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 3bt8_1_A DATA FIRST_RESID 22 DATA SEQUENCE EPEVTAKVYF DVMIDSEPLG RITIGLFGKD APLTTENFRQ LCTGEHGFGY DATA SEQUENCE KDSIFHRVIQ NFMIQGGDFT NFDGTGGKSI YGEKFADENL NVKHFVGALS DATA SEQUENCE MANAGPNTNG SQFFITTAPT PWLDGAHVVF GKVLDGMDVV LRIEKTKTNS DATA SEQUENCE HDRPVKPVKI VASGEL 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 22 E HA 0.000 nan 4.350 nan 0.000 0.291 22 E C 0.000 176.328 176.600 -0.454 0.000 1.382 22 E CA 0.000 56.133 56.400 -0.444 0.000 0.976 22 E CB 0.000 29.410 29.700 -0.484 0.000 0.812 23 P HA 0.266 nan 4.420 nan 0.000 0.272 23 P C -0.287 176.724 177.300 -0.481 0.000 1.248 23 P CA -0.380 62.295 63.100 -0.707 0.000 0.799 23 P CB 0.493 31.524 31.700 -1.115 0.000 0.997 24 E N 0.133 120.198 120.200 -0.225 0.000 2.366 24 E HA 0.120 4.469 4.350 -0.002 0.000 0.266 24 E C -0.880 175.784 176.600 0.107 0.000 1.015 24 E CA -0.329 56.040 56.400 -0.051 0.000 0.906 24 E CB 0.397 30.084 29.700 -0.021 0.000 0.979 24 E HN 0.057 nan 8.360 nan 0.000 0.443 25 V N 4.667 124.666 119.914 0.142 0.000 2.461 25 V HA 0.057 4.176 4.120 -0.002 0.000 0.275 25 V C 1.218 177.381 176.094 0.115 0.000 1.047 25 V CA 0.555 62.978 62.300 0.206 0.000 0.955 25 V CB 1.292 33.202 31.823 0.146 0.000 0.988 25 V HN 0.960 nan 8.190 nan 0.000 0.471 26 T N 1.251 115.872 114.554 0.112 0.000 2.975 26 T HA 0.607 4.956 4.350 -0.002 0.000 0.257 26 T C 0.250 174.980 174.700 0.050 0.000 1.003 26 T CA 0.466 62.609 62.100 0.071 0.000 0.932 26 T CB 0.582 69.495 68.868 0.076 0.000 1.087 26 T HN 0.934 nan 8.240 nan 0.000 0.512 27 A N 0.697 123.544 122.820 0.045 0.000 2.594 27 A HA 0.758 5.077 4.320 -0.002 0.000 0.295 27 A C -1.596 175.995 177.584 0.011 0.000 1.071 27 A CA -1.060 50.993 52.037 0.027 0.000 0.685 27 A CB 1.564 20.582 19.000 0.030 0.000 1.285 27 A HN 0.253 nan 8.150 nan 0.000 0.405 28 K N 0.354 120.758 120.400 0.007 0.000 2.371 28 K HA 0.720 5.039 4.320 -0.002 0.000 0.251 28 K C -0.823 175.774 176.600 -0.004 0.000 0.934 28 K CA -0.744 55.542 56.287 -0.001 0.000 0.798 28 K CB 2.507 35.016 32.500 0.015 0.000 1.204 28 K HN 0.985 nan 8.250 nan 0.000 0.427 29 V N -1.066 118.826 119.914 -0.038 0.000 3.160 29 V HA 0.724 4.843 4.120 -0.002 0.000 0.310 29 V C -1.534 174.488 176.094 -0.121 0.000 1.181 29 V CA -0.927 61.301 62.300 -0.121 0.000 1.047 29 V CB 1.380 33.080 31.823 -0.205 0.000 1.068 29 V HN 0.864 nan 8.190 nan 0.000 0.441 30 Y N -0.640 119.525 120.300 -0.225 0.000 2.644 30 Y HA 0.926 5.475 4.550 -0.001 0.000 0.338 30 Y C -1.963 173.823 175.900 -0.189 0.000 1.119 30 Y CA -2.092 55.889 58.100 -0.199 0.000 1.060 30 Y CB 1.817 40.247 38.460 -0.050 0.000 1.294 30 Y HN 0.555 nan 8.280 nan 0.000 0.472 31 F N 1.188 121.318 119.950 0.299 0.000 2.539 31 F HA 0.393 4.919 4.527 -0.001 0.000 0.318 31 F C -0.990 174.989 175.800 0.299 0.000 1.135 31 F CA -1.528 56.613 58.000 0.235 0.000 0.915 31 F CB 1.938 41.069 39.000 0.219 0.000 1.176 31 F HN 0.510 nan 8.300 nan 0.000 0.440 32 D N 3.136 123.828 120.400 0.487 0.000 2.373 32 D HA 0.438 5.077 4.640 -0.002 0.000 0.227 32 D C -0.525 175.923 176.300 0.248 0.000 1.091 32 D CA 0.088 54.274 54.000 0.310 0.000 0.840 32 D CB 2.014 42.968 40.800 0.257 0.000 1.060 32 D HN 0.097 nan 8.370 nan 0.000 0.502 33 V N 3.690 123.734 119.914 0.216 0.000 2.630 33 V HA 0.638 4.757 4.120 -0.002 0.000 0.305 33 V C 0.315 176.485 176.094 0.127 0.000 1.046 33 V CA -0.704 61.706 62.300 0.184 0.000 0.934 33 V CB 1.642 33.578 31.823 0.189 0.000 1.003 33 V HN 0.514 nan 8.190 nan 0.000 0.451 34 M N 3.683 123.353 119.600 0.117 0.000 2.296 34 M HA 0.568 5.047 4.480 -0.002 0.000 0.268 34 M C -1.368 174.982 176.300 0.084 0.000 1.048 34 M CA -0.377 54.975 55.300 0.087 0.000 0.966 34 M CB 1.519 34.166 32.600 0.079 0.000 1.912 34 M HN 0.347 nan 8.290 nan 0.000 0.484 35 I N 3.049 123.659 120.570 0.067 0.000 2.546 35 I HA 0.133 4.302 4.170 -0.002 0.000 0.275 35 I C -0.457 175.693 176.117 0.056 0.000 1.032 35 I CA 0.526 61.864 61.300 0.064 0.000 2.040 35 I CB -1.066 36.962 38.000 0.047 0.000 1.464 35 I HN 0.845 nan 8.210 nan 0.000 0.865 36 D N 2.257 122.692 120.400 0.060 0.000 4.874 36 D HA -0.194 4.445 4.640 -0.002 0.000 0.228 36 D C 0.853 177.178 176.300 0.041 0.000 1.423 36 D CA 1.047 55.076 54.000 0.049 0.000 1.130 36 D CB -0.229 40.597 40.800 0.044 0.000 0.564 36 D HN 0.684 nan 8.370 nan 0.000 0.272 37 S N 1.710 117.434 115.700 0.040 0.000 3.143 37 S HA -0.350 4.119 4.470 -0.002 0.000 0.291 37 S C 0.157 174.777 174.600 0.033 0.000 1.294 37 S CA 2.268 60.488 58.200 0.033 0.000 1.115 37 S CB -0.879 62.338 63.200 0.027 0.000 1.318 37 S HN 0.755 nan 8.310 nan 0.000 0.685 38 E N 1.395 121.618 120.200 0.037 0.000 2.274 38 E HA 0.460 4.809 4.350 -0.002 0.000 0.269 38 E C -3.044 173.581 176.600 0.042 0.000 0.891 38 E CA -2.344 54.077 56.400 0.035 0.000 0.784 38 E CB 1.973 31.691 29.700 0.031 0.000 1.225 38 E HN 0.317 nan 8.360 nan 0.000 0.412 39 P HA 0.108 nan 4.420 nan 0.000 0.282 39 P C 0.053 177.380 177.300 0.044 0.000 1.262 39 P CA -0.355 62.773 63.100 0.048 0.000 0.773 39 P CB 1.492 33.218 31.700 0.043 0.000 0.879 40 L N 2.947 124.202 121.223 0.053 0.000 2.253 40 L HA 0.412 4.751 4.340 -0.002 0.000 0.205 40 L C 1.460 178.358 176.870 0.048 0.000 1.078 40 L CA 1.803 56.669 54.840 0.045 0.000 0.805 40 L CB -0.869 41.217 42.059 0.044 0.000 0.963 40 L HN 0.813 nan 8.230 nan 0.000 0.459 41 G N -0.968 107.871 108.800 0.065 0.000 2.325 41 G HA2 0.062 4.021 3.960 -0.002 0.000 0.285 41 G HA3 0.062 4.021 3.960 -0.002 0.000 0.285 41 G C -1.212 173.746 174.900 0.097 0.000 1.303 41 G CA -0.640 44.498 45.100 0.064 0.000 0.970 41 G HN 0.107 nan 8.290 nan 0.000 0.490 42 R N -0.427 120.123 120.500 0.084 0.000 2.589 42 R HA 0.754 5.093 4.340 -0.002 0.000 0.293 42 R C -0.718 175.659 176.300 0.128 0.000 0.963 42 R CA -0.873 55.300 56.100 0.121 0.000 0.905 42 R CB 0.991 31.321 30.300 0.049 0.000 1.144 42 R HN 0.476 nan 8.270 nan 0.000 0.459 43 I N 3.435 124.125 120.570 0.199 0.000 2.362 43 I HA 0.243 4.412 4.170 -0.002 0.000 0.289 43 I C -0.398 175.793 176.117 0.124 0.000 0.994 43 I CA -0.672 60.727 61.300 0.166 0.000 1.158 43 I CB 2.203 40.356 38.000 0.256 0.000 1.315 43 I HN 0.578 nan 8.210 nan 0.000 0.451 44 T N 7.202 121.796 114.554 0.067 0.000 2.795 44 T HA 0.634 4.983 4.350 -0.002 0.000 0.282 44 T C -0.131 174.557 174.700 -0.019 0.000 0.980 44 T CA -0.287 61.836 62.100 0.038 0.000 1.012 44 T CB 1.169 70.057 68.868 0.033 0.000 0.936 44 T HN 0.280 nan 8.240 nan 0.000 0.457 45 I N 1.890 122.419 120.570 -0.069 0.000 2.509 45 I HA 0.563 4.732 4.170 -0.002 0.000 0.293 45 I C 0.636 176.676 176.117 -0.128 0.000 1.020 45 I CA -1.001 60.220 61.300 -0.131 0.000 1.088 45 I CB 2.078 39.954 38.000 -0.206 0.000 1.267 45 I HN 0.697 nan 8.210 nan 0.000 0.430 46 G N 6.443 115.148 108.800 -0.157 0.000 2.343 46 G HA2 0.701 4.660 3.960 -0.002 0.000 0.319 46 G HA3 0.701 4.660 3.960 -0.002 0.000 0.319 46 G C -0.766 173.964 174.900 -0.284 0.000 1.126 46 G CA -0.488 44.537 45.100 -0.124 0.000 0.889 46 G HN 0.409 nan 8.290 nan 0.000 0.457 47 L N 1.164 122.281 121.223 -0.177 0.000 2.334 47 L HA 0.444 4.783 4.340 -0.002 0.000 0.275 47 L C -0.275 176.588 176.870 -0.011 0.000 1.036 47 L CA -0.770 53.933 54.840 -0.228 0.000 0.807 47 L CB 1.867 43.908 42.059 -0.030 0.000 1.231 47 L HN 0.504 nan 8.230 nan 0.000 0.438 48 F N 1.043 121.018 119.950 0.042 0.000 2.509 48 F HA 0.169 4.694 4.527 -0.002 0.000 0.344 48 F C 1.601 177.442 175.800 0.067 0.000 1.197 48 F CA -0.710 57.318 58.000 0.047 0.000 1.294 48 F CB 0.481 39.511 39.000 0.049 0.000 1.643 48 F HN 0.766 nan 8.300 nan 0.000 0.596 49 G N 1.230 110.160 108.800 0.216 0.000 2.462 49 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.220 49 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.220 49 G C 1.611 176.583 174.900 0.119 0.000 1.121 49 G CA 0.480 45.667 45.100 0.144 0.000 0.758 49 G HN 0.416 nan 8.290 nan 0.000 0.559 50 K N -0.061 120.408 120.400 0.114 0.000 2.262 50 K HA 0.073 4.392 4.320 -0.002 0.000 0.200 50 K C 1.502 178.147 176.600 0.075 0.000 1.049 50 K CA 0.995 57.326 56.287 0.074 0.000 0.979 50 K CB 0.183 32.711 32.500 0.045 0.000 0.773 50 K HN 0.180 nan 8.250 nan 0.000 0.474 51 D N 0.354 120.819 120.400 0.108 0.000 2.271 51 D HA 0.032 4.670 4.640 -0.002 0.000 0.206 51 D C 0.020 176.398 176.300 0.131 0.000 0.967 51 D CA 0.503 54.564 54.000 0.102 0.000 0.867 51 D CB 0.578 41.437 40.800 0.097 0.000 0.960 51 D HN 0.141 nan 8.370 nan 0.000 0.509 52 A N 0.156 123.075 122.820 0.166 0.000 3.307 52 A HA 0.370 4.689 4.320 -0.002 0.000 0.289 52 A C -2.121 175.545 177.584 0.136 0.000 1.138 52 A CA -0.910 51.219 52.037 0.155 0.000 0.860 52 A CB 0.624 19.745 19.000 0.203 0.000 1.318 52 A HN -0.153 nan 8.150 nan 0.000 0.551 53 P HA -0.186 nan 4.420 nan 0.000 0.214 53 P C 1.647 178.994 177.300 0.079 0.000 1.163 53 P CA 1.032 64.180 63.100 0.081 0.000 0.889 53 P CB 0.150 31.882 31.700 0.054 0.000 0.790 54 L N -1.517 119.739 121.223 0.054 0.000 2.046 54 L HA -0.148 4.191 4.340 -0.002 0.000 0.208 54 L C 2.336 179.261 176.870 0.091 0.000 1.077 54 L CA 1.872 56.727 54.840 0.025 0.000 0.747 54 L CB -1.599 40.368 42.059 -0.153 0.000 0.896 54 L HN 0.047 nan 8.230 nan 0.000 0.432 55 T N -1.178 113.455 114.554 0.131 0.000 2.777 55 T HA -0.160 4.188 4.350 -0.002 0.000 0.266 55 T C 1.948 176.631 174.700 -0.030 0.000 1.040 55 T CA 1.873 64.038 62.100 0.108 0.000 1.141 55 T CB -0.383 68.505 68.868 0.033 0.000 0.868 55 T HN 0.561 nan 8.240 nan 0.000 0.444 56 T N 0.739 115.332 114.554 0.066 0.000 2.821 56 T HA -0.037 4.312 4.350 -0.002 0.000 0.267 56 T C 1.815 176.599 174.700 0.140 0.000 1.046 56 T CA 0.784 62.971 62.100 0.144 0.000 1.139 56 T CB -0.192 68.774 68.868 0.164 0.000 0.871 56 T HN 0.133 nan 8.240 nan 0.000 0.454 57 E N 1.511 121.768 120.200 0.095 0.000 2.106 57 E HA -0.072 4.277 4.350 -0.002 0.000 0.192 57 E C 2.171 178.765 176.600 -0.009 0.000 0.984 57 E CA 1.042 57.475 56.400 0.054 0.000 0.806 57 E CB -0.551 29.189 29.700 0.066 0.000 0.750 57 E HN 0.658 nan 8.360 nan 0.000 0.458 58 N N 0.135 118.814 118.700 -0.036 0.000 2.084 58 N HA -0.179 4.560 4.740 -0.002 0.000 0.190 58 N C 1.687 177.187 175.510 -0.016 0.000 1.030 58 N CA 1.082 54.031 53.050 -0.169 0.000 0.849 58 N CB -0.349 38.010 38.487 -0.213 0.000 1.012 58 N HN 0.047 nan 8.380 nan 0.000 0.423 59 F N 1.314 121.239 119.950 -0.042 0.000 2.113 59 F HA 0.032 4.558 4.527 -0.002 0.000 0.297 59 F C 2.597 178.412 175.800 0.025 0.000 1.103 59 F CA 1.294 59.338 58.000 0.074 0.000 1.248 59 F CB -0.410 38.667 39.000 0.130 0.000 0.999 59 F HN -0.003 nan 8.300 nan 0.000 0.475 60 R N 0.123 120.701 120.500 0.130 0.000 2.096 60 R HA -0.229 4.110 4.340 -0.002 0.000 0.240 60 R C 2.212 178.418 176.300 -0.157 0.000 1.139 60 R CA 2.235 58.327 56.100 -0.013 0.000 0.952 60 R CB -0.393 29.917 30.300 0.016 0.000 0.854 60 R HN 0.425 nan 8.270 nan 0.000 0.436 61 Q N -0.156 119.541 119.800 -0.170 0.000 2.230 61 Q HA -0.050 4.288 4.340 -0.002 0.000 0.202 61 Q C 2.083 177.868 176.000 -0.359 0.000 0.963 61 Q CA 0.848 56.498 55.803 -0.254 0.000 0.866 61 Q CB 0.159 28.780 28.738 -0.196 0.000 0.931 61 Q HN 0.411 nan 8.270 nan 0.000 0.452 62 L N -0.763 120.215 121.223 -0.408 0.000 2.240 62 L HA -0.133 4.205 4.340 -0.002 0.000 0.211 62 L C 2.170 178.685 176.870 -0.592 0.000 1.106 62 L CA 0.293 54.749 54.840 -0.640 0.000 0.793 62 L CB -0.175 41.341 42.059 -0.905 0.000 0.927 62 L HN 0.363 nan 8.230 nan 0.000 0.446 63 C N -0.372 118.685 119.300 -0.404 0.000 2.466 63 C HA -0.117 4.342 4.460 -0.002 0.000 0.278 63 C C 3.023 177.858 174.990 -0.258 0.000 1.288 63 C CA 1.513 60.385 59.018 -0.243 0.000 1.722 63 C CB -0.665 26.879 27.740 -0.326 0.000 2.017 63 C HN 0.636 nan 8.230 nan 0.000 0.488 64 T N -2.077 112.309 114.554 -0.281 0.000 3.055 64 T HA 0.189 4.538 4.350 -0.002 0.000 0.265 64 T C 1.549 176.089 174.700 -0.267 0.000 1.111 64 T CA 1.353 63.303 62.100 -0.250 0.000 1.118 64 T CB -0.434 68.295 68.868 -0.232 0.000 0.909 64 T HN 0.952 nan 8.240 nan 0.000 0.501 65 G N 2.719 111.313 108.800 -0.343 0.000 2.225 65 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.267 65 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.267 65 G C 0.405 175.070 174.900 -0.392 0.000 1.024 65 G CA 0.469 45.342 45.100 -0.378 0.000 0.784 65 G HN 0.845 nan 8.290 nan 0.000 0.507 66 E N -0.783 119.140 120.200 -0.461 0.000 2.520 66 E HA -0.028 4.321 4.350 -0.002 0.000 0.201 66 E C 1.086 177.300 176.600 -0.643 0.000 1.122 66 E CA 0.716 56.818 56.400 -0.497 0.000 0.896 66 E CB -0.108 29.285 29.700 -0.511 0.000 0.891 66 E HN 0.616 nan 8.360 nan 0.000 0.533 67 H N -0.773 118.028 119.070 -0.449 0.000 3.058 67 H HA 0.229 4.784 4.556 -0.002 0.000 0.266 67 H C 1.236 176.337 175.328 -0.379 0.000 1.135 67 H CA 0.398 56.158 56.048 -0.480 0.000 1.174 67 H CB 1.637 30.903 29.762 -0.827 0.000 1.581 67 H HN 0.397 nan 8.280 nan 0.000 0.553 68 G N 1.345 110.003 108.800 -0.237 0.000 2.175 68 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.244 68 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.244 68 G C -0.028 174.874 174.900 0.004 0.000 0.982 68 G CA 0.350 45.407 45.100 -0.073 0.000 0.641 68 G HN 0.399 nan 8.290 nan 0.000 0.527 69 F N -2.009 117.827 119.950 -0.189 0.000 2.654 69 F HA 0.835 5.361 4.527 -0.001 0.000 0.308 69 F C 0.285 175.716 175.800 -0.615 0.000 1.108 69 F CA -0.561 57.223 58.000 -0.361 0.000 0.957 69 F CB 1.115 39.930 39.000 -0.308 0.000 1.309 69 F HN 1.137 nan 8.300 nan 0.000 0.446 70 G N 0.881 109.236 108.800 -0.742 0.000 2.360 70 G HA2 0.098 4.057 3.960 -0.002 0.000 0.276 70 G HA3 0.098 4.057 3.960 -0.002 0.000 0.276 70 G C -0.986 173.498 174.900 -0.694 0.000 1.256 70 G CA -0.457 44.074 45.100 -0.950 0.000 0.890 70 G HN 0.754 nan 8.290 nan 0.000 0.486 71 Y N 0.766 120.930 120.300 -0.226 0.000 2.457 71 Y HA 0.190 4.739 4.550 -0.002 0.000 0.292 71 Y C 1.918 177.768 175.900 -0.083 0.000 1.125 71 Y CA 0.766 58.819 58.100 -0.078 0.000 1.254 71 Y CB 0.287 38.725 38.460 -0.036 0.000 1.012 71 Y HN 0.204 nan 8.280 nan 0.000 0.555 72 K N 1.910 122.340 120.400 0.049 0.000 2.466 72 K HA -0.167 4.151 4.320 -0.002 0.000 0.278 72 K C -0.367 176.281 176.600 0.080 0.000 1.048 72 K CA 0.757 57.075 56.287 0.051 0.000 1.088 72 K CB 0.040 32.544 32.500 0.007 0.000 0.884 72 K HN 0.312 nan 8.250 nan 0.000 0.478 73 D N 1.054 121.515 120.400 0.101 0.000 3.077 73 D HA -0.157 4.482 4.640 -0.002 0.000 0.212 73 D C -0.156 176.291 176.300 0.245 0.000 1.125 73 D CA 1.521 55.614 54.000 0.154 0.000 0.970 73 D CB -1.311 39.584 40.800 0.158 0.000 1.110 73 D HN 0.667 nan 8.370 nan 0.000 0.419 74 S N -0.279 115.504 115.700 0.139 0.000 2.686 74 S HA 0.763 5.232 4.470 -0.002 0.000 0.270 74 S C 0.627 175.237 174.600 0.017 0.000 1.194 74 S CA -0.737 57.493 58.200 0.049 0.000 0.990 74 S CB 2.260 65.449 63.200 -0.018 0.000 1.029 74 S HN 0.422 nan 8.310 nan 0.000 0.560 75 I N -3.664 116.874 120.570 -0.052 0.000 3.145 75 I HA 0.653 4.822 4.170 -0.002 0.000 0.313 75 I C -1.486 174.520 176.117 -0.184 0.000 1.122 75 I CA -1.503 59.796 61.300 -0.002 0.000 0.987 75 I CB 1.493 39.621 38.000 0.213 0.000 1.236 75 I HN 0.488 nan 8.210 nan 0.000 0.453 76 F N 3.224 123.160 119.950 -0.024 0.000 2.351 76 F HA 0.302 4.828 4.527 -0.002 0.000 0.362 76 F C 1.721 177.464 175.800 -0.095 0.000 1.131 76 F CA -0.369 57.551 58.000 -0.133 0.000 1.187 76 F CB 0.095 39.025 39.000 -0.117 0.000 1.434 76 F HN 0.517 nan 8.300 nan 0.000 0.553 77 H N 0.879 119.978 119.070 0.047 0.000 2.524 77 H HA 0.093 4.648 4.556 -0.002 0.000 0.282 77 H C 0.551 175.914 175.328 0.058 0.000 1.016 77 H CA 0.309 56.388 56.048 0.052 0.000 1.270 77 H CB 0.251 30.018 29.762 0.007 0.000 1.394 77 H HN 0.366 nan 8.280 nan 0.000 0.568 78 R N 0.778 121.093 120.500 -0.308 0.000 2.575 78 R HA 0.486 4.824 4.340 -0.002 0.000 0.293 78 R C -1.911 174.343 176.300 -0.076 0.000 0.983 78 R CA -0.683 55.342 56.100 -0.126 0.000 0.887 78 R CB 2.067 32.265 30.300 -0.169 0.000 1.184 78 R HN 0.024 nan 8.270 nan 0.000 0.445 79 V N 6.615 126.525 119.914 -0.006 0.000 2.524 79 V HA 0.459 4.578 4.120 -0.002 0.000 0.297 79 V C -0.577 175.539 176.094 0.036 0.000 1.035 79 V CA -0.542 61.757 62.300 -0.002 0.000 0.867 79 V CB 1.783 33.604 31.823 -0.004 0.000 1.004 79 V HN 0.710 nan 8.190 nan 0.000 0.426 80 I N 4.225 124.831 120.570 0.061 0.000 2.428 80 I HA 0.364 4.533 4.170 -0.002 0.000 0.279 80 I C 0.917 177.115 176.117 0.135 0.000 1.040 80 I CA -0.417 60.960 61.300 0.129 0.000 1.171 80 I CB 1.525 39.687 38.000 0.271 0.000 1.312 80 I HN 0.804 nan 8.210 nan 0.000 0.470 81 Q N 5.548 125.399 119.800 0.085 0.000 2.557 81 Q HA -0.095 4.244 4.340 -0.002 0.000 0.316 81 Q C 0.769 176.833 176.000 0.107 0.000 1.130 81 Q CA 0.712 56.559 55.803 0.074 0.000 1.065 81 Q CB -0.582 28.185 28.738 0.047 0.000 1.014 81 Q HN 0.796 nan 8.270 nan 0.000 0.397 82 N N -0.231 118.539 118.700 0.117 0.000 2.937 82 N HA -0.161 4.578 4.740 -0.002 0.000 0.248 82 N C -0.135 175.534 175.510 0.265 0.000 1.069 82 N CA 1.380 54.518 53.050 0.147 0.000 0.822 82 N CB -1.488 37.068 38.487 0.113 0.000 1.122 82 N HN 0.787 nan 8.380 nan 0.000 0.554 83 F N 0.446 120.436 119.950 0.066 0.000 2.102 83 F HA 0.494 5.020 4.527 -0.002 0.000 0.254 83 F C 0.061 175.905 175.800 0.074 0.000 0.975 83 F CA 1.321 59.379 58.000 0.096 0.000 1.176 83 F CB 0.213 39.272 39.000 0.099 0.000 1.358 83 F HN -0.000 nan 8.300 nan 0.000 0.728 84 M N 0.959 120.489 119.600 -0.117 0.000 3.015 84 M HA 0.415 4.894 4.480 -0.002 0.000 0.272 84 M C -1.841 174.393 176.300 -0.111 0.000 1.085 84 M CA -1.029 54.145 55.300 -0.210 0.000 0.795 84 M CB 1.656 33.979 32.600 -0.462 0.000 1.632 84 M HN 0.180 nan 8.290 nan 0.000 0.535 85 I N -1.474 119.060 120.570 -0.060 0.000 2.646 85 I HA 0.871 5.040 4.170 -0.002 0.000 0.299 85 I C -1.239 174.889 176.117 0.019 0.000 1.036 85 I CA -0.607 60.663 61.300 -0.050 0.000 1.074 85 I CB 2.209 40.124 38.000 -0.143 0.000 1.258 85 I HN 0.947 nan 8.210 nan 0.000 0.430 86 Q N 2.942 122.710 119.800 -0.052 0.000 2.413 86 Q HA 0.823 5.162 4.340 -0.002 0.000 0.276 86 Q C -0.815 174.931 176.000 -0.424 0.000 1.099 86 Q CA -0.732 54.935 55.803 -0.227 0.000 0.814 86 Q CB 2.668 31.202 28.738 -0.340 0.000 1.379 86 Q HN 1.096 nan 8.270 nan 0.000 0.436 87 G N -0.872 107.462 108.800 -0.777 0.000 2.570 87 G HA2 0.508 4.467 3.960 -0.002 0.000 0.310 87 G HA3 0.508 4.467 3.960 -0.002 0.000 0.310 87 G C 0.005 174.463 174.900 -0.736 0.000 1.266 87 G CA 0.057 44.652 45.100 -0.842 0.000 0.825 87 G HN 1.177 nan 8.290 nan 0.000 0.483 88 G N -0.714 107.857 108.800 -0.381 0.000 2.175 88 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.244 88 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.244 88 G C 0.138 175.109 174.900 0.118 0.000 0.982 88 G CA 0.809 46.049 45.100 0.233 0.000 0.641 88 G HN 0.964 nan 8.290 nan 0.000 0.527 89 D N 0.866 121.182 120.400 -0.141 0.000 2.522 89 D HA 0.431 5.070 4.640 -0.002 0.000 0.218 89 D C 1.449 177.379 176.300 -0.616 0.000 1.149 89 D CA -0.951 52.818 54.000 -0.385 0.000 0.981 89 D CB -0.773 39.790 40.800 -0.395 0.000 1.041 89 D HN 0.333 nan 8.370 nan 0.000 0.518 90 F N 0.601 120.346 119.950 -0.343 0.000 2.773 90 F HA 0.162 4.688 4.527 -0.002 0.000 0.304 90 F C 1.655 177.308 175.800 -0.246 0.000 1.129 90 F CA 0.180 57.891 58.000 -0.481 0.000 1.378 90 F CB -0.576 38.340 39.000 -0.140 0.000 1.095 90 F HN 0.112 nan 8.300 nan 0.000 0.565 91 T N -3.639 110.747 114.554 -0.281 0.000 3.038 91 T HA 0.184 4.533 4.350 -0.002 0.000 0.244 91 T C 1.247 176.012 174.700 0.108 0.000 1.016 91 T CA 0.498 62.589 62.100 -0.015 0.000 1.098 91 T CB -0.445 68.333 68.868 -0.150 0.000 0.954 91 T HN 0.405 nan 8.240 nan 0.000 0.469 92 N N -0.417 118.293 118.700 0.016 0.000 2.193 92 N HA 0.257 4.996 4.740 -0.002 0.000 0.210 92 N C -0.544 175.110 175.510 0.240 0.000 1.215 92 N CA -0.061 53.056 53.050 0.111 0.000 0.901 92 N CB 0.635 39.102 38.487 -0.033 0.000 1.060 92 N HN 0.143 nan 8.380 nan 0.000 0.508 93 F N 1.438 121.320 119.950 -0.114 0.000 3.079 93 F HA -0.244 4.281 4.527 -0.002 0.000 0.285 93 F C 0.825 176.527 175.800 -0.163 0.000 0.819 93 F CA 1.194 59.136 58.000 -0.097 0.000 1.067 93 F CB -1.745 37.242 39.000 -0.023 0.000 1.263 93 F HN 0.304 nan 8.300 nan 0.000 0.458 94 D N -1.694 118.609 120.400 -0.160 0.000 2.498 94 D HA 0.404 5.043 4.640 -0.002 0.000 0.223 94 D C 1.625 177.639 176.300 -0.476 0.000 1.125 94 D CA 0.876 54.746 54.000 -0.216 0.000 0.835 94 D CB 0.288 41.024 40.800 -0.106 0.000 1.086 94 D HN 0.487 nan 8.370 nan 0.000 0.510 95 G N 0.090 108.456 108.800 -0.725 0.000 2.143 95 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.175 95 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.175 95 G C 0.829 175.571 174.900 -0.264 0.000 1.004 95 G CA 0.618 45.318 45.100 -0.667 0.000 0.671 95 G HN 0.665 nan 8.290 nan 0.000 0.512 96 T N -3.141 111.275 114.554 -0.230 0.000 2.975 96 T HA 0.579 4.928 4.350 -0.002 0.000 0.261 96 T C 1.374 175.994 174.700 -0.133 0.000 0.984 96 T CA 1.185 63.202 62.100 -0.140 0.000 0.911 96 T CB 1.151 69.952 68.868 -0.110 0.000 1.127 96 T HN 1.319 nan 8.240 nan 0.000 0.514 97 G N 0.003 108.695 108.800 -0.181 0.000 3.008 97 G HA2 0.687 4.646 3.960 -0.002 0.000 0.181 97 G HA3 0.687 4.646 3.960 -0.002 0.000 0.181 97 G C 0.221 174.962 174.900 -0.266 0.000 1.309 97 G CA -0.493 44.489 45.100 -0.196 0.000 1.009 97 G HN 1.197 nan 8.290 nan 0.000 0.584 98 G N -1.331 107.227 108.800 -0.403 0.000 2.570 98 G HA2 0.488 4.447 3.960 -0.002 0.000 0.686 98 G HA3 0.488 4.447 3.960 -0.002 0.000 0.686 98 G C -0.749 173.923 174.900 -0.379 0.000 1.257 98 G CA 0.040 44.768 45.100 -0.621 0.000 0.846 98 G HN 1.492 nan 8.290 nan 0.000 0.627 99 K N -1.502 118.710 120.400 -0.314 0.000 2.578 99 K HA 0.750 5.069 4.320 -0.002 0.000 0.269 99 K C -0.017 176.699 176.600 0.193 0.000 0.941 99 K CA -0.275 55.999 56.287 -0.022 0.000 0.847 99 K CB 1.334 33.785 32.500 -0.082 0.000 1.397 99 K HN 1.664 nan 8.250 nan 0.000 0.422 100 S N 1.304 117.127 115.700 0.205 0.000 2.707 100 S HA 0.320 4.788 4.470 -0.002 0.000 0.276 100 S C 1.369 175.989 174.600 0.034 0.000 1.179 100 S CA -0.678 57.630 58.200 0.180 0.000 0.992 100 S CB 0.286 63.659 63.200 0.289 0.000 1.030 100 S HN 0.832 nan 8.310 nan 0.000 0.554 101 I N -2.194 118.220 120.570 -0.261 0.000 3.444 101 I HA 0.121 4.290 4.170 -0.002 0.000 0.287 101 I C 0.640 176.492 176.117 -0.442 0.000 1.302 101 I CA 0.544 61.624 61.300 -0.366 0.000 1.368 101 I CB -0.486 37.176 38.000 -0.563 0.000 1.048 101 I HN 0.564 nan 8.210 nan 0.000 0.487 102 Y N 2.218 122.466 120.300 -0.087 0.000 2.497 102 Y HA 0.584 5.133 4.550 -0.002 0.000 0.265 102 Y C 1.418 177.312 175.900 -0.009 0.000 1.111 102 Y CA -0.018 58.033 58.100 -0.082 0.000 1.288 102 Y CB 0.111 38.481 38.460 -0.150 0.000 1.082 102 Y HN 0.352 nan 8.280 nan 0.000 0.536 103 G N -0.362 108.517 108.800 0.132 0.000 2.340 103 G HA2 -0.081 3.878 3.960 -0.002 0.000 0.282 103 G HA3 -0.081 3.878 3.960 -0.002 0.000 0.282 103 G C 0.065 175.034 174.900 0.115 0.000 1.312 103 G CA -0.399 44.762 45.100 0.100 0.000 0.942 103 G HN 0.013 nan 8.290 nan 0.000 0.495 104 E N 0.018 120.263 120.200 0.076 0.000 2.065 104 E HA -0.118 4.230 4.350 -0.002 0.000 0.201 104 E C 0.489 177.154 176.600 0.108 0.000 1.016 104 E CA 1.579 58.014 56.400 0.059 0.000 0.818 104 E CB -0.066 29.653 29.700 0.031 0.000 0.749 104 E HN 0.259 nan 8.360 nan 0.000 0.453 105 K N -0.445 120.044 120.400 0.148 0.000 2.532 105 K HA 0.359 4.677 4.320 -0.002 0.000 0.265 105 K C -0.938 175.828 176.600 0.277 0.000 0.948 105 K CA -0.667 55.720 56.287 0.167 0.000 0.842 105 K CB 1.780 34.312 32.500 0.054 0.000 1.392 105 K HN -0.004 nan 8.250 nan 0.000 0.436 106 F N -1.053 118.943 119.950 0.078 0.000 2.603 106 F HA 0.804 5.329 4.527 -0.002 0.000 0.317 106 F C -0.103 175.708 175.800 0.019 0.000 1.066 106 F CA -1.423 56.607 58.000 0.050 0.000 0.941 106 F CB 0.877 39.928 39.000 0.085 0.000 1.291 106 F HN 0.537 nan 8.300 nan 0.000 0.472 107 A N 0.887 123.761 122.820 0.089 0.000 2.429 107 A HA 0.242 4.561 4.320 -0.002 0.000 0.242 107 A C -0.318 177.222 177.584 -0.074 0.000 1.088 107 A CA -0.359 51.667 52.037 -0.018 0.000 0.784 107 A CB -0.175 18.841 19.000 0.026 0.000 1.038 107 A HN 0.755 nan 8.150 nan 0.000 0.501 108 D N 0.799 121.153 120.400 -0.075 0.000 2.346 108 D HA 0.075 4.714 4.640 -0.002 0.000 0.260 108 D C 1.002 177.308 176.300 0.010 0.000 1.252 108 D CA 0.319 54.285 54.000 -0.057 0.000 0.895 108 D CB 1.208 41.980 40.800 -0.046 0.000 1.097 108 D HN 0.784 nan 8.370 nan 0.000 0.489 109 E N 2.572 122.803 120.200 0.051 0.000 2.076 109 E HA -0.150 4.199 4.350 -0.002 0.000 0.190 109 E C 0.162 176.797 176.600 0.059 0.000 0.979 109 E CA 0.498 56.941 56.400 0.072 0.000 0.807 109 E CB 0.393 30.164 29.700 0.118 0.000 0.761 109 E HN 0.245 nan 8.360 nan 0.000 0.454 110 N N -0.246 118.494 118.700 0.066 0.000 2.542 110 N HA 0.118 4.857 4.740 -0.002 0.000 0.288 110 N C -1.083 174.467 175.510 0.066 0.000 1.115 110 N CA -0.279 52.809 53.050 0.065 0.000 0.924 110 N CB 1.469 40.004 38.487 0.080 0.000 1.526 110 N HN 0.103 nan 8.380 nan 0.000 0.515 111 L N 2.920 124.176 121.223 0.055 0.000 2.965 111 L HA 0.388 4.727 4.340 -0.002 0.000 0.254 111 L C 1.167 178.074 176.870 0.062 0.000 1.220 111 L CA 0.038 54.915 54.840 0.061 0.000 1.023 111 L CB 0.004 42.093 42.059 0.051 0.000 1.355 111 L HN 0.533 nan 8.230 nan 0.000 0.545 112 N N -0.922 117.810 118.700 0.054 0.000 2.409 112 N HA 0.046 4.785 4.740 -0.002 0.000 0.174 112 N C 0.363 175.902 175.510 0.048 0.000 1.037 112 N CA -0.007 53.071 53.050 0.048 0.000 0.898 112 N CB 0.875 39.383 38.487 0.035 0.000 1.010 112 N HN 0.007 nan 8.380 nan 0.000 0.445 113 V N 3.785 123.728 119.914 0.048 0.000 2.508 113 V HA 0.040 4.159 4.120 -0.002 0.000 0.281 113 V C 0.399 176.508 176.094 0.026 0.000 1.041 113 V CA -0.092 62.234 62.300 0.044 0.000 1.016 113 V CB 0.561 32.422 31.823 0.063 0.000 0.984 113 V HN 0.212 nan 8.190 nan 0.000 0.478 114 K N 3.469 123.903 120.400 0.056 0.000 2.132 114 K HA 0.581 4.899 4.320 -0.002 0.000 0.241 114 K C -0.668 175.903 176.600 -0.047 0.000 1.000 114 K CA -0.932 55.399 56.287 0.073 0.000 0.911 114 K CB 0.883 33.454 32.500 0.118 0.000 1.093 114 K HN 0.609 nan 8.250 nan 0.000 0.460 115 H N -0.206 118.782 119.070 -0.137 0.000 2.551 115 H HA 0.377 4.932 4.556 -0.002 0.000 0.358 115 H C -0.649 174.548 175.328 -0.220 0.000 1.151 115 H CA 0.027 55.867 56.048 -0.348 0.000 1.374 115 H CB 0.450 30.037 29.762 -0.292 0.000 1.473 115 H HN 0.548 nan 8.280 nan 0.000 0.574 116 F N -2.444 117.538 119.950 0.052 0.000 2.713 116 F HA 0.441 4.967 4.527 -0.001 0.000 0.311 116 F C -1.238 174.566 175.800 0.006 0.000 1.141 116 F CA -1.631 56.379 58.000 0.017 0.000 0.939 116 F CB -0.051 38.951 39.000 0.004 0.000 1.325 116 F HN 0.212 nan 8.300 nan 0.000 0.453 117 V N 2.147 122.225 119.914 0.275 0.000 2.557 117 V HA 0.351 4.470 4.120 -0.002 0.000 0.301 117 V C 1.138 177.375 176.094 0.238 0.000 1.026 117 V CA 1.528 63.931 62.300 0.173 0.000 1.137 117 V CB 0.043 31.943 31.823 0.129 0.000 0.917 117 V HN 1.628 nan 8.190 nan 0.000 0.484 118 G N 3.491 112.354 108.800 0.105 0.000 2.141 118 G HA2 -0.067 3.892 3.960 -0.002 0.000 0.242 118 G HA3 -0.067 3.892 3.960 -0.002 0.000 0.242 118 G C 0.291 175.215 174.900 0.039 0.000 0.982 118 G CA 0.065 45.220 45.100 0.091 0.000 0.662 118 G HN 1.552 nan 8.290 nan 0.000 0.527 119 A N 0.593 123.305 122.820 -0.180 0.000 2.401 119 A HA 0.689 5.008 4.320 -0.002 0.000 0.259 119 A C 0.423 177.694 177.584 -0.522 0.000 1.103 119 A CA -0.186 51.525 52.037 -0.544 0.000 0.789 119 A CB 0.554 18.900 19.000 -1.091 0.000 1.035 119 A HN 0.686 nan 8.150 nan 0.000 0.491 120 L N 2.528 123.329 121.223 -0.703 0.000 2.257 120 L HA 0.442 4.781 4.340 -0.002 0.000 0.290 120 L C 0.462 176.720 176.870 -1.019 0.000 1.044 120 L CA 0.476 54.782 54.840 -0.891 0.000 0.810 120 L CB 0.808 42.051 42.059 -1.360 0.000 1.193 120 L HN 0.775 nan 8.230 nan 0.000 0.425 121 S N 3.843 119.048 115.700 -0.825 0.000 2.566 121 S HA 0.593 5.062 4.470 -0.002 0.000 0.298 121 S C -0.408 174.073 174.600 -0.197 0.000 1.083 121 S CA -0.654 57.165 58.200 -0.636 0.000 0.978 121 S CB 1.633 64.203 63.200 -1.051 0.000 1.073 121 S HN 0.499 nan 8.310 nan 0.000 0.491 122 M N 3.604 123.345 119.600 0.235 0.000 2.146 122 M HA 0.528 5.007 4.480 -0.002 0.000 0.352 122 M C 0.047 176.679 176.300 0.554 0.000 1.343 122 M CA -0.339 55.168 55.300 0.344 0.000 1.115 122 M CB 0.453 33.152 32.600 0.164 0.000 1.657 122 M HN 0.698 nan 8.290 nan 0.000 0.471 123 A N 5.614 128.778 122.820 0.574 0.000 2.371 123 A HA 0.643 4.962 4.320 -0.002 0.000 0.257 123 A C -0.175 177.615 177.584 0.344 0.000 1.089 123 A CA -0.371 52.011 52.037 0.574 0.000 0.794 123 A CB 0.137 19.376 19.000 0.398 0.000 1.029 123 A HN 0.982 nan 8.150 nan 0.000 0.488 124 N N -0.943 117.938 118.700 0.301 0.000 3.039 124 N HA 0.582 5.321 4.740 -0.002 0.000 0.257 124 N C -0.701 174.859 175.510 0.085 0.000 1.497 124 N CA -0.319 52.800 53.050 0.115 0.000 0.861 124 N CB 1.621 40.111 38.487 0.005 0.000 1.479 124 N HN 0.600 nan 8.380 nan 0.000 0.547 125 A N -0.367 122.469 122.820 0.026 0.000 2.749 125 A HA 0.711 5.030 4.320 -0.002 0.000 0.299 125 A C 0.525 178.108 177.584 -0.002 0.000 1.105 125 A CA 0.177 52.226 52.037 0.021 0.000 0.987 125 A CB -0.684 18.324 19.000 0.013 0.000 1.180 125 A HN 1.336 nan 8.150 nan 0.000 0.528 126 G N 0.191 108.976 108.800 -0.024 0.000 2.355 126 G HA2 0.197 4.156 3.960 -0.002 0.000 0.619 126 G HA3 0.197 4.156 3.960 -0.002 0.000 0.619 126 G C -3.415 171.450 174.900 -0.058 0.000 1.337 126 G CA -0.494 44.586 45.100 -0.034 0.000 0.993 126 G HN 0.175 nan 8.290 nan 0.000 0.599 127 P HA 0.134 nan 4.420 nan 0.000 0.264 127 P C -0.023 177.244 177.300 -0.056 0.000 1.193 127 P CA 0.577 63.645 63.100 -0.054 0.000 0.763 127 P CB 0.186 31.866 31.700 -0.033 0.000 0.810 128 N N 0.855 119.509 118.700 -0.077 0.000 2.746 128 N HA -0.119 4.620 4.740 -0.002 0.000 0.250 128 N C 0.042 175.497 175.510 -0.092 0.000 1.055 128 N CA 1.452 54.449 53.050 -0.089 0.000 0.699 128 N CB -2.233 36.225 38.487 -0.047 0.000 0.919 128 N HN 0.668 nan 8.380 nan 0.000 0.548 129 T N -3.929 110.556 114.554 -0.115 0.000 3.442 129 T HA 0.153 4.502 4.350 -0.002 0.000 0.295 129 T C 0.091 174.718 174.700 -0.122 0.000 1.007 129 T CA -0.632 61.416 62.100 -0.086 0.000 0.962 129 T CB 0.313 69.155 68.868 -0.044 0.000 1.187 129 T HN 0.057 nan 8.240 nan 0.000 0.490 130 N N 1.576 120.103 118.700 -0.289 0.000 2.452 130 N HA 0.357 5.096 4.740 -0.002 0.000 0.266 130 N C 0.818 176.199 175.510 -0.214 0.000 1.175 130 N CA 0.354 53.151 53.050 -0.422 0.000 0.945 130 N CB 1.738 39.553 38.487 -1.120 0.000 1.063 130 N HN 0.582 nan 8.380 nan 0.000 0.472 131 G N 0.732 109.557 108.800 0.043 0.000 2.560 131 G HA2 0.030 3.989 3.960 -0.002 0.000 0.212 131 G HA3 0.030 3.989 3.960 -0.002 0.000 0.212 131 G C 0.696 175.788 174.900 0.321 0.000 2.038 131 G CA 0.145 45.358 45.100 0.190 0.000 0.728 131 G HN 0.544 nan 8.290 nan 0.000 0.784 132 S N -1.113 114.737 115.700 0.250 0.000 2.679 132 S HA 0.292 4.761 4.470 -0.002 0.000 0.258 132 S C 0.496 175.426 174.600 0.551 0.000 1.068 132 S CA -0.158 58.286 58.200 0.408 0.000 1.115 132 S CB 0.265 63.621 63.200 0.260 0.000 1.078 132 S HN 0.347 nan 8.310 nan 0.000 0.603 133 Q N 1.280 121.283 119.800 0.338 0.000 2.314 133 Q HA 0.557 4.896 4.340 -0.002 0.000 0.258 133 Q C -0.767 175.503 176.000 0.450 0.000 0.954 133 Q CA -0.190 55.798 55.803 0.308 0.000 0.890 133 Q CB 0.715 29.549 28.738 0.159 0.000 1.210 133 Q HN 0.645 nan 8.270 nan 0.000 0.410 134 F N 0.160 120.298 119.950 0.314 0.000 2.726 134 F HA 0.812 5.338 4.527 -0.002 0.000 0.324 134 F C -1.308 174.698 175.800 0.343 0.000 1.140 134 F CA -1.630 56.563 58.000 0.321 0.000 0.964 134 F CB 1.068 40.279 39.000 0.353 0.000 1.399 134 F HN 0.421 nan 8.300 nan 0.000 0.491 135 F N -0.783 119.290 119.950 0.205 0.000 2.686 135 F HA 0.817 5.343 4.527 -0.001 0.000 0.311 135 F C -1.977 173.895 175.800 0.120 0.000 1.128 135 F CA -1.948 56.065 58.000 0.020 0.000 0.946 135 F CB 1.458 40.376 39.000 -0.137 0.000 1.336 135 F HN 0.497 nan 8.300 nan 0.000 0.457 136 I N 2.121 122.805 120.570 0.190 0.000 2.410 136 I HA 0.345 4.514 4.170 -0.002 0.000 0.286 136 I C -0.250 175.887 176.117 0.033 0.000 1.009 136 I CA -0.796 60.533 61.300 0.048 0.000 1.111 136 I CB 2.351 40.419 38.000 0.114 0.000 1.262 136 I HN 0.863 nan 8.210 nan 0.000 0.443 137 T N 0.819 115.358 114.554 -0.026 0.000 2.907 137 T HA 0.214 4.563 4.350 -0.002 0.000 0.298 137 T C 0.742 175.438 174.700 -0.008 0.000 1.017 137 T CA -0.365 61.717 62.100 -0.030 0.000 1.118 137 T CB 1.174 70.014 68.868 -0.047 0.000 0.948 137 T HN 0.745 nan 8.240 nan 0.000 0.531 138 T N -1.381 113.181 114.554 0.013 0.000 3.252 138 T HA 0.640 4.989 4.350 -0.002 0.000 0.286 138 T C 0.119 174.864 174.700 0.074 0.000 1.013 138 T CA -0.132 61.992 62.100 0.041 0.000 0.914 138 T CB -0.287 68.602 68.868 0.036 0.000 1.131 138 T HN 1.299 nan 8.240 nan 0.000 0.529 139 A N 1.683 124.552 122.820 0.082 0.000 2.567 139 A HA 0.717 5.036 4.320 -0.002 0.000 0.291 139 A C -3.207 174.419 177.584 0.070 0.000 1.048 139 A CA -1.438 50.662 52.037 0.105 0.000 0.661 139 A CB 0.472 19.572 19.000 0.168 0.000 1.288 139 A HN 0.092 nan 8.150 nan 0.000 0.424 140 P HA 0.268 nan 4.420 nan 0.000 0.271 140 P C -0.087 177.083 177.300 -0.217 0.000 1.220 140 P CA 0.519 63.605 63.100 -0.023 0.000 0.768 140 P CB 0.609 32.325 31.700 0.026 0.000 0.848 141 T N -0.395 113.888 114.554 -0.451 0.000 3.410 141 T HA 0.296 4.645 4.350 -0.002 0.000 0.328 141 T C -1.679 172.362 174.700 -1.098 0.000 1.567 141 T CA -1.816 59.572 62.100 -1.188 0.000 1.626 141 T CB 0.747 69.145 68.868 -0.783 0.000 0.939 141 T HN 0.192 nan 8.240 nan 0.000 0.656 142 P HA -0.057 nan 4.420 nan 0.000 0.220 142 P C 1.196 178.386 177.300 -0.182 0.000 1.148 142 P CA 0.759 63.687 63.100 -0.286 0.000 0.803 142 P CB -0.284 31.390 31.700 -0.044 0.000 0.782 143 W N -0.062 121.242 121.300 0.007 0.000 2.611 143 W HA 0.096 4.755 4.660 -0.001 0.000 0.251 143 W C 1.484 178.013 176.519 0.017 0.000 1.265 143 W CA 0.140 57.492 57.345 0.013 0.000 1.295 143 W CB -1.727 27.735 29.460 0.003 0.000 1.129 143 W HN -0.191 nan 8.180 nan 0.000 0.630 144 L N 0.654 121.699 121.223 -0.296 0.000 2.477 144 L HA 0.098 4.437 4.340 -0.002 0.000 0.220 144 L C 0.406 177.267 176.870 -0.014 0.000 1.106 144 L CA -0.013 54.722 54.840 -0.176 0.000 0.851 144 L CB -0.682 40.988 42.059 -0.648 0.000 0.994 144 L HN -0.237 nan 8.230 nan 0.000 0.462 145 D N 1.263 121.646 120.400 -0.028 0.000 2.493 145 D HA 0.226 4.865 4.640 -0.002 0.000 0.240 145 D C 1.245 177.642 176.300 0.162 0.000 1.142 145 D CA 1.417 55.525 54.000 0.179 0.000 0.872 145 D CB 1.153 42.032 40.800 0.132 0.000 1.173 145 D HN 0.296 nan 8.370 nan 0.000 0.467 146 G N 1.603 110.508 108.800 0.175 0.000 2.213 146 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.236 146 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.236 146 G C 0.774 175.730 174.900 0.094 0.000 0.991 146 G CA 0.482 45.651 45.100 0.115 0.000 0.629 146 G HN 0.757 nan 8.290 nan 0.000 0.517 147 A N -0.524 122.372 122.820 0.127 0.000 2.456 147 A HA 0.572 4.891 4.320 -0.002 0.000 0.237 147 A C 0.513 177.965 177.584 -0.221 0.000 1.217 147 A CA 0.433 52.460 52.037 -0.017 0.000 0.962 147 A CB 0.398 19.399 19.000 0.003 0.000 1.079 147 A HN 0.576 nan 8.150 nan 0.000 0.536 148 H N -0.571 118.629 119.070 0.217 0.000 2.771 148 H HA 0.351 4.906 4.556 -0.002 0.000 0.361 148 H C -1.258 174.172 175.328 0.169 0.000 1.108 148 H CA -0.624 55.575 56.048 0.251 0.000 1.201 148 H CB 2.073 32.108 29.762 0.455 0.000 1.681 148 H HN -0.056 nan 8.280 nan 0.000 0.534 149 V N 4.030 124.064 119.914 0.201 0.000 2.439 149 V HA 0.014 4.133 4.120 -0.002 0.000 0.271 149 V C 0.497 176.684 176.094 0.156 0.000 1.040 149 V CA -0.368 62.017 62.300 0.141 0.000 1.002 149 V CB 0.679 32.565 31.823 0.104 0.000 1.000 149 V HN 0.393 nan 8.190 nan 0.000 0.477 150 V N 7.389 127.316 119.914 0.020 0.000 2.406 150 V HA 0.289 4.408 4.120 -0.002 0.000 0.272 150 V C 0.406 176.577 176.094 0.128 0.000 1.043 150 V CA -0.072 62.144 62.300 -0.141 0.000 0.915 150 V CB 0.637 32.235 31.823 -0.376 0.000 0.988 150 V HN 0.918 nan 8.190 nan 0.000 0.466 151 F N 1.996 121.834 119.950 -0.187 0.000 2.856 151 F HA 0.825 5.351 4.527 -0.002 0.000 0.338 151 F C 0.524 175.875 175.800 -0.748 0.000 1.100 151 F CA -0.413 57.468 58.000 -0.199 0.000 1.150 151 F CB 0.078 38.979 39.000 -0.165 0.000 1.101 151 F HN 0.499 nan 8.300 nan 0.000 0.548 152 G N 0.388 108.304 108.800 -1.473 0.000 2.645 152 G HA2 0.568 4.527 3.960 -0.002 0.000 0.292 152 G HA3 0.568 4.527 3.960 -0.002 0.000 0.292 152 G C -2.232 172.127 174.900 -0.902 0.000 1.415 152 G CA -0.938 43.242 45.100 -1.534 0.000 0.785 152 G HN 0.057 nan 8.290 nan 0.000 0.483 153 K N 0.237 120.317 120.400 -0.534 0.000 2.550 153 K HA 0.422 4.741 4.320 -0.002 0.000 0.252 153 K C -0.821 175.722 176.600 -0.096 0.000 0.943 153 K CA -0.597 55.651 56.287 -0.065 0.000 0.806 153 K CB 1.985 34.595 32.500 0.182 0.000 1.289 153 K HN 0.371 nan 8.250 nan 0.000 0.435 154 V N 6.705 126.596 119.914 -0.038 0.000 2.409 154 V HA 0.036 4.155 4.120 -0.002 0.000 0.270 154 V C 1.711 177.804 176.094 -0.003 0.000 1.019 154 V CA 0.317 62.603 62.300 -0.024 0.000 1.066 154 V CB 0.110 31.939 31.823 0.009 0.000 1.021 154 V HN 0.652 nan 8.190 nan 0.000 0.476 155 L N 2.996 124.212 121.223 -0.013 0.000 2.307 155 L HA 0.266 4.605 4.340 -0.002 0.000 0.211 155 L C 0.664 177.535 176.870 0.003 0.000 1.099 155 L CA 0.781 55.619 54.840 -0.004 0.000 0.816 155 L CB 0.125 42.180 42.059 -0.006 0.000 0.952 155 L HN 0.678 nan 8.230 nan 0.000 0.455 156 D N -2.105 118.300 120.400 0.009 0.000 2.655 156 D HA 0.466 5.105 4.640 -0.002 0.000 0.229 156 D C 0.140 176.456 176.300 0.027 0.000 1.229 156 D CA 0.365 54.374 54.000 0.014 0.000 0.807 156 D CB 1.751 42.558 40.800 0.011 0.000 1.514 156 D HN 0.057 nan 8.370 nan 0.000 0.444 157 G N 2.178 110.994 108.800 0.027 0.000 2.132 157 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.228 157 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.228 157 G C 0.900 175.820 174.900 0.034 0.000 1.000 157 G CA 0.533 45.654 45.100 0.037 0.000 0.693 157 G HN 0.470 nan 8.290 nan 0.000 0.515 158 M N 1.543 121.158 119.600 0.025 0.000 2.358 158 M HA 0.064 4.543 4.480 -0.002 0.000 0.264 158 M C 2.062 178.370 176.300 0.014 0.000 1.064 158 M CA 2.491 57.803 55.300 0.021 0.000 1.093 158 M CB -0.253 32.361 32.600 0.022 0.000 1.401 158 M HN 0.383 nan 8.290 nan 0.000 0.440 159 D N -1.288 119.120 120.400 0.014 0.000 2.269 159 D HA -0.101 4.538 4.640 -0.002 0.000 0.208 159 D C 1.753 178.056 176.300 0.005 0.000 0.963 159 D CA 0.957 54.963 54.000 0.010 0.000 0.864 159 D CB -0.927 39.880 40.800 0.011 0.000 0.936 159 D HN 0.318 nan 8.370 nan 0.000 0.505 160 V N 0.499 120.419 119.914 0.010 0.000 2.379 160 V HA -0.175 3.943 4.120 -0.002 0.000 0.245 160 V C 2.714 178.792 176.094 -0.026 0.000 1.044 160 V CA 1.008 63.311 62.300 0.006 0.000 1.036 160 V CB -0.255 31.587 31.823 0.032 0.000 0.664 160 V HN 0.132 nan 8.190 nan 0.000 0.453 161 V N -0.031 119.865 119.914 -0.029 0.000 2.343 161 V HA -0.250 3.869 4.120 -0.002 0.000 0.247 161 V C 2.296 178.353 176.094 -0.062 0.000 1.051 161 V CA 1.883 64.141 62.300 -0.070 0.000 1.036 161 V CB -0.497 31.305 31.823 -0.037 0.000 0.654 161 V HN 0.450 nan 8.190 nan 0.000 0.451 162 L N -0.817 120.389 121.223 -0.027 0.000 2.141 162 L HA -0.153 4.186 4.340 -0.002 0.000 0.209 162 L C 2.736 179.593 176.870 -0.021 0.000 1.094 162 L CA 1.461 56.292 54.840 -0.016 0.000 0.763 162 L CB -0.574 41.485 42.059 0.000 0.000 0.908 162 L HN 0.248 nan 8.230 nan 0.000 0.437 163 R N 0.111 120.596 120.500 -0.024 0.000 2.092 163 R HA -0.082 4.257 4.340 -0.002 0.000 0.231 163 R C 2.284 178.562 176.300 -0.037 0.000 1.119 163 R CA 1.159 57.246 56.100 -0.020 0.000 0.970 163 R CB -0.184 30.109 30.300 -0.012 0.000 0.864 163 R HN 0.319 nan 8.270 nan 0.000 0.440 164 I N 1.157 121.683 120.570 -0.074 0.000 2.286 164 I HA -0.257 3.911 4.170 -0.002 0.000 0.248 164 I C 2.114 178.178 176.117 -0.088 0.000 1.115 164 I CA 1.433 62.665 61.300 -0.114 0.000 1.392 164 I CB -0.315 37.532 38.000 -0.255 0.000 1.065 164 I HN 0.293 nan 8.210 nan 0.000 0.418 165 E N 1.251 121.408 120.200 -0.072 0.000 2.511 165 E HA -0.121 4.227 4.350 -0.002 0.000 0.196 165 E C 1.435 178.028 176.600 -0.012 0.000 1.066 165 E CA 0.511 56.889 56.400 -0.038 0.000 0.871 165 E CB -0.070 29.617 29.700 -0.022 0.000 0.863 165 E HN 0.404 nan 8.360 nan 0.000 0.520 166 K N 0.884 121.276 120.400 -0.013 0.000 2.372 166 K HA 0.082 4.401 4.320 -0.002 0.000 0.200 166 K C 0.246 176.848 176.600 0.002 0.000 1.022 166 K CA -0.001 56.286 56.287 -0.001 0.000 1.125 166 K CB 0.896 33.397 32.500 0.001 0.000 0.855 166 K HN 0.012 nan 8.250 nan 0.000 0.524 167 T N 0.997 115.551 114.554 -0.000 0.000 2.913 167 T HA 0.148 4.497 4.350 -0.002 0.000 0.287 167 T C -0.197 174.512 174.700 0.015 0.000 1.008 167 T CA -0.468 61.637 62.100 0.008 0.000 1.067 167 T CB 0.646 69.519 68.868 0.008 0.000 0.996 167 T HN -0.005 nan 8.240 nan 0.000 0.513 168 K N 2.976 123.387 120.400 0.018 0.000 2.451 168 K HA 0.279 4.598 4.320 -0.002 0.000 0.280 168 K C 0.399 177.015 176.600 0.027 0.000 1.020 168 K CA -0.089 56.210 56.287 0.021 0.000 1.008 168 K CB 0.458 32.970 32.500 0.020 0.000 0.917 168 K HN 0.754 nan 8.250 nan 0.000 0.478 169 T N -1.125 113.445 114.554 0.028 0.000 2.893 169 T HA 0.430 4.779 4.350 -0.002 0.000 0.291 169 T C 0.369 175.090 174.700 0.035 0.000 1.028 169 T CA -0.562 61.560 62.100 0.037 0.000 0.995 169 T CB 1.485 70.378 68.868 0.041 0.000 1.051 169 T HN 0.602 nan 8.240 nan 0.000 0.470 170 N N 1.344 120.071 118.700 0.045 0.000 2.483 170 N HA 0.699 5.438 4.740 -0.002 0.000 0.278 170 N C 1.007 176.536 175.510 0.032 0.000 1.355 170 N CA -0.145 52.928 53.050 0.037 0.000 0.896 170 N CB -0.900 37.616 38.487 0.047 0.000 1.100 170 N HN 1.308 nan 8.380 nan 0.000 0.460 171 S N -2.073 113.646 115.700 0.031 0.000 2.617 171 S HA 0.455 4.923 4.470 -0.002 0.000 0.269 171 S C 0.617 175.257 174.600 0.067 0.000 1.292 171 S CA 0.188 58.375 58.200 -0.022 0.000 1.010 171 S CB -0.076 63.088 63.200 -0.060 0.000 0.944 171 S HN 0.859 nan 8.310 nan 0.000 0.536 172 H N 0.611 119.697 119.070 0.027 0.000 3.179 172 H HA -0.133 4.422 4.556 -0.002 0.000 0.250 172 H C -0.408 174.947 175.328 0.045 0.000 1.142 172 H CA 1.302 57.372 56.048 0.037 0.000 1.165 172 H CB -1.549 28.240 29.762 0.045 0.000 1.253 172 H HN 0.961 nan 8.280 nan 0.000 0.325 173 D N -0.896 119.574 120.400 0.116 0.000 2.746 173 D HA -0.188 4.451 4.640 -0.002 0.000 0.236 173 D C 0.119 176.476 176.300 0.096 0.000 1.129 173 D CA 1.013 55.065 54.000 0.087 0.000 0.691 173 D CB -0.968 39.880 40.800 0.080 0.000 1.077 173 D HN 0.574 nan 8.370 nan 0.000 0.432 174 R N 0.415 120.983 120.500 0.113 0.000 2.312 174 R HA 0.452 4.790 4.340 -0.002 0.000 0.311 174 R C -2.480 173.872 176.300 0.087 0.000 1.004 174 R CA -1.604 54.565 56.100 0.114 0.000 0.902 174 R CB 0.801 31.181 30.300 0.133 0.000 1.073 174 R HN -0.139 nan 8.270 nan 0.000 0.457 175 P HA -0.081 nan 4.420 nan 0.000 0.265 175 P C 0.700 178.041 177.300 0.067 0.000 1.193 175 P CA 0.057 63.198 63.100 0.069 0.000 0.765 175 P CB 0.742 32.488 31.700 0.076 0.000 0.823 176 V N 2.627 122.573 119.914 0.052 0.000 2.295 176 V HA -0.150 3.969 4.120 -0.002 0.000 0.246 176 V C 1.204 177.327 176.094 0.048 0.000 1.049 176 V CA 1.813 64.141 62.300 0.047 0.000 1.024 176 V CB -0.499 31.346 31.823 0.036 0.000 0.648 176 V HN 0.519 nan 8.190 nan 0.000 0.447 177 K N 0.219 120.648 120.400 0.049 0.000 2.130 177 K HA 0.383 4.702 4.320 -0.002 0.000 0.268 177 K C -2.634 174.007 176.600 0.068 0.000 0.983 177 K CA -2.667 53.651 56.287 0.051 0.000 0.893 177 K CB 0.990 33.516 32.500 0.043 0.000 1.066 177 K HN 0.090 nan 8.250 nan 0.000 0.450 178 P HA 0.060 nan 4.420 nan 0.000 0.271 178 P C -0.646 176.723 177.300 0.115 0.000 1.233 178 P CA -0.237 62.924 63.100 0.102 0.000 0.764 178 P CB 0.436 32.191 31.700 0.092 0.000 0.825 179 V N 5.202 125.206 119.914 0.150 0.000 2.320 179 V HA 0.227 4.346 4.120 -0.002 0.000 0.265 179 V C 0.569 176.803 176.094 0.234 0.000 1.048 179 V CA -0.203 62.204 62.300 0.178 0.000 0.865 179 V CB 0.168 32.103 31.823 0.187 0.000 1.043 179 V HN 0.427 nan 8.190 nan 0.000 0.474 180 K N 4.787 125.294 120.400 0.179 0.000 2.182 180 K HA 0.591 4.910 4.320 -0.002 0.000 0.262 180 K C -0.611 176.073 176.600 0.140 0.000 0.957 180 K CA -0.793 55.585 56.287 0.153 0.000 0.842 180 K CB 1.431 34.009 32.500 0.130 0.000 1.099 180 K HN 0.579 nan 8.250 nan 0.000 0.438 181 I N 6.212 126.827 120.570 0.075 0.000 2.278 181 I HA -0.011 4.158 4.170 -0.002 0.000 0.296 181 I C 1.329 177.500 176.117 0.091 0.000 1.121 181 I CA -0.359 60.969 61.300 0.047 0.000 1.267 181 I CB 0.819 38.712 38.000 -0.179 0.000 1.447 181 I HN 0.526 nan 8.210 nan 0.000 0.509 182 V N 3.179 123.167 119.914 0.123 0.000 3.380 182 V HA 0.398 4.517 4.120 -0.002 0.000 0.268 182 V C 0.786 176.956 176.094 0.127 0.000 1.168 182 V CA 0.626 62.995 62.300 0.114 0.000 1.156 182 V CB -0.790 31.096 31.823 0.105 0.000 0.785 182 V HN 0.695 nan 8.190 nan 0.000 0.487 183 A N -0.124 122.797 122.820 0.169 0.000 2.594 183 A HA 0.788 5.107 4.320 -0.002 0.000 0.296 183 A C -0.452 177.286 177.584 0.257 0.000 1.056 183 A CA 0.181 52.336 52.037 0.197 0.000 0.693 183 A CB 1.202 20.339 19.000 0.228 0.000 1.278 183 A HN 1.375 nan 8.150 nan 0.000 0.408 184 S N -0.121 115.647 115.700 0.113 0.000 2.588 184 S HA 0.992 5.461 4.470 -0.002 0.000 0.269 184 S C -0.214 174.058 174.600 -0.547 0.000 1.157 184 S CA 0.043 58.133 58.200 -0.183 0.000 0.824 184 S CB 1.194 64.485 63.200 0.152 0.000 1.126 184 S HN 2.764 nan 8.310 nan 0.000 0.464 185 G N 0.059 108.208 108.800 -1.086 0.000 2.315 185 G HA2 0.439 4.398 3.960 -0.002 0.000 0.294 185 G HA3 0.439 4.398 3.960 -0.002 0.000 0.294 185 G C -2.058 172.487 174.900 -0.591 0.000 1.300 185 G CA -0.551 44.146 45.100 -0.672 0.000 0.843 185 G HN 0.967 nan 8.290 nan 0.000 0.527 186 E N -0.200 119.882 120.200 -0.195 0.000 2.204 186 E HA 0.576 4.925 4.350 -0.002 0.000 0.276 186 E C -0.126 176.535 176.600 0.102 0.000 0.974 186 E CA -0.829 55.536 56.400 -0.058 0.000 0.815 186 E CB 0.896 30.559 29.700 -0.061 0.000 1.119 186 E HN 0.264 nan 8.360 nan 0.000 0.393 187 L N 0.000 121.296 121.223 0.122 0.000 2.949 187 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 187 L CA 0.000 54.910 54.840 0.117 0.000 0.813 187 L CB 0.000 42.117 42.059 0.097 0.000 0.961 187 L HN 0.000 nan 8.230 nan 0.000 0.502