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 2j4e_1_E DATA FIRST_RESID 0 DATA SEQUENCE SMAASLVGKK IVFVTGNAKK LEEVVQILGD KFPCTLVAQK IDLPEYQGEP DATA SEQUENCE DEISIQKCQE AVRQVQGPVL VEDTCLCFNA LGGLPGPYIK WFLEKLKPEG DATA SEQUENCE LHQLLAGFED KSAYALCTFA LSTGDPSQPV RLFRGRTSGR IVAPRGCQDF DATA SEQUENCE GWDPCFQPDG YEQTYAEMPK AEKNAVSHRF RALLELQEYF 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 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.571 174.600 -0.048 0.000 1.055 0 S CA 0.000 58.169 58.200 -0.052 0.000 1.107 0 S CB 0.000 63.186 63.200 -0.023 0.000 0.593 1 M N 1.862 121.464 119.600 0.004 0.000 2.349 1 M HA 0.107 4.588 4.480 0.001 0.000 0.266 1 M C 2.241 178.554 176.300 0.022 0.000 1.076 1 M CA 1.388 56.733 55.300 0.074 0.000 1.126 1 M CB -0.241 32.482 32.600 0.205 0.000 1.392 1 M HN 0.527 nan 8.290 nan 0.000 0.440 2 A N 0.322 123.007 122.820 -0.226 0.000 1.978 2 A HA -0.128 4.193 4.320 0.001 0.000 0.220 2 A C 2.218 179.756 177.584 -0.076 0.000 1.170 2 A CA 1.895 53.709 52.037 -0.372 0.000 0.636 2 A CB -0.820 17.619 19.000 -0.934 0.000 0.810 2 A HN 0.571 nan 8.150 nan 0.000 0.448 3 A N -0.652 122.119 122.820 -0.081 0.000 1.873 3 A HA -0.041 4.280 4.320 0.001 0.000 0.215 3 A C 2.425 180.019 177.584 0.018 0.000 1.186 3 A CA 1.914 53.936 52.037 -0.025 0.000 0.616 3 A CB -0.904 18.071 19.000 -0.041 0.000 0.823 3 A HN 0.448 nan 8.150 nan 0.000 0.442 4 S N -0.200 115.517 115.700 0.029 0.000 2.383 4 S HA -0.130 4.341 4.470 0.001 0.000 0.229 4 S C 1.670 176.307 174.600 0.062 0.000 1.030 4 S CA 1.696 59.922 58.200 0.043 0.000 1.002 4 S CB -0.372 62.859 63.200 0.052 0.000 0.829 4 S HN 0.473 nan 8.310 nan 0.000 0.467 5 L N 0.702 121.990 121.223 0.108 0.000 2.375 5 L HA 0.209 4.550 4.340 0.001 0.000 0.215 5 L C 0.876 177.780 176.870 0.056 0.000 1.108 5 L CA -0.035 54.880 54.840 0.124 0.000 0.830 5 L CB -0.212 41.999 42.059 0.252 0.000 0.959 5 L HN 0.116 nan 8.230 nan 0.000 0.457 6 V N 1.583 121.529 119.914 0.053 0.000 2.584 6 V HA 0.122 4.243 4.120 0.001 0.000 0.303 6 V C 1.400 177.457 176.094 -0.062 0.000 1.035 6 V CA 1.222 63.501 62.300 -0.036 0.000 1.172 6 V CB 0.163 31.979 31.823 -0.012 0.000 0.896 6 V HN 0.682 nan 8.190 nan 0.000 0.486 7 G N 4.626 113.357 108.800 -0.115 0.000 2.205 7 G HA2 -0.214 3.746 3.960 0.001 0.000 0.261 7 G HA3 -0.214 3.746 3.960 0.001 0.000 0.261 7 G C 0.402 175.269 174.900 -0.055 0.000 0.980 7 G CA 0.505 45.556 45.100 -0.083 0.000 0.632 7 G HN 0.698 nan 8.290 nan 0.000 0.533 8 K N 0.088 120.462 120.400 -0.045 0.000 2.209 8 K HA 0.497 4.818 4.320 0.001 0.000 0.238 8 K C 0.204 176.800 176.600 -0.006 0.000 1.028 8 K CA -0.728 55.551 56.287 -0.012 0.000 0.935 8 K CB 0.871 33.379 32.500 0.013 0.000 1.162 8 K HN 0.199 nan 8.250 nan 0.000 0.485 9 K N 1.634 122.045 120.400 0.019 0.000 2.234 9 K HA 0.302 4.622 4.320 0.001 0.000 0.277 9 K C -0.687 175.951 176.600 0.063 0.000 1.038 9 K CA -0.250 56.060 56.287 0.038 0.000 0.888 9 K CB 0.363 32.885 32.500 0.038 0.000 1.091 9 K HN 0.411 nan 8.250 nan 0.000 0.467 10 I N 5.006 125.628 120.570 0.086 0.000 2.330 10 I HA 0.146 4.316 4.170 0.001 0.000 0.289 10 I C -0.409 175.797 176.117 0.147 0.000 1.001 10 I CA -1.143 60.231 61.300 0.124 0.000 1.193 10 I CB 1.888 39.980 38.000 0.153 0.000 1.345 10 I HN 0.279 nan 8.210 nan 0.000 0.461 11 V N 7.046 127.047 119.914 0.145 0.000 2.405 11 V HA 0.052 4.173 4.120 0.001 0.000 0.264 11 V C -0.049 176.191 176.094 0.244 0.000 1.048 11 V CA -0.211 62.183 62.300 0.157 0.000 0.966 11 V CB 0.326 32.214 31.823 0.109 0.000 1.015 11 V HN 0.386 nan 8.190 nan 0.000 0.477 12 F N 6.822 126.814 119.950 0.071 0.000 2.413 12 F HA 0.482 5.010 4.527 0.001 0.000 0.359 12 F C 0.015 175.849 175.800 0.056 0.000 1.122 12 F CA -1.055 56.992 58.000 0.079 0.000 1.160 12 F CB 1.308 40.356 39.000 0.080 0.000 1.146 12 F HN 0.288 nan 8.300 nan 0.000 0.514 13 V N 7.516 127.465 119.914 0.058 0.000 2.333 13 V HA 0.690 4.810 4.120 0.001 0.000 0.274 13 V C -0.703 175.213 176.094 -0.297 0.000 1.028 13 V CA 0.394 62.625 62.300 -0.115 0.000 0.851 13 V CB 0.918 32.745 31.823 0.007 0.000 1.000 13 V HN 0.989 nan 8.190 nan 0.000 0.456 14 T N 3.545 117.856 114.554 -0.406 0.000 3.087 14 T HA 0.447 4.798 4.350 0.001 0.000 0.351 14 T C 0.630 175.162 174.700 -0.280 0.000 1.520 14 T CA 0.170 62.024 62.100 -0.409 0.000 1.111 14 T CB 1.267 69.674 68.868 -0.769 0.000 1.353 14 T HN 0.809 nan 8.240 nan 0.000 0.481 15 G N 2.422 111.115 108.800 -0.178 0.000 2.838 15 G HA2 0.126 4.087 3.960 0.001 0.000 0.210 15 G HA3 0.126 4.087 3.960 0.001 0.000 0.210 15 G C 0.549 175.379 174.900 -0.117 0.000 1.153 15 G CA -0.151 44.874 45.100 -0.126 0.000 0.778 15 G HN 0.643 nan 8.290 nan 0.000 0.539 16 N N 1.255 119.880 118.700 -0.125 0.000 2.415 16 N HA 0.391 5.132 4.740 0.001 0.000 0.246 16 N C 1.369 176.799 175.510 -0.133 0.000 1.078 16 N CA 0.236 53.228 53.050 -0.096 0.000 0.942 16 N CB 1.463 39.934 38.487 -0.027 0.000 1.140 16 N HN 0.025 nan 8.380 nan 0.000 0.501 17 A N 4.433 127.168 122.820 -0.143 0.000 1.902 17 A HA -0.162 4.159 4.320 0.001 0.000 0.217 17 A C 2.052 179.501 177.584 -0.225 0.000 1.181 17 A CA 1.411 53.356 52.037 -0.153 0.000 0.623 17 A CB -0.146 18.776 19.000 -0.131 0.000 0.818 17 A HN 0.623 nan 8.150 nan 0.000 0.443 18 K N -0.118 120.056 120.400 -0.377 0.000 2.032 18 K HA -0.143 4.178 4.320 0.001 0.000 0.209 18 K C 2.130 178.383 176.600 -0.579 0.000 1.048 18 K CA 1.943 57.800 56.287 -0.717 0.000 0.927 18 K CB -0.164 31.383 32.500 -1.588 0.000 0.712 18 K HN 0.565 nan 8.250 nan 0.000 0.441 19 K N 0.265 120.477 120.400 -0.313 0.000 2.031 19 K HA -0.108 4.212 4.320 0.001 0.000 0.205 19 K C 1.994 178.651 176.600 0.094 0.000 1.049 19 K CA 0.977 57.283 56.287 0.032 0.000 0.939 19 K CB -0.209 32.394 32.500 0.173 0.000 0.717 19 K HN 0.016 nan 8.250 nan 0.000 0.438 20 L N 2.112 123.371 121.223 0.059 0.000 2.013 20 L HA -0.224 4.117 4.340 0.001 0.000 0.212 20 L C 2.178 179.096 176.870 0.079 0.000 1.073 20 L CA 2.132 57.062 54.840 0.150 0.000 0.753 20 L CB -0.640 41.428 42.059 0.014 0.000 0.890 20 L HN 0.364 nan 8.230 nan 0.000 0.432 21 E N -0.857 119.326 120.200 -0.028 0.000 2.110 21 E HA -0.237 4.114 4.350 0.001 0.000 0.193 21 E C 2.057 178.632 176.600 -0.042 0.000 0.988 21 E CA 1.325 57.695 56.400 -0.050 0.000 0.804 21 E CB -0.101 29.539 29.700 -0.100 0.000 0.745 21 E HN 0.626 nan 8.360 nan 0.000 0.458 22 E N -0.227 119.948 120.200 -0.042 0.000 2.085 22 E HA -0.184 4.167 4.350 0.001 0.000 0.194 22 E C 2.165 178.762 176.600 -0.005 0.000 0.994 22 E CA 1.369 57.758 56.400 -0.019 0.000 0.801 22 E CB 0.087 29.797 29.700 0.017 0.000 0.743 22 E HN 0.186 nan 8.360 nan 0.000 0.453 23 V N 0.864 120.800 119.914 0.036 0.000 2.427 23 V HA -0.202 3.919 4.120 0.001 0.000 0.248 23 V C 2.318 178.349 176.094 -0.105 0.000 1.051 23 V CA 1.183 63.466 62.300 -0.030 0.000 1.048 23 V CB -0.214 31.619 31.823 0.018 0.000 0.666 23 V HN 0.122 nan 8.190 nan 0.000 0.456 24 V N -0.533 119.352 119.914 -0.049 0.000 2.453 24 V HA -0.259 3.861 4.120 0.001 0.000 0.247 24 V C 2.405 178.458 176.094 -0.068 0.000 1.048 24 V CA 1.723 63.985 62.300 -0.064 0.000 1.049 24 V CB -0.626 31.183 31.823 -0.023 0.000 0.672 24 V HN 0.578 nan 8.190 nan 0.000 0.457 25 Q N -0.423 119.344 119.800 -0.055 0.000 2.079 25 Q HA -0.130 4.211 4.340 0.001 0.000 0.200 25 Q C 2.278 178.248 176.000 -0.051 0.000 0.974 25 Q CA 1.713 57.487 55.803 -0.048 0.000 0.840 25 Q CB -0.179 28.533 28.738 -0.044 0.000 0.898 25 Q HN 0.571 nan 8.270 nan 0.000 0.430 26 I N 0.663 121.197 120.570 -0.060 0.000 2.252 26 I HA -0.171 4.000 4.170 0.001 0.000 0.245 26 I C 0.714 176.775 176.117 -0.093 0.000 1.102 26 I CA 0.468 61.741 61.300 -0.046 0.000 1.385 26 I CB 0.011 37.990 38.000 -0.036 0.000 1.064 26 I HN 0.080 nan 8.210 nan 0.000 0.414 27 L N 1.451 122.563 121.223 -0.186 0.000 2.418 27 L HA 0.163 4.503 4.340 0.001 0.000 0.274 27 L C 1.091 177.893 176.870 -0.114 0.000 1.135 27 L CA -0.405 54.291 54.840 -0.240 0.000 0.870 27 L CB 0.272 42.037 42.059 -0.490 0.000 1.154 27 L HN 0.133 nan 8.230 nan 0.000 0.462 28 G N 1.844 110.613 108.800 -0.052 0.000 2.735 28 G HA2 0.005 3.966 3.960 0.001 0.000 0.192 28 G HA3 0.005 3.966 3.960 0.001 0.000 0.192 28 G C 0.455 175.355 174.900 0.001 0.000 1.547 28 G CA -0.178 44.912 45.100 -0.017 0.000 1.080 28 G HN 0.665 nan 8.290 nan 0.000 0.569 29 D N -0.673 119.732 120.400 0.008 0.000 2.333 29 D HA -0.020 4.621 4.640 0.001 0.000 0.208 29 D C 2.036 178.348 176.300 0.021 0.000 0.984 29 D CA 0.197 54.204 54.000 0.012 0.000 0.873 29 D CB 0.246 41.048 40.800 0.003 0.000 0.935 29 D HN 0.359 nan 8.370 nan 0.000 0.521 30 K N 0.642 121.060 120.400 0.029 0.000 2.044 30 K HA -0.178 4.143 4.320 0.001 0.000 0.210 30 K C 0.599 177.216 176.600 0.029 0.000 1.049 30 K CA 0.398 56.702 56.287 0.029 0.000 0.927 30 K CB -0.294 32.231 32.500 0.043 0.000 0.713 30 K HN -0.038 nan 8.250 nan 0.000 0.443 31 F N 3.283 123.153 119.950 -0.132 0.000 2.549 31 F HA -0.023 4.505 4.527 0.001 0.000 0.400 31 F C -1.621 174.037 175.800 -0.236 0.000 1.011 31 F CA -1.782 56.087 58.000 -0.218 0.000 1.148 31 F CB 0.777 39.636 39.000 -0.235 0.000 0.993 31 F HN 0.132 nan 8.300 nan 0.000 0.540 32 P HA 0.103 nan 4.420 nan 0.000 0.255 32 P C -0.372 176.544 177.300 -0.639 0.000 1.357 32 P CA 0.295 63.074 63.100 -0.534 0.000 0.839 32 P CB -0.174 31.278 31.700 -0.413 0.000 1.356 33 C N -1.445 117.332 119.300 -0.872 0.000 2.973 33 C HA 0.588 5.048 4.460 0.001 0.000 0.329 33 C C 0.099 175.006 174.990 -0.138 0.000 1.327 33 C CA -0.116 58.599 59.018 -0.504 0.000 1.632 33 C CB 1.992 29.350 27.740 -0.637 0.000 2.098 33 C HN 0.054 nan 8.230 nan 0.000 0.469 34 T N 2.677 117.212 114.554 -0.031 0.000 2.893 34 T HA 0.421 4.772 4.350 0.001 0.000 0.324 34 T C -0.478 174.273 174.700 0.086 0.000 1.082 34 T CA -0.085 62.039 62.100 0.041 0.000 0.983 34 T CB 0.119 68.996 68.868 0.015 0.000 1.005 34 T HN 0.347 nan 8.240 nan 0.000 0.475 35 L N 3.479 124.774 121.223 0.121 0.000 2.367 35 L HA 0.501 4.841 4.340 0.001 0.000 0.275 35 L C -0.211 176.732 176.870 0.121 0.000 1.129 35 L CA -0.638 54.280 54.840 0.130 0.000 0.839 35 L CB 0.739 42.853 42.059 0.093 0.000 1.133 35 L HN 0.309 nan 8.230 nan 0.000 0.453 36 V N 2.859 122.856 119.914 0.138 0.000 2.444 36 V HA 0.479 4.600 4.120 0.001 0.000 0.294 36 V C 0.341 176.510 176.094 0.125 0.000 1.022 36 V CA -0.795 61.569 62.300 0.107 0.000 0.850 36 V CB 1.616 33.483 31.823 0.073 0.000 0.992 36 V HN 0.861 nan 8.190 nan 0.000 0.426 37 A N 4.295 127.167 122.820 0.087 0.000 2.409 37 A HA 0.587 4.908 4.320 0.001 0.000 0.262 37 A C -0.112 177.462 177.584 -0.018 0.000 1.113 37 A CA -0.071 51.974 52.037 0.013 0.000 0.790 37 A CB 0.409 19.390 19.000 -0.031 0.000 1.046 37 A HN 0.880 nan 8.150 nan 0.000 0.496 38 Q N 1.828 121.600 119.800 -0.047 0.000 2.292 38 Q HA 0.432 4.773 4.340 0.001 0.000 0.270 38 Q C -0.690 175.263 176.000 -0.079 0.000 1.024 38 Q CA -0.687 55.092 55.803 -0.040 0.000 0.768 38 Q CB 1.115 29.849 28.738 -0.006 0.000 1.250 38 Q HN 0.724 nan 8.270 nan 0.000 0.447 39 K N 5.101 125.458 120.400 -0.072 0.000 2.284 39 K HA 0.441 4.761 4.320 0.001 0.000 0.287 39 K C -1.190 175.379 176.600 -0.052 0.000 1.081 39 K CA -0.088 56.150 56.287 -0.081 0.000 0.910 39 K CB 0.458 32.913 32.500 -0.076 0.000 1.088 39 K HN 0.483 nan 8.250 nan 0.000 0.478 40 I N 1.973 122.512 120.570 -0.053 0.000 2.689 40 I HA 0.214 4.384 4.170 0.001 0.000 0.299 40 I C -0.810 175.287 176.117 -0.033 0.000 1.059 40 I CA -1.142 60.140 61.300 -0.030 0.000 1.055 40 I CB 2.118 40.110 38.000 -0.013 0.000 1.243 40 I HN 0.650 nan 8.210 nan 0.000 0.425 41 D N 6.218 126.607 120.400 -0.018 0.000 2.373 41 D HA 0.425 5.065 4.640 0.001 0.000 0.227 41 D C -0.874 175.427 176.300 0.003 0.000 1.091 41 D CA -0.219 53.773 54.000 -0.013 0.000 0.840 41 D CB 0.998 41.795 40.800 -0.005 0.000 1.060 41 D HN 0.323 nan 8.370 nan 0.000 0.502 42 L N 5.554 126.780 121.223 0.005 0.000 2.289 42 L HA 0.399 4.740 4.340 0.001 0.000 0.285 42 L C -1.763 175.123 176.870 0.027 0.000 1.049 42 L CA -1.707 53.145 54.840 0.019 0.000 0.804 42 L CB 1.331 43.407 42.059 0.028 0.000 1.195 42 L HN 0.216 nan 8.230 nan 0.000 0.428 43 P HA 0.160 nan 4.420 nan 0.000 0.276 43 P C -0.930 176.377 177.300 0.013 0.000 1.230 43 P CA -0.272 62.835 63.100 0.012 0.000 0.776 43 P CB 0.866 32.542 31.700 -0.039 0.000 0.888 44 E N 1.780 122.011 120.200 0.052 0.000 2.242 44 E HA 0.277 4.628 4.350 0.001 0.000 0.275 44 E C -0.516 176.129 176.600 0.076 0.000 1.002 44 E CA -0.562 55.891 56.400 0.090 0.000 0.841 44 E CB 0.716 30.480 29.700 0.107 0.000 1.109 44 E HN 0.390 nan 8.360 nan 0.000 0.394 45 Y N 1.167 121.519 120.300 0.087 0.000 2.295 45 Y HA 0.062 4.613 4.550 0.001 0.000 0.331 45 Y C 0.721 176.703 175.900 0.137 0.000 1.311 45 Y CA -0.039 58.118 58.100 0.094 0.000 1.430 45 Y CB 0.837 39.335 38.460 0.063 0.000 1.339 45 Y HN 0.362 nan 8.280 nan 0.000 0.552 46 Q N 0.682 120.703 119.800 0.368 0.000 2.259 46 Q HA 0.541 4.882 4.340 0.001 0.000 0.249 46 Q C 0.096 176.258 176.000 0.270 0.000 0.914 46 Q CA 0.100 56.130 55.803 0.379 0.000 0.904 46 Q CB 1.536 30.462 28.738 0.313 0.000 1.213 46 Q HN 0.924 nan 8.270 nan 0.000 0.428 47 G N 1.223 110.161 108.800 0.230 0.000 2.291 47 G HA2 -0.077 3.884 3.960 0.001 0.000 0.249 47 G HA3 -0.077 3.884 3.960 0.001 0.000 0.249 47 G C -1.400 173.526 174.900 0.043 0.000 1.340 47 G CA -0.929 44.246 45.100 0.125 0.000 1.017 47 G HN 0.446 nan 8.290 nan 0.000 0.470 48 E N 1.098 121.310 120.200 0.020 0.000 2.366 48 E HA 0.297 4.648 4.350 0.001 0.000 0.266 48 E C -1.505 175.080 176.600 -0.026 0.000 1.051 48 E CA -1.376 55.019 56.400 -0.007 0.000 0.884 48 E CB 1.537 31.237 29.700 -0.000 0.000 1.006 48 E HN 0.077 nan 8.360 nan 0.000 0.417 49 P HA -0.167 nan 4.420 nan 0.000 0.216 49 P C 0.587 177.874 177.300 -0.022 0.000 1.150 49 P CA 1.215 64.287 63.100 -0.046 0.000 0.843 49 P CB 0.356 32.034 31.700 -0.037 0.000 0.787 50 D N -1.013 119.377 120.400 -0.016 0.000 2.144 50 D HA -0.146 4.495 4.640 0.001 0.000 0.200 50 D C 1.947 178.236 176.300 -0.018 0.000 0.978 50 D CA 1.095 55.085 54.000 -0.017 0.000 0.833 50 D CB -0.407 40.380 40.800 -0.021 0.000 0.961 50 D HN 0.171 nan 8.370 nan 0.000 0.470 51 E N 0.301 120.490 120.200 -0.019 0.000 2.216 51 E HA 0.017 4.367 4.350 0.001 0.000 0.192 51 E C 2.076 178.672 176.600 -0.006 0.000 0.988 51 E CA 0.280 56.665 56.400 -0.026 0.000 0.834 51 E CB -0.154 29.522 29.700 -0.040 0.000 0.772 51 E HN 0.260 nan 8.360 nan 0.000 0.479 52 I N -0.114 120.465 120.570 0.014 0.000 2.179 52 I HA -0.255 3.916 4.170 0.001 0.000 0.242 52 I C 2.163 178.308 176.117 0.046 0.000 1.088 52 I CA 1.181 62.512 61.300 0.051 0.000 1.357 52 I CB -0.250 37.764 38.000 0.023 0.000 1.051 52 I HN 0.041 nan 8.210 nan 0.000 0.409 53 S N 0.773 116.484 115.700 0.018 0.000 2.368 53 S HA -0.081 4.389 4.470 0.001 0.000 0.224 53 S C 2.027 176.644 174.600 0.028 0.000 1.029 53 S CA 1.101 59.313 58.200 0.020 0.000 0.988 53 S CB -0.284 62.920 63.200 0.008 0.000 0.838 53 S HN 0.289 nan 8.310 nan 0.000 0.462 54 I N 1.610 122.187 120.570 0.012 0.000 2.118 54 I HA -0.246 3.924 4.170 0.001 0.000 0.241 54 I C 2.800 178.932 176.117 0.025 0.000 1.070 54 I CA 1.237 62.541 61.300 0.007 0.000 1.327 54 I CB -0.276 37.715 38.000 -0.016 0.000 1.034 54 I HN 0.267 nan 8.210 nan 0.000 0.405 55 Q N 0.389 120.208 119.800 0.032 0.000 2.119 55 Q HA -0.222 4.119 4.340 0.001 0.000 0.201 55 Q C 2.178 178.243 176.000 0.109 0.000 0.972 55 Q CA 1.246 57.088 55.803 0.065 0.000 0.847 55 Q CB -0.266 28.516 28.738 0.073 0.000 0.903 55 Q HN 0.465 nan 8.270 nan 0.000 0.433 56 K N 0.028 120.489 120.400 0.102 0.000 2.097 56 K HA -0.141 4.179 4.320 0.001 0.000 0.206 56 K C 2.190 178.838 176.600 0.081 0.000 1.049 56 K CA 1.161 57.503 56.287 0.091 0.000 0.933 56 K CB -0.161 32.382 32.500 0.072 0.000 0.717 56 K HN 0.207 nan 8.250 nan 0.000 0.442 57 C N 1.223 120.568 119.300 0.075 0.000 2.466 57 C HA -0.018 4.443 4.460 0.001 0.000 0.278 57 C C 2.500 177.533 174.990 0.072 0.000 1.288 57 C CA 0.818 59.883 59.018 0.079 0.000 1.722 57 C CB -0.589 27.195 27.740 0.073 0.000 2.017 57 C HN 0.519 nan 8.230 nan 0.000 0.488 58 Q N 0.018 119.855 119.800 0.062 0.000 2.224 58 Q HA -0.190 4.151 4.340 0.001 0.000 0.203 58 Q C 2.003 178.041 176.000 0.064 0.000 0.970 58 Q CA 1.621 57.457 55.803 0.056 0.000 0.865 58 Q CB -0.157 28.608 28.738 0.044 0.000 0.922 58 Q HN 0.692 nan 8.270 nan 0.000 0.445 59 E N 0.983 121.228 120.200 0.076 0.000 2.072 59 E HA -0.113 4.238 4.350 0.001 0.000 0.190 59 E C 1.770 178.407 176.600 0.061 0.000 0.982 59 E CA 1.302 57.746 56.400 0.074 0.000 0.803 59 E CB -0.184 29.567 29.700 0.085 0.000 0.755 59 E HN 0.294 nan 8.360 nan 0.000 0.453 60 A N 0.231 123.090 122.820 0.065 0.000 1.877 60 A HA -0.137 4.184 4.320 0.001 0.000 0.216 60 A C 2.486 180.108 177.584 0.062 0.000 1.186 60 A CA 1.679 53.754 52.037 0.063 0.000 0.620 60 A CB -0.890 18.157 19.000 0.079 0.000 0.822 60 A HN 0.195 nan 8.150 nan 0.000 0.443 61 V N 0.069 120.022 119.914 0.065 0.000 2.568 61 V HA -0.287 3.833 4.120 0.001 0.000 0.253 61 V C 2.583 178.707 176.094 0.050 0.000 1.072 61 V CA 2.249 64.585 62.300 0.060 0.000 1.084 61 V CB -0.894 30.964 31.823 0.058 0.000 0.676 61 V HN 0.524 nan 8.190 nan 0.000 0.469 62 R N -0.426 120.102 120.500 0.048 0.000 2.115 62 R HA -0.092 4.249 4.340 0.001 0.000 0.230 62 R C 2.068 178.390 176.300 0.037 0.000 1.111 62 R CA 1.122 57.247 56.100 0.041 0.000 0.976 62 R CB -0.132 30.194 30.300 0.042 0.000 0.870 62 R HN 0.597 nan 8.270 nan 0.000 0.445 63 Q N -0.613 119.210 119.800 0.039 0.000 2.282 63 Q HA 0.092 4.432 4.340 0.001 0.000 0.206 63 Q C 1.068 177.088 176.000 0.034 0.000 0.878 63 Q CA 0.221 56.043 55.803 0.033 0.000 0.944 63 Q CB 1.318 30.074 28.738 0.030 0.000 1.100 63 Q HN 0.149 nan 8.270 nan 0.000 0.509 64 V N -0.585 119.353 119.914 0.040 0.000 3.250 64 V HA -0.080 4.041 4.120 0.001 0.000 0.240 64 V C 1.246 177.365 176.094 0.042 0.000 1.275 64 V CA 0.955 63.281 62.300 0.043 0.000 1.206 64 V CB 0.577 32.432 31.823 0.054 0.000 0.976 64 V HN 0.462 nan 8.190 nan 0.000 0.467 65 Q N 0.226 120.052 119.800 0.044 0.000 3.374 65 Q HA -0.206 4.135 4.340 0.001 0.000 0.194 65 Q C 0.952 176.979 176.000 0.046 0.000 2.268 65 Q CA 1.507 57.334 55.803 0.041 0.000 0.784 65 Q CB -2.162 26.596 28.738 0.034 0.000 0.709 65 Q HN 0.689 nan 8.270 nan 0.000 0.836 66 G N 1.329 110.159 108.800 0.050 0.000 2.553 66 G HA2 0.565 4.526 3.960 0.001 0.000 0.278 66 G HA3 0.565 4.526 3.960 0.001 0.000 0.278 66 G C -2.383 172.559 174.900 0.071 0.000 1.349 66 G CA -0.460 44.673 45.100 0.056 0.000 1.037 66 G HN 0.383 nan 8.290 nan 0.000 0.508 67 P HA 0.362 nan 4.420 nan 0.000 0.275 67 P C -0.843 176.529 177.300 0.120 0.000 1.228 67 P CA -0.164 62.997 63.100 0.102 0.000 0.786 67 P CB 1.893 33.658 31.700 0.109 0.000 0.927 68 V N 3.665 123.662 119.914 0.138 0.000 3.049 68 V HA 0.568 4.688 4.120 0.001 0.000 0.309 68 V C -1.400 174.813 176.094 0.198 0.000 1.148 68 V CA -0.967 61.430 62.300 0.161 0.000 0.990 68 V CB 2.442 34.346 31.823 0.135 0.000 1.039 68 V HN 0.424 nan 8.190 nan 0.000 0.430 69 L N 6.063 127.442 121.223 0.259 0.000 2.381 69 L HA 0.960 5.300 4.340 0.001 0.000 0.268 69 L C -0.863 176.264 176.870 0.428 0.000 0.997 69 L CA -0.232 54.788 54.840 0.300 0.000 0.818 69 L CB 2.084 44.271 42.059 0.213 0.000 1.310 69 L HN 0.753 nan 8.230 nan 0.000 0.416 70 V N 1.057 121.184 119.914 0.355 0.000 3.114 70 V HA 0.996 5.117 4.120 0.001 0.000 0.308 70 V C -1.346 174.864 176.094 0.193 0.000 1.168 70 V CA -0.601 61.898 62.300 0.332 0.000 1.015 70 V CB 1.860 33.786 31.823 0.171 0.000 1.050 70 V HN 0.957 nan 8.190 nan 0.000 0.433 71 E N 0.290 120.534 120.200 0.073 0.000 2.308 71 E HA 0.635 4.985 4.350 0.001 0.000 0.275 71 E C -1.902 174.602 176.600 -0.160 0.000 0.890 71 E CA -0.505 55.721 56.400 -0.289 0.000 0.754 71 E CB 2.364 31.431 29.700 -1.055 0.000 1.207 71 E HN 0.699 nan 8.360 nan 0.000 0.426 72 D N 2.327 122.636 120.400 -0.151 0.000 2.362 72 D HA 0.443 5.084 4.640 0.001 0.000 0.247 72 D C -0.821 175.437 176.300 -0.070 0.000 1.050 72 D CA -0.534 53.416 54.000 -0.084 0.000 0.839 72 D CB 2.246 43.012 40.800 -0.056 0.000 1.283 72 D HN 0.496 nan 8.370 nan 0.000 0.477 73 T N 1.191 115.725 114.554 -0.032 0.000 2.807 73 T HA 0.444 4.795 4.350 0.001 0.000 0.279 73 T C -0.179 174.487 174.700 -0.056 0.000 0.993 73 T CA -0.409 61.698 62.100 0.011 0.000 0.970 73 T CB 0.987 69.924 68.868 0.115 0.000 0.950 73 T HN 0.380 nan 8.240 nan 0.000 0.441 74 C N 2.936 122.160 119.300 -0.127 0.000 2.454 74 C HA 0.830 5.290 4.460 0.001 0.000 0.336 74 C C -0.376 174.343 174.990 -0.452 0.000 1.189 74 C CA -0.923 57.940 59.018 -0.257 0.000 1.877 74 C CB 0.866 28.455 27.740 -0.253 0.000 2.348 74 C HN 0.837 nan 8.230 nan 0.000 0.508 75 L N 1.999 122.845 121.223 -0.628 0.000 2.381 75 L HA 0.695 5.036 4.340 0.001 0.000 0.274 75 L C -1.122 175.274 176.870 -0.791 0.000 0.988 75 L CA 0.108 54.399 54.840 -0.915 0.000 0.824 75 L CB 0.999 42.247 42.059 -1.350 0.000 1.263 75 L HN 0.879 nan 8.230 nan 0.000 0.410 76 C N 5.612 124.445 119.300 -0.777 0.000 2.407 76 C HA 0.537 4.998 4.460 0.001 0.000 0.328 76 C C -0.644 174.131 174.990 -0.358 0.000 1.137 76 C CA -1.034 57.523 59.018 -0.769 0.000 1.390 76 C CB -0.144 26.797 27.740 -1.331 0.000 1.989 76 C HN 0.508 nan 8.230 nan 0.000 0.432 77 F N 2.436 122.153 119.950 -0.389 0.000 2.438 77 F HA 0.220 4.747 4.527 0.001 0.000 0.356 77 F C 1.305 176.978 175.800 -0.212 0.000 1.099 77 F CA -0.703 57.139 58.000 -0.263 0.000 1.185 77 F CB -0.009 38.836 39.000 -0.259 0.000 1.115 77 F HN 0.578 nan 8.300 nan 0.000 0.526 78 N N 1.924 120.662 118.700 0.063 0.000 2.188 78 N HA -0.127 4.613 4.740 0.001 0.000 0.184 78 N C 1.936 177.423 175.510 -0.037 0.000 1.018 78 N CA 1.225 54.301 53.050 0.042 0.000 0.858 78 N CB -0.025 38.507 38.487 0.076 0.000 0.989 78 N HN 0.703 nan 8.380 nan 0.000 0.426 79 A N 0.519 123.275 122.820 -0.107 0.000 2.076 79 A HA -0.062 4.259 4.320 0.001 0.000 0.220 79 A C 1.372 178.724 177.584 -0.387 0.000 1.160 79 A CA 1.033 52.910 52.037 -0.267 0.000 0.653 79 A CB -0.396 18.332 19.000 -0.453 0.000 0.801 79 A HN 0.262 nan 8.150 nan 0.000 0.455 80 L N -1.339 119.719 121.223 -0.275 0.000 3.017 80 L HA 0.337 4.678 4.340 0.001 0.000 0.255 80 L C 1.259 178.046 176.870 -0.137 0.000 1.247 80 L CA 0.185 54.882 54.840 -0.240 0.000 1.038 80 L CB -0.346 41.561 42.059 -0.254 0.000 1.380 80 L HN 0.446 nan 8.230 nan 0.000 0.548 81 G N 0.534 109.283 108.800 -0.085 0.000 2.225 81 G HA2 -0.228 3.733 3.960 0.001 0.000 0.267 81 G HA3 -0.228 3.733 3.960 0.001 0.000 0.267 81 G C 0.937 175.817 174.900 -0.034 0.000 1.024 81 G CA 0.448 45.527 45.100 -0.035 0.000 0.784 81 G HN 0.803 nan 8.290 nan 0.000 0.507 82 G N -2.180 106.578 108.800 -0.070 0.000 2.137 82 G HA2 -0.139 3.822 3.960 0.001 0.000 0.237 82 G HA3 -0.139 3.822 3.960 0.001 0.000 0.237 82 G C 0.318 175.056 174.900 -0.269 0.000 1.002 82 G CA 0.618 45.632 45.100 -0.143 0.000 0.702 82 G HN 1.292 nan 8.290 nan 0.000 0.515 83 L N -0.221 120.829 121.223 -0.288 0.000 2.365 83 L HA 0.494 4.834 4.340 0.001 0.000 0.267 83 L C -0.597 175.824 176.870 -0.748 0.000 1.033 83 L CA -2.345 52.263 54.840 -0.388 0.000 0.802 83 L CB 1.197 43.101 42.059 -0.258 0.000 1.267 83 L HN -0.163 nan 8.230 nan 0.000 0.457 84 P HA -0.139 nan 4.420 nan 0.000 0.226 84 P C 0.936 178.013 177.300 -0.372 0.000 1.146 84 P CA 1.427 64.079 63.100 -0.746 0.000 0.773 84 P CB 0.114 31.136 31.700 -1.129 0.000 0.772 85 G N 1.260 109.763 108.800 -0.494 0.000 2.629 85 G HA2 -0.268 3.693 3.960 0.001 0.000 0.313 85 G HA3 -0.268 3.693 3.960 0.001 0.000 0.313 85 G C -1.452 173.219 174.900 -0.382 0.000 1.217 85 G CA 0.945 45.799 45.100 -0.410 0.000 0.994 85 G HN 0.206 nan 8.290 nan 0.000 0.549 86 P HA 0.084 nan 4.420 nan 0.000 0.242 86 P C 0.430 177.449 177.300 -0.468 0.000 1.197 86 P CA 1.328 64.128 63.100 -0.500 0.000 0.765 86 P CB -0.170 31.176 31.700 -0.591 0.000 0.936 87 Y N -1.608 118.717 120.300 0.042 0.000 2.571 87 Y HA 0.204 4.754 4.550 0.001 0.000 0.275 87 Y C 1.989 178.008 175.900 0.200 0.000 1.179 87 Y CA -0.723 57.518 58.100 0.236 0.000 1.242 87 Y CB -0.823 37.866 38.460 0.382 0.000 1.126 87 Y HN -0.170 nan 8.280 nan 0.000 0.524 88 I N 1.266 121.861 120.570 0.041 0.000 2.264 88 I HA -0.284 3.887 4.170 0.001 0.000 0.248 88 I C 2.353 178.510 176.117 0.068 0.000 1.111 88 I CA 1.514 62.813 61.300 -0.002 0.000 1.382 88 I CB -0.307 37.588 38.000 -0.175 0.000 1.060 88 I HN 0.203 nan 8.210 nan 0.000 0.418 89 K N -0.267 120.068 120.400 -0.107 0.000 2.077 89 K HA -0.269 4.052 4.320 0.001 0.000 0.213 89 K C 2.085 178.551 176.600 -0.223 0.000 1.051 89 K CA 2.744 58.855 56.287 -0.294 0.000 0.929 89 K CB -0.541 31.535 32.500 -0.706 0.000 0.715 89 K HN 0.516 nan 8.250 nan 0.000 0.451 90 W N -0.616 120.769 121.300 0.143 0.000 2.409 90 W HA 0.002 4.663 4.660 0.001 0.000 0.299 90 W C 1.942 178.448 176.519 -0.023 0.000 1.203 90 W CA 0.019 57.386 57.345 0.036 0.000 1.298 90 W CB -0.480 28.968 29.460 -0.019 0.000 1.127 90 W HN -0.010 nan 8.180 nan 0.000 0.528 91 F N -0.243 119.844 119.950 0.228 0.000 2.171 91 F HA -0.225 4.303 4.527 0.001 0.000 0.300 91 F C 2.272 178.143 175.800 0.118 0.000 1.090 91 F CA 0.863 58.945 58.000 0.137 0.000 1.293 91 F CB -0.900 38.139 39.000 0.066 0.000 1.013 91 F HN -0.178 nan 8.300 nan 0.000 0.486 92 L N 0.387 121.767 121.223 0.262 0.000 2.027 92 L HA -0.186 4.155 4.340 0.001 0.000 0.206 92 L C 2.334 179.287 176.870 0.138 0.000 1.074 92 L CA 1.737 56.691 54.840 0.191 0.000 0.745 92 L CB -1.128 41.026 42.059 0.159 0.000 0.898 92 L HN 0.183 nan 8.230 nan 0.000 0.433 93 E N -1.033 119.236 120.200 0.115 0.000 2.110 93 E HA -0.219 4.132 4.350 0.001 0.000 0.193 93 E C 1.865 178.521 176.600 0.092 0.000 0.988 93 E CA 0.967 57.428 56.400 0.101 0.000 0.804 93 E CB 0.275 30.054 29.700 0.132 0.000 0.745 93 E HN 0.291 nan 8.360 nan 0.000 0.458 94 K N -0.183 120.266 120.400 0.082 0.000 2.098 94 K HA 0.009 4.330 4.320 0.001 0.000 0.203 94 K C 2.113 178.753 176.600 0.066 0.000 1.051 94 K CA 0.695 57.008 56.287 0.043 0.000 0.957 94 K CB 0.008 32.487 32.500 -0.035 0.000 0.738 94 K HN 0.217 nan 8.250 nan 0.000 0.447 95 L N -0.313 120.976 121.223 0.109 0.000 2.537 95 L HA 0.120 4.461 4.340 0.001 0.000 0.224 95 L C -0.013 176.940 176.870 0.139 0.000 1.065 95 L CA -0.190 54.730 54.840 0.134 0.000 0.860 95 L CB 0.123 42.300 42.059 0.197 0.000 1.086 95 L HN 0.035 nan 8.230 nan 0.000 0.482 96 K N -1.223 119.264 120.400 0.145 0.000 1.814 96 K HA -0.192 4.128 4.320 0.001 0.000 0.820 96 K C -2.271 174.435 176.600 0.176 0.000 2.437 96 K CA 0.457 56.829 56.287 0.141 0.000 1.524 96 K CB -1.121 31.445 32.500 0.111 0.000 2.773 96 K HN -0.234 nan 8.250 nan 0.000 0.164 97 P HA -0.157 nan 4.420 nan 0.000 0.217 97 P C 0.811 178.224 177.300 0.189 0.000 1.150 97 P CA 1.142 64.361 63.100 0.198 0.000 0.832 97 P CB 0.146 31.949 31.700 0.171 0.000 0.787 98 E N -0.283 120.011 120.200 0.158 0.000 2.118 98 E HA -0.120 4.231 4.350 0.001 0.000 0.195 98 E C 2.138 178.846 176.600 0.181 0.000 0.992 98 E CA 1.704 58.200 56.400 0.161 0.000 0.804 98 E CB -0.955 28.817 29.700 0.121 0.000 0.741 98 E HN 0.201 nan 8.360 nan 0.000 0.458 99 G N 0.394 109.295 108.800 0.169 0.000 2.453 99 G HA2 -0.118 3.843 3.960 0.001 0.000 0.215 99 G HA3 -0.118 3.843 3.960 0.001 0.000 0.215 99 G C 1.747 176.777 174.900 0.216 0.000 1.147 99 G CA 0.044 45.245 45.100 0.168 0.000 0.802 99 G HN 0.192 nan 8.290 nan 0.000 0.535 100 L N 0.005 121.385 121.223 0.262 0.000 2.127 100 L HA -0.137 4.204 4.340 0.001 0.000 0.211 100 L C 2.614 179.646 176.870 0.270 0.000 1.089 100 L CA 1.528 56.572 54.840 0.340 0.000 0.757 100 L CB -0.397 41.889 42.059 0.379 0.000 0.899 100 L HN 0.329 nan 8.230 nan 0.000 0.434 101 H N 0.010 119.136 119.070 0.095 0.000 2.372 101 H HA -0.102 4.454 4.556 0.001 0.000 0.301 101 H C 2.232 177.584 175.328 0.041 0.000 1.065 101 H CA 1.401 57.454 56.048 0.010 0.000 1.364 101 H CB 0.098 29.869 29.762 0.015 0.000 1.406 101 H HN 0.241 nan 8.280 nan 0.000 0.521 102 Q N -0.494 119.273 119.800 -0.056 0.000 2.291 102 Q HA -0.082 4.258 4.340 0.001 0.000 0.206 102 Q C 1.875 177.882 176.000 0.012 0.000 0.976 102 Q CA 0.857 56.607 55.803 -0.088 0.000 0.875 102 Q CB -0.004 28.739 28.738 0.009 0.000 0.927 102 Q HN 0.349 nan 8.270 nan 0.000 0.450 103 L N -0.023 121.266 121.223 0.111 0.000 2.362 103 L HA -0.088 4.252 4.340 0.001 0.000 0.219 103 L C 1.251 178.269 176.870 0.246 0.000 1.134 103 L CA 1.469 56.431 54.840 0.204 0.000 0.807 103 L CB 0.135 42.371 42.059 0.295 0.000 0.927 103 L HN 0.180 nan 8.230 nan 0.000 0.447 104 L N -1.333 119.975 121.223 0.143 0.000 2.818 104 L HA 0.254 4.595 4.340 0.001 0.000 0.243 104 L C 2.099 179.062 176.870 0.155 0.000 1.185 104 L CA 0.297 55.273 54.840 0.226 0.000 0.988 104 L CB -0.309 41.745 42.059 -0.008 0.000 1.292 104 L HN 0.175 nan 8.230 nan 0.000 0.519 105 A N 0.435 123.274 122.820 0.032 0.000 1.940 105 A HA -0.119 4.202 4.320 0.001 0.000 0.219 105 A C 1.885 179.428 177.584 -0.068 0.000 1.176 105 A CA 1.791 53.791 52.037 -0.062 0.000 0.631 105 A CB -0.572 18.384 19.000 -0.073 0.000 0.814 105 A HN 0.428 nan 8.150 nan 0.000 0.446 106 G N -1.723 106.989 108.800 -0.145 0.000 3.814 106 G HA2 0.474 4.435 3.960 0.001 0.000 0.293 106 G HA3 0.474 4.435 3.960 0.001 0.000 0.293 106 G C -0.485 174.062 174.900 -0.589 0.000 1.243 106 G CA -0.318 44.572 45.100 -0.350 0.000 1.053 106 G HN 0.166 nan 8.290 nan 0.000 0.562 107 F N -0.965 118.973 119.950 -0.020 0.000 2.561 107 F HA 0.380 4.908 4.527 0.001 0.000 0.313 107 F C 0.984 176.773 175.800 -0.018 0.000 1.126 107 F CA -0.996 56.997 58.000 -0.012 0.000 0.918 107 F CB 2.058 41.055 39.000 -0.005 0.000 1.199 107 F HN 0.042 nan 8.300 nan 0.000 0.444 108 E N 0.265 120.562 120.200 0.161 0.000 2.072 108 E HA -0.167 4.183 4.350 0.001 0.000 0.191 108 E C 0.058 176.706 176.600 0.080 0.000 0.985 108 E CA 0.923 57.375 56.400 0.087 0.000 0.801 108 E CB 0.104 29.840 29.700 0.060 0.000 0.750 108 E HN 0.459 nan 8.360 nan 0.000 0.452 109 D N 0.768 121.224 120.400 0.094 0.000 2.358 109 D HA -0.033 4.608 4.640 0.001 0.000 0.258 109 D C 0.308 176.613 176.300 0.008 0.000 1.223 109 D CA 0.240 54.265 54.000 0.041 0.000 0.886 109 D CB 0.623 41.442 40.800 0.031 0.000 1.120 109 D HN -0.167 nan 8.370 nan 0.000 0.482 110 K N 1.491 121.880 120.400 -0.018 0.000 2.374 110 K HA 0.053 4.374 4.320 0.001 0.000 0.196 110 K C 0.581 177.120 176.600 -0.101 0.000 1.023 110 K CA -0.130 56.113 56.287 -0.072 0.000 1.103 110 K CB -0.209 32.262 32.500 -0.048 0.000 0.848 110 K HN 0.418 nan 8.250 nan 0.000 0.528 111 S N 0.668 116.340 115.700 -0.047 0.000 2.576 111 S HA 0.587 5.058 4.470 0.001 0.000 0.276 111 S C 0.164 174.782 174.600 0.029 0.000 1.339 111 S CA -0.425 57.768 58.200 -0.011 0.000 1.039 111 S CB 1.388 64.600 63.200 0.021 0.000 0.902 111 S HN 0.239 nan 8.310 nan 0.000 0.516 112 A N 1.547 124.430 122.820 0.106 0.000 2.588 112 A HA 0.808 5.128 4.320 0.001 0.000 0.290 112 A C -1.470 176.322 177.584 0.347 0.000 1.136 112 A CA -0.989 51.158 52.037 0.182 0.000 0.681 112 A CB 0.925 20.033 19.000 0.181 0.000 1.282 112 A HN 1.775 nan 8.150 nan 0.000 0.421 113 Y N -2.235 118.139 120.300 0.122 0.000 2.544 113 Y HA 0.818 5.368 4.550 0.001 0.000 0.342 113 Y C -0.409 175.358 175.900 -0.221 0.000 1.062 113 Y CA -0.909 57.233 58.100 0.070 0.000 1.023 113 Y CB 1.247 39.741 38.460 0.058 0.000 1.308 113 Y HN 1.241 nan 8.280 nan 0.000 0.457 114 A N 3.707 126.423 122.820 -0.173 0.000 2.292 114 A HA 0.719 5.039 4.320 0.001 0.000 0.319 114 A C -1.802 175.754 177.584 -0.047 0.000 1.206 114 A CA -0.653 51.110 52.037 -0.457 0.000 0.835 114 A CB 1.101 19.653 19.000 -0.747 0.000 1.164 114 A HN 0.796 nan 8.150 nan 0.000 0.505 115 L N 2.802 123.984 121.223 -0.069 0.000 2.341 115 L HA 0.680 5.020 4.340 0.001 0.000 0.278 115 L C -0.877 176.061 176.870 0.114 0.000 1.005 115 L CA -0.559 54.346 54.840 0.108 0.000 0.818 115 L CB 1.388 43.529 42.059 0.137 0.000 1.259 115 L HN 0.757 nan 8.230 nan 0.000 0.418 116 C N 3.737 123.168 119.300 0.219 0.000 2.344 116 C HA 0.790 5.250 4.460 0.001 0.000 0.326 116 C C -0.287 174.801 174.990 0.163 0.000 1.201 116 C CA -0.127 59.027 59.018 0.228 0.000 1.410 116 C CB 0.339 28.309 27.740 0.384 0.000 2.070 116 C HN 0.937 nan 8.230 nan 0.000 0.445 117 T N 6.384 120.969 114.554 0.051 0.000 2.772 117 T HA 0.493 4.843 4.350 0.001 0.000 0.288 117 T C -0.713 173.983 174.700 -0.007 0.000 0.994 117 T CA 0.066 62.208 62.100 0.071 0.000 0.951 117 T CB 0.377 69.263 68.868 0.031 0.000 0.933 117 T HN 0.498 nan 8.240 nan 0.000 0.447 118 F N 2.067 122.084 119.950 0.112 0.000 2.399 118 F HA 0.673 5.201 4.527 0.001 0.000 0.334 118 F C 0.579 176.458 175.800 0.131 0.000 1.097 118 F CA -0.706 57.371 58.000 0.129 0.000 1.076 118 F CB 1.253 40.332 39.000 0.133 0.000 1.162 118 F HN 0.584 nan 8.300 nan 0.000 0.495 119 A N 3.810 126.797 122.820 0.278 0.000 2.371 119 A HA 0.786 5.107 4.320 0.001 0.000 0.311 119 A C -1.981 175.724 177.584 0.202 0.000 1.068 119 A CA -0.622 51.514 52.037 0.166 0.000 0.744 119 A CB 1.436 20.489 19.000 0.088 0.000 1.239 119 A HN 0.655 nan 8.150 nan 0.000 0.435 120 L N 1.543 122.857 121.223 0.151 0.000 2.381 120 L HA 0.872 5.213 4.340 0.001 0.000 0.268 120 L C -0.190 176.746 176.870 0.110 0.000 0.997 120 L CA 0.088 55.034 54.840 0.176 0.000 0.818 120 L CB 2.135 44.346 42.059 0.254 0.000 1.310 120 L HN 0.721 nan 8.230 nan 0.000 0.416 121 S N 0.254 116.029 115.700 0.125 0.000 2.546 121 S HA 0.505 4.976 4.470 0.001 0.000 0.274 121 S C 0.592 175.258 174.600 0.111 0.000 1.121 121 S CA 0.146 58.405 58.200 0.098 0.000 0.887 121 S CB 1.529 64.777 63.200 0.080 0.000 1.094 121 S HN 0.836 nan 8.310 nan 0.000 0.474 122 T N 0.440 115.051 114.554 0.095 0.000 3.088 122 T HA 0.364 4.715 4.350 0.001 0.000 0.259 122 T C 1.426 176.171 174.700 0.075 0.000 1.122 122 T CA 0.853 63.008 62.100 0.091 0.000 1.095 122 T CB -0.045 68.871 68.868 0.080 0.000 0.930 122 T HN 1.641 nan 8.240 nan 0.000 0.508 123 G N 1.922 110.763 108.800 0.068 0.000 2.231 123 G HA2 -0.141 3.820 3.960 0.001 0.000 0.206 123 G HA3 -0.141 3.820 3.960 0.001 0.000 0.206 123 G C -0.323 174.605 174.900 0.047 0.000 0.996 123 G CA -0.030 45.106 45.100 0.059 0.000 0.645 123 G HN 0.854 nan 8.290 nan 0.000 0.498 124 D N 0.161 120.587 120.400 0.043 0.000 2.350 124 D HA 0.616 5.257 4.640 0.001 0.000 0.238 124 D C -1.989 174.330 176.300 0.031 0.000 0.989 124 D CA -1.559 52.462 54.000 0.035 0.000 0.921 124 D CB 2.177 42.995 40.800 0.031 0.000 1.297 124 D HN 0.084 nan 8.370 nan 0.000 0.490 125 P HA 0.133 nan 4.420 nan 0.000 0.257 125 P C 0.510 177.821 177.300 0.017 0.000 1.325 125 P CA -0.092 63.021 63.100 0.021 0.000 0.850 125 P CB 0.251 31.963 31.700 0.019 0.000 1.324 126 S N -0.908 114.803 115.700 0.019 0.000 2.496 126 S HA 0.033 4.503 4.470 0.001 0.000 0.224 126 S C 0.956 175.566 174.600 0.016 0.000 0.996 126 S CA 0.441 58.651 58.200 0.015 0.000 0.927 126 S CB -0.135 63.074 63.200 0.016 0.000 0.774 126 S HN 0.253 nan 8.310 nan 0.000 0.524 127 Q N 1.739 121.551 119.800 0.020 0.000 2.316 127 Q HA 0.410 4.750 4.340 0.001 0.000 0.264 127 Q C -2.652 173.358 176.000 0.016 0.000 0.987 127 Q CA -2.048 53.768 55.803 0.022 0.000 0.852 127 Q CB 1.577 30.335 28.738 0.034 0.000 1.287 127 Q HN 0.182 nan 8.270 nan 0.000 0.448 128 P HA 0.168 nan 4.420 nan 0.000 0.274 128 P C -0.206 177.087 177.300 -0.011 0.000 1.246 128 P CA -0.439 62.658 63.100 -0.005 0.000 0.795 128 P CB 0.764 32.455 31.700 -0.016 0.000 1.006 129 V N 2.096 121.999 119.914 -0.018 0.000 2.811 129 V HA 0.162 4.283 4.120 0.001 0.000 0.302 129 V C 1.106 177.149 176.094 -0.085 0.000 1.063 129 V CA 0.086 62.371 62.300 -0.026 0.000 1.088 129 V CB -0.108 31.708 31.823 -0.012 0.000 0.982 129 V HN 0.485 nan 8.190 nan 0.000 0.485 130 R N 3.969 124.389 120.500 -0.132 0.000 2.343 130 R HA 0.536 4.877 4.340 0.001 0.000 0.320 130 R C -1.168 174.859 176.300 -0.456 0.000 0.956 130 R CA -0.530 55.375 56.100 -0.326 0.000 0.836 130 R CB 1.181 31.246 30.300 -0.392 0.000 1.151 130 R HN 0.655 nan 8.270 nan 0.000 0.450 131 L N 4.571 125.493 121.223 -0.500 0.000 2.322 131 L HA 0.534 4.875 4.340 0.001 0.000 0.279 131 L C -0.616 175.880 176.870 -0.624 0.000 1.036 131 L CA -0.687 53.927 54.840 -0.377 0.000 0.807 131 L CB 1.029 42.986 42.059 -0.170 0.000 1.226 131 L HN 0.408 nan 8.230 nan 0.000 0.433 132 F N 1.815 121.773 119.950 0.014 0.000 2.500 132 F HA 0.485 5.012 4.527 0.001 0.000 0.349 132 F C 0.250 176.103 175.800 0.089 0.000 1.127 132 F CA -0.538 57.469 58.000 0.012 0.000 0.998 132 F CB 1.324 40.306 39.000 -0.029 0.000 1.237 132 F HN 0.320 nan 8.300 nan 0.000 0.439 133 R N 1.093 121.706 120.500 0.188 0.000 2.486 133 R HA 0.850 5.191 4.340 0.001 0.000 0.286 133 R C -0.102 176.289 176.300 0.152 0.000 0.999 133 R CA -0.807 55.384 56.100 0.150 0.000 0.993 133 R CB 1.807 32.154 30.300 0.079 0.000 1.084 133 R HN 0.830 nan 8.270 nan 0.000 0.487 134 G N 1.112 110.014 108.800 0.169 0.000 2.746 134 G HA2 0.526 4.487 3.960 0.001 0.000 0.297 134 G HA3 0.526 4.487 3.960 0.001 0.000 0.297 134 G C -1.724 173.301 174.900 0.207 0.000 1.426 134 G CA -0.601 44.600 45.100 0.169 0.000 0.989 134 G HN 0.501 nan 8.290 nan 0.000 0.520 135 R N 0.224 120.849 120.500 0.207 0.000 2.626 135 R HA 0.739 5.080 4.340 0.001 0.000 0.274 135 R C -1.567 174.896 176.300 0.272 0.000 1.031 135 R CA -0.486 55.748 56.100 0.224 0.000 0.898 135 R CB 2.263 32.636 30.300 0.122 0.000 1.222 135 R HN 0.516 nan 8.270 nan 0.000 0.455 136 T N 1.699 116.456 114.554 0.338 0.000 2.912 136 T HA 0.449 4.800 4.350 0.001 0.000 0.299 136 T C -1.053 173.911 174.700 0.440 0.000 1.052 136 T CA -0.446 61.901 62.100 0.411 0.000 0.996 136 T CB 1.835 71.055 68.868 0.587 0.000 1.070 136 T HN 0.567 nan 8.240 nan 0.000 0.465 137 S N 0.818 116.748 115.700 0.385 0.000 2.690 137 S HA 0.977 5.448 4.470 0.001 0.000 0.291 137 S C 0.367 175.139 174.600 0.287 0.000 1.138 137 S CA -0.510 57.908 58.200 0.363 0.000 1.013 137 S CB 1.732 65.048 63.200 0.192 0.000 1.053 137 S HN 1.091 nan 8.310 nan 0.000 0.539 138 G N 0.501 109.370 108.800 0.115 0.000 2.435 138 G HA2 0.584 4.544 3.960 0.001 0.000 0.296 138 G HA3 0.584 4.544 3.960 0.001 0.000 0.296 138 G C -1.961 172.776 174.900 -0.272 0.000 1.240 138 G CA -0.825 44.041 45.100 -0.389 0.000 0.872 138 G HN 0.566 nan 8.290 nan 0.000 0.480 139 R N -0.807 119.429 120.500 -0.441 0.000 2.795 139 R HA 0.603 4.944 4.340 0.001 0.000 0.275 139 R C -0.817 175.336 176.300 -0.245 0.000 0.981 139 R CA -0.827 55.126 56.100 -0.245 0.000 0.917 139 R CB 2.152 32.337 30.300 -0.191 0.000 1.202 139 R HN 0.328 nan 8.270 nan 0.000 0.469 140 I N 3.763 124.219 120.570 -0.191 0.000 2.315 140 I HA 0.286 4.457 4.170 0.001 0.000 0.291 140 I C 0.193 176.226 176.117 -0.140 0.000 1.006 140 I CA -0.346 60.844 61.300 -0.184 0.000 1.265 140 I CB 0.993 38.754 38.000 -0.398 0.000 1.387 140 I HN 0.417 nan 8.210 nan 0.000 0.475 141 V N 3.336 123.120 119.914 -0.216 0.000 3.102 141 V HA 0.884 5.005 4.120 0.001 0.000 0.312 141 V C 0.237 175.918 176.094 -0.687 0.000 1.135 141 V CA -1.192 60.859 62.300 -0.415 0.000 1.022 141 V CB 1.575 33.254 31.823 -0.240 0.000 1.056 141 V HN 0.781 nan 8.190 nan 0.000 0.436 142 A N 2.602 124.870 122.820 -0.919 0.000 2.546 142 A HA 0.511 4.832 4.320 0.001 0.000 0.243 142 A C -2.106 175.363 177.584 -0.192 0.000 1.063 142 A CA -0.525 51.208 52.037 -0.506 0.000 0.757 142 A CB -1.080 17.788 19.000 -0.219 0.000 0.991 142 A HN 0.846 nan 8.150 nan 0.000 0.503 143 P HA 0.142 nan 4.420 nan 0.000 0.264 143 P C -0.282 177.018 177.300 -0.000 0.000 1.179 143 P CA 0.612 63.712 63.100 0.001 0.000 0.763 143 P CB 0.347 32.076 31.700 0.049 0.000 0.806 144 R N 1.677 122.186 120.500 0.015 0.000 2.566 144 R HA 0.635 4.976 4.340 0.001 0.000 0.271 144 R C -0.640 175.680 176.300 0.033 0.000 1.071 144 R CA -0.512 55.596 56.100 0.014 0.000 0.915 144 R CB 2.354 32.651 30.300 -0.004 0.000 1.228 144 R HN 0.806 nan 8.270 nan 0.000 0.449 145 G N 0.243 109.062 108.800 0.031 0.000 2.629 145 G HA2 -0.197 3.764 3.960 0.001 0.000 0.686 145 G HA3 -0.197 3.764 3.960 0.001 0.000 0.686 145 G C 0.386 175.310 174.900 0.040 0.000 1.232 145 G CA -0.455 44.667 45.100 0.037 0.000 0.803 145 G HN 0.844 nan 8.290 nan 0.000 0.638 146 C N -1.293 118.028 119.300 0.035 0.000 2.674 146 C HA 0.383 4.844 4.460 0.001 0.000 0.276 146 C C 0.901 175.912 174.990 0.034 0.000 1.300 146 C CA 0.024 59.060 59.018 0.030 0.000 1.732 146 C CB -0.427 27.326 27.740 0.021 0.000 2.076 146 C HN 0.715 nan 8.230 nan 0.000 0.548 147 Q N 2.875 122.699 119.800 0.041 0.000 2.337 147 Q HA 0.107 4.448 4.340 0.001 0.000 0.255 147 Q C -0.759 175.282 176.000 0.068 0.000 1.205 147 Q CA 0.846 56.676 55.803 0.046 0.000 0.902 147 Q CB 0.046 28.816 28.738 0.053 0.000 1.433 147 Q HN 0.544 nan 8.270 nan 0.000 0.471 148 D N 3.201 123.635 120.400 0.057 0.000 2.435 148 D HA 0.094 4.734 4.640 0.001 0.000 0.230 148 D C -1.340 175.039 176.300 0.131 0.000 1.215 148 D CA -0.029 54.015 54.000 0.074 0.000 0.947 148 D CB -0.521 40.308 40.800 0.048 0.000 1.048 148 D HN 0.413 nan 8.370 nan 0.000 0.512 149 F N 3.791 123.691 119.950 -0.082 0.000 2.716 149 F HA 0.414 4.942 4.527 0.001 0.000 0.354 149 F C 1.161 176.830 175.800 -0.218 0.000 1.168 149 F CA -0.338 57.575 58.000 -0.144 0.000 1.045 149 F CB 0.646 39.542 39.000 -0.174 0.000 1.311 149 F HN 0.511 nan 8.300 nan 0.000 0.477 150 G N 6.169 114.979 108.800 0.017 0.000 2.690 150 G HA2 -0.399 3.562 3.960 0.001 0.000 0.334 150 G HA3 -0.399 3.562 3.960 0.001 0.000 0.334 150 G C 0.736 175.565 174.900 -0.118 0.000 1.250 150 G CA 0.727 45.724 45.100 -0.170 0.000 0.994 150 G HN 0.929 nan 8.290 nan 0.000 0.549 151 W N 0.789 122.048 121.300 -0.068 0.000 3.345 151 W HA 0.345 5.006 4.660 0.001 0.000 0.282 151 W C 1.092 177.646 176.519 0.058 0.000 1.302 151 W CA 0.542 57.892 57.345 0.008 0.000 1.724 151 W CB -0.337 29.122 29.460 -0.002 0.000 1.104 151 W HN 0.273 nan 8.180 nan 0.000 0.694 152 D N 2.429 122.752 120.400 -0.127 0.000 2.149 152 D HA -0.146 4.495 4.640 0.001 0.000 0.198 152 D C -0.654 175.777 176.300 0.218 0.000 0.990 152 D CA 1.535 55.572 54.000 0.061 0.000 0.839 152 D CB -1.499 39.271 40.800 -0.049 0.000 0.948 152 D HN 0.138 nan 8.370 nan 0.000 0.460 153 P HA -0.105 nan 4.420 nan 0.000 0.217 153 P C 1.337 178.716 177.300 0.133 0.000 1.148 153 P CA 1.143 64.320 63.100 0.129 0.000 0.828 153 P CB -0.067 31.696 31.700 0.105 0.000 0.783 154 C N -4.897 114.527 119.300 0.207 0.000 3.000 154 C HA 0.472 4.933 4.460 0.001 0.000 0.286 154 C C 0.268 175.371 174.990 0.189 0.000 1.343 154 C CA -0.934 58.169 59.018 0.142 0.000 1.742 154 C CB -2.024 25.803 27.740 0.145 0.000 2.200 154 C HN 0.015 nan 8.230 nan 0.000 0.621 155 F N 2.717 122.731 119.950 0.107 0.000 2.382 155 F HA 0.467 4.994 4.527 0.001 0.000 0.361 155 F C -0.023 175.706 175.800 -0.118 0.000 1.109 155 F CA -0.555 57.462 58.000 0.028 0.000 1.031 155 F CB 0.685 39.816 39.000 0.218 0.000 1.234 155 F HN 0.310 nan 8.300 nan 0.000 0.445 156 Q N 8.986 128.433 119.800 -0.589 0.000 2.390 156 Q HA 0.371 4.711 4.340 0.001 0.000 0.249 156 Q C -2.537 173.007 176.000 -0.760 0.000 0.996 156 Q CA -2.388 53.106 55.803 -0.515 0.000 0.899 156 Q CB 1.091 29.661 28.738 -0.281 0.000 1.216 156 Q HN 0.314 nan 8.270 nan 0.000 0.465 157 P HA 0.065 nan 4.420 nan 0.000 0.275 157 P C -0.846 176.414 177.300 -0.067 0.000 1.227 157 P CA -0.264 62.579 63.100 -0.428 0.000 0.781 157 P CB 0.839 32.480 31.700 -0.097 0.000 0.906 158 D N 1.229 121.599 120.400 -0.050 0.000 2.472 158 D HA 0.270 4.910 4.640 0.001 0.000 0.237 158 D C 1.671 177.910 176.300 -0.102 0.000 1.141 158 D CA 1.713 55.683 54.000 -0.050 0.000 0.875 158 D CB -0.126 40.656 40.800 -0.029 0.000 1.192 158 D HN 0.706 nan 8.370 nan 0.000 0.450 159 G N 0.879 109.550 108.800 -0.214 0.000 2.234 159 G HA2 -0.241 3.719 3.960 0.001 0.000 0.235 159 G HA3 -0.241 3.719 3.960 0.001 0.000 0.235 159 G C -0.174 174.354 174.900 -0.620 0.000 0.997 159 G CA 0.008 44.831 45.100 -0.460 0.000 0.623 159 G HN 0.451 nan 8.290 nan 0.000 0.514 160 Y N -0.108 120.164 120.300 -0.047 0.000 2.570 160 Y HA 0.645 5.195 4.550 0.001 0.000 0.345 160 Y C 1.075 176.935 175.900 -0.067 0.000 1.014 160 Y CA -0.881 57.193 58.100 -0.044 0.000 1.063 160 Y CB 1.322 39.763 38.460 -0.031 0.000 1.272 160 Y HN 0.037 nan 8.280 nan 0.000 0.477 161 E N 0.158 120.424 120.200 0.111 0.000 2.474 161 E HA 0.074 4.425 4.350 0.001 0.000 0.195 161 E C -0.549 176.064 176.600 0.023 0.000 1.039 161 E CA 0.109 56.530 56.400 0.034 0.000 0.881 161 E CB 0.517 30.230 29.700 0.022 0.000 0.970 161 E HN 0.580 nan 8.360 nan 0.000 0.486 162 Q N 1.415 121.244 119.800 0.048 0.000 2.274 162 Q HA 0.207 4.548 4.340 0.001 0.000 0.260 162 Q C -0.038 175.947 176.000 -0.025 0.000 0.974 162 Q CA -0.497 55.314 55.803 0.014 0.000 0.876 162 Q CB 1.745 30.498 28.738 0.025 0.000 1.297 162 Q HN 0.056 nan 8.270 nan 0.000 0.446 163 T N -1.506 113.035 114.554 -0.022 0.000 2.748 163 T HA 0.034 4.385 4.350 0.001 0.000 0.304 163 T C 0.761 175.503 174.700 0.071 0.000 1.041 163 T CA -0.226 61.862 62.100 -0.020 0.000 1.033 163 T CB 0.312 69.197 68.868 0.028 0.000 0.995 163 T HN 0.419 nan 8.240 nan 0.000 0.536 164 Y N 0.593 120.966 120.300 0.122 0.000 2.333 164 Y HA 0.081 4.632 4.550 0.001 0.000 0.290 164 Y C 2.839 178.765 175.900 0.043 0.000 1.144 164 Y CA 0.629 58.783 58.100 0.091 0.000 1.228 164 Y CB -1.325 37.223 38.460 0.147 0.000 0.985 164 Y HN 0.840 nan 8.280 nan 0.000 0.542 165 A N -0.397 122.542 122.820 0.198 0.000 2.066 165 A HA -0.109 4.211 4.320 0.001 0.000 0.218 165 A C 2.000 179.632 177.584 0.080 0.000 1.157 165 A CA 1.223 53.331 52.037 0.118 0.000 0.670 165 A CB -0.400 18.659 19.000 0.098 0.000 0.804 165 A HN 0.475 nan 8.150 nan 0.000 0.453 166 E N -0.797 119.448 120.200 0.074 0.000 2.371 166 E HA 0.095 4.445 4.350 0.001 0.000 0.194 166 E C 0.208 176.830 176.600 0.037 0.000 1.012 166 E CA -0.067 56.360 56.400 0.045 0.000 0.860 166 E CB -0.009 29.710 29.700 0.032 0.000 0.811 166 E HN 0.619 nan 8.360 nan 0.000 0.502 167 M N 2.051 121.681 119.600 0.049 0.000 2.250 167 M HA 0.191 4.671 4.480 0.001 0.000 0.344 167 M C -2.171 174.136 176.300 0.012 0.000 1.150 167 M CA -2.017 53.297 55.300 0.023 0.000 1.147 167 M CB 0.316 32.929 32.600 0.021 0.000 1.498 167 M HN -0.221 nan 8.290 nan 0.000 0.461 168 P HA 0.040 nan 4.420 nan 0.000 0.268 168 P C -0.384 176.900 177.300 -0.026 0.000 1.208 168 P CA 0.088 63.180 63.100 -0.013 0.000 0.777 168 P CB 0.663 32.352 31.700 -0.017 0.000 0.875 169 K N 1.882 122.264 120.400 -0.030 0.000 2.288 169 K HA -0.032 4.289 4.320 0.001 0.000 0.201 169 K C 2.016 178.581 176.600 -0.058 0.000 1.048 169 K CA 1.309 57.570 56.287 -0.044 0.000 0.956 169 K CB -0.757 31.718 32.500 -0.042 0.000 0.746 169 K HN 0.484 nan 8.250 nan 0.000 0.461 170 A N 0.740 123.529 122.820 -0.050 0.000 1.940 170 A HA -0.243 4.077 4.320 0.001 0.000 0.219 170 A C 2.085 179.621 177.584 -0.081 0.000 1.176 170 A CA 1.925 53.928 52.037 -0.057 0.000 0.631 170 A CB -0.445 18.529 19.000 -0.043 0.000 0.814 170 A HN 0.494 nan 8.150 nan 0.000 0.446 171 E N -0.405 119.748 120.200 -0.078 0.000 2.076 171 E HA -0.170 4.181 4.350 0.001 0.000 0.190 171 E C 2.091 178.608 176.600 -0.138 0.000 0.979 171 E CA 1.171 57.510 56.400 -0.102 0.000 0.807 171 E CB -0.123 29.527 29.700 -0.083 0.000 0.761 171 E HN 0.617 nan 8.360 nan 0.000 0.454 172 K N 0.416 120.747 120.400 -0.115 0.000 2.001 172 K HA -0.129 4.191 4.320 0.001 0.000 0.208 172 K C 1.698 178.186 176.600 -0.187 0.000 1.048 172 K CA 1.511 57.706 56.287 -0.154 0.000 0.932 172 K CB -0.045 32.350 32.500 -0.175 0.000 0.715 172 K HN 0.054 nan 8.250 nan 0.000 0.437 173 N N 0.525 119.137 118.700 -0.146 0.000 2.588 173 N HA -0.135 4.606 4.740 0.001 0.000 0.190 173 N C 0.899 176.291 175.510 -0.196 0.000 1.094 173 N CA 1.053 54.038 53.050 -0.108 0.000 0.921 173 N CB -0.016 38.432 38.487 -0.065 0.000 0.959 173 N HN 0.309 nan 8.380 nan 0.000 0.448 174 A N -0.603 122.014 122.820 -0.339 0.000 2.303 174 A HA 0.233 4.553 4.320 0.001 0.000 0.217 174 A C 1.574 178.642 177.584 -0.859 0.000 1.205 174 A CA 0.343 51.984 52.037 -0.661 0.000 0.875 174 A CB 0.394 19.177 19.000 -0.361 0.000 0.910 174 A HN 0.162 nan 8.150 nan 0.000 0.501 175 V N -3.289 116.370 119.914 -0.426 0.000 3.380 175 V HA 0.229 4.349 4.120 0.001 0.000 0.277 175 V C 0.648 176.842 176.094 0.168 0.000 1.590 175 V CA 0.643 62.877 62.300 -0.110 0.000 1.019 175 V CB -0.505 31.307 31.823 -0.019 0.000 0.828 175 V HN 0.430 nan 8.190 nan 0.000 0.427 176 S N 0.966 116.721 115.700 0.092 0.000 2.624 176 S HA 0.253 4.724 4.470 0.001 0.000 0.263 176 S C 1.294 176.035 174.600 0.235 0.000 1.287 176 S CA 0.689 58.954 58.200 0.109 0.000 0.990 176 S CB 0.612 63.592 63.200 -0.367 0.000 0.950 176 S HN 0.845 nan 8.310 nan 0.000 0.561 177 H N 0.283 119.525 119.070 0.287 0.000 2.394 177 H HA -0.129 4.428 4.556 0.001 0.000 0.297 177 H C 2.133 177.592 175.328 0.219 0.000 1.113 177 H CA 1.715 57.916 56.048 0.256 0.000 1.277 177 H CB -0.214 29.692 29.762 0.239 0.000 1.370 177 H HN 0.611 nan 8.280 nan 0.000 0.506 178 R N -0.224 120.062 120.500 -0.357 0.000 2.073 178 R HA -0.095 4.245 4.340 0.001 0.000 0.229 178 R C 2.020 178.349 176.300 0.048 0.000 1.120 178 R CA 1.074 57.128 56.100 -0.077 0.000 0.967 178 R CB -0.306 29.892 30.300 -0.171 0.000 0.862 178 R HN 0.412 nan 8.270 nan 0.000 0.436 179 F N 1.895 121.789 119.950 -0.093 0.000 2.043 179 F HA -0.282 4.246 4.527 0.001 0.000 0.297 179 F C 2.150 177.943 175.800 -0.010 0.000 1.121 179 F CA 1.632 59.599 58.000 -0.056 0.000 1.199 179 F CB -0.233 38.742 39.000 -0.041 0.000 0.968 179 F HN -0.102 nan 8.300 nan 0.000 0.478 180 R N 0.838 121.290 120.500 -0.080 0.000 2.133 180 R HA -0.212 4.129 4.340 0.001 0.000 0.247 180 R C 2.351 178.570 176.300 -0.136 0.000 1.151 180 R CA 1.450 57.462 56.100 -0.147 0.000 0.971 180 R CB -1.663 28.716 30.300 0.132 0.000 0.866 180 R HN 0.528 nan 8.270 nan 0.000 0.447 181 A N 0.850 123.660 122.820 -0.016 0.000 1.872 181 A HA -0.028 4.293 4.320 0.001 0.000 0.214 181 A C 2.334 179.817 177.584 -0.168 0.000 1.187 181 A CA 0.785 52.855 52.037 0.056 0.000 0.614 181 A CB -0.432 18.763 19.000 0.325 0.000 0.826 181 A HN 0.194 nan 8.150 nan 0.000 0.442 182 L N -0.685 120.346 121.223 -0.319 0.000 2.376 182 L HA -0.080 4.261 4.340 0.001 0.000 0.219 182 L C 2.306 178.933 176.870 -0.406 0.000 1.133 182 L CA 0.222 54.767 54.840 -0.491 0.000 0.816 182 L CB -0.365 41.415 42.059 -0.465 0.000 0.933 182 L HN 0.350 nan 8.230 nan 0.000 0.449 183 L N -0.096 120.864 121.223 -0.438 0.000 2.141 183 L HA -0.155 4.186 4.340 0.001 0.000 0.209 183 L C 2.318 179.065 176.870 -0.205 0.000 1.094 183 L CA 1.736 56.341 54.840 -0.392 0.000 0.763 183 L CB -0.341 41.374 42.059 -0.574 0.000 0.908 183 L HN 0.233 nan 8.230 nan 0.000 0.437 184 E N -1.357 118.749 120.200 -0.157 0.000 2.190 184 E HA -0.135 4.215 4.350 0.001 0.000 0.191 184 E C 2.037 178.527 176.600 -0.183 0.000 0.978 184 E CA 0.648 57.033 56.400 -0.024 0.000 0.839 184 E CB -0.074 29.716 29.700 0.150 0.000 0.787 184 E HN 0.337 nan 8.360 nan 0.000 0.473 185 L N 1.462 122.360 121.223 -0.541 0.000 2.083 185 L HA -0.209 4.132 4.340 0.001 0.000 0.209 185 L C 2.119 178.856 176.870 -0.222 0.000 1.083 185 L CA 1.758 56.007 54.840 -0.985 0.000 0.752 185 L CB -0.070 41.438 42.059 -0.919 0.000 0.899 185 L HN 0.033 nan 8.230 nan 0.000 0.433 186 Q N -1.105 118.646 119.800 -0.081 0.000 2.123 186 Q HA -0.173 4.168 4.340 0.001 0.000 0.199 186 Q C 2.104 178.190 176.000 0.144 0.000 0.966 186 Q CA 1.023 56.912 55.803 0.143 0.000 0.845 186 Q CB -0.167 28.591 28.738 0.033 0.000 0.907 186 Q HN 0.463 nan 8.270 nan 0.000 0.439 187 E N 0.503 120.736 120.200 0.054 0.000 2.070 187 E HA -0.228 4.123 4.350 0.001 0.000 0.197 187 E C 1.713 178.370 176.600 0.095 0.000 1.004 187 E CA 1.145 57.586 56.400 0.068 0.000 0.805 187 E CB -0.242 29.492 29.700 0.058 0.000 0.744 187 E HN 0.357 nan 8.360 nan 0.000 0.451 188 Y N 0.011 120.271 120.300 -0.067 0.000 2.132 188 Y HA -0.251 4.300 4.550 0.001 0.000 0.280 188 Y C 0.831 176.552 175.900 -0.297 0.000 1.193 188 Y CA 1.381 59.373 58.100 -0.181 0.000 1.157 188 Y CB -0.364 37.908 38.460 -0.312 0.000 0.966 188 Y HN -0.097 nan 8.280 nan 0.000 0.511 189 F N 0.000 119.953 119.950 0.004 0.000 2.286 189 F HA 0.000 4.528 4.527 0.001 0.000 0.279 189 F CA 0.000 57.937 58.000 -0.104 0.000 1.383 189 F CB 0.000 38.921 39.000 -0.132 0.000 1.145 189 F HN 0.000 nan 8.300 nan 0.000 0.574