188 62.100 -0.021 0.000 1.009 37 T CB 2.554 71.499 68.868 0.129 0.000 1.118 37 T HN 1.385 nan 8.240 nan 0.000 0.497 38 Q N 0.807 120.469 119.800 -0.230 0.000 2.545 38 Q HA 0.609 4.853 4.340 -0.160 0.000 0.273 38 Q C -1.994 173.942 176.000 -0.107 0.000 0.975 38 Q CA -1.201 54.396 55.803 -0.344 0.000 0.876 38 Q CB 1.283 29.476 28.738 -0.909 0.000 1.472 38 Q HN 0.522 nan 8.270 nan 0.000 0.389 39 I N 2.146 122.692 120.570 -0.041 0.000 2.509 39 I HA 0.544 4.618 4.170 -0.160 0.000 0.293 39 I C -0.698 175.408 176.117 -0.019 0.000 1.020 39 I CA -1.074 60.251 61.300 0.043 0.000 1.088 39 I CB 1.564 39.608 38.000 0.073 0.000 1.267 39 I HN 0.715 nan 8.210 nan 0.000 0.430 40 L N 4.809 126.031 121.223 -0.002 0.000 2.385 40 L HA 0.481 4.725 4.340 -0.160 0.000 0.273 40 L C -0.762 176.086 176.870 -0.037 0.000 0.990 40 L CA -0.658 54.165 54.840 -0.028 0.000 0.821 40 L CB 2.251 44.298 42.059 -0.021 0.000 1.279 40 L HN 0.454 nan 8.230 nan 0.000 0.412 41 D N 4.886 125.255 120.400 -0.051 0.000 2.280 41 D HA 0.504 5.048 4.640 -0.160 0.000 0.236 41 D C -0.619 175.631 176.300 -0.083 0.000 1.082 41 D CA -0.136 53.830 54.000 -0.056 0.000 0.834 41 D CB 2.331 43.107 40.800 -0.040 0.000 1.100 41 D HN 0.195 nan 8.370 nan 0.000 0.486 42 L N 2.657 123.821 121.223 -0.098 0.000 2.341 42 L HA 0.385 4.629 4.340 -0.160 0.000 0.278 42 L C 0.110 176.967 176.870 -0.022 0.000 1.005 42 L CA -0.737 54.029 54.840 -0.122 0.000 0.818 42 L CB 1.579 43.483 42.059 -0.259 0.000 1.259 42 L HN 0.102 nan 8.230 nan 0.000 0.418 43 N N 2.122 120.834 118.700 0.021 0.000 2.448 43 N HA 0.298 4.942 4.740 -0.160 0.000 0.279 43 N C -0.937 174.647 175.510 0.125 0.000 1.025 43 N CA -0.443 52.645 53.050 0.063 0.000 0.898 43 N CB 2.879 41.391 38.487 0.042 0.000 1.303 43 N HN 0.164 nan 8.380 nan 0.000 0.495 44 V N 2.019 122.028 119.914 0.159 0.000 2.479 44 V HA 0.049 4.073 4.120 -0.160 0.000 0.281 44 V C 1.669 177.855 176.094 0.152 0.000 1.031 44 V CA 0.486 62.907 62.300 0.202 0.000 1.038 44 V CB 0.658 32.601 31.823 0.200 0.000 0.981 44 V HN 0.827 nan 8.190 nan 0.000 0.478 45 T N 0.752 115.400 114.554 0.157 0.000 3.010 45 T HA 0.348 4.602 4.350 -0.160 0.000 0.257 45 T C 0.267 175.035 174.700 0.112 0.000 1.020 45 T CA -0.142 62.027 62.100 0.115 0.000 0.938 45 T CB 0.187 69.113 68.868 0.095 0.000 1.049 45 T HN 0.659 nan 8.240 nan 0.000 0.522 46 E N -0.332 119.957 120.200 0.148 0.000 2.335 46 E HA 0.511 4.765 4.350 -0.160 0.000 0.280 46 E C 0.079 176.800 176.600 0.201 0.000 0.918 46 E CA -0.642 55.839 56.400 0.134 0.000 0.765 46 E CB 1.757 31.511 29.700 0.091 0.000 1.218 46 E HN 0.196 nan 8.360 nan 0.000 0.425 47 G N 1.201 110.105 108.800 0.174 0.000 2.157 47 G HA2 -0.238 3.626 3.960 -0.160 0.000 0.239 47 G HA3 -0.238 3.626 3.960 -0.160 0.000 0.239 47 G C 0.265 175.400 174.900 0.391 0.000 0.982 47 G CA -0.064 45.198 45.100 0.271 0.000 0.650 47 G HN 0.726 nan 8.290 nan 0.000 0.527 48 A N 0.856 123.807 122.820 0.218 0.000 2.371 48 A HA 0.694 4.918 4.320 -0.160 0.000 0.257 48 A C -0.915 176.732 177.584 0.105 0.000 1.089 48 A CA -0.381 51.738 52.037 0.136 0.000 0.794 48 A CB 0.251 19.312 19.000 0.102 0.000 1.029 48 A HN 0.436 nan 8.150 nan 0.000 0.488 49 P HA 0.372 nan 4.420 nan 0.000 0.292 49 P C -0.696 176.522 177.300 -0.137 0.000 1.287 49 P CA -0.435 62.651 63.100 -0.023 0.000 0.800 49 P CB 0.711 32.390 31.700 -0.035 0.000 0.945 50 L N 5.298 126.383 121.223 -0.230 0.000 2.601 50 L HA 0.024 4.268 4.340 -0.160 0.000 0.277 50 L C -1.376 175.134 176.870 -0.600 0.000 1.219 50 L CA -0.849 53.646 54.840 -0.575 0.000 0.915 50 L CB -0.179 41.288 42.059 -0.987 0.000 1.160 50 L HN 0.314 nan 8.230 nan 0.000 0.494 51 P HA 0.196 nan 4.420 nan 0.000 0.221 51 P C -1.032 176.136 177.300 -0.220 0.000 1.854 51 P CA -0.068 62.830 63.100 -0.336 0.000 0.985 51 P CB -0.259 31.279 31.700 -0.270 0.000 1.711 52 F N -2.872 116.897 119.950 -0.302 0.000 2.713 52 F HA 0.758 5.185 4.527 -0.168 0.000 0.311 52 F C -1.136 174.441 175.800 -0.371 0.000 1.141 52 F CA -2.272 55.523 58.000 -0.342 0.000 0.939 52 F CB 0.386 39.163 39.000 -0.372 0.000 1.325 52 F HN -0.115 nan 8.300 nan 0.000 0.453 53 A N 1.375 124.119 122.820 -0.127 0.000 2.492 53 A HA 0.183 4.407 4.320 -0.160 0.000 0.254 53 A C 0.251 177.760 177.584 -0.125 0.000 1.091 53 A CA -0.121 51.777 52.037 -0.231 0.000 0.768 53 A CB -0.603 18.262 19.000 -0.225 0.000 1.028 53 A HN 1.009 nan 8.150 nan 0.000 0.498 54 Y N 1.754 121.784 120.300 -0.451 0.000 2.274 54 Y HA -0.213 4.238 4.550 -0.164 0.000 0.290 54 Y C 1.615 177.516 175.900 0.003 0.000 1.145 54 Y CA 2.280 60.216 58.100 -0.274 0.000 1.203 54 Y CB 0.196 38.372 38.460 -0.474 0.000 0.984 54 Y HN 0.801 nan 8.280 nan 0.000 0.533 55 D N 0.641 121.137 120.400 0.160 0.000 2.239 55 D HA -0.248 4.296 4.640 -0.160 0.000 0.202 55 D C 2.090 178.686 176.300 0.494 0.000 0.993 55 D CA 1.866 56.034 54.000 0.280 0.000 0.874 55 D CB -0.595 40.160 40.800 -0.074 0.000 0.922 55 D HN 0.696 nan 8.370 nan 0.000 0.464 56 I N -2.192 118.563 120.570 0.309 0.000 2.700 56 I HA -0.153 3.921 4.170 -0.160 0.000 0.261 56 I C 1.765 178.077 176.117 0.325 0.000 1.219 56 I CA 1.025 62.609 61.300 0.473 0.000 1.463 56 I CB -0.238 37.927 38.000 0.274 0.000 1.092 56 I HN -0.073 nan 8.210 nan 0.000 0.452 57 L N 0.945 122.195 121.223 0.045 0.000 2.515 57 L HA 0.047 4.291 4.340 -0.160 0.000 0.223 57 L C 2.737 179.601 176.870 -0.009 0.000 1.079 57 L CA 0.946 55.617 54.840 -0.281 0.000 0.857 57 L CB -0.554 41.169 42.059 -0.561 0.000 1.050 57 L HN 0.377 nan 8.230 nan 0.000 0.476 58 T N -3.218 111.540 114.554 0.341 0.000 2.746 58 T HA -0.200 4.054 4.350 -0.160 0.000 0.267 58 T C 1.879 176.771 174.700 0.320 0.000 1.039 58 T CA 1.784 64.176 62.100 0.487 0.000 1.142 58 T CB -0.796 68.414 68.868 0.570 0.000 0.866 58 T HN 0.387 nan 8.240 nan 0.000 0.444 59 T N -0.569 114.087 114.554 0.170 0.000 3.085 59 T HA 0.137 4.391 4.350 -0.160 0.000 0.263 59 T C 1.810 176.557 174.700 0.080 0.000 1.127 59 T CA 0.430 62.548 62.100 0.030 0.000 1.103 59 T CB -0.543 68.258 68.868 -0.110 0.000 0.921 59 T HN 0.269 nan 8.240 nan 0.000 0.510 60 V N 0.001 120.006 119.914 0.153 0.000 2.725 60 V HA 0.253 4.277 4.120 -0.160 0.000 0.247 60 V C 1.116 177.376 176.094 0.277 0.000 1.058 60 V CA 0.316 62.788 62.300 0.286 0.000 1.080 60 V CB -0.599 31.385 31.823 0.267 0.000 0.713 60 V HN 0.358 nan 8.190 nan 0.000 0.465 66 R N 1.253 121.637 120.500 -0.192 0.000 2.377 66 R HA 0.049 4.293 4.340 -0.160 0.000 0.207 66 R C 1.424 177.471 176.300 -0.422 0.000 1.075 66 R CA 0.854 56.595 56.100 -0.597 0.000 1.035 66 R CB -0.426 28.809 30.300 -1.775 0.000 0.857 66 R HN 0.595 nan 8.270 nan 0.000 0.475 67 A N 0.467 123.184 122.820 -0.171 0.000 1.972 67 A HA -0.100 4.124 4.320 -0.160 0.000 0.219 67 A C 0.739 178.136 177.584 -0.311 0.000 1.169 67 A CA 0.750 52.672 52.037 -0.191 0.000 0.635 67 A CB -0.316 18.451 19.000 -0.389 0.000 0.810 67 A HN 0.157 nan 8.150 nan 0.000 0.446 68 F N 1.506 121.404 119.950 -0.087 0.000 2.605 68 F HA 0.345 4.764 4.527 -0.181 0.000 0.352 68 F C 0.208 175.976 175.800 -0.054 0.000 1.236 68 F CA 0.451 58.421 58.000 -0.049 0.000 1.267 68 F CB -0.043 38.943 39.000 -0.024 0.000 1.632 68 F HN -0.148 nan 8.300 nan 0.000 0.639 69 T N 1.081 115.688 114.554 0.088 0.000 2.993 69 T HA 0.208 4.462 4.350 -0.160 0.000 0.312 69 T C -0.801 173.962 174.700 0.104 0.000 1.115 69 T CA -1.093 61.041 62.100 0.057 0.000 1.027 69 T CB 2.134 71.030 68.868 0.047 0.000 1.116 69 T HN 0.224 nan 8.240 nan 0.000 0.464 70 K N 2.612 123.023 120.400 0.019 0.000 2.276 70 K HA 0.370 4.594 4.320 -0.160 0.000 0.285 70 K C -1.438 175.148 176.600 -0.023 0.000 1.062 70 K CA -0.415 55.911 56.287 0.065 0.000 0.918 70 K CB 0.451 32.979 32.500 0.047 0.000 1.055 70 K HN 0.593 nan 8.250 nan 0.000 0.477 71 Y N 4.800 125.130 120.300 0.051 0.000 2.328 71 Y HA 0.272 4.721 4.550 -0.169 0.000 0.337 71 Y C -1.762 174.157 175.900 0.032 0.000 0.966 71 Y CA -1.988 56.130 58.100 0.031 0.000 1.136 71 Y CB 1.319 39.798 38.460 0.032 0.000 1.170 71 Y HN 0.676 nan 8.280 nan 0.000 0.470 72 P HA -0.047 nan 4.420 nan 0.000 0.269 72 P C 0.203 177.566 177.300 0.106 0.000 1.205 72 P CA 0.363 63.510 63.100 0.078 0.000 0.780 72 P CB 0.816 32.535 31.700 0.033 0.000 0.858 73 A N 1.963 124.825 122.820 0.069 0.000 2.019 73 A HA -0.158 4.066 4.320 -0.160 0.000 0.219 73 A C 1.319 178.928 177.584 0.041 0.000 1.164 73 A CA 1.838 53.908 52.037 0.055 0.000 0.644 73 A CB -0.828 18.193 19.000 0.034 0.000 0.805 73 A HN 0.685 nan 8.150 nan 0.000 0.449 74 D N -1.061 119.360 120.400 0.035 0.000 2.363 74 D HA 0.183 4.727 4.640 -0.160 0.000 0.214 74 D C 0.124 176.431 176.300 0.012 0.000 1.093 74 D CA -0.090 53.921 54.000 0.018 0.000 0.837 74 D CB -0.193 40.616 40.800 0.014 0.000 0.948 74 D HN 0.424 nan 8.370 nan 0.000 0.507 75 I N 1.449 122.038 120.570 0.032 0.000 2.362 75 I HA 0.114 4.188 4.170 -0.160 0.000 0.289 75 I C -0.005 176.101 176.117 -0.019 0.000 0.994 75 I CA -1.202 60.099 61.300 0.002 0.000 1.158 75 I CB 1.767 39.766 38.000 -0.001 0.000 1.315 75 I HN -0.212 nan 8.210 nan 0.000 0.451 76 Q N 5.358 125.100 119.800 -0.097 0.000 2.247 76 Q HA -0.090 4.154 4.340 -0.160 0.000 0.288 76 Q C -0.365 175.434 176.000 -0.336 0.000 1.079 76 Q CA 0.536 56.253 55.803 -0.143 0.000 0.932 76 Q CB 0.387 29.069 28.738 -0.093 0.000 1.133 76 Q HN 0.421 nan 8.270 nan 0.000 0.377 77 D N 4.159 124.302 120.400 -0.428 0.000 2.522 77 D HA -0.008 4.536 4.640 -0.160 0.000 0.218 77 D C 0.052 176.099 176.300 -0.422 0.000 1.149 77 D CA -0.253 53.286 54.000 -0.768 0.000 0.981 77 D CB -0.298 40.130 40.800 -0.620 0.000 1.041 77 D HN 0.783 nan 8.370 nan 0.000 0.518 78 Y N 3.007 122.958 120.300 -0.582 0.000 2.114 78 Y HA -0.309 4.140 4.550 -0.168 0.000 0.282 78 Y C 1.178 176.701 175.900 -0.629 0.000 1.165 78 Y CA 1.877 59.609 58.100 -0.613 0.000 1.148 78 Y CB -0.187 37.782 38.460 -0.818 0.000 0.972 78 Y HN 0.287 nan 8.280 nan 0.000 0.504 79 F N 0.174 119.983 119.950 -0.236 0.000 2.113 79 F HA -0.119 4.338 4.527 -0.118 0.000 0.297 79 F C 2.359 178.074 175.800 -0.142 0.000 1.103 79 F CA 1.697 59.489 58.000 -0.346 0.000 1.248 79 F CB -0.757 38.069 39.000 -0.289 0.000 0.999 79 F HN -0.168 nan 8.300 nan 0.000 0.475 80 K N 0.030 120.488 120.400 0.096 0.000 2.211 80 K HA -0.196 4.028 4.320 -0.160 0.000 0.204 80 K C 1.804 178.502 176.600 0.164 0.000 1.047 80 K CA 1.299 57.682 56.287 0.160 0.000 0.935 80 K CB -0.295 32.217 32.500 0.020 0.000 0.728 80 K HN 0.386 nan 8.250 nan 0.000 0.452 81 Q N -0.336 119.433 119.800 -0.052 0.000 2.444 81 Q HA -0.044 4.199 4.340 -0.160 0.000 0.206 81 Q C 1.460 177.342 176.000 -0.197 0.000 0.948 81 Q CA 1.103 56.840 55.803 -0.110 0.000 0.946 81 Q CB 0.356 28.983 28.738 -0.185 0.000 1.027 81 Q HN 0.380 nan 8.270 nan 0.000 0.513 82 T N -2.527 111.849 114.554 -0.297 0.000 3.100 82 T HA 0.084 4.338 4.350 -0.160 0.000 0.253 82 T C 0.260 174.725 174.700 -0.392 0.000 1.118 82 T CA -0.084 61.753 62.100 -0.439 0.000 1.058 82 T CB -0.017 68.489 68.868 -0.603 0.000 0.953 82 T HN -0.076 nan 8.240 nan 0.000 0.515 83 F N 2.319 122.293 119.950 0.039 0.000 2.377 83 F HA 0.439 4.862 4.527 -0.173 0.000 0.328 83 F C -0.985 174.847 175.800 0.053 0.000 1.094 83 F CA -2.468 55.593 58.000 0.101 0.000 1.093 83 F CB 1.126 40.226 39.000 0.167 0.000 1.214 83 F HN -0.169 nan 8.300 nan 0.000 0.518 84 P HA -0.044 nan 4.420 nan 0.000 0.227 84 P C 0.601 178.054 177.300 0.255 0.000 1.161 84 P CA 1.010 64.297 63.100 0.312 0.000 0.788 84 P CB 0.245 32.056 31.700 0.185 0.000 0.822 85 E N 0.423 120.679 120.200 0.092 0.000 2.085 85 E HA 0.136 4.390 4.350 -0.160 0.000 0.194 85 E C 1.452 178.057 176.600 0.008 0.000 0.994 85 E CA 1.356 57.783 56.400 0.045 0.000 0.801 85 E CB -0.801 28.900 29.700 0.002 0.000 0.743 85 E HN 0.382 nan 8.360 nan 0.000 0.453 86 G N -0.754 107.912 108.800 -0.223 0.000 2.447 86 G HA2 -0.010 3.854 3.960 -0.160 0.000 0.220 86 G HA3 -0.010 3.854 3.960 -0.160 0.000 0.220 86 G C -1.027 173.799 174.900 -0.125 0.000 1.261 86 G CA -0.504 44.361 45.100 -0.391 0.000 1.000 86 G HN 0.437 nan 8.290 nan 0.000 0.515 87 Y N -1.622 118.585 120.300 -0.155 0.000 2.750 87 Y HA 0.820 5.262 4.550 -0.179 0.000 0.335 87 Y C -0.596 175.409 175.900 0.175 0.000 1.252 87 Y CA -0.644 57.460 58.100 0.006 0.000 1.064 87 Y CB 0.708 39.152 38.460 -0.028 0.000 1.321 87 Y HN 1.517 nan 8.280 nan 0.000 0.451 88 H N -0.444 118.625 119.070 -0.002 0.000 2.821 88 H HA 0.748 5.207 4.556 -0.163 0.000 0.373 88 H C -1.467 173.911 175.328 0.083 0.000 1.165 88 H CA -1.110 54.837 56.048 -0.168 0.000 1.154 88 H CB 2.242 31.925 29.762 -0.131 0.000 1.765 88 H HN 0.998 nan 8.280 nan 0.000 0.549 89 W N 0.564 121.835 121.300 -0.048 0.000 2.975 89 W HA 0.762 5.431 4.660 0.015 0.000 0.342 89 W C -1.746 174.696 176.519 -0.128 0.000 1.168 89 W CA -0.944 56.336 57.345 -0.108 0.000 1.141 89 W CB 1.622 31.000 29.460 -0.136 0.000 1.445 89 W HN 0.684 nan 8.180 nan 0.000 0.560 90 E N 1.203 121.518 120.200 0.192 0.000 2.331 90 E HA 0.520 4.774 4.350 -0.160 0.000 0.275 90 E C -1.344 175.320 176.600 0.108 0.000 0.895 90 E CA -0.878 55.565 56.400 0.073 0.000 0.753 90 E CB 3.371 33.062 29.700 -0.015 0.000 1.216 90 E HN 0.406 nan 8.360 nan 0.000 0.434 91 R N 1.385 121.930 120.500 0.075 0.000 2.564 91 R HA 0.511 4.754 4.340 -0.160 0.000 0.284 91 R C -1.351 174.856 176.300 -0.155 0.000 1.031 91 R CA -0.493 55.583 56.100 -0.040 0.000 0.904 91 R CB 1.310 31.615 30.300 0.009 0.000 1.199 91 R HN 0.706 nan 8.270 nan 0.000 0.443 92 S N 3.852 119.439 115.700 -0.190 0.000 2.565 92 S HA 0.630 5.003 4.470 -0.160 0.000 0.290 92 S C -0.211 174.204 174.600 -0.308 0.000 1.150 92 S CA -0.872 57.200 58.200 -0.213 0.000 1.058 92 S CB 1.641 64.754 63.200 -0.145 0.000 1.032 92 S HN 0.586 nan 8.310 nan 0.000 0.510 93 M N 2.272 121.683 119.600 -0.314 0.000 2.090 93 M HA 0.295 4.679 4.480 -0.160 0.000 0.277 93 M C -1.126 175.036 176.300 -0.230 0.000 0.935 93 M CA -0.151 54.911 55.300 -0.398 0.000 0.966 93 M CB 2.297 34.583 32.600 -0.524 0.000 1.635 93 M HN 0.676 nan 8.290 nan 0.000 0.446 94 T N 2.706 117.140 114.554 -0.200 0.000 2.753 94 T HA 0.474 4.728 4.350 -0.160 0.000 0.297 94 T C -0.789 173.817 174.700 -0.158 0.000 0.981 94 T CA -0.242 61.787 62.100 -0.118 0.000 0.956 94 T CB 0.152 68.975 68.868 -0.074 0.000 0.936 94 T HN 0.276 nan 8.240 nan 0.000 0.463 95 Y N 1.851 122.133 120.300 -0.030 0.000 2.301 95 Y HA 0.169 4.620 4.550 -0.165 0.000 0.325 95 Y C 1.975 177.830 175.900 -0.075 0.000 1.203 95 Y CA -0.884 57.163 58.100 -0.088 0.000 1.255 95 Y CB 0.807 39.244 38.460 -0.038 0.000 1.232 95 Y HN 0.717 nan 8.280 nan 0.000 0.501 96 E N -0.227 119.986 120.200 0.021 0.000 2.333 96 E HA -0.245 4.009 4.350 -0.160 0.000 0.200 96 E C 0.233 176.927 176.600 0.157 0.000 1.010 96 E CA 1.644 58.089 56.400 0.075 0.000 0.841 96 E CB -0.208 29.538 29.700 0.076 0.000 0.757 96 E HN 0.744 nan 8.360 nan 0.000 0.508 97 D N -0.023 120.535 120.400 0.264 0.000 2.388 97 D HA 0.001 4.545 4.640 -0.160 0.000 0.221 97 D C 0.283 176.661 176.300 0.131 0.000 1.133 97 D CA -0.146 53.994 54.000 0.233 0.000 0.831 97 D CB 0.098 41.094 40.800 0.326 0.000 0.962 97 D HN 0.326 nan 8.370 nan 0.000 0.502 98 Q N -1.529 118.323 119.800 0.086 0.000 2.360 98 Q HA -0.101 4.143 4.340 -0.160 0.000 0.192 98 Q C 0.726 176.664 176.000 -0.105 0.000 0.615 98 Q CA 0.843 56.647 55.803 0.001 0.000 1.355 98 Q CB -1.914 26.825 28.738 0.001 0.000 1.324 98 Q HN 0.490 nan 8.270 nan 0.000 0.885 99 G N 1.154 109.842 108.800 -0.187 0.000 2.305 99 G HA2 0.369 4.233 3.960 -0.160 0.000 0.243 99 G HA3 0.369 4.233 3.960 -0.160 0.000 0.243 99 G C -0.043 174.587 174.900 -0.450 0.000 1.288 99 G CA 0.072 44.699 45.100 -0.790 0.000 0.901 99 G HN 0.178 nan 8.290 nan 0.000 0.516 100 I N 1.070 121.366 120.570 -0.457 0.000 2.582 100 I HA 0.336 4.410 4.170 -0.160 0.000 0.292 100 I C -0.438 175.583 176.117 -0.159 0.000 1.066 100 I CA -0.423 60.769 61.300 -0.181 0.000 1.053 100 I CB 1.844 39.759 38.000 -0.142 0.000 1.241 100 I HN 0.369 nan 8.210 nan 0.000 0.421 101 C N 3.208 122.453 119.300 -0.092 0.000 2.712 101 C HA 0.808 5.172 4.460 -0.160 0.000 0.308 101 C C 0.370 175.168 174.990 -0.319 0.000 1.201 101 C CA -0.514 58.367 59.018 -0.229 0.000 1.554 101 C CB 1.951 29.589 27.740 -0.171 0.000 2.117 101 C HN 0.888 nan 8.230 nan 0.000 0.480 102 T N -0.425 113.874 114.554 -0.426 0.000 2.907 102 T HA 0.909 5.163 4.350 -0.160 0.000 0.292 102 T C -0.706 173.726 174.700 -0.447 0.000 1.043 102 T CA -0.487 61.409 62.100 -0.341 0.000 1.003 102 T CB 1.946 70.672 68.868 -0.237 0.000 1.084 102 T HN 1.357 nan 8.240 nan 0.000 0.483 103 A N 1.227 123.880 122.820 -0.279 0.000 2.549 103 A HA 0.813 5.036 4.320 -0.160 0.000 0.297 103 A C -0.522 176.908 177.584 -0.256 0.000 1.061 103 A CA -0.901 51.001 52.037 -0.225 0.000 0.690 103 A CB 1.763 20.744 19.000 -0.032 0.000 1.287 103 A HN 0.891 nan 8.150 nan 0.000 0.402 104 T N 1.131 115.468 114.554 -0.362 0.000 2.881 104 T HA 0.648 4.902 4.350 -0.160 0.000 0.290 104 T C -0.613 173.683 174.700 -0.674 0.000 1.000 104 T CA -0.392 61.418 62.100 -0.484 0.000 0.978 104 T CB 1.542 70.243 68.868 -0.279 0.000 0.997 104 T HN 0.785 nan 8.240 nan 0.000 0.443 105 S N 2.755 117.804 115.700 -1.084 0.000 2.561 105 S HA 0.517 4.891 4.470 -0.160 0.000 0.303 105 S C -0.996 173.245 174.600 -0.599 0.000 1.110 105 S CA -0.805 56.838 58.200 -0.929 0.000 1.034 105 S CB 0.619 62.980 63.200 -1.398 0.000 1.010 105 S HN 0.647 nan 8.310 nan 0.000 0.482 106 N N 5.223 123.750 118.700 -0.288 0.000 2.446 106 N HA 0.393 5.037 4.740 -0.160 0.000 0.265 106 N C -1.204 174.284 175.510 -0.037 0.000 0.975 106 N CA -0.275 52.689 53.050 -0.144 0.000 0.928 106 N CB 0.675 39.107 38.487 -0.092 0.000 1.160 106 N HN 0.645 nan 8.380 nan 0.000 0.495 107 I N 2.393 122.921 120.570 -0.071 0.000 2.339 107 I HA 0.243 4.317 4.170 -0.160 0.000 0.290 107 I C 0.498 176.820 176.117 0.341 0.000 0.994 107 I CA -0.444 60.950 61.300 0.157 0.000 1.191 107 I CB 1.488 39.473 38.000 -0.026 0.000 1.343 107 I HN 0.470 nan 8.210 nan 0.000 0.458 108 S N 6.425 122.439 115.700 0.523 0.000 2.810 108 S HA 0.795 5.169 4.470 -0.160 0.000 0.315 108 S C -0.650 174.405 174.600 0.758 0.000 1.138 108 S CA -0.899 57.627 58.200 0.543 0.000 0.889 108 S CB 2.666 66.059 63.200 0.322 0.000 1.236 108 S HN 0.619 nan 8.310 nan 0.000 0.548 109 M N 0.993 120.959 119.600 0.610 0.000 2.371 109 M HA 0.519 4.903 4.480 -0.160 0.000 0.287 109 M C -2.046 174.477 176.300 0.371 0.000 1.149 109 M CA -0.403 55.192 55.300 0.490 0.000 0.929 109 M CB 1.932 34.772 32.600 0.401 0.000 1.683 109 M HN 0.785 nan 8.290 nan 0.000 0.470 110 R N 2.860 123.606 120.500 0.409 0.000 2.500 110 R HA 0.569 4.813 4.340 -0.160 0.000 0.299 110 R C 0.297 176.703 176.300 0.176 0.000 1.038 110 R CA 0.205 56.471 56.100 0.277 0.000 0.903 110 R CB 0.987 31.458 30.300 0.285 0.000 1.177 110 R HN 1.036 nan 8.270 nan 0.000 0.455 111 G N 3.639 112.488 108.800 0.081 0.000 2.622 111 G HA2 -0.435 3.429 3.960 -0.160 0.000 0.307 111 G HA3 -0.435 3.429 3.960 -0.160 0.000 0.307 111 G C 0.323 175.193 174.900 -0.050 0.000 1.226 111 G CA 0.863 45.977 45.100 0.023 0.000 0.997 111 G HN 0.706 nan 8.290 nan 0.000 0.551 112 D N 0.107 120.469 120.400 -0.062 0.000 2.323 112 D HA 0.253 4.796 4.640 -0.160 0.000 0.239 112 D C 0.595 176.764 176.300 -0.219 0.000 1.129 112 D CA 0.619 54.540 54.000 -0.132 0.000 0.865 112 D CB -0.443 40.313 40.800 -0.073 0.000 0.913 112 D HN 0.656 nan 8.370 nan 0.000 0.517 113 C N 0.762 119.927 119.300 -0.224 0.000 2.396 113 C HA 0.598 4.962 4.460 -0.160 0.000 0.321 113 C C -0.739 174.000 174.990 -0.418 0.000 1.233 113 C CA -1.043 57.762 59.018 -0.354 0.000 1.440 113 C CB -0.571 26.930 27.740 -0.397 0.000 2.110 113 C HN 0.129 nan 8.230 nan 0.000 0.473 114 F N 4.348 124.150 119.950 -0.247 0.000 2.389 114 F HA 0.578 5.028 4.527 -0.130 0.000 0.337 114 F C 0.120 175.692 175.800 -0.381 0.000 1.112 114 F CA 0.022 57.974 58.000 -0.078 0.000 1.192 114 F CB 0.524 39.622 39.000 0.163 0.000 1.185 114 F HN 0.448 nan 8.300 nan 0.000 0.552 115 F N 2.101 122.274 119.950 0.371 0.000 2.518 115 F HA 0.447 4.878 4.527 -0.160 0.000 0.323 115 F C -0.993 175.057 175.800 0.418 0.000 1.129 115 F CA -1.077 57.053 58.000 0.217 0.000 0.920 115 F CB 1.143 40.244 39.000 0.168 0.000 1.160 115 F HN 0.159 nan 8.300 nan 0.000 0.440 116 Y N 1.095 121.582 120.300 0.311 0.000 2.341 116 Y HA 0.387 4.861 4.550 -0.126 0.000 0.337 116 Y C -0.362 175.631 175.900 0.155 0.000 1.014 116 Y CA -2.174 56.048 58.100 0.204 0.000 1.111 116 Y CB 1.226 39.805 38.460 0.197 0.000 1.194 116 Y HN 0.421 nan 8.280 nan 0.000 0.462 117 D N 3.732 124.268 120.400 0.227 0.000 2.441 117 D HA 0.478 5.022 4.640 -0.160 0.000 0.231 117 D C -1.027 175.281 176.300 0.012 0.000 1.073 117 D CA -0.151 53.915 54.000 0.111 0.000 0.850 117 D CB 0.341 41.178 40.800 0.062 0.000 1.062 117 D HN 0.479 nan 8.370 nan 0.000 0.524 118 I N 2.737 123.327 120.570 0.033 0.000 2.465 118 I HA 0.443 4.517 4.170 -0.160 0.000 0.291 118 I C -0.081 176.009 176.117 -0.045 0.000 1.014 118 I CA -1.112 60.164 61.300 -0.038 0.000 1.093 118 I CB 1.958 39.985 38.000 0.045 0.000 1.267 118 I HN 0.090 nan 8.210 nan 0.000 0.431 119 R N 5.606 126.048 120.500 -0.096 0.000 2.562 119 R HA 0.622 4.866 4.340 -0.160 0.000 0.298 119 R C -1.999 174.288 176.300 -0.022 0.000 0.961 119 R CA -0.577 55.477 56.100 -0.076 0.000 0.881 119 R CB 1.207 31.440 30.300 -0.111 0.000 1.159 119 R HN 0.524 nan 8.270 nan 0.000 0.450 120 F N 3.183 123.052 119.950 -0.135 0.000 2.561 120 F HA 0.513 4.923 4.527 -0.195 0.000 0.313 120 F C -1.422 174.359 175.800 -0.031 0.000 1.126 120 F CA -0.525 57.435 58.000 -0.067 0.000 0.918 120 F CB 2.017 41.020 39.000 0.005 0.000 1.199 120 F HN 0.493 nan 8.300 nan 0.000 0.444 121 D N 3.980 124.115 120.400 -0.442 0.000 2.863 121 D HA 0.409 4.953 4.640 -0.160 0.000 0.245 121 D C -0.861 175.293 176.300 -0.242 0.000 1.211 121 D CA -0.437 53.469 54.000 -0.156 0.000 0.888 121 D CB 2.246 42.972 40.800 -0.124 0.000 1.483 121 D HN 0.792 nan 8.370 nan 0.000 0.533 122 G N 0.610 109.445 108.800 0.058 0.000 2.530 122 G HA2 0.601 4.465 3.960 -0.160 0.000 0.316 122 G HA3 0.601 4.465 3.960 -0.160 0.000 0.316 122 G C -0.280 174.672 174.900 0.087 0.000 1.298 122 G CA -0.483 44.695 45.100 0.130 0.000 0.948 122 G HN 0.334 nan 8.290 nan 0.000 0.486 123 T N -0.502 114.022 114.554 -0.050 0.000 2.907 123 T HA 0.480 4.734 4.350 -0.160 0.000 0.292 123 T C 0.275 174.868 174.700 -0.178 0.000 1.043 123 T CA -0.793 61.270 62.100 -0.061 0.000 1.003 123 T CB 1.711 70.537 68.868 -0.070 0.000 1.084 123 T HN 0.561 nan 8.240 nan 0.000 0.483 124 N N -0.779 117.874 118.700 -0.078 0.000 2.747 124 N HA -0.148 4.496 4.740 -0.160 0.000 0.249 124 N C -1.012 174.427 175.510 -0.119 0.000 1.107 124 N CA 0.440 53.438 53.050 -0.086 0.000 0.707 124 N CB -1.890 36.540 38.487 -0.096 0.000 1.054 124 N HN 0.666 nan 8.380 nan 0.000 0.555 125 F N 1.379 121.333 119.950 0.006 0.000 2.467 125 F HA 0.243 4.669 4.527 -0.168 0.000 0.362 125 F C -1.358 174.438 175.800 -0.005 0.000 1.090 125 F CA -1.748 56.250 58.000 -0.004 0.000 1.202 125 F CB 0.304 39.279 39.000 -0.041 0.000 1.113 125 F HN -0.139 nan 8.300 nan 0.000 0.541 126 P HA -0.007 nan 4.420 nan 0.000 0.263 126 P C -1.899 175.446 177.300 0.075 0.000 1.195 126 P CA -0.892 62.268 63.100 0.101 0.000 0.762 126 P CB 0.227 31.973 31.700 0.078 0.000 0.799 127 P HA -0.114 nan 4.420 nan 0.000 0.225 127 P C 0.092 177.391 177.300 -0.002 0.000 1.148 127 P CA 1.424 64.541 63.100 0.028 0.000 0.779 127 P CB 0.050 31.765 31.700 0.025 0.000 0.780 128 N N -0.717 117.980 118.700 -0.005 0.000 2.238 128 N HA 0.194 4.838 4.740 -0.160 0.000 0.222 128 N C 0.993 176.472 175.510 -0.051 0.000 1.133 128 N CA -0.281 52.753 53.050 -0.027 0.000 0.854 128 N CB 0.359 38.835 38.487 -0.019 0.000 1.041 128 N HN 0.070 nan 8.380 nan 0.000 0.510 129 G N 1.251 110.020 108.800 -0.052 0.000 2.580 129 G HA2 0.155 4.019 3.960 -0.160 0.000 0.278 129 G HA3 0.155 4.019 3.960 -0.160 0.000 0.278 129 G C -1.383 173.393 174.900 -0.207 0.000 1.212 129 G CA -0.988 44.046 45.100 -0.110 0.000 0.939 129 G HN -0.081 nan 8.290 nan 0.000 0.513 130 P HA -0.049 nan 4.420 nan 0.000 0.223 130 P C 1.783 178.856 177.300 -0.378 0.000 1.151 130 P CA 0.379 63.247 63.100 -0.387 0.000 0.787 130 P CB 0.221 31.587 31.700 -0.557 0.000 0.788 131 V N 0.139 119.795 119.914 -0.429 0.000 2.283 131 V HA -0.163 3.861 4.120 -0.160 0.000 0.243 131 V C 2.595 178.488 176.094 -0.335 0.000 1.039 131 V CA 1.636 63.660 62.300 -0.460 0.000 1.016 131 V CB -1.067 30.232 31.823 -0.873 0.000 0.650 131 V HN 0.015 nan 8.190 nan 0.000 0.449 132 M N -0.389 119.056 119.600 -0.258 0.000 2.460 132 M HA -0.050 4.333 4.480 -0.160 0.000 0.263 132 M C 1.850 178.071 176.300 -0.130 0.000 1.071 132 M CA 1.244 56.457 55.300 -0.145 0.000 1.096 132 M CB -0.903 31.656 32.600 -0.068 0.000 1.408 132 M HN 0.364 nan 8.290 nan 0.000 0.463 133 Q N 0.340 120.049 119.800 -0.151 0.000 2.319 133 Q HA 0.125 4.368 4.340 -0.160 0.000 0.202 133 Q C 0.009 175.919 176.000 -0.150 0.000 0.896 133 Q CA 0.050 55.775 55.803 -0.131 0.000 0.942 133 Q CB 0.372 29.040 28.738 -0.116 0.000 1.083 133 Q HN 0.442 nan 8.270 nan 0.000 0.510 134 K N 1.124 121.411 120.400 -0.190 0.000 3.239 134 K HA -0.131 4.093 4.320 -0.160 0.000 0.270 134 K C -0.004 176.491 176.600 -0.175 0.000 1.049 134 K CA 0.236 56.399 56.287 -0.206 0.000 0.769 134 K CB -0.449 31.930 32.500 -0.203 0.000 1.305 134 K HN -0.010 nan 8.250 nan 0.000 0.469 135 K N -0.420 119.869 120.400 -0.186 0.000 2.397 135 K HA 0.027 4.251 4.320 -0.160 0.000 0.202 135 K C 0.686 177.190 176.600 -0.160 0.000 1.022 135 K CA 0.429 56.623 56.287 -0.156 0.000 1.141 135 K CB 0.573 32.978 32.500 -0.159 0.000 0.857 135 K HN 0.532 nan 8.250 nan 0.000 0.514 136 T N -1.994 112.451 114.554 -0.181 0.000 2.910 136 T HA 0.434 4.688 4.350 -0.160 0.000 0.293 136 T C 1.168 175.788 174.700 -0.133 0.000 1.015 136 T CA -0.551 61.443 62.100 -0.177 0.000 1.094 136 T CB 1.163 69.901 68.868 -0.216 0.000 0.968 136 T HN 0.004 nan 8.240 nan 0.000 0.521 137 L N 1.086 122.238 121.223 -0.117 0.000 2.526 137 L HA 0.429 4.673 4.340 -0.160 0.000 0.210 137 L C 0.748 177.599 176.870 -0.032 0.000 1.048 137 L CA 0.002 54.809 54.840 -0.056 0.000 0.852 137 L CB 0.089 42.121 42.059 -0.046 0.000 1.128 137 L HN 0.902 nan 8.230 nan 0.000 0.482 138 K N -1.894 118.457 120.400 -0.082 0.000 2.818 138 K HA 0.116 4.339 4.320 -0.160 0.000 0.287 138 K C -2.110 174.439 176.600 -0.085 0.000 1.061 138 K CA -0.823 55.446 56.287 -0.031 0.000 0.858 138 K CB 0.018 32.565 32.500 0.079 0.000 1.456 138 K HN -0.201 nan 8.250 nan 0.000 0.364 139 W N 2.236 123.612 121.300 0.127 0.000 2.238 139 W HA 0.202 4.816 4.660 -0.077 0.000 0.321 139 W C 0.439 177.013 176.519 0.092 0.000 1.293 139 W CA -0.096 57.310 57.345 0.103 0.000 1.204 139 W CB 0.665 30.163 29.460 0.062 0.000 1.167 139 W HN 0.305 nan 8.180 nan 0.000 0.553 140 E N 3.365 123.767 120.200 0.336 0.000 2.390 140 E HA 0.123 4.376 4.350 -0.160 0.000 0.261 140 E C -1.917 174.784 176.600 0.170 0.000 1.076 140 E CA -1.705 54.826 56.400 0.219 0.000 0.905 140 E CB -0.251 29.544 29.700 0.158 0.000 0.984 140 E HN 0.041 nan 8.360 nan 0.000 0.427 141 P HA -0.047 nan 4.420 nan 0.000 0.266 141 P C -0.535 176.799 177.300 0.057 0.000 1.193 141 P CA 0.332 63.487 63.100 0.092 0.000 0.770 141 P CB 0.543 32.286 31.700 0.072 0.000 0.836 142 S N 0.106 115.834 115.700 0.046 0.000 2.685 142 S HA 0.762 5.136 4.470 -0.160 0.000 0.282 142 S C -1.043 173.576 174.600 0.031 0.000 1.159 142 S CA -0.673 57.533 58.200 0.010 0.000 0.833 142 S CB 1.406 64.570 63.200 -0.060 0.000 1.151 142 S HN 0.256 nan 8.310 nan 0.000 0.485 143 T N 1.219 115.778 114.554 0.008 0.000 2.890 143 T HA 0.439 4.693 4.350 -0.160 0.000 0.295 143 T C -1.097 173.612 174.700 0.016 0.000 0.993 143 T CA -0.442 61.659 62.100 0.003 0.000 0.979 143 T CB 1.268 70.120 68.868 -0.026 0.000 0.967 143 T HN 0.712 nan 8.240 nan 0.000 0.441 144 E N 2.842 123.079 120.200 0.062 0.000 2.229 144 E HA 0.210 4.464 4.350 -0.160 0.000 0.283 144 E C -0.484 176.124 176.600 0.013 0.000 1.030 144 E CA -0.598 55.843 56.400 0.069 0.000 0.836 144 E CB 0.587 30.406 29.700 0.198 0.000 1.068 144 E HN 0.364 nan 8.360 nan 0.000 0.401 145 K N 4.810 125.232 120.400 0.037 0.000 2.284 145 K HA 0.219 4.443 4.320 -0.160 0.000 0.287 145 K C -0.409 176.274 176.600 0.138 0.000 1.081 145 K CA -0.386 55.930 56.287 0.048 0.000 0.910 145 K CB 0.711 33.231 32.500 0.033 0.000 1.088 145 K HN 0.366 nan 8.250 nan 0.000 0.478 146 M N 4.424 124.008 119.600 -0.027 0.000 2.209 146 M HA 0.310 4.694 4.480 -0.160 0.000 0.355 146 M C -0.407 175.928 176.300 0.058 0.000 1.171 146 M CA -0.558 54.681 55.300 -0.101 0.000 1.069 146 M CB 0.115 32.392 32.600 -0.539 0.000 1.622 146 M HN 0.570 nan 8.290 nan 0.000 0.459 147 Y N -0.197 120.053 120.300 -0.084 0.000 2.725 147 Y HA 0.835 5.288 4.550 -0.160 0.000 0.333 147 Y C -1.652 174.220 175.900 -0.046 0.000 1.242 147 Y CA -1.420 56.650 58.100 -0.050 0.000 1.059 147 Y CB 0.960 39.399 38.460 -0.035 0.000 1.306 147 Y HN 0.243 nan 8.280 nan 0.000 0.454 148 V N 1.365 121.300 119.914 0.035 0.000 2.540 148 V HA 0.552 4.576 4.120 -0.160 0.000 0.302 148 V C -0.979 175.137 176.094 0.037 0.000 1.035 148 V CA -0.586 61.676 62.300 -0.064 0.000 0.873 148 V CB 1.527 33.329 31.823 -0.035 0.000 0.992 148 V HN 0.805 nan 8.190 nan 0.000 0.428 149 E N 2.539 122.721 120.200 -0.030 0.000 2.292 149 E HA 0.336 4.590 4.350 -0.160 0.000 0.272 149 E C -0.904 175.693 176.600 -0.005 0.000 0.881 149 E CA -0.632 55.789 56.400 0.034 0.000 0.754 149 E CB 1.441 31.186 29.700 0.076 0.000 1.201 149 E HN 0.794 nan 8.360 nan 0.000 0.425 150 D N 3.437 123.844 120.400 0.010 0.000 2.730 150 D HA -0.251 4.293 4.640 -0.160 0.000 0.227 150 D C 0.750 177.044 176.300 -0.011 0.000 1.196 150 D CA 1.509 55.510 54.000 0.001 0.000 0.620 150 D CB -1.375 39.426 40.800 0.002 0.000 1.012 150 D HN 0.968 nan 8.370 nan 0.000 0.411 151 G N -1.694 107.096 108.800 -0.017 0.000 2.155 151 G HA2 -0.249 3.615 3.960 -0.160 0.000 0.257 151 G HA3 -0.249 3.615 3.960 -0.160 0.000 0.257 151 G C 0.406 175.279 174.900 -0.044 0.000 0.983 151 G CA 0.673 45.758 45.100 -0.024 0.000 0.676 151 G HN 1.192 nan 8.290 nan 0.000 0.528 152 V N -2.269 117.605 119.914 -0.067 0.000 2.555 152 V HA 0.847 4.871 4.120 -0.160 0.000 0.302 152 V C 0.453 176.441 176.094 -0.176 0.000 1.038 152 V CA -1.713 60.528 62.300 -0.097 0.000 0.887 152 V CB 1.983 33.767 31.823 -0.065 0.000 0.991 152 V HN 0.683 nan 8.190 nan 0.000 0.434 153 L N 4.258 125.335 121.223 -0.243 0.000 2.477 153 L HA 0.426 4.670 4.340 -0.160 0.000 0.272 153 L C 0.182 176.957 176.870 -0.158 0.000 1.157 153 L CA 0.856 55.508 54.840 -0.313 0.000 0.889 153 L CB -0.267 41.415 42.059 -0.629 0.000 1.158 153 L HN 0.858 nan 8.230 nan 0.000 0.473 154 K N 3.075 123.293 120.400 -0.303 0.000 2.306 154 K HA 0.874 5.098 4.320 -0.160 0.000 0.236 154 K C -0.621 175.848 176.600 -0.220 0.000 1.013 154 K CA -0.820 55.248 56.287 -0.364 0.000 0.857 154 K CB 1.977 33.988 32.500 -0.815 0.000 1.214 154 K HN 0.747 nan 8.250 nan 0.000 0.449 155 G N 1.453 110.234 108.800 -0.032 0.000 2.668 155 G HA2 0.316 4.180 3.960 -0.160 0.000 0.284 155 G HA3 0.316 4.180 3.960 -0.160 0.000 0.284 155 G C -1.694 173.300 174.900 0.157 0.000 1.456 155 G CA -0.465 44.727 45.100 0.153 0.000 1.214 155 G HN 0.397 nan 8.290 nan 0.000 0.568 156 D N 0.447 120.981 120.400 0.224 0.000 2.350 156 D HA 0.647 5.190 4.640 -0.160 0.000 0.245 156 D C -0.751 175.597 176.300 0.079 0.000 1.036 156 D CA -0.394 53.704 54.000 0.162 0.000 0.848 156 D CB 2.803 43.718 40.800 0.192 0.000 1.307 156 D HN 0.383 nan 8.370 nan 0.000 0.469 157 V N 1.967 121.900 119.914 0.032 0.000 2.817 157 V HA 0.321 4.345 4.120 -0.160 0.000 0.303 157 V C -1.402 174.626 176.094 -0.110 0.000 1.151 157 V CA -0.756 61.508 62.300 -0.060 0.000 0.929 157 V CB 1.878 33.617 31.823 -0.140 0.000 1.030 157 V HN 0.487 nan 8.190 nan 0.000 0.427 158 N N 7.450 126.091 118.700 -0.100 0.000 2.406 158 N HA 0.465 5.109 4.740 -0.160 0.000 0.251 158 N C -0.458 174.964 175.510 -0.148 0.000 1.069 158 N CA -0.362 52.630 53.050 -0.097 0.000 0.947 158 N CB 0.717 39.169 38.487 -0.058 0.000 1.111 158 N HN 0.539 nan 8.380 nan 0.000 0.497 159 M N 2.084 121.565 119.600 -0.198 0.000 2.423 159 M HA 0.406 4.790 4.480 -0.160 0.000 0.335 159 M C -0.125 176.248 176.300 0.121 0.000 1.177 159 M CA -0.351 54.844 55.300 -0.174 0.000 1.038 159 M CB 1.639 33.844 32.600 -0.660 0.000 1.641 159 M HN 0.330 nan 8.290 nan 0.000 0.455 160 R N 1.789 122.442 120.500 0.254 0.000 2.476 160 R HA 0.592 4.836 4.340 -0.160 0.000 0.305 160 R C -1.395 175.111 176.300 0.343 0.000 0.965 160 R CA -0.971 55.285 56.100 0.259 0.000 0.867 160 R CB 1.944 32.295 30.300 0.084 0.000 1.176 160 R HN 0.371 nan 8.270 nan 0.000 0.447 161 L N 4.045 125.357 121.223 0.148 0.000 2.264 161 L HA 0.337 4.581 4.340 -0.160 0.000 0.289 161 L C -0.761 176.129 176.870 0.035 0.000 1.044 161 L CA -0.885 53.858 54.840 -0.161 0.000 0.807 161 L CB 1.269 43.084 42.059 -0.406 0.000 1.192 161 L HN 0.526 nan 8.230 nan 0.000 0.425 162 L N 5.722 126.926 121.223 -0.031 0.000 2.367 162 L HA 0.366 4.610 4.340 -0.160 0.000 0.275 162 L C -0.711 176.049 176.870 -0.184 0.000 1.129 162 L CA 0.387 55.094 54.840 -0.222 0.000 0.839 162 L CB 0.365 42.320 42.059 -0.173 0.000 1.133 162 L HN 0.510 nan 8.230 nan 0.000 0.453 163 L N 3.737 124.837 121.223 -0.206 0.000 2.352 163 L HA 0.435 4.679 4.340 -0.160 0.000 0.269 163 L C 0.372 177.166 176.870 -0.127 0.000 1.034 163 L CA -0.937 53.815 54.840 -0.147 0.000 0.806 163 L CB 1.006 42.991 42.059 -0.124 0.000 1.244 163 L HN 0.586 nan 8.230 nan 0.000 0.447 164 E N 0.848 120.986 120.200 -0.103 0.000 2.480 164 E HA 0.135 4.389 4.350 -0.160 0.000 0.258 164 E C 0.720 177.277 176.600 -0.072 0.000 0.984 164 E CA 1.070 57.424 56.400 -0.077 0.000 0.930 164 E CB 0.328 29.987 29.700 -0.069 0.000 0.936 164 E HN 0.854 nan 8.360 nan 0.000 0.466 165 G N 2.499 111.263 108.800 -0.060 0.000 2.159 165 G HA2 -0.242 3.622 3.960 -0.160 0.000 0.227 165 G HA3 -0.242 3.622 3.960 -0.160 0.000 0.227 165 G C 0.834 175.701 174.900 -0.055 0.000 0.986 165 G CA -0.034 45.037 45.100 -0.048 0.000 0.651 165 G HN 1.203 nan 8.290 nan 0.000 0.523 166 G N -1.379 107.370 108.800 -0.085 0.000 2.199 166 G HA2 0.195 4.059 3.960 -0.160 0.000 0.254 166 G HA3 0.195 4.059 3.960 -0.160 0.000 0.254 166 G C 1.460 176.267 174.900 -0.156 0.000 0.982 166 G CA 1.043 46.081 45.100 -0.103 0.000 0.632 166 G HN 2.102 nan 8.290 nan 0.000 0.529 167 G N -0.770 107.950 108.800 -0.133 0.000 2.599 167 G HA2 0.561 4.424 3.960 -0.160 0.000 0.264 167 G HA3 0.561 4.424 3.960 -0.160 0.000 0.264 167 G C -0.399 174.359 174.900 -0.237 0.000 1.200 167 G CA -0.340 44.703 45.100 -0.095 0.000 0.896 167 G HN 0.436 nan 8.290 nan 0.000 0.536 168 H N -1.145 117.967 119.070 0.070 0.000 2.679 168 H HA 0.331 4.789 4.556 -0.163 0.000 0.367 168 H C -1.621 173.818 175.328 0.185 0.000 1.162 168 H CA -0.303 55.807 56.048 0.103 0.000 1.181 168 H CB 2.485 32.297 29.762 0.083 0.000 1.693 168 H HN 0.460 nan 8.280 nan 0.000 0.538 169 Y N 2.513 122.913 120.300 0.167 0.000 2.332 169 Y HA 0.313 4.767 4.550 -0.161 0.000 0.326 169 Y C -0.559 175.474 175.900 0.223 0.000 0.978 169 Y CA -0.865 57.330 58.100 0.158 0.000 1.205 169 Y CB 0.645 39.165 38.460 0.100 0.000 1.131 169 Y HN 0.522 nan 8.280 nan 0.000 0.462 170 R N 3.766 124.267 120.500 0.002 0.000 2.543 170 R HA 0.718 4.962 4.340 -0.160 0.000 0.268 170 R C -1.179 175.043 176.300 -0.131 0.000 1.067 170 R CA -0.663 55.428 56.100 -0.015 0.000 1.142 170 R CB 1.277 31.584 30.300 0.012 0.000 1.110 170 R HN 0.719 nan 8.270 nan 0.000 0.549 171 C N 0.943 120.201 119.300 -0.069 0.000 2.891 171 C HA 0.286 4.650 4.460 -0.160 0.000 0.342 171 C C -1.691 173.272 174.990 -0.044 0.000 1.126 171 C CA -0.743 58.167 59.018 -0.180 0.000 1.322 171 C CB 1.569 29.130 27.740 -0.298 0.000 1.763 171 C HN 0.747 nan 8.230 nan 0.000 0.491 172 D N 4.084 124.466 120.400 -0.030 0.000 2.373 172 D HA 0.396 4.939 4.640 -0.160 0.000 0.227 172 D C -0.753 175.635 176.300 0.147 0.000 1.091 172 D CA 0.106 54.128 54.000 0.037 0.000 0.840 172 D CB 0.791 41.585 40.800 -0.009 0.000 1.060 172 D HN 0.337 nan 8.370 nan 0.000 0.502 173 F N 2.271 122.121 119.950 -0.167 0.000 2.405 173 F HA 0.300 4.683 4.527 -0.240 0.000 0.355 173 F C 0.950 176.682 175.800 -0.114 0.000 1.121 173 F CA -0.623 57.275 58.000 -0.170 0.000 1.112 173 F CB 1.036 39.904 39.000 -0.220 0.000 1.126 173 F HN -0.136 nan 8.300 nan 0.000 0.481 174 K N 2.788 123.186 120.400 -0.002 0.000 2.376 174 K HA 0.650 4.874 4.320 -0.160 0.000 0.257 174 K C -0.853 175.695 176.600 -0.086 0.000 0.939 174 K CA -0.737 55.543 56.287 -0.012 0.000 0.809 174 K CB 2.258 34.748 32.500 -0.015 0.000 1.121 174 K HN 0.460 nan 8.250 nan 0.000 0.425 175 T N 1.248 115.736 114.554 -0.110 0.000 2.893 175 T HA 0.342 4.596 4.350 -0.160 0.000 0.293 175 T C -0.605 173.898 174.700 -0.328 0.000 1.027 175 T CA -0.550 61.392 62.100 -0.264 0.000 0.988 175 T CB 1.873 70.475 68.868 -0.443 0.000 1.043 175 T HN 0.358 nan 8.240 nan 0.000 0.461 176 T N 2.820 117.176 114.554 -0.331 0.000 2.829 176 T HA 0.586 4.840 4.350 -0.160 0.000 0.280 176 T C -1.346 173.204 174.700 -0.251 0.000 0.999 176 T CA -0.451 61.512 62.100 -0.227 0.000 0.983 176 T CB 0.451 69.258 68.868 -0.101 0.000 0.968 176 T HN 0.435 nan 8.240 nan 0.000 0.446 177 Y N 1.865 122.212 120.300 0.078 0.000 2.331 177 Y HA 0.636 5.062 4.550 -0.207 0.000 0.334 177 Y C 0.141 176.107 175.900 0.109 0.000 0.960 177 Y CA -1.100 57.136 58.100 0.227 0.000 1.130 177 Y CB 1.688 40.353 38.460 0.341 0.000 1.164 177 Y HN 0.326 nan 8.280 nan 0.000 0.458 178 K N 2.354 122.872 120.400 0.196 0.000 2.545 178 K HA 0.766 4.990 4.320 -0.160 0.000 0.252 178 K C -0.870 175.754 176.600 0.040 0.000 0.948 178 K CA -0.454 55.844 56.287 0.019 0.000 0.827 178 K CB 1.180 33.539 32.500 -0.235 0.000 1.128 178 K HN 0.720 nan 8.250 nan 0.000 0.429 179 A N 3.794 126.701 122.820 0.145 0.000 2.531 179 A HA 0.096 4.320 4.320 -0.160 0.000 0.236 179 A C 1.006 178.618 177.584 0.046 0.000 1.062 179 A CA 0.215 52.234 52.037 -0.029 0.000 0.760 179 A CB 0.263 19.077 19.000 -0.309 0.000 0.995 179 A HN 0.966 nan 8.150 nan 0.000 0.501 180 K N 0.889 121.323 120.400 0.056 0.000 2.002 180 K HA -0.118 4.105 4.320 -0.160 0.000 0.209 180 K C 0.863 177.478 176.600 0.025 0.000 1.048 180 K CA 1.719 58.053 56.287 0.077 0.000 0.930 180 K CB -0.043 32.484 32.500 0.046 0.000 0.714 180 K HN 0.677 nan 8.250 nan 0.000 0.438 181 K N 1.741 122.125 120.400 -0.028 0.000 2.265 181 K HA 0.034 4.258 4.320 -0.160 0.000 0.267 181 K C -1.162 175.405 176.600 -0.056 0.000 0.994 181 K CA -0.280 55.988 56.287 -0.031 0.000 0.860 181 K CB 1.391 33.870 32.500 -0.035 0.000 1.099 181 K HN 0.039 nan 8.250 nan 0.000 0.448 182 E N 2.431 122.616 120.200 -0.025 0.000 2.975 182 E HA -0.114 4.140 4.350 -0.160 0.000 0.269 182 E C -1.274 175.287 176.600 -0.065 0.000 0.905 182 E CA 0.386 56.772 56.400 -0.023 0.000 0.967 182 E CB 0.442 30.140 29.700 -0.002 0.000 0.925 182 E HN 0.255 nan 8.360 nan 0.000 0.507 183 V N 5.582 125.452 119.914 -0.074 0.000 2.760 183 V HA 0.304 4.328 4.120 -0.160 0.000 0.309 183 V C 0.045 176.148 176.094 0.015 0.000 1.077 183 V CA -0.814 61.410 62.300 -0.127 0.000 0.910 183 V CB 1.941 33.505 31.823 -0.431 0.000 1.008 183 V HN 0.721 nan 8.190 nan 0.000 0.424 184 R N 2.579 123.081 120.500 0.002 0.000 2.538 184 R HA 0.238 4.482 4.340 -0.160 0.000 0.282 184 R C -0.536 175.822 176.300 0.097 0.000 1.009 184 R CA -0.063 56.058 56.100 0.034 0.000 1.063 184 R CB 0.232 30.534 30.300 0.002 0.000 0.945 184 R HN 0.504 nan 8.270 nan 0.000 0.414 185 L N 6.163 127.421 121.223 0.059 0.000 2.426 185 L HA 0.210 4.454 4.340 -0.160 0.000 0.271 185 L C -1.592 175.261 176.870 -0.028 0.000 1.169 185 L CA -1.532 53.299 54.840 -0.015 0.000 0.836 185 L CB 0.430 42.440 42.059 -0.082 0.000 1.112 185 L HN 0.488 nan 8.230 nan 0.000 0.465 186 P HA 0.209 nan 4.420 nan 0.000 0.278 186 P C -1.190 176.128 177.300 0.029 0.000 1.266 186 P CA -0.682 62.406 63.100 -0.019 0.000 0.807 186 P CB 0.699 32.391 31.700 -0.014 0.000 1.094 187 D N -0.735 119.699 120.400 0.056 0.000 2.358 187 D HA 0.274 4.818 4.640 -0.160 0.000 0.244 187 D C 0.303 176.735 176.300 0.219 0.000 1.163 187 D CA 0.054 54.110 54.000 0.094 0.000 0.945 187 D CB 0.506 41.345 40.800 0.065 0.000 1.152 187 D HN 0.419 nan 8.370 nan 0.000 0.451 188 A N 1.641 124.564 122.820 0.172 0.000 2.565 188 A HA 0.228 4.452 4.320 -0.160 0.000 0.237 188 A C 0.351 178.101 177.584 0.277 0.000 1.053 188 A CA 0.525 52.672 52.037 0.184 0.000 0.755 188 A CB -0.156 18.912 19.000 0.114 0.000 0.980 188 A HN 0.803 nan 8.150 nan 0.000 0.506 189 H N -0.219 118.890 119.070 0.065 0.000 3.001 189 H HA 0.659 5.119 4.556 -0.160 0.000 0.266 189 H C -1.374 173.972 175.328 0.030 0.000 1.532 189 H CA -1.017 55.055 56.048 0.041 0.000 1.187 189 H CB 0.555 30.346 29.762 0.049 0.000 1.881 189 H HN 0.552 nan 8.280 nan 0.000 0.643 190 K N 0.322 120.740 120.400 0.029 0.000 2.435 190 K HA 0.658 4.882 4.320 -0.160 0.000 0.251 190 K C -0.928 175.623 176.600 -0.082 0.000 0.954 190 K CA -0.741 55.508 56.287 -0.062 0.000 0.820 190 K CB 2.763 35.244 32.500 -0.031 0.000 1.292 190 K HN 0.397 nan 8.250 nan 0.000 0.436 191 I N 1.990 122.470 120.570 -0.150 0.000 2.468 191 I HA 0.190 4.264 4.170 -0.160 0.000 0.285 191 I C -1.069 174.825 176.117 -0.371 0.000 1.039 191 I CA -0.915 60.210 61.300 -0.292 0.000 1.074 191 I CB 1.913 39.694 38.000 -0.364 0.000 1.228 191 I HN 0.409 nan 8.210 nan 0.000 0.436 192 D N 5.190 125.396 120.400 -0.324 0.000 2.312 192 D HA 0.311 4.855 4.640 -0.160 0.000 0.252 192 D C -0.555 175.545 176.300 -0.334 0.000 1.150 192 D CA 0.142 54.000 54.000 -0.236 0.000 0.870 192 D CB 0.799 41.522 40.800 -0.128 0.000 1.153 192 D HN 0.436 nan 8.370 nan 0.000 0.457 193 H N 1.052 120.079 119.070 -0.072 0.000 2.529 193 H HA 0.508 4.999 4.556 -0.108 0.000 0.348 193 H C -0.136 175.168 175.328 -0.040 0.000 1.079 193 H CA -0.702 55.299 56.048 -0.078 0.000 1.198 193 H CB 1.571 31.263 29.762 -0.116 0.000 1.521 193 H HN 0.020 nan 8.280 nan 0.000 0.514 194 R N 2.705 123.262 120.500 0.095 0.000 2.534 194 R HA 0.555 4.799 4.340 -0.160 0.000 0.301 194 R C -1.192 175.160 176.300 0.086 0.000 0.961 194 R CA -0.765 55.396 56.100 0.102 0.000 0.871 194 R CB 2.318 32.683 30.300 0.108 0.000 1.170 194 R HN 0.513 nan 8.270 nan 0.000 0.446 195 I N 1.013 121.666 120.570 0.138 0.000 2.647 195 I HA 0.396 4.470 4.170 -0.160 0.000 0.295 195 I C -1.404 174.858 176.117 0.242 0.000 1.078 195 I CA -0.414 60.977 61.300 0.153 0.000 1.048 195 I CB 2.140 40.221 38.000 0.136 0.000 1.239 195 I HN 0.709 nan 8.210 nan 0.000 0.421 196 E N 6.863 127.221 120.200 0.264 0.000 2.335 196 E HA 0.386 4.640 4.350 -0.160 0.000 0.280 196 E C -1.616 175.133 176.600 0.249 0.000 0.918 196 E CA -0.663 55.895 56.400 0.262 0.000 0.765 196 E CB 1.920 31.772 29.700 0.254 0.000 1.218 196 E HN 0.581 nan 8.360 nan 0.000 0.425 197 I N 6.465 127.168 120.570 0.223 0.000 2.347 197 I HA 0.045 4.119 4.170 -0.160 0.000 0.294 197 I C 1.154 177.350 176.117 0.131 0.000 1.090 197 I CA 0.055 61.468 61.300 0.188 0.000 1.314 197 I CB 0.498 38.627 38.000 0.214 0.000 1.423 197 I HN 0.652 nan 8.210 nan 0.000 0.503 198 L N 5.698 126.975 121.223 0.090 0.000 2.240 198 L HA 0.058 4.302 4.340 -0.160 0.000 0.211 198 L C 0.946 177.799 176.870 -0.027 0.000 1.106 198 L CA 1.027 55.882 54.840 0.025 0.000 0.793 198 L CB -0.281 41.776 42.059 -0.005 0.000 0.927 198 L HN 0.546 nan 8.230 nan 0.000 0.446 199 K N -0.299 120.077 120.400 -0.039 0.000 2.578 199 K HA 0.303 4.527 4.320 -0.160 0.000 0.269 199 K C -1.608 174.904 176.600 -0.146 0.000 0.941 199 K CA -0.676 55.527 56.287 -0.140 0.000 0.847 199 K CB 1.555 33.980 32.500 -0.125 0.000 1.397 199 K HN 0.109 nan 8.250 nan 0.000 0.422 200 H N 0.906 119.811 119.070 -0.275 0.000 3.079 200 H HA 0.249 4.709 4.556 -0.160 0.000 0.356 200 H C -1.356 173.741 175.328 -0.384 0.000 1.221 200 H CA -0.877 54.914 56.048 -0.429 0.000 1.185 200 H CB 1.550 30.826 29.762 -0.811 0.000 1.882 200 H HN 0.726 nan 8.280 nan 0.000 0.543 201 D N 1.303 121.580 120.400 -0.206 0.000 2.425 201 D HA 0.003 4.547 4.640 -0.160 0.000 0.274 201 D C 1.342 177.591 176.300 -0.085 0.000 1.242 201 D CA -0.611 53.294 54.000 -0.158 0.000 1.060 201 D CB 1.180 41.919 40.800 -0.102 0.000 1.112 201 D HN 0.698 nan 8.370 nan 0.000 0.561 202 K N -0.923 119.445 120.400 -0.053 0.000 2.097 202 K HA -0.122 4.102 4.320 -0.160 0.000 0.205 202 K C 0.288 176.912 176.600 0.041 0.000 1.050 202 K CA 1.197 57.483 56.287 -0.003 0.000 0.938 202 K CB -0.008 32.487 32.500 -0.008 0.000 0.718 202 K HN 0.260 nan 8.250 nan 0.000 0.442 203 D N -0.683 119.740 120.400 0.038 0.000 2.395 203 D HA 0.056 4.600 4.640 -0.160 0.000 0.213 203 D C -0.592 175.838 176.300 0.216 0.000 1.110 203 D CA -0.125 53.941 54.000 0.110 0.000 0.835 203 D CB 0.271 41.096 40.800 0.041 0.000 0.965 203 D HN 0.235 nan 8.370 nan 0.000 0.505 204 Y N -0.123 120.114 120.300 -0.105 0.000 4.490 204 Y HA -0.296 4.156 4.550 -0.164 0.000 0.233 204 Y C 1.446 177.282 175.900 -0.106 0.000 1.101 204 Y CA 0.074 58.046 58.100 -0.214 0.000 2.010 204 Y CB -2.210 36.055 38.460 -0.324 0.000 1.622 204 Y HN 0.056 nan 8.280 nan 0.000 0.675 205 N N 0.768 119.498 118.700 0.049 0.000 2.223 205 N HA -0.080 4.564 4.740 -0.160 0.000 0.185 205 N C 0.269 175.798 175.510 0.031 0.000 1.016 205 N CA 1.556 54.642 53.050 0.061 0.000 0.863 205 N CB 0.056 38.567 38.487 0.039 0.000 0.983 205 N HN 0.475 nan 8.380 nan 0.000 0.429 206 K N 0.357 120.736 120.400 -0.035 0.000 2.463 206 K HA 0.516 4.740 4.320 -0.160 0.000 0.255 206 K C -1.316 175.212 176.600 -0.120 0.000 0.942 206 K CA -0.427 55.825 56.287 -0.057 0.000 0.814 206 K CB 2.983 35.451 32.500 -0.054 0.000 1.122 206 K HN -0.289 nan 8.250 nan 0.000 0.425 207 V N 2.801 122.640 119.914 -0.125 0.000 2.686 207 V HA 0.345 4.369 4.120 -0.160 0.000 0.306 207 V C -0.760 175.281 176.094 -0.089 0.000 1.065 207 V CA -0.945 61.256 62.300 -0.164 0.000 0.894 207 V CB 2.101 33.718 31.823 -0.344 0.000 1.004 207 V HN 0.631 nan 8.190 nan 0.000 0.424 208 K N 3.636 124.003 120.400 -0.056 0.000 2.206 208 K HA 0.776 5.000 4.320 -0.160 0.000 0.264 208 K C -1.716 174.909 176.600 0.042 0.000 0.967 208 K CA -0.645 55.633 56.287 -0.015 0.000 0.844 208 K CB 1.682 34.168 32.500 -0.024 0.000 1.099 208 K HN 0.505 nan 8.250 nan 0.000 0.441 209 L N 4.953 126.225 121.223 0.081 0.000 2.408 209 L HA 0.462 4.705 4.340 -0.160 0.000 0.268 209 L C -1.982 175.005 176.870 0.196 0.000 0.986 209 L CA -0.630 54.302 54.840 0.153 0.000 0.820 209 L CB 1.529 43.690 42.059 0.170 0.000 1.303 209 L HN 0.672 nan 8.230 nan 0.000 0.411 210 Y N 3.751 124.094 120.300 0.071 0.000 2.425 210 Y HA 0.679 5.144 4.550 -0.141 0.000 0.344 210 Y C -1.015 174.925 175.900 0.065 0.000 0.969 210 Y CA -0.427 57.700 58.100 0.045 0.000 1.052 210 Y CB 1.531 40.012 38.460 0.036 0.000 1.215 210 Y HN 0.754 nan 8.280 nan 0.000 0.451 211 E N 4.547 124.350 120.200 -0.662 0.000 2.317 211 E HA 0.309 4.563 4.350 -0.160 0.000 0.270 211 E C -1.920 174.215 176.600 -0.776 0.000 0.885 211 E CA -0.838 55.239 56.400 -0.539 0.000 0.760 211 E CB 1.831 31.414 29.700 -0.196 0.000 1.227 211 E HN 0.741 nan 8.360 nan 0.000 0.434 212 N N 1.919 120.372 118.700 -0.411 0.000 2.500 212 N HA 0.468 5.111 4.740 -0.160 0.000 0.291 212 N C -2.136 173.314 175.510 -0.100 0.000 1.092 212 N CA -0.182 52.731 53.050 -0.228 0.000 0.890 212 N CB 1.762 40.185 38.487 -0.105 0.000 1.466 212 N HN 0.507 nan 8.380 nan 0.000 0.507 213 A N 2.743 125.508 122.820 -0.093 0.000 2.398 213 A HA 0.710 4.933 4.320 -0.160 0.000 0.301 213 A C -1.243 176.237 177.584 -0.173 0.000 1.041 213 A CA -0.491 51.444 52.037 -0.171 0.000 0.711 213 A CB 1.423 20.322 19.000 -0.170 0.000 1.240 213 A HN 0.286 nan 8.150 nan 0.000 0.420 214 V N 1.748 121.523 119.914 -0.232 0.000 2.577 214 V HA 0.674 4.698 4.120 -0.160 0.000 0.303 214 V C 0.499 176.422 176.094 -0.285 0.000 1.042 214 V CA -0.378 61.799 62.300 -0.206 0.000 0.872 214 V CB 1.573 33.323 31.823 -0.122 0.000 0.998 214 V HN 1.336 nan 8.190 nan 0.000 0.423 215 A N 5.453 128.029 122.820 -0.407 0.000 2.340 215 A HA 0.872 5.096 4.320 -0.160 0.000 0.268 215 A C 0.004 177.452 177.584 -0.226 0.000 1.100 215 A CA -0.191 51.584 52.037 -0.435 0.000 0.803 215 A CB 0.736 19.082 19.000 -1.089 0.000 1.043 215 A HN 0.871 nan 8.150 nan 0.000 0.488 216 R N 0.000 120.443 120.500 -0.095 0.000 2.786 216 R HA 0.000 4.244 4.340 -0.160 0.000 0.208 216 R CA 0.000 56.075 56.100 -0.041 0.000 0.921 216 R CB 0.000 30.276 30.300 -0.040 0.000 0.687 216 R HN 0.000 nan 8.270 nan 0.000 0.535