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 1i1d_1_D DATA FIRST_RESID -1 DATA SEQUENCE GSMSLPDGFY IRRMEEGDLE QVTETLKVLT TVGTITPESF CKLIKYWNEA DATA SEQUENCE TVWNDNEDKK IMQYNPMVIV DKRTETVAAT GNIIIERKII HELGLCGHIE DATA SEQUENCE DIAVNSKYQG QGLGKLLIDQ LVTIGFDYGC YKIILDCDEK NVKFYEKCGF DATA SEQUENCE SNAGVEMQIR K 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 -1 G C 0.000 174.928 174.900 0.047 0.000 0.946 -1 G CA 0.000 45.118 45.100 0.030 0.000 0.502 0 S N 1.344 117.065 115.700 0.034 0.000 2.536 0 S HA 0.884 5.355 4.470 0.001 0.000 0.298 0 S C -0.374 174.254 174.600 0.047 0.000 1.083 0 S CA -0.712 57.526 58.200 0.063 0.000 0.995 0 S CB 1.770 64.955 63.200 -0.025 0.000 1.058 0 S HN 0.647 nan 8.310 nan 0.000 0.488 1 M N 3.493 123.154 119.600 0.103 0.000 2.267 1 M HA 0.412 4.892 4.480 0.001 0.000 0.289 1 M C -0.978 175.399 176.300 0.128 0.000 1.043 1 M CA -0.348 54.998 55.300 0.078 0.000 0.928 1 M CB 1.902 34.537 32.600 0.058 0.000 1.613 1 M HN 0.662 nan 8.290 nan 0.000 0.450 2 S N 4.506 120.262 115.700 0.093 0.000 2.576 2 S HA 0.583 5.054 4.470 0.001 0.000 0.276 2 S C -0.390 174.285 174.600 0.124 0.000 1.339 2 S CA -0.332 57.946 58.200 0.130 0.000 1.039 2 S CB 0.520 63.764 63.200 0.074 0.000 0.902 2 S HN 0.597 nan 8.310 nan 0.000 0.516 3 L N 2.693 124.014 121.223 0.165 0.000 2.279 3 L HA 0.553 4.894 4.340 0.001 0.000 0.262 3 L C -2.284 174.684 176.870 0.163 0.000 1.019 3 L CA -2.625 52.303 54.840 0.148 0.000 0.823 3 L CB 1.213 43.365 42.059 0.154 0.000 1.358 3 L HN 0.375 nan 8.230 nan 0.000 0.432 4 P HA 0.071 nan 4.420 nan 0.000 0.271 4 P C -0.841 176.568 177.300 0.181 0.000 1.244 4 P CA 0.068 63.247 63.100 0.132 0.000 0.793 4 P CB 0.235 32.002 31.700 0.111 0.000 0.984 5 D N -0.303 120.151 120.400 0.089 0.000 2.837 5 D HA -0.162 4.479 4.640 0.001 0.000 0.230 5 D C 0.863 177.026 176.300 -0.229 0.000 1.152 5 D CA 1.965 55.967 54.000 0.003 0.000 0.736 5 D CB -1.907 38.954 40.800 0.102 0.000 1.084 5 D HN 0.840 nan 8.370 nan 0.000 0.429 6 G N -1.053 107.662 108.800 -0.141 0.000 2.182 6 G HA2 -0.287 3.674 3.960 0.001 0.000 0.248 6 G HA3 -0.287 3.674 3.960 0.001 0.000 0.248 6 G C 0.058 174.789 174.900 -0.283 0.000 1.042 6 G CA 0.253 45.230 45.100 -0.206 0.000 0.775 6 G HN 0.467 nan 8.290 nan 0.000 0.501 7 F N -0.848 119.140 119.950 0.063 0.000 2.598 7 F HA 0.817 5.345 4.527 0.001 0.000 0.327 7 F C 0.361 176.235 175.800 0.122 0.000 1.057 7 F CA -1.212 56.800 58.000 0.020 0.000 0.957 7 F CB 1.757 40.727 39.000 -0.050 0.000 1.278 7 F HN 0.285 nan 8.300 nan 0.000 0.484 8 Y N 0.092 120.512 120.300 0.201 0.000 2.597 8 Y HA 0.768 5.319 4.550 0.002 0.000 0.340 8 Y C -1.830 174.107 175.900 0.062 0.000 1.097 8 Y CA -1.624 56.536 58.100 0.099 0.000 1.037 8 Y CB 1.282 39.781 38.460 0.065 0.000 1.305 8 Y HN 0.612 nan 8.280 nan 0.000 0.463 9 I N 3.247 123.936 120.570 0.199 0.000 2.646 9 I HA 0.777 4.948 4.170 0.001 0.000 0.299 9 I C -1.125 175.082 176.117 0.151 0.000 1.036 9 I CA -1.058 60.285 61.300 0.071 0.000 1.074 9 I CB 1.748 39.763 38.000 0.026 0.000 1.258 9 I HN 1.016 nan 8.210 nan 0.000 0.430 10 R N 4.636 125.192 120.500 0.094 0.000 2.712 10 R HA 0.494 4.835 4.340 0.001 0.000 0.272 10 R C -1.447 174.896 176.300 0.071 0.000 1.032 10 R CA -1.104 55.063 56.100 0.111 0.000 0.874 10 R CB 0.861 31.273 30.300 0.186 0.000 1.256 10 R HN 0.480 nan 8.270 nan 0.000 0.468 11 R N 0.992 121.535 120.500 0.071 0.000 2.643 11 R HA 0.124 4.465 4.340 0.001 0.000 0.270 11 R C 0.290 176.647 176.300 0.096 0.000 1.061 11 R CA -0.209 55.932 56.100 0.068 0.000 1.107 11 R CB 0.570 30.910 30.300 0.065 0.000 0.999 11 R HN 0.539 nan 8.270 nan 0.000 0.460 12 M N 1.855 121.526 119.600 0.118 0.000 2.250 12 M HA -0.024 4.457 4.480 0.001 0.000 0.325 12 M C -0.360 176.036 176.300 0.160 0.000 1.084 12 M CA 1.316 56.718 55.300 0.170 0.000 1.161 12 M CB 0.489 33.245 32.600 0.261 0.000 1.481 12 M HN 0.504 nan 8.290 nan 0.000 0.449 13 E N 1.117 121.425 120.200 0.180 0.000 2.392 13 E HA 0.169 4.520 4.350 0.001 0.000 0.269 13 E C -0.033 176.704 176.600 0.228 0.000 0.924 13 E CA -0.672 55.817 56.400 0.149 0.000 0.784 13 E CB 1.581 31.357 29.700 0.127 0.000 1.292 13 E HN 0.686 nan 8.360 nan 0.000 0.447 14 E N 0.867 121.163 120.200 0.160 0.000 2.070 14 E HA -0.213 4.138 4.350 0.001 0.000 0.197 14 E C 1.704 178.506 176.600 0.337 0.000 1.004 14 E CA 1.351 57.911 56.400 0.266 0.000 0.805 14 E CB -0.174 29.608 29.700 0.137 0.000 0.744 14 E HN 0.715 nan 8.360 nan 0.000 0.451 15 G N 1.018 109.931 108.800 0.188 0.000 2.586 15 G HA2 -0.203 3.758 3.960 0.001 0.000 0.215 15 G HA3 -0.203 3.758 3.960 0.001 0.000 0.215 15 G C 0.735 175.690 174.900 0.092 0.000 1.128 15 G CA 0.529 45.701 45.100 0.121 0.000 0.774 15 G HN 0.124 nan 8.290 nan 0.000 0.543 16 D N -0.134 120.355 120.400 0.149 0.000 2.340 16 D HA 0.023 4.664 4.640 0.001 0.000 0.220 16 D C 2.215 178.461 176.300 -0.090 0.000 1.039 16 D CA -0.313 53.733 54.000 0.076 0.000 0.866 16 D CB 0.342 41.233 40.800 0.152 0.000 0.913 16 D HN 0.218 nan 8.370 nan 0.000 0.523 17 L N 1.709 122.756 121.223 -0.294 0.000 1.978 17 L HA -0.262 4.078 4.340 0.001 0.000 0.218 17 L C 1.897 178.532 176.870 -0.391 0.000 1.075 17 L CA 1.985 56.375 54.840 -0.750 0.000 0.767 17 L CB -0.484 41.101 42.059 -0.790 0.000 0.890 17 L HN -0.023 nan 8.230 nan 0.000 0.434 18 E N -1.065 119.005 120.200 -0.217 0.000 2.058 18 E HA -0.284 4.066 4.350 0.001 0.000 0.194 18 E C 2.170 178.712 176.600 -0.095 0.000 0.997 18 E CA 1.711 58.031 56.400 -0.134 0.000 0.801 18 E CB -0.249 29.403 29.700 -0.080 0.000 0.746 18 E HN 0.680 nan 8.360 nan 0.000 0.450 19 Q N 0.307 120.067 119.800 -0.068 0.000 2.172 19 Q HA -0.085 4.256 4.340 0.001 0.000 0.200 19 Q C 2.328 178.309 176.000 -0.031 0.000 0.964 19 Q CA 0.809 56.593 55.803 -0.032 0.000 0.855 19 Q CB 0.174 28.907 28.738 -0.008 0.000 0.918 19 Q HN 0.097 nan 8.270 nan 0.000 0.444 20 V N 0.180 120.064 119.914 -0.049 0.000 2.358 20 V HA -0.234 3.887 4.120 0.001 0.000 0.246 20 V C 2.122 178.196 176.094 -0.033 0.000 1.047 20 V CA 1.998 64.288 62.300 -0.016 0.000 1.035 20 V CB -0.548 31.292 31.823 0.029 0.000 0.658 20 V HN 0.413 nan 8.190 nan 0.000 0.452 21 T N -0.504 113.993 114.554 -0.096 0.000 2.684 21 T HA -0.189 4.162 4.350 0.001 0.000 0.267 21 T C 1.917 176.593 174.700 -0.040 0.000 1.036 21 T CA 1.522 63.574 62.100 -0.081 0.000 1.148 21 T CB -0.228 68.566 68.868 -0.123 0.000 0.863 21 T HN 0.424 nan 8.240 nan 0.000 0.436 22 E N 0.709 120.887 120.200 -0.037 0.000 2.110 22 E HA -0.069 4.282 4.350 0.001 0.000 0.193 22 E C 2.486 179.085 176.600 -0.001 0.000 0.988 22 E CA 1.140 57.530 56.400 -0.017 0.000 0.804 22 E CB -0.656 29.036 29.700 -0.012 0.000 0.745 22 E HN 0.475 nan 8.360 nan 0.000 0.458 23 T N 1.742 116.298 114.554 0.003 0.000 2.737 23 T HA -0.065 4.286 4.350 0.001 0.000 0.265 23 T C 2.131 176.839 174.700 0.012 0.000 1.038 23 T CA 0.741 62.849 62.100 0.012 0.000 1.144 23 T CB -0.220 68.653 68.868 0.009 0.000 0.866 23 T HN 0.085 nan 8.240 nan 0.000 0.434 24 L N 0.494 121.727 121.223 0.016 0.000 2.201 24 L HA -0.025 4.316 4.340 0.001 0.000 0.212 24 L C 2.479 179.359 176.870 0.017 0.000 1.105 24 L CA 1.076 55.932 54.840 0.026 0.000 0.775 24 L CB -0.447 41.639 42.059 0.045 0.000 0.913 24 L HN 0.197 nan 8.230 nan 0.000 0.440 25 K N -0.462 119.943 120.400 0.008 0.000 2.360 25 K HA -0.127 4.193 4.320 0.001 0.000 0.201 25 K C 1.941 178.544 176.600 0.004 0.000 1.046 25 K CA 0.713 57.003 56.287 0.004 0.000 0.940 25 K CB -0.094 32.405 32.500 -0.002 0.000 0.748 25 K HN 0.147 nan 8.250 nan 0.000 0.465 26 V N 1.040 120.956 119.914 0.005 0.000 2.626 26 V HA -0.202 3.919 4.120 0.001 0.000 0.252 26 V C 1.866 177.960 176.094 -0.000 0.000 1.067 26 V CA 1.268 63.569 62.300 0.001 0.000 1.081 26 V CB -0.159 31.664 31.823 -0.000 0.000 0.686 26 V HN 0.274 nan 8.190 nan 0.000 0.468 27 L N -1.410 119.817 121.223 0.006 0.000 2.189 27 L HA 0.273 4.614 4.340 0.001 0.000 0.199 27 L C 1.082 177.960 176.870 0.012 0.000 1.074 27 L CA 2.237 57.083 54.840 0.010 0.000 0.783 27 L CB 0.507 42.577 42.059 0.019 0.000 0.955 27 L HN 0.427 nan 8.230 nan 0.000 0.460 28 T N -3.218 111.346 114.554 0.016 0.000 2.661 28 T HA 0.214 4.565 4.350 0.001 0.000 0.305 28 T C -0.938 173.771 174.700 0.015 0.000 1.535 28 T CA -0.152 61.957 62.100 0.015 0.000 1.000 28 T CB 0.434 69.314 68.868 0.021 0.000 1.811 28 T HN 0.018 nan 8.240 nan 0.000 0.471 29 T N 1.683 116.246 114.554 0.014 0.000 2.916 29 T HA 0.348 4.699 4.350 0.001 0.000 0.303 29 T C 1.096 175.805 174.700 0.016 0.000 1.025 29 T CA -0.004 62.103 62.100 0.011 0.000 1.142 29 T CB 0.892 69.766 68.868 0.010 0.000 0.947 29 T HN 0.423 nan 8.240 nan 0.000 0.544 30 V N 2.312 122.232 119.914 0.009 0.000 2.806 30 V HA 0.421 4.542 4.120 0.001 0.000 0.239 30 V C 1.479 177.574 176.094 0.002 0.000 1.113 30 V CA 0.943 63.248 62.300 0.009 0.000 1.137 30 V CB -0.905 30.918 31.823 0.000 0.000 0.865 30 V HN 1.292 nan 8.190 nan 0.000 0.482 31 G N 0.705 109.502 108.800 -0.005 0.000 2.632 31 G HA2 -0.210 3.751 3.960 0.001 0.000 0.224 31 G HA3 -0.210 3.751 3.960 0.001 0.000 0.224 31 G C -0.133 174.757 174.900 -0.017 0.000 1.341 31 G CA -0.213 44.882 45.100 -0.008 0.000 0.880 31 G HN 0.340 nan 8.290 nan 0.000 0.566 32 T N 0.835 115.379 114.554 -0.016 0.000 2.780 32 T HA 0.608 4.959 4.350 0.001 0.000 0.294 32 T C 0.336 175.024 174.700 -0.020 0.000 0.949 32 T CA 0.313 62.401 62.100 -0.021 0.000 1.074 32 T CB 0.591 69.450 68.868 -0.016 0.000 0.910 32 T HN 0.623 nan 8.240 nan 0.000 0.501 33 I N 3.165 123.717 120.570 -0.030 0.000 2.512 33 I HA 0.258 4.429 4.170 0.001 0.000 0.287 33 I C 0.705 176.808 176.117 -0.023 0.000 1.069 33 I CA -0.957 60.331 61.300 -0.020 0.000 1.056 33 I CB 2.228 40.214 38.000 -0.023 0.000 1.229 33 I HN 0.637 nan 8.210 nan 0.000 0.429 34 T N 2.132 116.686 114.554 -0.001 0.000 2.882 34 T HA 0.313 4.664 4.350 0.001 0.000 0.287 34 T C -2.023 172.698 174.700 0.035 0.000 1.014 34 T CA -1.528 60.574 62.100 0.003 0.000 1.049 34 T CB 1.465 70.336 68.868 0.004 0.000 1.001 34 T HN 0.244 nan 8.240 nan 0.000 0.525 35 P HA -0.061 nan 4.420 nan 0.000 0.215 35 P C 1.509 178.863 177.300 0.090 0.000 1.153 35 P CA 1.073 64.215 63.100 0.070 0.000 0.853 35 P CB 0.110 31.831 31.700 0.035 0.000 0.788 36 E N -0.765 119.462 120.200 0.045 0.000 2.077 36 E HA -0.113 4.238 4.350 0.001 0.000 0.193 36 E C 2.084 178.692 176.600 0.015 0.000 0.989 36 E CA 1.229 57.644 56.400 0.025 0.000 0.800 36 E CB -0.461 29.244 29.700 0.007 0.000 0.746 36 E HN 0.200 nan 8.360 nan 0.000 0.452 37 S N 0.746 116.458 115.700 0.020 0.000 2.356 37 S HA -0.154 4.317 4.470 0.001 0.000 0.223 37 S C 1.638 176.235 174.600 -0.006 0.000 1.032 37 S CA 0.883 59.080 58.200 -0.006 0.000 1.005 37 S CB -0.344 62.857 63.200 0.002 0.000 0.867 37 S HN 0.252 nan 8.310 nan 0.000 0.449 38 F N 1.834 121.720 119.950 -0.106 0.000 2.171 38 F HA -0.175 4.353 4.527 0.001 0.000 0.300 38 F C 2.375 178.097 175.800 -0.130 0.000 1.090 38 F CA 0.603 58.522 58.000 -0.135 0.000 1.293 38 F CB -0.670 38.272 39.000 -0.097 0.000 1.013 38 F HN 0.208 nan 8.300 nan 0.000 0.486 39 C N 0.559 119.838 119.300 -0.034 0.000 2.425 39 C HA -0.149 4.311 4.460 0.001 0.000 0.277 39 C C 2.680 177.569 174.990 -0.169 0.000 1.280 39 C CA 1.088 60.042 59.018 -0.107 0.000 1.744 39 C CB -1.099 26.637 27.740 -0.007 0.000 1.989 39 C HN 0.417 nan 8.230 nan 0.000 0.491 40 K N 0.386 120.700 120.400 -0.144 0.000 2.103 40 K HA -0.092 4.229 4.320 0.001 0.000 0.204 40 K C 1.899 178.373 176.600 -0.210 0.000 1.052 40 K CA 0.862 57.068 56.287 -0.135 0.000 0.945 40 K CB -0.352 32.085 32.500 -0.105 0.000 0.722 40 K HN 0.350 nan 8.250 nan 0.000 0.443 41 L N 1.510 122.520 121.223 -0.355 0.000 2.017 41 L HA -0.172 4.169 4.340 0.001 0.000 0.208 41 L C 1.941 178.404 176.870 -0.678 0.000 1.073 41 L CA 1.524 56.017 54.840 -0.580 0.000 0.745 41 L CB -0.245 41.328 42.059 -0.809 0.000 0.894 41 L HN 0.097 nan 8.230 nan 0.000 0.432 42 I N -0.070 120.114 120.570 -0.643 0.000 2.286 42 I HA -0.284 3.886 4.170 0.001 0.000 0.248 42 I C 2.500 178.534 176.117 -0.139 0.000 1.115 42 I CA 1.370 62.433 61.300 -0.396 0.000 1.392 42 I CB -1.177 36.579 38.000 -0.406 0.000 1.065 42 I HN 0.466 nan 8.210 nan 0.000 0.418 43 K N 0.402 120.729 120.400 -0.121 0.000 2.026 43 K HA -0.266 4.055 4.320 0.001 0.000 0.208 43 K C 2.459 179.087 176.600 0.046 0.000 1.048 43 K CA 1.646 57.920 56.287 -0.023 0.000 0.929 43 K CB -0.381 32.108 32.500 -0.018 0.000 0.713 43 K HN 0.186 nan 8.250 nan 0.000 0.439 44 Y N 0.289 120.531 120.300 -0.097 0.000 2.128 44 Y HA -0.247 4.304 4.550 0.001 0.000 0.284 44 Y C 1.718 177.680 175.900 0.102 0.000 1.154 44 Y CA 1.612 59.689 58.100 -0.038 0.000 1.149 44 Y CB -0.673 37.705 38.460 -0.136 0.000 0.976 44 Y HN 0.169 nan 8.280 nan 0.000 0.505 45 W N 0.967 121.984 121.300 -0.472 0.000 2.421 45 W HA -0.140 4.521 4.660 0.001 0.000 0.270 45 W C 1.758 178.157 176.519 -0.200 0.000 1.233 45 W CA 1.243 58.294 57.345 -0.489 0.000 1.226 45 W CB -1.050 28.178 29.460 -0.386 0.000 1.121 45 W HN 0.226 nan 8.180 nan 0.000 0.579 46 N N -0.430 118.321 118.700 0.086 0.000 2.422 46 N HA -0.052 4.689 4.740 0.001 0.000 0.181 46 N C 1.176 176.714 175.510 0.046 0.000 1.080 46 N CA 0.789 53.877 53.050 0.063 0.000 0.893 46 N CB 0.026 38.545 38.487 0.053 0.000 0.973 46 N HN 0.367 nan 8.380 nan 0.000 0.456 47 E N -0.246 119.979 120.200 0.041 0.000 2.465 47 E HA 0.250 4.601 4.350 0.001 0.000 0.209 47 E C 0.073 176.706 176.600 0.055 0.000 0.951 47 E CA -0.205 56.227 56.400 0.054 0.000 0.997 47 E CB 0.677 30.422 29.700 0.075 0.000 1.025 47 E HN 0.101 nan 8.360 nan 0.000 0.500 48 A N 2.416 125.254 122.820 0.029 0.000 2.444 48 A HA 0.252 4.573 4.320 0.001 0.000 0.273 48 A C 0.414 178.009 177.584 0.020 0.000 1.136 48 A CA 0.085 52.152 52.037 0.050 0.000 0.799 48 A CB -0.260 18.746 19.000 0.010 0.000 1.081 48 A HN 0.123 nan 8.150 nan 0.000 0.509 49 T N -0.541 114.029 114.554 0.026 0.000 2.924 49 T HA 0.628 4.979 4.350 0.001 0.000 0.291 49 T C -0.517 174.177 174.700 -0.010 0.000 1.045 49 T CA -0.776 61.313 62.100 -0.017 0.000 1.015 49 T CB 1.397 70.268 68.868 0.006 0.000 1.103 49 T HN 0.444 nan 8.240 nan 0.000 0.496 50 V N 2.542 122.414 119.914 -0.071 0.000 2.407 50 V HA 0.312 4.433 4.120 0.001 0.000 0.278 50 V C 0.019 176.118 176.094 0.008 0.000 1.037 50 V CA -1.100 61.175 62.300 -0.043 0.000 0.900 50 V CB 0.617 32.349 31.823 -0.152 0.000 0.983 50 V HN 0.980 nan 8.190 nan 0.000 0.459 51 W N 7.582 128.860 121.300 -0.038 0.000 2.391 51 W HA 0.209 4.870 4.660 0.001 0.000 0.339 51 W C 0.206 176.711 176.519 -0.022 0.000 1.252 51 W CA 0.120 57.453 57.345 -0.021 0.000 1.304 51 W CB -0.082 29.373 29.460 -0.007 0.000 1.179 51 W HN 0.885 nan 8.180 nan 0.000 0.567 52 N N 2.437 120.741 118.700 -0.660 0.000 2.961 52 N HA 0.167 4.908 4.740 0.001 0.000 0.245 52 N C -0.549 174.742 175.510 -0.365 0.000 1.404 52 N CA -0.756 51.811 53.050 -0.804 0.000 0.880 52 N CB 1.144 39.387 38.487 -0.407 0.000 1.461 52 N HN 0.347 nan 8.380 nan 0.000 0.510 53 D N -0.616 119.621 120.400 -0.271 0.000 2.346 53 D HA -0.041 4.600 4.640 0.001 0.000 0.206 53 D C -0.162 176.122 176.300 -0.025 0.000 1.001 53 D CA 0.656 54.627 54.000 -0.048 0.000 0.871 53 D CB -0.206 40.592 40.800 -0.003 0.000 0.943 53 D HN 0.470 nan 8.370 nan 0.000 0.518 54 N N 1.960 120.628 118.700 -0.053 0.000 2.895 54 N HA -0.028 4.713 4.740 0.001 0.000 0.277 54 N C 0.371 175.880 175.510 -0.002 0.000 1.185 54 N CA 0.094 53.134 53.050 -0.017 0.000 1.106 54 N CB 0.105 38.583 38.487 -0.015 0.000 1.422 54 N HN 0.058 nan 8.380 nan 0.000 0.521 55 E N 0.022 120.231 120.200 0.015 0.000 2.510 55 E HA -0.126 4.225 4.350 0.001 0.000 0.202 55 E C 0.348 176.964 176.600 0.027 0.000 1.072 55 E CA 0.476 56.893 56.400 0.028 0.000 0.883 55 E CB 0.297 30.021 29.700 0.040 0.000 0.818 55 E HN 0.438 nan 8.360 nan 0.000 0.548 56 D N 0.689 121.103 120.400 0.023 0.000 2.289 56 D HA 0.024 4.665 4.640 0.001 0.000 0.207 56 D C -0.106 176.213 176.300 0.031 0.000 0.966 56 D CA 0.735 54.749 54.000 0.024 0.000 0.868 56 D CB 0.377 41.188 40.800 0.019 0.000 0.943 56 D HN 0.019 nan 8.370 nan 0.000 0.514 57 K N 0.839 121.261 120.400 0.037 0.000 2.616 57 K HA 0.273 4.594 4.320 0.001 0.000 0.241 57 K C -0.675 175.968 176.600 0.071 0.000 0.961 57 K CA -0.692 55.632 56.287 0.062 0.000 0.942 57 K CB 1.948 34.489 32.500 0.069 0.000 1.153 57 K HN -0.318 nan 8.250 nan 0.000 0.452 58 K N 1.990 122.433 120.400 0.072 0.000 2.326 58 K HA 0.286 4.606 4.320 0.001 0.000 0.275 58 K C -0.149 176.479 176.600 0.046 0.000 1.018 58 K CA -0.021 56.292 56.287 0.043 0.000 0.962 58 K CB 0.472 32.997 32.500 0.041 0.000 0.953 58 K HN 0.466 nan 8.250 nan 0.000 0.475 59 I N 4.718 125.218 120.570 -0.118 0.000 2.304 59 I HA 0.155 4.326 4.170 0.001 0.000 0.291 59 I C -0.258 175.640 176.117 -0.364 0.000 1.018 59 I CA -0.655 60.366 61.300 -0.466 0.000 1.260 59 I CB 0.874 38.537 38.000 -0.562 0.000 1.390 59 I HN 0.270 nan 8.210 nan 0.000 0.475 60 M N 5.745 125.159 119.600 -0.311 0.000 2.185 60 M HA 0.119 4.600 4.480 0.001 0.000 0.357 60 M C 1.078 177.225 176.300 -0.256 0.000 1.260 60 M CA 0.301 55.515 55.300 -0.144 0.000 1.124 60 M CB 0.876 33.487 32.600 0.018 0.000 1.600 60 M HN 0.629 nan 8.290 nan 0.000 0.467 61 Q N 3.028 122.697 119.800 -0.218 0.000 2.084 61 Q HA -0.109 4.232 4.340 0.001 0.000 0.202 61 Q C -0.620 175.054 176.000 -0.543 0.000 0.978 61 Q CA 1.560 57.147 55.803 -0.359 0.000 0.844 61 Q CB 0.322 28.880 28.738 -0.300 0.000 0.898 61 Q HN 0.621 nan 8.270 nan 0.000 0.426 62 Y N -0.035 120.078 120.300 -0.311 0.000 2.360 62 Y HA 0.334 4.884 4.550 0.001 0.000 0.337 62 Y C -0.789 174.900 175.900 -0.352 0.000 1.039 62 Y CA -0.953 56.863 58.100 -0.474 0.000 1.109 62 Y CB 1.600 39.485 38.460 -0.959 0.000 1.201 62 Y HN 0.014 nan 8.280 nan 0.000 0.458 63 N N 3.427 122.014 118.700 -0.188 0.000 2.765 63 N HA 0.203 4.944 4.740 0.001 0.000 0.277 63 N C -3.101 172.321 175.510 -0.147 0.000 1.750 63 N CA -1.364 51.625 53.050 -0.101 0.000 0.827 63 N CB 1.059 39.540 38.487 -0.010 0.000 1.200 63 N HN 0.247 nan 8.380 nan 0.000 0.494 64 P HA 0.156 nan 4.420 nan 0.000 0.280 64 P C -0.747 176.543 177.300 -0.018 0.000 1.300 64 P CA -0.068 62.936 63.100 -0.160 0.000 0.785 64 P CB 0.799 32.375 31.700 -0.207 0.000 0.874 65 M N 3.803 123.394 119.600 -0.015 0.000 2.508 65 M HA 0.461 4.942 4.480 0.001 0.000 0.327 65 M C 0.117 176.419 176.300 0.003 0.000 1.160 65 M CA -1.236 54.064 55.300 -0.000 0.000 0.980 65 M CB 1.926 34.513 32.600 -0.022 0.000 1.693 65 M HN 0.157 nan 8.290 nan 0.000 0.452 66 V N 0.350 120.261 119.914 -0.006 0.000 2.735 66 V HA 0.713 4.833 4.120 0.001 0.000 0.310 66 V C -0.715 175.311 176.094 -0.112 0.000 1.061 66 V CA -0.773 61.501 62.300 -0.043 0.000 0.913 66 V CB 2.231 34.045 31.823 -0.014 0.000 1.005 66 V HN 0.770 nan 8.190 nan 0.000 0.428 67 I N 3.889 124.351 120.570 -0.180 0.000 2.339 67 I HA 0.519 4.689 4.170 0.001 0.000 0.290 67 I C -0.494 175.442 176.117 -0.302 0.000 0.994 67 I CA -0.811 60.335 61.300 -0.256 0.000 1.191 67 I CB 1.951 39.752 38.000 -0.332 0.000 1.343 67 I HN 0.468 nan 8.210 nan 0.000 0.458 68 V N 4.903 124.558 119.914 -0.432 0.000 2.532 68 V HA 0.232 4.352 4.120 0.001 0.000 0.295 68 V C -0.107 175.869 176.094 -0.198 0.000 1.041 68 V CA -0.605 61.429 62.300 -0.444 0.000 0.926 68 V CB 1.930 33.210 31.823 -0.905 0.000 0.992 68 V HN 0.610 nan 8.190 nan 0.000 0.457 69 D N 3.141 123.536 120.400 -0.009 0.000 2.316 69 D HA 0.215 4.855 4.640 0.001 0.000 0.245 69 D C 0.886 177.212 176.300 0.043 0.000 1.171 69 D CA -0.167 53.886 54.000 0.088 0.000 0.856 69 D CB 1.427 42.332 40.800 0.175 0.000 1.090 69 D HN 0.460 nan 8.370 nan 0.000 0.476 70 K N 2.590 123.017 120.400 0.045 0.000 2.147 70 K HA -0.081 4.240 4.320 0.001 0.000 0.205 70 K C 1.905 178.539 176.600 0.057 0.000 1.049 70 K CA 0.822 57.184 56.287 0.124 0.000 0.936 70 K CB 0.287 32.859 32.500 0.118 0.000 0.722 70 K HN 0.373 nan 8.250 nan 0.000 0.446 71 R N -0.056 120.444 120.500 0.001 0.000 2.105 71 R HA -0.122 4.219 4.340 0.001 0.000 0.239 71 R C 2.163 178.484 176.300 0.034 0.000 1.135 71 R CA 1.946 58.049 56.100 0.005 0.000 0.967 71 R CB -0.355 29.935 30.300 -0.017 0.000 0.861 71 R HN 0.358 nan 8.270 nan 0.000 0.442 72 T N -3.507 111.082 114.554 0.058 0.000 2.975 72 T HA 0.115 4.466 4.350 0.001 0.000 0.257 72 T C 0.198 174.942 174.700 0.072 0.000 1.003 72 T CA -0.383 61.756 62.100 0.066 0.000 0.932 72 T CB 0.569 69.489 68.868 0.086 0.000 1.087 72 T HN 0.003 nan 8.240 nan 0.000 0.512 73 E N 2.024 122.275 120.200 0.086 0.000 2.476 73 E HA -0.140 4.211 4.350 0.001 0.000 0.251 73 E C -0.098 176.542 176.600 0.065 0.000 1.130 73 E CA 1.321 57.780 56.400 0.098 0.000 0.736 73 E CB -2.306 27.458 29.700 0.106 0.000 1.298 73 E HN 0.948 nan 8.360 nan 0.000 0.400 74 T N -3.950 110.637 114.554 0.055 0.000 2.908 74 T HA 0.618 4.969 4.350 0.001 0.000 0.290 74 T C 0.388 175.090 174.700 0.004 0.000 1.034 74 T CA -0.844 61.284 62.100 0.046 0.000 1.010 74 T CB 2.408 71.324 68.868 0.081 0.000 1.068 74 T HN -0.080 nan 8.240 nan 0.000 0.481 75 V N 2.365 122.271 119.914 -0.014 0.000 2.529 75 V HA 0.425 4.545 4.120 0.001 0.000 0.292 75 V C 1.353 177.397 176.094 -0.083 0.000 1.028 75 V CA 0.487 62.747 62.300 -0.067 0.000 1.074 75 V CB 0.283 32.084 31.823 -0.037 0.000 0.958 75 V HN 1.212 nan 8.190 nan 0.000 0.481 76 A N 4.191 126.862 122.820 -0.249 0.000 2.014 76 A HA 0.770 5.091 4.320 0.001 0.000 0.210 76 A C 0.912 178.275 177.584 -0.368 0.000 1.188 76 A CA 0.835 52.542 52.037 -0.549 0.000 0.731 76 A CB 0.235 18.558 19.000 -1.130 0.000 0.858 76 A HN 1.219 nan 8.150 nan 0.000 0.464 77 A N -2.194 120.458 122.820 -0.280 0.000 2.610 77 A HA 0.673 4.994 4.320 0.001 0.000 0.291 77 A C -0.588 176.922 177.584 -0.123 0.000 1.086 77 A CA 0.261 52.186 52.037 -0.187 0.000 0.677 77 A CB 0.699 19.555 19.000 -0.241 0.000 1.278 77 A HN 0.565 nan 8.150 nan 0.000 0.414 78 T N -0.982 113.531 114.554 -0.068 0.000 2.894 78 T HA 0.769 5.120 4.350 0.001 0.000 0.309 78 T C -0.430 174.263 174.700 -0.012 0.000 1.208 78 T CA 0.356 62.441 62.100 -0.026 0.000 1.016 78 T CB 1.658 70.541 68.868 0.024 0.000 1.192 78 T HN 2.304 nan 8.240 nan 0.000 0.491 79 G N 2.341 111.137 108.800 -0.007 0.000 2.646 79 G HA2 0.582 4.543 3.960 0.001 0.000 0.291 79 G HA3 0.582 4.543 3.960 0.001 0.000 0.291 79 G C -1.990 172.896 174.900 -0.023 0.000 1.445 79 G CA -0.563 44.535 45.100 -0.004 0.000 0.814 79 G HN 0.758 nan 8.290 nan 0.000 0.495 80 N N -0.763 117.916 118.700 -0.036 0.000 2.416 80 N HA 0.669 5.409 4.740 0.001 0.000 0.276 80 N C -1.688 173.777 175.510 -0.075 0.000 1.261 80 N CA -0.663 52.334 53.050 -0.088 0.000 0.790 80 N CB 2.419 40.828 38.487 -0.131 0.000 1.554 80 N HN 0.643 nan 8.380 nan 0.000 0.481 81 I N 2.065 122.577 120.570 -0.096 0.000 2.478 81 I HA 0.467 4.638 4.170 0.001 0.000 0.287 81 I C -1.350 174.692 176.117 -0.125 0.000 1.042 81 I CA -0.727 60.525 61.300 -0.079 0.000 1.067 81 I CB 1.005 38.968 38.000 -0.063 0.000 1.233 81 I HN 0.401 nan 8.210 nan 0.000 0.431 82 I N 8.383 128.876 120.570 -0.128 0.000 2.359 82 I HA 0.371 4.542 4.170 0.001 0.000 0.294 82 I C -0.228 175.805 176.117 -0.140 0.000 0.987 82 I CA -0.406 60.736 61.300 -0.262 0.000 1.225 82 I CB 1.394 39.194 38.000 -0.333 0.000 1.366 82 I HN 0.303 nan 8.210 nan 0.000 0.466 83 I N 5.530 125.967 120.570 -0.221 0.000 2.336 83 I HA 0.372 4.543 4.170 0.001 0.000 0.292 83 I C 0.143 176.191 176.117 -0.116 0.000 0.991 83 I CA -0.431 60.783 61.300 -0.144 0.000 1.227 83 I CB 1.100 38.948 38.000 -0.254 0.000 1.366 83 I HN 0.646 nan 8.210 nan 0.000 0.466 84 E N 6.619 126.817 120.200 -0.003 0.000 2.222 84 E HA 0.411 4.762 4.350 0.001 0.000 0.267 84 E C -0.996 175.629 176.600 0.042 0.000 0.884 84 E CA -0.860 55.554 56.400 0.022 0.000 0.764 84 E CB 2.286 32.064 29.700 0.129 0.000 1.169 84 E HN 0.533 nan 8.360 nan 0.000 0.413 85 R N 3.691 124.220 120.500 0.048 0.000 2.294 85 R HA 0.324 4.665 4.340 0.001 0.000 0.319 85 R C -0.432 175.938 176.300 0.117 0.000 0.984 85 R CA -0.328 55.820 56.100 0.079 0.000 0.861 85 R CB 0.898 31.256 30.300 0.098 0.000 1.104 85 R HN 0.461 nan 8.270 nan 0.000 0.451 86 K N 3.236 123.719 120.400 0.139 0.000 2.393 86 K HA 0.364 4.685 4.320 0.001 0.000 0.241 86 K C 0.715 177.392 176.600 0.129 0.000 1.055 86 K CA -0.814 55.559 56.287 0.144 0.000 0.951 86 K CB 1.118 33.731 32.500 0.188 0.000 1.285 86 K HN 0.458 nan 8.250 nan 0.000 0.500 87 I N 0.929 121.563 120.570 0.105 0.000 2.810 87 I HA 0.024 4.195 4.170 0.001 0.000 0.262 87 I C 1.076 177.223 176.117 0.049 0.000 1.131 87 I CA 0.069 61.417 61.300 0.080 0.000 1.453 87 I CB 0.279 38.313 38.000 0.058 0.000 1.161 87 I HN 0.521 nan 8.210 nan 0.000 0.444 88 I N -0.670 119.929 120.570 0.048 0.000 3.161 88 I HA -0.056 4.114 4.170 0.001 0.000 0.284 88 I C 0.270 176.365 176.117 -0.037 0.000 1.252 88 I CA 0.005 61.291 61.300 -0.024 0.000 1.374 88 I CB -0.044 37.964 38.000 0.012 0.000 1.359 88 I HN 0.323 nan 8.210 nan 0.000 0.606 89 H N 2.005 120.942 119.070 -0.220 0.000 2.677 89 H HA -0.144 4.413 4.556 0.001 0.000 0.321 89 H C -0.193 175.030 175.328 -0.175 0.000 1.171 89 H CA 0.969 56.826 56.048 -0.319 0.000 1.139 89 H CB -1.507 27.787 29.762 -0.781 0.000 1.515 89 H HN 0.897 nan 8.280 nan 0.000 0.423 90 E N -0.343 119.823 120.200 -0.056 0.000 2.222 90 E HA -0.230 4.121 4.350 0.001 0.000 0.189 90 E C 0.432 177.046 176.600 0.022 0.000 1.415 90 E CA 0.570 56.963 56.400 -0.013 0.000 0.689 90 E CB -1.037 28.652 29.700 -0.018 0.000 1.107 90 E HN 0.590 nan 8.360 nan 0.000 0.350 91 L N -2.092 119.159 121.223 0.047 0.000 3.601 91 L HA -0.250 4.091 4.340 0.001 0.000 0.469 91 L C 1.041 177.949 176.870 0.064 0.000 1.294 91 L CA 0.736 55.625 54.840 0.082 0.000 0.829 91 L CB -2.164 39.967 42.059 0.120 0.000 1.628 91 L HN 0.511 nan 8.230 nan 0.000 0.868 92 G N 0.340 109.197 108.800 0.093 0.000 2.634 92 G HA2 0.545 4.506 3.960 0.001 0.000 0.255 92 G HA3 0.545 4.506 3.960 0.001 0.000 0.255 92 G C -0.151 174.873 174.900 0.206 0.000 1.205 92 G CA -0.627 44.569 45.100 0.160 0.000 0.884 92 G HN 0.189 nan 8.290 nan 0.000 0.549 93 L N -0.337 121.020 121.223 0.223 0.000 2.322 93 L HA 0.440 4.781 4.340 0.001 0.000 0.281 93 L C -0.260 176.627 176.870 0.029 0.000 1.014 93 L CA -0.789 54.110 54.840 0.097 0.000 0.815 93 L CB 1.924 43.997 42.059 0.024 0.000 1.247 93 L HN 0.529 nan 8.230 nan 0.000 0.421 94 C N 2.667 121.940 119.300 -0.044 0.000 2.369 94 C HA 0.826 5.287 4.460 0.001 0.000 0.322 94 C C 0.595 175.457 174.990 -0.214 0.000 1.258 94 C CA -0.416 58.447 59.018 -0.258 0.000 1.487 94 C CB 0.477 28.083 27.740 -0.222 0.000 2.165 94 C HN 0.915 nan 8.230 nan 0.000 0.483 95 G N 4.319 112.937 108.800 -0.303 0.000 2.377 95 G HA2 0.519 4.480 3.960 0.001 0.000 0.299 95 G HA3 0.519 4.480 3.960 0.001 0.000 0.299 95 G C -0.828 173.862 174.900 -0.350 0.000 1.150 95 G CA -0.076 44.893 45.100 -0.218 0.000 0.847 95 G HN 0.908 nan 8.290 nan 0.000 0.501 96 H N 2.403 121.397 119.070 -0.128 0.000 2.762 96 H HA 0.255 4.812 4.556 0.001 0.000 0.310 96 H C -0.304 174.964 175.328 -0.101 0.000 1.004 96 H CA -0.309 55.676 56.048 -0.105 0.000 1.267 96 H CB 1.748 31.450 29.762 -0.099 0.000 1.437 96 H HN 0.266 nan 8.280 nan 0.000 0.498 97 I N 3.521 124.079 120.570 -0.020 0.000 2.441 97 I HA 0.064 4.235 4.170 0.001 0.000 0.287 97 I C 0.255 176.356 176.117 -0.028 0.000 1.049 97 I CA 0.186 61.464 61.300 -0.036 0.000 1.381 97 I CB 0.688 38.653 38.000 -0.059 0.000 1.409 97 I HN 0.433 nan 8.210 nan 0.000 0.523 98 E N 4.444 124.636 120.200 -0.014 0.000 2.408 98 E HA 0.218 4.569 4.350 0.001 0.000 0.275 98 E C -1.082 175.528 176.600 0.018 0.000 0.935 98 E CA -0.636 55.767 56.400 0.004 0.000 0.775 98 E CB 1.724 31.438 29.700 0.023 0.000 1.277 98 E HN 0.482 nan 8.360 nan 0.000 0.455 99 D N 0.973 121.393 120.400 0.032 0.000 2.697 99 D HA -0.161 4.480 4.640 0.001 0.000 0.238 99 D C -0.222 176.101 176.300 0.038 0.000 1.152 99 D CA 0.606 54.635 54.000 0.048 0.000 0.666 99 D CB -0.916 39.932 40.800 0.081 0.000 1.037 99 D HN 0.233 nan 8.370 nan 0.000 0.423 100 I N 0.493 121.084 120.570 0.034 0.000 2.379 100 I HA 0.414 4.585 4.170 0.001 0.000 0.290 100 I C 0.931 177.055 176.117 0.010 0.000 1.063 100 I CA -0.531 60.788 61.300 0.031 0.000 1.351 100 I CB 0.576 38.622 38.000 0.077 0.000 1.410 100 I HN 0.206 nan 8.210 nan 0.000 0.505 101 A N 7.129 129.945 122.820 -0.008 0.000 2.385 101 A HA 0.658 4.979 4.320 0.001 0.000 0.290 101 A C -0.928 176.631 177.584 -0.041 0.000 1.094 101 A CA -0.479 51.548 52.037 -0.017 0.000 0.729 101 A CB 1.278 20.281 19.000 0.004 0.000 1.194 101 A HN 0.348 nan 8.150 nan 0.000 0.442 102 V N 3.913 123.794 119.914 -0.055 0.000 2.370 102 V HA 0.243 4.364 4.120 0.001 0.000 0.283 102 V C 0.160 176.260 176.094 0.010 0.000 1.023 102 V CA -1.067 61.198 62.300 -0.058 0.000 0.857 102 V CB 1.445 33.212 31.823 -0.093 0.000 0.985 102 V HN 0.901 nan 8.190 nan 0.000 0.443 103 N N 2.340 121.087 118.700 0.077 0.000 2.407 103 N HA -0.047 4.693 4.740 0.001 0.000 0.250 103 N C 1.506 177.098 175.510 0.138 0.000 1.236 103 N CA 0.431 53.568 53.050 0.146 0.000 0.879 103 N CB 1.140 39.784 38.487 0.262 0.000 1.088 103 N HN 0.747 nan 8.380 nan 0.000 0.450 104 S N 1.798 117.530 115.700 0.053 0.000 2.400 104 S HA -0.109 4.362 4.470 0.001 0.000 0.232 104 S C 1.370 175.953 174.600 -0.029 0.000 1.025 104 S CA 1.086 59.290 58.200 0.007 0.000 0.993 104 S CB 0.100 63.293 63.200 -0.012 0.000 0.808 104 S HN 0.384 nan 8.310 nan 0.000 0.478 105 K N 0.236 120.586 120.400 -0.084 0.000 2.362 105 K HA -0.003 4.318 4.320 0.001 0.000 0.200 105 K C 0.769 177.158 176.600 -0.351 0.000 1.046 105 K CA 0.922 57.058 56.287 -0.252 0.000 0.952 105 K CB -0.470 31.793 32.500 -0.395 0.000 0.753 105 K HN 0.639 nan 8.250 nan 0.000 0.466 106 Y N 0.927 121.231 120.300 0.007 0.000 2.458 106 Y HA 0.165 4.716 4.550 0.002 0.000 0.256 106 Y C 0.455 176.345 175.900 -0.016 0.000 1.159 106 Y CA -0.473 57.639 58.100 0.020 0.000 1.261 106 Y CB 0.268 38.740 38.460 0.020 0.000 1.119 106 Y HN -0.017 nan 8.280 nan 0.000 0.524 107 Q N 0.193 120.033 119.800 0.067 0.000 2.364 107 Q HA 0.303 4.643 4.340 0.001 0.000 0.267 107 Q C 1.132 177.133 176.000 0.001 0.000 0.999 107 Q CA 0.922 56.728 55.803 0.005 0.000 0.886 107 Q CB 0.654 29.374 28.738 -0.031 0.000 1.243 107 Q HN 0.599 nan 8.270 nan 0.000 0.415 108 G N 1.798 110.586 108.800 -0.020 0.000 2.143 108 G HA2 -0.310 3.651 3.960 0.001 0.000 0.249 108 G HA3 -0.310 3.651 3.960 0.001 0.000 0.249 108 G C 0.415 175.333 174.900 0.030 0.000 0.981 108 G CA 0.288 45.385 45.100 -0.004 0.000 0.665 108 G HN 0.664 nan 8.290 nan 0.000 0.528 109 Q N -0.857 118.975 119.800 0.054 0.000 2.247 109 Q HA 0.434 4.775 4.340 0.001 0.000 0.211 109 Q C 1.824 177.877 176.000 0.088 0.000 0.861 109 Q CA 0.465 56.328 55.803 0.099 0.000 0.949 109 Q CB 0.803 29.652 28.738 0.186 0.000 1.115 109 Q HN 1.445 nan 8.270 nan 0.000 0.507 110 G N 1.180 110.010 108.800 0.050 0.000 2.143 110 G HA2 -0.292 3.669 3.960 0.001 0.000 0.249 110 G HA3 -0.292 3.669 3.960 0.001 0.000 0.249 110 G C 0.548 175.453 174.900 0.009 0.000 0.981 110 G CA 0.401 45.534 45.100 0.055 0.000 0.665 110 G HN 0.350 nan 8.290 nan 0.000 0.528 111 L N 1.268 122.456 121.223 -0.059 0.000 2.109 111 L HA 0.308 4.649 4.340 0.001 0.000 0.207 111 L C 2.688 179.476 176.870 -0.137 0.000 1.086 111 L CA 3.114 57.831 54.840 -0.205 0.000 0.760 111 L CB -0.998 40.865 42.059 -0.327 0.000 0.910 111 L HN 0.316 nan 8.230 nan 0.000 0.437 112 G N -0.757 107.990 108.800 -0.088 0.000 2.440 112 G HA2 -0.359 3.602 3.960 0.001 0.000 0.218 112 G HA3 -0.359 3.602 3.960 0.001 0.000 0.218 112 G C 1.738 176.758 174.900 0.200 0.000 1.154 112 G CA 0.951 46.035 45.100 -0.028 0.000 0.767 112 G HN 0.430 nan 8.290 nan 0.000 0.552 113 K N -0.110 120.440 120.400 0.249 0.000 2.057 113 K HA 0.076 4.397 4.320 0.001 0.000 0.207 113 K C 2.519 179.153 176.600 0.058 0.000 1.049 113 K CA 0.743 57.123 56.287 0.155 0.000 0.931 113 K CB -0.290 32.272 32.500 0.103 0.000 0.714 113 K HN 0.320 nan 8.250 nan 0.000 0.440 114 L N 0.795 122.027 121.223 0.016 0.000 1.989 114 L HA -0.240 4.101 4.340 0.001 0.000 0.211 114 L C 2.494 179.348 176.870 -0.026 0.000 1.071 114 L CA 0.930 55.758 54.840 -0.020 0.000 0.749 114 L CB -0.495 41.516 42.059 -0.079 0.000 0.890 114 L HN 0.310 nan 8.230 nan 0.000 0.431 115 L N -0.192 121.004 121.223 -0.046 0.000 1.989 115 L HA -0.250 4.091 4.340 0.001 0.000 0.211 115 L C 2.394 179.271 176.870 0.012 0.000 1.071 115 L CA 1.866 56.682 54.840 -0.039 0.000 0.749 115 L CB -0.584 41.440 42.059 -0.057 0.000 0.890 115 L HN 0.085 nan 8.230 nan 0.000 0.431 116 I N 0.062 120.669 120.570 0.062 0.000 2.208 116 I HA -0.287 3.884 4.170 0.001 0.000 0.245 116 I C 2.243 178.409 176.117 0.082 0.000 1.097 116 I CA 1.410 62.770 61.300 0.100 0.000 1.363 116 I CB -1.599 36.485 38.000 0.140 0.000 1.051 116 I HN 0.341 nan 8.210 nan 0.000 0.413 117 D N 0.421 120.854 120.400 0.054 0.000 2.149 117 D HA -0.173 4.468 4.640 0.001 0.000 0.198 117 D C 2.276 178.580 176.300 0.007 0.000 0.990 117 D CA 0.956 54.978 54.000 0.036 0.000 0.839 117 D CB -0.121 40.694 40.800 0.024 0.000 0.948 117 D HN 0.357 nan 8.370 nan 0.000 0.460 118 Q N 0.043 119.841 119.800 -0.004 0.000 2.119 118 Q HA -0.016 4.325 4.340 0.001 0.000 0.201 118 Q C 2.645 178.617 176.000 -0.046 0.000 0.972 118 Q CA 0.425 56.213 55.803 -0.024 0.000 0.847 118 Q CB -0.291 28.432 28.738 -0.024 0.000 0.903 118 Q HN 0.389 nan 8.270 nan 0.000 0.433 119 L N -0.219 120.983 121.223 -0.036 0.000 2.046 119 L HA -0.158 4.183 4.340 0.001 0.000 0.208 119 L C 2.454 179.255 176.870 -0.115 0.000 1.077 119 L CA 0.744 55.549 54.840 -0.057 0.000 0.747 119 L CB -0.577 41.467 42.059 -0.025 0.000 0.896 119 L HN 0.016 nan 8.230 nan 0.000 0.432 120 V N -0.486 119.361 119.914 -0.111 0.000 2.343 120 V HA -0.299 3.822 4.120 0.001 0.000 0.247 120 V C 2.572 178.492 176.094 -0.290 0.000 1.051 120 V CA 2.385 64.515 62.300 -0.283 0.000 1.036 120 V CB -0.696 31.026 31.823 -0.169 0.000 0.654 120 V HN 0.485 nan 8.190 nan 0.000 0.451 121 T N 0.133 114.621 114.554 -0.110 0.000 2.720 121 T HA -0.152 4.199 4.350 0.001 0.000 0.268 121 T C 1.804 176.434 174.700 -0.117 0.000 1.037 121 T CA 1.794 63.864 62.100 -0.050 0.000 1.144 121 T CB -0.281 68.567 68.868 -0.033 0.000 0.864 121 T HN 0.341 nan 8.240 nan 0.000 0.444 122 I N 0.966 121.434 120.570 -0.171 0.000 2.179 122 I HA -0.121 4.050 4.170 0.001 0.000 0.242 122 I C 2.870 178.809 176.117 -0.296 0.000 1.088 122 I CA 1.367 62.501 61.300 -0.276 0.000 1.357 122 I CB -0.656 37.220 38.000 -0.207 0.000 1.051 122 I HN 0.318 nan 8.210 nan 0.000 0.409 123 G N 0.488 109.168 108.800 -0.200 0.000 2.418 123 G HA2 -0.228 3.733 3.960 0.001 0.000 0.217 123 G HA3 -0.228 3.733 3.960 0.001 0.000 0.217 123 G C 1.427 176.303 174.900 -0.041 0.000 1.158 123 G CA 0.454 45.480 45.100 -0.122 0.000 0.771 123 G HN 0.191 nan 8.290 nan 0.000 0.545 124 F N 1.579 121.487 119.950 -0.069 0.000 2.234 124 F HA 0.077 4.605 4.527 0.001 0.000 0.299 124 F C 2.248 178.008 175.800 -0.066 0.000 1.087 124 F CA 0.391 58.350 58.000 -0.068 0.000 1.340 124 F CB -0.396 38.552 39.000 -0.086 0.000 1.031 124 F HN 0.089 nan 8.300 nan 0.000 0.500 125 D N -1.223 119.207 120.400 0.051 0.000 2.178 125 D HA -0.179 4.462 4.640 0.001 0.000 0.202 125 D C 1.958 178.252 176.300 -0.011 0.000 0.974 125 D CA 1.123 55.097 54.000 -0.042 0.000 0.841 125 D CB -0.392 40.306 40.800 -0.169 0.000 0.953 125 D HN 0.237 nan 8.370 nan 0.000 0.478 126 Y N -0.062 120.245 120.300 0.011 0.000 2.571 126 Y HA 0.182 4.733 4.550 0.001 0.000 0.294 126 Y C 1.959 177.856 175.900 -0.006 0.000 1.141 126 Y CA 0.730 58.821 58.100 -0.016 0.000 1.308 126 Y CB -0.007 38.428 38.460 -0.042 0.000 1.002 126 Y HN 0.060 nan 8.280 nan 0.000 0.551 127 G N -1.423 107.488 108.800 0.186 0.000 2.134 127 G HA2 -0.256 3.705 3.960 0.001 0.000 0.209 127 G HA3 -0.256 3.705 3.960 0.001 0.000 0.209 127 G C -0.005 174.983 174.900 0.146 0.000 0.993 127 G CA -0.334 44.843 45.100 0.127 0.000 0.669 127 G HN 0.224 nan 8.290 nan 0.000 0.519 128 C N 1.005 120.418 119.300 0.189 0.000 2.642 128 C HA 0.339 4.799 4.460 0.001 0.000 0.420 128 C C 2.015 177.110 174.990 0.174 0.000 1.349 128 C CA 0.670 59.763 59.018 0.125 0.000 1.821 128 C CB -1.057 26.692 27.740 0.015 0.000 2.637 128 C HN 0.633 nan 8.230 nan 0.000 0.605 129 Y N 2.081 122.399 120.300 0.031 0.000 2.457 129 Y HA 0.153 4.704 4.550 0.001 0.000 0.292 129 Y C 0.727 176.625 175.900 -0.002 0.000 1.125 129 Y CA 0.544 58.619 58.100 -0.041 0.000 1.254 129 Y CB -0.288 38.073 38.460 -0.166 0.000 1.012 129 Y HN 0.700 nan 8.280 nan 0.000 0.555 130 K N 0.086 120.132 120.400 -0.591 0.000 2.575 130 K HA 0.623 4.944 4.320 0.001 0.000 0.279 130 K C -1.864 174.513 176.600 -0.371 0.000 0.969 130 K CA -0.848 55.202 56.287 -0.396 0.000 0.868 130 K CB 1.707 33.858 32.500 -0.582 0.000 1.457 130 K HN 0.131 nan 8.250 nan 0.000 0.426 131 I N 2.795 123.193 120.570 -0.286 0.000 2.533 131 I HA 0.469 4.640 4.170 0.001 0.000 0.290 131 I C -0.460 175.580 176.117 -0.128 0.000 1.056 131 I CA -1.045 60.074 61.300 -0.302 0.000 1.057 131 I CB 1.901 39.646 38.000 -0.426 0.000 1.240 131 I HN 0.684 nan 8.210 nan 0.000 0.423 132 I N 4.662 125.136 120.570 -0.160 0.000 3.002 132 I HA 0.865 5.036 4.170 0.001 0.000 0.310 132 I C -1.467 174.595 176.117 -0.091 0.000 1.087 132 I CA -0.985 60.271 61.300 -0.072 0.000 1.017 132 I CB 2.299 40.203 38.000 -0.159 0.000 1.226 132 I HN 0.503 nan 8.210 nan 0.000 0.443 133 L N -0.062 121.081 121.223 -0.134 0.000 2.671 133 L HA 0.710 5.051 4.340 0.001 0.000 0.259 133 L C -1.856 174.878 176.870 -0.227 0.000 1.021 133 L CA -0.550 54.158 54.840 -0.219 0.000 0.871 133 L CB 1.809 43.617 42.059 -0.419 0.000 1.472 133 L HN 0.500 nan 8.230 nan 0.000 0.410 134 D N 0.710 120.994 120.400 -0.193 0.000 2.362 134 D HA 0.703 5.344 4.640 0.001 0.000 0.247 134 D C -0.919 175.277 176.300 -0.174 0.000 1.050 134 D CA 0.006 53.919 54.000 -0.146 0.000 0.839 134 D CB 2.261 43.023 40.800 -0.062 0.000 1.283 134 D HN 1.023 nan 8.370 nan 0.000 0.477 135 C N -0.083 119.135 119.300 -0.138 0.000 3.171 135 C HA 0.546 5.007 4.460 0.001 0.000 0.308 135 C C -0.391 174.606 174.990 0.012 0.000 1.334 135 C CA -0.923 58.061 59.018 -0.056 0.000 1.473 135 C CB 1.890 29.603 27.740 -0.045 0.000 1.866 135 C HN 0.435 nan 8.230 nan 0.000 0.465 136 D N 0.883 121.313 120.400 0.050 0.000 2.357 136 D HA 0.145 4.786 4.640 0.001 0.000 0.242 136 D C 0.929 177.265 176.300 0.060 0.000 1.153 136 D CA 0.231 54.258 54.000 0.044 0.000 0.918 136 D CB 0.991 41.814 40.800 0.039 0.000 1.181 136 D HN 0.852 nan 8.370 nan 0.000 0.435 137 E N 1.372 121.599 120.200 0.045 0.000 2.147 137 E HA -0.240 4.111 4.350 0.001 0.000 0.199 137 E C 1.349 177.987 176.600 0.063 0.000 1.005 137 E CA 1.678 58.108 56.400 0.049 0.000 0.810 137 E CB 0.115 29.837 29.700 0.035 0.000 0.736 137 E HN 0.348 nan 8.360 nan 0.000 0.460 138 K N -0.244 120.190 120.400 0.056 0.000 2.152 138 K HA -0.109 4.211 4.320 0.001 0.000 0.206 138 K C 1.208 177.855 176.600 0.078 0.000 1.048 138 K CA 1.357 57.674 56.287 0.052 0.000 0.933 138 K CB -0.099 32.419 32.500 0.030 0.000 0.721 138 K HN 0.137 nan 8.250 nan 0.000 0.447 139 N N 0.317 119.092 118.700 0.125 0.000 2.280 139 N HA 0.011 4.752 4.740 0.001 0.000 0.192 139 N C 1.385 177.082 175.510 0.312 0.000 1.109 139 N CA 0.183 53.359 53.050 0.211 0.000 0.855 139 N CB 0.433 39.083 38.487 0.271 0.000 0.974 139 N HN -0.075 nan 8.380 nan 0.000 0.482 140 V N 1.440 121.482 119.914 0.213 0.000 2.287 140 V HA -0.247 3.874 4.120 0.001 0.000 0.248 140 V C 2.254 178.448 176.094 0.166 0.000 1.053 140 V CA 1.558 63.974 62.300 0.193 0.000 1.027 140 V CB -0.195 31.694 31.823 0.111 0.000 0.646 140 V HN 0.183 nan 8.190 nan 0.000 0.447 141 K N -0.410 120.065 120.400 0.125 0.000 2.063 141 K HA -0.173 4.148 4.320 0.001 0.000 0.208 141 K C 2.015 178.654 176.600 0.065 0.000 1.048 141 K CA 1.709 58.048 56.287 0.086 0.000 0.928 141 K CB -0.944 31.600 32.500 0.073 0.000 0.713 141 K HN 0.528 nan 8.250 nan 0.000 0.442 142 F N 0.739 120.650 119.950 -0.066 0.000 2.095 142 F HA -0.258 4.270 4.527 0.001 0.000 0.298 142 F C 2.045 177.704 175.800 -0.236 0.000 1.104 142 F CA 1.465 59.353 58.000 -0.187 0.000 1.232 142 F CB -0.661 38.145 39.000 -0.323 0.000 0.987 142 F HN 0.013 nan 8.300 nan 0.000 0.475 143 Y N 0.728 120.856 120.300 -0.286 0.000 2.293 143 Y HA -0.145 4.406 4.550 0.001 0.000 0.291 143 Y C 2.447 178.251 175.900 -0.160 0.000 1.137 143 Y CA 1.618 59.478 58.100 -0.399 0.000 1.202 143 Y CB -0.483 37.818 38.460 -0.264 0.000 0.990 143 Y HN 0.180 nan 8.280 nan 0.000 0.537 144 E N 0.061 120.292 120.200 0.051 0.000 2.150 144 E HA -0.169 4.182 4.350 0.001 0.000 0.193 144 E C 1.808 178.403 176.600 -0.008 0.000 0.985 144 E CA 0.834 57.273 56.400 0.065 0.000 0.814 144 E CB -0.001 29.733 29.700 0.056 0.000 0.752 144 E HN 0.291 nan 8.360 nan 0.000 0.466 145 K N 0.093 120.430 120.400 -0.105 0.000 2.362 145 K HA -0.046 4.275 4.320 0.001 0.000 0.200 145 K C 1.639 178.153 176.600 -0.144 0.000 1.046 145 K CA 0.554 56.771 56.287 -0.118 0.000 0.952 145 K CB -0.297 32.121 32.500 -0.136 0.000 0.753 145 K HN 0.206 nan 8.250 nan 0.000 0.466 146 C N 0.137 119.330 119.300 -0.179 0.000 2.697 146 C HA 0.266 4.727 4.460 0.001 0.000 0.267 146 C C 1.489 176.550 174.990 0.120 0.000 1.278 146 C CA 0.277 59.260 59.018 -0.059 0.000 1.708 146 C CB -0.926 26.741 27.740 -0.121 0.000 1.860 146 C HN 0.704 nan 8.230 nan 0.000 0.589 147 G N -0.060 108.792 108.800 0.086 0.000 2.159 147 G HA2 -0.212 3.749 3.960 0.001 0.000 0.227 147 G HA3 -0.212 3.749 3.960 0.001 0.000 0.227 147 G C -0.115 174.769 174.900 -0.027 0.000 0.986 147 G CA -0.405 44.701 45.100 0.010 0.000 0.651 147 G HN 0.380 nan 8.290 nan 0.000 0.523 148 F N 1.884 121.826 119.950 -0.012 0.000 2.378 148 F HA 0.690 5.218 4.527 0.001 0.000 0.325 148 F C 1.028 176.829 175.800 0.001 0.000 1.097 148 F CA 0.004 58.003 58.000 -0.001 0.000 1.079 148 F CB 1.848 40.853 39.000 0.008 0.000 1.240 148 F HN 0.308 nan 8.300 nan 0.000 0.519 149 S N 0.997 116.800 115.700 0.173 0.000 2.570 149 S HA 0.373 4.844 4.470 0.001 0.000 0.286 149 S C -0.866 173.790 174.600 0.094 0.000 1.099 149 S CA -1.187 57.074 58.200 0.103 0.000 0.913 149 S CB 1.621 64.851 63.200 0.050 0.000 1.085 149 S HN 0.592 nan 8.310 nan 0.000 0.480 150 N N 0.795 119.537 118.700 0.069 0.000 2.440 150 N HA 0.181 4.922 4.740 0.001 0.000 0.265 150 N C 0.549 176.083 175.510 0.041 0.000 1.239 150 N CA 0.463 53.543 53.050 0.051 0.000 0.909 150 N CB 1.123 39.635 38.487 0.042 0.000 1.066 150 N HN 0.837 nan 8.380 nan 0.000 0.474 151 A N 2.303 125.144 122.820 0.035 0.000 2.358 151 A HA 0.502 4.822 4.320 0.001 0.000 0.223 151 A C 0.780 178.379 177.584 0.026 0.000 1.218 151 A CA 0.739 52.794 52.037 0.031 0.000 0.942 151 A CB 0.176 19.194 19.000 0.030 0.000 1.005 151 A HN 0.811 nan 8.150 nan 0.000 0.514 152 G N -1.661 107.152 108.800 0.021 0.000 2.336 152 G HA2 0.428 4.389 3.960 0.001 0.000 0.286 152 G HA3 0.428 4.389 3.960 0.001 0.000 0.286 152 G C -1.814 173.095 174.900 0.015 0.000 1.269 152 G CA 0.132 45.244 45.100 0.020 0.000 0.873 152 G HN 0.544 nan 8.290 nan 0.000 0.494 153 V N 0.862 120.785 119.914 0.015 0.000 2.540 153 V HA 0.558 4.679 4.120 0.001 0.000 0.302 153 V C 0.005 176.106 176.094 0.012 0.000 1.035 153 V CA -0.661 61.646 62.300 0.013 0.000 0.873 153 V CB 1.602 33.434 31.823 0.015 0.000 0.992 153 V HN 0.785 nan 8.190 nan 0.000 0.428 154 E N 5.096 125.300 120.200 0.007 0.000 2.259 154 E HA 0.381 4.732 4.350 0.001 0.000 0.281 154 E C -1.082 175.524 176.600 0.011 0.000 1.037 154 E CA -0.540 55.864 56.400 0.007 0.000 0.854 154 E CB 0.756 30.456 29.700 -0.001 0.000 1.051 154 E HN 0.457 nan 8.360 nan 0.000 0.409 155 M N 3.558 123.167 119.600 0.014 0.000 2.456 155 M HA 0.276 4.757 4.480 0.001 0.000 0.324 155 M C -0.412 175.897 176.300 0.015 0.000 1.124 155 M CA -0.646 54.663 55.300 0.015 0.000 0.959 155 M CB 1.529 34.139 32.600 0.016 0.000 1.692 155 M HN 0.588 nan 8.290 nan 0.000 0.444 156 Q N 1.809 121.618 119.800 0.014 0.000 2.501 156 Q HA 0.896 5.237 4.340 0.001 0.000 0.288 156 Q C -1.802 174.206 176.000 0.014 0.000 1.051 156 Q CA -0.957 54.855 55.803 0.014 0.000 0.788 156 Q CB 3.385 32.131 28.738 0.014 0.000 1.469 156 Q HN 0.793 nan 8.270 nan 0.000 0.416 157 I N 0.572 121.150 120.570 0.014 0.000 2.619 157 I HA 0.517 4.688 4.170 0.001 0.000 0.292 157 I C -1.416 174.709 176.117 0.013 0.000 1.100 157 I CA -0.898 60.409 61.300 0.013 0.000 1.043 157 I CB 1.905 39.913 38.000 0.012 0.000 1.239 157 I HN 0.652 nan 8.210 nan 0.000 0.420 158 R N 5.698 126.205 120.500 0.012 0.000 2.532 158 R HA 0.439 4.780 4.340 0.001 0.000 0.295 158 R C -0.601 175.706 176.300 0.011 0.000 0.968 158 R CA -0.881 55.226 56.100 0.013 0.000 0.916 158 R CB 2.196 32.504 30.300 0.012 0.000 1.124 158 R HN 0.596 nan 8.270 nan 0.000 0.463 159 K N 0.000 120.407 120.400 0.012 0.000 2.780 159 K HA 0.000 4.321 4.320 0.001 0.000 0.191 159 K CA 0.000 56.293 56.287 0.010 0.000 0.838 159 K CB 0.000 32.506 32.500 0.010 0.000 1.064 159 K HN 0.000 nan 8.250 nan 0.000 0.543