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 2p9j_1_F DATA FIRST_RESID 2 DATA SEQUENCE LRDRVKKLKL LIXDIDGVLT DGKLYYXXXX XTIKVFNVLD GIGIKLLQKX DATA SEQUENCE GITLAVISGX XXAPLITRLK ELGVEEIYTG SYXKLEIYEK IKEKYSLKDE DATA SEQUENCE EIGFIGDDVV DIEVXKKVGF PVAVRNAVEE VRKVAVYITQ RNGGEGALRE DATA SEQUENCE VAELIHFLKN 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.888 176.870 0.031 0.000 1.165 2 L CA 0.000 54.899 54.840 0.098 0.000 0.813 2 L CB 0.000 42.131 42.059 0.120 0.000 0.961 3 R N 0.361 120.869 120.500 0.013 0.000 2.148 3 R HA -0.030 4.310 4.340 -0.000 0.000 0.227 3 R C 1.117 177.396 176.300 -0.035 0.000 1.103 3 R CA 1.597 57.683 56.100 -0.023 0.000 0.983 3 R CB -0.157 30.134 30.300 -0.016 0.000 0.874 3 R HN 0.494 nan 8.270 nan 0.000 0.451 4 D N 0.269 120.663 120.400 -0.011 0.000 2.103 4 D HA -0.092 4.548 4.640 -0.000 0.000 0.199 4 D C 1.902 178.193 176.300 -0.015 0.000 0.978 4 D CA 0.984 54.978 54.000 -0.009 0.000 0.829 4 D CB 0.023 40.829 40.800 0.010 0.000 0.981 4 D HN 0.189 nan 8.370 nan 0.000 0.464 5 R N 0.630 121.132 120.500 0.004 0.000 2.081 5 R HA -0.074 4.266 4.340 -0.000 0.000 0.235 5 R C 2.448 178.692 176.300 -0.093 0.000 1.131 5 R CA 0.619 56.728 56.100 0.016 0.000 0.960 5 R CB -0.358 30.019 30.300 0.128 0.000 0.856 5 R HN 0.041 nan 8.270 nan 0.000 0.436 6 V N 1.466 121.260 119.914 -0.201 0.000 2.515 6 V HA -0.193 3.927 4.120 -0.000 0.000 0.250 6 V C 2.055 178.035 176.094 -0.190 0.000 1.058 6 V CA 1.482 63.579 62.300 -0.338 0.000 1.064 6 V CB -0.283 31.308 31.823 -0.386 0.000 0.675 6 V HN 0.213 nan 8.190 nan 0.000 0.461 7 K N 0.571 120.901 120.400 -0.116 0.000 2.097 7 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 7 K C 1.953 178.519 176.600 -0.058 0.000 1.049 7 K CA 1.242 57.483 56.287 -0.078 0.000 0.933 7 K CB -0.297 32.169 32.500 -0.056 0.000 0.717 7 K HN 0.450 nan 8.250 nan 0.000 0.442 8 K N 0.421 120.793 120.400 -0.047 0.000 2.418 8 K HA 0.019 4.338 4.320 -0.000 0.000 0.195 8 K C 0.454 177.042 176.600 -0.020 0.000 1.035 8 K CA -0.208 56.067 56.287 -0.021 0.000 1.003 8 K CB 0.032 32.532 32.500 0.001 0.000 0.793 8 K HN -0.085 nan 8.250 nan 0.000 0.494 9 L N 1.686 122.879 121.223 -0.050 0.000 2.477 9 L HA -0.044 4.296 4.340 -0.000 0.000 0.272 9 L C 0.579 177.430 176.870 -0.032 0.000 1.157 9 L CA 1.075 55.889 54.840 -0.043 0.000 0.889 9 L CB 0.452 42.444 42.059 -0.111 0.000 1.158 9 L HN -0.025 nan 8.230 nan 0.000 0.473 10 K N 3.814 124.204 120.400 -0.017 0.000 2.511 10 K HA 0.338 4.658 4.320 -0.000 0.000 0.209 10 K C -0.679 175.883 176.600 -0.062 0.000 1.301 10 K CA -0.208 56.060 56.287 -0.030 0.000 0.967 10 K CB 0.737 33.227 32.500 -0.016 0.000 1.109 10 K HN 0.447 nan 8.250 nan 0.000 0.561 11 L N 1.708 122.902 121.223 -0.048 0.000 2.410 11 L HA 0.490 4.830 4.340 -0.000 0.000 0.270 11 L C -1.952 174.915 176.870 -0.005 0.000 0.983 11 L CA -1.102 53.689 54.840 -0.082 0.000 0.822 11 L CB 1.826 43.794 42.059 -0.151 0.000 1.285 11 L HN -0.096 nan 8.230 nan 0.000 0.409 12 L N 5.767 126.978 121.223 -0.020 0.000 2.343 12 L HA 0.619 4.959 4.340 -0.000 0.000 0.278 12 L C -0.775 176.057 176.870 -0.063 0.000 0.996 12 L CA 0.026 54.870 54.840 0.008 0.000 0.831 12 L CB 1.289 43.371 42.059 0.039 0.000 1.232 12 L HN 0.476 nan 8.230 nan 0.000 0.413 16 I N -0.345 120.248 120.570 0.040 0.000 2.499 16 I HA 0.020 4.190 4.170 -0.000 0.000 0.243 16 I C 0.174 176.325 176.117 0.057 0.000 1.085 16 I CA 0.345 61.678 61.300 0.055 0.000 1.422 16 I CB 0.188 38.224 38.000 0.060 0.000 1.165 16 I HN 0.196 nan 8.210 nan 0.000 0.440 17 D N 1.601 122.035 120.400 0.057 0.000 2.348 17 D HA 0.237 4.877 4.640 -0.000 0.000 0.253 17 D C 0.964 177.293 176.300 0.048 0.000 1.161 17 D CA 0.975 55.007 54.000 0.053 0.000 0.876 17 D CB 1.353 42.188 40.800 0.057 0.000 1.160 17 D HN 0.520 nan 8.370 nan 0.000 0.459 18 G N 1.147 109.967 108.800 0.033 0.000 2.205 18 G HA2 -0.312 3.647 3.960 -0.000 0.000 0.261 18 G HA3 -0.312 3.647 3.960 -0.000 0.000 0.261 18 G C 0.854 175.765 174.900 0.018 0.000 0.980 18 G CA 0.425 45.539 45.100 0.023 0.000 0.632 18 G HN 0.469 nan 8.290 nan 0.000 0.533 19 V N -0.636 119.291 119.914 0.022 0.000 3.001 19 V HA 0.335 4.455 4.120 -0.000 0.000 0.228 19 V C 2.184 178.274 176.094 -0.006 0.000 1.204 19 V CA 1.345 63.653 62.300 0.013 0.000 1.247 19 V CB -0.076 31.762 31.823 0.024 0.000 1.093 19 V HN 0.158 nan 8.190 nan 0.000 0.504 20 L N 0.101 121.327 121.223 0.004 0.000 2.446 20 L HA 0.238 4.578 4.340 -0.000 0.000 0.219 20 L C 0.774 177.618 176.870 -0.043 0.000 1.116 20 L CA 1.357 56.182 54.840 -0.025 0.000 0.844 20 L CB -0.545 41.557 42.059 0.071 0.000 0.970 20 L HN 0.403 nan 8.230 nan 0.000 0.457 21 T N -2.080 112.476 114.554 0.002 0.000 2.901 21 T HA 0.268 4.617 4.350 -0.000 0.000 0.293 21 T C 0.258 174.963 174.700 0.009 0.000 1.084 21 T CA -0.401 61.707 62.100 0.013 0.000 1.008 21 T CB 1.995 70.893 68.868 0.049 0.000 1.170 21 T HN 0.039 nan 8.240 nan 0.000 0.509 22 D N -0.770 119.640 120.400 0.016 0.000 2.340 22 D HA 0.244 4.884 4.640 -0.000 0.000 0.220 22 D C 1.526 177.828 176.300 0.004 0.000 1.039 22 D CA 0.505 54.511 54.000 0.010 0.000 0.866 22 D CB -0.343 40.466 40.800 0.015 0.000 0.913 22 D HN 0.971 nan 8.370 nan 0.000 0.523 23 G N -0.044 108.762 108.800 0.009 0.000 2.195 23 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.246 23 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.246 23 G C 0.271 175.148 174.900 -0.039 0.000 0.984 23 G CA -0.038 45.059 45.100 -0.005 0.000 0.633 23 G HN 0.303 nan 8.290 nan 0.000 0.525 24 K N 0.091 120.464 120.400 -0.045 0.000 2.355 24 K HA 0.446 4.766 4.320 -0.000 0.000 0.270 24 K C 0.073 176.572 176.600 -0.169 0.000 1.003 24 K CA -0.184 56.012 56.287 -0.152 0.000 0.957 24 K CB 1.363 33.750 32.500 -0.188 0.000 0.939 24 K HN 0.372 nan 8.250 nan 0.000 0.482 25 L N 3.565 124.598 121.223 -0.316 0.000 2.343 25 L HA 0.288 4.628 4.340 -0.000 0.000 0.278 25 L C -1.340 175.268 176.870 -0.437 0.000 0.996 25 L CA -0.887 53.754 54.840 -0.332 0.000 0.831 25 L CB 0.712 42.545 42.059 -0.377 0.000 1.232 25 L HN 0.481 nan 8.230 nan 0.000 0.413 26 Y N 4.745 124.929 120.300 -0.195 0.000 2.454 26 Y HA 0.441 4.991 4.550 0.000 0.000 0.345 26 Y C -0.489 175.409 175.900 -0.004 0.000 0.970 26 Y CA -0.135 57.920 58.100 -0.075 0.000 1.204 26 Y CB 0.543 38.997 38.460 -0.011 0.000 1.122 26 Y HN 0.387 nan 8.280 nan 0.000 0.514 34 I N 1.999 122.724 120.570 0.259 0.000 2.362 34 I HA 0.483 4.653 4.170 -0.000 0.000 0.289 34 I C 0.102 176.293 176.117 0.123 0.000 0.994 34 I CA -0.940 60.448 61.300 0.148 0.000 1.158 34 I CB 1.192 39.267 38.000 0.125 0.000 1.315 34 I HN 0.028 nan 8.210 nan 0.000 0.451 35 K N 4.405 124.855 120.400 0.084 0.000 2.185 35 K HA 0.574 4.894 4.320 -0.000 0.000 0.269 35 K C -0.375 176.267 176.600 0.071 0.000 0.987 35 K CA -0.732 55.605 56.287 0.085 0.000 0.865 35 K CB 2.854 35.398 32.500 0.075 0.000 1.090 35 K HN 0.517 nan 8.250 nan 0.000 0.450 36 V N 3.951 123.924 119.914 0.099 0.000 2.417 36 V HA 0.779 4.899 4.120 -0.000 0.000 0.291 36 V C -1.404 174.794 176.094 0.172 0.000 1.024 36 V CA -0.752 61.599 62.300 0.085 0.000 0.861 36 V CB 0.743 32.584 31.823 0.030 0.000 0.985 36 V HN 0.781 nan 8.190 nan 0.000 0.436 37 F N 6.083 126.032 119.950 -0.003 0.000 2.565 37 F HA 0.539 5.065 4.527 -0.000 0.000 0.313 37 F C -0.254 175.545 175.800 -0.002 0.000 1.091 37 F CA -0.751 57.250 58.000 0.002 0.000 0.915 37 F CB 1.961 40.962 39.000 0.002 0.000 1.208 37 F HN 0.557 nan 8.300 nan 0.000 0.453 38 N N 4.513 122.723 118.700 -0.817 0.000 2.406 38 N HA 0.132 4.872 4.740 -0.000 0.000 0.251 38 N C 0.852 176.065 175.510 -0.494 0.000 1.069 38 N CA 0.122 52.853 53.050 -0.532 0.000 0.947 38 N CB 1.703 39.937 38.487 -0.423 0.000 1.111 38 N HN 0.639 nan 8.380 nan 0.000 0.497 39 V N 4.910 124.752 119.914 -0.120 0.000 2.469 39 V HA -0.250 3.870 4.120 -0.000 0.000 0.251 39 V C 2.291 178.379 176.094 -0.009 0.000 1.064 39 V CA 1.438 63.752 62.300 0.025 0.000 1.066 39 V CB -0.311 31.533 31.823 0.036 0.000 0.667 39 V HN 0.662 nan 8.190 nan 0.000 0.461 40 L N -0.525 120.656 121.223 -0.069 0.000 2.083 40 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 40 L C 2.298 179.138 176.870 -0.051 0.000 1.083 40 L CA 1.466 56.276 54.840 -0.050 0.000 0.752 40 L CB -0.735 41.290 42.059 -0.056 0.000 0.899 40 L HN 0.337 nan 8.230 nan 0.000 0.433 41 D N 0.200 120.522 120.400 -0.130 0.000 2.178 41 D HA -0.114 4.526 4.640 -0.000 0.000 0.202 41 D C 2.148 178.495 176.300 0.079 0.000 0.974 41 D CA 1.414 55.359 54.000 -0.091 0.000 0.841 41 D CB -0.223 40.406 40.800 -0.285 0.000 0.953 41 D HN 0.341 nan 8.370 nan 0.000 0.478 42 G N 1.415 110.325 108.800 0.184 0.000 2.446 42 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.217 42 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.217 42 G C 1.564 176.528 174.900 0.105 0.000 1.168 42 G CA 0.287 45.527 45.100 0.234 0.000 0.771 42 G HN 0.181 nan 8.290 nan 0.000 0.551 43 I N 1.899 122.507 120.570 0.064 0.000 2.394 43 I HA -0.055 4.115 4.170 -0.000 0.000 0.251 43 I C 2.952 179.080 176.117 0.020 0.000 1.136 43 I CA 1.139 62.457 61.300 0.030 0.000 1.425 43 I CB -1.562 36.446 38.000 0.014 0.000 1.079 43 I HN 0.225 nan 8.210 nan 0.000 0.425 44 G N 0.939 109.755 108.800 0.026 0.000 2.394 44 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.215 44 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.215 44 G C 1.857 176.775 174.900 0.030 0.000 1.165 44 G CA 0.282 45.396 45.100 0.024 0.000 0.784 44 G HN 0.313 nan 8.290 nan 0.000 0.535 45 I N 0.348 120.948 120.570 0.050 0.000 2.163 45 I HA -0.176 3.994 4.170 -0.000 0.000 0.243 45 I C 2.813 178.945 176.117 0.026 0.000 1.085 45 I CA 1.334 62.662 61.300 0.047 0.000 1.347 45 I CB -0.074 37.971 38.000 0.074 0.000 1.044 45 I HN 0.095 nan 8.210 nan 0.000 0.408 46 K N 0.066 120.479 120.400 0.022 0.000 2.097 46 K HA -0.183 4.137 4.320 -0.000 0.000 0.205 46 K C 2.016 178.611 176.600 -0.009 0.000 1.050 46 K CA 1.126 57.417 56.287 0.007 0.000 0.938 46 K CB -0.216 32.288 32.500 0.006 0.000 0.718 46 K HN 0.137 nan 8.250 nan 0.000 0.442 47 L N 1.208 122.421 121.223 -0.016 0.000 2.056 47 L HA -0.118 4.222 4.340 -0.000 0.000 0.207 47 L C 1.767 178.622 176.870 -0.025 0.000 1.078 47 L CA 1.506 56.321 54.840 -0.042 0.000 0.749 47 L CB -0.264 41.759 42.059 -0.059 0.000 0.901 47 L HN 0.099 nan 8.230 nan 0.000 0.433 48 L N -0.916 120.303 121.223 -0.006 0.000 2.083 48 L HA -0.238 4.102 4.340 -0.000 0.000 0.209 48 L C 2.631 179.499 176.870 -0.005 0.000 1.083 48 L CA 1.463 56.303 54.840 -0.000 0.000 0.752 48 L CB -0.550 41.515 42.059 0.010 0.000 0.899 48 L HN 0.374 nan 8.230 nan 0.000 0.433 49 Q N -0.262 119.536 119.800 -0.003 0.000 2.119 49 Q HA -0.146 4.194 4.340 -0.000 0.000 0.201 49 Q C 1.201 177.198 176.000 -0.005 0.000 0.972 49 Q CA 0.876 56.678 55.803 -0.003 0.000 0.847 49 Q CB 0.016 28.754 28.738 0.001 0.000 0.903 49 Q HN 0.331 nan 8.270 nan 0.000 0.433 53 I N 2.395 122.954 120.570 -0.018 0.000 2.315 53 I HA 0.297 4.466 4.170 -0.000 0.000 0.291 53 I C 0.256 176.347 176.117 -0.042 0.000 1.006 53 I CA -0.411 60.870 61.300 -0.031 0.000 1.265 53 I CB 1.701 39.686 38.000 -0.024 0.000 1.387 53 I HN -0.106 nan 8.210 nan 0.000 0.475 54 T N 7.487 121.992 114.554 -0.082 0.000 2.884 54 T HA 0.410 4.760 4.350 -0.000 0.000 0.298 54 T C 0.015 174.650 174.700 -0.107 0.000 0.998 54 T CA -0.205 61.824 62.100 -0.118 0.000 1.124 54 T CB 0.411 69.115 68.868 -0.274 0.000 0.931 54 T HN 0.272 nan 8.240 nan 0.000 0.531 55 L N 2.575 123.759 121.223 -0.065 0.000 2.322 55 L HA 0.794 5.133 4.340 -0.000 0.000 0.279 55 L C 0.181 177.033 176.870 -0.029 0.000 1.036 55 L CA -0.844 53.971 54.840 -0.041 0.000 0.807 55 L CB 1.395 43.447 42.059 -0.012 0.000 1.226 55 L HN 0.706 nan 8.230 nan 0.000 0.433 56 A N 2.257 125.061 122.820 -0.027 0.000 2.539 56 A HA 0.802 5.121 4.320 -0.000 0.000 0.296 56 A C -1.190 176.388 177.584 -0.010 0.000 1.073 56 A CA -0.575 51.474 52.037 0.020 0.000 0.700 56 A CB 2.224 21.258 19.000 0.057 0.000 1.296 56 A HN 0.547 nan 8.150 nan 0.000 0.405 57 V N -0.224 119.718 119.914 0.047 0.000 2.656 57 V HA 0.836 4.955 4.120 -0.000 0.000 0.307 57 V C -1.029 175.133 176.094 0.113 0.000 1.051 57 V CA -0.616 61.694 62.300 0.017 0.000 0.893 57 V CB 1.315 33.147 31.823 0.015 0.000 0.999 57 V HN 0.694 nan 8.190 nan 0.000 0.426 58 I N 4.971 125.577 120.570 0.061 0.000 2.405 58 I HA 0.521 4.691 4.170 -0.000 0.000 0.280 58 I C 0.132 176.305 176.117 0.094 0.000 1.027 58 I CA -0.039 61.342 61.300 0.135 0.000 1.161 58 I CB 1.527 39.637 38.000 0.183 0.000 1.300 58 I HN 0.797 nan 8.210 nan 0.000 0.463 59 S N 3.848 119.578 115.700 0.050 0.000 2.568 59 S HA 0.880 5.350 4.470 -0.000 0.000 0.302 59 S C -0.154 174.345 174.600 -0.169 0.000 1.082 59 S CA -0.426 57.760 58.200 -0.024 0.000 1.009 59 S CB 1.807 65.008 63.200 0.001 0.000 1.069 59 S HN 0.690 nan 8.310 nan 0.000 0.500 65 P HA 0.085 nan 4.420 nan 0.000 0.229 65 P C 0.963 178.272 177.300 0.015 0.000 1.160 65 P CA 0.693 63.813 63.100 0.033 0.000 0.777 65 P CB -0.012 31.720 31.700 0.053 0.000 0.814 66 L N -0.426 120.811 121.223 0.024 0.000 2.551 66 L HA -0.040 4.300 4.340 -0.000 0.000 0.228 66 L C 2.146 178.988 176.870 -0.048 0.000 1.153 66 L CA 0.811 55.652 54.840 0.001 0.000 0.851 66 L CB -1.137 40.972 42.059 0.083 0.000 0.959 66 L HN 0.027 nan 8.230 nan 0.000 0.451 67 I N -4.036 116.518 120.570 -0.028 0.000 2.226 67 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 67 I C 2.148 178.228 176.117 -0.061 0.000 1.100 67 I CA 1.624 62.902 61.300 -0.037 0.000 1.374 67 I CB -1.107 36.879 38.000 -0.023 0.000 1.057 67 I HN 0.041 nan 8.210 nan 0.000 0.413 68 T N 0.716 115.233 114.554 -0.061 0.000 2.777 68 T HA -0.149 4.201 4.350 -0.000 0.000 0.266 68 T C 2.029 176.666 174.700 -0.105 0.000 1.040 68 T CA 1.734 63.794 62.100 -0.067 0.000 1.141 68 T CB -0.362 68.477 68.868 -0.049 0.000 0.868 68 T HN 0.377 nan 8.240 nan 0.000 0.444 69 R N 0.168 120.573 120.500 -0.159 0.000 2.081 69 R HA -0.040 4.300 4.340 -0.000 0.000 0.235 69 R C 2.135 178.277 176.300 -0.263 0.000 1.131 69 R CA 0.989 56.933 56.100 -0.260 0.000 0.960 69 R CB -0.353 29.678 30.300 -0.448 0.000 0.856 69 R HN 0.202 nan 8.270 nan 0.000 0.436 70 L N 0.848 121.942 121.223 -0.216 0.000 2.012 70 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 70 L C 2.502 179.323 176.870 -0.082 0.000 1.073 70 L CA 1.743 56.504 54.840 -0.131 0.000 0.748 70 L CB -0.738 41.282 42.059 -0.065 0.000 0.891 70 L HN -0.046 nan 8.230 nan 0.000 0.431 71 K N -1.011 119.346 120.400 -0.072 0.000 2.097 71 K HA -0.138 4.182 4.320 -0.000 0.000 0.206 71 K C 2.221 178.791 176.600 -0.051 0.000 1.049 71 K CA 1.144 57.400 56.287 -0.052 0.000 0.933 71 K CB -0.645 31.826 32.500 -0.048 0.000 0.717 71 K HN 0.479 nan 8.250 nan 0.000 0.442 72 E N 0.266 120.424 120.200 -0.069 0.000 2.204 72 E HA 0.026 4.376 4.350 -0.000 0.000 0.195 72 E C 1.879 178.445 176.600 -0.056 0.000 0.990 72 E CA 0.958 57.320 56.400 -0.063 0.000 0.821 72 E CB -0.339 29.315 29.700 -0.077 0.000 0.750 72 E HN 0.473 nan 8.360 nan 0.000 0.477 73 L N -1.129 120.054 121.223 -0.068 0.000 2.591 73 L HA 0.302 4.642 4.340 -0.000 0.000 0.228 73 L C 1.772 178.631 176.870 -0.019 0.000 1.133 73 L CA 0.588 55.402 54.840 -0.044 0.000 0.880 73 L CB 0.220 42.247 42.059 -0.052 0.000 1.033 73 L HN 0.476 nan 8.230 nan 0.000 0.450 74 G N 0.054 108.841 108.800 -0.021 0.000 2.134 74 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.209 74 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.209 74 G C 0.080 174.980 174.900 -0.001 0.000 0.993 74 G CA -0.245 44.850 45.100 -0.008 0.000 0.669 74 G HN 0.041 nan 8.290 nan 0.000 0.519 75 V N 1.645 121.556 119.914 -0.006 0.000 2.439 75 V HA 0.226 4.346 4.120 -0.000 0.000 0.271 75 V C 1.493 177.591 176.094 0.007 0.000 1.040 75 V CA 0.612 62.914 62.300 0.002 0.000 1.002 75 V CB 0.987 32.810 31.823 0.001 0.000 1.000 75 V HN 0.539 nan 8.190 nan 0.000 0.477 76 E N 3.642 123.859 120.200 0.029 0.000 2.012 76 E HA -0.008 4.342 4.350 -0.000 0.000 0.192 76 E C 0.090 176.714 176.600 0.040 0.000 0.977 76 E CA 0.297 56.727 56.400 0.050 0.000 0.832 76 E CB 0.075 29.845 29.700 0.117 0.000 0.790 76 E HN 0.627 nan 8.360 nan 0.000 0.466 77 E N 1.470 121.727 120.200 0.096 0.000 2.104 77 E HA 0.217 4.567 4.350 -0.000 0.000 0.278 77 E C -0.302 176.334 176.600 0.060 0.000 1.127 77 E CA 0.289 56.754 56.400 0.109 0.000 0.897 77 E CB 0.496 30.397 29.700 0.335 0.000 1.043 77 E HN 0.247 nan 8.360 nan 0.000 0.410 78 I N 4.150 124.649 120.570 -0.119 0.000 2.411 78 I HA 0.237 4.407 4.170 -0.000 0.000 0.284 78 I C -0.777 175.207 176.117 -0.222 0.000 1.012 78 I CA -0.798 60.456 61.300 -0.077 0.000 1.119 78 I CB 0.697 38.657 38.000 -0.067 0.000 1.261 78 I HN 0.304 nan 8.210 nan 0.000 0.448 79 Y N 3.726 124.033 120.300 0.012 0.000 2.364 79 Y HA 0.522 5.072 4.550 -0.000 0.000 0.340 79 Y C 0.449 176.339 175.900 -0.016 0.000 0.975 79 Y CA -0.804 57.300 58.100 0.007 0.000 1.089 79 Y CB 2.251 40.726 38.460 0.025 0.000 1.192 79 Y HN 0.460 nan 8.280 nan 0.000 0.454 80 T N -0.740 113.870 114.554 0.093 0.000 2.879 80 T HA 0.608 4.958 4.350 -0.000 0.000 0.290 80 T C 0.327 175.024 174.700 -0.005 0.000 0.993 80 T CA -0.502 61.610 62.100 0.020 0.000 0.975 80 T CB 1.359 70.230 68.868 0.004 0.000 0.981 80 T HN 1.190 nan 8.240 nan 0.000 0.439 81 G N 1.118 109.868 108.800 -0.084 0.000 2.215 81 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.198 81 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.198 81 G C 0.286 175.139 174.900 -0.078 0.000 1.047 81 G CA 0.328 45.377 45.100 -0.084 0.000 0.747 81 G HN 0.987 nan 8.290 nan 0.000 0.495 82 S N -1.484 114.102 115.700 -0.189 0.000 3.142 82 S HA 0.613 5.083 4.470 -0.000 0.000 0.223 82 S C 0.891 175.507 174.600 0.027 0.000 0.939 82 S CA 1.454 59.622 58.200 -0.053 0.000 0.826 82 S CB 0.104 63.299 63.200 -0.009 0.000 0.823 82 S HN 1.354 nan 8.310 nan 0.000 0.612 86 L N 2.272 123.521 121.223 0.043 0.000 2.156 86 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 86 L C 2.769 179.704 176.870 0.109 0.000 1.095 86 L CA 2.549 57.449 54.840 0.100 0.000 0.770 86 L CB -0.552 41.541 42.059 0.058 0.000 0.914 86 L HN 0.385 nan 8.230 nan 0.000 0.439 87 E N 0.174 120.402 120.200 0.047 0.000 2.208 87 E HA -0.080 4.269 4.350 -0.000 0.000 0.193 87 E C 2.016 178.599 176.600 -0.027 0.000 0.988 87 E CA 1.491 57.901 56.400 0.015 0.000 0.828 87 E CB -0.708 28.999 29.700 0.012 0.000 0.763 87 E HN 0.575 nan 8.360 nan 0.000 0.478 88 I N -1.284 119.252 120.570 -0.055 0.000 2.585 88 I HA -0.011 4.158 4.170 -0.000 0.000 0.254 88 I C 2.542 178.564 176.117 -0.157 0.000 1.129 88 I CA 0.828 61.994 61.300 -0.223 0.000 1.455 88 I CB -0.044 37.757 38.000 -0.331 0.000 1.111 88 I HN 0.440 nan 8.210 nan 0.000 0.433 89 Y N 1.992 122.230 120.300 -0.103 0.000 2.181 89 Y HA -0.312 4.238 4.550 -0.000 0.000 0.288 89 Y C 2.444 178.339 175.900 -0.008 0.000 1.146 89 Y CA 1.757 59.846 58.100 -0.020 0.000 1.164 89 Y CB 0.095 38.573 38.460 0.029 0.000 0.982 89 Y HN 0.069 nan 8.280 nan 0.000 0.515 90 E N 0.741 120.835 120.200 -0.176 0.000 2.150 90 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 90 E C 1.925 178.419 176.600 -0.177 0.000 0.985 90 E CA 1.831 58.089 56.400 -0.236 0.000 0.814 90 E CB -0.116 29.540 29.700 -0.073 0.000 0.752 90 E HN 0.709 nan 8.360 nan 0.000 0.466 91 K N -0.406 119.923 120.400 -0.119 0.000 2.365 91 K HA 0.044 4.364 4.320 -0.000 0.000 0.197 91 K C 1.885 178.470 176.600 -0.026 0.000 1.042 91 K CA 0.728 56.976 56.287 -0.064 0.000 0.987 91 K CB 0.009 32.492 32.500 -0.029 0.000 0.779 91 K HN 0.118 nan 8.250 nan 0.000 0.484 92 I N 1.764 122.309 120.570 -0.043 0.000 2.286 92 I HA -0.178 3.992 4.170 -0.000 0.000 0.245 92 I C 2.602 178.776 176.117 0.094 0.000 1.104 92 I CA 1.086 62.445 61.300 0.098 0.000 1.397 92 I CB -0.079 37.983 38.000 0.104 0.000 1.072 92 I HN 0.170 nan 8.210 nan 0.000 0.417 93 K N 0.907 121.235 120.400 -0.119 0.000 2.002 93 K HA -0.262 4.058 4.320 -0.000 0.000 0.209 93 K C 2.082 178.660 176.600 -0.037 0.000 1.048 93 K CA 1.754 57.960 56.287 -0.136 0.000 0.930 93 K CB -0.019 32.267 32.500 -0.358 0.000 0.714 93 K HN 0.054 nan 8.250 nan 0.000 0.438 94 E N 0.713 120.879 120.200 -0.057 0.000 2.085 94 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 94 E C 1.755 178.341 176.600 -0.023 0.000 0.994 94 E CA 1.700 58.079 56.400 -0.033 0.000 0.801 94 E CB -0.023 29.654 29.700 -0.039 0.000 0.743 94 E HN 0.165 nan 8.360 nan 0.000 0.453 95 K N -0.772 119.613 120.400 -0.024 0.000 2.032 95 K HA -0.170 4.150 4.320 -0.000 0.000 0.209 95 K C 1.277 177.753 176.600 -0.207 0.000 1.048 95 K CA 1.666 57.880 56.287 -0.121 0.000 0.927 95 K CB -0.386 32.031 32.500 -0.140 0.000 0.712 95 K HN 0.263 nan 8.250 nan 0.000 0.441 96 Y N 0.551 120.850 120.300 -0.002 0.000 2.457 96 Y HA 0.283 4.833 4.550 -0.000 0.000 0.263 96 Y C 0.073 175.972 175.900 -0.002 0.000 1.164 96 Y CA 0.227 58.330 58.100 0.004 0.000 1.274 96 Y CB 0.417 38.885 38.460 0.014 0.000 1.097 96 Y HN -0.055 nan 8.280 nan 0.000 0.523 97 S N 1.104 116.861 115.700 0.094 0.000 3.628 97 S HA -0.189 4.281 4.470 -0.000 0.000 0.373 97 S C -0.288 174.351 174.600 0.065 0.000 0.968 97 S CA 0.308 58.541 58.200 0.054 0.000 1.215 97 S CB -1.859 61.362 63.200 0.035 0.000 0.912 97 S HN 0.319 nan 8.310 nan 0.000 0.495 98 L N 0.260 121.525 121.223 0.070 0.000 2.334 98 L HA 0.520 4.860 4.340 -0.000 0.000 0.272 98 L C 0.649 177.540 176.870 0.035 0.000 1.020 98 L CA -0.911 53.963 54.840 0.058 0.000 0.812 98 L CB 1.193 43.293 42.059 0.068 0.000 1.264 98 L HN 0.092 nan 8.230 nan 0.000 0.439 99 K N 0.379 120.807 120.400 0.045 0.000 2.098 99 K HA 0.158 4.478 4.320 -0.000 0.000 0.244 99 K C 0.140 176.795 176.600 0.091 0.000 1.014 99 K CA -0.843 55.476 56.287 0.053 0.000 0.917 99 K CB 0.828 33.358 32.500 0.049 0.000 1.072 99 K HN 0.452 nan 8.250 nan 0.000 0.477 100 D N 1.716 122.188 120.400 0.120 0.000 2.123 100 D HA -0.194 4.446 4.640 -0.000 0.000 0.196 100 D C 1.522 177.917 176.300 0.158 0.000 0.992 100 D CA 1.604 55.721 54.000 0.195 0.000 0.833 100 D CB 0.045 40.950 40.800 0.174 0.000 0.954 100 D HN 0.651 nan 8.370 nan 0.000 0.455 101 E N 0.793 121.058 120.200 0.109 0.000 2.338 101 E HA -0.126 4.224 4.350 -0.000 0.000 0.197 101 E C 1.207 177.860 176.600 0.088 0.000 1.007 101 E CA 0.772 57.228 56.400 0.093 0.000 0.849 101 E CB -0.272 29.467 29.700 0.066 0.000 0.774 101 E HN 0.324 nan 8.360 nan 0.000 0.506 102 E N 0.508 120.760 120.200 0.087 0.000 2.479 102 E HA 0.192 4.542 4.350 -0.000 0.000 0.193 102 E C 0.178 176.828 176.600 0.084 0.000 1.049 102 E CA -0.056 56.384 56.400 0.066 0.000 0.870 102 E CB 0.390 30.120 29.700 0.049 0.000 0.944 102 E HN 0.309 nan 8.360 nan 0.000 0.492 103 I N 0.236 120.889 120.570 0.139 0.000 2.648 103 I HA 0.425 4.595 4.170 -0.000 0.000 0.304 103 I C 0.436 176.680 176.117 0.211 0.000 1.009 103 I CA -0.924 60.481 61.300 0.176 0.000 1.114 103 I CB 1.995 40.161 38.000 0.278 0.000 1.293 103 I HN -0.132 nan 8.210 nan 0.000 0.449 104 G N 3.042 111.972 108.800 0.218 0.000 2.569 104 G HA2 0.737 4.697 3.960 -0.000 0.000 0.300 104 G HA3 0.737 4.697 3.960 -0.000 0.000 0.300 104 G C -1.992 173.037 174.900 0.215 0.000 1.269 104 G CA -0.330 44.932 45.100 0.271 0.000 0.959 104 G HN 0.333 nan 8.290 nan 0.000 0.478 105 F N 0.418 120.382 119.950 0.023 0.000 2.573 105 F HA 0.607 5.134 4.527 -0.000 0.000 0.316 105 F C -0.791 174.982 175.800 -0.044 0.000 1.148 105 F CA -1.160 56.828 58.000 -0.020 0.000 0.940 105 F CB 1.864 40.815 39.000 -0.083 0.000 1.214 105 F HN 0.302 nan 8.300 nan 0.000 0.448 106 I N 5.621 126.199 120.570 0.014 0.000 2.354 106 I HA 0.685 4.855 4.170 -0.000 0.000 0.286 106 I C 0.264 176.492 176.117 0.186 0.000 1.007 106 I CA -0.410 60.940 61.300 0.084 0.000 1.167 106 I CB 1.114 39.113 38.000 -0.003 0.000 1.320 106 I HN 0.690 nan 8.210 nan 0.000 0.458 107 G N 3.709 112.668 108.800 0.265 0.000 2.798 107 G HA2 0.547 4.507 3.960 -0.000 0.000 0.286 107 G HA3 0.547 4.507 3.960 -0.000 0.000 0.286 107 G C -0.626 174.335 174.900 0.102 0.000 1.389 107 G CA -0.332 44.920 45.100 0.254 0.000 0.894 107 G HN 0.607 nan 8.290 nan 0.000 0.488 108 D N -1.527 118.922 120.400 0.081 0.000 2.480 108 D HA 0.106 4.746 4.640 -0.000 0.000 0.276 108 D C -0.602 175.713 176.300 0.026 0.000 1.294 108 D CA -0.069 53.952 54.000 0.035 0.000 0.829 108 D CB 0.568 41.385 40.800 0.029 0.000 1.242 108 D HN 0.294 nan 8.370 nan 0.000 0.513 109 D N 0.289 120.714 120.400 0.040 0.000 2.252 109 D HA 0.244 4.884 4.640 -0.000 0.000 0.245 109 D C 1.813 178.111 176.300 -0.003 0.000 1.009 109 D CA -0.564 53.455 54.000 0.031 0.000 0.870 109 D CB 2.814 43.660 40.800 0.078 0.000 1.251 109 D HN -0.167 nan 8.370 nan 0.000 0.460 110 V N 1.525 121.430 119.914 -0.014 0.000 2.568 110 V HA -0.159 3.961 4.120 -0.000 0.000 0.253 110 V C 1.853 177.924 176.094 -0.039 0.000 1.072 110 V CA 1.421 63.700 62.300 -0.034 0.000 1.084 110 V CB -0.907 30.896 31.823 -0.033 0.000 0.676 110 V HN 0.493 nan 8.190 nan 0.000 0.469 111 V N 1.425 121.336 119.914 -0.005 0.000 2.720 111 V HA -0.178 3.942 4.120 -0.000 0.000 0.256 111 V C 2.112 178.167 176.094 -0.065 0.000 1.082 111 V CA 2.494 64.801 62.300 0.012 0.000 1.101 111 V CB -0.677 31.226 31.823 0.134 0.000 0.693 111 V HN 0.678 nan 8.190 nan 0.000 0.479 112 D N -0.429 119.897 120.400 -0.123 0.000 2.323 112 D HA 0.027 4.667 4.640 -0.000 0.000 0.209 112 D C 2.019 178.086 176.300 -0.389 0.000 0.973 112 D CA 0.684 54.477 54.000 -0.346 0.000 0.874 112 D CB 0.112 40.722 40.800 -0.316 0.000 0.930 112 D HN 0.468 nan 8.370 nan 0.000 0.521 113 I N 0.948 121.385 120.570 -0.222 0.000 2.163 113 I HA -0.275 3.895 4.170 -0.000 0.000 0.243 113 I C 2.374 178.373 176.117 -0.197 0.000 1.085 113 I CA 1.205 62.395 61.300 -0.184 0.000 1.347 113 I CB -0.021 37.912 38.000 -0.112 0.000 1.044 113 I HN -0.129 nan 8.210 nan 0.000 0.408 114 E N 0.324 120.416 120.200 -0.180 0.000 2.106 114 E HA -0.060 4.290 4.350 -0.000 0.000 0.192 114 E C 0.912 177.381 176.600 -0.217 0.000 0.984 114 E CA 0.458 56.767 56.400 -0.152 0.000 0.806 114 E CB -0.031 29.610 29.700 -0.099 0.000 0.750 114 E HN 0.159 nan 8.360 nan 0.000 0.458 118 K N 1.599 121.939 120.400 -0.100 0.000 2.076 118 K HA 0.048 4.368 4.320 -0.000 0.000 0.204 118 K C 1.047 177.652 176.600 0.009 0.000 1.051 118 K CA 1.125 57.394 56.287 -0.029 0.000 0.949 118 K CB 0.202 32.701 32.500 -0.001 0.000 0.726 118 K HN 0.070 nan 8.250 nan 0.000 0.443 119 V N -1.006 118.875 119.914 -0.055 0.000 3.096 119 V HA 0.149 4.269 4.120 -0.000 0.000 0.306 119 V C 1.253 177.401 176.094 0.090 0.000 1.088 119 V CA 0.265 62.596 62.300 0.051 0.000 1.129 119 V CB 1.154 33.007 31.823 0.051 0.000 1.014 119 V HN 0.307 nan 8.190 nan 0.000 0.486 120 G N 1.860 110.746 108.800 0.144 0.000 2.511 120 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.217 120 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.217 120 G C 0.321 175.370 174.900 0.248 0.000 1.133 120 G CA 0.489 45.684 45.100 0.158 0.000 0.792 120 G HN 0.822 nan 8.290 nan 0.000 0.539 121 F N 2.481 122.467 119.950 0.061 0.000 2.622 121 F HA 0.438 4.965 4.527 0.000 0.000 0.338 121 F C -2.518 173.335 175.800 0.090 0.000 1.334 121 F CA -3.459 54.581 58.000 0.067 0.000 1.179 121 F CB 1.926 40.959 39.000 0.055 0.000 1.471 121 F HN -0.137 nan 8.300 nan 0.000 0.576 122 P HA 0.305 nan 4.420 nan 0.000 0.286 122 P C -1.016 176.121 177.300 -0.272 0.000 1.269 122 P CA -0.068 62.954 63.100 -0.129 0.000 0.787 122 P CB 2.278 33.929 31.700 -0.082 0.000 0.920 123 V N 2.806 122.608 119.914 -0.185 0.000 2.604 123 V HA 0.731 4.851 4.120 -0.000 0.000 0.305 123 V C 0.191 176.248 176.094 -0.062 0.000 1.043 123 V CA -0.797 61.399 62.300 -0.173 0.000 0.888 123 V CB 1.800 33.526 31.823 -0.161 0.000 0.995 123 V HN 0.750 nan 8.190 nan 0.000 0.429 124 A N 3.704 126.471 122.820 -0.089 0.000 2.356 124 A HA 0.894 5.214 4.320 -0.000 0.000 0.323 124 A C -0.597 176.935 177.584 -0.087 0.000 1.119 124 A CA -0.591 51.407 52.037 -0.065 0.000 0.790 124 A CB 1.697 20.654 19.000 -0.073 0.000 1.273 124 A HN 0.602 nan 8.150 nan 0.000 0.452 125 V N 1.837 121.719 119.914 -0.054 0.000 2.904 125 V HA 0.187 4.307 4.120 -0.000 0.000 0.305 125 V C 1.944 177.993 176.094 -0.076 0.000 1.067 125 V CA 0.016 62.281 62.300 -0.058 0.000 1.044 125 V CB 1.275 33.082 31.823 -0.025 0.000 1.050 125 V HN 1.095 nan 8.190 nan 0.000 0.475 126 R N 2.754 123.206 120.500 -0.079 0.000 2.094 126 R HA -0.180 4.160 4.340 -0.000 0.000 0.239 126 R C 1.445 177.709 176.300 -0.060 0.000 1.137 126 R CA 2.441 58.493 56.100 -0.080 0.000 0.943 126 R CB -0.212 30.047 30.300 -0.068 0.000 0.850 126 R HN 0.922 nan 8.270 nan 0.000 0.433 127 N N 0.034 118.708 118.700 -0.044 0.000 2.322 127 N HA 0.098 4.838 4.740 -0.000 0.000 0.216 127 N C -0.689 174.803 175.510 -0.030 0.000 1.144 127 N CA 0.387 53.416 53.050 -0.034 0.000 0.830 127 N CB 0.204 38.675 38.487 -0.027 0.000 1.034 127 N HN 0.293 nan 8.380 nan 0.000 0.484 128 A N 0.228 123.027 122.820 -0.034 0.000 2.366 128 A HA 0.433 4.753 4.320 -0.000 0.000 0.249 128 A C 0.336 177.901 177.584 -0.031 0.000 1.084 128 A CA -0.642 51.378 52.037 -0.028 0.000 0.794 128 A CB 0.431 19.414 19.000 -0.029 0.000 1.034 128 A HN 0.128 nan 8.150 nan 0.000 0.491 129 V N 1.772 121.670 119.914 -0.027 0.000 2.694 129 V HA -0.058 4.062 4.120 -0.000 0.000 0.306 129 V C 1.719 177.792 176.094 -0.034 0.000 1.054 129 V CA 1.037 63.320 62.300 -0.028 0.000 1.161 129 V CB 0.116 31.924 31.823 -0.026 0.000 0.916 129 V HN 1.147 nan 8.190 nan 0.000 0.490 130 E N 3.291 123.470 120.200 -0.034 0.000 2.187 130 E HA -0.237 4.113 4.350 -0.000 0.000 0.199 130 E C 1.729 178.306 176.600 -0.038 0.000 1.004 130 E CA 1.811 58.189 56.400 -0.036 0.000 0.813 130 E CB -0.027 29.654 29.700 -0.032 0.000 0.736 130 E HN 0.787 nan 8.360 nan 0.000 0.468 131 E N -0.726 119.452 120.200 -0.036 0.000 2.085 131 E HA -0.124 4.226 4.350 -0.000 0.000 0.194 131 E C 2.029 178.601 176.600 -0.047 0.000 0.994 131 E CA 1.311 57.687 56.400 -0.039 0.000 0.801 131 E CB -0.177 29.501 29.700 -0.037 0.000 0.743 131 E HN 0.211 nan 8.360 nan 0.000 0.453 132 V N 0.283 120.168 119.914 -0.048 0.000 2.379 132 V HA -0.164 3.956 4.120 -0.000 0.000 0.245 132 V C 2.148 178.207 176.094 -0.059 0.000 1.044 132 V CA 1.633 63.900 62.300 -0.055 0.000 1.036 132 V CB -0.353 31.444 31.823 -0.043 0.000 0.664 132 V HN 0.170 nan 8.190 nan 0.000 0.453 133 R N 0.922 121.388 120.500 -0.056 0.000 2.115 133 R HA -0.123 4.217 4.340 -0.000 0.000 0.230 133 R C 2.299 178.563 176.300 -0.061 0.000 1.111 133 R CA 1.356 57.416 56.100 -0.066 0.000 0.976 133 R CB -0.277 29.983 30.300 -0.066 0.000 0.870 133 R HN 0.618 nan 8.270 nan 0.000 0.445 134 K N 0.257 120.626 120.400 -0.051 0.000 2.366 134 K HA 0.006 4.326 4.320 -0.000 0.000 0.198 134 K C 1.290 177.865 176.600 -0.043 0.000 1.044 134 K CA 0.889 57.151 56.287 -0.043 0.000 0.973 134 K CB 0.344 32.822 32.500 -0.036 0.000 0.767 134 K HN 0.013 nan 8.250 nan 0.000 0.475 135 V N 1.421 121.303 119.914 -0.053 0.000 3.647 135 V HA 0.188 4.308 4.120 -0.000 0.000 0.279 135 V C 0.787 176.843 176.094 -0.063 0.000 1.314 135 V CA 0.278 62.544 62.300 -0.057 0.000 1.125 135 V CB 0.173 31.953 31.823 -0.071 0.000 0.907 135 V HN 0.405 nan 8.190 nan 0.000 0.434 136 A N -0.291 122.489 122.820 -0.067 0.000 2.309 136 A HA 0.480 4.800 4.320 -0.000 0.000 0.298 136 A C 1.042 178.590 177.584 -0.059 0.000 1.165 136 A CA 0.088 52.076 52.037 -0.082 0.000 0.821 136 A CB 1.447 20.386 19.000 -0.101 0.000 1.102 136 A HN 0.041 nan 8.150 nan 0.000 0.500 137 V N 2.038 121.914 119.914 -0.064 0.000 2.719 137 V HA 0.072 4.192 4.120 -0.000 0.000 0.252 137 V C 0.056 176.198 176.094 0.080 0.000 1.065 137 V CA 1.660 63.965 62.300 0.008 0.000 1.086 137 V CB -0.680 31.171 31.823 0.047 0.000 0.700 137 V HN 0.782 nan 8.190 nan 0.000 0.467 138 Y N -0.346 119.857 120.300 -0.163 0.000 2.457 138 Y HA 0.629 5.179 4.550 0.000 0.000 0.343 138 Y C -0.738 175.095 175.900 -0.111 0.000 0.994 138 Y CA -1.838 56.197 58.100 -0.109 0.000 1.031 138 Y CB 1.612 40.013 38.460 -0.099 0.000 1.246 138 Y HN 0.016 nan 8.280 nan 0.000 0.449 139 I N 5.389 125.508 120.570 -0.751 0.000 2.389 139 I HA 0.313 4.483 4.170 -0.000 0.000 0.288 139 I C 0.036 175.621 176.117 -0.887 0.000 0.999 139 I CA -0.934 60.003 61.300 -0.606 0.000 1.129 139 I CB 2.003 39.811 38.000 -0.319 0.000 1.288 139 I HN 0.733 nan 8.210 nan 0.000 0.444 140 T N 2.015 116.245 114.554 -0.541 0.000 2.900 140 T HA 0.097 4.447 4.350 -0.000 0.000 0.307 140 T C 0.814 175.397 174.700 -0.196 0.000 1.065 140 T CA -0.485 61.431 62.100 -0.306 0.000 1.105 140 T CB 1.255 70.087 68.868 -0.061 0.000 0.979 140 T HN 0.506 nan 8.240 nan 0.000 0.544 141 Q N 0.780 120.524 119.800 -0.093 0.000 2.245 141 Q HA 0.090 4.430 4.340 -0.000 0.000 0.201 141 Q C 0.851 176.828 176.000 -0.039 0.000 0.955 141 Q CA 0.897 56.667 55.803 -0.055 0.000 0.870 141 Q CB 0.009 28.737 28.738 -0.016 0.000 0.945 141 Q HN 0.644 nan 8.270 nan 0.000 0.461 142 R N 1.428 121.913 120.500 -0.025 0.000 2.490 142 R HA 0.156 4.496 4.340 -0.000 0.000 0.278 142 R C 0.832 177.112 176.300 -0.032 0.000 1.069 142 R CA -0.295 55.791 56.100 -0.023 0.000 1.080 142 R CB 0.430 30.722 30.300 -0.013 0.000 1.030 142 R HN 0.069 nan 8.270 nan 0.000 0.491 143 N N 0.717 119.399 118.700 -0.030 0.000 2.446 143 N HA 0.006 4.746 4.740 -0.000 0.000 0.179 143 N C 0.346 175.841 175.510 -0.025 0.000 1.054 143 N CA 0.837 53.870 53.050 -0.029 0.000 0.905 143 N CB 0.321 38.794 38.487 -0.023 0.000 0.973 143 N HN 0.869 nan 8.380 nan 0.000 0.448 144 G N -1.188 107.595 108.800 -0.028 0.000 3.209 144 G HA2 0.221 4.181 3.960 -0.000 0.000 0.686 144 G HA3 0.221 4.181 3.960 -0.000 0.000 0.686 144 G C 0.593 175.474 174.900 -0.032 0.000 1.065 144 G CA -0.165 44.918 45.100 -0.028 0.000 0.812 144 G HN 0.502 nan 8.290 nan 0.000 0.573 145 G N 0.832 109.599 108.800 -0.055 0.000 2.184 145 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.264 145 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.264 145 G C 0.835 175.688 174.900 -0.078 0.000 0.975 145 G CA 1.368 46.426 45.100 -0.070 0.000 0.642 145 G HN 1.197 nan 8.290 nan 0.000 0.536 146 E N -0.549 119.612 120.200 -0.065 0.000 2.460 146 E HA 0.411 4.761 4.350 -0.000 0.000 0.200 146 E C 1.563 178.123 176.600 -0.067 0.000 1.011 146 E CA 0.415 56.782 56.400 -0.056 0.000 0.912 146 E CB 0.415 30.094 29.700 -0.035 0.000 0.953 146 E HN 1.349 nan 8.360 nan 0.000 0.494 147 G N 0.916 109.665 108.800 -0.084 0.000 2.189 147 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.113 147 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.113 147 G C 0.726 175.603 174.900 -0.038 0.000 1.038 147 G CA -0.008 45.044 45.100 -0.080 0.000 0.704 147 G HN 0.269 nan 8.290 nan 0.000 0.490 148 A N -0.504 122.298 122.820 -0.030 0.000 2.015 148 A HA 0.298 4.618 4.320 -0.000 0.000 0.219 148 A C 2.272 179.876 177.584 0.034 0.000 1.163 148 A CA 2.044 54.086 52.037 0.008 0.000 0.646 148 A CB -0.087 18.913 19.000 0.000 0.000 0.806 148 A HN 1.263 nan 8.150 nan 0.000 0.448 149 L N -0.623 120.606 121.223 0.010 0.000 2.156 149 L HA 0.026 4.366 4.340 -0.000 0.000 0.208 149 L C 2.290 179.181 176.870 0.036 0.000 1.095 149 L CA 1.894 56.751 54.840 0.029 0.000 0.770 149 L CB -0.544 41.524 42.059 0.015 0.000 0.914 149 L HN 0.353 nan 8.230 nan 0.000 0.439 150 R N 0.243 120.752 120.500 0.014 0.000 2.081 150 R HA -0.206 4.134 4.340 -0.000 0.000 0.235 150 R C 2.253 178.579 176.300 0.044 0.000 1.131 150 R CA 1.994 58.106 56.100 0.020 0.000 0.960 150 R CB -0.522 29.778 30.300 0.001 0.000 0.856 150 R HN 0.608 nan 8.270 nan 0.000 0.436 151 E N -0.699 119.536 120.200 0.059 0.000 2.077 151 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 151 E C 1.704 178.377 176.600 0.121 0.000 0.989 151 E CA 1.634 58.091 56.400 0.094 0.000 0.800 151 E CB 0.068 29.840 29.700 0.121 0.000 0.746 151 E HN 0.219 nan 8.360 nan 0.000 0.452 152 V N 1.246 121.247 119.914 0.146 0.000 2.307 152 V HA -0.247 3.873 4.120 -0.000 0.000 0.245 152 V C 2.487 178.653 176.094 0.120 0.000 1.045 152 V CA 1.703 64.110 62.300 0.177 0.000 1.024 152 V CB -0.844 31.111 31.823 0.221 0.000 0.651 152 V HN 0.442 nan 8.190 nan 0.000 0.449 153 A N 1.021 123.894 122.820 0.088 0.000 1.917 153 A HA -0.299 4.021 4.320 -0.000 0.000 0.219 153 A C 2.240 179.867 177.584 0.072 0.000 1.182 153 A CA 2.248 54.321 52.037 0.061 0.000 0.633 153 A CB -0.528 18.495 19.000 0.039 0.000 0.819 153 A HN 0.810 nan 8.150 nan 0.000 0.448 154 E N -0.705 119.540 120.200 0.075 0.000 2.216 154 E HA -0.068 4.282 4.350 -0.000 0.000 0.192 154 E C 1.876 178.555 176.600 0.132 0.000 0.988 154 E CA 0.912 57.378 56.400 0.110 0.000 0.834 154 E CB -0.396 29.353 29.700 0.081 0.000 0.772 154 E HN 0.422 nan 8.360 nan 0.000 0.479 155 L N 1.400 122.654 121.223 0.052 0.000 2.017 155 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 155 L C 2.319 179.203 176.870 0.022 0.000 1.073 155 L CA 1.537 56.370 54.840 -0.012 0.000 0.745 155 L CB -0.216 41.726 42.059 -0.196 0.000 0.894 155 L HN 0.160 nan 8.230 nan 0.000 0.432 156 I N -1.253 119.309 120.570 -0.014 0.000 2.127 156 I HA -0.364 3.806 4.170 -0.000 0.000 0.241 156 I C 2.535 178.655 176.117 0.006 0.000 1.075 156 I CA 1.646 62.898 61.300 -0.080 0.000 1.334 156 I CB -0.525 37.408 38.000 -0.111 0.000 1.040 156 I HN 0.418 nan 8.210 nan 0.000 0.405 157 H N 0.666 119.728 119.070 -0.013 0.000 2.319 157 H HA -0.296 4.260 4.556 -0.000 0.000 0.297 157 H C 2.010 177.350 175.328 0.019 0.000 1.097 157 H CA 2.184 58.233 56.048 0.001 0.000 1.285 157 H CB -0.427 29.348 29.762 0.021 0.000 1.368 157 H HN 0.322 nan 8.280 nan 0.000 0.495 158 F N -0.058 119.831 119.950 -0.101 0.000 2.095 158 F HA -0.148 4.379 4.527 -0.000 0.000 0.298 158 F C 1.804 177.509 175.800 -0.159 0.000 1.104 158 F CA 1.034 58.947 58.000 -0.145 0.000 1.232 158 F CB -0.302 38.665 39.000 -0.055 0.000 0.987 158 F HN 0.188 nan 8.300 nan 0.000 0.475 159 L N 0.250 121.495 121.223 0.038 0.000 2.551 159 L HA -0.050 4.290 4.340 -0.000 0.000 0.228 159 L C 1.953 178.732 176.870 -0.152 0.000 1.153 159 L CA 1.332 56.153 54.840 -0.032 0.000 0.851 159 L CB -0.912 41.157 42.059 0.015 0.000 0.959 159 L HN 0.131 nan 8.230 nan 0.000 0.451 160 K N -1.605 118.674 120.400 -0.202 0.000 2.262 160 K HA 0.129 4.449 4.320 -0.000 0.000 0.200 160 K C 0.617 177.066 176.600 -0.251 0.000 1.058 160 K CA 0.154 56.324 56.287 -0.194 0.000 0.974 160 K CB 0.570 32.979 32.500 -0.151 0.000 0.910 160 K HN 0.183 nan 8.250 nan 0.000 0.484 161 N N 0.000 118.468 118.700 -0.387 0.000 1.763 161 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 161 N CA 0.000 52.817 53.050 -0.389 0.000 0.885 161 N CB 0.000 38.328 38.487 -0.264 0.000 1.341 161 N HN 0.000 nan 8.380 nan 0.000 0.667