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 3lyc_1_C DATA FIRST_RESID 0 DATA SEQUENCE GXXXXXXXXX XXXXXXXXXX XXXXXXXGDG NITTENIPVS EYDCLELEGG DATA SEQUENCE GXVVNYTQSD APEGLEIKTD RNIFEKYEFN VENHKLKIRP KKEFRKHTNF DATA SEQUENCE RPTEFXVTAN SRNLKKLAAA GSTHVNINSP LQAEEFEAGL AGSGIIQFHD DATA SEQUENCE TASFTNLKIE IAGSGDFVGH KVYCEELNGD XAGSNTIVLG GTVGIAEFSI DATA SEQUENCE AGSGTVRAFD CTXDELECKI AGSGDIEAFV VNKIKAEIAG SGSVKYKGDP DATA SEQUENCE QDIQKKVXGS GKIEKVE 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.970 174.900 0.117 0.000 0.946 0 G CA 0.000 45.178 45.100 0.131 0.000 0.502 28 D N 0.078 120.498 120.400 0.035 0.000 2.349 28 D HA 0.229 4.869 4.640 0.000 0.000 0.224 28 D C 1.792 178.100 176.300 0.012 0.000 1.029 28 D CA 0.822 54.835 54.000 0.021 0.000 0.879 28 D CB -0.079 40.728 40.800 0.011 0.000 0.906 28 D HN 1.786 nan 8.370 nan 0.000 0.528 29 G N 1.018 109.826 108.800 0.013 0.000 2.189 29 G HA2 -0.385 3.575 3.960 0.000 0.000 0.267 29 G HA3 -0.385 3.575 3.960 0.000 0.000 0.267 29 G C 0.445 175.338 174.900 -0.012 0.000 0.975 29 G CA 0.292 45.394 45.100 0.004 0.000 0.644 29 G HN 0.569 nan 8.290 nan 0.000 0.537 30 N N 0.735 119.424 118.700 -0.017 0.000 3.050 30 N HA 0.343 5.083 4.740 0.000 0.000 0.289 30 N C 0.388 175.864 175.510 -0.056 0.000 1.209 30 N CA -0.502 52.529 53.050 -0.032 0.000 1.154 30 N CB -0.472 37.998 38.487 -0.028 0.000 1.444 30 N HN 0.274 nan 8.380 nan 0.000 0.529 31 I N 0.821 121.355 120.570 -0.060 0.000 2.668 31 I HA 0.018 4.188 4.170 0.000 0.000 0.285 31 I C 1.138 177.183 176.117 -0.119 0.000 1.168 31 I CA 0.579 61.826 61.300 -0.088 0.000 1.424 31 I CB 0.661 38.618 38.000 -0.071 0.000 1.377 31 I HN 0.237 nan 8.210 nan 0.000 0.560 32 T N 4.507 118.956 114.554 -0.176 0.000 2.906 32 T HA 0.631 4.981 4.350 0.000 0.000 0.295 32 T C -0.628 173.906 174.700 -0.276 0.000 1.075 32 T CA -0.505 61.459 62.100 -0.226 0.000 1.005 32 T CB 1.043 69.736 68.868 -0.291 0.000 1.136 32 T HN 0.551 nan 8.240 nan 0.000 0.498 33 T N 4.204 118.605 114.554 -0.255 0.000 2.791 33 T HA 0.522 4.872 4.350 0.000 0.000 0.288 33 T C -1.085 173.446 174.700 -0.281 0.000 0.999 33 T CA -0.743 61.211 62.100 -0.243 0.000 0.952 33 T CB 0.971 69.746 68.868 -0.156 0.000 0.938 33 T HN 0.504 nan 8.240 nan 0.000 0.444 34 E N 2.935 122.926 120.200 -0.347 0.000 2.210 34 E HA 0.341 4.691 4.350 0.000 0.000 0.266 34 E C -0.767 175.717 176.600 -0.193 0.000 0.883 34 E CA -0.963 55.239 56.400 -0.331 0.000 0.761 34 E CB 1.620 30.951 29.700 -0.614 0.000 1.156 34 E HN 0.402 nan 8.360 nan 0.000 0.412 35 N N 2.353 120.980 118.700 -0.122 0.000 2.419 35 N HA 0.241 4.981 4.740 0.000 0.000 0.264 35 N C -0.398 175.081 175.510 -0.051 0.000 1.031 35 N CA -0.320 52.685 53.050 -0.074 0.000 0.951 35 N CB 0.723 39.181 38.487 -0.048 0.000 1.101 35 N HN 0.311 nan 8.380 nan 0.000 0.488 36 I N 3.344 123.879 120.570 -0.058 0.000 2.315 36 I HA 0.323 4.493 4.170 0.000 0.000 0.291 36 I C -2.067 174.061 176.117 0.017 0.000 1.006 36 I CA -2.857 58.420 61.300 -0.038 0.000 1.265 36 I CB 0.720 38.645 38.000 -0.126 0.000 1.387 36 I HN 0.177 nan 8.210 nan 0.000 0.475 37 P HA 0.176 nan 4.420 nan 0.000 0.271 37 P C -0.594 176.751 177.300 0.074 0.000 1.233 37 P CA 0.042 63.173 63.100 0.053 0.000 0.764 37 P CB 0.611 32.341 31.700 0.051 0.000 0.825 38 V N 0.713 120.681 119.914 0.091 0.000 2.841 38 V HA 0.789 4.909 4.120 0.000 0.000 0.310 38 V C 0.030 176.201 176.094 0.128 0.000 1.090 38 V CA -0.880 61.495 62.300 0.125 0.000 0.930 38 V CB 1.811 33.741 31.823 0.178 0.000 1.014 38 V HN 0.532 nan 8.190 nan 0.000 0.425 39 S N 1.643 117.417 115.700 0.124 0.000 2.690 39 S HA 0.532 5.002 4.470 0.000 0.000 0.285 39 S C 0.111 174.754 174.600 0.071 0.000 1.135 39 S CA -0.419 57.827 58.200 0.076 0.000 1.020 39 S CB 0.906 64.137 63.200 0.052 0.000 1.159 39 S HN 1.112 nan 8.310 nan 0.000 0.534 40 E N 0.486 120.639 120.200 -0.080 0.000 2.529 40 E HA 0.175 4.525 4.350 0.000 0.000 0.259 40 E C -1.225 175.193 176.600 -0.303 0.000 0.966 40 E CA 0.032 56.276 56.400 -0.259 0.000 0.937 40 E CB 0.043 29.506 29.700 -0.394 0.000 0.923 40 E HN 0.611 nan 8.360 nan 0.000 0.468 41 Y N 1.461 121.637 120.300 -0.206 0.000 2.552 41 Y HA 0.370 4.920 4.550 0.000 0.000 0.337 41 Y C -0.983 174.940 175.900 0.038 0.000 1.094 41 Y CA -1.204 56.851 58.100 -0.075 0.000 1.028 41 Y CB 1.221 39.691 38.460 0.017 0.000 1.321 41 Y HN 0.366 nan 8.280 nan 0.000 0.456 42 D N -0.013 120.536 120.400 0.248 0.000 2.556 42 D HA 0.265 4.905 4.640 0.000 0.000 0.237 42 D C -0.807 175.591 176.300 0.164 0.000 1.296 42 D CA -0.026 54.077 54.000 0.172 0.000 0.807 42 D CB -0.174 40.712 40.800 0.142 0.000 1.084 42 D HN 0.481 nan 8.370 nan 0.000 0.510 43 C N 0.847 120.283 119.300 0.228 0.000 2.482 43 C HA 0.672 5.132 4.460 0.000 0.000 0.317 43 C C -1.059 173.990 174.990 0.098 0.000 1.197 43 C CA -0.942 58.134 59.018 0.096 0.000 1.432 43 C CB 1.039 28.811 27.740 0.054 0.000 2.062 43 C HN 0.393 nan 8.230 nan 0.000 0.471 44 L N 3.850 125.090 121.223 0.029 0.000 2.342 44 L HA 0.562 4.902 4.340 0.000 0.000 0.276 44 L C -0.461 176.407 176.870 -0.004 0.000 0.997 44 L CA 0.287 55.127 54.840 0.001 0.000 0.838 44 L CB 0.785 42.862 42.059 0.030 0.000 1.224 44 L HN 0.705 nan 8.230 nan 0.000 0.416 45 E N 5.703 125.899 120.200 -0.006 0.000 2.158 45 E HA 0.614 4.964 4.350 0.000 0.000 0.271 45 E C -1.320 175.291 176.600 0.019 0.000 0.911 45 E CA -0.576 55.824 56.400 0.001 0.000 0.767 45 E CB 2.111 31.806 29.700 -0.009 0.000 1.120 45 E HN 0.494 nan 8.360 nan 0.000 0.405 46 L N 2.057 123.294 121.223 0.023 0.000 2.341 46 L HA 0.554 4.894 4.340 0.000 0.000 0.267 46 L C -0.410 176.470 176.870 0.017 0.000 1.009 46 L CA -0.669 54.192 54.840 0.035 0.000 0.819 46 L CB 2.062 44.142 42.059 0.034 0.000 1.323 46 L HN 0.527 nan 8.230 nan 0.000 0.425 47 E N 1.095 121.316 120.200 0.034 0.000 2.334 47 E HA 0.644 4.994 4.350 0.000 0.000 0.280 47 E C -0.982 175.646 176.600 0.047 0.000 0.899 47 E CA -0.323 56.085 56.400 0.012 0.000 0.813 47 E CB 1.773 31.465 29.700 -0.013 0.000 1.318 47 E HN 0.782 nan 8.360 nan 0.000 0.399 48 G N 1.719 110.500 108.800 -0.031 0.000 2.321 48 G HA2 0.520 4.480 3.960 0.000 0.000 0.296 48 G HA3 0.520 4.480 3.960 0.000 0.000 0.296 48 G C -1.076 173.756 174.900 -0.113 0.000 1.287 48 G CA -0.255 44.810 45.100 -0.059 0.000 0.846 48 G HN 0.560 nan 8.290 nan 0.000 0.508 49 G N -1.400 107.328 108.800 -0.120 0.000 2.542 49 G HA2 0.874 4.834 3.960 0.000 0.000 0.311 49 G HA3 0.874 4.834 3.960 0.000 0.000 0.311 49 G C 0.489 175.367 174.900 -0.037 0.000 1.298 49 G CA 0.782 45.837 45.100 -0.076 0.000 0.973 49 G HN 2.303 nan 8.290 nan 0.000 0.487 53 V N 4.750 124.775 119.914 0.185 0.000 2.448 53 V HA 0.600 4.720 4.120 0.000 0.000 0.295 53 V C -0.352 175.874 176.094 0.220 0.000 1.025 53 V CA -0.661 61.759 62.300 0.199 0.000 0.859 53 V CB 2.169 34.113 31.823 0.201 0.000 0.988 53 V HN 0.853 nan 8.190 nan 0.000 0.431 54 N N 3.962 122.782 118.700 0.199 0.000 2.518 54 N HA 0.348 5.088 4.740 0.000 0.000 0.254 54 N C -1.301 174.342 175.510 0.221 0.000 0.979 54 N CA -0.298 52.863 53.050 0.184 0.000 0.930 54 N CB 2.025 40.572 38.487 0.100 0.000 1.152 54 N HN 0.760 nan 8.380 nan 0.000 0.505 55 Y N 1.603 121.997 120.300 0.157 0.000 2.446 55 Y HA 0.563 5.114 4.550 0.000 0.000 0.338 55 Y C -0.200 175.779 175.900 0.131 0.000 1.055 55 Y CA -0.479 57.718 58.100 0.162 0.000 1.101 55 Y CB 1.405 39.989 38.460 0.207 0.000 1.221 55 Y HN 0.433 nan 8.280 nan 0.000 0.460 56 T N 2.807 116.814 114.554 -0.912 0.000 2.909 56 T HA 0.329 4.679 4.350 0.000 0.000 0.299 56 T C -1.356 172.848 174.700 -0.827 0.000 1.073 56 T CA -1.063 60.694 62.100 -0.572 0.000 0.999 56 T CB 1.768 70.483 68.868 -0.255 0.000 1.098 56 T HN 0.761 nan 8.240 nan 0.000 0.477 57 Q N 1.705 121.351 119.800 -0.256 0.000 2.314 57 Q HA 0.622 4.962 4.340 0.000 0.000 0.259 57 Q C -0.825 175.133 176.000 -0.070 0.000 0.951 57 Q CA -0.514 55.252 55.803 -0.062 0.000 0.909 57 Q CB 0.912 29.738 28.738 0.147 0.000 1.236 57 Q HN 1.002 nan 8.270 nan 0.000 0.444 58 S N 1.677 117.333 115.700 -0.073 0.000 2.596 58 S HA 0.218 4.688 4.470 0.000 0.000 0.270 58 S C -0.474 174.099 174.600 -0.044 0.000 1.155 58 S CA -0.710 57.456 58.200 -0.056 0.000 0.827 58 S CB 1.036 64.194 63.200 -0.070 0.000 1.130 58 S HN 0.750 nan 8.310 nan 0.000 0.467 59 D N 0.452 120.832 120.400 -0.034 0.000 2.344 59 D HA 0.356 4.997 4.640 0.000 0.000 0.242 59 D C 0.677 176.959 176.300 -0.030 0.000 1.159 59 D CA -0.083 53.901 54.000 -0.027 0.000 0.859 59 D CB -0.470 40.318 40.800 -0.019 0.000 0.925 59 D HN 0.753 nan 8.370 nan 0.000 0.510 60 A N 0.746 123.543 122.820 -0.038 0.000 2.252 60 A HA 0.588 4.908 4.320 0.000 0.000 0.305 60 A C -2.405 175.158 177.584 -0.036 0.000 1.097 60 A CA -1.438 50.579 52.037 -0.033 0.000 0.849 60 A CB 0.070 19.049 19.000 -0.035 0.000 1.142 60 A HN 0.017 nan 8.150 nan 0.000 0.499 61 P HA 0.253 nan 4.420 nan 0.000 0.268 61 P C -0.631 176.658 177.300 -0.019 0.000 1.205 61 P CA 0.008 63.096 63.100 -0.021 0.000 0.771 61 P CB 0.283 31.979 31.700 -0.006 0.000 0.858 62 E N 0.836 121.019 120.200 -0.027 0.000 2.568 62 E HA 0.333 4.683 4.350 0.000 0.000 0.262 62 E C 0.779 177.432 176.600 0.090 0.000 0.961 62 E CA 1.144 57.547 56.400 0.004 0.000 0.945 62 E CB -0.086 29.616 29.700 0.004 0.000 0.924 62 E HN 0.554 nan 8.360 nan 0.000 0.467 63 G N 1.351 110.232 108.800 0.135 0.000 2.612 63 G HA2 0.614 4.574 3.960 0.000 0.000 0.298 63 G HA3 0.614 4.574 3.960 0.000 0.000 0.298 63 G C -1.831 173.166 174.900 0.160 0.000 1.336 63 G CA -0.631 44.538 45.100 0.115 0.000 0.953 63 G HN 0.337 nan 8.290 nan 0.000 0.482 64 L N 0.229 121.511 121.223 0.099 0.000 2.505 64 L HA 0.701 5.041 4.340 0.000 0.000 0.266 64 L C -0.900 175.972 176.870 0.004 0.000 0.954 64 L CA -0.638 54.246 54.840 0.073 0.000 0.852 64 L CB 2.196 44.293 42.059 0.063 0.000 1.282 64 L HN 0.643 nan 8.230 nan 0.000 0.403 65 E N 5.062 125.262 120.200 -0.001 0.000 2.234 65 E HA 0.556 4.906 4.350 0.000 0.000 0.266 65 E C -1.544 175.022 176.600 -0.057 0.000 0.877 65 E CA -0.752 55.619 56.400 -0.049 0.000 0.758 65 E CB 1.562 31.240 29.700 -0.037 0.000 1.170 65 E HN 0.541 nan 8.360 nan 0.000 0.415 66 I N 3.997 124.489 120.570 -0.130 0.000 2.406 66 I HA 0.322 4.492 4.170 0.000 0.000 0.290 66 I C -0.334 175.659 176.117 -0.206 0.000 0.999 66 I CA -0.610 60.610 61.300 -0.134 0.000 1.124 66 I CB 1.454 39.355 38.000 -0.166 0.000 1.289 66 I HN 0.506 nan 8.210 nan 0.000 0.441 67 K N 4.594 124.882 120.400 -0.187 0.000 2.507 67 K HA 0.605 4.925 4.320 0.000 0.000 0.253 67 K C -0.859 175.579 176.600 -0.270 0.000 0.969 67 K CA -0.078 56.085 56.287 -0.206 0.000 0.908 67 K CB 1.470 33.900 32.500 -0.118 0.000 1.127 67 K HN 0.806 nan 8.250 nan 0.000 0.437 68 T N 1.211 115.569 114.554 -0.328 0.000 2.693 68 T HA 0.162 4.512 4.350 0.000 0.000 0.304 68 T C -1.570 173.007 174.700 -0.204 0.000 1.471 68 T CA -0.739 61.154 62.100 -0.346 0.000 0.993 68 T CB 0.934 69.306 68.868 -0.828 0.000 1.554 68 T HN 0.533 nan 8.240 nan 0.000 0.496 69 D N 1.608 121.937 120.400 -0.118 0.000 2.488 69 D HA 0.109 4.749 4.640 0.000 0.000 0.238 69 D C 1.032 177.316 176.300 -0.026 0.000 1.138 69 D CA 0.035 54.007 54.000 -0.047 0.000 0.873 69 D CB 1.142 41.950 40.800 0.013 0.000 1.183 69 D HN 0.379 nan 8.370 nan 0.000 0.458 70 R N 2.893 123.379 120.500 -0.024 0.000 2.083 70 R HA -0.179 4.161 4.340 0.000 0.000 0.237 70 R C 1.670 178.005 176.300 0.058 0.000 1.137 70 R CA 1.651 57.761 56.100 0.015 0.000 0.951 70 R CB -0.418 29.874 30.300 -0.014 0.000 0.851 70 R HN 0.550 nan 8.270 nan 0.000 0.434 71 N N 0.355 119.060 118.700 0.007 0.000 2.364 71 N HA -0.160 4.580 4.740 0.000 0.000 0.183 71 N C 1.660 177.110 175.510 -0.101 0.000 1.022 71 N CA 1.679 54.704 53.050 -0.041 0.000 0.883 71 N CB -0.333 38.128 38.487 -0.043 0.000 0.965 71 N HN 0.418 nan 8.380 nan 0.000 0.438 72 I N -0.736 119.818 120.570 -0.025 0.000 2.585 72 I HA -0.055 4.115 4.170 0.000 0.000 0.254 72 I C 1.953 178.128 176.117 0.097 0.000 1.129 72 I CA 0.335 61.634 61.300 -0.002 0.000 1.455 72 I CB -0.269 37.831 38.000 0.165 0.000 1.111 72 I HN -0.085 nan 8.210 nan 0.000 0.433 73 F N 2.484 122.405 119.950 -0.048 0.000 2.161 73 F HA -0.233 4.294 4.527 0.000 0.000 0.300 73 F C 2.248 178.111 175.800 0.105 0.000 1.089 73 F CA 1.800 59.819 58.000 0.032 0.000 1.282 73 F CB -0.193 38.778 39.000 -0.048 0.000 1.010 73 F HN 0.046 nan 8.300 nan 0.000 0.485 74 E N -0.246 119.948 120.200 -0.009 0.000 2.347 74 E HA -0.142 4.208 4.350 0.000 0.000 0.196 74 E C 1.698 178.133 176.600 -0.275 0.000 1.008 74 E CA 0.706 57.030 56.400 -0.127 0.000 0.852 74 E CB -0.067 29.606 29.700 -0.044 0.000 0.783 74 E HN 0.484 nan 8.360 nan 0.000 0.505 75 K N -0.360 119.811 120.400 -0.382 0.000 2.393 75 K HA 0.062 4.382 4.320 0.000 0.000 0.193 75 K C -0.092 176.313 176.600 -0.324 0.000 1.026 75 K CA 0.145 56.028 56.287 -0.672 0.000 1.064 75 K CB 0.391 32.270 32.500 -1.035 0.000 0.833 75 K HN 0.016 nan 8.250 nan 0.000 0.521 76 Y N 1.704 121.804 120.300 -0.334 0.000 2.453 76 Y HA 0.127 4.677 4.550 0.000 0.000 0.326 76 Y C 0.208 175.721 175.900 -0.645 0.000 1.186 76 Y CA -0.990 56.855 58.100 -0.425 0.000 1.200 76 Y CB 1.203 39.417 38.460 -0.410 0.000 1.247 76 Y HN 0.010 nan 8.280 nan 0.000 0.482 77 E N 0.788 120.607 120.200 -0.636 0.000 2.312 77 E HA 0.542 4.892 4.350 0.000 0.000 0.267 77 E C -1.883 174.243 176.600 -0.791 0.000 0.894 77 E CA -0.785 55.286 56.400 -0.548 0.000 0.773 77 E CB 1.684 31.251 29.700 -0.221 0.000 1.241 77 E HN 0.442 nan 8.360 nan 0.000 0.432 78 F N 0.964 120.937 119.950 0.038 0.000 2.576 78 F HA 0.351 4.878 4.527 0.000 0.000 0.365 78 F C -0.412 175.399 175.800 0.019 0.000 1.506 78 F CA -0.942 57.086 58.000 0.046 0.000 1.113 78 F CB 0.345 39.381 39.000 0.060 0.000 1.293 78 F HN 0.239 nan 8.300 nan 0.000 0.540 79 N N 0.781 119.547 118.700 0.109 0.000 2.515 79 N HA 0.436 5.176 4.740 0.000 0.000 0.279 79 N C -0.453 175.090 175.510 0.056 0.000 1.164 79 N CA -0.342 52.757 53.050 0.081 0.000 0.982 79 N CB 2.346 40.862 38.487 0.048 0.000 1.170 79 N HN -0.025 nan 8.380 nan 0.000 0.474 80 V N 0.894 120.847 119.914 0.064 0.000 2.394 80 V HA 0.289 4.409 4.120 0.000 0.000 0.282 80 V C 0.247 176.389 176.094 0.080 0.000 1.031 80 V CA -0.519 61.822 62.300 0.067 0.000 0.881 80 V CB 1.079 32.957 31.823 0.092 0.000 0.982 80 V HN 0.619 nan 8.190 nan 0.000 0.451 81 E N 4.420 124.670 120.200 0.083 0.000 2.241 81 E HA 0.330 4.680 4.350 0.000 0.000 0.263 81 E C -0.447 176.220 176.600 0.110 0.000 0.882 81 E CA -0.665 55.785 56.400 0.083 0.000 0.769 81 E CB 0.822 30.552 29.700 0.050 0.000 1.185 81 E HN 0.687 nan 8.360 nan 0.000 0.415 82 N N 3.858 122.637 118.700 0.132 0.000 2.714 82 N HA -0.228 4.512 4.740 0.000 0.000 0.252 82 N C -0.679 174.972 175.510 0.236 0.000 1.014 82 N CA 1.530 54.659 53.050 0.132 0.000 0.735 82 N CB -1.410 37.107 38.487 0.050 0.000 0.924 82 N HN 0.773 nan 8.380 nan 0.000 0.540 83 H N -3.226 115.896 119.070 0.086 0.000 3.211 83 H HA -0.176 4.380 4.556 0.000 0.000 0.240 83 H C -0.221 175.198 175.328 0.152 0.000 1.148 83 H CA 1.562 57.688 56.048 0.130 0.000 1.160 83 H CB -1.328 28.492 29.762 0.097 0.000 1.232 83 H HN 0.503 nan 8.280 nan 0.000 0.321 84 K N 0.860 121.379 120.400 0.198 0.000 2.316 84 K HA 0.362 4.682 4.320 0.000 0.000 0.267 84 K C -0.341 176.289 176.600 0.049 0.000 1.025 84 K CA -1.007 55.348 56.287 0.113 0.000 0.896 84 K CB 1.754 34.295 32.500 0.068 0.000 1.124 84 K HN -0.046 nan 8.250 nan 0.000 0.451 85 L N 3.986 125.189 121.223 -0.034 0.000 2.283 85 L HA 0.171 4.511 4.340 0.000 0.000 0.287 85 L C -0.855 175.973 176.870 -0.069 0.000 1.073 85 L CA 0.209 54.958 54.840 -0.151 0.000 0.822 85 L CB 0.027 41.746 42.059 -0.567 0.000 1.186 85 L HN 0.395 nan 8.230 nan 0.000 0.436 86 K N 7.109 127.499 120.400 -0.017 0.000 2.367 86 K HA 0.487 4.807 4.320 0.000 0.000 0.263 86 K C -0.963 175.645 176.600 0.012 0.000 1.000 86 K CA -0.291 55.994 56.287 -0.003 0.000 0.891 86 K CB 1.282 33.775 32.500 -0.011 0.000 1.117 86 K HN 0.575 nan 8.250 nan 0.000 0.443 87 I N 5.374 125.975 120.570 0.052 0.000 2.312 87 I HA 0.380 4.550 4.170 0.000 0.000 0.290 87 I C 0.100 176.286 176.117 0.115 0.000 1.008 87 I CA -0.491 60.872 61.300 0.105 0.000 1.226 87 I CB 0.576 38.728 38.000 0.254 0.000 1.371 87 I HN 0.645 nan 8.210 nan 0.000 0.468 88 R N 5.150 125.668 120.500 0.031 0.000 2.752 88 R HA 0.555 4.895 4.340 0.000 0.000 0.277 88 R C -3.373 172.532 176.300 -0.658 0.000 1.024 88 R CA -1.745 54.260 56.100 -0.157 0.000 0.866 88 R CB 0.743 30.968 30.300 -0.124 0.000 1.278 88 R HN 0.035 nan 8.270 nan 0.000 0.473 89 P HA 0.137 nan 4.420 nan 0.000 0.272 89 P C -0.852 176.280 177.300 -0.279 0.000 1.223 89 P CA -0.315 62.376 63.100 -0.681 0.000 0.784 89 P CB 0.542 32.049 31.700 -0.322 0.000 0.923 90 K N 1.482 121.799 120.400 -0.138 0.000 2.230 90 K HA 0.001 4.322 4.320 0.000 0.000 0.253 90 K C 1.401 178.000 176.600 -0.002 0.000 1.008 90 K CA -0.134 56.138 56.287 -0.026 0.000 0.910 90 K CB 0.216 32.774 32.500 0.096 0.000 0.994 90 K HN 0.217 nan 8.250 nan 0.000 0.495 91 K N 2.064 122.445 120.400 -0.033 0.000 2.044 91 K HA -0.212 4.108 4.320 0.000 0.000 0.210 91 K C 1.795 178.349 176.600 -0.077 0.000 1.049 91 K CA 1.996 58.254 56.287 -0.049 0.000 0.927 91 K CB -0.018 32.450 32.500 -0.053 0.000 0.713 91 K HN 0.660 nan 8.250 nan 0.000 0.443 92 E N -0.583 119.530 120.200 -0.144 0.000 2.274 92 E HA -0.167 4.183 4.350 0.000 0.000 0.194 92 E C 0.988 177.330 176.600 -0.430 0.000 0.996 92 E CA 1.005 57.217 56.400 -0.313 0.000 0.840 92 E CB -0.270 29.159 29.700 -0.452 0.000 0.772 92 E HN 0.390 nan 8.360 nan 0.000 0.491 93 F N 0.392 120.308 119.950 -0.057 0.000 2.664 93 F HA 0.317 4.844 4.527 0.000 0.000 0.303 93 F C 2.712 178.521 175.800 0.015 0.000 1.092 93 F CA 0.465 58.443 58.000 -0.037 0.000 1.305 93 F CB -0.026 38.912 39.000 -0.103 0.000 1.054 93 F HN 0.076 nan 8.300 nan 0.000 0.565 94 R N 0.996 121.553 120.500 0.093 0.000 2.115 94 R HA -0.008 4.332 4.340 0.000 0.000 0.226 94 R C 2.166 178.499 176.300 0.055 0.000 1.100 94 R CA 1.668 57.803 56.100 0.058 0.000 0.980 94 R CB -1.381 28.919 30.300 0.000 0.000 0.875 94 R HN 0.359 nan 8.270 nan 0.000 0.445 95 K N -0.597 119.823 120.400 0.033 0.000 1.980 95 K HA -0.019 4.301 4.320 0.000 0.000 0.208 95 K C 1.960 178.601 176.600 0.068 0.000 1.043 95 K CA 1.397 57.699 56.287 0.026 0.000 0.938 95 K CB -1.566 30.929 32.500 -0.009 0.000 0.724 95 K HN 1.050 nan 8.250 nan 0.000 0.438 96 H N 1.089 120.220 119.070 0.101 0.000 3.198 96 H HA 0.467 5.023 4.556 0.000 0.000 0.255 96 H C 0.762 176.259 175.328 0.282 0.000 1.729 96 H CA 0.369 56.513 56.048 0.160 0.000 1.495 96 H CB -0.738 29.120 29.762 0.159 0.000 1.807 96 H HN 0.629 nan 8.280 nan 0.000 0.554 97 T N 0.812 115.497 114.554 0.218 0.000 2.946 97 T HA 0.475 4.825 4.350 0.000 0.000 0.295 97 T C 1.341 176.117 174.700 0.126 0.000 1.143 97 T CA 1.574 63.804 62.100 0.218 0.000 0.944 97 T CB -0.169 68.712 68.868 0.023 0.000 1.800 97 T HN 1.866 nan 8.240 nan 0.000 0.590 98 N N -0.560 118.057 118.700 -0.137 0.000 2.814 98 N HA -0.076 4.664 4.740 0.000 0.000 0.247 98 N C -0.321 175.192 175.510 0.005 0.000 1.089 98 N CA 1.025 54.018 53.050 -0.096 0.000 0.682 98 N CB -2.911 35.579 38.487 0.004 0.000 0.970 98 N HN 0.841 nan 8.380 nan 0.000 0.554 99 F N -1.266 118.725 119.950 0.068 0.000 2.402 99 F HA 0.702 5.229 4.527 0.000 0.000 0.355 99 F C 0.393 176.249 175.800 0.093 0.000 1.123 99 F CA -1.622 56.424 58.000 0.077 0.000 1.021 99 F CB 1.078 40.126 39.000 0.081 0.000 1.160 99 F HN 0.262 nan 8.300 nan 0.000 0.451 100 R N 4.086 124.692 120.500 0.176 0.000 2.221 100 R HA 0.450 4.790 4.340 0.000 0.000 0.327 100 R C -2.676 173.733 176.300 0.182 0.000 1.033 100 R CA -1.666 54.508 56.100 0.123 0.000 0.887 100 R CB 0.790 31.135 30.300 0.075 0.000 1.057 100 R HN 0.373 nan 8.270 nan 0.000 0.455 101 P HA 0.197 nan 4.420 nan 0.000 0.279 101 P C 0.081 177.464 177.300 0.138 0.000 1.252 101 P CA -0.527 62.700 63.100 0.212 0.000 0.811 101 P CB 1.124 33.021 31.700 0.328 0.000 1.035 102 T N -0.759 113.857 114.554 0.102 0.000 2.809 102 T HA 0.018 4.368 4.350 0.000 0.000 0.260 102 T C 0.249 174.991 174.700 0.070 0.000 1.039 102 T CA 1.204 63.345 62.100 0.068 0.000 1.141 102 T CB -0.136 68.757 68.868 0.041 0.000 0.869 102 T HN 0.505 nan 8.240 nan 0.000 0.437 103 E N -0.825 119.419 120.200 0.073 0.000 2.383 103 E HA 0.639 4.989 4.350 0.000 0.000 0.275 103 E C -1.603 175.076 176.600 0.133 0.000 0.918 103 E CA -0.733 55.716 56.400 0.081 0.000 0.764 103 E CB 2.597 32.311 29.700 0.023 0.000 1.252 103 E HN 0.063 nan 8.360 nan 0.000 0.449 107 T N 4.274 118.892 114.554 0.106 0.000 2.771 107 T HA 0.871 5.221 4.350 0.000 0.000 0.281 107 T C -0.053 174.714 174.700 0.112 0.000 0.982 107 T CA 0.035 62.191 62.100 0.093 0.000 0.978 107 T CB 1.695 70.588 68.868 0.041 0.000 0.930 107 T HN 1.178 nan 8.240 nan 0.000 0.447 108 A N 3.869 126.779 122.820 0.150 0.000 2.539 108 A HA 0.873 5.194 4.320 0.000 0.000 0.296 108 A C -1.039 176.596 177.584 0.086 0.000 1.073 108 A CA -1.054 51.111 52.037 0.213 0.000 0.700 108 A CB 1.465 20.689 19.000 0.374 0.000 1.296 108 A HN 0.838 nan 8.150 nan 0.000 0.405 109 N N -0.109 118.651 118.700 0.100 0.000 2.331 109 N HA 0.709 5.449 4.740 0.000 0.000 0.280 109 N C -1.098 174.404 175.510 -0.014 0.000 1.155 109 N CA 0.090 53.055 53.050 -0.142 0.000 0.822 109 N CB 2.165 40.559 38.487 -0.155 0.000 1.619 109 N HN 1.100 nan 8.380 nan 0.000 0.476 110 S N 0.314 115.958 115.700 -0.094 0.000 2.625 110 S HA 0.473 4.944 4.470 0.000 0.000 0.271 110 S C 0.286 174.842 174.600 -0.075 0.000 1.161 110 S CA -0.856 57.223 58.200 -0.202 0.000 0.820 110 S CB 2.586 65.436 63.200 -0.584 0.000 1.137 110 S HN 0.602 nan 8.310 nan 0.000 0.470 111 R N 0.434 120.874 120.500 -0.100 0.000 2.153 111 R HA 0.274 4.614 4.340 0.000 0.000 0.218 111 R C -0.012 176.300 176.300 0.020 0.000 1.072 111 R CA 0.745 56.825 56.100 -0.033 0.000 0.990 111 R CB -0.032 30.243 30.300 -0.040 0.000 0.889 111 R HN 0.564 nan 8.270 nan 0.000 0.452 112 N N -0.028 118.686 118.700 0.023 0.000 2.264 112 N HA 0.280 5.020 4.740 0.000 0.000 0.288 112 N C -1.954 173.624 175.510 0.113 0.000 1.094 112 N CA -0.577 52.523 53.050 0.083 0.000 0.817 112 N CB 2.726 41.257 38.487 0.073 0.000 1.604 112 N HN -0.143 nan 8.380 nan 0.000 0.473 113 L N 2.327 123.659 121.223 0.181 0.000 2.482 113 L HA 0.374 4.714 4.340 0.000 0.000 0.269 113 L C 0.551 177.566 176.870 0.242 0.000 0.967 113 L CA -0.330 54.617 54.840 0.178 0.000 0.851 113 L CB 1.323 43.462 42.059 0.134 0.000 1.242 113 L HN 0.620 nan 8.230 nan 0.000 0.404 114 K N 2.769 123.194 120.400 0.041 0.000 2.373 114 K HA 0.347 4.667 4.320 0.000 0.000 0.200 114 K C 0.035 176.292 176.600 -0.571 0.000 1.054 114 K CA -0.298 55.938 56.287 -0.085 0.000 1.065 114 K CB 0.767 33.260 32.500 -0.010 0.000 0.886 114 K HN 0.340 nan 8.250 nan 0.000 0.546 115 K N 1.097 121.141 120.400 -0.592 0.000 2.561 115 K HA 0.311 4.631 4.320 0.000 0.000 0.254 115 K C -2.259 174.116 176.600 -0.375 0.000 0.942 115 K CA -0.720 55.190 56.287 -0.628 0.000 0.818 115 K CB 1.982 34.300 32.500 -0.305 0.000 1.306 115 K HN 0.154 nan 8.250 nan 0.000 0.435 116 L N 3.652 124.694 121.223 -0.302 0.000 2.457 116 L HA 0.707 5.047 4.340 0.000 0.000 0.266 116 L C -1.504 175.367 176.870 0.002 0.000 0.979 116 L CA -0.351 54.464 54.840 -0.042 0.000 0.857 116 L CB 1.594 43.740 42.059 0.146 0.000 1.213 116 L HN 0.833 nan 8.230 nan 0.000 0.418 117 A N 4.211 127.026 122.820 -0.008 0.000 2.331 117 A HA 0.920 5.240 4.320 0.000 0.000 0.320 117 A C -0.766 176.826 177.584 0.013 0.000 1.138 117 A CA -0.231 51.805 52.037 -0.001 0.000 0.790 117 A CB 1.579 20.564 19.000 -0.025 0.000 1.206 117 A HN 0.813 nan 8.150 nan 0.000 0.470 118 A N 1.536 124.366 122.820 0.017 0.000 2.343 118 A HA 0.828 5.148 4.320 0.000 0.000 0.308 118 A C -0.170 177.413 177.584 -0.002 0.000 1.092 118 A CA 0.081 52.126 52.037 0.014 0.000 0.751 118 A CB 1.171 20.188 19.000 0.027 0.000 1.203 118 A HN 2.206 nan 8.150 nan 0.000 0.452 119 A N 1.688 124.502 122.820 -0.011 0.000 2.331 119 A HA 0.928 5.248 4.320 0.000 0.000 0.320 119 A C 0.713 178.278 177.584 -0.030 0.000 1.138 119 A CA 0.379 52.403 52.037 -0.021 0.000 0.790 119 A CB 0.753 19.738 19.000 -0.024 0.000 1.206 119 A HN 2.824 nan 8.150 nan 0.000 0.470 120 G N 0.798 109.579 108.800 -0.032 0.000 2.785 120 G HA2 0.080 4.041 3.960 0.000 0.000 0.218 120 G HA3 0.080 4.041 3.960 0.000 0.000 0.218 120 G C -0.142 174.739 174.900 -0.032 0.000 1.251 120 G CA -0.008 45.067 45.100 -0.041 0.000 1.129 120 G HN 1.593 nan 8.290 nan 0.000 0.573 121 S N 1.258 116.938 115.700 -0.033 0.000 2.733 121 S HA 0.758 5.228 4.470 0.000 0.000 0.307 121 S C -0.161 174.436 174.600 -0.005 0.000 1.127 121 S CA 0.372 58.564 58.200 -0.015 0.000 1.097 121 S CB 1.425 64.619 63.200 -0.011 0.000 1.003 121 S HN 1.596 nan 8.310 nan 0.000 0.477 122 T N -0.075 114.486 114.554 0.012 0.000 2.894 122 T HA 0.579 4.929 4.350 0.000 0.000 0.309 122 T C -1.332 173.415 174.700 0.080 0.000 1.208 122 T CA -0.759 61.365 62.100 0.040 0.000 1.016 122 T CB 1.587 70.467 68.868 0.020 0.000 1.192 122 T HN 0.582 nan 8.240 nan 0.000 0.491 123 H N 0.591 119.681 119.070 0.034 0.000 2.800 123 H HA 0.656 5.212 4.556 0.000 0.000 0.322 123 H C -1.270 174.104 175.328 0.077 0.000 0.979 123 H CA -0.656 55.421 56.048 0.048 0.000 1.277 123 H CB 1.009 30.802 29.762 0.052 0.000 1.484 123 H HN 0.616 nan 8.280 nan 0.000 0.512 124 V N 5.464 125.458 119.914 0.133 0.000 2.394 124 V HA 0.264 4.385 4.120 0.000 0.000 0.282 124 V C -0.275 175.972 176.094 0.257 0.000 1.031 124 V CA -0.872 61.550 62.300 0.202 0.000 0.881 124 V CB 1.341 33.257 31.823 0.154 0.000 0.982 124 V HN 0.819 nan 8.190 nan 0.000 0.451 125 N N 4.828 123.733 118.700 0.341 0.000 2.483 125 N HA 0.420 5.160 4.740 0.000 0.000 0.267 125 N C -0.944 174.815 175.510 0.415 0.000 0.998 125 N CA -0.535 52.764 53.050 0.416 0.000 0.918 125 N CB 2.117 40.826 38.487 0.371 0.000 1.215 125 N HN 0.411 nan 8.380 nan 0.000 0.500 126 I N 2.622 123.477 120.570 0.474 0.000 2.294 126 I HA 0.112 4.282 4.170 0.000 0.000 0.295 126 I C 0.867 177.215 176.117 0.385 0.000 1.098 126 I CA -0.184 61.390 61.300 0.457 0.000 1.277 126 I CB -0.137 38.134 38.000 0.450 0.000 1.434 126 I HN 0.220 nan 8.210 nan 0.000 0.498 127 N N 3.712 122.563 118.700 0.251 0.000 2.314 127 N HA 0.006 4.746 4.740 0.000 0.000 0.200 127 N C 0.479 176.041 175.510 0.088 0.000 1.135 127 N CA 0.046 53.173 53.050 0.127 0.000 0.835 127 N CB 0.586 39.084 38.487 0.018 0.000 0.989 127 N HN 0.644 nan 8.380 nan 0.000 0.478 128 S N -0.901 114.860 115.700 0.102 0.000 2.697 128 S HA 0.672 5.142 4.470 0.000 0.000 0.289 128 S C -3.108 171.521 174.600 0.049 0.000 1.149 128 S CA -1.466 56.764 58.200 0.050 0.000 0.850 128 S CB 2.252 65.454 63.200 0.003 0.000 1.151 128 S HN -0.259 nan 8.310 nan 0.000 0.491 129 P HA 0.364 nan 4.420 nan 0.000 0.267 129 P C -1.223 176.046 177.300 -0.052 0.000 1.200 129 P CA -0.219 62.870 63.100 -0.019 0.000 0.772 129 P CB 0.253 31.936 31.700 -0.028 0.000 0.855 130 L N 3.055 124.190 121.223 -0.147 0.000 2.362 130 L HA 0.574 4.914 4.340 0.000 0.000 0.275 130 L C -0.864 175.803 176.870 -0.338 0.000 0.998 130 L CA -0.472 54.241 54.840 -0.211 0.000 0.820 130 L CB 1.876 43.710 42.059 -0.375 0.000 1.270 130 L HN 0.222 nan 8.230 nan 0.000 0.415 131 Q N 4.231 123.920 119.800 -0.184 0.000 2.292 131 Q HA 0.894 5.234 4.340 0.000 0.000 0.270 131 Q C -1.939 174.061 176.000 0.000 0.000 1.024 131 Q CA -0.153 55.541 55.803 -0.180 0.000 0.768 131 Q CB 2.064 30.743 28.738 -0.099 0.000 1.250 131 Q HN 0.914 nan 8.270 nan 0.000 0.447 132 A N 3.189 126.052 122.820 0.072 0.000 2.582 132 A HA 0.457 4.777 4.320 0.000 0.000 0.297 132 A C -0.075 177.685 177.584 0.294 0.000 1.059 132 A CA -0.251 51.943 52.037 0.262 0.000 0.705 132 A CB 1.367 20.647 19.000 0.466 0.000 1.279 132 A HN 0.766 nan 8.150 nan 0.000 0.404 133 E N 0.836 121.154 120.200 0.197 0.000 2.023 133 E HA -0.042 4.308 4.350 0.000 0.000 0.196 133 E C 0.361 177.081 176.600 0.201 0.000 1.003 133 E CA 2.357 58.854 56.400 0.161 0.000 0.809 133 E CB 0.138 29.900 29.700 0.103 0.000 0.755 133 E HN 0.608 nan 8.360 nan 0.000 0.449 134 E N -1.471 118.841 120.200 0.186 0.000 2.272 134 E HA 0.466 4.816 4.350 0.000 0.000 0.269 134 E C -1.475 175.215 176.600 0.151 0.000 0.877 134 E CA -0.651 55.831 56.400 0.136 0.000 0.755 134 E CB 1.503 31.237 29.700 0.056 0.000 1.192 134 E HN 0.287 nan 8.360 nan 0.000 0.422 135 F N 1.187 121.055 119.950 -0.136 0.000 2.556 135 F HA 0.504 5.031 4.527 0.000 0.000 0.314 135 F C -0.431 175.242 175.800 -0.212 0.000 1.106 135 F CA -0.715 57.152 58.000 -0.221 0.000 0.911 135 F CB 1.832 40.496 39.000 -0.559 0.000 1.190 135 F HN 0.517 nan 8.300 nan 0.000 0.448 136 E N 4.449 124.298 120.200 -0.584 0.000 2.185 136 E HA 0.662 5.012 4.350 0.000 0.000 0.261 136 E C -1.692 174.732 176.600 -0.293 0.000 0.879 136 E CA -0.856 55.362 56.400 -0.304 0.000 0.756 136 E CB 1.381 30.931 29.700 -0.249 0.000 1.152 136 E HN 0.744 nan 8.360 nan 0.000 0.416 137 A N 3.709 126.579 122.820 0.083 0.000 2.253 137 A HA 0.659 4.979 4.320 0.000 0.000 0.316 137 A C 0.009 177.642 177.584 0.082 0.000 1.327 137 A CA -0.178 52.008 52.037 0.248 0.000 0.917 137 A CB 1.094 20.389 19.000 0.492 0.000 1.162 137 A HN 0.575 nan 8.150 nan 0.000 0.535 138 G N 0.863 109.692 108.800 0.048 0.000 2.461 138 G HA2 0.577 4.537 3.960 0.000 0.000 0.323 138 G HA3 0.577 4.537 3.960 0.000 0.000 0.323 138 G C -1.417 173.499 174.900 0.027 0.000 1.229 138 G CA -0.375 44.733 45.100 0.012 0.000 0.941 138 G HN 0.839 nan 8.290 nan 0.000 0.477 139 L N 2.223 123.454 121.223 0.014 0.000 2.491 139 L HA 0.771 5.111 4.340 0.000 0.000 0.267 139 L C -0.209 176.658 176.870 -0.004 0.000 0.971 139 L CA -0.653 54.193 54.840 0.010 0.000 0.857 139 L CB 1.530 43.598 42.059 0.015 0.000 1.226 139 L HN 0.748 nan 8.230 nan 0.000 0.408 140 A N 3.336 126.150 122.820 -0.009 0.000 2.318 140 A HA 0.927 5.247 4.320 0.000 0.000 0.324 140 A C 0.626 178.200 177.584 -0.017 0.000 1.170 140 A CA 0.371 52.399 52.037 -0.015 0.000 0.810 140 A CB 0.946 19.936 19.000 -0.018 0.000 1.198 140 A HN 1.714 nan 8.150 nan 0.000 0.484 141 G N 1.213 110.002 108.800 -0.018 0.000 2.936 141 G HA2 0.035 3.995 3.960 0.000 0.000 0.237 141 G HA3 0.035 3.995 3.960 0.000 0.000 0.237 141 G C 0.085 174.975 174.900 -0.017 0.000 1.403 141 G CA 0.084 45.173 45.100 -0.019 0.000 1.011 141 G HN 1.646 nan 8.290 nan 0.000 0.568 142 S N 0.193 115.884 115.700 -0.016 0.000 2.570 142 S HA 0.933 5.403 4.470 0.000 0.000 0.286 142 S C 0.375 174.967 174.600 -0.013 0.000 1.099 142 S CA 0.741 58.933 58.200 -0.013 0.000 0.913 142 S CB 1.609 64.804 63.200 -0.009 0.000 1.085 142 S HN 2.571 nan 8.310 nan 0.000 0.480 143 G N 0.660 109.448 108.800 -0.020 0.000 2.320 143 G HA2 0.317 4.277 3.960 0.000 0.000 0.274 143 G HA3 0.317 4.277 3.960 0.000 0.000 0.274 143 G C -2.028 172.820 174.900 -0.087 0.000 1.324 143 G CA -0.341 44.738 45.100 -0.035 0.000 0.957 143 G HN 0.953 nan 8.290 nan 0.000 0.481 144 I N -0.667 119.803 120.570 -0.168 0.000 2.841 144 I HA 0.738 4.908 4.170 0.000 0.000 0.298 144 I C -1.407 174.541 176.117 -0.282 0.000 1.304 144 I CA -1.372 59.774 61.300 -0.255 0.000 1.019 144 I CB 1.923 39.688 38.000 -0.391 0.000 1.282 144 I HN 0.602 nan 8.210 nan 0.000 0.432 145 I N 6.372 126.794 120.570 -0.247 0.000 2.466 145 I HA 0.362 4.532 4.170 0.000 0.000 0.289 145 I C -1.116 174.672 176.117 -0.547 0.000 1.026 145 I CA -0.489 60.661 61.300 -0.251 0.000 1.078 145 I CB 1.995 39.941 38.000 -0.089 0.000 1.249 145 I HN 0.540 nan 8.210 nan 0.000 0.429 146 Q N 5.680 125.196 119.800 -0.474 0.000 2.305 146 Q HA 0.525 4.865 4.340 0.000 0.000 0.271 146 Q C -1.737 174.039 176.000 -0.372 0.000 1.046 146 Q CA -0.822 54.571 55.803 -0.682 0.000 0.798 146 Q CB 2.272 30.634 28.738 -0.626 0.000 1.286 146 Q HN 0.310 nan 8.270 nan 0.000 0.435 147 F N 2.817 122.519 119.950 -0.413 0.000 2.368 147 F HA 0.271 4.798 4.527 0.000 0.000 0.362 147 F C 1.269 176.976 175.800 -0.155 0.000 1.137 147 F CA -0.747 57.157 58.000 -0.161 0.000 1.161 147 F CB 0.274 39.227 39.000 -0.079 0.000 1.265 147 F HN 0.677 nan 8.300 nan 0.000 0.530 148 H N 0.068 119.244 119.070 0.176 0.000 2.495 148 H HA -0.026 4.530 4.556 0.000 0.000 0.287 148 H C 0.388 175.791 175.328 0.123 0.000 1.033 148 H CA 0.997 57.119 56.048 0.124 0.000 1.307 148 H CB 0.507 30.334 29.762 0.107 0.000 1.401 148 H HN 0.459 nan 8.280 nan 0.000 0.555 149 D N -0.186 120.350 120.400 0.226 0.000 2.687 149 D HA 0.053 4.693 4.640 0.000 0.000 0.264 149 D C -0.204 176.176 176.300 0.133 0.000 1.091 149 D CA -0.370 53.724 54.000 0.156 0.000 1.123 149 D CB 1.509 42.378 40.800 0.115 0.000 1.407 149 D HN 0.071 nan 8.370 nan 0.000 0.591 150 T N -0.848 113.772 114.554 0.111 0.000 2.866 150 T HA 0.448 4.798 4.350 0.000 0.000 0.293 150 T C -0.099 174.610 174.700 0.014 0.000 1.005 150 T CA -0.474 61.703 62.100 0.129 0.000 1.162 150 T CB 0.206 69.137 68.868 0.104 0.000 0.968 150 T HN 0.389 nan 8.240 nan 0.000 0.530 151 A N 3.573 126.406 122.820 0.023 0.000 2.323 151 A HA 0.620 4.940 4.320 0.000 0.000 0.305 151 A C 0.217 177.526 177.584 -0.459 0.000 1.275 151 A CA -0.782 51.089 52.037 -0.276 0.000 0.804 151 A CB 1.209 20.232 19.000 0.038 0.000 1.152 151 A HN 0.929 nan 8.150 nan 0.000 0.487 152 S N 2.372 117.588 115.700 -0.808 0.000 2.449 152 S HA 0.882 5.352 4.470 0.000 0.000 0.310 152 S C -0.984 173.080 174.600 -0.895 0.000 1.096 152 S CA -0.290 57.578 58.200 -0.553 0.000 1.095 152 S CB -0.062 62.986 63.200 -0.254 0.000 1.007 152 S HN 0.464 nan 8.310 nan 0.000 0.474 153 F N 0.983 120.973 119.950 0.067 0.000 2.664 153 F HA 0.445 4.972 4.527 0.000 0.000 0.317 153 F C 1.356 177.194 175.800 0.064 0.000 1.108 153 F CA -0.972 57.065 58.000 0.061 0.000 0.957 153 F CB 1.083 40.127 39.000 0.073 0.000 1.365 153 F HN 0.383 nan 8.300 nan 0.000 0.475 154 T N -0.774 113.938 114.554 0.263 0.000 2.837 154 T HA 0.078 4.428 4.350 0.000 0.000 0.248 154 T C 0.160 174.947 174.700 0.146 0.000 1.033 154 T CA 0.839 63.034 62.100 0.158 0.000 1.150 154 T CB -0.108 68.826 68.868 0.109 0.000 0.865 154 T HN 0.284 nan 8.240 nan 0.000 0.425 155 N N 1.575 120.358 118.700 0.138 0.000 2.399 155 N HA 0.502 5.242 4.740 0.000 0.000 0.280 155 N C -1.639 173.882 175.510 0.018 0.000 1.008 155 N CA -0.504 52.584 53.050 0.063 0.000 0.894 155 N CB 2.128 40.631 38.487 0.027 0.000 1.273 155 N HN 0.114 nan 8.380 nan 0.000 0.486 156 L N 1.339 122.536 121.223 -0.045 0.000 2.313 156 L HA 0.497 4.837 4.340 0.000 0.000 0.283 156 L C -0.618 176.165 176.870 -0.145 0.000 1.013 156 L CA -0.442 54.291 54.840 -0.177 0.000 0.816 156 L CB 1.099 43.031 42.059 -0.211 0.000 1.236 156 L HN 0.145 nan 8.230 nan 0.000 0.419 157 K N 6.372 126.697 120.400 -0.125 0.000 2.323 157 K HA 0.688 5.008 4.320 0.000 0.000 0.259 157 K C -0.660 175.863 176.600 -0.128 0.000 0.947 157 K CA -0.267 55.944 56.287 -0.127 0.000 0.819 157 K CB 1.601 34.040 32.500 -0.101 0.000 1.109 157 K HN 0.630 nan 8.250 nan 0.000 0.429 158 I N 2.169 122.628 120.570 -0.186 0.000 2.389 158 I HA 0.352 4.522 4.170 0.000 0.000 0.288 158 I C -0.084 175.955 176.117 -0.129 0.000 0.999 158 I CA -0.537 60.636 61.300 -0.212 0.000 1.129 158 I CB 1.748 39.487 38.000 -0.436 0.000 1.288 158 I HN 0.601 nan 8.210 nan 0.000 0.444 159 E N 7.631 127.784 120.200 -0.079 0.000 2.220 159 E HA 0.538 4.888 4.350 0.000 0.000 0.256 159 E C -1.101 175.481 176.600 -0.030 0.000 0.881 159 E CA -0.468 55.901 56.400 -0.052 0.000 0.766 159 E CB 2.487 32.159 29.700 -0.047 0.000 1.187 159 E HN 0.468 nan 8.360 nan 0.000 0.419 160 I N 2.052 122.607 120.570 -0.025 0.000 2.389 160 I HA 0.517 4.687 4.170 0.000 0.000 0.288 160 I C -0.369 175.739 176.117 -0.015 0.000 0.999 160 I CA -0.842 60.450 61.300 -0.013 0.000 1.129 160 I CB 1.793 39.789 38.000 -0.007 0.000 1.288 160 I HN 0.429 nan 8.210 nan 0.000 0.444 161 A N 5.012 127.823 122.820 -0.015 0.000 2.323 161 A HA 0.890 5.210 4.320 0.000 0.000 0.305 161 A C 0.288 177.863 177.584 -0.015 0.000 1.275 161 A CA 0.189 52.216 52.037 -0.016 0.000 0.804 161 A CB 0.748 19.738 19.000 -0.018 0.000 1.152 161 A HN 1.079 nan 8.150 nan 0.000 0.487 162 G N 0.765 109.556 108.800 -0.014 0.000 2.246 162 G HA2 0.100 4.060 3.960 0.000 0.000 0.196 162 G HA3 0.100 4.060 3.960 0.000 0.000 0.196 162 G C -0.163 174.729 174.900 -0.014 0.000 1.180 162 G CA -0.028 45.063 45.100 -0.014 0.000 1.291 162 G HN 1.322 nan 8.290 nan 0.000 0.508 163 S N 1.363 117.054 115.700 -0.014 0.000 2.269 163 S HA 0.684 5.154 4.470 0.000 0.000 0.194 163 S C 0.258 174.848 174.600 -0.017 0.000 1.547 163 S CA 0.232 58.424 58.200 -0.015 0.000 1.186 163 S CB 0.693 63.886 63.200 -0.013 0.000 1.069 163 S HN 1.468 nan 8.310 nan 0.000 0.473 164 G N 1.044 109.834 108.800 -0.017 0.000 2.569 164 G HA2 0.745 4.705 3.960 0.000 0.000 0.300 164 G HA3 0.745 4.705 3.960 0.000 0.000 0.300 164 G C -1.775 173.113 174.900 -0.020 0.000 1.269 164 G CA -0.600 44.487 45.100 -0.021 0.000 0.959 164 G HN 0.357 nan 8.290 nan 0.000 0.478 165 D N -0.768 119.612 120.400 -0.033 0.000 2.601 165 D HA 0.507 5.147 4.640 0.000 0.000 0.230 165 D C -1.612 174.678 176.300 -0.017 0.000 1.106 165 D CA -0.177 53.804 54.000 -0.030 0.000 0.873 165 D CB 2.834 43.594 40.800 -0.066 0.000 1.515 165 D HN 0.236 nan 8.370 nan 0.000 0.468 166 F N 1.158 121.005 119.950 -0.172 0.000 2.529 166 F HA 0.536 5.063 4.527 0.000 0.000 0.320 166 F C -1.552 174.087 175.800 -0.269 0.000 1.118 166 F CA -0.507 57.348 58.000 -0.241 0.000 0.915 166 F CB 1.461 40.329 39.000 -0.219 0.000 1.161 166 F HN 0.050 nan 8.300 nan 0.000 0.445 167 V N 4.566 123.888 119.914 -0.986 0.000 2.483 167 V HA 0.779 4.899 4.120 0.000 0.000 0.297 167 V C -0.239 175.219 176.094 -1.060 0.000 1.027 167 V CA -0.540 61.289 62.300 -0.784 0.000 0.855 167 V CB 1.541 33.033 31.823 -0.551 0.000 0.995 167 V HN 1.046 nan 8.190 nan 0.000 0.424 168 G N 2.098 110.501 108.800 -0.661 0.000 2.975 168 G HA2 0.346 4.306 3.960 0.000 0.000 0.299 168 G HA3 0.346 4.306 3.960 0.000 0.000 0.299 168 G C 0.017 174.817 174.900 -0.167 0.000 1.587 168 G CA -0.366 44.540 45.100 -0.323 0.000 1.052 168 G HN 0.725 nan 8.290 nan 0.000 0.545 169 H N 1.236 120.291 119.070 -0.025 0.000 2.529 169 H HA 0.061 4.617 4.556 0.000 0.000 0.277 169 H C 0.658 175.969 175.328 -0.027 0.000 0.999 169 H CA 0.781 56.823 56.048 -0.010 0.000 1.256 169 H CB 0.812 30.572 29.762 -0.003 0.000 1.402 169 H HN 0.378 nan 8.280 nan 0.000 0.566 170 K N 1.274 121.725 120.400 0.085 0.000 3.122 170 K HA 0.303 4.623 4.320 0.000 0.000 0.193 170 K C -0.858 175.665 176.600 -0.127 0.000 1.141 170 K CA -0.165 56.117 56.287 -0.008 0.000 0.975 170 K CB 1.755 34.369 32.500 0.191 0.000 1.173 170 K HN -0.156 nan 8.250 nan 0.000 0.546 171 V N 1.840 121.606 119.914 -0.246 0.000 2.439 171 V HA 0.317 4.437 4.120 0.000 0.000 0.282 171 V C -0.890 174.971 176.094 -0.388 0.000 1.039 171 V CA -0.498 61.755 62.300 -0.080 0.000 0.913 171 V CB 0.481 32.402 31.823 0.163 0.000 0.983 171 V HN 0.340 nan 8.190 nan 0.000 0.460 172 Y N 4.020 124.396 120.300 0.128 0.000 2.327 172 Y HA 0.646 5.196 4.550 0.000 0.000 0.325 172 Y C 0.095 176.062 175.900 0.112 0.000 0.999 172 Y CA -0.762 57.389 58.100 0.085 0.000 1.195 172 Y CB 1.874 40.346 38.460 0.021 0.000 1.132 172 Y HN 0.845 nan 8.280 nan 0.000 0.455 173 C N -0.195 119.250 119.300 0.242 0.000 3.285 173 C HA 0.480 4.940 4.460 0.000 0.000 0.325 173 C C 0.881 175.955 174.990 0.141 0.000 1.304 173 C CA -0.901 58.245 59.018 0.214 0.000 1.319 173 C CB 1.676 29.579 27.740 0.273 0.000 1.640 173 C HN 0.912 nan 8.230 nan 0.000 0.477 174 E N 0.551 120.820 120.200 0.114 0.000 2.046 174 E HA -0.027 4.323 4.350 0.000 0.000 0.190 174 E C 0.114 176.743 176.600 0.049 0.000 0.982 174 E CA 1.162 57.606 56.400 0.075 0.000 0.800 174 E CB 0.210 29.947 29.700 0.062 0.000 0.756 174 E HN 0.769 nan 8.360 nan 0.000 0.449 175 E N 0.469 120.693 120.200 0.039 0.000 2.248 175 E HA 0.489 4.839 4.350 0.000 0.000 0.267 175 E C -1.226 175.354 176.600 -0.033 0.000 0.877 175 E CA -0.396 55.999 56.400 -0.008 0.000 0.759 175 E CB 2.605 32.295 29.700 -0.018 0.000 1.182 175 E HN -0.027 nan 8.360 nan 0.000 0.418 176 L N 3.059 124.221 121.223 -0.101 0.000 2.409 176 L HA 0.524 4.864 4.340 0.000 0.000 0.272 176 L C -1.580 175.111 176.870 -0.298 0.000 0.980 176 L CA -0.702 54.036 54.840 -0.169 0.000 0.826 176 L CB 1.516 43.483 42.059 -0.153 0.000 1.268 176 L HN 0.419 nan 8.230 nan 0.000 0.407 177 N N 2.984 121.520 118.700 -0.274 0.000 2.442 177 N HA 0.625 5.365 4.740 0.000 0.000 0.274 177 N C -0.767 174.568 175.510 -0.292 0.000 1.002 177 N CA -0.257 52.613 53.050 -0.300 0.000 0.910 177 N CB 2.087 40.462 38.487 -0.187 0.000 1.244 177 N HN 0.693 nan 8.380 nan 0.000 0.492 178 G N 2.030 110.623 108.800 -0.345 0.000 2.468 178 G HA2 0.292 4.252 3.960 0.000 0.000 0.315 178 G HA3 0.292 4.252 3.960 0.000 0.000 0.315 178 G C -0.869 174.017 174.900 -0.025 0.000 1.203 178 G CA -0.421 44.599 45.100 -0.132 0.000 0.962 178 G HN 0.557 nan 8.290 nan 0.000 0.476 182 G N 0.708 109.501 108.800 -0.013 0.000 2.390 182 G HA2 0.339 4.299 3.960 0.000 0.000 0.202 182 G HA3 0.339 4.299 3.960 0.000 0.000 0.202 182 G C -0.120 174.772 174.900 -0.015 0.000 1.210 182 G CA 0.029 45.121 45.100 -0.013 0.000 1.271 182 G HN 1.802 nan 8.290 nan 0.000 0.543 183 S N 2.421 118.111 115.700 -0.015 0.000 2.667 183 S HA 0.693 5.163 4.470 0.000 0.000 0.304 183 S C -0.537 174.052 174.600 -0.019 0.000 1.135 183 S CA -0.761 57.429 58.200 -0.018 0.000 1.125 183 S CB 0.761 63.952 63.200 -0.016 0.000 0.996 183 S HN 0.628 nan 8.310 nan 0.000 0.474 184 N N 1.273 119.959 118.700 -0.023 0.000 2.357 184 N HA 0.573 5.313 4.740 0.000 0.000 0.284 184 N C -1.224 174.266 175.510 -0.034 0.000 1.236 184 N CA -0.581 52.455 53.050 -0.023 0.000 0.774 184 N CB 2.201 40.678 38.487 -0.017 0.000 1.534 184 N HN 0.294 nan 8.380 nan 0.000 0.478 185 T N 0.951 115.487 114.554 -0.030 0.000 2.921 185 T HA 0.548 4.898 4.350 0.000 0.000 0.297 185 T C -0.340 174.349 174.700 -0.018 0.000 1.013 185 T CA -0.394 61.681 62.100 -0.042 0.000 0.990 185 T CB 1.163 70.005 68.868 -0.043 0.000 1.023 185 T HN 0.271 nan 8.240 nan 0.000 0.447 186 I N 3.078 123.627 120.570 -0.035 0.000 2.410 186 I HA 0.434 4.604 4.170 0.000 0.000 0.286 186 I C -0.599 175.514 176.117 -0.006 0.000 1.009 186 I CA -1.017 60.302 61.300 0.032 0.000 1.111 186 I CB 1.839 39.853 38.000 0.023 0.000 1.262 186 I HN 0.266 nan 8.210 nan 0.000 0.443 187 V N 7.686 127.608 119.914 0.013 0.000 2.394 187 V HA 0.492 4.612 4.120 0.000 0.000 0.282 187 V C -0.023 176.054 176.094 -0.029 0.000 1.031 187 V CA -0.392 61.874 62.300 -0.055 0.000 0.881 187 V CB 1.739 33.479 31.823 -0.138 0.000 0.982 187 V HN 0.488 nan 8.190 nan 0.000 0.451 188 L N 3.991 125.219 121.223 0.008 0.000 2.401 188 L HA 0.939 5.279 4.340 0.000 0.000 0.266 188 L C 0.256 177.167 176.870 0.068 0.000 0.991 188 L CA -0.386 54.490 54.840 0.061 0.000 0.818 188 L CB 2.443 44.575 42.059 0.123 0.000 1.321 188 L HN 0.775 nan 8.230 nan 0.000 0.413 189 G N 0.129 108.961 108.800 0.054 0.000 2.659 189 G HA2 0.724 4.684 3.960 0.000 0.000 0.296 189 G HA3 0.724 4.684 3.960 0.000 0.000 0.296 189 G C -0.483 174.360 174.900 -0.095 0.000 1.369 189 G CA 0.022 45.155 45.100 0.055 0.000 0.937 189 G HN 0.995 nan 8.290 nan 0.000 0.485 190 G N -0.461 108.254 108.800 -0.141 0.000 2.358 190 G HA2 0.367 4.327 3.960 0.000 0.000 0.198 190 G HA3 0.367 4.327 3.960 0.000 0.000 0.198 190 G C -0.427 174.369 174.900 -0.173 0.000 1.220 190 G CA 0.135 44.988 45.100 -0.411 0.000 1.187 190 G HN 1.427 nan 8.290 nan 0.000 0.544 191 T N -0.017 114.432 114.554 -0.174 0.000 2.886 191 T HA 0.686 5.036 4.350 0.000 0.000 0.292 191 T C -0.831 173.930 174.700 0.101 0.000 1.012 191 T CA -0.199 61.955 62.100 0.089 0.000 0.982 191 T CB 2.121 71.144 68.868 0.258 0.000 1.018 191 T HN 1.291 nan 8.240 nan 0.000 0.451 192 V N 1.627 121.605 119.914 0.106 0.000 2.851 192 V HA 0.593 4.713 4.120 0.000 0.000 0.307 192 V C 1.068 177.215 176.094 0.089 0.000 1.129 192 V CA -0.683 61.675 62.300 0.097 0.000 0.932 192 V CB 2.108 33.977 31.823 0.077 0.000 1.024 192 V HN 1.001 nan 8.190 nan 0.000 0.426 193 G N 3.811 112.655 108.800 0.073 0.000 2.547 193 G HA2 0.113 4.073 3.960 0.000 0.000 0.214 193 G HA3 0.113 4.073 3.960 0.000 0.000 0.214 193 G C 0.388 175.310 174.900 0.037 0.000 1.254 193 G CA 0.552 45.687 45.100 0.057 0.000 0.817 193 G HN 0.572 nan 8.290 nan 0.000 0.551 194 I N 1.155 121.732 120.570 0.011 0.000 2.411 194 I HA 0.548 4.718 4.170 0.000 0.000 0.284 194 I C -0.434 175.643 176.117 -0.067 0.000 1.012 194 I CA -0.743 60.546 61.300 -0.018 0.000 1.119 194 I CB 2.157 40.142 38.000 -0.025 0.000 1.261 194 I HN 0.169 nan 8.210 nan 0.000 0.448 195 A N 6.270 129.040 122.820 -0.084 0.000 2.256 195 A HA 0.583 4.904 4.320 0.000 0.000 0.317 195 A C -0.334 177.033 177.584 -0.361 0.000 1.318 195 A CA -0.511 51.377 52.037 -0.248 0.000 0.894 195 A CB 0.410 19.339 19.000 -0.119 0.000 1.165 195 A HN 0.729 nan 8.150 nan 0.000 0.525 196 E N 1.602 121.505 120.200 -0.495 0.000 2.166 196 E HA 0.542 4.892 4.350 0.000 0.000 0.275 196 E C -1.647 174.584 176.600 -0.614 0.000 0.941 196 E CA -0.169 56.005 56.400 -0.376 0.000 0.784 196 E CB 1.661 31.235 29.700 -0.210 0.000 1.115 196 E HN 0.553 nan 8.360 nan 0.000 0.399 197 F N 0.836 120.759 119.950 -0.045 0.000 2.518 197 F HA 0.300 4.827 4.527 0.000 0.000 0.323 197 F C 0.106 175.879 175.800 -0.045 0.000 1.129 197 F CA -0.709 57.260 58.000 -0.052 0.000 0.920 197 F CB 2.075 41.043 39.000 -0.053 0.000 1.160 197 F HN 0.188 nan 8.300 nan 0.000 0.440 198 S N 4.352 120.123 115.700 0.118 0.000 2.498 198 S HA 0.672 5.142 4.470 0.000 0.000 0.317 198 S C -0.553 174.080 174.600 0.055 0.000 1.090 198 S CA -0.513 57.722 58.200 0.060 0.000 1.089 198 S CB 0.739 63.947 63.200 0.013 0.000 0.997 198 S HN 0.412 nan 8.310 nan 0.000 0.470 199 I N 2.884 123.476 120.570 0.037 0.000 2.411 199 I HA 0.478 4.648 4.170 0.000 0.000 0.284 199 I C -0.109 176.010 176.117 0.003 0.000 1.012 199 I CA -0.635 60.674 61.300 0.015 0.000 1.119 199 I CB 1.433 39.433 38.000 -0.000 0.000 1.261 199 I HN 0.640 nan 8.210 nan 0.000 0.448 200 A N 5.164 127.982 122.820 -0.002 0.000 2.273 200 A HA 0.853 5.174 4.320 0.000 0.000 0.320 200 A C 0.537 178.115 177.584 -0.009 0.000 1.358 200 A CA 0.339 52.372 52.037 -0.006 0.000 0.910 200 A CB 0.505 19.501 19.000 -0.007 0.000 1.159 200 A HN 1.058 nan 8.150 nan 0.000 0.526 201 G N 1.304 110.098 108.800 -0.010 0.000 2.893 201 G HA2 -0.010 3.950 3.960 0.000 0.000 0.222 201 G HA3 -0.010 3.950 3.960 0.000 0.000 0.222 201 G C -0.041 174.850 174.900 -0.015 0.000 1.345 201 G CA -0.039 45.053 45.100 -0.012 0.000 1.129 201 G HN 1.402 nan 8.290 nan 0.000 0.560 202 S N 0.935 116.625 115.700 -0.017 0.000 2.596 202 S HA 0.704 5.174 4.470 0.000 0.000 0.318 202 S C 0.147 174.729 174.600 -0.029 0.000 1.097 202 S CA 0.228 58.414 58.200 -0.023 0.000 1.080 202 S CB 1.326 64.513 63.200 -0.021 0.000 0.991 202 S HN 1.666 nan 8.310 nan 0.000 0.471 203 G N 1.705 110.482 108.800 -0.038 0.000 2.617 203 G HA2 0.642 4.602 3.960 0.000 0.000 0.306 203 G HA3 0.642 4.602 3.960 0.000 0.000 0.306 203 G C -1.021 173.831 174.900 -0.080 0.000 1.360 203 G CA -0.492 44.576 45.100 -0.053 0.000 0.983 203 G HN 0.502 nan 8.290 nan 0.000 0.496 204 T N 0.445 114.942 114.554 -0.095 0.000 2.861 204 T HA 0.590 4.940 4.350 0.000 0.000 0.287 204 T C -0.778 173.815 174.700 -0.178 0.000 1.003 204 T CA -0.411 61.615 62.100 -0.124 0.000 0.977 204 T CB 2.002 70.815 68.868 -0.092 0.000 0.996 204 T HN 0.383 nan 8.240 nan 0.000 0.448 205 V N 4.211 123.976 119.914 -0.249 0.000 2.447 205 V HA 0.441 4.561 4.120 0.000 0.000 0.292 205 V C -0.481 175.437 176.094 -0.294 0.000 1.021 205 V CA -0.903 61.197 62.300 -0.333 0.000 0.850 205 V CB 1.563 33.006 31.823 -0.634 0.000 1.005 205 V HN 0.669 nan 8.190 nan 0.000 0.426 206 R N 4.022 124.398 120.500 -0.207 0.000 2.280 206 R HA 0.648 4.988 4.340 0.000 0.000 0.326 206 R C 0.283 176.508 176.300 -0.124 0.000 1.080 206 R CA -0.131 55.856 56.100 -0.190 0.000 1.002 206 R CB 1.308 31.553 30.300 -0.090 0.000 1.136 206 R HN 0.750 nan 8.270 nan 0.000 0.509 207 A N 2.526 125.246 122.820 -0.166 0.000 2.610 207 A HA 0.208 4.528 4.320 0.000 0.000 0.290 207 A C 0.495 178.145 177.584 0.110 0.000 1.001 207 A CA -0.383 51.647 52.037 -0.012 0.000 1.004 207 A CB -0.089 18.913 19.000 0.004 0.000 1.220 207 A HN 0.433 nan 8.150 nan 0.000 0.507 208 F N 0.824 120.833 119.950 0.098 0.000 2.161 208 F HA -0.126 4.401 4.527 -0.000 0.000 0.300 208 F C 1.328 177.213 175.800 0.141 0.000 1.089 208 F CA 1.566 59.651 58.000 0.141 0.000 1.282 208 F CB 0.068 39.133 39.000 0.107 0.000 1.010 208 F HN 0.309 nan 8.300 nan 0.000 0.485 209 D N -1.216 119.353 120.400 0.281 0.000 2.324 209 D HA -0.002 4.638 4.640 0.000 0.000 0.235 209 D C 0.044 176.403 176.300 0.099 0.000 1.095 209 D CA 0.370 54.461 54.000 0.150 0.000 0.871 209 D CB -0.285 40.595 40.800 0.133 0.000 0.906 209 D HN 0.095 nan 8.370 nan 0.000 0.522 210 C N 1.352 120.737 119.300 0.142 0.000 2.301 210 C HA 0.418 4.878 4.460 0.000 0.000 0.323 210 C C 0.780 175.870 174.990 0.167 0.000 1.265 210 C CA -0.320 58.764 59.018 0.109 0.000 1.503 210 C CB -0.256 27.554 27.740 0.117 0.000 2.195 210 C HN 0.106 nan 8.230 nan 0.000 0.477 214 E N 0.552 120.774 120.200 0.036 0.000 2.263 214 E HA 0.521 4.871 4.350 0.000 0.000 0.268 214 E C -1.392 175.221 176.600 0.022 0.000 0.884 214 E CA -0.824 55.583 56.400 0.012 0.000 0.766 214 E CB 3.069 32.770 29.700 0.001 0.000 1.196 214 E HN -0.066 nan 8.360 nan 0.000 0.416 215 L N 2.498 123.732 121.223 0.019 0.000 2.325 215 L HA 0.416 4.756 4.340 0.000 0.000 0.281 215 L C -1.061 175.835 176.870 0.043 0.000 1.004 215 L CA -0.051 54.825 54.840 0.060 0.000 0.823 215 L CB 1.092 43.195 42.059 0.073 0.000 1.236 215 L HN 0.465 nan 8.230 nan 0.000 0.415 216 E N 4.989 125.220 120.200 0.052 0.000 2.222 216 E HA 0.660 5.010 4.350 0.000 0.000 0.267 216 E C -1.336 175.320 176.600 0.095 0.000 0.884 216 E CA -0.788 55.635 56.400 0.038 0.000 0.764 216 E CB 1.889 31.585 29.700 -0.007 0.000 1.169 216 E HN 0.784 nan 8.360 nan 0.000 0.413 217 C N 0.655 120.008 119.300 0.088 0.000 2.985 217 C HA 0.639 5.099 4.460 0.000 0.000 0.332 217 C C -1.080 173.946 174.990 0.060 0.000 1.164 217 C CA -1.184 57.906 59.018 0.119 0.000 1.347 217 C CB 0.850 28.683 27.740 0.155 0.000 1.764 217 C HN 0.715 nan 8.230 nan 0.000 0.489 218 K N 2.609 123.043 120.400 0.055 0.000 2.502 218 K HA 0.733 5.053 4.320 0.000 0.000 0.254 218 K C -1.234 175.381 176.600 0.025 0.000 0.947 218 K CA -0.312 55.992 56.287 0.029 0.000 0.834 218 K CB 1.761 34.271 32.500 0.017 0.000 1.112 218 K HN 0.718 nan 8.250 nan 0.000 0.427 219 I N 2.208 122.787 120.570 0.014 0.000 2.389 219 I HA 0.386 4.556 4.170 0.000 0.000 0.288 219 I C -0.445 175.673 176.117 0.001 0.000 0.999 219 I CA -0.857 60.447 61.300 0.006 0.000 1.129 219 I CB 1.946 39.945 38.000 -0.002 0.000 1.288 219 I HN 0.613 nan 8.210 nan 0.000 0.444 220 A N 5.092 127.911 122.820 -0.001 0.000 2.399 220 A HA 0.844 5.164 4.320 0.000 0.000 0.327 220 A C 0.439 178.019 177.584 -0.006 0.000 1.367 220 A CA 0.264 52.299 52.037 -0.004 0.000 0.842 220 A CB 0.407 19.405 19.000 -0.004 0.000 1.142 220 A HN 1.075 nan 8.150 nan 0.000 0.495 221 G N 0.871 109.667 108.800 -0.007 0.000 2.433 221 G HA2 0.078 4.038 3.960 0.000 0.000 0.211 221 G HA3 0.078 4.038 3.960 0.000 0.000 0.211 221 G C -0.134 174.760 174.900 -0.011 0.000 1.214 221 G CA 0.025 45.120 45.100 -0.009 0.000 1.271 221 G HN 1.326 nan 8.290 nan 0.000 0.503 222 S N 0.548 116.239 115.700 -0.015 0.000 2.561 222 S HA 0.719 5.189 4.470 0.000 0.000 0.303 222 S C -0.032 174.553 174.600 -0.026 0.000 1.110 222 S CA 0.173 58.362 58.200 -0.018 0.000 1.034 222 S CB 1.564 64.753 63.200 -0.018 0.000 1.010 222 S HN 1.718 nan 8.310 nan 0.000 0.482 223 G N 1.385 110.167 108.800 -0.030 0.000 2.687 223 G HA2 0.566 4.526 3.960 0.000 0.000 0.301 223 G HA3 0.566 4.526 3.960 0.000 0.000 0.301 223 G C -1.966 172.900 174.900 -0.057 0.000 1.416 223 G CA -0.481 44.591 45.100 -0.046 0.000 1.005 223 G HN 0.503 nan 8.290 nan 0.000 0.509 224 D N 2.200 122.550 120.400 -0.082 0.000 2.471 224 D HA 0.472 5.112 4.640 0.000 0.000 0.245 224 D C -0.482 175.729 176.300 -0.148 0.000 1.116 224 D CA -0.341 53.603 54.000 -0.093 0.000 0.853 224 D CB 1.113 41.866 40.800 -0.078 0.000 1.123 224 D HN 0.252 nan 8.370 nan 0.000 0.540 225 I N 2.642 123.118 120.570 -0.156 0.000 2.465 225 I HA 0.331 4.501 4.170 0.000 0.000 0.291 225 I C -0.124 175.840 176.117 -0.254 0.000 1.014 225 I CA -0.732 60.432 61.300 -0.228 0.000 1.093 225 I CB 2.072 39.950 38.000 -0.204 0.000 1.267 225 I HN 0.204 nan 8.210 nan 0.000 0.431 226 E N 5.090 125.050 120.200 -0.400 0.000 2.224 226 E HA 0.807 5.157 4.350 0.000 0.000 0.265 226 E C -1.140 175.157 176.600 -0.504 0.000 0.878 226 E CA -0.677 55.298 56.400 -0.708 0.000 0.759 226 E CB 2.745 31.625 29.700 -1.367 0.000 1.164 226 E HN 0.705 nan 8.360 nan 0.000 0.414 227 A N 2.363 125.071 122.820 -0.187 0.000 2.586 227 A HA 0.581 4.901 4.320 0.000 0.000 0.290 227 A C -2.050 175.771 177.584 0.394 0.000 1.086 227 A CA -0.742 51.370 52.037 0.126 0.000 0.665 227 A CB 0.971 20.031 19.000 0.100 0.000 1.279 227 A HN 0.539 nan 8.150 nan 0.000 0.423 228 F N 1.790 121.888 119.950 0.248 0.000 2.361 228 F HA 0.606 5.133 4.527 0.000 0.000 0.364 228 F C -0.591 175.308 175.800 0.164 0.000 1.117 228 F CA -0.372 57.770 58.000 0.236 0.000 1.071 228 F CB 1.132 40.247 39.000 0.192 0.000 1.188 228 F HN 0.364 nan 8.300 nan 0.000 0.464 229 V N 7.101 126.976 119.914 -0.066 0.000 2.581 229 V HA 0.322 4.442 4.120 0.000 0.000 0.303 229 V C 0.317 176.318 176.094 -0.155 0.000 1.041 229 V CA -0.474 61.799 62.300 -0.044 0.000 0.907 229 V CB 1.476 33.232 31.823 -0.112 0.000 0.994 229 V HN 0.719 nan 8.190 nan 0.000 0.442 230 V N 2.150 122.059 119.914 -0.008 0.000 2.627 230 V HA 0.076 4.196 4.120 0.000 0.000 0.239 230 V C 1.423 177.504 176.094 -0.023 0.000 1.077 230 V CA 0.851 63.161 62.300 0.017 0.000 1.103 230 V CB -0.114 31.786 31.823 0.128 0.000 0.802 230 V HN 0.859 nan 8.190 nan 0.000 0.482 231 N N -0.098 118.592 118.700 -0.017 0.000 2.591 231 N HA 0.186 4.926 4.740 0.000 0.000 0.200 231 N C 0.395 175.871 175.510 -0.057 0.000 1.040 231 N CA 0.585 53.620 53.050 -0.026 0.000 0.911 231 N CB 0.507 38.994 38.487 -0.001 0.000 1.259 231 N HN 0.417 nan 8.380 nan 0.000 0.438 232 K N 0.307 120.670 120.400 -0.061 0.000 2.477 232 K HA 0.607 4.927 4.320 0.000 0.000 0.255 232 K C -1.002 175.542 176.600 -0.093 0.000 0.952 232 K CA -0.459 55.784 56.287 -0.073 0.000 0.826 232 K CB 2.914 35.390 32.500 -0.040 0.000 1.331 232 K HN -0.113 nan 8.250 nan 0.000 0.437 233 I N 2.002 122.508 120.570 -0.106 0.000 2.571 233 I HA 0.312 4.482 4.170 0.000 0.000 0.289 233 I C -1.189 174.893 176.117 -0.058 0.000 1.115 233 I CA -0.792 60.448 61.300 -0.100 0.000 1.045 233 I CB 2.159 40.048 38.000 -0.186 0.000 1.238 233 I HN 0.369 nan 8.210 nan 0.000 0.424 234 K N 5.221 125.605 120.400 -0.027 0.000 2.507 234 K HA 0.834 5.154 4.320 0.000 0.000 0.252 234 K C -1.134 175.467 176.600 0.002 0.000 0.943 234 K CA -0.600 55.679 56.287 -0.014 0.000 0.808 234 K CB 2.789 35.282 32.500 -0.011 0.000 1.142 234 K HN 0.656 nan 8.250 nan 0.000 0.426 235 A N 3.243 126.065 122.820 0.003 0.000 2.359 235 A HA 0.432 4.752 4.320 0.000 0.000 0.303 235 A C -1.178 176.412 177.584 0.009 0.000 1.066 235 A CA -0.747 51.297 52.037 0.012 0.000 0.730 235 A CB 0.942 19.950 19.000 0.015 0.000 1.211 235 A HN 0.740 nan 8.150 nan 0.000 0.439 236 E N 2.184 122.391 120.200 0.011 0.000 2.191 236 E HA 0.521 4.871 4.350 0.000 0.000 0.263 236 E C -1.339 175.265 176.600 0.007 0.000 0.881 236 E CA -0.275 56.129 56.400 0.007 0.000 0.757 236 E CB 2.108 31.811 29.700 0.005 0.000 1.147 236 E HN 0.602 nan 8.360 nan 0.000 0.414 237 I N 2.102 122.675 120.570 0.005 0.000 2.410 237 I HA 0.398 4.568 4.170 0.000 0.000 0.286 237 I C -0.372 175.745 176.117 0.001 0.000 1.009 237 I CA -0.731 60.571 61.300 0.003 0.000 1.111 237 I CB 1.766 39.767 38.000 0.003 0.000 1.262 237 I HN 0.497 nan 8.210 nan 0.000 0.443 238 A N 5.233 128.053 122.820 -0.000 0.000 2.654 238 A HA 0.836 5.156 4.320 0.000 0.000 0.345 238 A C 0.449 178.031 177.584 -0.003 0.000 1.368 238 A CA 0.237 52.273 52.037 -0.002 0.000 0.895 238 A CB 0.102 19.100 19.000 -0.002 0.000 1.143 238 A HN 1.049 nan 8.150 nan 0.000 0.490 239 G N 0.253 109.051 108.800 -0.003 0.000 2.013 239 G HA2 0.180 4.140 3.960 0.000 0.000 0.076 239 G HA3 0.180 4.140 3.960 0.000 0.000 0.076 239 G C -0.315 174.583 174.900 -0.004 0.000 1.053 239 G CA 0.070 45.167 45.100 -0.004 0.000 1.230 239 G HN 1.092 nan 8.290 nan 0.000 0.431 240 S N 0.230 115.926 115.700 -0.006 0.000 2.532 240 S HA 0.764 5.234 4.470 0.000 0.000 0.299 240 S C -0.069 174.525 174.600 -0.009 0.000 1.105 240 S CA 0.147 58.343 58.200 -0.007 0.000 1.018 240 S CB 1.607 64.802 63.200 -0.008 0.000 1.021 240 S HN 1.758 nan 8.310 nan 0.000 0.483 241 G N 0.743 109.538 108.800 -0.007 0.000 2.731 241 G HA2 0.568 4.528 3.960 0.000 0.000 0.298 241 G HA3 0.568 4.528 3.960 0.000 0.000 0.298 241 G C -1.395 173.500 174.900 -0.007 0.000 1.424 241 G CA -0.478 44.616 45.100 -0.010 0.000 1.029 241 G HN 0.573 nan 8.290 nan 0.000 0.518 242 S N 0.830 116.521 115.700 -0.015 0.000 2.659 242 S HA 0.583 5.053 4.470 0.000 0.000 0.312 242 S C -0.731 173.861 174.600 -0.013 0.000 1.114 242 S CA -0.494 57.700 58.200 -0.009 0.000 1.063 242 S CB 1.337 64.528 63.200 -0.014 0.000 0.996 242 S HN 0.654 nan 8.310 nan 0.000 0.478 243 V N 6.597 126.521 119.914 0.017 0.000 2.304 243 V HA 0.425 4.545 4.120 0.000 0.000 0.278 243 V C -0.279 175.870 176.094 0.092 0.000 1.018 243 V CA -0.661 61.662 62.300 0.038 0.000 0.814 243 V CB 1.035 32.896 31.823 0.063 0.000 1.021 243 V HN 0.773 nan 8.190 nan 0.000 0.440 244 K N 5.189 125.622 120.400 0.055 0.000 2.211 244 K HA 0.631 4.951 4.320 0.000 0.000 0.275 244 K C -0.948 175.785 176.600 0.222 0.000 1.024 244 K CA -0.506 55.842 56.287 0.101 0.000 0.887 244 K CB 1.491 34.060 32.500 0.115 0.000 1.084 244 K HN 0.719 nan 8.250 nan 0.000 0.463 245 Y N -0.302 120.096 120.300 0.163 0.000 2.581 245 Y HA 0.585 5.135 4.550 0.000 0.000 0.345 245 Y C -0.946 175.024 175.900 0.117 0.000 1.036 245 Y CA -1.320 56.876 58.100 0.161 0.000 1.042 245 Y CB 1.360 39.838 38.460 0.030 0.000 1.289 245 Y HN 0.253 nan 8.280 nan 0.000 0.471 246 K N 1.467 122.017 120.400 0.250 0.000 2.295 246 K HA 0.774 5.094 4.320 0.000 0.000 0.239 246 K C -0.383 175.970 176.600 -0.413 0.000 0.991 246 K CA -0.620 55.640 56.287 -0.044 0.000 0.845 246 K CB 1.944 34.485 32.500 0.070 0.000 1.197 246 K HN 1.258 nan 8.250 nan 0.000 0.441 247 G N 0.835 109.318 108.800 -0.530 0.000 2.631 247 G HA2 -0.146 3.814 3.960 0.000 0.000 0.504 247 G HA3 -0.146 3.814 3.960 0.000 0.000 0.504 247 G C -1.446 173.384 174.900 -0.116 0.000 1.306 247 G CA -0.777 43.955 45.100 -0.614 0.000 0.897 247 G HN 0.610 nan 8.290 nan 0.000 0.520 248 D N 1.694 122.046 120.400 -0.080 0.000 2.607 248 D HA 0.361 5.001 4.640 0.000 0.000 0.318 248 D C -2.297 173.986 176.300 -0.028 0.000 1.212 248 D CA -0.671 53.335 54.000 0.010 0.000 0.861 248 D CB 1.307 42.120 40.800 0.020 0.000 1.064 248 D HN 0.345 nan 8.370 nan 0.000 0.500 249 P HA 0.154 nan 4.420 nan 0.000 0.276 249 P C 0.549 177.792 177.300 -0.096 0.000 1.230 249 P CA -0.217 62.802 63.100 -0.136 0.000 0.776 249 P CB 1.909 33.442 31.700 -0.278 0.000 0.888 250 Q N 0.570 120.335 119.800 -0.059 0.000 2.391 250 Q HA 0.034 4.374 4.340 0.000 0.000 0.211 250 Q C 0.059 176.035 176.000 -0.040 0.000 0.908 250 Q CA 0.827 56.610 55.803 -0.033 0.000 0.920 250 Q CB 0.097 28.827 28.738 -0.014 0.000 1.056 250 Q HN 0.512 nan 8.270 nan 0.000 0.523 251 D N 0.956 121.323 120.400 -0.054 0.000 2.500 251 D HA 0.266 4.906 4.640 0.000 0.000 0.219 251 D C -0.868 175.390 176.300 -0.069 0.000 1.137 251 D CA -0.108 53.863 54.000 -0.048 0.000 0.946 251 D CB -0.229 40.549 40.800 -0.037 0.000 1.022 251 D HN 0.015 nan 8.370 nan 0.000 0.518 252 I N 3.261 123.794 120.570 -0.061 0.000 2.382 252 I HA 0.241 4.411 4.170 0.000 0.000 0.285 252 I C 0.036 176.133 176.117 -0.032 0.000 1.007 252 I CA -0.643 60.616 61.300 -0.069 0.000 1.142 252 I CB 1.383 39.337 38.000 -0.078 0.000 1.289 252 I HN 0.079 nan 8.210 nan 0.000 0.453 253 Q N 6.640 126.423 119.800 -0.029 0.000 2.345 253 Q HA 0.665 5.005 4.340 0.000 0.000 0.268 253 Q C -1.004 174.991 176.000 -0.008 0.000 1.054 253 Q CA -1.095 54.700 55.803 -0.014 0.000 0.835 253 Q CB 3.294 32.024 28.738 -0.014 0.000 1.339 253 Q HN 0.556 nan 8.270 nan 0.000 0.447 254 K N 0.103 120.502 120.400 -0.001 0.000 2.546 254 K HA 0.588 4.908 4.320 0.000 0.000 0.264 254 K C -1.532 175.070 176.600 0.003 0.000 0.937 254 K CA -1.034 55.255 56.287 0.003 0.000 0.833 254 K CB 2.053 34.559 32.500 0.009 0.000 1.378 254 K HN 0.306 nan 8.250 nan 0.000 0.432 255 K N 2.118 122.520 120.400 0.003 0.000 2.507 255 K HA 0.510 4.830 4.320 0.000 0.000 0.252 255 K C -1.184 175.418 176.600 0.003 0.000 0.943 255 K CA -0.895 55.393 56.287 0.002 0.000 0.808 255 K CB 2.333 34.833 32.500 0.001 0.000 1.142 255 K HN 0.424 nan 8.250 nan 0.000 0.426 259 S N -0.191 115.509 115.700 0.000 0.000 2.614 259 S HA 0.758 5.228 4.470 0.000 0.000 0.288 259 S C -0.361 174.240 174.600 0.002 0.000 1.137 259 S CA 0.041 58.241 58.200 0.001 0.000 0.992 259 S CB 1.672 64.871 63.200 -0.000 0.000 1.026 259 S HN 1.519 nan 8.310 nan 0.000 0.486 260 G N 1.394 110.197 108.800 0.005 0.000 2.746 260 G HA2 0.646 4.606 3.960 0.000 0.000 0.297 260 G HA3 0.646 4.606 3.960 0.000 0.000 0.297 260 G C -1.497 173.411 174.900 0.013 0.000 1.426 260 G CA -0.810 44.295 45.100 0.008 0.000 0.989 260 G HN 0.684 nan 8.290 nan 0.000 0.520 261 K N 0.795 121.205 120.400 0.017 0.000 2.535 261 K HA 0.705 5.026 4.320 0.000 0.000 0.250 261 K C -1.083 175.544 176.600 0.044 0.000 0.948 261 K CA -0.855 55.447 56.287 0.026 0.000 0.796 261 K CB 1.367 33.877 32.500 0.018 0.000 1.216 261 K HN 0.657 nan 8.250 nan 0.000 0.432 262 I N 2.406 123.017 120.570 0.068 0.000 2.371 262 I HA 0.353 4.523 4.170 0.000 0.000 0.282 262 I C 0.121 176.332 176.117 0.156 0.000 1.031 262 I CA -0.445 60.933 61.300 0.129 0.000 1.180 262 I CB 1.205 39.283 38.000 0.130 0.000 1.336 262 I HN 0.835 nan 8.210 nan 0.000 0.467 263 E N 7.045 127.302 120.200 0.095 0.000 2.212 263 E HA 0.354 4.704 4.350 0.000 0.000 0.268 263 E C -1.064 175.309 176.600 -0.378 0.000 0.902 263 E CA -0.910 55.459 56.400 -0.051 0.000 0.779 263 E CB 2.200 31.874 29.700 -0.044 0.000 1.172 263 E HN 0.406 nan 8.360 nan 0.000 0.409 264 K N 3.417 123.482 120.400 -0.559 0.000 2.201 264 K HA 0.323 4.643 4.320 0.000 0.000 0.278 264 K C -0.611 175.742 176.600 -0.411 0.000 1.027 264 K CA -0.656 55.076 56.287 -0.925 0.000 0.909 264 K CB 1.154 33.233 32.500 -0.701 0.000 1.062 264 K HN 0.381 nan 8.250 nan 0.000 0.465 265 V N -0.483 119.226 119.914 -0.340 0.000 2.769 265 V HA 0.665 4.785 4.120 0.000 0.000 0.312 265 V C 0.189 176.178 176.094 -0.176 0.000 1.058 265 V CA -0.656 61.530 62.300 -0.189 0.000 0.952 265 V CB 1.075 32.822 31.823 -0.127 0.000 1.019 265 V HN 0.973 nan 8.190 nan 0.000 0.445 266 E N 0.000 120.121 120.200 -0.132 0.000 2.725 266 E HA 0.000 4.350 4.350 0.000 0.000 0.291 266 E CA 0.000 56.339 56.400 -0.102 0.000 0.976 266 E CB 0.000 29.656 29.700 -0.073 0.000 0.812 266 E HN 0.000 nan 8.360 nan 0.000 0.440