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 1ig0_1_A DATA FIRST_RESID 3 DATA SEQUENCE EECIENPERI KIGTDLINIR NKMNLKELIH PNEDENSTLL ILNQKIDIPR DATA SEQUENCE PLFYKIWKLH DLKVCADGAA NRLYDYLDDD ETLRIKYLPN YIIGDLDSLS DATA SEQUENCE EKVYKYYRKN KVTIIKQTTQ YSTDFTKCVN LISLHFNSPE FRSLISNKDN DATA SEQUENCE LQSNHGIELE KGIHTLYNTM TESLVFSKVT PISLLALGGI GGRFDQTVHS DATA SEQUENCE ITQLYTLSEN ASYFKLCYMT PTDLIFLIKK NGTLIEYDPQ FRNTCIGNCG DATA SEQUENCE LLPIGEATLV KETRGLKWDV KNWPTSVVTG RVSSSNRFVG DNCCFIDTKD DATA SEQUENCE DIILNVEIFV DKLIDFL 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.699 176.600 0.165 0.000 1.382 3 E CA 0.000 56.486 56.400 0.143 0.000 0.976 3 E CB 0.000 29.768 29.700 0.114 0.000 0.812 4 E N 2.072 122.397 120.200 0.207 0.000 2.430 4 E HA 0.706 5.056 4.350 -0.000 0.000 0.279 4 E C -1.544 175.138 176.600 0.137 0.000 1.003 4 E CA -1.069 55.427 56.400 0.161 0.000 0.801 4 E CB 2.159 31.920 29.700 0.102 0.000 1.313 4 E HN 0.404 nan 8.360 nan 0.000 0.459 5 C N 2.189 121.546 119.300 0.096 0.000 2.642 5 C HA 0.744 5.204 4.460 -0.000 0.000 0.344 5 C C -1.265 173.770 174.990 0.075 0.000 1.110 5 C CA -0.361 58.677 59.018 0.033 0.000 1.298 5 C CB -0.131 27.631 27.740 0.037 0.000 1.827 5 C HN 0.749 nan 8.230 nan 0.000 0.467 6 I N 2.109 122.715 120.570 0.060 0.000 2.608 6 I HA 0.617 4.787 4.170 -0.000 0.000 0.295 6 I C -0.572 175.549 176.117 0.007 0.000 1.049 6 I CA -0.428 60.901 61.300 0.048 0.000 1.063 6 I CB 1.882 39.891 38.000 0.014 0.000 1.248 6 I HN 0.715 nan 8.210 nan 0.000 0.424 7 E N 4.990 125.166 120.200 -0.041 0.000 2.089 7 E HA 0.294 4.644 4.350 -0.000 0.000 0.284 7 E C -0.805 175.641 176.600 -0.255 0.000 1.023 7 E CA -0.579 55.642 56.400 -0.297 0.000 0.819 7 E CB 0.777 30.350 29.700 -0.211 0.000 1.076 7 E HN 0.598 nan 8.360 nan 0.000 0.396 8 N N 4.038 122.553 118.700 -0.309 0.000 2.413 8 N HA 0.328 5.068 4.740 -0.000 0.000 0.266 8 N C -2.390 173.001 175.510 -0.198 0.000 1.238 8 N CA -1.386 51.547 53.050 -0.195 0.000 0.972 8 N CB 0.476 38.878 38.487 -0.142 0.000 1.210 8 N HN 0.348 nan 8.380 nan 0.000 0.547 9 P HA 0.072 nan 4.420 nan 0.000 0.272 9 P C 0.612 177.848 177.300 -0.106 0.000 1.240 9 P CA -0.045 62.996 63.100 -0.098 0.000 0.791 9 P CB 0.666 32.331 31.700 -0.058 0.000 0.978 10 E N 0.729 120.878 120.200 -0.086 0.000 2.204 10 E HA -0.133 4.217 4.350 -0.000 0.000 0.195 10 E C 0.056 176.636 176.600 -0.033 0.000 0.990 10 E CA 1.559 57.915 56.400 -0.073 0.000 0.821 10 E CB 0.107 29.777 29.700 -0.050 0.000 0.750 10 E HN 0.157 nan 8.360 nan 0.000 0.477 11 R N -0.071 120.418 120.500 -0.019 0.000 2.564 11 R HA 0.445 4.785 4.340 -0.000 0.000 0.284 11 R C -0.536 175.767 176.300 0.005 0.000 1.031 11 R CA -0.636 55.469 56.100 0.009 0.000 0.904 11 R CB 1.136 31.448 30.300 0.020 0.000 1.199 11 R HN 0.211 nan 8.270 nan 0.000 0.443 12 I N -1.636 118.944 120.570 0.016 0.000 3.279 12 I HA 0.642 4.812 4.170 -0.000 0.000 0.315 12 I C -1.135 174.990 176.117 0.013 0.000 1.225 12 I CA -1.154 60.151 61.300 0.008 0.000 0.947 12 I CB 2.552 40.551 38.000 -0.002 0.000 1.293 12 I HN 0.160 nan 8.210 nan 0.000 0.468 13 K N 4.332 124.733 120.400 0.001 0.000 2.521 13 K HA 0.522 4.842 4.320 -0.000 0.000 0.248 13 K C -0.720 175.871 176.600 -0.015 0.000 0.978 13 K CA -0.752 55.531 56.287 -0.008 0.000 0.947 13 K CB 0.320 32.814 32.500 -0.011 0.000 1.165 13 K HN 0.741 nan 8.250 nan 0.000 0.445 14 I N 0.938 121.498 120.570 -0.016 0.000 2.813 14 I HA 0.400 4.570 4.170 -0.000 0.000 0.287 14 I C 0.588 176.679 176.117 -0.043 0.000 1.196 14 I CA -0.176 61.111 61.300 -0.021 0.000 1.421 14 I CB 0.690 38.684 38.000 -0.010 0.000 1.365 14 I HN 0.575 nan 8.210 nan 0.000 0.591 15 G N 2.803 111.574 108.800 -0.049 0.000 2.528 15 G HA2 0.451 4.411 3.960 -0.000 0.000 0.289 15 G HA3 0.451 4.411 3.960 -0.000 0.000 0.289 15 G C 0.595 175.434 174.900 -0.102 0.000 1.192 15 G CA -0.066 44.997 45.100 -0.063 0.000 0.921 15 G HN 0.900 nan 8.290 nan 0.000 0.512 16 T N -2.392 112.097 114.554 -0.109 0.000 3.044 16 T HA 0.138 4.487 4.350 -0.000 0.000 0.260 16 T C 0.322 174.936 174.700 -0.143 0.000 1.019 16 T CA -0.069 61.938 62.100 -0.156 0.000 0.921 16 T CB 0.228 69.018 68.868 -0.130 0.000 1.053 16 T HN 0.388 nan 8.240 nan 0.000 0.533 17 D N 1.555 121.894 120.400 -0.101 0.000 2.424 17 D HA 0.252 4.892 4.640 -0.000 0.000 0.244 17 D C 1.016 177.265 176.300 -0.085 0.000 1.134 17 D CA -0.118 53.835 54.000 -0.078 0.000 0.881 17 D CB 0.157 40.925 40.800 -0.052 0.000 1.191 17 D HN 0.310 nan 8.370 nan 0.000 0.445 18 L N 1.331 122.511 121.223 -0.071 0.000 4.560 18 L HA -0.249 4.091 4.340 -0.000 0.000 0.415 18 L C -0.153 176.669 176.870 -0.080 0.000 1.123 18 L CA 0.282 55.089 54.840 -0.056 0.000 0.991 18 L CB -2.200 39.839 42.059 -0.033 0.000 2.127 18 L HN 0.510 nan 8.230 nan 0.000 0.765 19 I N -3.937 116.541 120.570 -0.153 0.000 2.608 19 I HA 0.587 4.757 4.170 -0.000 0.000 0.295 19 I C -0.050 175.948 176.117 -0.199 0.000 1.049 19 I CA -0.616 60.536 61.300 -0.247 0.000 1.063 19 I CB 1.927 39.540 38.000 -0.645 0.000 1.248 19 I HN -0.034 nan 8.210 nan 0.000 0.424 20 N N 6.155 124.812 118.700 -0.070 0.000 2.485 20 N HA 0.450 5.190 4.740 -0.000 0.000 0.243 20 N C -0.934 174.642 175.510 0.110 0.000 0.987 20 N CA -0.401 52.659 53.050 0.017 0.000 0.940 20 N CB 1.345 39.874 38.487 0.070 0.000 1.122 20 N HN 0.642 nan 8.380 nan 0.000 0.509 21 I N 3.612 124.212 120.570 0.049 0.000 2.278 21 I HA 0.143 4.313 4.170 -0.000 0.000 0.296 21 I C 1.788 177.981 176.117 0.126 0.000 1.121 21 I CA -0.155 61.244 61.300 0.164 0.000 1.267 21 I CB 0.847 38.885 38.000 0.064 0.000 1.447 21 I HN 0.373 nan 8.210 nan 0.000 0.509 22 R N 4.593 125.184 120.500 0.152 0.000 2.140 22 R HA 0.134 4.474 4.340 -0.000 0.000 0.213 22 R C 0.242 176.588 176.300 0.076 0.000 1.059 22 R CA 0.738 56.895 56.100 0.094 0.000 1.000 22 R CB 0.446 30.799 30.300 0.088 0.000 0.910 22 R HN 0.571 nan 8.270 nan 0.000 0.455 23 N N 0.486 119.239 118.700 0.088 0.000 2.235 23 N HA 0.248 4.988 4.740 -0.000 0.000 0.293 23 N C -1.727 173.824 175.510 0.067 0.000 1.083 23 N CA -0.524 52.564 53.050 0.064 0.000 0.801 23 N CB 2.361 40.880 38.487 0.053 0.000 1.559 23 N HN -0.006 nan 8.380 nan 0.000 0.472 24 K N 1.359 121.784 120.400 0.043 0.000 2.378 24 K HA 0.622 4.942 4.320 -0.000 0.000 0.252 24 K C -0.816 175.792 176.600 0.013 0.000 0.931 24 K CA -0.703 55.602 56.287 0.030 0.000 0.794 24 K CB 2.181 34.689 32.500 0.013 0.000 1.181 24 K HN 0.562 nan 8.250 nan 0.000 0.425 25 M N 0.358 119.962 119.600 0.007 0.000 2.421 25 M HA 0.422 4.902 4.480 -0.000 0.000 0.287 25 M C -1.466 174.819 176.300 -0.026 0.000 1.183 25 M CA -0.648 54.645 55.300 -0.012 0.000 0.916 25 M CB 1.858 34.460 32.600 0.003 0.000 1.701 25 M HN 0.299 nan 8.290 nan 0.000 0.470 26 N N 3.030 121.701 118.700 -0.047 0.000 2.408 26 N HA 0.429 5.169 4.740 -0.000 0.000 0.280 26 N C 0.088 175.572 175.510 -0.044 0.000 1.002 26 N CA -0.367 52.661 53.050 -0.036 0.000 0.907 26 N CB 1.548 40.002 38.487 -0.055 0.000 1.161 26 N HN 1.038 nan 8.380 nan 0.000 0.488 27 L N 3.154 124.402 121.223 0.042 0.000 2.013 27 L HA -0.207 4.133 4.340 -0.000 0.000 0.212 27 L C 2.454 179.340 176.870 0.026 0.000 1.073 27 L CA 1.449 56.320 54.840 0.053 0.000 0.753 27 L CB -0.292 41.945 42.059 0.298 0.000 0.890 27 L HN 0.635 nan 8.230 nan 0.000 0.432 28 K N 0.567 120.952 120.400 -0.026 0.000 2.103 28 K HA -0.222 4.098 4.320 -0.000 0.000 0.207 28 K C 1.824 178.374 176.600 -0.083 0.000 1.048 28 K CA 1.605 57.784 56.287 -0.180 0.000 0.930 28 K CB -0.016 32.261 32.500 -0.371 0.000 0.716 28 K HN 0.349 nan 8.250 nan 0.000 0.444 29 E N 0.442 120.589 120.200 -0.088 0.000 2.401 29 E HA -0.161 4.189 4.350 -0.000 0.000 0.199 29 E C 1.802 178.372 176.600 -0.050 0.000 1.023 29 E CA 0.570 56.928 56.400 -0.070 0.000 0.859 29 E CB -0.023 29.625 29.700 -0.086 0.000 0.780 29 E HN 0.374 nan 8.360 nan 0.000 0.523 30 L N 0.168 121.345 121.223 -0.077 0.000 2.201 30 L HA -0.131 4.209 4.340 -0.000 0.000 0.212 30 L C 2.102 178.985 176.870 0.023 0.000 1.105 30 L CA 0.937 55.725 54.840 -0.086 0.000 0.775 30 L CB -0.076 41.862 42.059 -0.202 0.000 0.913 30 L HN 0.184 nan 8.230 nan 0.000 0.440 31 I N -2.558 118.049 120.570 0.061 0.000 3.039 31 I HA -0.067 4.103 4.170 -0.000 0.000 0.270 31 I C 1.029 177.230 176.117 0.140 0.000 1.150 31 I CA 0.058 61.441 61.300 0.138 0.000 1.448 31 I CB 0.231 38.312 38.000 0.134 0.000 1.197 31 I HN 0.107 nan 8.210 nan 0.000 0.450 32 H N 3.540 122.587 119.070 -0.038 0.000 2.724 32 H HA 0.278 4.834 4.556 0.000 0.000 0.278 32 H C -2.414 172.828 175.328 -0.143 0.000 1.159 32 H CA -2.251 53.737 56.048 -0.099 0.000 1.254 32 H CB 0.724 30.439 29.762 -0.080 0.000 1.412 32 H HN -0.099 nan 8.280 nan 0.000 0.488 33 P HA -0.142 nan 4.420 nan 0.000 0.266 33 P C -0.223 177.092 177.300 0.024 0.000 1.193 33 P CA 0.109 63.174 63.100 -0.059 0.000 0.770 33 P CB 0.503 32.064 31.700 -0.233 0.000 0.836 34 N N 2.463 121.140 118.700 -0.039 0.000 2.479 34 N HA -0.064 4.676 4.740 -0.000 0.000 0.257 34 N C 0.907 176.394 175.510 -0.039 0.000 1.232 34 N CA 0.292 53.311 53.050 -0.051 0.000 0.920 34 N CB 0.439 38.890 38.487 -0.059 0.000 1.105 34 N HN 0.237 nan 8.380 nan 0.000 0.444 35 E N 1.492 121.670 120.200 -0.036 0.000 2.072 35 E HA -0.219 4.131 4.350 -0.000 0.000 0.218 35 E C -0.016 176.565 176.600 -0.031 0.000 1.051 35 E CA 2.114 58.500 56.400 -0.023 0.000 0.880 35 E CB -0.087 29.598 29.700 -0.026 0.000 0.783 35 E HN 0.651 nan 8.360 nan 0.000 0.473 36 D N 0.515 120.892 120.400 -0.039 0.000 2.738 36 D HA 0.080 4.720 4.640 -0.000 0.000 0.246 36 D C -0.426 175.834 176.300 -0.066 0.000 1.270 36 D CA 0.008 53.982 54.000 -0.044 0.000 0.833 36 D CB -0.276 40.504 40.800 -0.034 0.000 1.040 36 D HN 0.407 nan 8.370 nan 0.000 0.487 37 E N -0.567 119.582 120.200 -0.084 0.000 2.221 37 E HA 0.350 4.700 4.350 -0.000 0.000 0.268 37 E C -0.188 176.307 176.600 -0.175 0.000 0.933 37 E CA -0.857 55.471 56.400 -0.120 0.000 0.809 37 E CB 1.467 31.106 29.700 -0.101 0.000 1.190 37 E HN -0.243 nan 8.360 nan 0.000 0.406 38 N N 0.615 119.137 118.700 -0.297 0.000 2.399 38 N HA 0.185 4.925 4.740 -0.000 0.000 0.250 38 N C -0.616 174.680 175.510 -0.357 0.000 1.272 38 N CA 0.156 52.910 53.050 -0.495 0.000 0.928 38 N CB 1.297 39.078 38.487 -1.176 0.000 1.158 38 N HN 0.666 nan 8.380 nan 0.000 0.463 39 S N -1.236 114.306 115.700 -0.263 0.000 2.556 39 S HA 0.711 5.181 4.470 -0.000 0.000 0.271 39 S C -0.965 173.728 174.600 0.154 0.000 1.135 39 S CA -0.734 57.442 58.200 -0.040 0.000 0.858 39 S CB 1.981 65.127 63.200 -0.091 0.000 1.114 39 S HN 0.402 nan 8.310 nan 0.000 0.468 40 T N 1.837 116.537 114.554 0.244 0.000 3.041 40 T HA 0.494 4.844 4.350 -0.000 0.000 0.321 40 T C -1.798 172.902 174.700 0.000 0.000 1.184 40 T CA -0.540 61.664 62.100 0.174 0.000 1.050 40 T CB 1.440 70.444 68.868 0.226 0.000 1.159 40 T HN 0.802 nan 8.240 nan 0.000 0.469 41 L N 4.004 125.113 121.223 -0.189 0.000 2.280 41 L HA 0.761 5.101 4.340 -0.000 0.000 0.287 41 L C -1.237 175.497 176.870 -0.226 0.000 1.023 41 L CA -0.759 53.857 54.840 -0.374 0.000 0.819 41 L CB 0.755 42.520 42.059 -0.489 0.000 1.212 41 L HN 0.586 nan 8.230 nan 0.000 0.420 42 L N 6.786 127.890 121.223 -0.197 0.000 2.272 42 L HA 0.592 4.932 4.340 -0.000 0.000 0.289 42 L C -0.864 175.927 176.870 -0.133 0.000 1.032 42 L CA -0.018 54.713 54.840 -0.182 0.000 0.810 42 L CB 1.030 42.924 42.059 -0.274 0.000 1.205 42 L HN 0.548 nan 8.230 nan 0.000 0.422 43 I N 6.548 127.070 120.570 -0.080 0.000 2.330 43 I HA 0.308 4.478 4.170 -0.000 0.000 0.289 43 I C -0.343 175.751 176.117 -0.038 0.000 1.001 43 I CA -0.460 60.830 61.300 -0.018 0.000 1.193 43 I CB 1.080 39.118 38.000 0.064 0.000 1.345 43 I HN 0.519 nan 8.210 nan 0.000 0.461 44 L N 4.818 126.025 121.223 -0.027 0.000 2.416 44 L HA 0.331 4.671 4.340 -0.000 0.000 0.262 44 L C 0.720 177.603 176.870 0.022 0.000 1.093 44 L CA -0.719 54.114 54.840 -0.012 0.000 0.801 44 L CB 0.572 42.650 42.059 0.032 0.000 1.191 44 L HN 0.502 nan 8.230 nan 0.000 0.459 45 N N 2.213 120.932 118.700 0.031 0.000 2.605 45 N HA 0.063 4.803 4.740 -0.000 0.000 0.282 45 N C -0.959 174.575 175.510 0.039 0.000 1.206 45 N CA 0.369 53.441 53.050 0.038 0.000 1.074 45 N CB -0.068 38.441 38.487 0.037 0.000 1.434 45 N HN 0.531 nan 8.380 nan 0.000 0.506 46 Q N 1.408 121.229 119.800 0.035 0.000 2.426 46 Q HA 0.157 4.497 4.340 -0.000 0.000 0.278 46 Q C -1.255 174.756 176.000 0.020 0.000 1.007 46 Q CA -0.935 54.887 55.803 0.031 0.000 0.850 46 Q CB 1.227 29.985 28.738 0.034 0.000 1.427 46 Q HN 0.354 nan 8.270 nan 0.000 0.391 47 K N 3.170 123.583 120.400 0.022 0.000 2.524 47 K HA 0.062 4.382 4.320 -0.000 0.000 0.279 47 K C -0.629 175.959 176.600 -0.020 0.000 0.993 47 K CA 0.264 56.561 56.287 0.017 0.000 1.030 47 K CB 0.289 32.807 32.500 0.030 0.000 0.891 47 K HN 0.495 nan 8.250 nan 0.000 0.488 48 I N 3.948 124.473 120.570 -0.075 0.000 2.428 48 I HA 0.043 4.213 4.170 -0.000 0.000 0.289 48 I C 0.817 176.863 176.117 -0.117 0.000 1.019 48 I CA 0.131 61.287 61.300 -0.240 0.000 1.351 48 I CB 1.074 38.642 38.000 -0.720 0.000 1.412 48 I HN 0.808 nan 8.210 nan 0.000 0.513 49 D N 6.161 126.513 120.400 -0.079 0.000 2.530 49 D HA 0.049 4.689 4.640 -0.000 0.000 0.253 49 D C 0.180 176.518 176.300 0.063 0.000 1.338 49 D CA -0.246 53.785 54.000 0.051 0.000 0.806 49 D CB 0.204 41.030 40.800 0.043 0.000 1.160 49 D HN 0.427 nan 8.370 nan 0.000 0.514 50 I N 1.671 122.247 120.570 0.010 0.000 2.752 50 I HA 0.161 4.331 4.170 -0.000 0.000 0.287 50 I C -2.107 174.084 176.117 0.122 0.000 1.188 50 I CA -1.315 60.023 61.300 0.062 0.000 1.427 50 I CB 0.824 38.863 38.000 0.066 0.000 1.365 50 I HN -0.246 nan 8.210 nan 0.000 0.585 51 P HA 0.026 nan 4.420 nan 0.000 0.264 51 P C -0.118 177.208 177.300 0.043 0.000 1.183 51 P CA 0.007 63.148 63.100 0.067 0.000 0.763 51 P CB 0.574 32.311 31.700 0.062 0.000 0.807 52 R N 6.557 127.012 120.500 -0.075 0.000 2.096 52 R HA -0.161 4.179 4.340 -0.000 0.000 0.240 52 R C -0.816 175.160 176.300 -0.541 0.000 1.139 52 R CA 2.479 58.374 56.100 -0.343 0.000 0.952 52 R CB -2.138 27.897 30.300 -0.442 0.000 0.854 52 R HN 0.456 nan 8.270 nan 0.000 0.436 53 P HA -0.142 nan 4.420 nan 0.000 0.215 53 P C 1.174 178.490 177.300 0.027 0.000 1.153 53 P CA 0.943 64.004 63.100 -0.066 0.000 0.853 53 P CB -0.091 31.638 31.700 0.048 0.000 0.788 54 L N -1.583 119.673 121.223 0.054 0.000 2.093 54 L HA -0.092 4.247 4.340 -0.000 0.000 0.208 54 L C 2.173 179.121 176.870 0.129 0.000 1.085 54 L CA 1.611 56.519 54.840 0.113 0.000 0.755 54 L CB -1.428 40.706 42.059 0.125 0.000 0.904 54 L HN -0.135 nan 8.230 nan 0.000 0.435 55 F N -0.592 119.331 119.950 -0.045 0.000 2.102 55 F HA -0.281 4.246 4.527 0.000 0.000 0.298 55 F C 2.167 178.041 175.800 0.123 0.000 1.105 55 F CA 1.834 59.832 58.000 -0.004 0.000 1.239 55 F CB -0.647 38.317 39.000 -0.060 0.000 0.991 55 F HN 0.167 nan 8.300 nan 0.000 0.474 56 Y N -0.220 120.121 120.300 0.069 0.000 2.165 56 Y HA -0.318 4.232 4.550 -0.000 0.000 0.286 56 Y C 2.519 178.478 175.900 0.098 0.000 1.155 56 Y CA 0.993 59.102 58.100 0.014 0.000 1.164 56 Y CB -0.474 38.054 38.460 0.114 0.000 0.978 56 Y HN 0.029 nan 8.280 nan 0.000 0.513 57 K N 1.455 122.006 120.400 0.252 0.000 2.002 57 K HA -0.171 4.149 4.320 -0.000 0.000 0.209 57 K C 1.785 178.466 176.600 0.135 0.000 1.048 57 K CA 1.847 58.239 56.287 0.175 0.000 0.930 57 K CB -0.809 31.777 32.500 0.142 0.000 0.714 57 K HN 0.519 nan 8.250 nan 0.000 0.438 58 I N -2.188 118.449 120.570 0.111 0.000 2.493 58 I HA -0.155 4.015 4.170 -0.000 0.000 0.254 58 I C 2.204 178.416 176.117 0.159 0.000 1.160 58 I CA 1.016 62.394 61.300 0.130 0.000 1.445 58 I CB -0.492 37.542 38.000 0.055 0.000 1.086 58 I HN 0.220 nan 8.210 nan 0.000 0.433 59 W N 3.105 124.324 121.300 -0.136 0.000 2.381 59 W HA -0.136 4.524 4.660 0.000 0.000 0.301 59 W C 2.096 178.647 176.519 0.054 0.000 1.205 59 W CA 1.325 58.605 57.345 -0.110 0.000 1.285 59 W CB -0.110 29.228 29.460 -0.203 0.000 1.133 59 W HN 0.088 nan 8.180 nan 0.000 0.521 60 K N 0.776 121.380 120.400 0.341 0.000 2.148 60 K HA -0.065 4.255 4.320 -0.000 0.000 0.204 60 K C 2.017 178.644 176.600 0.045 0.000 1.050 60 K CA 0.943 57.356 56.287 0.209 0.000 0.942 60 K CB -1.003 31.606 32.500 0.180 0.000 0.724 60 K HN 0.331 nan 8.250 nan 0.000 0.446 61 L N 0.251 121.475 121.223 0.002 0.000 2.465 61 L HA -0.075 4.265 4.340 -0.000 0.000 0.224 61 L C 0.029 176.706 176.870 -0.322 0.000 1.145 61 L CA 0.488 55.207 54.840 -0.201 0.000 0.834 61 L CB -0.280 41.599 42.059 -0.299 0.000 0.944 61 L HN 0.125 nan 8.230 nan 0.000 0.451 62 H N -2.093 116.900 119.070 -0.128 0.000 2.524 62 H HA 0.134 4.690 4.556 -0.000 0.000 0.353 62 H C 0.299 175.538 175.328 -0.149 0.000 1.136 62 H CA -0.698 55.268 56.048 -0.136 0.000 1.193 62 H CB 1.836 31.495 29.762 -0.172 0.000 1.558 62 H HN -0.184 nan 8.280 nan 0.000 0.515 63 D N 1.393 121.808 120.400 0.025 0.000 2.092 63 D HA -0.086 4.554 4.640 -0.000 0.000 0.203 63 D C 0.182 176.481 176.300 -0.002 0.000 0.978 63 D CA 0.571 54.596 54.000 0.043 0.000 0.861 63 D CB 0.139 41.029 40.800 0.150 0.000 1.005 63 D HN 0.261 nan 8.370 nan 0.000 0.450 64 L N 0.270 121.542 121.223 0.082 0.000 2.350 64 L HA 0.395 4.735 4.340 -0.000 0.000 0.275 64 L C -0.890 175.888 176.870 -0.154 0.000 1.099 64 L CA -0.118 54.698 54.840 -0.039 0.000 0.808 64 L CB 1.126 43.184 42.059 -0.002 0.000 1.149 64 L HN -0.110 nan 8.230 nan 0.000 0.442 65 K N 3.432 123.686 120.400 -0.244 0.000 2.413 65 K HA 0.679 4.999 4.320 -0.000 0.000 0.257 65 K C -1.486 175.037 176.600 -0.128 0.000 0.946 65 K CA -0.359 55.732 56.287 -0.328 0.000 0.823 65 K CB 2.110 34.190 32.500 -0.701 0.000 1.109 65 K HN 0.315 nan 8.250 nan 0.000 0.427 66 V N 2.536 122.398 119.914 -0.086 0.000 2.588 66 V HA 0.399 4.519 4.120 -0.000 0.000 0.304 66 V C -0.703 175.372 176.094 -0.032 0.000 1.042 66 V CA -0.906 61.382 62.300 -0.021 0.000 0.877 66 V CB 1.915 33.716 31.823 -0.038 0.000 0.996 66 V HN 0.835 nan 8.190 nan 0.000 0.425 67 C N 3.988 123.285 119.300 -0.005 0.000 2.303 67 C HA 0.750 5.210 4.460 -0.000 0.000 0.326 67 C C 0.852 175.834 174.990 -0.013 0.000 1.285 67 C CA -0.713 58.302 59.018 -0.005 0.000 1.675 67 C CB 0.732 28.469 27.740 -0.006 0.000 2.289 67 C HN 0.981 nan 8.230 nan 0.000 0.512 68 A N 3.897 126.700 122.820 -0.029 0.000 2.527 68 A HA 0.455 4.775 4.320 -0.000 0.000 0.313 68 A C 0.797 178.387 177.584 0.010 0.000 1.410 68 A CA 0.291 52.310 52.037 -0.029 0.000 1.060 68 A CB -0.204 18.758 19.000 -0.063 0.000 1.137 68 A HN 1.098 nan 8.150 nan 0.000 0.542 69 D N 2.797 123.213 120.400 0.027 0.000 4.187 69 D HA -0.300 4.340 4.640 -0.000 0.000 0.175 69 D C 1.621 177.957 176.300 0.059 0.000 0.709 69 D CA 3.021 57.049 54.000 0.046 0.000 1.055 69 D CB -1.254 39.567 40.800 0.034 0.000 0.477 69 D HN 0.768 nan 8.370 nan 0.000 0.438 70 G N 0.288 109.120 108.800 0.053 0.000 2.527 70 G HA2 0.046 4.006 3.960 -0.000 0.000 0.219 70 G HA3 0.046 4.006 3.960 -0.000 0.000 0.219 70 G C 1.615 176.559 174.900 0.074 0.000 1.117 70 G CA 2.143 47.280 45.100 0.063 0.000 0.759 70 G HN 0.790 nan 8.290 nan 0.000 0.556 71 A N 0.893 123.749 122.820 0.061 0.000 2.076 71 A HA 0.257 4.577 4.320 -0.000 0.000 0.220 71 A C 2.733 180.376 177.584 0.099 0.000 1.160 71 A CA 1.948 54.024 52.037 0.064 0.000 0.653 71 A CB -0.474 18.548 19.000 0.037 0.000 0.801 71 A HN 0.695 nan 8.150 nan 0.000 0.455 72 A N 0.489 123.372 122.820 0.106 0.000 1.933 72 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 72 A C 1.917 179.682 177.584 0.301 0.000 1.175 72 A CA 1.618 53.748 52.037 0.155 0.000 0.628 72 A CB -0.517 18.574 19.000 0.151 0.000 0.814 72 A HN 0.566 nan 8.150 nan 0.000 0.444 73 N N -0.110 118.717 118.700 0.212 0.000 2.142 73 N HA -0.122 4.618 4.740 -0.000 0.000 0.186 73 N C 1.769 177.412 175.510 0.222 0.000 1.023 73 N CA 1.114 54.281 53.050 0.195 0.000 0.852 73 N CB -0.433 38.121 38.487 0.112 0.000 0.998 73 N HN 0.347 nan 8.380 nan 0.000 0.424 74 R N 0.939 121.538 120.500 0.165 0.000 2.083 74 R HA -0.076 4.264 4.340 -0.000 0.000 0.237 74 R C 2.173 178.573 176.300 0.167 0.000 1.137 74 R CA 0.573 56.752 56.100 0.132 0.000 0.951 74 R CB -1.251 29.093 30.300 0.072 0.000 0.851 74 R HN 0.242 nan 8.270 nan 0.000 0.434 75 L N 0.083 121.431 121.223 0.208 0.000 2.056 75 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 75 L C 2.294 179.354 176.870 0.316 0.000 1.078 75 L CA 1.560 56.549 54.840 0.249 0.000 0.749 75 L CB -0.812 41.427 42.059 0.300 0.000 0.901 75 L HN 0.125 nan 8.230 nan 0.000 0.433 76 Y N 0.321 120.778 120.300 0.262 0.000 2.128 76 Y HA -0.278 4.272 4.550 -0.000 0.000 0.284 76 Y C 2.199 178.114 175.900 0.026 0.000 1.154 76 Y CA 2.225 60.407 58.100 0.136 0.000 1.149 76 Y CB -0.174 38.345 38.460 0.099 0.000 0.976 76 Y HN 0.303 nan 8.280 nan 0.000 0.505 77 D N -1.219 119.332 120.400 0.251 0.000 2.224 77 D HA -0.178 4.462 4.640 -0.000 0.000 0.205 77 D C 1.773 178.094 176.300 0.036 0.000 0.965 77 D CA 1.028 55.101 54.000 0.120 0.000 0.852 77 D CB -0.577 40.316 40.800 0.156 0.000 0.947 77 D HN 0.474 nan 8.370 nan 0.000 0.494 78 Y N 1.207 121.460 120.300 -0.077 0.000 2.181 78 Y HA -0.042 4.508 4.550 0.000 0.000 0.288 78 Y C 0.953 176.726 175.900 -0.211 0.000 1.146 78 Y CA 1.082 59.084 58.100 -0.163 0.000 1.164 78 Y CB -0.138 38.179 38.460 -0.239 0.000 0.982 78 Y HN -0.144 nan 8.280 nan 0.000 0.515 79 L N 2.484 123.566 121.223 -0.235 0.000 2.598 79 L HA 0.185 4.525 4.340 -0.000 0.000 0.241 79 L C -0.103 176.591 176.870 -0.294 0.000 1.244 79 L CA -0.008 54.648 54.840 -0.306 0.000 1.198 79 L CB -0.185 41.781 42.059 -0.155 0.000 1.448 79 L HN 0.263 nan 8.230 nan 0.000 0.406 80 D N -1.518 118.717 120.400 -0.275 0.000 2.462 80 D HA -0.058 4.582 4.640 -0.000 0.000 0.221 80 D C 0.722 176.915 176.300 -0.179 0.000 1.173 80 D CA -0.108 53.751 54.000 -0.236 0.000 0.831 80 D CB 0.261 40.958 40.800 -0.173 0.000 1.001 80 D HN 0.425 nan 8.370 nan 0.000 0.499 81 D N -0.814 119.483 120.400 -0.172 0.000 2.433 81 D HA 0.068 4.708 4.640 -0.000 0.000 0.211 81 D C -0.393 175.851 176.300 -0.093 0.000 1.114 81 D CA -0.111 53.815 54.000 -0.122 0.000 0.837 81 D CB 0.544 41.272 40.800 -0.121 0.000 0.984 81 D HN 0.086 nan 8.370 nan 0.000 0.505 82 D N 0.586 120.925 120.400 -0.102 0.000 2.614 82 D HA 0.003 4.643 4.640 -0.000 0.000 0.203 82 D C 0.458 176.712 176.300 -0.077 0.000 1.312 82 D CA -0.160 53.798 54.000 -0.070 0.000 0.889 82 D CB 1.516 42.293 40.800 -0.039 0.000 1.615 82 D HN -0.130 nan 8.370 nan 0.000 0.567 83 E N 0.758 120.914 120.200 -0.075 0.000 2.153 83 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 83 E C 1.665 178.253 176.600 -0.021 0.000 0.988 83 E CA 1.706 58.064 56.400 -0.070 0.000 0.811 83 E CB 0.177 29.848 29.700 -0.049 0.000 0.746 83 E HN 0.638 nan 8.360 nan 0.000 0.466 84 T N -0.664 113.881 114.554 -0.015 0.000 2.951 84 T HA -0.032 4.318 4.350 -0.000 0.000 0.268 84 T C 1.966 176.668 174.700 0.003 0.000 1.073 84 T CA 0.481 62.578 62.100 -0.005 0.000 1.134 84 T CB -0.157 68.701 68.868 -0.016 0.000 0.884 84 T HN 0.065 nan 8.240 nan 0.000 0.479 85 L N 0.116 121.350 121.223 0.019 0.000 2.162 85 L HA 0.215 4.555 4.340 -0.000 0.000 0.205 85 L C 3.158 180.126 176.870 0.163 0.000 1.086 85 L CA 0.809 55.704 54.840 0.093 0.000 0.778 85 L CB -0.472 41.644 42.059 0.094 0.000 0.928 85 L HN 0.206 nan 8.230 nan 0.000 0.446 86 R N 0.886 121.424 120.500 0.063 0.000 2.096 86 R HA -0.168 4.172 4.340 -0.000 0.000 0.235 86 R C 2.180 178.606 176.300 0.210 0.000 1.127 86 R CA 1.422 57.563 56.100 0.069 0.000 0.968 86 R CB -0.141 30.063 30.300 -0.160 0.000 0.861 86 R HN 0.329 nan 8.270 nan 0.000 0.440 87 I N 0.628 121.303 120.570 0.175 0.000 3.251 87 I HA -0.116 4.054 4.170 -0.000 0.000 0.277 87 I C 1.975 178.123 176.117 0.052 0.000 1.268 87 I CA 0.662 62.066 61.300 0.174 0.000 1.449 87 I CB 0.052 38.121 38.000 0.115 0.000 1.083 87 I HN 0.160 nan 8.210 nan 0.000 0.464 88 K N 0.196 120.575 120.400 -0.035 0.000 2.305 88 K HA -0.090 4.230 4.320 -0.000 0.000 0.199 88 K C -0.288 175.966 176.600 -0.577 0.000 1.047 88 K CA 0.755 56.864 56.287 -0.298 0.000 0.976 88 K CB 0.194 32.443 32.500 -0.418 0.000 0.765 88 K HN 0.262 nan 8.250 nan 0.000 0.474 89 Y N 1.421 121.641 120.300 -0.132 0.000 2.836 89 Y HA 0.305 4.854 4.550 -0.000 0.000 0.359 89 Y C -0.854 175.055 175.900 0.016 0.000 1.060 89 Y CA -0.737 57.106 58.100 -0.429 0.000 1.161 89 Y CB 0.585 38.552 38.460 -0.821 0.000 1.225 89 Y HN -0.151 nan 8.280 nan 0.000 0.621 90 L N 5.122 126.562 121.223 0.363 0.000 2.289 90 L HA 0.488 4.828 4.340 -0.000 0.000 0.285 90 L C -2.077 175.092 176.870 0.499 0.000 1.049 90 L CA -2.077 53.026 54.840 0.439 0.000 0.804 90 L CB 1.151 43.386 42.059 0.293 0.000 1.195 90 L HN 0.227 nan 8.230 nan 0.000 0.428 91 P HA 0.166 nan 4.420 nan 0.000 0.274 91 P C -0.597 176.713 177.300 0.017 0.000 1.237 91 P CA -0.365 62.843 63.100 0.180 0.000 0.793 91 P CB 1.212 32.939 31.700 0.045 0.000 0.977 92 N N -0.113 118.534 118.700 -0.087 0.000 2.250 92 N HA -0.031 4.709 4.740 -0.000 0.000 0.181 92 N C -0.136 175.112 175.510 -0.437 0.000 1.017 92 N CA 1.311 54.187 53.050 -0.290 0.000 0.866 92 N CB -0.286 37.967 38.487 -0.390 0.000 0.985 92 N HN 0.499 nan 8.380 nan 0.000 0.429 93 Y N -0.795 119.450 120.300 -0.091 0.000 2.545 93 Y HA 0.587 5.137 4.550 -0.000 0.000 0.348 93 Y C -0.797 175.067 175.900 -0.060 0.000 1.002 93 Y CA -0.990 57.066 58.100 -0.073 0.000 1.039 93 Y CB 2.112 40.524 38.460 -0.081 0.000 1.271 93 Y HN -0.260 nan 8.280 nan 0.000 0.467 94 I N 3.857 124.523 120.570 0.160 0.000 2.500 94 I HA 0.464 4.634 4.170 -0.000 0.000 0.286 94 I C -1.334 174.848 176.117 0.109 0.000 1.063 94 I CA -0.504 60.851 61.300 0.092 0.000 1.062 94 I CB 2.033 40.081 38.000 0.081 0.000 1.223 94 I HN 0.508 nan 8.210 nan 0.000 0.435 95 I N 5.281 125.889 120.570 0.063 0.000 2.686 95 I HA 0.914 5.084 4.170 -0.000 0.000 0.295 95 I C -0.241 175.895 176.117 0.031 0.000 1.114 95 I CA 0.037 61.364 61.300 0.044 0.000 1.038 95 I CB 2.143 40.138 38.000 -0.008 0.000 1.238 95 I HN 0.727 nan 8.210 nan 0.000 0.420 96 G N 4.472 113.294 108.800 0.036 0.000 2.356 96 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.288 96 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.288 96 G C -0.659 174.262 174.900 0.036 0.000 1.302 96 G CA 0.108 45.227 45.100 0.032 0.000 0.887 96 G HN 0.700 nan 8.290 nan 0.000 0.521 97 D N -0.426 119.991 120.400 0.029 0.000 2.312 97 D HA 0.051 4.691 4.640 -0.000 0.000 0.211 97 D C 1.951 178.258 176.300 0.012 0.000 0.964 97 D CA 1.132 55.146 54.000 0.022 0.000 0.877 97 D CB -0.047 40.763 40.800 0.017 0.000 0.924 97 D HN 1.047 nan 8.370 nan 0.000 0.515 98 L N -1.215 120.020 121.223 0.019 0.000 5.081 98 L HA -0.248 4.092 4.340 -0.000 0.000 0.423 98 L C 0.416 177.276 176.870 -0.016 0.000 1.019 98 L CA 0.927 55.773 54.840 0.009 0.000 1.223 98 L CB -1.556 40.494 42.059 -0.014 0.000 1.940 98 L HN 0.117 nan 8.230 nan 0.000 0.675 99 D N -0.261 120.132 120.400 -0.010 0.000 2.219 99 D HA -0.088 4.552 4.640 -0.000 0.000 0.205 99 D C 1.976 178.274 176.300 -0.004 0.000 0.970 99 D CA 1.623 55.614 54.000 -0.016 0.000 0.851 99 D CB 0.192 40.985 40.800 -0.010 0.000 0.943 99 D HN 0.443 nan 8.370 nan 0.000 0.488 100 S N -0.396 115.310 115.700 0.011 0.000 2.461 100 S HA 0.008 4.478 4.470 -0.000 0.000 0.228 100 S C 0.983 175.602 174.600 0.032 0.000 1.005 100 S CA -0.132 58.081 58.200 0.021 0.000 0.942 100 S CB -0.041 63.176 63.200 0.028 0.000 0.776 100 S HN 0.118 nan 8.310 nan 0.000 0.514 101 L N 3.096 124.343 121.223 0.040 0.000 2.410 101 L HA 0.187 4.527 4.340 -0.000 0.000 0.273 101 L C 0.591 177.487 176.870 0.044 0.000 1.152 101 L CA -0.547 54.333 54.840 0.068 0.000 0.855 101 L CB 0.916 43.045 42.059 0.117 0.000 1.129 101 L HN 0.354 nan 8.230 nan 0.000 0.463 102 S N 1.422 117.146 115.700 0.040 0.000 2.584 102 S HA 0.058 4.528 4.470 -0.000 0.000 0.273 102 S C 0.871 175.497 174.600 0.043 0.000 1.311 102 S CA -0.635 57.573 58.200 0.013 0.000 1.034 102 S CB 1.533 64.717 63.200 -0.028 0.000 0.939 102 S HN 0.768 nan 8.310 nan 0.000 0.513 103 E N 1.822 122.046 120.200 0.039 0.000 2.118 103 E HA -0.267 4.083 4.350 -0.000 0.000 0.195 103 E C 1.876 178.528 176.600 0.086 0.000 0.992 103 E CA 1.476 57.931 56.400 0.091 0.000 0.804 103 E CB -0.146 29.588 29.700 0.058 0.000 0.741 103 E HN 0.817 nan 8.360 nan 0.000 0.458 104 K N 0.132 120.527 120.400 -0.009 0.000 2.032 104 K HA -0.145 4.175 4.320 -0.000 0.000 0.209 104 K C 2.029 178.518 176.600 -0.185 0.000 1.048 104 K CA 1.636 57.868 56.287 -0.091 0.000 0.927 104 K CB 0.012 32.418 32.500 -0.156 0.000 0.712 104 K HN 0.073 nan 8.250 nan 0.000 0.441 105 V N 0.635 120.407 119.914 -0.236 0.000 2.379 105 V HA -0.211 3.909 4.120 -0.000 0.000 0.245 105 V C 2.120 178.281 176.094 0.111 0.000 1.044 105 V CA 1.685 63.844 62.300 -0.234 0.000 1.036 105 V CB -0.674 31.074 31.823 -0.124 0.000 0.664 105 V HN 0.391 nan 8.190 nan 0.000 0.453 106 Y N 1.673 122.008 120.300 0.058 0.000 2.145 106 Y HA -0.278 4.272 4.550 -0.000 0.000 0.286 106 Y C 2.593 178.557 175.900 0.106 0.000 1.145 106 Y CA 2.343 60.513 58.100 0.117 0.000 1.148 106 Y CB -0.264 38.239 38.460 0.072 0.000 0.981 106 Y HN 0.185 nan 8.280 nan 0.000 0.507 107 K N -1.149 119.229 120.400 -0.036 0.000 2.097 107 K HA -0.260 4.060 4.320 -0.000 0.000 0.206 107 K C 2.147 178.687 176.600 -0.099 0.000 1.049 107 K CA 1.569 57.784 56.287 -0.121 0.000 0.933 107 K CB -0.681 31.831 32.500 0.021 0.000 0.717 107 K HN 0.468 nan 8.250 nan 0.000 0.442 108 Y N 0.302 120.500 120.300 -0.170 0.000 2.114 108 Y HA -0.267 4.283 4.550 -0.000 0.000 0.284 108 Y C 1.612 177.388 175.900 -0.206 0.000 1.143 108 Y CA 1.888 59.869 58.100 -0.198 0.000 1.135 108 Y CB -0.481 37.822 38.460 -0.261 0.000 0.980 108 Y HN 0.106 nan 8.280 nan 0.000 0.499 109 Y N -0.319 119.977 120.300 -0.007 0.000 2.373 109 Y HA -0.132 4.418 4.550 0.000 0.000 0.293 109 Y C 2.777 178.576 175.900 -0.168 0.000 1.129 109 Y CA 1.174 59.223 58.100 -0.084 0.000 1.226 109 Y CB -0.223 38.293 38.460 0.093 0.000 1.000 109 Y HN 0.053 nan 8.280 nan 0.000 0.549 110 R N 1.357 121.774 120.500 -0.137 0.000 2.073 110 R HA -0.173 4.167 4.340 -0.000 0.000 0.229 110 R C 2.308 178.514 176.300 -0.158 0.000 1.120 110 R CA 1.605 57.574 56.100 -0.218 0.000 0.967 110 R CB -0.186 29.808 30.300 -0.509 0.000 0.862 110 R HN 0.223 nan 8.270 nan 0.000 0.436 111 K N 0.202 120.490 120.400 -0.187 0.000 2.147 111 K HA -0.102 4.218 4.320 -0.000 0.000 0.205 111 K C 0.727 177.228 176.600 -0.166 0.000 1.049 111 K CA 1.501 57.692 56.287 -0.159 0.000 0.936 111 K CB -0.009 32.394 32.500 -0.161 0.000 0.722 111 K HN 0.203 nan 8.250 nan 0.000 0.446 112 N N 1.352 119.919 118.700 -0.222 0.000 2.322 112 N HA 0.001 4.741 4.740 -0.000 0.000 0.216 112 N C -0.676 174.793 175.510 -0.069 0.000 1.144 112 N CA 0.262 53.204 53.050 -0.180 0.000 0.830 112 N CB 0.674 38.981 38.487 -0.300 0.000 1.034 112 N HN 0.131 nan 8.380 nan 0.000 0.484 113 K N -1.110 119.257 120.400 -0.055 0.000 3.209 113 K HA -0.133 4.187 4.320 -0.000 0.000 0.289 113 K C -0.247 176.348 176.600 -0.009 0.000 1.191 113 K CA 0.238 56.511 56.287 -0.025 0.000 0.851 113 K CB -2.537 29.947 32.500 -0.028 0.000 1.242 113 K HN 0.044 nan 8.250 nan 0.000 0.480 114 V N 1.685 121.611 119.914 0.019 0.000 2.715 114 V HA 0.024 4.144 4.120 -0.000 0.000 0.299 114 V C 1.137 177.236 176.094 0.009 0.000 1.054 114 V CA 0.179 62.485 62.300 0.010 0.000 1.077 114 V CB 1.302 33.163 31.823 0.063 0.000 0.972 114 V HN 0.238 nan 8.190 nan 0.000 0.484 115 T N 6.963 121.469 114.554 -0.079 0.000 2.743 115 T HA 0.393 4.743 4.350 -0.000 0.000 0.290 115 T C -0.001 174.753 174.700 0.089 0.000 0.908 115 T CA 0.220 62.280 62.100 -0.066 0.000 1.092 115 T CB -0.496 68.193 68.868 -0.299 0.000 0.882 115 T HN 0.356 nan 8.240 nan 0.000 0.531 116 I N 4.917 125.618 120.570 0.220 0.000 2.321 116 I HA 0.432 4.602 4.170 -0.000 0.000 0.291 116 I C -0.019 176.280 176.117 0.303 0.000 0.998 116 I CA -0.625 60.828 61.300 0.254 0.000 1.227 116 I CB 1.075 39.251 38.000 0.293 0.000 1.368 116 I HN 0.426 nan 8.210 nan 0.000 0.466 117 I N 6.549 127.255 120.570 0.226 0.000 2.406 117 I HA 0.334 4.504 4.170 -0.000 0.000 0.290 117 I C -0.111 176.090 176.117 0.140 0.000 0.999 117 I CA -0.710 60.715 61.300 0.208 0.000 1.124 117 I CB 1.830 39.924 38.000 0.156 0.000 1.289 117 I HN 0.514 nan 8.210 nan 0.000 0.441 118 K N 5.883 126.359 120.400 0.127 0.000 2.183 118 K HA 0.407 4.727 4.320 -0.000 0.000 0.274 118 K C -0.978 175.656 176.600 0.057 0.000 1.009 118 K CA -0.548 55.787 56.287 0.079 0.000 0.888 118 K CB 0.941 33.480 32.500 0.064 0.000 1.078 118 K HN 0.456 nan 8.250 nan 0.000 0.459 119 Q N 2.756 122.579 119.800 0.039 0.000 2.294 119 Q HA 0.096 4.436 4.340 -0.000 0.000 0.264 119 Q C 0.221 176.249 176.000 0.047 0.000 0.992 119 Q CA -0.306 55.514 55.803 0.030 0.000 0.747 119 Q CB 2.019 30.750 28.738 -0.010 0.000 1.262 119 Q HN 0.952 nan 8.270 nan 0.000 0.452 120 T N -2.249 112.338 114.554 0.055 0.000 3.043 120 T HA -0.017 4.333 4.350 -0.000 0.000 0.263 120 T C 1.111 175.861 174.700 0.084 0.000 1.094 120 T CA 0.473 62.608 62.100 0.058 0.000 1.127 120 T CB 0.121 69.019 68.868 0.051 0.000 0.905 120 T HN 0.406 nan 8.240 nan 0.000 0.490 121 T N 2.434 117.061 114.554 0.121 0.000 2.891 121 T HA -0.031 4.319 4.350 -0.000 0.000 0.296 121 T C 0.608 175.396 174.700 0.147 0.000 1.025 121 T CA 0.061 62.269 62.100 0.180 0.000 1.149 121 T CB 0.229 69.243 68.868 0.243 0.000 1.007 121 T HN 0.248 nan 8.240 nan 0.000 0.528 122 Q N 3.921 123.802 119.800 0.135 0.000 2.201 122 Q HA 0.132 4.472 4.340 -0.000 0.000 0.217 122 Q C -0.131 175.731 176.000 -0.230 0.000 0.860 122 Q CA 0.238 56.011 55.803 -0.050 0.000 0.984 122 Q CB 0.311 28.976 28.738 -0.122 0.000 1.095 122 Q HN 0.889 nan 8.270 nan 0.000 0.477 123 Y N -0.211 120.086 120.300 -0.005 0.000 2.467 123 Y HA 0.145 4.695 4.550 -0.000 0.000 0.250 123 Y C 0.661 176.517 175.900 -0.074 0.000 1.155 123 Y CA -0.349 57.731 58.100 -0.034 0.000 1.249 123 Y CB 0.987 39.431 38.460 -0.027 0.000 1.146 123 Y HN -0.065 nan 8.280 nan 0.000 0.524 124 S N -1.036 114.681 115.700 0.028 0.000 2.541 124 S HA 0.544 5.014 4.470 -0.000 0.000 0.280 124 S C -0.178 174.409 174.600 -0.021 0.000 1.112 124 S CA -0.709 57.468 58.200 -0.038 0.000 0.925 124 S CB 1.696 64.819 63.200 -0.128 0.000 1.067 124 S HN 0.142 nan 8.310 nan 0.000 0.479 125 T N -0.285 114.218 114.554 -0.085 0.000 2.828 125 T HA 0.329 4.679 4.350 -0.000 0.000 0.290 125 T C 0.381 175.098 174.700 0.028 0.000 1.019 125 T CA -0.334 61.688 62.100 -0.130 0.000 1.031 125 T CB 0.202 68.798 68.868 -0.455 0.000 1.001 125 T HN 0.556 nan 8.240 nan 0.000 0.531 126 D N -0.357 120.063 120.400 0.033 0.000 2.219 126 D HA -0.045 4.595 4.640 -0.000 0.000 0.205 126 D C 1.437 177.793 176.300 0.094 0.000 0.970 126 D CA 0.855 54.888 54.000 0.055 0.000 0.851 126 D CB -0.228 40.589 40.800 0.029 0.000 0.943 126 D HN 0.633 nan 8.370 nan 0.000 0.488 127 F N 1.476 121.444 119.950 0.030 0.000 2.102 127 F HA -0.225 4.302 4.527 -0.000 0.000 0.298 127 F C 2.450 178.262 175.800 0.021 0.000 1.105 127 F CA 1.285 59.324 58.000 0.066 0.000 1.239 127 F CB -0.026 39.100 39.000 0.211 0.000 0.991 127 F HN -0.124 nan 8.300 nan 0.000 0.474 128 T N 0.325 115.100 114.554 0.368 0.000 2.746 128 T HA -0.196 4.154 4.350 -0.000 0.000 0.267 128 T C 1.825 176.607 174.700 0.137 0.000 1.039 128 T CA 1.527 63.740 62.100 0.190 0.000 1.142 128 T CB -0.235 68.699 68.868 0.110 0.000 0.866 128 T HN 0.224 nan 8.240 nan 0.000 0.444 129 K N 0.303 120.806 120.400 0.173 0.000 2.063 129 K HA -0.085 4.235 4.320 -0.000 0.000 0.208 129 K C 2.617 179.178 176.600 -0.065 0.000 1.048 129 K CA 1.309 57.632 56.287 0.060 0.000 0.928 129 K CB -0.408 32.108 32.500 0.026 0.000 0.713 129 K HN 0.345 nan 8.250 nan 0.000 0.442 130 C N 0.289 119.549 119.300 -0.066 0.000 2.453 130 C HA -0.090 4.370 4.460 -0.000 0.000 0.277 130 C C 2.788 177.695 174.990 -0.139 0.000 1.262 130 C CA 0.817 59.751 59.018 -0.140 0.000 1.718 130 C CB -0.758 26.849 27.740 -0.222 0.000 2.031 130 C HN 0.433 nan 8.230 nan 0.000 0.480 131 V N 0.419 120.256 119.914 -0.128 0.000 2.427 131 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 131 V C 1.745 177.774 176.094 -0.108 0.000 1.051 131 V CA 2.358 64.554 62.300 -0.173 0.000 1.048 131 V CB -1.198 30.434 31.823 -0.318 0.000 0.666 131 V HN 0.583 nan 8.190 nan 0.000 0.456 132 N N 0.601 119.149 118.700 -0.252 0.000 2.142 132 N HA -0.128 4.612 4.740 -0.000 0.000 0.186 132 N C 1.835 177.265 175.510 -0.133 0.000 1.023 132 N CA 1.436 54.256 53.050 -0.383 0.000 0.852 132 N CB -0.232 38.043 38.487 -0.355 0.000 0.998 132 N HN 0.486 nan 8.380 nan 0.000 0.424 133 L N 1.692 122.794 121.223 -0.203 0.000 2.017 133 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 133 L C 1.882 178.603 176.870 -0.248 0.000 1.073 133 L CA 1.413 56.053 54.840 -0.332 0.000 0.745 133 L CB -0.503 41.343 42.059 -0.356 0.000 0.894 133 L HN 0.152 nan 8.230 nan 0.000 0.432 134 I N -0.992 119.544 120.570 -0.057 0.000 2.208 134 I HA -0.322 3.848 4.170 -0.000 0.000 0.245 134 I C 2.696 179.015 176.117 0.337 0.000 1.097 134 I CA 1.600 62.987 61.300 0.145 0.000 1.363 134 I CB -0.561 37.636 38.000 0.327 0.000 1.051 134 I HN 0.393 nan 8.210 nan 0.000 0.413 135 S N 0.911 116.869 115.700 0.429 0.000 2.356 135 S HA -0.130 4.340 4.470 -0.000 0.000 0.223 135 S C 2.076 176.794 174.600 0.196 0.000 1.032 135 S CA 1.256 59.709 58.200 0.422 0.000 1.005 135 S CB -0.299 63.324 63.200 0.705 0.000 0.867 135 S HN 0.308 nan 8.310 nan 0.000 0.449 136 L N 0.496 121.738 121.223 0.031 0.000 2.042 136 L HA -0.135 4.205 4.340 -0.000 0.000 0.210 136 L C 2.522 179.339 176.870 -0.087 0.000 1.076 136 L CA 1.949 56.662 54.840 -0.212 0.000 0.749 136 L CB -0.708 40.847 42.059 -0.839 0.000 0.893 136 L HN 0.504 nan 8.230 nan 0.000 0.432 137 H N -0.377 118.598 119.070 -0.158 0.000 2.352 137 H HA -0.214 4.342 4.556 -0.000 0.000 0.299 137 H C 1.899 177.149 175.328 -0.130 0.000 1.097 137 H CA 2.131 58.151 56.048 -0.046 0.000 1.311 137 H CB -0.085 29.514 29.762 -0.270 0.000 1.377 137 H HN 0.253 nan 8.280 nan 0.000 0.504 138 F N -0.746 119.254 119.950 0.084 0.000 2.446 138 F HA 0.100 4.627 4.527 0.000 0.000 0.292 138 F C 1.579 177.335 175.800 -0.073 0.000 1.096 138 F CA 0.271 58.262 58.000 -0.014 0.000 1.438 138 F CB 0.271 39.284 39.000 0.022 0.000 1.107 138 F HN 0.183 nan 8.300 nan 0.000 0.546 139 N N -0.909 117.850 118.700 0.098 0.000 2.184 139 N HA 0.047 4.787 4.740 -0.000 0.000 0.206 139 N C -0.081 175.429 175.510 0.000 0.000 1.151 139 N CA 0.307 53.353 53.050 -0.007 0.000 0.878 139 N CB 1.018 39.433 38.487 -0.120 0.000 1.014 139 N HN -0.074 nan 8.380 nan 0.000 0.512 140 S N 1.434 117.157 115.700 0.038 0.000 2.622 140 S HA 0.404 4.874 4.470 -0.000 0.000 0.283 140 S C -2.018 172.635 174.600 0.089 0.000 1.197 140 S CA -1.538 56.703 58.200 0.068 0.000 1.146 140 S CB 1.403 64.668 63.200 0.107 0.000 1.007 140 S HN -0.182 nan 8.310 nan 0.000 0.478 141 P HA -0.086 nan 4.420 nan 0.000 0.215 141 P C 0.929 178.254 177.300 0.041 0.000 1.153 141 P CA 1.078 64.194 63.100 0.027 0.000 0.853 141 P CB 0.231 31.938 31.700 0.012 0.000 0.788 142 E N -1.390 118.847 120.200 0.062 0.000 2.085 142 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 142 E C 1.733 178.386 176.600 0.089 0.000 0.994 142 E CA 1.036 57.475 56.400 0.064 0.000 0.801 142 E CB -1.233 28.510 29.700 0.073 0.000 0.743 142 E HN 0.247 nan 8.360 nan 0.000 0.453 143 F N 1.334 121.284 119.950 0.001 0.000 2.134 143 F HA -0.114 4.413 4.527 0.000 0.000 0.299 143 F C 2.058 177.860 175.800 0.004 0.000 1.097 143 F CA 1.449 59.455 58.000 0.010 0.000 1.264 143 F CB 0.053 39.059 39.000 0.011 0.000 1.001 143 F HN -0.153 nan 8.300 nan 0.000 0.479 144 R N 0.088 120.594 120.500 0.010 0.000 2.105 144 R HA -0.161 4.179 4.340 -0.000 0.000 0.239 144 R C 2.536 178.756 176.300 -0.134 0.000 1.135 144 R CA 1.691 57.732 56.100 -0.099 0.000 0.967 144 R CB -0.785 29.471 30.300 -0.073 0.000 0.861 144 R HN 0.477 nan 8.270 nan 0.000 0.442 145 S N 0.864 116.513 115.700 -0.086 0.000 2.402 145 S HA -0.124 4.346 4.470 -0.000 0.000 0.229 145 S C 1.980 176.523 174.600 -0.095 0.000 1.021 145 S CA 0.769 58.928 58.200 -0.068 0.000 0.974 145 S CB -0.270 62.910 63.200 -0.033 0.000 0.800 145 S HN 0.193 nan 8.310 nan 0.000 0.484 146 L N 1.431 122.565 121.223 -0.149 0.000 2.027 146 L HA 0.086 4.426 4.340 -0.000 0.000 0.206 146 L C 2.223 178.981 176.870 -0.187 0.000 1.074 146 L CA 1.556 56.300 54.840 -0.160 0.000 0.745 146 L CB -0.658 41.283 42.059 -0.197 0.000 0.898 146 L HN 0.243 nan 8.230 nan 0.000 0.433 147 I N -0.349 120.016 120.570 -0.342 0.000 2.252 147 I HA -0.175 3.995 4.170 -0.000 0.000 0.245 147 I C 2.438 178.499 176.117 -0.095 0.000 1.102 147 I CA 1.631 62.779 61.300 -0.254 0.000 1.385 147 I CB -1.567 36.235 38.000 -0.331 0.000 1.064 147 I HN 0.514 nan 8.210 nan 0.000 0.414 148 S N 1.408 117.052 115.700 -0.093 0.000 2.607 148 S HA -0.021 4.449 4.470 -0.000 0.000 0.224 148 S C 0.617 175.202 174.600 -0.025 0.000 0.969 148 S CA -0.408 57.764 58.200 -0.048 0.000 0.927 148 S CB -1.056 62.115 63.200 -0.049 0.000 0.772 148 S HN 0.583 nan 8.310 nan 0.000 0.533 149 N N 1.470 120.158 118.700 -0.021 0.000 2.524 149 N HA 0.483 5.223 4.740 -0.000 0.000 0.283 149 N C -0.558 174.956 175.510 0.005 0.000 1.142 149 N CA -0.452 52.592 53.050 -0.010 0.000 0.984 149 N CB 0.546 39.025 38.487 -0.014 0.000 1.155 149 N HN 0.321 nan 8.380 nan 0.000 0.467 150 K N -1.248 119.151 120.400 -0.000 0.000 2.118 150 K HA 0.559 4.879 4.320 -0.000 0.000 0.264 150 K C 0.687 177.284 176.600 -0.005 0.000 1.000 150 K CA -0.040 56.246 56.287 -0.001 0.000 0.929 150 K CB -1.207 31.291 32.500 -0.004 0.000 1.021 150 K HN 1.420 nan 8.250 nan 0.000 0.463 151 D N 0.028 120.422 120.400 -0.011 0.000 2.914 151 D HA -0.173 4.467 4.640 -0.000 0.000 0.226 151 D C 0.361 176.649 176.300 -0.019 0.000 1.112 151 D CA 1.643 55.634 54.000 -0.015 0.000 0.778 151 D CB -2.233 38.561 40.800 -0.009 0.000 1.095 151 D HN 1.158 nan 8.370 nan 0.000 0.436 152 N N -2.515 116.166 118.700 -0.032 0.000 2.182 152 N HA 0.381 5.121 4.740 -0.000 0.000 0.262 152 N C 1.879 177.301 175.510 -0.147 0.000 1.063 152 N CA 1.276 54.301 53.050 -0.042 0.000 0.787 152 N CB -0.516 37.975 38.487 0.007 0.000 1.699 152 N HN 1.418 nan 8.380 nan 0.000 0.616 153 L N 0.916 122.019 121.223 -0.201 0.000 2.869 153 L HA 0.604 4.944 4.340 -0.000 0.000 0.259 153 L C 1.841 178.527 176.870 -0.306 0.000 1.162 153 L CA 1.810 56.346 54.840 -0.507 0.000 0.975 153 L CB -2.143 39.784 42.059 -0.219 0.000 1.217 153 L HN 0.739 nan 8.230 nan 0.000 0.418 154 Q N -0.917 118.772 119.800 -0.186 0.000 2.093 154 Q HA 0.451 4.791 4.340 -0.000 0.000 0.217 154 Q C 0.875 176.831 176.000 -0.073 0.000 0.785 154 Q CA 0.656 56.401 55.803 -0.096 0.000 1.038 154 Q CB 0.056 28.762 28.738 -0.054 0.000 1.190 154 Q HN 1.442 nan 8.270 nan 0.000 0.468 155 S N -0.845 114.794 115.700 -0.101 0.000 2.686 155 S HA 0.340 4.810 4.470 -0.000 0.000 0.223 155 S C 0.042 174.616 174.600 -0.043 0.000 0.885 155 S CA 0.097 58.267 58.200 -0.049 0.000 1.115 155 S CB -0.524 62.660 63.200 -0.028 0.000 1.459 155 S HN 0.572 nan 8.310 nan 0.000 0.444 156 N N 2.918 121.579 118.700 -0.066 0.000 2.725 156 N HA -0.264 4.476 4.740 -0.000 0.000 0.249 156 N C 0.024 175.598 175.510 0.106 0.000 1.103 156 N CA 1.347 54.412 53.050 0.024 0.000 0.707 156 N CB -2.010 36.523 38.487 0.076 0.000 1.043 156 N HN 0.820 nan 8.380 nan 0.000 0.553 157 H N -3.164 115.929 119.070 0.038 0.000 2.921 157 H HA -0.186 4.370 4.556 0.000 0.000 0.281 157 H C 1.388 176.718 175.328 0.002 0.000 1.165 157 H CA 1.618 57.673 56.048 0.013 0.000 1.151 157 H CB -1.633 28.140 29.762 0.017 0.000 1.311 157 H HN 0.981 nan 8.280 nan 0.000 0.361 158 G N 0.120 108.968 108.800 0.079 0.000 2.160 158 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.251 158 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.251 158 G C 0.206 175.160 174.900 0.090 0.000 1.008 158 G CA 0.388 45.526 45.100 0.064 0.000 0.724 158 G HN 0.531 nan 8.290 nan 0.000 0.514 159 I N 0.592 121.232 120.570 0.118 0.000 2.339 159 I HA 0.253 4.423 4.170 -0.000 0.000 0.290 159 I C 0.686 176.860 176.117 0.095 0.000 0.994 159 I CA -0.971 60.407 61.300 0.131 0.000 1.191 159 I CB 1.546 39.652 38.000 0.177 0.000 1.343 159 I HN 0.031 nan 8.210 nan 0.000 0.458 160 E N 5.322 125.571 120.200 0.081 0.000 2.694 160 E HA -0.109 4.241 4.350 -0.000 0.000 0.250 160 E C 0.736 177.371 176.600 0.059 0.000 0.963 160 E CA 0.089 56.527 56.400 0.064 0.000 0.949 160 E CB 0.782 30.518 29.700 0.061 0.000 0.911 160 E HN 0.535 nan 8.360 nan 0.000 0.500 161 L N 5.752 127.007 121.223 0.053 0.000 2.043 161 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 161 L C 2.242 179.143 176.870 0.050 0.000 1.075 161 L CA 2.344 57.214 54.840 0.050 0.000 0.752 161 L CB -0.329 41.756 42.059 0.043 0.000 0.891 161 L HN 0.733 nan 8.230 nan 0.000 0.432 162 E N 0.187 120.420 120.200 0.055 0.000 2.008 162 E HA -0.206 4.144 4.350 -0.000 0.000 0.191 162 E C 1.017 177.670 176.600 0.088 0.000 0.986 162 E CA 1.607 58.050 56.400 0.070 0.000 0.807 162 E CB 0.101 29.843 29.700 0.069 0.000 0.766 162 E HN 0.611 nan 8.360 nan 0.000 0.450 163 K N -1.727 118.726 120.400 0.088 0.000 2.788 163 K HA 0.279 4.599 4.320 -0.000 0.000 0.190 163 K C 1.208 177.839 176.600 0.052 0.000 1.143 163 K CA 0.294 56.652 56.287 0.119 0.000 1.099 163 K CB 0.721 33.370 32.500 0.248 0.000 0.767 163 K HN 0.136 nan 8.250 nan 0.000 0.466 164 G N 1.731 110.550 108.800 0.031 0.000 2.505 164 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.220 164 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.220 164 G C 1.220 176.131 174.900 0.019 0.000 1.145 164 G CA 1.114 46.242 45.100 0.047 0.000 0.761 164 G HN 0.342 nan 8.290 nan 0.000 0.571 165 I N 0.274 120.787 120.570 -0.095 0.000 2.264 165 I HA -0.149 4.021 4.170 -0.000 0.000 0.248 165 I C 2.475 178.530 176.117 -0.103 0.000 1.111 165 I CA 1.253 62.457 61.300 -0.161 0.000 1.382 165 I CB -0.179 37.640 38.000 -0.302 0.000 1.060 165 I HN 0.220 nan 8.210 nan 0.000 0.418 166 H N -0.683 118.430 119.070 0.072 0.000 2.372 166 H HA 0.010 4.566 4.556 -0.000 0.000 0.301 166 H C 2.224 177.645 175.328 0.155 0.000 1.065 166 H CA 1.797 57.913 56.048 0.112 0.000 1.364 166 H CB -0.997 28.813 29.762 0.081 0.000 1.406 166 H HN 0.287 nan 8.280 nan 0.000 0.521 167 T N 1.987 116.670 114.554 0.215 0.000 2.708 167 T HA -0.077 4.273 4.350 -0.000 0.000 0.266 167 T C 2.448 177.228 174.700 0.133 0.000 1.037 167 T CA 0.889 63.081 62.100 0.153 0.000 1.146 167 T CB -0.352 68.582 68.868 0.111 0.000 0.865 167 T HN 0.153 nan 8.240 nan 0.000 0.435 168 L N -0.462 120.835 121.223 0.124 0.000 2.056 168 L HA -0.066 4.273 4.340 -0.000 0.000 0.207 168 L C 2.412 179.343 176.870 0.101 0.000 1.078 168 L CA 1.472 56.374 54.840 0.104 0.000 0.749 168 L CB -0.620 41.503 42.059 0.106 0.000 0.901 168 L HN 0.263 nan 8.230 nan 0.000 0.433 169 Y N 1.250 121.560 120.300 0.017 0.000 2.145 169 Y HA -0.272 4.278 4.550 -0.000 0.000 0.286 169 Y C 2.292 178.244 175.900 0.088 0.000 1.145 169 Y CA 1.942 60.066 58.100 0.041 0.000 1.148 169 Y CB -0.454 38.049 38.460 0.072 0.000 0.981 169 Y HN 0.209 nan 8.280 nan 0.000 0.507 170 N N -1.063 117.718 118.700 0.134 0.000 2.069 170 N HA -0.195 4.545 4.740 -0.000 0.000 0.191 170 N C 1.632 177.128 175.510 -0.022 0.000 1.031 170 N CA 1.846 54.925 53.050 0.048 0.000 0.852 170 N CB -0.286 38.284 38.487 0.137 0.000 1.018 170 N HN 0.318 nan 8.380 nan 0.000 0.423 171 T N 1.461 116.022 114.554 0.012 0.000 2.720 171 T HA -0.178 4.172 4.350 -0.000 0.000 0.268 171 T C 1.861 176.545 174.700 -0.027 0.000 1.037 171 T CA 1.030 63.133 62.100 0.005 0.000 1.144 171 T CB -0.143 68.743 68.868 0.029 0.000 0.864 171 T HN 0.285 nan 8.240 nan 0.000 0.444 172 M N 0.910 120.476 119.600 -0.057 0.000 2.077 172 M HA -0.130 4.350 4.480 -0.000 0.000 0.261 172 M C 2.182 178.422 176.300 -0.100 0.000 1.070 172 M CA 1.670 56.926 55.300 -0.073 0.000 1.125 172 M CB -0.560 31.992 32.600 -0.081 0.000 1.339 172 M HN 0.116 nan 8.290 nan 0.000 0.409 173 T N 1.005 115.436 114.554 -0.205 0.000 2.897 173 T HA -0.161 4.189 4.350 -0.000 0.000 0.271 173 T C 1.360 176.049 174.700 -0.018 0.000 1.084 173 T CA 1.653 63.680 62.100 -0.123 0.000 1.123 173 T CB -0.464 68.232 68.868 -0.287 0.000 0.865 173 T HN 0.563 nan 8.240 nan 0.000 0.496 174 E N 1.098 121.275 120.200 -0.037 0.000 2.267 174 E HA -0.112 4.238 4.350 -0.000 0.000 0.197 174 E C 2.220 178.801 176.600 -0.032 0.000 0.998 174 E CA 1.425 57.812 56.400 -0.021 0.000 0.830 174 E CB -0.046 29.646 29.700 -0.014 0.000 0.751 174 E HN 0.653 nan 8.360 nan 0.000 0.491 175 S N -0.513 115.167 115.700 -0.032 0.000 2.526 175 S HA 0.150 4.620 4.470 -0.000 0.000 0.220 175 S C 0.741 175.314 174.600 -0.046 0.000 1.017 175 S CA -0.447 57.730 58.200 -0.039 0.000 0.930 175 S CB 0.124 63.307 63.200 -0.028 0.000 0.856 175 S HN -0.011 nan 8.310 nan 0.000 0.497 176 L N 2.564 123.774 121.223 -0.021 0.000 2.456 176 L HA 0.306 4.646 4.340 -0.000 0.000 0.272 176 L C -0.600 176.214 176.870 -0.093 0.000 1.189 176 L CA -0.412 54.435 54.840 0.013 0.000 0.846 176 L CB 0.995 43.153 42.059 0.165 0.000 1.111 176 L HN 0.083 nan 8.230 nan 0.000 0.475 177 V N 4.675 124.555 119.914 -0.056 0.000 2.266 177 V HA 0.114 4.234 4.120 -0.000 0.000 0.271 177 V C 0.888 177.024 176.094 0.070 0.000 1.032 177 V CA -0.298 61.925 62.300 -0.128 0.000 0.806 177 V CB 0.498 32.276 31.823 -0.076 0.000 1.052 177 V HN 0.655 nan 8.190 nan 0.000 0.449 178 F N 1.957 121.969 119.950 0.103 0.000 2.106 178 F HA -0.331 4.196 4.527 -0.000 0.000 0.299 178 F C 2.622 178.491 175.800 0.115 0.000 1.082 178 F CA 1.582 59.694 58.000 0.186 0.000 1.244 178 F CB -0.369 38.753 39.000 0.203 0.000 0.997 178 F HN 0.656 nan 8.300 nan 0.000 0.486 179 S N -0.747 115.095 115.700 0.236 0.000 2.507 179 S HA -0.073 4.397 4.470 -0.000 0.000 0.235 179 S C 1.310 175.961 174.600 0.084 0.000 0.988 179 S CA 0.605 58.887 58.200 0.136 0.000 0.944 179 S CB -0.127 63.123 63.200 0.084 0.000 0.762 179 S HN 0.263 nan 8.310 nan 0.000 0.526 180 K N 0.949 121.393 120.400 0.074 0.000 2.374 180 K HA 0.399 4.719 4.320 -0.000 0.000 0.202 180 K C -0.342 176.260 176.600 0.003 0.000 1.040 180 K CA -0.034 56.269 56.287 0.027 0.000 1.085 180 K CB 0.878 33.382 32.500 0.007 0.000 0.873 180 K HN 0.293 nan 8.250 nan 0.000 0.539 181 V N 2.281 122.206 119.914 0.018 0.000 2.481 181 V HA 0.146 4.266 4.120 -0.000 0.000 0.286 181 V C 0.365 176.407 176.094 -0.088 0.000 1.042 181 V CA -0.552 61.691 62.300 -0.095 0.000 0.928 181 V CB 1.471 33.138 31.823 -0.261 0.000 0.986 181 V HN 0.123 nan 8.190 nan 0.000 0.462 182 T N 7.970 122.445 114.554 -0.131 0.000 2.871 182 T HA 0.113 4.463 4.350 -0.000 0.000 0.296 182 T C -2.243 172.375 174.700 -0.137 0.000 0.998 182 T CA -0.196 61.833 62.100 -0.119 0.000 1.162 182 T CB 0.421 69.207 68.868 -0.137 0.000 0.947 182 T HN 0.493 nan 8.240 nan 0.000 0.536 183 P HA 0.215 nan 4.420 nan 0.000 0.269 183 P C -0.478 176.725 177.300 -0.161 0.000 1.209 183 P CA -0.093 62.968 63.100 -0.066 0.000 0.776 183 P CB 0.412 32.088 31.700 -0.041 0.000 0.876 184 I N 1.272 121.748 120.570 -0.156 0.000 2.420 184 I HA 0.141 4.311 4.170 -0.000 0.000 0.282 184 I C 0.338 176.438 176.117 -0.029 0.000 1.019 184 I CA -0.522 60.652 61.300 -0.210 0.000 1.130 184 I CB 1.376 39.173 38.000 -0.338 0.000 1.262 184 I HN 0.212 nan 8.210 nan 0.000 0.454 185 S N 7.133 122.812 115.700 -0.036 0.000 2.414 185 S HA 0.304 4.774 4.470 -0.000 0.000 0.290 185 S C -0.592 174.082 174.600 0.123 0.000 1.160 185 S CA -0.420 57.799 58.200 0.032 0.000 1.069 185 S CB -0.021 63.171 63.200 -0.014 0.000 1.012 185 S HN 0.402 nan 8.310 nan 0.000 0.510 186 L N 6.940 128.243 121.223 0.133 0.000 2.298 186 L HA 0.675 5.015 4.340 -0.000 0.000 0.284 186 L C -1.078 175.790 176.870 -0.003 0.000 1.013 186 L CA -0.566 54.336 54.840 0.104 0.000 0.824 186 L CB 1.418 43.562 42.059 0.141 0.000 1.221 186 L HN 0.644 nan 8.230 nan 0.000 0.418 187 L N 5.512 126.694 121.223 -0.069 0.000 2.287 187 L HA 0.874 5.213 4.340 -0.000 0.000 0.287 187 L C -0.446 176.309 176.870 -0.191 0.000 1.022 187 L CA -0.136 54.620 54.840 -0.139 0.000 0.814 187 L CB 1.362 43.300 42.059 -0.203 0.000 1.217 187 L HN 0.749 nan 8.230 nan 0.000 0.420 188 A N 6.199 128.917 122.820 -0.171 0.000 2.330 188 A HA 0.790 5.110 4.320 -0.000 0.000 0.327 188 A C -1.197 176.412 177.584 0.042 0.000 1.155 188 A CA -0.570 51.399 52.037 -0.113 0.000 0.803 188 A CB 0.773 19.669 19.000 -0.174 0.000 1.208 188 A HN 0.707 nan 8.150 nan 0.000 0.477 189 L N 1.584 122.828 121.223 0.036 0.000 2.329 189 L HA 0.639 4.979 4.340 -0.000 0.000 0.279 189 L C 1.199 178.118 176.870 0.082 0.000 1.014 189 L CA 0.112 54.994 54.840 0.070 0.000 0.814 189 L CB 1.862 43.944 42.059 0.039 0.000 1.257 189 L HN 1.244 nan 8.230 nan 0.000 0.424 190 G N 1.867 110.721 108.800 0.090 0.000 2.143 190 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.249 190 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.249 190 G C 0.754 175.715 174.900 0.100 0.000 0.981 190 G CA 0.278 45.422 45.100 0.073 0.000 0.665 190 G HN 0.946 nan 8.290 nan 0.000 0.528 191 G N -0.912 107.987 108.800 0.164 0.000 3.042 191 G HA2 0.475 4.435 3.960 -0.000 0.000 0.212 191 G HA3 0.475 4.435 3.960 -0.000 0.000 0.212 191 G C 0.475 175.335 174.900 -0.066 0.000 1.166 191 G CA 0.546 45.732 45.100 0.142 0.000 0.767 191 G HN 0.488 nan 8.290 nan 0.000 0.546 192 I N -0.652 119.885 120.570 -0.054 0.000 2.647 192 I HA 0.547 4.717 4.170 -0.000 0.000 0.295 192 I C 1.019 177.132 176.117 -0.006 0.000 1.078 192 I CA -0.004 61.243 61.300 -0.088 0.000 1.048 192 I CB 1.202 39.128 38.000 -0.124 0.000 1.239 192 I HN 0.254 nan 8.210 nan 0.000 0.421 193 G N 3.416 112.228 108.800 0.020 0.000 2.176 193 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.232 193 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.232 193 G C 0.394 175.331 174.900 0.062 0.000 0.986 193 G CA 0.100 45.231 45.100 0.051 0.000 0.643 193 G HN 1.075 nan 8.290 nan 0.000 0.522 194 G N -0.461 108.376 108.800 0.063 0.000 3.310 194 G HA2 0.573 4.533 3.960 -0.000 0.000 0.176 194 G HA3 0.573 4.533 3.960 -0.000 0.000 0.176 194 G C 0.183 175.137 174.900 0.090 0.000 1.307 194 G CA -0.626 44.512 45.100 0.063 0.000 0.935 194 G HN 0.491 nan 8.290 nan 0.000 0.628 195 R N 0.076 120.618 120.500 0.070 0.000 2.486 195 R HA 0.018 4.358 4.340 -0.000 0.000 0.303 195 R C 0.819 177.189 176.300 0.118 0.000 0.958 195 R CA -0.162 55.988 56.100 0.084 0.000 1.077 195 R CB 0.178 30.506 30.300 0.047 0.000 0.921 195 R HN 0.384 nan 8.270 nan 0.000 0.406 196 F N 3.736 123.678 119.950 -0.013 0.000 2.126 196 F HA -0.254 4.273 4.527 -0.000 0.000 0.299 196 F C 2.064 177.855 175.800 -0.015 0.000 1.096 196 F CA 2.283 60.272 58.000 -0.018 0.000 1.255 196 F CB -0.102 38.886 39.000 -0.020 0.000 0.997 196 F HN 0.660 nan 8.300 nan 0.000 0.479 197 D N -0.923 119.465 120.400 -0.020 0.000 2.263 197 D HA -0.200 4.440 4.640 -0.000 0.000 0.208 197 D C 1.648 177.878 176.300 -0.117 0.000 0.971 197 D CA 0.841 54.778 54.000 -0.105 0.000 0.867 197 D CB -0.584 40.201 40.800 -0.026 0.000 0.929 197 D HN 0.331 nan 8.370 nan 0.000 0.492 198 Q N 0.291 120.046 119.800 -0.075 0.000 2.137 198 Q HA -0.017 4.323 4.340 -0.000 0.000 0.198 198 Q C 2.214 178.162 176.000 -0.087 0.000 0.960 198 Q CA 0.993 56.779 55.803 -0.029 0.000 0.847 198 Q CB -0.621 28.123 28.738 0.010 0.000 0.915 198 Q HN 0.355 nan 8.270 nan 0.000 0.448 199 T N 0.882 115.316 114.554 -0.200 0.000 2.746 199 T HA -0.086 4.264 4.350 -0.000 0.000 0.267 199 T C 2.025 176.505 174.700 -0.367 0.000 1.039 199 T CA 1.268 63.194 62.100 -0.289 0.000 1.142 199 T CB -0.134 68.536 68.868 -0.331 0.000 0.866 199 T HN 0.029 nan 8.240 nan 0.000 0.444 200 V N 1.189 120.831 119.914 -0.453 0.000 2.358 200 V HA -0.191 3.929 4.120 -0.000 0.000 0.246 200 V C 2.362 178.324 176.094 -0.221 0.000 1.047 200 V CA 1.699 63.785 62.300 -0.358 0.000 1.035 200 V CB -0.709 30.897 31.823 -0.361 0.000 0.658 200 V HN 0.643 nan 8.190 nan 0.000 0.452 201 H N 0.181 119.113 119.070 -0.230 0.000 2.353 201 H HA -0.139 4.417 4.556 0.000 0.000 0.300 201 H C 2.429 177.602 175.328 -0.259 0.000 1.090 201 H CA 1.878 57.808 56.048 -0.196 0.000 1.327 201 H CB 0.134 29.809 29.762 -0.144 0.000 1.383 201 H HN 0.425 nan 8.280 nan 0.000 0.508 202 S N 0.715 116.219 115.700 -0.325 0.000 2.370 202 S HA -0.114 4.356 4.470 -0.000 0.000 0.226 202 S C 2.265 176.625 174.600 -0.401 0.000 1.033 202 S CA 1.069 59.018 58.200 -0.419 0.000 1.011 202 S CB -0.092 62.841 63.200 -0.444 0.000 0.852 202 S HN 0.345 nan 8.310 nan 0.000 0.457 203 I N 2.262 122.627 120.570 -0.342 0.000 2.286 203 I HA -0.144 4.026 4.170 -0.000 0.000 0.248 203 I C 2.886 178.941 176.117 -0.102 0.000 1.115 203 I CA 1.851 63.035 61.300 -0.193 0.000 1.392 203 I CB -2.173 35.744 38.000 -0.138 0.000 1.065 203 I HN 0.464 nan 8.210 nan 0.000 0.418 204 T N -1.127 113.313 114.554 -0.189 0.000 2.833 204 T HA -0.204 4.146 4.350 -0.000 0.000 0.269 204 T C 1.755 176.335 174.700 -0.200 0.000 1.054 204 T CA 0.944 62.966 62.100 -0.130 0.000 1.135 204 T CB -0.265 68.463 68.868 -0.234 0.000 0.869 204 T HN 0.246 nan 8.240 nan 0.000 0.466 205 Q N 0.984 120.522 119.800 -0.437 0.000 2.124 205 Q HA 0.061 4.401 4.340 -0.000 0.000 0.202 205 Q C 2.490 178.335 176.000 -0.258 0.000 0.977 205 Q CA 1.087 56.606 55.803 -0.472 0.000 0.850 205 Q CB -0.569 27.637 28.738 -0.887 0.000 0.901 205 Q HN 0.584 nan 8.270 nan 0.000 0.429 206 L N -0.908 120.208 121.223 -0.178 0.000 2.083 206 L HA -0.211 4.129 4.340 -0.000 0.000 0.209 206 L C 2.180 178.918 176.870 -0.221 0.000 1.083 206 L CA 1.332 56.060 54.840 -0.186 0.000 0.752 206 L CB -0.513 41.414 42.059 -0.220 0.000 0.899 206 L HN 0.204 nan 8.230 nan 0.000 0.433 207 Y N -0.141 120.097 120.300 -0.103 0.000 2.206 207 Y HA -0.198 4.352 4.550 -0.000 0.000 0.292 207 Y C 3.099 178.950 175.900 -0.080 0.000 1.123 207 Y CA 1.592 59.644 58.100 -0.079 0.000 1.142 207 Y CB -0.751 37.662 38.460 -0.079 0.000 1.006 207 Y HN 0.248 nan 8.280 nan 0.000 0.518 208 T N -1.147 113.439 114.554 0.053 0.000 2.746 208 T HA -0.179 4.171 4.350 -0.000 0.000 0.267 208 T C 1.860 176.534 174.700 -0.044 0.000 1.039 208 T CA 1.315 63.412 62.100 -0.005 0.000 1.142 208 T CB -0.822 68.014 68.868 -0.053 0.000 0.866 208 T HN 0.266 nan 8.240 nan 0.000 0.444 209 L N 1.097 122.254 121.223 -0.110 0.000 2.046 209 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 209 L C 3.210 180.003 176.870 -0.128 0.000 1.077 209 L CA 1.395 56.142 54.840 -0.154 0.000 0.747 209 L CB -0.783 41.146 42.059 -0.217 0.000 0.896 209 L HN 0.356 nan 8.230 nan 0.000 0.432 210 S N -0.519 115.137 115.700 -0.073 0.000 2.419 210 S HA -0.234 4.236 4.470 -0.000 0.000 0.235 210 S C 1.847 176.456 174.600 0.015 0.000 1.019 210 S CA 1.882 60.062 58.200 -0.034 0.000 0.982 210 S CB 0.027 63.217 63.200 -0.016 0.000 0.789 210 S HN 0.451 nan 8.310 nan 0.000 0.490 211 E N 0.880 121.103 120.200 0.039 0.000 2.162 211 E HA 0.161 4.511 4.350 -0.000 0.000 0.193 211 E C 1.311 178.017 176.600 0.177 0.000 0.953 211 E CA 0.987 57.451 56.400 0.107 0.000 0.849 211 E CB -0.140 29.619 29.700 0.099 0.000 0.810 211 E HN 0.697 nan 8.360 nan 0.000 0.470 212 N N -0.792 117.967 118.700 0.099 0.000 2.205 212 N HA 0.311 5.051 4.740 -0.000 0.000 0.201 212 N C -0.523 174.897 175.510 -0.150 0.000 1.128 212 N CA 0.453 53.612 53.050 0.182 0.000 0.867 212 N CB 1.396 39.980 38.487 0.162 0.000 0.996 212 N HN 0.083 nan 8.380 nan 0.000 0.503 213 A N 0.040 122.511 122.820 -0.582 0.000 3.367 213 A HA 0.229 4.549 4.320 -0.000 0.000 0.208 213 A C 0.681 177.633 177.584 -1.054 0.000 1.043 213 A CA -0.491 50.875 52.037 -1.118 0.000 1.079 213 A CB -0.401 18.363 19.000 -0.392 0.000 1.314 213 A HN 0.015 nan 8.150 nan 0.000 0.668 214 S N -0.191 115.013 115.700 -0.827 0.000 2.461 214 S HA -0.253 4.217 4.470 -0.000 0.000 0.246 214 S C 1.609 176.086 174.600 -0.206 0.000 1.007 214 S CA 2.179 60.214 58.200 -0.275 0.000 0.976 214 S CB -0.769 62.477 63.200 0.076 0.000 0.763 214 S HN 1.006 nan 8.310 nan 0.000 0.508 215 Y N -0.747 119.452 120.300 -0.169 0.000 2.509 215 Y HA 0.331 4.881 4.550 -0.000 0.000 0.293 215 Y C 0.560 176.356 175.900 -0.174 0.000 1.133 215 Y CA -0.711 57.300 58.100 -0.150 0.000 1.283 215 Y CB -0.997 37.342 38.460 -0.202 0.000 1.001 215 Y HN 0.066 nan 8.280 nan 0.000 0.555 216 F N 2.552 122.248 119.950 -0.423 0.000 2.429 216 F HA 0.319 4.846 4.527 -0.000 0.000 0.348 216 F C 0.447 176.165 175.800 -0.136 0.000 1.109 216 F CA -0.386 57.480 58.000 -0.223 0.000 1.232 216 F CB 0.792 39.613 39.000 -0.300 0.000 1.157 216 F HN -0.143 nan 8.300 nan 0.000 0.564 217 K N 5.022 125.513 120.400 0.152 0.000 2.592 217 K HA 0.287 4.607 4.320 -0.000 0.000 0.212 217 K C -1.358 175.275 176.600 0.055 0.000 1.013 217 K CA -0.761 55.565 56.287 0.064 0.000 1.034 217 K CB 1.454 33.970 32.500 0.026 0.000 1.292 217 K HN 0.360 nan 8.250 nan 0.000 0.521 218 L N 2.055 123.287 121.223 0.015 0.000 2.326 218 L HA 0.432 4.772 4.340 -0.000 0.000 0.278 218 L C -0.945 175.880 176.870 -0.076 0.000 1.092 218 L CA -0.146 54.651 54.840 -0.073 0.000 0.810 218 L CB 1.249 43.215 42.059 -0.156 0.000 1.153 218 L HN 0.722 nan 8.230 nan 0.000 0.439 219 C N 4.789 124.006 119.300 -0.138 0.000 2.701 219 C HA 0.541 5.001 4.460 -0.000 0.000 0.336 219 C C -1.048 173.866 174.990 -0.126 0.000 1.123 219 C CA -0.757 58.244 59.018 -0.029 0.000 1.326 219 C CB 0.411 28.162 27.740 0.018 0.000 1.833 219 C HN 0.742 nan 8.230 nan 0.000 0.473 220 Y N 4.639 125.010 120.300 0.119 0.000 2.323 220 Y HA 0.575 5.125 4.550 -0.000 0.000 0.331 220 Y C 0.473 176.424 175.900 0.086 0.000 1.092 220 Y CA -0.315 57.839 58.100 0.090 0.000 1.150 220 Y CB 1.319 39.825 38.460 0.077 0.000 1.200 220 Y HN 0.666 nan 8.280 nan 0.000 0.472 221 M N 4.665 124.389 119.600 0.206 0.000 2.125 221 M HA 0.409 4.889 4.480 -0.000 0.000 0.321 221 M C -0.743 175.634 176.300 0.128 0.000 0.983 221 M CA -0.301 55.085 55.300 0.143 0.000 0.934 221 M CB 0.887 33.546 32.600 0.098 0.000 1.542 221 M HN 0.837 nan 8.290 nan 0.000 0.424 222 T N 1.337 115.954 114.554 0.105 0.000 2.905 222 T HA 0.655 5.005 4.350 -0.000 0.000 0.283 222 T C -2.450 172.286 174.700 0.060 0.000 1.031 222 T CA -1.506 60.639 62.100 0.076 0.000 1.002 222 T CB 1.286 70.190 68.868 0.060 0.000 1.200 222 T HN 0.445 nan 8.240 nan 0.000 0.560 223 P HA 0.057 nan 4.420 nan 0.000 0.228 223 P C 1.073 178.402 177.300 0.048 0.000 1.151 223 P CA 1.100 64.230 63.100 0.051 0.000 0.770 223 P CB 0.020 31.747 31.700 0.044 0.000 0.786 224 T N -7.379 107.195 114.554 0.034 0.000 2.993 224 T HA 0.219 4.569 4.350 -0.000 0.000 0.260 224 T C 0.054 174.741 174.700 -0.022 0.000 0.939 224 T CA -0.296 61.811 62.100 0.012 0.000 0.886 224 T CB 0.121 68.998 68.868 0.015 0.000 1.209 224 T HN -0.076 nan 8.240 nan 0.000 0.518 225 D N 0.028 120.431 120.400 0.006 0.000 2.559 225 D HA 0.658 5.298 4.640 -0.000 0.000 0.250 225 D C -1.543 174.801 176.300 0.073 0.000 1.135 225 D CA -0.687 53.319 54.000 0.010 0.000 0.955 225 D CB 2.054 42.857 40.800 0.005 0.000 1.442 225 D HN 0.066 nan 8.370 nan 0.000 0.471 226 L N 1.495 122.787 121.223 0.115 0.000 2.325 226 L HA 0.572 4.911 4.340 -0.000 0.000 0.281 226 L C -1.012 176.036 176.870 0.297 0.000 1.004 226 L CA -0.630 54.346 54.840 0.228 0.000 0.823 226 L CB 1.106 43.322 42.059 0.260 0.000 1.236 226 L HN 0.258 nan 8.230 nan 0.000 0.415 227 I N 4.492 125.257 120.570 0.326 0.000 2.418 227 I HA 0.505 4.675 4.170 -0.000 0.000 0.287 227 I C -0.644 175.686 176.117 0.355 0.000 1.008 227 I CA -0.509 60.922 61.300 0.218 0.000 1.104 227 I CB 1.329 39.413 38.000 0.141 0.000 1.264 227 I HN 0.422 nan 8.210 nan 0.000 0.438 228 F N 4.579 124.566 119.950 0.063 0.000 2.745 228 F HA 0.692 5.218 4.527 -0.001 0.000 0.316 228 F C -1.638 174.138 175.800 -0.040 0.000 1.155 228 F CA -1.235 56.776 58.000 0.019 0.000 0.937 228 F CB 1.403 40.415 39.000 0.020 0.000 1.361 228 F HN 0.244 nan 8.300 nan 0.000 0.472 229 L N 2.539 123.799 121.223 0.062 0.000 2.325 229 L HA 0.641 4.981 4.340 -0.000 0.000 0.279 229 L C -1.209 175.691 176.870 0.049 0.000 1.054 229 L CA -0.845 53.937 54.840 -0.097 0.000 0.804 229 L CB 1.186 43.134 42.059 -0.184 0.000 1.200 229 L HN 0.538 nan 8.230 nan 0.000 0.436 230 I N 4.305 124.855 120.570 -0.033 0.000 2.404 230 I HA 0.345 4.515 4.170 -0.000 0.000 0.293 230 I C -0.062 176.060 176.117 0.008 0.000 0.992 230 I CA -0.616 60.705 61.300 0.035 0.000 1.149 230 I CB 1.702 39.704 38.000 0.004 0.000 1.315 230 I HN 0.661 nan 8.210 nan 0.000 0.446 231 K N 5.399 125.816 120.400 0.028 0.000 2.237 231 K HA 0.188 4.508 4.320 -0.000 0.000 0.270 231 K C 0.332 176.939 176.600 0.011 0.000 1.015 231 K CA -0.577 55.724 56.287 0.024 0.000 0.949 231 K CB 1.217 33.738 32.500 0.036 0.000 0.976 231 K HN 0.537 nan 8.250 nan 0.000 0.472 232 K N 1.425 121.837 120.400 0.021 0.000 2.156 232 K HA 0.020 4.340 4.320 -0.000 0.000 0.242 232 K C -0.095 176.515 176.600 0.016 0.000 1.033 232 K CA -0.472 55.825 56.287 0.016 0.000 0.878 232 K CB 0.258 32.778 32.500 0.033 0.000 1.057 232 K HN 0.542 nan 8.250 nan 0.000 0.505 233 N N -0.643 118.067 118.700 0.016 0.000 2.747 233 N HA -0.149 4.591 4.740 -0.000 0.000 0.249 233 N C -0.282 175.266 175.510 0.062 0.000 1.107 233 N CA 1.561 54.636 53.050 0.041 0.000 0.707 233 N CB -1.632 36.887 38.487 0.053 0.000 1.054 233 N HN 1.135 nan 8.380 nan 0.000 0.555 234 G N -0.807 107.980 108.800 -0.021 0.000 2.798 234 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.658 234 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.658 234 G C -0.560 174.343 174.900 0.005 0.000 1.148 234 G CA -0.143 44.952 45.100 -0.009 0.000 1.200 234 G HN 0.295 nan 8.290 nan 0.000 0.519 235 T N 2.169 116.586 114.554 -0.229 0.000 2.812 235 T HA 0.576 4.926 4.350 -0.000 0.000 0.282 235 T C -0.163 174.531 174.700 -0.011 0.000 0.990 235 T CA -0.516 61.554 62.100 -0.049 0.000 0.960 235 T CB 1.802 70.649 68.868 -0.035 0.000 0.948 235 T HN 0.870 nan 8.240 nan 0.000 0.438 236 L N 5.261 126.566 121.223 0.137 0.000 2.257 236 L HA 0.581 4.921 4.340 -0.000 0.000 0.290 236 L C -0.764 176.132 176.870 0.043 0.000 1.044 236 L CA -0.344 54.589 54.840 0.155 0.000 0.810 236 L CB 0.211 42.363 42.059 0.154 0.000 1.193 236 L HN 0.617 nan 8.230 nan 0.000 0.425 237 I N 5.236 125.812 120.570 0.009 0.000 2.325 237 I HA 0.256 4.426 4.170 -0.000 0.000 0.291 237 I C 0.049 176.067 176.117 -0.164 0.000 1.019 237 I CA -0.250 61.044 61.300 -0.009 0.000 1.302 237 I CB 0.643 38.665 38.000 0.037 0.000 1.401 237 I HN 0.616 nan 8.210 nan 0.000 0.485 238 E N 6.752 126.865 120.200 -0.144 0.000 2.212 238 E HA 0.643 4.993 4.350 -0.000 0.000 0.270 238 E C -1.607 174.899 176.600 -0.157 0.000 0.956 238 E CA -0.780 55.434 56.400 -0.309 0.000 0.825 238 E CB 2.245 31.840 29.700 -0.176 0.000 1.167 238 E HN 0.482 nan 8.360 nan 0.000 0.400 239 Y N -1.863 118.432 120.300 -0.010 0.000 2.521 239 Y HA 0.192 4.742 4.550 0.001 0.000 0.326 239 Y C -1.073 174.889 175.900 0.104 0.000 1.176 239 Y CA -1.476 56.677 58.100 0.090 0.000 1.079 239 Y CB 0.499 39.038 38.460 0.132 0.000 1.341 239 Y HN 0.394 nan 8.280 nan 0.000 0.456 240 D N 3.874 124.485 120.400 0.351 0.000 2.425 240 D HA 0.112 4.752 4.640 -0.000 0.000 0.247 240 D C -1.824 174.684 176.300 0.346 0.000 1.147 240 D CA -1.173 52.991 54.000 0.272 0.000 0.879 240 D CB 1.772 42.721 40.800 0.249 0.000 1.179 240 D HN 0.385 nan 8.370 nan 0.000 0.456 241 P HA -0.215 nan 4.420 nan 0.000 0.215 241 P C 1.213 178.626 177.300 0.189 0.000 1.163 241 P CA 1.528 64.763 63.100 0.225 0.000 0.894 241 P CB 0.188 31.980 31.700 0.154 0.000 0.791 242 Q N -1.323 118.611 119.800 0.223 0.000 2.084 242 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 242 Q C 1.913 177.997 176.000 0.141 0.000 0.978 242 Q CA 1.509 57.464 55.803 0.252 0.000 0.844 242 Q CB -1.367 27.601 28.738 0.383 0.000 0.898 242 Q HN 0.137 nan 8.270 nan 0.000 0.426 243 F N 0.940 120.841 119.950 -0.081 0.000 2.095 243 F HA -0.171 4.355 4.527 -0.000 0.000 0.298 243 F C 2.212 177.786 175.800 -0.378 0.000 1.104 243 F CA 1.902 59.544 58.000 -0.597 0.000 1.232 243 F CB -0.386 38.472 39.000 -0.236 0.000 0.987 243 F HN 0.087 nan 8.300 nan 0.000 0.475 244 R N 0.939 121.263 120.500 -0.294 0.000 2.075 244 R HA -0.148 4.192 4.340 -0.000 0.000 0.232 244 R C 1.814 177.962 176.300 -0.254 0.000 1.126 244 R CA 1.741 57.595 56.100 -0.410 0.000 0.963 244 R CB -0.994 29.119 30.300 -0.312 0.000 0.858 244 R HN 0.351 nan 8.270 nan 0.000 0.435 245 N N -0.242 118.399 118.700 -0.099 0.000 2.244 245 N HA -0.081 4.659 4.740 -0.000 0.000 0.183 245 N C 1.386 176.897 175.510 0.001 0.000 1.016 245 N CA 1.723 54.763 53.050 -0.018 0.000 0.866 245 N CB -0.145 38.366 38.487 0.040 0.000 0.980 245 N HN 0.264 nan 8.380 nan 0.000 0.430 246 T N -0.718 113.803 114.554 -0.055 0.000 3.033 246 T HA 0.079 4.429 4.350 -0.000 0.000 0.248 246 T C 1.883 176.624 174.700 0.068 0.000 1.040 246 T CA 0.363 62.475 62.100 0.020 0.000 1.133 246 T CB 0.170 69.106 68.868 0.113 0.000 0.895 246 T HN 0.301 nan 8.240 nan 0.000 0.465 247 C N 0.711 119.885 119.300 -0.210 0.000 3.065 247 C HA 0.526 4.986 4.460 -0.000 0.000 0.285 247 C C 0.771 175.475 174.990 -0.477 0.000 1.257 247 C CA -0.889 58.006 59.018 -0.206 0.000 1.691 247 C CB -0.359 27.089 27.740 -0.486 0.000 2.089 247 C HN 0.423 nan 8.230 nan 0.000 0.630 248 I N 0.833 121.099 120.570 -0.506 0.000 2.412 248 I HA 0.536 4.706 4.170 -0.000 0.000 0.296 248 I C 0.939 176.761 176.117 -0.492 0.000 0.987 248 I CA 0.085 61.021 61.300 -0.607 0.000 1.180 248 I CB 1.529 39.240 38.000 -0.482 0.000 1.340 248 I HN 0.264 nan 8.210 nan 0.000 0.455 249 G N 4.696 113.097 108.800 -0.664 0.000 3.441 249 G HA2 0.279 4.239 3.960 -0.000 0.000 0.195 249 G HA3 0.279 4.239 3.960 -0.000 0.000 0.195 249 G C -0.113 174.637 174.900 -0.251 0.000 1.633 249 G CA -0.427 44.504 45.100 -0.283 0.000 0.895 249 G HN 0.622 nan 8.290 nan 0.000 0.654 250 N N -1.339 117.241 118.700 -0.201 0.000 2.364 250 N HA 0.487 5.227 4.740 -0.000 0.000 0.264 250 N C -0.382 174.929 175.510 -0.331 0.000 1.263 250 N CA 0.108 53.031 53.050 -0.211 0.000 0.959 250 N CB 1.262 39.687 38.487 -0.102 0.000 1.204 250 N HN 0.790 nan 8.380 nan 0.000 0.550 251 C N -2.292 116.817 119.300 -0.318 0.000 3.288 251 C HA 0.928 5.388 4.460 -0.000 0.000 0.318 251 C C -0.436 174.439 174.990 -0.192 0.000 1.356 251 C CA -0.741 58.077 59.018 -0.334 0.000 1.359 251 C CB 0.854 28.220 27.740 -0.623 0.000 1.688 251 C HN 0.736 nan 8.230 nan 0.000 0.467 252 G N 0.943 109.654 108.800 -0.149 0.000 2.719 252 G HA2 0.641 4.601 3.960 -0.000 0.000 0.298 252 G HA3 0.641 4.601 3.960 -0.000 0.000 0.298 252 G C -1.986 172.866 174.900 -0.080 0.000 1.411 252 G CA -0.608 44.434 45.100 -0.096 0.000 0.991 252 G HN 0.769 nan 8.290 nan 0.000 0.509 253 L N 1.931 123.130 121.223 -0.040 0.000 2.259 253 L HA 0.462 4.802 4.340 -0.000 0.000 0.288 253 L C -0.033 176.842 176.870 0.008 0.000 1.051 253 L CA -0.146 54.683 54.840 -0.019 0.000 0.824 253 L CB 1.057 43.125 42.059 0.015 0.000 1.206 253 L HN 0.333 nan 8.230 nan 0.000 0.429 254 L N 6.014 127.227 121.223 -0.017 0.000 2.295 254 L HA 0.446 4.786 4.340 -0.000 0.000 0.281 254 L C -1.988 174.906 176.870 0.040 0.000 1.018 254 L CA -1.416 53.429 54.840 0.007 0.000 0.841 254 L CB 1.391 43.438 42.059 -0.020 0.000 1.218 254 L HN 0.385 nan 8.230 nan 0.000 0.424 255 P HA 0.187 nan 4.420 nan 0.000 0.225 255 P C -0.011 177.327 177.300 0.063 0.000 1.813 255 P CA -0.122 63.024 63.100 0.076 0.000 1.013 255 P CB -0.068 31.664 31.700 0.053 0.000 1.961 256 I N 0.941 121.574 120.570 0.105 0.000 2.533 256 I HA 0.130 4.300 4.170 -0.000 0.000 0.284 256 I C 1.647 177.753 176.117 -0.018 0.000 1.109 256 I CA 0.740 62.081 61.300 0.068 0.000 1.412 256 I CB -0.179 37.881 38.000 0.101 0.000 1.396 256 I HN 0.388 nan 8.210 nan 0.000 0.543 257 G N 4.612 113.369 108.800 -0.072 0.000 2.245 257 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.264 257 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.264 257 G C 0.116 174.915 174.900 -0.168 0.000 0.985 257 G CA 0.439 45.449 45.100 -0.151 0.000 0.625 257 G HN 0.736 nan 8.290 nan 0.000 0.536 258 E N -0.450 119.670 120.200 -0.133 0.000 2.343 258 E HA 0.595 4.945 4.350 -0.000 0.000 0.286 258 E C 0.010 176.579 176.600 -0.051 0.000 0.915 258 E CA -0.204 56.132 56.400 -0.108 0.000 0.784 258 E CB 1.077 30.681 29.700 -0.159 0.000 1.251 258 E HN 0.978 nan 8.360 nan 0.000 0.407 259 A N 2.808 125.601 122.820 -0.045 0.000 2.386 259 A HA 0.606 4.926 4.320 -0.000 0.000 0.248 259 A C 0.156 177.730 177.584 -0.018 0.000 1.082 259 A CA 0.396 52.413 52.037 -0.033 0.000 0.789 259 A CB 1.433 20.405 19.000 -0.046 0.000 1.025 259 A HN 0.574 nan 8.150 nan 0.000 0.490 260 T N -0.489 114.062 114.554 -0.005 0.000 2.645 260 T HA 0.528 4.878 4.350 -0.000 0.000 0.300 260 T C -1.923 172.789 174.700 0.019 0.000 1.210 260 T CA -0.330 61.778 62.100 0.013 0.000 1.034 260 T CB 0.738 69.628 68.868 0.037 0.000 1.537 260 T HN 1.156 nan 8.240 nan 0.000 0.492 261 L N 1.967 123.214 121.223 0.041 0.000 2.362 261 L HA 0.780 5.120 4.340 -0.000 0.000 0.275 261 L C -1.110 175.820 176.870 0.101 0.000 0.998 261 L CA -0.538 54.339 54.840 0.062 0.000 0.820 261 L CB 1.827 43.914 42.059 0.046 0.000 1.270 261 L HN 0.413 nan 8.230 nan 0.000 0.415 262 V N 6.505 126.523 119.914 0.172 0.000 2.322 262 V HA 0.222 4.342 4.120 -0.000 0.000 0.258 262 V C 1.161 177.347 176.094 0.154 0.000 1.074 262 V CA -0.374 62.028 62.300 0.169 0.000 0.909 262 V CB 0.162 32.135 31.823 0.251 0.000 1.090 262 V HN 0.843 nan 8.190 nan 0.000 0.486 263 K N 3.037 123.499 120.400 0.103 0.000 2.032 263 K HA -0.086 4.234 4.320 -0.000 0.000 0.209 263 K C 0.730 177.402 176.600 0.119 0.000 1.048 263 K CA 1.416 57.766 56.287 0.104 0.000 0.927 263 K CB 0.334 32.888 32.500 0.089 0.000 0.712 263 K HN 0.760 nan 8.250 nan 0.000 0.441 264 E N -0.065 120.200 120.200 0.108 0.000 2.431 264 E HA 0.065 4.415 4.350 -0.000 0.000 0.287 264 E C -1.725 174.941 176.600 0.111 0.000 1.032 264 E CA -0.514 55.965 56.400 0.132 0.000 0.839 264 E CB 1.591 31.407 29.700 0.192 0.000 1.218 264 E HN 0.118 nan 8.360 nan 0.000 0.424 265 T N 1.183 115.804 114.554 0.112 0.000 2.906 265 T HA 0.761 5.111 4.350 -0.000 0.000 0.295 265 T C -0.648 174.154 174.700 0.170 0.000 1.061 265 T CA -0.921 61.243 62.100 0.107 0.000 1.000 265 T CB 1.579 70.468 68.868 0.035 0.000 1.103 265 T HN 0.456 nan 8.240 nan 0.000 0.486 266 R N 0.544 121.176 120.500 0.220 0.000 2.510 266 R HA 0.577 4.917 4.340 -0.000 0.000 0.287 266 R C 0.396 176.785 176.300 0.148 0.000 1.084 266 R CA -0.437 55.765 56.100 0.170 0.000 0.934 266 R CB 1.709 32.114 30.300 0.174 0.000 1.201 266 R HN 1.292 nan 8.270 nan 0.000 0.431 267 G N 2.142 111.005 108.800 0.106 0.000 2.175 267 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.182 267 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.182 267 G C -0.239 174.763 174.900 0.171 0.000 1.003 267 G CA -0.618 44.553 45.100 0.119 0.000 0.666 267 G HN 0.344 nan 8.290 nan 0.000 0.506 268 L N -0.077 121.228 121.223 0.136 0.000 2.331 268 L HA 0.563 4.903 4.340 -0.000 0.000 0.275 268 L C 1.657 178.538 176.870 0.018 0.000 1.022 268 L CA -0.908 54.017 54.840 0.142 0.000 0.812 268 L CB 1.510 43.651 42.059 0.137 0.000 1.257 268 L HN 0.051 nan 8.230 nan 0.000 0.435 269 K N 1.921 122.296 120.400 -0.041 0.000 2.113 269 K HA -0.114 4.206 4.320 -0.000 0.000 0.208 269 K C -0.148 176.133 176.600 -0.532 0.000 1.047 269 K CA 1.570 57.642 56.287 -0.359 0.000 0.928 269 K CB 0.196 32.368 32.500 -0.546 0.000 0.716 269 K HN 0.407 nan 8.250 nan 0.000 0.446 270 W N 2.427 123.694 121.300 -0.055 0.000 2.413 270 W HA 0.242 4.902 4.660 -0.000 0.000 0.308 270 W C -0.969 175.467 176.519 -0.137 0.000 0.997 270 W CA -1.146 56.141 57.345 -0.097 0.000 1.447 270 W CB 0.633 30.016 29.460 -0.128 0.000 1.263 270 W HN -0.059 nan 8.180 nan 0.000 0.416 271 D N 1.890 122.306 120.400 0.027 0.000 2.304 271 D HA 0.352 4.992 4.640 -0.000 0.000 0.247 271 D C 0.167 176.418 176.300 -0.080 0.000 1.089 271 D CA 0.234 54.226 54.000 -0.014 0.000 0.910 271 D CB 2.584 43.390 40.800 0.009 0.000 1.199 271 D HN 0.120 nan 8.370 nan 0.000 0.426 272 V N -1.185 118.651 119.914 -0.131 0.000 3.102 272 V HA 0.739 4.859 4.120 -0.000 0.000 0.312 272 V C -0.666 175.429 176.094 0.002 0.000 1.135 272 V CA -0.888 61.302 62.300 -0.184 0.000 1.022 272 V CB 2.467 33.928 31.823 -0.603 0.000 1.056 272 V HN 0.452 nan 8.190 nan 0.000 0.436 273 K N 1.471 121.930 120.400 0.098 0.000 2.525 273 K HA 0.428 4.748 4.320 -0.000 0.000 0.254 273 K C -0.559 176.158 176.600 0.194 0.000 0.934 273 K CA -0.530 55.839 56.287 0.136 0.000 0.802 273 K CB 1.390 33.952 32.500 0.103 0.000 1.295 273 K HN 0.941 nan 8.250 nan 0.000 0.433 274 N N 2.089 120.893 118.700 0.173 0.000 2.716 274 N HA -0.246 4.494 4.740 -0.000 0.000 0.250 274 N C -1.444 174.193 175.510 0.211 0.000 1.033 274 N CA 1.044 54.186 53.050 0.153 0.000 0.727 274 N CB -0.916 37.637 38.487 0.111 0.000 0.950 274 N HN 0.533 nan 8.380 nan 0.000 0.541 275 W N 1.822 123.138 121.300 0.028 0.000 2.283 275 W HA 0.388 5.048 4.660 -0.001 0.000 0.317 275 W C -2.317 174.210 176.519 0.014 0.000 1.042 275 W CA -1.786 55.573 57.345 0.023 0.000 1.348 275 W CB 1.032 30.510 29.460 0.030 0.000 1.216 275 W HN -0.018 nan 8.180 nan 0.000 0.404 276 P HA 0.095 nan 4.420 nan 0.000 0.271 276 P C -0.533 176.501 177.300 -0.443 0.000 1.216 276 P CA 0.254 63.209 63.100 -0.243 0.000 0.771 276 P CB 1.367 32.921 31.700 -0.243 0.000 0.864 277 T N 1.341 115.778 114.554 -0.195 0.000 2.886 277 T HA 0.632 4.982 4.350 -0.000 0.000 0.292 277 T C -1.341 173.306 174.700 -0.088 0.000 1.012 277 T CA -0.401 61.603 62.100 -0.161 0.000 0.982 277 T CB 0.403 69.348 68.868 0.129 0.000 1.018 277 T HN 0.286 nan 8.240 nan 0.000 0.451 278 S N 3.010 118.654 115.700 -0.095 0.000 2.542 278 S HA 0.400 4.870 4.470 -0.000 0.000 0.276 278 S C 0.701 175.274 174.600 -0.045 0.000 1.148 278 S CA -0.558 57.606 58.200 -0.061 0.000 0.886 278 S CB 1.338 64.491 63.200 -0.079 0.000 1.109 278 S HN 0.484 nan 8.310 nan 0.000 0.458 279 V N 4.161 124.060 119.914 -0.025 0.000 2.515 279 V HA -0.066 4.054 4.120 -0.000 0.000 0.250 279 V C 2.189 178.268 176.094 -0.025 0.000 1.058 279 V CA 2.021 64.312 62.300 -0.015 0.000 1.064 279 V CB -0.365 31.456 31.823 -0.004 0.000 0.675 279 V HN 0.767 nan 8.190 nan 0.000 0.461 280 V N 0.798 120.691 119.914 -0.035 0.000 2.427 280 V HA -0.189 3.931 4.120 -0.000 0.000 0.248 280 V C 2.606 178.672 176.094 -0.046 0.000 1.051 280 V CA 2.359 64.637 62.300 -0.037 0.000 1.048 280 V CB -0.989 30.811 31.823 -0.040 0.000 0.666 280 V HN 0.796 nan 8.190 nan 0.000 0.456 281 T N -2.832 111.684 114.554 -0.062 0.000 3.081 281 T HA 0.280 4.630 4.350 -0.000 0.000 0.255 281 T C 1.639 176.296 174.700 -0.073 0.000 1.113 281 T CA 0.980 63.034 62.100 -0.076 0.000 1.082 281 T CB 0.542 69.344 68.868 -0.109 0.000 0.939 281 T HN 0.915 nan 8.240 nan 0.000 0.506 282 G N 1.978 110.743 108.800 -0.058 0.000 2.205 282 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.261 282 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.261 282 G C 0.322 175.197 174.900 -0.041 0.000 0.980 282 G CA -0.094 44.982 45.100 -0.041 0.000 0.632 282 G HN 0.615 nan 8.290 nan 0.000 0.533 283 R N 0.394 120.834 120.500 -0.100 0.000 2.609 283 R HA 0.439 4.779 4.340 -0.000 0.000 0.271 283 R C -0.510 175.773 176.300 -0.030 0.000 1.403 283 R CA 0.097 56.094 56.100 -0.171 0.000 1.138 283 R CB 0.554 30.572 30.300 -0.469 0.000 1.142 283 R HN 0.156 nan 8.270 nan 0.000 0.559 284 V N 1.174 121.186 119.914 0.163 0.000 2.623 284 V HA 0.103 4.223 4.120 -0.000 0.000 0.304 284 V C -0.016 176.223 176.094 0.241 0.000 1.054 284 V CA -0.810 61.621 62.300 0.219 0.000 0.882 284 V CB 2.129 34.003 31.823 0.085 0.000 1.002 284 V HN 0.503 nan 8.190 nan 0.000 0.424 285 S N 3.827 119.658 115.700 0.218 0.000 2.498 285 S HA 0.356 4.826 4.470 -0.000 0.000 0.314 285 S C 0.316 174.897 174.600 -0.031 0.000 1.141 285 S CA -0.199 58.002 58.200 0.001 0.000 1.087 285 S CB -0.308 62.811 63.200 -0.135 0.000 1.178 285 S HN 1.034 nan 8.310 nan 0.000 0.533 286 S N 3.559 119.222 115.700 -0.060 0.000 2.607 286 S HA 0.671 5.141 4.470 -0.000 0.000 0.303 286 S C 0.345 174.874 174.600 -0.119 0.000 1.086 286 S CA -0.503 57.653 58.200 -0.073 0.000 0.995 286 S CB 1.364 64.531 63.200 -0.054 0.000 1.084 286 S HN 0.798 nan 8.310 nan 0.000 0.507 287 S N 0.552 116.194 115.700 -0.097 0.000 3.561 287 S HA -0.149 4.321 4.470 -0.000 0.000 0.318 287 S C 0.175 174.744 174.600 -0.051 0.000 1.181 287 S CA 0.824 58.970 58.200 -0.089 0.000 0.916 287 S CB -1.976 61.151 63.200 -0.121 0.000 0.966 287 S HN 0.857 nan 8.310 nan 0.000 0.550 288 N N 1.951 120.635 118.700 -0.028 0.000 2.418 288 N HA 0.664 5.404 4.740 -0.000 0.000 0.283 288 N C 0.084 175.619 175.510 0.041 0.000 1.267 288 N CA -0.267 52.856 53.050 0.122 0.000 0.975 288 N CB 0.793 39.316 38.487 0.060 0.000 1.167 288 N HN 0.696 nan 8.380 nan 0.000 0.581 289 R N -0.850 119.673 120.500 0.038 0.000 2.687 289 R HA 0.287 4.627 4.340 -0.000 0.000 0.265 289 R C -1.134 175.136 176.300 -0.049 0.000 1.048 289 R CA -0.721 55.296 56.100 -0.139 0.000 0.884 289 R CB 0.012 30.282 30.300 -0.051 0.000 1.258 289 R HN 0.278 nan 8.270 nan 0.000 0.469 290 F N 1.613 121.549 119.950 -0.024 0.000 2.529 290 F HA 0.153 4.680 4.527 0.000 0.000 0.365 290 F C 1.712 177.510 175.800 -0.002 0.000 1.102 290 F CA -0.385 57.614 58.000 -0.002 0.000 1.271 290 F CB 1.491 40.447 39.000 -0.074 0.000 1.120 290 F HN 0.472 nan 8.300 nan 0.000 0.579 291 V N -0.247 119.805 119.914 0.230 0.000 3.562 291 V HA 0.353 4.473 4.120 -0.000 0.000 0.270 291 V C 0.893 177.064 176.094 0.129 0.000 1.418 291 V CA 0.166 62.532 62.300 0.111 0.000 1.033 291 V CB -0.211 31.621 31.823 0.015 0.000 0.820 291 V HN 0.767 nan 8.190 nan 0.000 0.441 292 G N 2.886 111.792 108.800 0.177 0.000 2.340 292 G HA2 0.227 4.187 3.960 -0.000 0.000 0.245 292 G HA3 0.227 4.187 3.960 -0.000 0.000 0.245 292 G C 0.823 175.831 174.900 0.179 0.000 1.294 292 G CA 0.706 45.883 45.100 0.130 0.000 0.896 292 G HN 0.533 nan 8.290 nan 0.000 0.522 293 D N 2.388 122.848 120.400 0.100 0.000 2.106 293 D HA -0.211 4.429 4.640 -0.000 0.000 0.191 293 D C 1.187 177.574 176.300 0.145 0.000 0.997 293 D CA 1.914 55.983 54.000 0.116 0.000 0.834 293 D CB -0.075 40.757 40.800 0.054 0.000 0.956 293 D HN 0.510 nan 8.370 nan 0.000 0.448 294 N N -0.667 117.995 118.700 -0.062 0.000 2.184 294 N HA 0.133 4.873 4.740 -0.000 0.000 0.234 294 N C -0.453 174.524 175.510 -0.888 0.000 1.282 294 N CA -0.123 52.742 53.050 -0.309 0.000 0.877 294 N CB 0.001 38.400 38.487 -0.147 0.000 1.184 294 N HN 0.557 nan 8.380 nan 0.000 0.510 295 C N -2.298 116.516 119.300 -0.810 0.000 3.275 295 C HA 0.790 5.250 4.460 -0.000 0.000 0.345 295 C C -1.027 173.785 174.990 -0.297 0.000 1.257 295 C CA -1.465 57.112 59.018 -0.735 0.000 1.203 295 C CB 1.014 28.530 27.740 -0.372 0.000 1.492 295 C HN 0.377 nan 8.230 nan 0.000 0.484 296 C N 2.239 121.426 119.300 -0.189 0.000 2.698 296 C HA 0.854 5.314 4.460 -0.000 0.000 0.309 296 C C -1.211 173.837 174.990 0.097 0.000 1.186 296 C CA -0.285 58.731 59.018 -0.004 0.000 1.474 296 C CB 1.159 28.875 27.740 -0.041 0.000 2.020 296 C HN 1.119 nan 8.230 nan 0.000 0.474 297 F N 6.013 125.961 119.950 -0.004 0.000 2.444 297 F HA 0.824 5.352 4.527 0.000 0.000 0.342 297 F C -0.624 175.201 175.800 0.042 0.000 1.121 297 F CA -1.002 57.004 58.000 0.010 0.000 0.997 297 F CB 0.908 39.908 39.000 -0.000 0.000 1.130 297 F HN 0.512 nan 8.300 nan 0.000 0.454 298 I N 5.598 125.765 120.570 -0.672 0.000 2.468 298 I HA 0.240 4.410 4.170 -0.000 0.000 0.285 298 I C -1.489 174.207 176.117 -0.702 0.000 1.039 298 I CA -0.678 60.326 61.300 -0.492 0.000 1.074 298 I CB 1.839 39.734 38.000 -0.175 0.000 1.228 298 I HN 0.428 nan 8.210 nan 0.000 0.436 299 D N 5.766 125.849 120.400 -0.527 0.000 2.453 299 D HA 0.355 4.995 4.640 -0.000 0.000 0.238 299 D C -0.586 175.661 176.300 -0.088 0.000 1.088 299 D CA -0.068 53.748 54.000 -0.307 0.000 0.854 299 D CB 1.410 42.129 40.800 -0.135 0.000 1.076 299 D HN 0.577 nan 8.370 nan 0.000 0.533 300 T N 0.263 114.784 114.554 -0.055 0.000 2.912 300 T HA 0.337 4.687 4.350 -0.000 0.000 0.288 300 T C 1.092 175.805 174.700 0.023 0.000 1.030 300 T CA -0.887 61.217 62.100 0.007 0.000 1.020 300 T CB 2.377 71.254 68.868 0.014 0.000 1.056 300 T HN 0.252 nan 8.240 nan 0.000 0.480 301 K N 0.455 120.878 120.400 0.038 0.000 2.148 301 K HA -0.026 4.294 4.320 -0.000 0.000 0.204 301 K C -0.103 176.520 176.600 0.037 0.000 1.050 301 K CA 1.047 57.357 56.287 0.038 0.000 0.942 301 K CB 0.124 32.646 32.500 0.036 0.000 0.724 301 K HN 0.711 nan 8.250 nan 0.000 0.446 302 D N 0.374 120.799 120.400 0.042 0.000 2.547 302 D HA 0.110 4.750 4.640 -0.000 0.000 0.231 302 D C -1.161 175.179 176.300 0.068 0.000 1.099 302 D CA -0.665 53.368 54.000 0.054 0.000 0.901 302 D CB 1.518 42.350 40.800 0.052 0.000 1.478 302 D HN -0.008 nan 8.370 nan 0.000 0.471 303 D N 1.070 121.524 120.400 0.090 0.000 2.472 303 D HA 0.217 4.857 4.640 -0.000 0.000 0.237 303 D C 0.325 176.694 176.300 0.115 0.000 1.141 303 D CA 0.533 54.583 54.000 0.083 0.000 0.875 303 D CB 0.665 41.520 40.800 0.093 0.000 1.192 303 D HN 0.317 nan 8.370 nan 0.000 0.450 304 I N -2.013 118.573 120.570 0.027 0.000 3.042 304 I HA 0.485 4.655 4.170 -0.000 0.000 0.310 304 I C -0.920 175.129 176.117 -0.112 0.000 1.117 304 I CA -1.156 60.156 61.300 0.020 0.000 1.003 304 I CB 1.880 39.893 38.000 0.022 0.000 1.228 304 I HN -0.027 nan 8.210 nan 0.000 0.443 305 I N 3.745 124.244 120.570 -0.118 0.000 2.428 305 I HA 0.472 4.642 4.170 -0.000 0.000 0.296 305 I C -0.458 175.516 176.117 -0.238 0.000 0.985 305 I CA -0.484 60.683 61.300 -0.222 0.000 1.260 305 I CB 1.427 39.322 38.000 -0.175 0.000 1.389 305 I HN 0.497 nan 8.210 nan 0.000 0.484 306 L N 6.336 127.300 121.223 -0.433 0.000 2.365 306 L HA 0.501 4.841 4.340 -0.000 0.000 0.273 306 L C -0.702 175.866 176.870 -0.504 0.000 1.000 306 L CA -0.295 54.265 54.840 -0.467 0.000 0.819 306 L CB 1.700 43.404 42.059 -0.592 0.000 1.284 306 L HN 0.764 nan 8.230 nan 0.000 0.418 307 N N 3.178 121.719 118.700 -0.265 0.000 2.314 307 N HA 0.666 5.406 4.740 -0.000 0.000 0.294 307 N C -1.898 173.543 175.510 -0.115 0.000 1.029 307 N CA -0.710 52.247 53.050 -0.155 0.000 0.845 307 N CB 2.172 40.597 38.487 -0.103 0.000 1.321 307 N HN 0.290 nan 8.380 nan 0.000 0.481 308 V N 1.589 121.491 119.914 -0.021 0.000 2.407 308 V HA 0.264 4.384 4.120 -0.000 0.000 0.291 308 V C 0.083 176.104 176.094 -0.121 0.000 1.018 308 V CA -0.852 61.410 62.300 -0.064 0.000 0.842 308 V CB 0.972 32.875 31.823 0.133 0.000 0.996 308 V HN 0.857 nan 8.190 nan 0.000 0.426 309 E N 5.550 125.614 120.200 -0.226 0.000 2.415 309 E HA 0.319 4.669 4.350 -0.000 0.000 0.263 309 E C -0.589 175.738 176.600 -0.455 0.000 0.995 309 E CA -0.156 56.078 56.400 -0.276 0.000 0.915 309 E CB 0.694 30.229 29.700 -0.275 0.000 0.951 309 E HN 0.728 nan 8.360 nan 0.000 0.449 310 I N 0.595 120.919 120.570 -0.411 0.000 2.785 310 I HA 0.432 4.602 4.170 -0.000 0.000 0.302 310 I C -0.986 174.864 176.117 -0.445 0.000 1.069 310 I CA -1.226 59.779 61.300 -0.492 0.000 1.045 310 I CB 1.610 39.503 38.000 -0.180 0.000 1.236 310 I HN 0.365 nan 8.210 nan 0.000 0.429 311 F N 3.967 123.893 119.950 -0.039 0.000 2.300 311 F HA 0.270 4.797 4.527 0.000 0.000 0.364 311 F C 1.514 177.330 175.800 0.026 0.000 1.090 311 F CA -1.015 56.978 58.000 -0.011 0.000 1.200 311 F CB 1.333 40.316 39.000 -0.027 0.000 1.493 311 F HN 0.483 nan 8.300 nan 0.000 0.518 312 V N -1.774 118.241 119.914 0.169 0.000 2.317 312 V HA -0.321 3.799 4.120 -0.000 0.000 0.251 312 V C 1.552 177.740 176.094 0.157 0.000 1.065 312 V CA 2.114 64.499 62.300 0.142 0.000 1.049 312 V CB -0.273 31.618 31.823 0.113 0.000 0.651 312 V HN 0.532 nan 8.190 nan 0.000 0.450 313 D N -0.029 120.464 120.400 0.154 0.000 2.350 313 D HA -0.062 4.578 4.640 -0.000 0.000 0.216 313 D C 1.960 178.357 176.300 0.161 0.000 0.968 313 D CA 0.934 55.014 54.000 0.133 0.000 0.894 313 D CB -0.082 40.777 40.800 0.099 0.000 0.909 313 D HN 0.509 nan 8.370 nan 0.000 0.520 314 K N -0.104 120.421 120.400 0.209 0.000 2.348 314 K HA 0.093 4.413 4.320 -0.000 0.000 0.194 314 K C 1.878 178.691 176.600 0.356 0.000 1.052 314 K CA -0.287 56.159 56.287 0.265 0.000 1.004 314 K CB -0.025 32.634 32.500 0.266 0.000 0.873 314 K HN 0.058 nan 8.250 nan 0.000 0.523 315 L N 1.765 123.168 121.223 0.299 0.000 2.013 315 L HA -0.182 4.158 4.340 -0.000 0.000 0.212 315 L C 2.221 179.318 176.870 0.377 0.000 1.073 315 L CA 1.216 56.267 54.840 0.353 0.000 0.753 315 L CB -0.777 41.436 42.059 0.256 0.000 0.890 315 L HN 0.076 nan 8.230 nan 0.000 0.432 316 I N -0.119 120.610 120.570 0.265 0.000 2.236 316 I HA -0.348 3.822 4.170 -0.000 0.000 0.249 316 I C 1.981 178.214 176.117 0.194 0.000 1.102 316 I CA 1.697 63.121 61.300 0.207 0.000 1.365 316 I CB -0.605 37.489 38.000 0.156 0.000 1.051 316 I HN 0.374 nan 8.210 nan 0.000 0.420 317 D N -0.393 120.135 120.400 0.213 0.000 2.310 317 D HA -0.139 4.501 4.640 -0.000 0.000 0.212 317 D C 1.287 177.490 176.300 -0.161 0.000 0.965 317 D CA 1.210 55.213 54.000 0.006 0.000 0.879 317 D CB -0.099 40.642 40.800 -0.098 0.000 0.921 317 D HN 0.429 nan 8.370 nan 0.000 0.510 318 F N 0.166 120.198 119.950 0.137 0.000 2.668 318 F HA 0.291 4.818 4.527 -0.000 0.000 0.301 318 F C 0.852 176.660 175.800 0.014 0.000 1.106 318 F CA -0.197 57.855 58.000 0.086 0.000 1.289 318 F CB 0.194 39.290 39.000 0.159 0.000 1.006 318 F HN -0.259 nan 8.300 nan 0.000 0.535 319 L N 0.000 121.341 121.223 0.197 0.000 2.949 319 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 319 L CA 0.000 54.942 54.840 0.170 0.000 0.813 319 L CB 0.000 42.148 42.059 0.148 0.000 0.961 319 L HN 0.000 nan 8.230 nan 0.000 0.502