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 1seh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MMKKIDVKIL DPRVGKEFPL PTYATSGSAG LDLRACLNDA VELAPGDTTL DATA SEQUENCE VPTGLAIHIA DPSLAAMMLP RSGLGHKHGI VLGNLVGLID SDYQGQLMIS DATA SEQUENCE VWNRGQDSFT IQPGERIAQM IFVPVVQAEF NLVEDFDATX R 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.273 176.300 -0.046 0.000 1.140 1 M CA 0.000 55.283 55.300 -0.029 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.016 0.000 1.302 2 M N 1.952 121.521 119.600 -0.052 0.000 2.472 2 M HA 0.740 5.216 4.480 -0.006 0.000 0.331 2 M C -0.525 175.733 176.300 -0.069 0.000 1.170 2 M CA -0.498 54.761 55.300 -0.068 0.000 1.009 2 M CB 2.258 34.821 32.600 -0.062 0.000 1.672 2 M HN 0.542 nan 8.290 nan 0.000 0.453 3 K N 2.205 122.548 120.400 -0.096 0.000 2.513 3 K HA 0.404 4.721 4.320 -0.006 0.000 0.251 3 K C -1.501 175.022 176.600 -0.128 0.000 0.939 3 K CA -0.609 55.612 56.287 -0.110 0.000 0.793 3 K CB 2.389 34.809 32.500 -0.134 0.000 1.241 3 K HN 0.646 nan 8.250 nan 0.000 0.431 4 K N 3.380 123.723 120.400 -0.096 0.000 2.276 4 K HA 0.390 4.706 4.320 -0.006 0.000 0.283 4 K C -0.149 176.387 176.600 -0.107 0.000 1.044 4 K CA -0.115 56.121 56.287 -0.086 0.000 0.944 4 K CB 0.715 33.183 32.500 -0.054 0.000 1.012 4 K HN 0.432 nan 8.250 nan 0.000 0.472 5 I N 2.855 123.359 120.570 -0.111 0.000 2.466 5 I HA 0.097 4.263 4.170 -0.006 0.000 0.289 5 I C -0.595 175.500 176.117 -0.036 0.000 1.026 5 I CA -1.001 60.238 61.300 -0.102 0.000 1.078 5 I CB 1.971 39.865 38.000 -0.176 0.000 1.249 5 I HN 0.463 nan 8.210 nan 0.000 0.429 6 D N 5.597 125.991 120.400 -0.011 0.000 2.455 6 D HA 0.262 4.899 4.640 -0.006 0.000 0.241 6 D C -0.311 176.024 176.300 0.058 0.000 1.138 6 D CA 0.427 54.445 54.000 0.031 0.000 0.877 6 D CB 1.288 42.127 40.800 0.064 0.000 1.187 6 D HN 0.267 nan 8.370 nan 0.000 0.451 7 V N -0.451 119.492 119.914 0.049 0.000 2.709 7 V HA 0.536 4.652 4.120 -0.006 0.000 0.308 7 V C -0.616 175.503 176.094 0.042 0.000 1.062 7 V CA -1.006 61.327 62.300 0.056 0.000 0.901 7 V CB 2.253 34.110 31.823 0.055 0.000 1.003 7 V HN 0.354 nan 8.190 nan 0.000 0.425 8 K N 4.357 124.780 120.400 0.037 0.000 2.274 8 K HA 0.637 4.954 4.320 -0.006 0.000 0.262 8 K C -1.035 175.582 176.600 0.028 0.000 0.961 8 K CA -0.856 55.445 56.287 0.023 0.000 0.833 8 K CB 1.669 34.173 32.500 0.007 0.000 1.102 8 K HN 0.872 nan 8.250 nan 0.000 0.436 9 I N 6.799 127.385 120.570 0.027 0.000 2.337 9 I HA 0.021 4.187 4.170 -0.006 0.000 0.291 9 I C 0.993 177.127 176.117 0.027 0.000 1.046 9 I CA -0.133 61.187 61.300 0.033 0.000 1.324 9 I CB 0.840 38.858 38.000 0.030 0.000 1.409 9 I HN 0.639 nan 8.210 nan 0.000 0.494 10 L N 4.383 125.627 121.223 0.034 0.000 2.354 10 L HA 0.197 4.533 4.340 -0.006 0.000 0.212 10 L C 0.642 177.533 176.870 0.035 0.000 1.091 10 L CA 0.560 55.417 54.840 0.029 0.000 0.828 10 L CB -0.024 42.053 42.059 0.030 0.000 0.973 10 L HN 0.596 nan 8.230 nan 0.000 0.461 11 D N 0.477 120.907 120.400 0.050 0.000 2.502 11 D HA 0.196 4.832 4.640 -0.006 0.000 0.249 11 D C -1.992 174.330 176.300 0.037 0.000 1.092 11 D CA -1.839 52.194 54.000 0.055 0.000 0.839 11 D CB 2.683 43.543 40.800 0.101 0.000 1.264 11 D HN -0.177 nan 8.370 nan 0.000 0.511 12 P HA -0.006 nan 4.420 nan 0.000 0.234 12 P C 0.956 178.227 177.300 -0.049 0.000 1.167 12 P CA 0.362 63.453 63.100 -0.014 0.000 0.763 12 P CB 0.442 32.129 31.700 -0.021 0.000 0.835 13 R N -0.443 120.008 120.500 -0.082 0.000 2.189 13 R HA 0.067 4.403 4.340 -0.006 0.000 0.218 13 R C 0.614 176.853 176.300 -0.102 0.000 1.074 13 R CA 0.227 56.191 56.100 -0.226 0.000 0.991 13 R CB -0.338 29.635 30.300 -0.545 0.000 0.883 13 R HN 0.064 nan 8.270 nan 0.000 0.457 14 V N 1.028 120.974 119.914 0.054 0.000 2.521 14 V HA 0.181 4.297 4.120 -0.006 0.000 0.286 14 V C 1.238 177.367 176.094 0.058 0.000 1.034 14 V CA 1.111 63.483 62.300 0.120 0.000 1.045 14 V CB 0.819 32.722 31.823 0.133 0.000 0.974 14 V HN 0.726 nan 8.190 nan 0.000 0.480 15 G N 4.291 113.129 108.800 0.062 0.000 2.175 15 G HA2 -0.214 3.742 3.960 -0.006 0.000 0.244 15 G HA3 -0.214 3.742 3.960 -0.006 0.000 0.244 15 G C 0.563 175.470 174.900 0.012 0.000 0.982 15 G CA 0.570 45.691 45.100 0.035 0.000 0.641 15 G HN 0.617 nan 8.290 nan 0.000 0.527 16 K N -0.913 119.480 120.400 -0.011 0.000 3.857 16 K HA 0.317 4.633 4.320 -0.006 0.000 0.259 16 K C 1.665 178.228 176.600 -0.063 0.000 1.373 16 K CA 0.187 56.447 56.287 -0.044 0.000 1.484 16 K CB -0.007 32.450 32.500 -0.072 0.000 2.418 16 K HN 0.020 nan 8.250 nan 0.000 0.500 17 E N 0.804 120.899 120.200 -0.175 0.000 2.110 17 E HA -0.043 4.303 4.350 -0.006 0.000 0.193 17 E C -0.080 176.480 176.600 -0.067 0.000 0.988 17 E CA 1.244 57.503 56.400 -0.236 0.000 0.804 17 E CB 0.016 29.401 29.700 -0.525 0.000 0.745 17 E HN 0.174 nan 8.360 nan 0.000 0.458 18 F N 0.768 120.721 119.950 0.005 0.000 2.311 18 F HA 0.328 4.855 4.527 -0.000 0.000 0.371 18 F C -2.117 173.687 175.800 0.006 0.000 1.083 18 F CA -3.174 54.830 58.000 0.006 0.000 1.113 18 F CB 1.271 40.276 39.000 0.008 0.000 1.349 18 F HN -0.276 nan 8.300 nan 0.000 0.470 19 P HA -0.045 nan 4.420 nan 0.000 0.265 19 P C -0.027 177.325 177.300 0.086 0.000 1.187 19 P CA 0.149 63.309 63.100 0.099 0.000 0.766 19 P CB 0.716 32.459 31.700 0.072 0.000 0.820 20 L N 5.597 126.857 121.223 0.062 0.000 2.506 20 L HA 0.065 4.401 4.340 -0.006 0.000 0.281 20 L C -1.640 175.243 176.870 0.022 0.000 1.228 20 L CA -1.321 53.546 54.840 0.046 0.000 0.850 20 L CB -0.481 41.600 42.059 0.037 0.000 1.110 20 L HN 0.302 nan 8.230 nan 0.000 0.496 21 P HA 0.054 nan 4.420 nan 0.000 0.265 21 P C -0.808 176.450 177.300 -0.071 0.000 1.193 21 P CA -0.014 63.063 63.100 -0.038 0.000 0.765 21 P CB 0.535 32.209 31.700 -0.042 0.000 0.823 22 T N -0.129 114.366 114.554 -0.098 0.000 2.896 22 T HA 0.491 4.837 4.350 -0.006 0.000 0.297 22 T C -0.808 173.788 174.700 -0.173 0.000 1.108 22 T CA -0.816 61.225 62.100 -0.098 0.000 1.004 22 T CB 0.630 69.500 68.868 0.003 0.000 1.159 22 T HN 0.094 nan 8.240 nan 0.000 0.499 23 Y N 0.935 121.263 120.300 0.046 0.000 2.402 23 Y HA 0.476 5.023 4.550 -0.006 0.000 0.333 23 Y C 1.755 177.675 175.900 0.033 0.000 1.076 23 Y CA -0.270 57.855 58.100 0.043 0.000 1.299 23 Y CB 0.798 39.282 38.460 0.040 0.000 1.197 23 Y HN 0.963 nan 8.280 nan 0.000 0.517 24 A N 2.434 125.350 122.820 0.161 0.000 1.930 24 A HA -0.035 4.281 4.320 -0.006 0.000 0.217 24 A C 1.126 178.769 177.584 0.097 0.000 1.175 24 A CA 1.786 53.883 52.037 0.100 0.000 0.627 24 A CB -0.525 18.520 19.000 0.074 0.000 0.815 24 A HN 0.723 nan 8.150 nan 0.000 0.443 25 T N -4.848 109.774 114.554 0.112 0.000 2.865 25 T HA 0.444 4.790 4.350 -0.006 0.000 0.294 25 T C 0.858 175.594 174.700 0.059 0.000 1.119 25 T CA 0.236 62.380 62.100 0.073 0.000 1.007 25 T CB 1.309 70.206 68.868 0.049 0.000 1.225 25 T HN 0.466 nan 8.240 nan 0.000 0.515 26 S N -0.314 115.398 115.700 0.021 0.000 2.442 26 S HA 0.080 4.546 4.470 -0.006 0.000 0.236 26 S C 1.835 176.406 174.600 -0.050 0.000 1.007 26 S CA 0.903 59.090 58.200 -0.021 0.000 0.965 26 S CB -0.879 62.311 63.200 -0.017 0.000 0.773 26 S HN 1.208 nan 8.310 nan 0.000 0.504 27 G N 0.449 109.238 108.800 -0.018 0.000 3.233 27 G HA2 0.355 4.311 3.960 -0.006 0.000 0.234 27 G HA3 0.355 4.311 3.960 -0.006 0.000 0.234 27 G C 0.004 174.904 174.900 -0.001 0.000 1.137 27 G CA -0.427 44.660 45.100 -0.021 0.000 0.763 27 G HN 0.435 nan 8.290 nan 0.000 0.549 28 S N 0.265 115.983 115.700 0.030 0.000 2.549 28 S HA 0.431 4.897 4.470 -0.006 0.000 0.279 28 S C 1.452 176.120 174.600 0.114 0.000 1.321 28 S CA 0.116 58.382 58.200 0.110 0.000 1.054 28 S CB 1.670 65.008 63.200 0.230 0.000 0.899 28 S HN 0.392 nan 8.310 nan 0.000 0.497 29 A N 3.066 125.969 122.820 0.138 0.000 2.030 29 A HA 0.436 4.752 4.320 -0.006 0.000 0.215 29 A C 1.069 178.833 177.584 0.301 0.000 1.164 29 A CA 0.676 52.802 52.037 0.148 0.000 0.697 29 A CB -0.253 18.802 19.000 0.091 0.000 0.827 29 A HN 0.799 nan 8.150 nan 0.000 0.457 30 G N -0.812 108.170 108.800 0.303 0.000 2.569 30 G HA2 0.568 4.524 3.960 -0.006 0.000 0.300 30 G HA3 0.568 4.524 3.960 -0.006 0.000 0.300 30 G C -1.001 173.933 174.900 0.057 0.000 1.269 30 G CA -0.579 44.646 45.100 0.209 0.000 0.959 30 G HN 0.609 nan 8.290 nan 0.000 0.478 31 L N -1.361 119.783 121.223 -0.132 0.000 2.346 31 L HA 0.679 5.015 4.340 -0.006 0.000 0.274 31 L C -0.898 175.905 176.870 -0.113 0.000 1.007 31 L CA -1.224 53.457 54.840 -0.266 0.000 0.818 31 L CB 1.739 43.537 42.059 -0.436 0.000 1.284 31 L HN 0.164 nan 8.230 nan 0.000 0.424 32 D N 2.638 122.986 120.400 -0.086 0.000 2.256 32 D HA 0.513 5.149 4.640 -0.006 0.000 0.250 32 D C -0.428 175.846 176.300 -0.042 0.000 1.093 32 D CA 0.157 54.129 54.000 -0.046 0.000 0.882 32 D CB 1.912 42.697 40.800 -0.025 0.000 1.185 32 D HN 0.489 nan 8.370 nan 0.000 0.437 33 L N 2.288 123.490 121.223 -0.035 0.000 2.322 33 L HA 0.480 4.816 4.340 -0.006 0.000 0.279 33 L C 0.756 177.604 176.870 -0.038 0.000 1.036 33 L CA -0.711 54.111 54.840 -0.029 0.000 0.807 33 L CB 1.382 43.425 42.059 -0.027 0.000 1.226 33 L HN 0.065 nan 8.230 nan 0.000 0.433 34 R N 1.411 121.882 120.500 -0.050 0.000 2.732 34 R HA 0.666 5.002 4.340 -0.006 0.000 0.278 34 R C -0.501 175.701 176.300 -0.164 0.000 0.976 34 R CA -0.871 55.168 56.100 -0.100 0.000 0.963 34 R CB 1.833 32.072 30.300 -0.102 0.000 1.150 34 R HN 0.703 nan 8.270 nan 0.000 0.478 35 A N 1.366 124.051 122.820 -0.224 0.000 2.396 35 A HA 0.106 4.422 4.320 -0.006 0.000 0.279 35 A C -0.106 177.181 177.584 -0.496 0.000 1.165 35 A CA -0.277 51.610 52.037 -0.250 0.000 0.824 35 A CB 0.064 18.956 19.000 -0.181 0.000 1.100 35 A HN 0.795 nan 8.150 nan 0.000 0.516 36 C N 6.138 125.242 119.300 -0.326 0.000 2.135 36 C HA 0.660 5.116 4.460 -0.006 0.000 0.345 36 C C -0.275 174.670 174.990 -0.075 0.000 1.067 36 C CA -0.418 58.435 59.018 -0.275 0.000 1.517 36 C CB -2.559 25.193 27.740 0.020 0.000 1.923 36 C HN 0.710 nan 8.230 nan 0.000 0.466 37 L N 5.387 126.554 121.223 -0.095 0.000 2.371 37 L HA 0.519 4.856 4.340 -0.006 0.000 0.262 37 L C 0.743 177.705 176.870 0.153 0.000 1.006 37 L CA -0.625 54.230 54.840 0.026 0.000 0.818 37 L CB 1.669 43.710 42.059 -0.031 0.000 1.354 37 L HN 0.411 nan 8.230 nan 0.000 0.415 38 N N -0.038 118.729 118.700 0.112 0.000 2.300 38 N HA 0.031 4.768 4.740 -0.006 0.000 0.179 38 N C -0.493 175.068 175.510 0.085 0.000 1.016 38 N CA 0.863 53.978 53.050 0.109 0.000 0.876 38 N CB 0.286 38.813 38.487 0.068 0.000 0.979 38 N HN 0.586 nan 8.380 nan 0.000 0.432 39 D N -1.048 119.386 120.400 0.055 0.000 2.583 39 D HA 0.354 4.990 4.640 -0.006 0.000 0.248 39 D C -0.790 175.518 176.300 0.013 0.000 1.209 39 D CA -0.608 53.412 54.000 0.033 0.000 0.848 39 D CB 2.356 43.169 40.800 0.021 0.000 1.431 39 D HN -0.028 nan 8.370 nan 0.000 0.436 40 A N 0.555 123.372 122.820 -0.004 0.000 2.520 40 A HA 0.357 4.673 4.320 -0.006 0.000 0.235 40 A C -0.081 177.492 177.584 -0.019 0.000 1.065 40 A CA 0.005 52.026 52.037 -0.027 0.000 0.764 40 A CB 0.375 19.345 19.000 -0.050 0.000 1.002 40 A HN 0.276 nan 8.150 nan 0.000 0.502 41 V N 2.527 122.429 119.914 -0.019 0.000 2.409 41 V HA 0.299 4.416 4.120 -0.006 0.000 0.291 41 V C -0.051 176.042 176.094 -0.001 0.000 1.020 41 V CA -0.507 61.793 62.300 -0.000 0.000 0.848 41 V CB 1.385 33.218 31.823 0.016 0.000 0.990 41 V HN 0.996 nan 8.190 nan 0.000 0.430 42 E N 3.789 123.990 120.200 0.000 0.000 2.259 42 E HA 0.445 4.791 4.350 -0.006 0.000 0.281 42 E C -1.065 175.562 176.600 0.044 0.000 1.037 42 E CA -0.270 56.133 56.400 0.005 0.000 0.854 42 E CB 1.305 31.002 29.700 -0.004 0.000 1.051 42 E HN 0.509 nan 8.360 nan 0.000 0.409 43 L N 4.529 125.801 121.223 0.082 0.000 2.318 43 L HA 0.606 4.942 4.340 -0.006 0.000 0.277 43 L C -0.581 176.346 176.870 0.095 0.000 1.008 43 L CA -0.394 54.508 54.840 0.102 0.000 0.846 43 L CB 0.911 43.054 42.059 0.140 0.000 1.220 43 L HN 0.639 nan 8.230 nan 0.000 0.423 44 A N 6.312 129.175 122.820 0.072 0.000 2.366 44 A HA 0.629 4.945 4.320 -0.006 0.000 0.249 44 A C -2.363 175.257 177.584 0.060 0.000 1.084 44 A CA -1.162 50.912 52.037 0.060 0.000 0.794 44 A CB -0.521 18.509 19.000 0.050 0.000 1.034 44 A HN 0.627 nan 8.150 nan 0.000 0.491 45 P HA 0.196 nan 4.420 nan 0.000 0.262 45 P C 1.024 178.365 177.300 0.068 0.000 1.182 45 P CA 2.108 65.223 63.100 0.024 0.000 0.761 45 P CB 0.501 32.210 31.700 0.015 0.000 0.795 46 G N 1.918 110.779 108.800 0.103 0.000 2.225 46 G HA2 -0.194 3.763 3.960 -0.006 0.000 0.254 46 G HA3 -0.194 3.763 3.960 -0.006 0.000 0.254 46 G C 0.035 175.130 174.900 0.325 0.000 0.988 46 G CA -0.166 45.086 45.100 0.253 0.000 0.625 46 G HN 0.498 nan 8.290 nan 0.000 0.527 47 D N 0.723 121.263 120.400 0.233 0.000 2.294 47 D HA 0.658 5.295 4.640 -0.006 0.000 0.250 47 D C 0.296 176.765 176.300 0.281 0.000 1.058 47 D CA 0.432 54.552 54.000 0.199 0.000 0.950 47 D CB 1.313 42.184 40.800 0.118 0.000 1.158 47 D HN 0.083 nan 8.370 nan 0.000 0.453 48 T N 0.126 114.787 114.554 0.178 0.000 2.863 48 T HA 0.592 4.938 4.350 -0.006 0.000 0.285 48 T C -0.380 174.372 174.700 0.088 0.000 1.009 48 T CA -0.576 61.615 62.100 0.152 0.000 0.989 48 T CB 1.853 70.755 68.868 0.057 0.000 1.004 48 T HN 0.222 nan 8.240 nan 0.000 0.455 49 T N 1.976 116.579 114.554 0.081 0.000 2.916 49 T HA 0.593 4.939 4.350 -0.006 0.000 0.305 49 T C -1.660 173.065 174.700 0.042 0.000 1.119 49 T CA -0.610 61.522 62.100 0.053 0.000 1.008 49 T CB 1.161 70.062 68.868 0.055 0.000 1.129 49 T HN 0.372 nan 8.240 nan 0.000 0.480 50 L N 5.532 126.772 121.223 0.028 0.000 2.260 50 L HA 0.681 5.017 4.340 -0.006 0.000 0.289 50 L C -0.867 176.014 176.870 0.019 0.000 1.057 50 L CA -0.145 54.707 54.840 0.021 0.000 0.811 50 L CB 0.916 42.984 42.059 0.015 0.000 1.184 50 L HN 0.472 nan 8.230 nan 0.000 0.429 51 V N 7.778 127.701 119.914 0.015 0.000 2.384 51 V HA 0.493 4.609 4.120 -0.006 0.000 0.287 51 V C -2.084 174.012 176.094 0.003 0.000 1.020 51 V CA -1.607 60.696 62.300 0.004 0.000 0.850 51 V CB 1.428 33.248 31.823 -0.004 0.000 0.987 51 V HN 0.690 nan 8.190 nan 0.000 0.436 52 P HA 0.247 nan 4.420 nan 0.000 0.274 52 P C 0.716 178.016 177.300 -0.000 0.000 1.231 52 P CA -0.187 62.922 63.100 0.016 0.000 0.790 52 P CB 0.729 32.446 31.700 0.028 0.000 0.951 53 T N -3.162 111.403 114.554 0.018 0.000 3.014 53 T HA 0.262 4.608 4.350 -0.006 0.000 0.250 53 T C 1.337 176.065 174.700 0.047 0.000 1.060 53 T CA 0.567 62.675 62.100 0.014 0.000 1.040 53 T CB -0.879 68.005 68.868 0.027 0.000 0.971 53 T HN 0.645 nan 8.240 nan 0.000 0.497 54 G N 1.533 110.371 108.800 0.063 0.000 2.155 54 G HA2 -0.137 3.819 3.960 -0.006 0.000 0.257 54 G HA3 -0.137 3.819 3.960 -0.006 0.000 0.257 54 G C -0.174 174.769 174.900 0.072 0.000 0.983 54 G CA 0.547 45.696 45.100 0.083 0.000 0.676 54 G HN 1.140 nan 8.290 nan 0.000 0.528 55 L N -3.776 117.485 121.223 0.064 0.000 2.469 55 L HA 1.054 5.390 4.340 -0.006 0.000 0.256 55 L C -0.299 176.609 176.870 0.063 0.000 1.006 55 L CA -0.955 53.921 54.840 0.060 0.000 0.832 55 L CB 1.539 43.637 42.059 0.066 0.000 1.421 55 L HN 1.147 nan 8.230 nan 0.000 0.410 56 A N 1.842 124.692 122.820 0.050 0.000 2.401 56 A HA 0.944 5.260 4.320 -0.006 0.000 0.310 56 A C -0.634 176.992 177.584 0.069 0.000 1.075 56 A CA -0.568 51.493 52.037 0.041 0.000 0.746 56 A CB 1.306 20.288 19.000 -0.030 0.000 1.277 56 A HN 1.174 nan 8.150 nan 0.000 0.425 57 I N -1.166 119.469 120.570 0.109 0.000 2.846 57 I HA 0.613 4.779 4.170 -0.006 0.000 0.307 57 I C -0.495 175.738 176.117 0.193 0.000 1.053 57 I CA -0.656 60.735 61.300 0.152 0.000 1.050 57 I CB 2.289 40.416 38.000 0.212 0.000 1.239 57 I HN 0.811 nan 8.210 nan 0.000 0.439 58 H N 4.559 123.663 119.070 0.058 0.000 2.953 58 H HA 0.461 5.013 4.556 -0.006 0.000 0.290 58 H C -0.053 175.314 175.328 0.065 0.000 1.113 58 H CA -0.596 55.481 56.048 0.048 0.000 1.454 58 H CB 1.641 31.409 29.762 0.010 0.000 1.525 58 H HN 0.791 nan 8.280 nan 0.000 0.505 59 I N 3.830 124.432 120.570 0.053 0.000 2.226 59 I HA -0.269 3.897 4.170 -0.006 0.000 0.245 59 I C 2.044 178.032 176.117 -0.216 0.000 1.100 59 I CA 1.690 62.983 61.300 -0.011 0.000 1.374 59 I CB -0.163 37.924 38.000 0.145 0.000 1.057 59 I HN 0.861 nan 8.210 nan 0.000 0.413 60 A N -0.440 122.159 122.820 -0.369 0.000 3.261 60 A HA -0.316 4.000 4.320 -0.006 0.000 0.240 60 A C 0.981 178.482 177.584 -0.138 0.000 0.644 60 A CA 1.386 53.139 52.037 -0.474 0.000 1.228 60 A CB -1.879 16.697 19.000 -0.707 0.000 1.281 60 A HN 0.483 nan 8.150 nan 0.000 0.685 61 D N 0.836 121.182 120.400 -0.089 0.000 2.325 61 D HA 0.439 5.075 4.640 -0.006 0.000 0.251 61 D C -1.054 175.248 176.300 0.003 0.000 1.196 61 D CA -1.326 52.654 54.000 -0.034 0.000 0.866 61 D CB 1.115 41.896 40.800 -0.031 0.000 1.101 61 D HN 0.307 nan 8.370 nan 0.000 0.476 62 P HA -0.075 nan 4.420 nan 0.000 0.234 62 P C 0.731 178.045 177.300 0.024 0.000 1.167 62 P CA 0.438 63.553 63.100 0.025 0.000 0.763 62 P CB 0.071 31.783 31.700 0.021 0.000 0.835 63 S N -1.610 114.102 115.700 0.021 0.000 2.605 63 S HA 0.187 4.653 4.470 -0.006 0.000 0.217 63 S C 0.525 175.147 174.600 0.037 0.000 0.958 63 S CA -0.283 57.931 58.200 0.024 0.000 0.919 63 S CB -0.675 62.535 63.200 0.016 0.000 0.780 63 S HN 0.036 nan 8.310 nan 0.000 0.507 64 L N 0.854 122.107 121.223 0.051 0.000 2.388 64 L HA 0.871 5.207 4.340 -0.006 0.000 0.264 64 L C -0.259 176.673 176.870 0.104 0.000 0.998 64 L CA -0.779 54.113 54.840 0.087 0.000 0.817 64 L CB 2.141 44.262 42.059 0.103 0.000 1.338 64 L HN 0.214 nan 8.230 nan 0.000 0.414 65 A N 1.403 124.293 122.820 0.117 0.000 2.532 65 A HA 0.989 5.305 4.320 -0.006 0.000 0.290 65 A C -1.427 176.193 177.584 0.060 0.000 1.143 65 A CA -0.383 51.708 52.037 0.089 0.000 0.728 65 A CB 1.893 20.916 19.000 0.037 0.000 1.317 65 A HN 0.739 nan 8.150 nan 0.000 0.414 66 A N 0.323 123.106 122.820 -0.062 0.000 2.374 66 A HA 0.826 5.142 4.320 -0.006 0.000 0.317 66 A C -0.645 176.817 177.584 -0.203 0.000 1.094 66 A CA -0.449 51.400 52.037 -0.313 0.000 0.765 66 A CB 0.993 19.605 19.000 -0.647 0.000 1.268 66 A HN 0.779 nan 8.150 nan 0.000 0.438 67 M N 2.277 121.747 119.600 -0.216 0.000 2.253 67 M HA 0.412 4.888 4.480 -0.006 0.000 0.314 67 M C -0.857 175.358 176.300 -0.142 0.000 1.019 67 M CA 0.045 55.264 55.300 -0.135 0.000 0.932 67 M CB 1.930 34.481 32.600 -0.082 0.000 1.606 67 M HN 0.673 nan 8.290 nan 0.000 0.430 68 M N 4.749 124.284 119.600 -0.108 0.000 2.188 68 M HA 0.576 5.052 4.480 -0.006 0.000 0.357 68 M C -1.040 175.228 176.300 -0.053 0.000 1.204 68 M CA -0.303 54.946 55.300 -0.085 0.000 1.095 68 M CB 0.940 33.496 32.600 -0.072 0.000 1.604 68 M HN 0.569 nan 8.290 nan 0.000 0.464 69 L N 3.404 124.602 121.223 -0.042 0.000 2.333 69 L HA 0.657 4.993 4.340 -0.006 0.000 0.263 69 L C -2.423 174.437 176.870 -0.018 0.000 1.014 69 L CA -2.318 52.508 54.840 -0.023 0.000 0.820 69 L CB 1.996 44.043 42.059 -0.019 0.000 1.352 69 L HN 0.352 nan 8.230 nan 0.000 0.421 70 P HA 0.119 nan 4.420 nan 0.000 0.270 70 P C -0.932 176.357 177.300 -0.017 0.000 1.223 70 P CA -0.236 62.854 63.100 -0.017 0.000 0.785 70 P CB 0.431 32.121 31.700 -0.017 0.000 0.923 71 R N 0.764 121.251 120.500 -0.022 0.000 2.539 71 R HA 0.124 4.460 4.340 -0.006 0.000 0.275 71 R C 1.689 177.988 176.300 -0.001 0.000 1.077 71 R CA 0.048 56.143 56.100 -0.009 0.000 1.097 71 R CB 0.306 30.602 30.300 -0.007 0.000 1.018 71 R HN 0.570 nan 8.270 nan 0.000 0.483 72 S N 1.571 117.277 115.700 0.010 0.000 2.368 72 S HA -0.126 4.340 4.470 -0.006 0.000 0.225 72 S C 1.951 176.579 174.600 0.047 0.000 1.030 72 S CA 1.040 59.249 58.200 0.016 0.000 0.999 72 S CB -0.411 62.790 63.200 0.001 0.000 0.844 72 S HN 0.787 nan 8.310 nan 0.000 0.459 73 G N 1.915 110.748 108.800 0.055 0.000 2.404 73 G HA2 0.024 3.981 3.960 -0.006 0.000 0.215 73 G HA3 0.024 3.981 3.960 -0.006 0.000 0.215 73 G C 1.512 176.481 174.900 0.115 0.000 1.174 73 G CA 0.795 45.952 45.100 0.095 0.000 0.780 73 G HN 0.477 nan 8.290 nan 0.000 0.537 74 L N 0.803 122.073 121.223 0.079 0.000 2.012 74 L HA -0.053 4.283 4.340 -0.006 0.000 0.210 74 L C 3.161 179.999 176.870 -0.054 0.000 1.073 74 L CA 1.254 56.103 54.840 0.016 0.000 0.748 74 L CB -0.740 41.246 42.059 -0.122 0.000 0.891 74 L HN 0.349 nan 8.230 nan 0.000 0.431 75 G N -1.278 107.494 108.800 -0.046 0.000 2.434 75 G HA2 -0.334 3.622 3.960 -0.006 0.000 0.214 75 G HA3 -0.334 3.622 3.960 -0.006 0.000 0.214 75 G C 1.362 176.230 174.900 -0.054 0.000 1.202 75 G CA 1.074 46.131 45.100 -0.071 0.000 0.788 75 G HN 0.416 nan 8.290 nan 0.000 0.539 76 H N 0.472 119.490 119.070 -0.086 0.000 2.293 76 H HA 0.051 4.603 4.556 -0.007 0.000 0.300 76 H C 2.414 177.665 175.328 -0.128 0.000 1.082 76 H CA 2.163 58.157 56.048 -0.091 0.000 1.308 76 H CB -0.080 29.641 29.762 -0.068 0.000 1.375 76 H HN 0.352 nan 8.280 nan 0.000 0.495 77 K N -1.306 118.942 120.400 -0.254 0.000 2.098 77 K HA -0.067 4.250 4.320 -0.006 0.000 0.203 77 K C 1.203 177.473 176.600 -0.549 0.000 1.051 77 K CA 1.079 57.093 56.287 -0.455 0.000 0.957 77 K CB 0.204 32.459 32.500 -0.407 0.000 0.738 77 K HN 0.491 nan 8.250 nan 0.000 0.447 78 H N -1.513 117.456 119.070 -0.168 0.000 2.705 78 H HA 0.176 4.729 4.556 -0.006 0.000 0.269 78 H C 0.663 175.830 175.328 -0.269 0.000 0.998 78 H CA 0.667 56.601 56.048 -0.189 0.000 1.193 78 H CB 1.271 30.887 29.762 -0.243 0.000 1.485 78 H HN 0.468 nan 8.280 nan 0.000 0.521 79 G N 2.057 110.738 108.800 -0.197 0.000 2.249 79 G HA2 -0.241 3.715 3.960 -0.006 0.000 0.273 79 G HA3 -0.241 3.715 3.960 -0.006 0.000 0.273 79 G C -0.040 174.649 174.900 -0.353 0.000 1.036 79 G CA 0.068 45.003 45.100 -0.274 0.000 0.824 79 G HN 0.220 nan 8.290 nan 0.000 0.504 80 I N 1.037 121.400 120.570 -0.345 0.000 2.359 80 I HA 0.520 4.686 4.170 -0.006 0.000 0.284 80 I C 0.894 176.860 176.117 -0.252 0.000 1.018 80 I CA -0.764 60.301 61.300 -0.392 0.000 1.173 80 I CB 0.676 38.268 38.000 -0.680 0.000 1.326 80 I HN 0.256 nan 8.210 nan 0.000 0.462 81 V N 5.496 125.292 119.914 -0.195 0.000 3.204 81 V HA 0.639 4.755 4.120 -0.006 0.000 0.308 81 V C -0.532 175.593 176.094 0.052 0.000 1.324 81 V CA -0.979 61.278 62.300 -0.072 0.000 1.042 81 V CB 2.197 33.973 31.823 -0.078 0.000 1.167 81 V HN 0.364 nan 8.190 nan 0.000 0.478 82 L N 0.638 121.938 121.223 0.129 0.000 2.309 82 L HA 0.613 4.949 4.340 -0.006 0.000 0.282 82 L C 1.609 178.632 176.870 0.255 0.000 1.036 82 L CA -0.017 54.910 54.840 0.146 0.000 0.806 82 L CB 1.623 43.723 42.059 0.068 0.000 1.220 82 L HN 0.938 nan 8.230 nan 0.000 0.429 83 G N 1.334 110.243 108.800 0.183 0.000 2.443 83 G HA2 -0.205 3.751 3.960 -0.006 0.000 0.219 83 G HA3 -0.205 3.751 3.960 -0.006 0.000 0.219 83 G C 0.941 175.783 174.900 -0.096 0.000 1.131 83 G CA 0.398 45.512 45.100 0.024 0.000 0.775 83 G HN 0.773 nan 8.290 nan 0.000 0.547 84 N N 0.500 119.182 118.700 -0.031 0.000 2.270 84 N HA 0.125 4.861 4.740 -0.006 0.000 0.198 84 N C 1.416 176.918 175.510 -0.014 0.000 1.117 84 N CA 0.359 53.380 53.050 -0.048 0.000 0.845 84 N CB 0.297 38.754 38.487 -0.050 0.000 0.980 84 N HN 0.398 nan 8.380 nan 0.000 0.486 85 L N -2.513 118.733 121.223 0.040 0.000 3.153 85 L HA -0.264 4.072 4.340 -0.006 0.000 0.369 85 L C -0.553 176.337 176.870 0.034 0.000 3.110 85 L CA 1.465 56.346 54.840 0.068 0.000 2.423 85 L CB -1.500 40.592 42.059 0.055 0.000 2.474 85 L HN 0.075 nan 8.230 nan 0.000 0.797 86 V N -0.154 119.763 119.914 0.005 0.000 2.638 86 V HA 0.719 4.836 4.120 -0.006 0.000 0.306 86 V C 0.372 176.448 176.094 -0.032 0.000 1.052 86 V CA 0.082 62.374 62.300 -0.013 0.000 0.885 86 V CB 1.625 33.440 31.823 -0.015 0.000 0.999 86 V HN 0.287 nan 8.190 nan 0.000 0.424 87 G N 3.625 112.398 108.800 -0.045 0.000 2.347 87 G HA2 0.570 4.526 3.960 -0.006 0.000 0.314 87 G HA3 0.570 4.526 3.960 -0.006 0.000 0.314 87 G C -1.093 173.758 174.900 -0.082 0.000 1.126 87 G CA -0.399 44.661 45.100 -0.066 0.000 0.929 87 G HN 0.559 nan 8.290 nan 0.000 0.441 88 L N 4.476 125.648 121.223 -0.085 0.000 2.264 88 L HA 0.509 4.846 4.340 -0.006 0.000 0.289 88 L C -0.549 176.258 176.870 -0.105 0.000 1.044 88 L CA -0.804 53.987 54.840 -0.082 0.000 0.807 88 L CB 0.899 42.922 42.059 -0.060 0.000 1.192 88 L HN 0.283 nan 8.230 nan 0.000 0.425 89 I N 4.590 125.107 120.570 -0.089 0.000 2.330 89 I HA 0.306 4.472 4.170 -0.006 0.000 0.289 89 I C -0.027 176.097 176.117 0.012 0.000 1.001 89 I CA -0.531 60.730 61.300 -0.066 0.000 1.193 89 I CB 0.874 38.857 38.000 -0.028 0.000 1.345 89 I HN 0.551 nan 8.210 nan 0.000 0.461 90 D N 3.777 124.197 120.400 0.034 0.000 2.339 90 D HA 0.057 4.694 4.640 -0.006 0.000 0.245 90 D C 1.295 177.690 176.300 0.159 0.000 1.115 90 D CA 0.070 54.121 54.000 0.084 0.000 0.917 90 D CB 1.492 42.341 40.800 0.081 0.000 1.192 90 D HN 0.593 nan 8.370 nan 0.000 0.428 91 S N 0.707 116.487 115.700 0.132 0.000 2.419 91 S HA -0.209 4.257 4.470 -0.006 0.000 0.233 91 S C 0.917 175.646 174.600 0.216 0.000 1.016 91 S CA 1.095 59.380 58.200 0.143 0.000 0.974 91 S CB -0.071 63.179 63.200 0.084 0.000 0.786 91 S HN 0.548 nan 8.310 nan 0.000 0.492 92 D N -0.890 119.639 120.400 0.215 0.000 2.363 92 D HA 0.070 4.706 4.640 -0.006 0.000 0.214 92 D C 0.080 176.502 176.300 0.202 0.000 1.093 92 D CA -0.674 53.468 54.000 0.238 0.000 0.837 92 D CB -0.898 39.994 40.800 0.152 0.000 0.948 92 D HN 0.610 nan 8.370 nan 0.000 0.507 93 Y N 1.505 121.867 120.300 0.104 0.000 2.402 93 Y HA 0.169 4.715 4.550 -0.006 0.000 0.333 93 Y C 0.856 176.790 175.900 0.057 0.000 1.076 93 Y CA 0.309 58.444 58.100 0.057 0.000 1.299 93 Y CB 0.858 39.350 38.460 0.052 0.000 1.197 93 Y HN -0.148 nan 8.280 nan 0.000 0.517 94 Q N 4.281 123.704 119.800 -0.630 0.000 2.127 94 Q HA 0.232 4.569 4.340 -0.006 0.000 0.222 94 Q C 0.570 176.179 176.000 -0.651 0.000 0.794 94 Q CA -0.133 55.367 55.803 -0.506 0.000 1.010 94 Q CB 1.287 29.792 28.738 -0.388 0.000 1.170 94 Q HN 0.912 nan 8.270 nan 0.000 0.479 95 G N 0.866 108.865 108.800 -1.335 0.000 2.616 95 G HA2 0.097 4.053 3.960 -0.006 0.000 0.268 95 G HA3 0.097 4.053 3.960 -0.006 0.000 0.268 95 G C -0.504 174.226 174.900 -0.283 0.000 1.213 95 G CA -0.342 44.323 45.100 -0.726 0.000 0.926 95 G HN 0.134 nan 8.290 nan 0.000 0.523 96 Q N -0.730 119.065 119.800 -0.009 0.000 2.330 96 Q HA 0.109 4.445 4.340 -0.006 0.000 0.279 96 Q C -0.072 176.068 176.000 0.233 0.000 1.024 96 Q CA -0.118 55.739 55.803 0.091 0.000 0.900 96 Q CB 0.292 29.073 28.738 0.071 0.000 1.221 96 Q HN 0.349 nan 8.270 nan 0.000 0.396 97 L N 4.941 126.282 121.223 0.196 0.000 2.418 97 L HA 0.157 4.493 4.340 -0.006 0.000 0.274 97 L C -0.155 176.770 176.870 0.092 0.000 1.135 97 L CA -0.045 54.896 54.840 0.169 0.000 0.870 97 L CB 0.344 42.474 42.059 0.119 0.000 1.154 97 L HN 0.609 nan 8.230 nan 0.000 0.462 98 M N 4.893 124.531 119.600 0.064 0.000 2.456 98 M HA 0.514 4.990 4.480 -0.006 0.000 0.324 98 M C -0.584 175.719 176.300 0.005 0.000 1.124 98 M CA -0.689 54.631 55.300 0.033 0.000 0.959 98 M CB 2.429 35.050 32.600 0.034 0.000 1.692 98 M HN 0.261 nan 8.290 nan 0.000 0.444 99 I N 1.433 122.005 120.570 0.004 0.000 2.389 99 I HA 0.229 4.395 4.170 -0.006 0.000 0.288 99 I C 0.398 176.520 176.117 0.008 0.000 0.999 99 I CA -0.461 60.838 61.300 -0.002 0.000 1.129 99 I CB 1.382 39.379 38.000 -0.005 0.000 1.288 99 I HN 0.667 nan 8.210 nan 0.000 0.444 100 S N 6.521 122.227 115.700 0.009 0.000 2.416 100 S HA 0.384 4.850 4.470 -0.006 0.000 0.302 100 S C -0.284 174.353 174.600 0.060 0.000 1.120 100 S CA -0.386 57.829 58.200 0.025 0.000 1.067 100 S CB -0.163 63.041 63.200 0.008 0.000 1.057 100 S HN 0.330 nan 8.310 nan 0.000 0.518 101 V N 7.011 126.967 119.914 0.072 0.000 2.383 101 V HA 0.465 4.581 4.120 -0.006 0.000 0.275 101 V C -0.292 175.906 176.094 0.173 0.000 1.036 101 V CA -0.782 61.570 62.300 0.088 0.000 0.889 101 V CB 0.776 32.628 31.823 0.050 0.000 0.985 101 V HN 0.905 nan 8.190 nan 0.000 0.459 102 W N 6.021 127.297 121.300 -0.040 0.000 2.600 102 W HA 0.498 5.153 4.660 -0.007 0.000 0.325 102 W C -0.386 176.104 176.519 -0.047 0.000 1.034 102 W CA -1.332 55.993 57.345 -0.033 0.000 1.226 102 W CB 1.357 30.799 29.460 -0.030 0.000 1.379 102 W HN 0.512 nan 8.180 nan 0.000 0.466 103 N N 5.435 124.005 118.700 -0.217 0.000 2.521 103 N HA 0.074 4.810 4.740 -0.006 0.000 0.236 103 N C 1.049 176.092 175.510 -0.780 0.000 1.067 103 N CA -0.131 52.682 53.050 -0.395 0.000 0.939 103 N CB 0.531 38.950 38.487 -0.113 0.000 1.201 103 N HN 0.702 nan 8.380 nan 0.000 0.511 104 R N 1.614 121.425 120.500 -1.149 0.000 2.313 104 R HA 0.258 4.594 4.340 -0.006 0.000 0.199 104 R C 0.930 176.942 176.300 -0.479 0.000 0.958 104 R CA -0.116 55.284 56.100 -1.167 0.000 1.047 104 R CB 0.163 29.604 30.300 -1.432 0.000 0.955 104 R HN 0.315 nan 8.270 nan 0.000 0.481 105 G N 0.239 108.837 108.800 -0.337 0.000 2.857 105 G HA2 0.207 4.163 3.960 -0.006 0.000 0.217 105 G HA3 0.207 4.163 3.960 -0.006 0.000 0.217 105 G C -0.324 174.510 174.900 -0.110 0.000 1.357 105 G CA -0.617 44.367 45.100 -0.194 0.000 1.033 105 G HN 0.146 nan 8.290 nan 0.000 0.571 106 Q N -0.357 119.399 119.800 -0.074 0.000 2.217 106 Q HA 0.257 4.593 4.340 -0.006 0.000 0.217 106 Q C -0.744 175.248 176.000 -0.012 0.000 0.844 106 Q CA 0.129 55.911 55.803 -0.036 0.000 0.957 106 Q CB 1.184 29.903 28.738 -0.032 0.000 1.127 106 Q HN 0.366 nan 8.270 nan 0.000 0.503 107 D N -0.149 120.249 120.400 -0.003 0.000 2.391 107 D HA 0.173 4.809 4.640 -0.006 0.000 0.245 107 D C -0.668 175.675 176.300 0.072 0.000 1.069 107 D CA -0.213 53.809 54.000 0.036 0.000 0.831 107 D CB 1.946 42.780 40.800 0.056 0.000 1.204 107 D HN -0.118 nan 8.370 nan 0.000 0.503 108 S N 1.749 117.491 115.700 0.069 0.000 2.563 108 S HA 0.208 4.674 4.470 -0.006 0.000 0.284 108 S C -0.640 174.050 174.600 0.151 0.000 1.331 108 S CA -0.057 58.195 58.200 0.087 0.000 1.047 108 S CB 0.087 63.315 63.200 0.047 0.000 0.859 108 S HN 0.357 nan 8.310 nan 0.000 0.514 109 F N 2.526 122.463 119.950 -0.023 0.000 2.556 109 F HA 0.421 4.944 4.527 -0.006 0.000 0.314 109 F C -0.239 175.534 175.800 -0.045 0.000 1.106 109 F CA -0.488 57.487 58.000 -0.042 0.000 0.911 109 F CB 1.861 40.828 39.000 -0.056 0.000 1.190 109 F HN 0.449 nan 8.300 nan 0.000 0.448 110 T N 7.220 121.370 114.554 -0.673 0.000 2.728 110 T HA 0.454 4.801 4.350 -0.006 0.000 0.296 110 T C 0.130 174.467 174.700 -0.606 0.000 0.940 110 T CA -0.214 61.602 62.100 -0.474 0.000 1.013 110 T CB 0.110 68.755 68.868 -0.372 0.000 0.912 110 T HN 0.356 nan 8.240 nan 0.000 0.484 111 I N 4.155 124.627 120.570 -0.163 0.000 2.322 111 I HA 0.150 4.316 4.170 -0.006 0.000 0.292 111 I C 0.665 176.735 176.117 -0.078 0.000 1.060 111 I CA -0.622 60.671 61.300 -0.011 0.000 1.309 111 I CB 0.512 38.575 38.000 0.104 0.000 1.415 111 I HN 0.326 nan 8.210 nan 0.000 0.492 112 Q N 7.561 127.303 119.800 -0.098 0.000 2.259 112 Q HA 0.384 4.721 4.340 -0.006 0.000 0.246 112 Q C -2.281 173.667 176.000 -0.086 0.000 0.920 112 Q CA -2.028 53.726 55.803 -0.083 0.000 0.895 112 Q CB 1.008 29.697 28.738 -0.083 0.000 1.220 112 Q HN 0.283 nan 8.270 nan 0.000 0.439 113 P HA -0.015 nan 4.420 nan 0.000 0.262 113 P C 0.583 177.758 177.300 -0.207 0.000 1.182 113 P CA 1.095 64.101 63.100 -0.156 0.000 0.761 113 P CB 0.338 32.104 31.700 0.110 0.000 0.795 114 G N 1.621 110.051 108.800 -0.617 0.000 2.205 114 G HA2 -0.279 3.677 3.960 -0.006 0.000 0.261 114 G HA3 -0.279 3.677 3.960 -0.006 0.000 0.261 114 G C 0.278 175.093 174.900 -0.141 0.000 0.980 114 G CA 0.227 45.125 45.100 -0.336 0.000 0.632 114 G HN 0.652 nan 8.290 nan 0.000 0.533 115 E N 1.138 121.263 120.200 -0.126 0.000 2.384 115 E HA 0.433 4.779 4.350 -0.006 0.000 0.266 115 E C 0.826 177.398 176.600 -0.047 0.000 1.012 115 E CA -0.329 56.041 56.400 -0.049 0.000 0.901 115 E CB 0.205 29.897 29.700 -0.013 0.000 0.967 115 E HN 0.437 nan 8.360 nan 0.000 0.435 116 R N 4.408 124.898 120.500 -0.016 0.000 2.343 116 R HA 0.140 4.476 4.340 -0.006 0.000 0.326 116 R C 0.365 176.660 176.300 -0.009 0.000 1.055 116 R CA -0.034 56.057 56.100 -0.015 0.000 0.961 116 R CB 0.207 30.506 30.300 -0.001 0.000 0.978 116 R HN 0.629 nan 8.270 nan 0.000 0.443 117 I N 1.686 122.243 120.570 -0.022 0.000 4.288 117 I HA 0.267 4.433 4.170 -0.006 0.000 0.331 117 I C -0.199 175.900 176.117 -0.030 0.000 1.322 117 I CA 0.310 61.597 61.300 -0.022 0.000 1.149 117 I CB 0.846 38.836 38.000 -0.016 0.000 1.112 117 I HN 0.668 nan 8.210 nan 0.000 0.403 118 A N 0.045 122.848 122.820 -0.028 0.000 2.581 118 A HA 0.760 5.076 4.320 -0.006 0.000 0.290 118 A C -1.487 176.079 177.584 -0.030 0.000 1.119 118 A CA -0.614 51.405 52.037 -0.029 0.000 0.670 118 A CB 1.028 20.011 19.000 -0.029 0.000 1.280 118 A HN 0.154 nan 8.150 nan 0.000 0.425 119 Q N -0.274 119.506 119.800 -0.033 0.000 2.484 119 Q HA 0.853 5.189 4.340 -0.006 0.000 0.285 119 Q C -1.113 174.852 176.000 -0.059 0.000 1.097 119 Q CA -0.822 54.958 55.803 -0.038 0.000 0.802 119 Q CB 2.181 30.907 28.738 -0.019 0.000 1.444 119 Q HN 0.824 nan 8.270 nan 0.000 0.429 120 M N 2.653 122.206 119.600 -0.078 0.000 2.326 120 M HA 0.558 5.034 4.480 -0.006 0.000 0.292 120 M C -1.803 174.407 176.300 -0.149 0.000 1.081 120 M CA -0.854 54.355 55.300 -0.152 0.000 0.919 120 M CB 2.133 34.615 32.600 -0.198 0.000 1.634 120 M HN 0.846 nan 8.290 nan 0.000 0.451 121 I N -0.007 120.445 120.570 -0.197 0.000 2.603 121 I HA 0.630 4.796 4.170 -0.006 0.000 0.300 121 I C -1.754 174.185 176.117 -0.296 0.000 1.017 121 I CA -0.706 60.542 61.300 -0.087 0.000 1.098 121 I CB 1.876 39.879 38.000 0.005 0.000 1.279 121 I HN 0.567 nan 8.210 nan 0.000 0.437 122 F N 4.368 124.369 119.950 0.086 0.000 2.411 122 F HA 0.665 5.188 4.527 -0.007 0.000 0.352 122 F C -0.140 175.688 175.800 0.045 0.000 1.123 122 F CA -0.684 57.355 58.000 0.064 0.000 1.044 122 F CB 1.959 41.005 39.000 0.077 0.000 1.135 122 F HN 0.164 nan 8.300 nan 0.000 0.461 123 V N 3.979 123.984 119.914 0.153 0.000 2.735 123 V HA 0.478 4.594 4.120 -0.006 0.000 0.310 123 V C -2.415 173.731 176.094 0.087 0.000 1.061 123 V CA -2.538 59.819 62.300 0.095 0.000 0.913 123 V CB 2.146 33.996 31.823 0.045 0.000 1.005 123 V HN 0.446 nan 8.190 nan 0.000 0.428 124 P HA 0.279 nan 4.420 nan 0.000 0.268 124 P C -0.796 176.528 177.300 0.039 0.000 1.205 124 P CA 0.068 63.198 63.100 0.050 0.000 0.771 124 P CB 0.727 32.448 31.700 0.036 0.000 0.858 125 V N 0.669 120.605 119.914 0.036 0.000 2.914 125 V HA 0.689 4.805 4.120 -0.006 0.000 0.314 125 V C -0.690 175.418 176.094 0.023 0.000 1.084 125 V CA -1.018 61.299 62.300 0.028 0.000 0.963 125 V CB 2.262 34.101 31.823 0.027 0.000 1.025 125 V HN 0.166 nan 8.190 nan 0.000 0.432 126 V N 2.862 122.788 119.914 0.021 0.000 2.495 126 V HA 0.464 4.580 4.120 -0.006 0.000 0.298 126 V C -0.166 175.937 176.094 0.015 0.000 1.031 126 V CA -0.389 61.922 62.300 0.019 0.000 0.871 126 V CB 1.549 33.385 31.823 0.022 0.000 0.988 126 V HN 1.018 nan 8.190 nan 0.000 0.432 127 Q N 2.921 122.725 119.800 0.007 0.000 2.322 127 Q HA 0.623 4.959 4.340 -0.006 0.000 0.256 127 Q C 0.019 176.013 176.000 -0.009 0.000 0.960 127 Q CA -0.319 55.478 55.803 -0.009 0.000 0.934 127 Q CB 1.720 30.449 28.738 -0.016 0.000 1.200 127 Q HN 0.909 nan 8.270 nan 0.000 0.435 128 A N 3.335 126.145 122.820 -0.017 0.000 2.363 128 A HA 0.209 4.525 4.320 -0.006 0.000 0.270 128 A C -0.338 177.208 177.584 -0.064 0.000 1.121 128 A CA -0.298 51.749 52.037 0.017 0.000 0.800 128 A CB 0.537 19.606 19.000 0.115 0.000 1.052 128 A HN 0.764 nan 8.150 nan 0.000 0.493 129 E N 2.827 123.041 120.200 0.022 0.000 2.145 129 E HA 0.440 4.786 4.350 -0.006 0.000 0.270 129 E C -1.328 175.389 176.600 0.195 0.000 0.906 129 E CA -0.371 56.035 56.400 0.011 0.000 0.761 129 E CB 0.651 30.367 29.700 0.026 0.000 1.116 129 E HN 0.606 nan 8.360 nan 0.000 0.408 130 F N 3.352 123.316 119.950 0.024 0.000 2.443 130 F HA 0.139 4.662 4.527 -0.006 0.000 0.353 130 F C 0.803 176.623 175.800 0.035 0.000 1.101 130 F CA -0.666 57.354 58.000 0.033 0.000 1.226 130 F CB 0.810 39.830 39.000 0.034 0.000 1.140 130 F HN 0.468 nan 8.300 nan 0.000 0.557 131 N N 4.190 123.023 118.700 0.222 0.000 2.518 131 N HA 0.294 5.030 4.740 -0.006 0.000 0.254 131 N C -1.357 174.213 175.510 0.101 0.000 0.979 131 N CA -0.570 52.560 53.050 0.132 0.000 0.930 131 N CB 0.792 39.342 38.487 0.104 0.000 1.152 131 N HN 0.355 nan 8.380 nan 0.000 0.505 132 L N 3.398 124.670 121.223 0.081 0.000 2.410 132 L HA 0.289 4.625 4.340 -0.006 0.000 0.273 132 L C 0.060 176.941 176.870 0.018 0.000 1.144 132 L CA -0.139 54.726 54.840 0.041 0.000 0.863 132 L CB 0.659 42.741 42.059 0.037 0.000 1.140 132 L HN 0.425 nan 8.230 nan 0.000 0.463 133 V N 0.285 120.190 119.914 -0.016 0.000 3.040 133 V HA 0.566 4.682 4.120 -0.006 0.000 0.312 133 V C 0.576 176.591 176.094 -0.130 0.000 1.115 133 V CA -0.697 61.574 62.300 -0.048 0.000 0.998 133 V CB 2.018 33.836 31.823 -0.008 0.000 1.042 133 V HN 0.720 nan 8.190 nan 0.000 0.433 134 E N 0.703 120.833 120.200 -0.117 0.000 2.122 134 E HA 0.105 4.451 4.350 -0.006 0.000 0.190 134 E C -0.327 176.142 176.600 -0.219 0.000 0.977 134 E CA 1.021 57.337 56.400 -0.140 0.000 0.820 134 E CB 0.289 29.938 29.700 -0.085 0.000 0.770 134 E HN 0.866 nan 8.360 nan 0.000 0.462 135 D N -0.715 119.559 120.400 -0.210 0.000 2.857 135 D HA 0.263 4.899 4.640 -0.006 0.000 0.227 135 D C -0.615 175.588 176.300 -0.161 0.000 1.192 135 D CA -0.437 53.423 54.000 -0.233 0.000 0.857 135 D CB 1.487 42.228 40.800 -0.098 0.000 1.645 135 D HN -0.144 nan 8.370 nan 0.000 0.482 136 F N 0.447 120.385 119.950 -0.020 0.000 2.378 136 F HA 0.138 4.661 4.527 -0.006 0.000 0.319 136 F C 1.431 177.223 175.800 -0.013 0.000 1.155 136 F CA -0.698 57.291 58.000 -0.019 0.000 1.157 136 F CB 0.837 39.823 39.000 -0.024 0.000 1.252 136 F HN 0.039 nan 8.300 nan 0.000 0.550 137 D N 0.500 121.026 120.400 0.211 0.000 2.360 137 D HA 0.259 4.895 4.640 -0.006 0.000 0.242 137 D C -0.164 176.188 176.300 0.087 0.000 1.184 137 D CA -0.157 53.905 54.000 0.103 0.000 0.930 137 D CB 0.723 41.560 40.800 0.061 0.000 1.161 137 D HN 0.537 nan 8.370 nan 0.000 0.447 138 A N 0.494 123.345 122.820 0.053 0.000 2.492 138 A HA 0.524 4.841 4.320 -0.006 0.000 0.254 138 A C 0.583 178.179 177.584 0.021 0.000 1.091 138 A CA 0.593 52.653 52.037 0.039 0.000 0.768 138 A CB -0.526 18.490 19.000 0.026 0.000 1.028 138 A HN 0.717 nan 8.150 nan 0.000 0.498 141 R N 0.000 120.498 120.500 -0.004 0.000 2.786 141 R HA 0.000 4.336 4.340 -0.006 0.000 0.208 141 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 141 R CB 0.000 30.293 30.300 -0.011 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535