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 1bfr_1_U DATA FIRST_RESID 1 DATA SEQUENCE MKGDTKVINY LNKLLGNELV AINQYFLHAR MFKNWGLKRL NDVEYHESID DATA SEQUENCE EMKHADRYIE RILFLEGLPN LQDLGKLNIG EDVEEMLRSD LALELDGAKN DATA SEQUENCE LREAIGYADS VHDYVSRDMM IEILRDEEGH IDWLETELDL IQKMGLQNYL DATA SEQUENCE QAQIREEG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.090 176.300 -0.350 0.000 1.140 1 M CA 0.000 55.033 55.300 -0.446 0.000 0.988 1 M CB 0.000 32.253 32.600 -0.578 0.000 1.302 2 K N 2.335 122.624 120.400 -0.186 0.000 2.316 2 K HA 0.492 4.811 4.320 -0.002 0.000 0.289 2 K C 0.004 176.543 176.600 -0.103 0.000 1.070 2 K CA 0.266 56.477 56.287 -0.127 0.000 0.928 2 K CB 0.992 33.448 32.500 -0.074 0.000 1.039 2 K HN 0.831 nan 8.250 nan 0.000 0.480 3 G N 2.181 110.928 108.800 -0.088 0.000 2.502 3 G HA2 0.062 4.021 3.960 -0.002 0.000 0.305 3 G HA3 0.062 4.021 3.960 -0.002 0.000 0.305 3 G C -0.710 174.191 174.900 0.001 0.000 1.190 3 G CA -0.534 44.543 45.100 -0.038 0.000 0.933 3 G HN 0.629 nan 8.290 nan 0.000 0.503 4 D N -0.898 119.523 120.400 0.036 0.000 2.417 4 D HA 0.214 4.853 4.640 -0.002 0.000 0.250 4 D C 1.695 178.043 176.300 0.079 0.000 1.166 4 D CA 0.092 54.134 54.000 0.070 0.000 0.881 4 D CB 0.789 41.657 40.800 0.112 0.000 1.164 4 D HN 0.164 nan 8.370 nan 0.000 0.467 5 T N 3.275 117.860 114.554 0.051 0.000 2.699 5 T HA -0.216 4.133 4.350 -0.002 0.000 0.268 5 T C 1.667 176.369 174.700 0.003 0.000 1.036 5 T CA 1.136 63.247 62.100 0.019 0.000 1.147 5 T CB -0.071 68.796 68.868 -0.001 0.000 0.862 5 T HN 0.429 nan 8.240 nan 0.000 0.446 6 K N 0.336 120.753 120.400 0.029 0.000 2.116 6 K HA 0.002 4.321 4.320 -0.002 0.000 0.203 6 K C 2.270 178.892 176.600 0.038 0.000 1.052 6 K CA 0.531 56.755 56.287 -0.105 0.000 0.952 6 K CB -0.147 32.204 32.500 -0.248 0.000 0.729 6 K HN 0.139 nan 8.250 nan 0.000 0.446 7 V N 1.986 122.087 119.914 0.311 0.000 2.252 7 V HA -0.307 3.812 4.120 -0.002 0.000 0.249 7 V C 2.205 178.408 176.094 0.181 0.000 1.056 7 V CA 1.856 64.353 62.300 0.330 0.000 1.022 7 V CB -0.370 31.609 31.823 0.259 0.000 0.641 7 V HN 0.323 nan 8.190 nan 0.000 0.445 8 I N 0.459 121.088 120.570 0.098 0.000 2.264 8 I HA -0.300 3.869 4.170 -0.002 0.000 0.248 8 I C 2.184 178.301 176.117 0.001 0.000 1.111 8 I CA 2.104 63.433 61.300 0.049 0.000 1.382 8 I CB -0.696 37.318 38.000 0.024 0.000 1.060 8 I HN 0.475 nan 8.210 nan 0.000 0.418 9 N N -0.163 118.500 118.700 -0.062 0.000 2.142 9 N HA -0.194 4.545 4.740 -0.002 0.000 0.186 9 N C 1.918 177.334 175.510 -0.156 0.000 1.023 9 N CA 0.998 53.957 53.050 -0.151 0.000 0.852 9 N CB -0.218 38.114 38.487 -0.259 0.000 0.998 9 N HN 0.199 nan 8.380 nan 0.000 0.424 10 Y N 1.272 121.517 120.300 -0.092 0.000 2.114 10 Y HA -0.170 4.379 4.550 -0.001 0.000 0.282 10 Y C 2.149 177.977 175.900 -0.120 0.000 1.165 10 Y CA 0.850 58.895 58.100 -0.091 0.000 1.148 10 Y CB -0.586 37.845 38.460 -0.049 0.000 0.972 10 Y HN 0.035 nan 8.280 nan 0.000 0.504 11 L N 0.308 121.579 121.223 0.080 0.000 2.013 11 L HA -0.271 4.069 4.340 -0.002 0.000 0.212 11 L C 2.100 178.856 176.870 -0.191 0.000 1.073 11 L CA 1.663 56.461 54.840 -0.071 0.000 0.753 11 L CB -1.333 40.770 42.059 0.075 0.000 0.890 11 L HN 0.287 nan 8.230 nan 0.000 0.432 12 N N -0.463 118.181 118.700 -0.094 0.000 2.166 12 N HA -0.218 4.521 4.740 -0.002 0.000 0.186 12 N C 1.898 177.337 175.510 -0.118 0.000 1.019 12 N CA 1.086 54.076 53.050 -0.099 0.000 0.856 12 N CB -0.074 38.374 38.487 -0.064 0.000 0.993 12 N HN 0.410 nan 8.380 nan 0.000 0.426 13 K N 0.591 120.927 120.400 -0.107 0.000 2.026 13 K HA -0.111 4.208 4.320 -0.002 0.000 0.208 13 K C 1.811 178.349 176.600 -0.103 0.000 1.048 13 K CA 0.815 57.052 56.287 -0.083 0.000 0.929 13 K CB -0.019 32.450 32.500 -0.052 0.000 0.713 13 K HN -0.069 nan 8.250 nan 0.000 0.439 14 L N 1.448 122.566 121.223 -0.175 0.000 2.012 14 L HA -0.189 4.150 4.340 -0.002 0.000 0.210 14 L C 2.421 179.077 176.870 -0.357 0.000 1.073 14 L CA 1.284 55.949 54.840 -0.292 0.000 0.748 14 L CB -1.231 40.525 42.059 -0.505 0.000 0.891 14 L HN 0.308 nan 8.230 nan 0.000 0.431 15 L N -0.054 120.889 121.223 -0.466 0.000 2.043 15 L HA -0.123 4.216 4.340 -0.002 0.000 0.212 15 L C 2.338 179.184 176.870 -0.040 0.000 1.075 15 L CA 2.211 56.949 54.840 -0.169 0.000 0.752 15 L CB -1.369 40.639 42.059 -0.085 0.000 0.891 15 L HN 0.269 nan 8.230 nan 0.000 0.432 16 G N -0.784 107.979 108.800 -0.061 0.000 2.440 16 G HA2 -0.347 3.612 3.960 -0.002 0.000 0.218 16 G HA3 -0.347 3.612 3.960 -0.002 0.000 0.218 16 G C 1.391 176.289 174.900 -0.003 0.000 1.154 16 G CA 1.102 46.187 45.100 -0.026 0.000 0.767 16 G HN 0.640 nan 8.290 nan 0.000 0.552 17 N N 0.368 119.066 118.700 -0.003 0.000 2.104 17 N HA -0.109 4.630 4.740 -0.002 0.000 0.190 17 N C 2.063 177.619 175.510 0.077 0.000 1.024 17 N CA 1.126 54.196 53.050 0.033 0.000 0.853 17 N CB -0.084 38.428 38.487 0.042 0.000 1.008 17 N HN 0.234 nan 8.380 nan 0.000 0.424 18 E N 1.313 121.581 120.200 0.113 0.000 2.077 18 E HA -0.145 4.204 4.350 -0.002 0.000 0.193 18 E C 2.215 178.885 176.600 0.117 0.000 0.989 18 E CA 0.701 57.203 56.400 0.170 0.000 0.800 18 E CB -0.384 29.463 29.700 0.245 0.000 0.746 18 E HN 0.474 nan 8.360 nan 0.000 0.452 19 L N 0.928 122.196 121.223 0.076 0.000 2.079 19 L HA -0.166 4.173 4.340 -0.002 0.000 0.210 19 L C 2.755 179.645 176.870 0.033 0.000 1.081 19 L CA 1.344 56.211 54.840 0.044 0.000 0.752 19 L CB -0.914 41.159 42.059 0.024 0.000 0.896 19 L HN 0.090 nan 8.230 nan 0.000 0.433 20 V N -1.269 118.662 119.914 0.029 0.000 2.488 20 V HA -0.077 4.042 4.120 -0.002 0.000 0.246 20 V C 2.600 178.702 176.094 0.012 0.000 1.046 20 V CA 1.452 63.757 62.300 0.009 0.000 1.053 20 V CB -0.409 31.409 31.823 -0.007 0.000 0.679 20 V HN 0.271 nan 8.190 nan 0.000 0.458 21 A N 0.898 123.752 122.820 0.057 0.000 1.883 21 A HA -0.141 4.178 4.320 -0.002 0.000 0.217 21 A C 2.193 179.910 177.584 0.222 0.000 1.186 21 A CA 2.384 54.488 52.037 0.112 0.000 0.624 21 A CB -0.807 18.340 19.000 0.246 0.000 0.822 21 A HN 0.637 nan 8.150 nan 0.000 0.444 22 I N 0.013 120.685 120.570 0.171 0.000 2.113 22 I HA -0.351 3.818 4.170 -0.002 0.000 0.242 22 I C 2.218 178.408 176.117 0.121 0.000 1.064 22 I CA 1.852 63.231 61.300 0.131 0.000 1.320 22 I CB -0.582 37.448 38.000 0.050 0.000 1.028 22 I HN 0.327 nan 8.210 nan 0.000 0.406 23 N N 0.234 118.967 118.700 0.055 0.000 2.142 23 N HA -0.200 4.539 4.740 -0.002 0.000 0.186 23 N C 1.770 177.291 175.510 0.018 0.000 1.023 23 N CA 1.006 54.078 53.050 0.035 0.000 0.852 23 N CB -0.346 38.138 38.487 -0.005 0.000 0.998 23 N HN 0.417 nan 8.380 nan 0.000 0.424 24 Q N -0.749 119.014 119.800 -0.061 0.000 2.046 24 Q HA -0.109 4.230 4.340 -0.002 0.000 0.200 24 Q C 1.407 177.235 176.000 -0.287 0.000 0.975 24 Q CA 1.203 56.855 55.803 -0.252 0.000 0.836 24 Q CB -0.077 28.469 28.738 -0.320 0.000 0.896 24 Q HN 0.370 nan 8.270 nan 0.000 0.428 25 Y N -0.705 119.525 120.300 -0.118 0.000 2.181 25 Y HA -0.222 4.327 4.550 -0.001 0.000 0.288 25 Y C 1.938 177.840 175.900 0.003 0.000 1.146 25 Y CA 1.367 59.445 58.100 -0.037 0.000 1.164 25 Y CB -0.523 37.941 38.460 0.005 0.000 0.982 25 Y HN 0.197 nan 8.280 nan 0.000 0.515 26 F N -0.489 119.508 119.950 0.079 0.000 2.095 26 F HA -0.252 4.274 4.527 -0.002 0.000 0.298 26 F C 2.283 178.091 175.800 0.013 0.000 1.104 26 F CA 1.251 59.273 58.000 0.037 0.000 1.232 26 F CB -0.589 38.414 39.000 0.005 0.000 0.987 26 F HN 0.044 nan 8.300 nan 0.000 0.475 27 L N -0.008 121.311 121.223 0.159 0.000 2.017 27 L HA -0.252 4.087 4.340 -0.002 0.000 0.208 27 L C 2.434 179.265 176.870 -0.065 0.000 1.073 27 L CA 1.959 56.815 54.840 0.028 0.000 0.745 27 L CB -1.234 40.827 42.059 0.002 0.000 0.894 27 L HN 0.127 nan 8.230 nan 0.000 0.432 28 H N -0.178 118.793 119.070 -0.164 0.000 2.319 28 H HA -0.086 4.469 4.556 -0.002 0.000 0.299 28 H C 2.219 177.287 175.328 -0.433 0.000 1.092 28 H CA 1.298 57.113 56.048 -0.387 0.000 1.302 28 H CB -0.954 28.680 29.762 -0.214 0.000 1.373 28 H HN 0.483 nan 8.280 nan 0.000 0.497 29 A N 1.616 124.432 122.820 -0.007 0.000 1.873 29 A HA -0.239 4.080 4.320 -0.002 0.000 0.218 29 A C 2.453 179.962 177.584 -0.124 0.000 1.193 29 A CA 1.970 54.014 52.037 0.012 0.000 0.629 29 A CB -0.242 18.687 19.000 -0.119 0.000 0.826 29 A HN 0.215 nan 8.150 nan 0.000 0.447 30 R N -0.845 119.504 120.500 -0.250 0.000 2.115 30 R HA 0.030 4.369 4.340 -0.002 0.000 0.230 30 R C 2.121 178.258 176.300 -0.273 0.000 1.111 30 R CA 1.375 57.339 56.100 -0.228 0.000 0.976 30 R CB -0.893 29.295 30.300 -0.186 0.000 0.870 30 R HN 0.685 nan 8.270 nan 0.000 0.445 31 M N -0.357 118.996 119.600 -0.412 0.000 2.086 31 M HA -0.123 4.356 4.480 -0.002 0.000 0.261 31 M C 1.807 177.617 176.300 -0.817 0.000 1.067 31 M CA 1.648 56.503 55.300 -0.742 0.000 1.116 31 M CB -0.398 31.670 32.600 -0.888 0.000 1.348 31 M HN -0.063 nan 8.290 nan 0.000 0.407 32 F N 0.670 120.399 119.950 -0.368 0.000 2.126 32 F HA -0.206 4.320 4.527 -0.002 0.000 0.299 32 F C 2.466 178.234 175.800 -0.054 0.000 1.096 32 F CA 1.405 59.350 58.000 -0.091 0.000 1.255 32 F CB -1.042 37.987 39.000 0.047 0.000 0.997 32 F HN 0.105 nan 8.300 nan 0.000 0.479 33 K N 0.422 120.863 120.400 0.067 0.000 2.009 33 K HA -0.260 4.059 4.320 -0.002 0.000 0.210 33 K C 2.051 178.652 176.600 0.001 0.000 1.049 33 K CA 1.746 58.042 56.287 0.016 0.000 0.929 33 K CB -0.339 32.127 32.500 -0.055 0.000 0.714 33 K HN 0.117 nan 8.250 nan 0.000 0.440 34 N N -0.163 118.483 118.700 -0.089 0.000 2.205 34 N HA -0.178 4.561 4.740 -0.002 0.000 0.186 34 N C 0.937 176.498 175.510 0.085 0.000 1.015 34 N CA 1.266 54.279 53.050 -0.062 0.000 0.862 34 N CB -0.104 38.277 38.487 -0.176 0.000 0.986 34 N HN 0.312 nan 8.380 nan 0.000 0.429 35 W N 0.111 121.454 121.300 0.070 0.000 3.077 35 W HA 0.344 5.003 4.660 -0.002 0.000 0.245 35 W C 1.561 178.116 176.519 0.061 0.000 1.316 35 W CA 0.872 58.263 57.345 0.075 0.000 1.537 35 W CB -1.114 28.418 29.460 0.119 0.000 1.131 35 W HN 0.318 nan 8.180 nan 0.000 0.695 36 G N -0.268 108.670 108.800 0.230 0.000 2.176 36 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.253 36 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.253 36 G C 0.088 175.064 174.900 0.126 0.000 0.979 36 G CA -0.150 45.035 45.100 0.142 0.000 0.641 36 G HN 0.034 nan 8.290 nan 0.000 0.530 37 L N 1.804 123.138 121.223 0.186 0.000 2.480 37 L HA 0.366 4.705 4.340 -0.002 0.000 0.243 37 L C 1.836 178.745 176.870 0.066 0.000 1.315 37 L CA 0.353 55.263 54.840 0.115 0.000 1.231 37 L CB -0.051 42.113 42.059 0.175 0.000 1.444 37 L HN 0.274 nan 8.230 nan 0.000 0.409 38 K N 0.310 120.732 120.400 0.036 0.000 2.044 38 K HA -0.225 4.094 4.320 -0.002 0.000 0.210 38 K C 1.943 178.547 176.600 0.006 0.000 1.049 38 K CA 1.465 57.763 56.287 0.017 0.000 0.927 38 K CB 0.046 32.547 32.500 0.001 0.000 0.713 38 K HN 0.342 nan 8.250 nan 0.000 0.443 39 R N 0.831 121.323 120.500 -0.014 0.000 2.096 39 R HA -0.145 4.194 4.340 -0.002 0.000 0.235 39 R C 2.108 178.415 176.300 0.012 0.000 1.127 39 R CA 1.086 57.181 56.100 -0.008 0.000 0.968 39 R CB -0.092 30.193 30.300 -0.025 0.000 0.861 39 R HN 0.045 nan 8.270 nan 0.000 0.440 40 L N 1.371 122.575 121.223 -0.032 0.000 2.093 40 L HA -0.103 4.236 4.340 -0.002 0.000 0.208 40 L C 2.037 178.975 176.870 0.114 0.000 1.085 40 L CA 1.781 56.580 54.840 -0.069 0.000 0.755 40 L CB -1.169 40.559 42.059 -0.551 0.000 0.904 40 L HN 0.297 nan 8.230 nan 0.000 0.435 41 N N -0.319 118.472 118.700 0.151 0.000 2.069 41 N HA -0.218 4.522 4.740 -0.002 0.000 0.191 41 N C 1.436 176.988 175.510 0.071 0.000 1.031 41 N CA 1.842 54.979 53.050 0.145 0.000 0.852 41 N CB -0.008 38.514 38.487 0.057 0.000 1.018 41 N HN 0.276 nan 8.380 nan 0.000 0.423 42 D N -0.367 120.061 120.400 0.045 0.000 2.097 42 D HA -0.107 4.532 4.640 -0.002 0.000 0.195 42 D C 2.115 178.507 176.300 0.153 0.000 0.989 42 D CA 1.029 55.086 54.000 0.094 0.000 0.827 42 D CB -0.597 40.256 40.800 0.088 0.000 0.966 42 D HN 0.174 nan 8.370 nan 0.000 0.456 43 V N 1.596 121.499 119.914 -0.018 0.000 2.343 43 V HA -0.184 3.935 4.120 -0.002 0.000 0.247 43 V C 2.373 178.304 176.094 -0.272 0.000 1.051 43 V CA 1.542 63.679 62.300 -0.271 0.000 1.036 43 V CB -0.398 31.000 31.823 -0.709 0.000 0.654 43 V HN 0.168 nan 8.190 nan 0.000 0.451 44 E N -0.639 119.515 120.200 -0.077 0.000 2.106 44 E HA -0.226 4.123 4.350 -0.002 0.000 0.192 44 E C 2.100 178.647 176.600 -0.088 0.000 0.984 44 E CA 1.447 57.849 56.400 0.004 0.000 0.806 44 E CB -0.325 29.579 29.700 0.339 0.000 0.750 44 E HN 0.754 nan 8.360 nan 0.000 0.458 45 Y N 1.661 121.839 120.300 -0.203 0.000 2.114 45 Y HA -0.294 4.255 4.550 -0.002 0.000 0.282 45 Y C 2.162 177.832 175.900 -0.382 0.000 1.165 45 Y CA 2.232 60.141 58.100 -0.318 0.000 1.148 45 Y CB -0.438 37.799 38.460 -0.371 0.000 0.972 45 Y HN 0.152 nan 8.280 nan 0.000 0.504 46 H N -0.243 118.725 119.070 -0.170 0.000 2.353 46 H HA -0.135 4.420 4.556 -0.002 0.000 0.300 46 H C 2.126 177.206 175.328 -0.414 0.000 1.090 46 H CA 1.972 57.852 56.048 -0.279 0.000 1.327 46 H CB -0.172 29.473 29.762 -0.195 0.000 1.383 46 H HN 0.474 nan 8.280 nan 0.000 0.508 47 E N -0.115 119.789 120.200 -0.493 0.000 2.085 47 E HA -0.211 4.138 4.350 -0.002 0.000 0.194 47 E C 2.380 178.572 176.600 -0.679 0.000 0.994 47 E CA 1.118 57.017 56.400 -0.835 0.000 0.801 47 E CB -0.141 28.709 29.700 -1.416 0.000 0.743 47 E HN 0.266 nan 8.360 nan 0.000 0.453 48 S N 0.587 115.978 115.700 -0.514 0.000 2.359 48 S HA -0.170 4.299 4.470 -0.002 0.000 0.223 48 S C 1.990 176.448 174.600 -0.237 0.000 1.039 48 S CA 1.077 59.145 58.200 -0.221 0.000 1.042 48 S CB -0.145 63.027 63.200 -0.047 0.000 0.915 48 S HN 0.156 nan 8.310 nan 0.000 0.439 49 I N 2.072 122.415 120.570 -0.378 0.000 2.208 49 I HA -0.159 4.010 4.170 -0.002 0.000 0.245 49 I C 2.041 178.015 176.117 -0.239 0.000 1.097 49 I CA 1.465 62.578 61.300 -0.311 0.000 1.363 49 I CB -1.748 36.029 38.000 -0.371 0.000 1.051 49 I HN 0.297 nan 8.210 nan 0.000 0.413 50 D N 0.982 121.230 120.400 -0.254 0.000 2.123 50 D HA -0.174 4.465 4.640 -0.002 0.000 0.196 50 D C 2.137 178.137 176.300 -0.500 0.000 0.992 50 D CA 1.080 54.889 54.000 -0.319 0.000 0.833 50 D CB -0.110 40.578 40.800 -0.186 0.000 0.954 50 D HN 0.376 nan 8.370 nan 0.000 0.455 51 E N 0.223 120.273 120.200 -0.249 0.000 2.072 51 E HA -0.093 4.256 4.350 -0.002 0.000 0.191 51 E C 2.323 178.900 176.600 -0.039 0.000 0.985 51 E CA 0.370 56.725 56.400 -0.076 0.000 0.801 51 E CB -0.350 29.422 29.700 0.119 0.000 0.750 51 E HN 0.417 nan 8.360 nan 0.000 0.452 52 M N 0.864 120.419 119.600 -0.074 0.000 2.088 52 M HA -0.243 4.236 4.480 -0.002 0.000 0.256 52 M C 2.257 178.527 176.300 -0.050 0.000 1.071 52 M CA 1.825 57.091 55.300 -0.057 0.000 1.097 52 M CB -0.514 32.030 32.600 -0.094 0.000 1.315 52 M HN 0.005 nan 8.290 nan 0.000 0.406 53 K N -0.813 119.523 120.400 -0.106 0.000 2.097 53 K HA -0.157 4.162 4.320 -0.002 0.000 0.206 53 K C 1.662 178.255 176.600 -0.011 0.000 1.049 53 K CA 1.491 57.733 56.287 -0.075 0.000 0.933 53 K CB -0.429 32.007 32.500 -0.107 0.000 0.717 53 K HN 0.577 nan 8.250 nan 0.000 0.442 54 H N 0.251 119.299 119.070 -0.037 0.000 2.290 54 H HA -0.123 4.432 4.556 -0.002 0.000 0.298 54 H C 2.273 177.571 175.328 -0.051 0.000 1.087 54 H CA 0.809 56.799 56.048 -0.096 0.000 1.291 54 H CB -0.064 29.691 29.762 -0.012 0.000 1.369 54 H HN 0.279 nan 8.280 nan 0.000 0.492 55 A N 1.058 124.006 122.820 0.213 0.000 1.917 55 A HA -0.282 4.037 4.320 -0.002 0.000 0.219 55 A C 2.037 179.714 177.584 0.155 0.000 1.182 55 A CA 2.101 54.281 52.037 0.238 0.000 0.633 55 A CB -0.538 18.551 19.000 0.149 0.000 0.819 55 A HN 0.428 nan 8.150 nan 0.000 0.448 56 D N -0.681 119.763 120.400 0.073 0.000 2.123 56 D HA -0.155 4.484 4.640 -0.002 0.000 0.196 56 D C 2.183 178.501 176.300 0.030 0.000 0.992 56 D CA 1.377 55.403 54.000 0.043 0.000 0.833 56 D CB -0.204 40.604 40.800 0.013 0.000 0.954 56 D HN 0.475 nan 8.370 nan 0.000 0.455 57 R N -1.109 119.376 120.500 -0.025 0.000 2.081 57 R HA -0.163 4.176 4.340 -0.002 0.000 0.235 57 R C 2.431 178.707 176.300 -0.041 0.000 1.131 57 R CA 1.290 57.340 56.100 -0.083 0.000 0.960 57 R CB -0.486 29.698 30.300 -0.193 0.000 0.856 57 R HN 0.343 nan 8.270 nan 0.000 0.436 58 Y N 0.905 121.241 120.300 0.060 0.000 2.145 58 Y HA -0.151 4.399 4.550 -0.001 0.000 0.286 58 Y C 2.243 178.177 175.900 0.057 0.000 1.145 58 Y CA 0.923 59.057 58.100 0.058 0.000 1.148 58 Y CB -0.539 37.955 38.460 0.058 0.000 0.981 58 Y HN -0.023 nan 8.280 nan 0.000 0.507 59 I N 0.079 120.775 120.570 0.210 0.000 2.151 59 I HA -0.346 3.823 4.170 -0.002 0.000 0.243 59 I C 2.201 178.384 176.117 0.111 0.000 1.080 59 I CA 1.791 63.168 61.300 0.129 0.000 1.339 59 I CB -0.442 37.614 38.000 0.092 0.000 1.039 59 I HN 0.311 nan 8.210 nan 0.000 0.409 60 E N 0.136 120.393 120.200 0.095 0.000 2.072 60 E HA -0.248 4.101 4.350 -0.002 0.000 0.191 60 E C 2.246 178.922 176.600 0.128 0.000 0.985 60 E CA 0.854 57.306 56.400 0.087 0.000 0.801 60 E CB -0.063 29.665 29.700 0.046 0.000 0.750 60 E HN 0.228 nan 8.360 nan 0.000 0.452 61 R N 1.239 121.824 120.500 0.141 0.000 2.066 61 R HA -0.082 4.257 4.340 -0.002 0.000 0.232 61 R C 2.054 178.477 176.300 0.206 0.000 1.131 61 R CA 1.167 57.383 56.100 0.193 0.000 0.955 61 R CB -0.482 29.926 30.300 0.180 0.000 0.851 61 R HN 0.138 nan 8.270 nan 0.000 0.432 62 I N 0.112 120.781 120.570 0.165 0.000 2.163 62 I HA -0.300 3.869 4.170 -0.002 0.000 0.243 62 I C 1.713 177.888 176.117 0.097 0.000 1.085 62 I CA 0.859 62.229 61.300 0.117 0.000 1.347 62 I CB -0.364 37.693 38.000 0.095 0.000 1.044 62 I HN 0.152 nan 8.210 nan 0.000 0.408 63 L N 0.013 121.301 121.223 0.107 0.000 2.012 63 L HA -0.253 4.086 4.340 -0.002 0.000 0.210 63 L C 2.405 179.350 176.870 0.126 0.000 1.073 63 L CA 1.931 56.829 54.840 0.096 0.000 0.748 63 L CB -1.455 40.661 42.059 0.095 0.000 0.891 63 L HN 0.219 nan 8.230 nan 0.000 0.431 64 F N -0.312 119.657 119.950 0.032 0.000 2.126 64 F HA -0.213 4.313 4.527 -0.001 0.000 0.299 64 F C 2.024 177.841 175.800 0.029 0.000 1.096 64 F CA 1.149 59.166 58.000 0.028 0.000 1.255 64 F CB -0.270 38.748 39.000 0.029 0.000 0.997 64 F HN 0.017 nan 8.300 nan 0.000 0.479 65 L N 1.080 122.240 121.223 -0.105 0.000 2.675 65 L HA -0.006 4.333 4.340 -0.002 0.000 0.238 65 L C 0.777 177.569 176.870 -0.131 0.000 1.155 65 L CA 0.852 55.580 54.840 -0.186 0.000 0.881 65 L CB -1.650 40.402 42.059 -0.011 0.000 1.008 65 L HN 0.314 nan 8.230 nan 0.000 0.443 66 E N -1.662 118.480 120.200 -0.097 0.000 2.957 66 E HA -0.184 4.165 4.350 -0.002 0.000 0.287 66 E C 0.859 177.443 176.600 -0.027 0.000 0.976 66 E CA 0.371 56.734 56.400 -0.061 0.000 0.907 66 E CB -1.651 27.998 29.700 -0.085 0.000 1.456 66 E HN 0.573 nan 8.360 nan 0.000 0.421 67 G N -0.043 108.753 108.800 -0.007 0.000 2.568 67 G HA2 0.688 4.647 3.960 -0.002 0.000 0.293 67 G HA3 0.688 4.647 3.960 -0.002 0.000 0.293 67 G C -0.578 174.328 174.900 0.009 0.000 1.347 67 G CA -0.770 44.331 45.100 0.001 0.000 1.039 67 G HN 0.022 nan 8.290 nan 0.000 0.523 68 L N 1.011 122.238 121.223 0.006 0.000 2.319 68 L HA 0.354 4.693 4.340 -0.002 0.000 0.281 68 L C -2.211 174.666 176.870 0.011 0.000 1.005 68 L CA -1.591 53.254 54.840 0.009 0.000 0.828 68 L CB 2.682 44.740 42.059 -0.000 0.000 1.227 68 L HN 0.257 nan 8.230 nan 0.000 0.415 69 P HA 0.032 nan 4.420 nan 0.000 0.267 69 P C -0.980 176.325 177.300 0.010 0.000 1.205 69 P CA -0.175 62.940 63.100 0.025 0.000 0.765 69 P CB 0.408 32.132 31.700 0.040 0.000 0.828 70 N N 3.619 122.319 118.700 -0.000 0.000 2.558 70 N HA 0.115 4.854 4.740 -0.002 0.000 0.233 70 N C -0.037 175.471 175.510 -0.003 0.000 1.038 70 N CA -0.027 53.018 53.050 -0.007 0.000 0.934 70 N CB -0.193 38.282 38.487 -0.020 0.000 1.175 70 N HN 0.317 nan 8.380 nan 0.000 0.512 71 L N 2.134 123.358 121.223 0.001 0.000 2.791 71 L HA 0.191 4.530 4.340 -0.002 0.000 0.239 71 L C 1.354 178.221 176.870 -0.005 0.000 1.203 71 L CA 0.005 54.846 54.840 0.002 0.000 1.002 71 L CB 0.247 42.309 42.059 0.006 0.000 1.295 71 L HN 0.444 nan 8.230 nan 0.000 0.504 72 Q N 0.083 119.878 119.800 -0.008 0.000 2.396 72 Q HA 0.063 4.402 4.340 -0.002 0.000 0.220 72 Q C 0.017 176.010 176.000 -0.012 0.000 0.900 72 Q CA 0.678 56.475 55.803 -0.010 0.000 0.925 72 Q CB 0.725 29.457 28.738 -0.011 0.000 1.065 72 Q HN 0.222 nan 8.270 nan 0.000 0.535 73 D N 1.250 121.642 120.400 -0.014 0.000 2.380 73 D HA 0.165 4.804 4.640 -0.002 0.000 0.230 73 D C -0.789 175.503 176.300 -0.013 0.000 1.154 73 D CA -0.027 53.964 54.000 -0.015 0.000 0.859 73 D CB 0.880 41.668 40.800 -0.019 0.000 1.045 73 D HN 0.260 nan 8.370 nan 0.000 0.495 74 L N 2.347 123.563 121.223 -0.012 0.000 2.264 74 L HA 0.398 4.737 4.340 -0.002 0.000 0.289 74 L C 1.065 177.928 176.870 -0.011 0.000 1.044 74 L CA -0.443 54.391 54.840 -0.010 0.000 0.807 74 L CB 1.219 43.271 42.059 -0.011 0.000 1.192 74 L HN 0.329 nan 8.230 nan 0.000 0.425 75 G N 3.289 112.084 108.800 -0.009 0.000 2.583 75 G HA2 0.049 4.008 3.960 -0.002 0.000 0.275 75 G HA3 0.049 4.008 3.960 -0.002 0.000 0.275 75 G C -0.466 174.428 174.900 -0.010 0.000 1.342 75 G CA -0.499 44.595 45.100 -0.010 0.000 1.030 75 G HN 0.663 nan 8.290 nan 0.000 0.520 76 K N -0.509 119.885 120.400 -0.009 0.000 2.248 76 K HA 0.421 4.740 4.320 -0.002 0.000 0.281 76 K C -0.554 176.039 176.600 -0.013 0.000 1.054 76 K CA -0.523 55.759 56.287 -0.009 0.000 0.903 76 K CB 0.914 33.411 32.500 -0.005 0.000 1.077 76 K HN 0.078 nan 8.250 nan 0.000 0.474 77 L N 3.675 124.887 121.223 -0.017 0.000 2.416 77 L HA 0.220 4.559 4.340 -0.002 0.000 0.272 77 L C -0.073 176.788 176.870 -0.015 0.000 1.161 77 L CA 0.355 55.178 54.840 -0.029 0.000 0.845 77 L CB 0.519 42.556 42.059 -0.036 0.000 1.119 77 L HN 0.806 nan 8.230 nan 0.000 0.464 78 N N 3.195 121.887 118.700 -0.013 0.000 2.706 78 N HA 0.240 4.979 4.740 -0.002 0.000 0.240 78 N C 0.642 176.191 175.510 0.066 0.000 1.039 78 N CA -0.353 52.710 53.050 0.021 0.000 0.888 78 N CB 0.435 38.935 38.487 0.022 0.000 1.128 78 N HN 0.385 nan 8.380 nan 0.000 0.512 79 I N 1.353 121.973 120.570 0.083 0.000 2.163 79 I HA 0.163 4.332 4.170 -0.002 0.000 0.240 79 I C 1.399 177.651 176.117 0.224 0.000 1.081 79 I CA 1.475 62.886 61.300 0.185 0.000 1.353 79 I CB -1.895 36.166 38.000 0.103 0.000 1.054 79 I HN 0.692 nan 8.210 nan 0.000 0.407 80 G N 1.075 109.944 108.800 0.115 0.000 2.712 80 G HA2 -0.159 3.800 3.960 -0.002 0.000 0.686 80 G HA3 -0.159 3.800 3.960 -0.002 0.000 0.686 80 G C 0.269 175.222 174.900 0.089 0.000 1.321 80 G CA -0.246 44.903 45.100 0.081 0.000 0.813 80 G HN 0.290 nan 8.290 nan 0.000 0.599 81 E N 0.048 120.304 120.200 0.093 0.000 2.372 81 E HA 0.124 4.473 4.350 -0.002 0.000 0.201 81 E C 0.770 177.467 176.600 0.162 0.000 0.938 81 E CA 1.379 57.855 56.400 0.125 0.000 0.944 81 E CB 0.634 30.380 29.700 0.076 0.000 0.937 81 E HN 0.819 nan 8.360 nan 0.000 0.495 82 D N -1.649 118.819 120.400 0.114 0.000 2.533 82 D HA 0.201 4.840 4.640 -0.002 0.000 0.247 82 D C 1.115 177.519 176.300 0.173 0.000 1.056 82 D CA -0.788 53.261 54.000 0.082 0.000 1.054 82 D CB 1.249 42.043 40.800 -0.009 0.000 1.400 82 D HN -0.330 nan 8.370 nan 0.000 0.533 83 V N -0.108 119.931 119.914 0.208 0.000 2.250 83 V HA -0.297 3.822 4.120 -0.002 0.000 0.250 83 V C 2.345 178.551 176.094 0.187 0.000 1.060 83 V CA 2.512 65.020 62.300 0.348 0.000 1.030 83 V CB -0.832 31.160 31.823 0.282 0.000 0.643 83 V HN 0.782 nan 8.190 nan 0.000 0.445 84 E N -0.359 119.878 120.200 0.062 0.000 2.072 84 E HA -0.260 4.090 4.350 -0.002 0.000 0.191 84 E C 2.325 178.938 176.600 0.022 0.000 0.985 84 E CA 1.397 57.796 56.400 -0.002 0.000 0.801 84 E CB -0.124 29.548 29.700 -0.048 0.000 0.750 84 E HN 0.690 nan 8.360 nan 0.000 0.452 85 E N -0.100 120.121 120.200 0.034 0.000 2.077 85 E HA -0.219 4.130 4.350 -0.002 0.000 0.193 85 E C 2.096 178.720 176.600 0.040 0.000 0.989 85 E CA 1.281 57.702 56.400 0.035 0.000 0.800 85 E CB -0.004 29.719 29.700 0.038 0.000 0.746 85 E HN 0.325 nan 8.360 nan 0.000 0.452 86 M N -0.018 119.592 119.600 0.016 0.000 2.065 86 M HA -0.211 4.268 4.480 -0.002 0.000 0.259 86 M C 2.200 178.520 176.300 0.033 0.000 1.069 86 M CA 1.132 56.345 55.300 -0.144 0.000 1.110 86 M CB -0.232 32.112 32.600 -0.427 0.000 1.328 86 M HN 0.145 nan 8.290 nan 0.000 0.405 87 L N 0.151 121.454 121.223 0.133 0.000 2.083 87 L HA -0.164 4.175 4.340 -0.002 0.000 0.209 87 L C 2.453 179.384 176.870 0.103 0.000 1.083 87 L CA 1.838 56.773 54.840 0.157 0.000 0.752 87 L CB -0.953 41.154 42.059 0.081 0.000 0.899 87 L HN 0.237 nan 8.230 nan 0.000 0.433 88 R N -1.284 119.251 120.500 0.059 0.000 2.081 88 R HA -0.102 4.237 4.340 -0.002 0.000 0.235 88 R C 2.299 178.637 176.300 0.063 0.000 1.131 88 R CA 1.432 57.560 56.100 0.047 0.000 0.960 88 R CB -0.459 29.855 30.300 0.024 0.000 0.856 88 R HN 0.315 nan 8.270 nan 0.000 0.436 89 S N 1.147 116.897 115.700 0.084 0.000 2.370 89 S HA -0.151 4.318 4.470 -0.002 0.000 0.226 89 S C 1.277 175.911 174.600 0.057 0.000 1.033 89 S CA 1.557 59.805 58.200 0.081 0.000 1.011 89 S CB -0.278 62.995 63.200 0.122 0.000 0.852 89 S HN 0.303 nan 8.310 nan 0.000 0.457 90 D N 1.346 121.800 120.400 0.090 0.000 2.097 90 D HA -0.063 4.576 4.640 -0.002 0.000 0.195 90 D C 1.931 178.267 176.300 0.060 0.000 0.989 90 D CA 0.607 54.606 54.000 -0.001 0.000 0.827 90 D CB -0.610 40.239 40.800 0.083 0.000 0.966 90 D HN 0.206 nan 8.370 nan 0.000 0.456 91 L N 1.071 122.358 121.223 0.107 0.000 2.042 91 L HA -0.139 4.200 4.340 -0.002 0.000 0.210 91 L C 2.126 179.042 176.870 0.077 0.000 1.076 91 L CA 1.891 56.794 54.840 0.107 0.000 0.749 91 L CB -0.925 41.182 42.059 0.080 0.000 0.893 91 L HN -0.002 nan 8.230 nan 0.000 0.432 92 A N -0.736 122.116 122.820 0.053 0.000 1.877 92 A HA -0.204 4.115 4.320 -0.002 0.000 0.216 92 A C 2.372 179.979 177.584 0.037 0.000 1.186 92 A CA 1.963 54.024 52.037 0.041 0.000 0.620 92 A CB -0.956 18.063 19.000 0.031 0.000 0.822 92 A HN 0.498 nan 8.150 nan 0.000 0.443 93 L N -0.563 120.673 121.223 0.023 0.000 2.012 93 L HA -0.214 4.125 4.340 -0.002 0.000 0.210 93 L C 2.743 179.647 176.870 0.057 0.000 1.073 93 L CA 1.662 56.512 54.840 0.016 0.000 0.748 93 L CB -0.388 41.648 42.059 -0.038 0.000 0.891 93 L HN 0.444 nan 8.230 nan 0.000 0.431 94 E N -0.413 119.842 120.200 0.091 0.000 2.077 94 E HA -0.222 4.127 4.350 -0.002 0.000 0.193 94 E C 2.185 178.848 176.600 0.105 0.000 0.989 94 E CA 0.923 57.409 56.400 0.144 0.000 0.800 94 E CB -0.253 29.575 29.700 0.213 0.000 0.746 94 E HN 0.294 nan 8.360 nan 0.000 0.452 95 L N 1.635 122.909 121.223 0.084 0.000 2.042 95 L HA -0.195 4.144 4.340 -0.002 0.000 0.210 95 L C 1.756 178.657 176.870 0.051 0.000 1.076 95 L CA 1.757 56.635 54.840 0.063 0.000 0.749 95 L CB -1.017 41.074 42.059 0.054 0.000 0.893 95 L HN 0.052 nan 8.230 nan 0.000 0.432 96 D N -1.287 119.141 120.400 0.047 0.000 2.097 96 D HA -0.147 4.492 4.640 -0.002 0.000 0.195 96 D C 2.163 178.490 176.300 0.045 0.000 0.989 96 D CA 1.351 55.375 54.000 0.040 0.000 0.827 96 D CB -0.307 40.513 40.800 0.033 0.000 0.966 96 D HN 0.387 nan 8.370 nan 0.000 0.456 97 G N 0.481 109.317 108.800 0.059 0.000 2.446 97 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.217 97 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.217 97 G C 1.674 176.608 174.900 0.057 0.000 1.168 97 G CA 1.040 46.180 45.100 0.066 0.000 0.771 97 G HN 0.365 nan 8.290 nan 0.000 0.551 98 A N 0.681 123.534 122.820 0.056 0.000 1.908 98 A HA -0.060 4.259 4.320 -0.002 0.000 0.218 98 A C 2.213 179.814 177.584 0.029 0.000 1.181 98 A CA 2.227 54.288 52.037 0.041 0.000 0.627 98 A CB -0.490 18.536 19.000 0.044 0.000 0.818 98 A HN 0.417 nan 8.150 nan 0.000 0.445 99 K N -0.327 120.092 120.400 0.031 0.000 2.020 99 K HA -0.233 4.086 4.320 -0.002 0.000 0.212 99 K C 1.776 178.389 176.600 0.021 0.000 1.050 99 K CA 1.833 58.135 56.287 0.024 0.000 0.929 99 K CB -0.269 32.247 32.500 0.027 0.000 0.714 99 K HN 0.476 nan 8.250 nan 0.000 0.443 100 N N 1.010 119.727 118.700 0.029 0.000 2.149 100 N HA -0.180 4.559 4.740 -0.002 0.000 0.188 100 N C 1.947 177.459 175.510 0.003 0.000 1.019 100 N CA 1.115 54.185 53.050 0.032 0.000 0.857 100 N CB -0.338 38.176 38.487 0.046 0.000 0.997 100 N HN 0.209 nan 8.380 nan 0.000 0.426 101 L N 1.002 122.230 121.223 0.008 0.000 2.012 101 L HA -0.139 4.200 4.340 -0.002 0.000 0.210 101 L C 2.530 179.380 176.870 -0.035 0.000 1.073 101 L CA 1.229 56.066 54.840 -0.005 0.000 0.748 101 L CB -0.229 41.840 42.059 0.017 0.000 0.891 101 L HN 0.118 nan 8.230 nan 0.000 0.431 102 R N -0.460 120.027 120.500 -0.022 0.000 2.103 102 R HA -0.240 4.099 4.340 -0.002 0.000 0.242 102 R C 2.237 178.504 176.300 -0.054 0.000 1.142 102 R CA 1.811 57.894 56.100 -0.028 0.000 0.960 102 R CB -0.364 29.931 30.300 -0.010 0.000 0.858 102 R HN 0.431 nan 8.270 nan 0.000 0.439 103 E N 0.413 120.573 120.200 -0.066 0.000 2.031 103 E HA -0.189 4.160 4.350 -0.002 0.000 0.193 103 E C 2.009 178.431 176.600 -0.297 0.000 0.994 103 E CA 1.169 57.505 56.400 -0.107 0.000 0.800 103 E CB -0.052 29.622 29.700 -0.045 0.000 0.752 103 E HN 0.373 nan 8.360 nan 0.000 0.447 104 A N 1.120 123.674 122.820 -0.444 0.000 1.908 104 A HA -0.179 4.140 4.320 -0.002 0.000 0.218 104 A C 2.161 179.573 177.584 -0.288 0.000 1.181 104 A CA 1.350 52.978 52.037 -0.682 0.000 0.627 104 A CB -0.670 18.085 19.000 -0.409 0.000 0.818 104 A HN 0.327 nan 8.150 nan 0.000 0.445 105 I N -0.335 120.148 120.570 -0.145 0.000 2.163 105 I HA -0.242 3.927 4.170 -0.002 0.000 0.243 105 I C 2.755 178.826 176.117 -0.078 0.000 1.085 105 I CA 1.243 62.498 61.300 -0.074 0.000 1.347 105 I CB -0.792 37.185 38.000 -0.040 0.000 1.044 105 I HN 0.403 nan 8.210 nan 0.000 0.408 106 G N -0.093 108.661 108.800 -0.076 0.000 2.446 106 G HA2 -0.346 3.613 3.960 -0.002 0.000 0.217 106 G HA3 -0.346 3.613 3.960 -0.002 0.000 0.217 106 G C 1.644 176.499 174.900 -0.075 0.000 1.168 106 G CA 0.974 46.038 45.100 -0.060 0.000 0.771 106 G HN 0.356 nan 8.290 nan 0.000 0.551 107 Y N 1.975 122.167 120.300 -0.180 0.000 2.114 107 Y HA -0.026 4.523 4.550 -0.001 0.000 0.284 107 Y C 3.004 178.831 175.900 -0.122 0.000 1.143 107 Y CA 1.599 59.618 58.100 -0.135 0.000 1.135 107 Y CB -0.533 37.833 38.460 -0.156 0.000 0.980 107 Y HN 0.257 nan 8.280 nan 0.000 0.499 108 A N -0.114 122.620 122.820 -0.143 0.000 1.948 108 A HA -0.277 4.042 4.320 -0.002 0.000 0.220 108 A C 2.201 179.585 177.584 -0.333 0.000 1.177 108 A CA 2.084 54.008 52.037 -0.187 0.000 0.636 108 A CB -1.128 17.833 19.000 -0.065 0.000 0.815 108 A HN 0.670 nan 8.150 nan 0.000 0.449 109 D N 0.017 120.256 120.400 -0.268 0.000 2.097 109 D HA -0.169 4.470 4.640 -0.002 0.000 0.195 109 D C 2.329 178.360 176.300 -0.448 0.000 0.989 109 D CA 2.098 55.927 54.000 -0.285 0.000 0.827 109 D CB -0.026 40.712 40.800 -0.104 0.000 0.966 109 D HN 0.529 nan 8.370 nan 0.000 0.456 110 S N 0.402 115.857 115.700 -0.407 0.000 2.382 110 S HA -0.160 4.310 4.470 -0.002 0.000 0.228 110 S C 2.161 176.453 174.600 -0.512 0.000 1.027 110 S CA 1.538 59.484 58.200 -0.422 0.000 0.991 110 S CB -0.858 62.158 63.200 -0.307 0.000 0.823 110 S HN 0.232 nan 8.310 nan 0.000 0.469 111 V N -1.665 117.907 119.914 -0.570 0.000 3.636 111 V HA 0.307 4.426 4.120 -0.002 0.000 0.279 111 V C 0.434 176.370 176.094 -0.263 0.000 1.263 111 V CA 0.405 62.497 62.300 -0.348 0.000 1.182 111 V CB -2.332 29.297 31.823 -0.323 0.000 0.955 111 V HN 0.619 nan 8.190 nan 0.000 0.443 112 H N -0.997 117.793 119.070 -0.468 0.000 2.958 112 H HA -0.157 4.398 4.556 -0.002 0.000 0.274 112 H C 0.483 175.346 175.328 -0.775 0.000 1.184 112 H CA 1.159 56.736 56.048 -0.786 0.000 1.143 112 H CB -2.063 27.499 29.762 -0.333 0.000 1.297 112 H HN 0.665 nan 8.280 nan 0.000 0.356 113 D N 0.130 120.232 120.400 -0.496 0.000 2.713 113 D HA 0.044 4.684 4.640 -0.002 0.000 0.229 113 D C 0.697 176.862 176.300 -0.225 0.000 1.136 113 D CA -0.167 53.688 54.000 -0.242 0.000 1.010 113 D CB -0.392 40.345 40.800 -0.104 0.000 1.084 113 D HN 0.361 nan 8.370 nan 0.000 0.495 114 Y N 0.380 120.697 120.300 0.029 0.000 2.224 114 Y HA -0.205 4.345 4.550 -0.000 0.000 0.289 114 Y C 2.420 178.333 175.900 0.021 0.000 1.146 114 Y CA 0.531 58.640 58.100 0.015 0.000 1.182 114 Y CB -0.587 37.886 38.460 0.023 0.000 0.983 114 Y HN 0.155 nan 8.280 nan 0.000 0.524 115 V N -1.019 118.995 119.914 0.167 0.000 2.295 115 V HA -0.284 3.835 4.120 -0.002 0.000 0.246 115 V C 2.274 178.418 176.094 0.083 0.000 1.049 115 V CA 2.130 64.495 62.300 0.108 0.000 1.024 115 V CB -0.937 30.947 31.823 0.101 0.000 0.648 115 V HN 0.351 nan 8.190 nan 0.000 0.447 116 S N -0.585 115.165 115.700 0.084 0.000 2.370 116 S HA -0.241 4.228 4.470 -0.002 0.000 0.226 116 S C 2.082 176.721 174.600 0.065 0.000 1.033 116 S CA 1.775 60.026 58.200 0.085 0.000 1.011 116 S CB -0.412 62.847 63.200 0.097 0.000 0.852 116 S HN 0.530 nan 8.310 nan 0.000 0.457 117 R N 1.184 121.711 120.500 0.046 0.000 2.080 117 R HA -0.166 4.173 4.340 -0.002 0.000 0.236 117 R C 1.541 177.867 176.300 0.043 0.000 1.137 117 R CA 2.048 58.171 56.100 0.039 0.000 0.943 117 R CB -0.458 29.869 30.300 0.046 0.000 0.846 117 R HN 0.246 nan 8.270 nan 0.000 0.431 118 D N 0.304 120.738 120.400 0.057 0.000 2.123 118 D HA -0.224 4.415 4.640 -0.002 0.000 0.196 118 D C 1.832 178.135 176.300 0.004 0.000 0.992 118 D CA 1.446 55.465 54.000 0.032 0.000 0.833 118 D CB -0.223 40.599 40.800 0.037 0.000 0.954 118 D HN 0.276 nan 8.370 nan 0.000 0.455 119 M N -0.341 119.260 119.600 0.003 0.000 2.089 119 M HA -0.242 4.237 4.480 -0.002 0.000 0.257 119 M C 1.926 178.191 176.300 -0.058 0.000 1.071 119 M CA 1.534 56.813 55.300 -0.035 0.000 1.096 119 M CB -0.037 32.548 32.600 -0.026 0.000 1.330 119 M HN 0.024 nan 8.290 nan 0.000 0.403 120 M N -0.346 119.250 119.600 -0.006 0.000 2.175 120 M HA -0.168 4.311 4.480 -0.002 0.000 0.264 120 M C 2.021 178.306 176.300 -0.026 0.000 1.063 120 M CA 1.436 56.739 55.300 0.006 0.000 1.119 120 M CB -0.533 32.104 32.600 0.061 0.000 1.377 120 M HN 0.346 nan 8.290 nan 0.000 0.415 121 I N 0.267 120.826 120.570 -0.018 0.000 2.264 121 I HA -0.276 3.893 4.170 -0.002 0.000 0.248 121 I C 2.171 178.263 176.117 -0.041 0.000 1.111 121 I CA 1.421 62.707 61.300 -0.023 0.000 1.382 121 I CB -0.537 37.458 38.000 -0.009 0.000 1.060 121 I HN 0.373 nan 8.210 nan 0.000 0.418 122 E N 1.085 121.254 120.200 -0.051 0.000 2.058 122 E HA -0.219 4.130 4.350 -0.002 0.000 0.194 122 E C 2.297 178.830 176.600 -0.111 0.000 0.997 122 E CA 1.417 57.779 56.400 -0.064 0.000 0.801 122 E CB -0.128 29.535 29.700 -0.061 0.000 0.746 122 E HN 0.494 nan 8.360 nan 0.000 0.450 123 I N 0.796 121.250 120.570 -0.195 0.000 2.226 123 I HA -0.254 3.916 4.170 -0.002 0.000 0.245 123 I C 2.502 178.485 176.117 -0.222 0.000 1.100 123 I CA 0.493 61.567 61.300 -0.377 0.000 1.374 123 I CB -0.194 37.499 38.000 -0.512 0.000 1.057 123 I HN 0.135 nan 8.210 nan 0.000 0.413 124 L N 1.151 122.307 121.223 -0.112 0.000 2.042 124 L HA -0.216 4.123 4.340 -0.002 0.000 0.210 124 L C 2.631 179.470 176.870 -0.052 0.000 1.076 124 L CA 1.789 56.594 54.840 -0.059 0.000 0.749 124 L CB -0.718 41.324 42.059 -0.028 0.000 0.893 124 L HN 0.111 nan 8.230 nan 0.000 0.432 125 R N -0.587 119.883 120.500 -0.050 0.000 2.083 125 R HA -0.184 4.155 4.340 -0.002 0.000 0.237 125 R C 1.883 178.154 176.300 -0.047 0.000 1.137 125 R CA 1.941 58.020 56.100 -0.034 0.000 0.951 125 R CB -0.351 29.934 30.300 -0.025 0.000 0.851 125 R HN 0.438 nan 8.270 nan 0.000 0.434 126 D N 0.456 120.816 120.400 -0.067 0.000 2.123 126 D HA -0.167 4.472 4.640 -0.002 0.000 0.196 126 D C 1.865 177.987 176.300 -0.297 0.000 0.992 126 D CA 1.112 55.047 54.000 -0.109 0.000 0.833 126 D CB -0.205 40.607 40.800 0.020 0.000 0.954 126 D HN 0.297 nan 8.370 nan 0.000 0.455 127 E N 1.022 121.099 120.200 -0.204 0.000 2.077 127 E HA -0.149 4.200 4.350 -0.002 0.000 0.193 127 E C 2.030 178.606 176.600 -0.040 0.000 0.989 127 E CA 0.602 56.910 56.400 -0.153 0.000 0.800 127 E CB -0.317 29.378 29.700 -0.009 0.000 0.746 127 E HN 0.523 nan 8.360 nan 0.000 0.452 128 E N 0.240 120.433 120.200 -0.012 0.000 2.118 128 E HA -0.146 4.203 4.350 -0.002 0.000 0.195 128 E C 2.127 178.767 176.600 0.067 0.000 0.992 128 E CA 0.987 57.408 56.400 0.035 0.000 0.804 128 E CB -0.265 29.450 29.700 0.026 0.000 0.741 128 E HN 0.322 nan 8.360 nan 0.000 0.458 129 G N 0.452 109.275 108.800 0.040 0.000 2.418 129 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.217 129 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.217 129 G C 1.096 176.143 174.900 0.245 0.000 1.158 129 G CA 1.036 46.201 45.100 0.108 0.000 0.771 129 G HN 0.382 nan 8.290 nan 0.000 0.545 130 H N 0.053 119.229 119.070 0.176 0.000 2.387 130 H HA 0.039 4.594 4.556 -0.001 0.000 0.299 130 H C 2.630 178.137 175.328 0.299 0.000 1.090 130 H CA 0.640 56.841 56.048 0.255 0.000 1.332 130 H CB 0.036 29.958 29.762 0.267 0.000 1.386 130 H HN 0.301 nan 8.280 nan 0.000 0.516 131 I N 0.842 121.606 120.570 0.325 0.000 2.163 131 I HA -0.291 3.878 4.170 -0.002 0.000 0.243 131 I C 2.383 178.617 176.117 0.196 0.000 1.085 131 I CA 1.432 62.870 61.300 0.229 0.000 1.347 131 I CB -0.198 37.891 38.000 0.150 0.000 1.044 131 I HN 0.260 nan 8.210 nan 0.000 0.408 132 D N 0.047 120.559 120.400 0.186 0.000 2.104 132 D HA -0.272 4.367 4.640 -0.002 0.000 0.194 132 D C 1.884 178.294 176.300 0.184 0.000 0.994 132 D CA 1.378 55.471 54.000 0.155 0.000 0.830 132 D CB -0.228 40.658 40.800 0.144 0.000 0.959 132 D HN 0.405 nan 8.370 nan 0.000 0.452 133 W N 0.838 122.206 121.300 0.112 0.000 2.354 133 W HA -0.130 4.529 4.660 -0.002 0.000 0.315 133 W C 2.186 178.771 176.519 0.109 0.000 1.206 133 W CA 1.508 58.916 57.345 0.105 0.000 1.290 133 W CB -0.658 28.869 29.460 0.112 0.000 1.152 133 W HN 0.020 nan 8.180 nan 0.000 0.489 134 L N 0.504 121.806 121.223 0.133 0.000 2.012 134 L HA -0.258 4.081 4.340 -0.002 0.000 0.210 134 L C 2.493 179.280 176.870 -0.138 0.000 1.073 134 L CA 2.077 56.874 54.840 -0.072 0.000 0.748 134 L CB -1.034 41.130 42.059 0.175 0.000 0.891 134 L HN 0.060 nan 8.230 nan 0.000 0.431 135 E N -0.576 119.600 120.200 -0.040 0.000 2.058 135 E HA -0.205 4.144 4.350 -0.002 0.000 0.194 135 E C 2.120 178.658 176.600 -0.104 0.000 0.997 135 E CA 1.850 58.218 56.400 -0.053 0.000 0.801 135 E CB -0.277 29.419 29.700 -0.006 0.000 0.746 135 E HN 0.474 nan 8.360 nan 0.000 0.450 136 T N 1.511 115.995 114.554 -0.116 0.000 2.746 136 T HA -0.150 4.199 4.350 -0.002 0.000 0.267 136 T C 1.624 176.206 174.700 -0.197 0.000 1.039 136 T CA 1.129 63.154 62.100 -0.125 0.000 1.142 136 T CB -0.160 68.657 68.868 -0.084 0.000 0.866 136 T HN 0.127 nan 8.240 nan 0.000 0.444 137 E N 1.259 121.244 120.200 -0.359 0.000 2.058 137 E HA -0.062 4.287 4.350 -0.002 0.000 0.194 137 E C 2.367 178.764 176.600 -0.338 0.000 0.997 137 E CA 0.866 57.055 56.400 -0.351 0.000 0.801 137 E CB -0.601 28.754 29.700 -0.575 0.000 0.746 137 E HN 0.461 nan 8.360 nan 0.000 0.450 138 L N 0.938 121.989 121.223 -0.286 0.000 2.079 138 L HA -0.228 4.111 4.340 -0.002 0.000 0.210 138 L C 2.045 178.794 176.870 -0.201 0.000 1.081 138 L CA 1.345 56.041 54.840 -0.239 0.000 0.752 138 L CB -0.380 41.588 42.059 -0.152 0.000 0.896 138 L HN 0.028 nan 8.230 nan 0.000 0.433 139 D N -0.496 119.813 120.400 -0.151 0.000 2.117 139 D HA -0.159 4.481 4.640 -0.002 0.000 0.198 139 D C 2.091 178.324 176.300 -0.111 0.000 0.982 139 D CA 0.747 54.682 54.000 -0.110 0.000 0.828 139 D CB -0.015 40.741 40.800 -0.073 0.000 0.967 139 D HN 0.007 nan 8.370 nan 0.000 0.464 140 L N 0.673 121.827 121.223 -0.115 0.000 2.079 140 L HA -0.108 4.231 4.340 -0.002 0.000 0.210 140 L C 2.069 178.872 176.870 -0.112 0.000 1.081 140 L CA 1.209 56.013 54.840 -0.060 0.000 0.752 140 L CB -0.740 41.332 42.059 0.022 0.000 0.896 140 L HN 0.184 nan 8.230 nan 0.000 0.433 141 I N -0.826 119.538 120.570 -0.344 0.000 2.151 141 I HA -0.362 3.807 4.170 -0.002 0.000 0.243 141 I C 2.495 178.506 176.117 -0.177 0.000 1.080 141 I CA 1.090 62.148 61.300 -0.404 0.000 1.339 141 I CB -0.423 37.227 38.000 -0.583 0.000 1.039 141 I HN 0.351 nan 8.210 nan 0.000 0.409 142 Q N 1.273 120.987 119.800 -0.143 0.000 2.050 142 Q HA -0.183 4.156 4.340 -0.002 0.000 0.202 142 Q C 2.112 178.080 176.000 -0.054 0.000 0.980 142 Q CA 1.573 57.325 55.803 -0.085 0.000 0.840 142 Q CB -0.573 28.123 28.738 -0.071 0.000 0.898 142 Q HN 0.549 nan 8.270 nan 0.000 0.424 143 K N 0.757 121.130 120.400 -0.046 0.000 2.025 143 K HA -0.036 4.283 4.320 -0.002 0.000 0.207 143 K C 2.195 178.791 176.600 -0.008 0.000 1.049 143 K CA 1.664 57.938 56.287 -0.023 0.000 0.933 143 K CB -0.188 32.302 32.500 -0.017 0.000 0.714 143 K HN 0.336 nan 8.250 nan 0.000 0.438 144 M N -1.113 118.491 119.600 0.007 0.000 2.502 144 M HA 0.257 4.736 4.480 -0.002 0.000 0.243 144 M C 0.304 176.619 176.300 0.024 0.000 1.130 144 M CA 0.493 55.808 55.300 0.025 0.000 1.055 144 M CB 0.553 33.184 32.600 0.051 0.000 1.457 144 M HN 0.065 nan 8.290 nan 0.000 0.488 145 G N 1.796 110.601 108.800 0.009 0.000 2.721 145 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.686 145 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.686 145 G C -0.362 174.557 174.900 0.032 0.000 1.236 145 G CA -0.303 44.800 45.100 0.005 0.000 0.786 145 G HN 0.344 nan 8.290 nan 0.000 0.616 146 L N 0.955 122.185 121.223 0.013 0.000 2.012 146 L HA -0.088 4.251 4.340 -0.002 0.000 0.210 146 L C 2.967 179.882 176.870 0.076 0.000 1.073 146 L CA 3.190 58.057 54.840 0.045 0.000 0.748 146 L CB -0.589 41.472 42.059 0.003 0.000 0.891 146 L HN 0.811 nan 8.230 nan 0.000 0.431 147 Q N -0.958 118.863 119.800 0.035 0.000 2.061 147 Q HA -0.230 4.109 4.340 -0.002 0.000 0.204 147 Q C 2.029 178.047 176.000 0.030 0.000 0.984 147 Q CA 1.711 57.528 55.803 0.024 0.000 0.846 147 Q CB -0.391 28.351 28.738 0.007 0.000 0.902 147 Q HN 0.534 nan 8.270 nan 0.000 0.421 148 N N 0.294 119.016 118.700 0.037 0.000 2.069 148 N HA -0.191 4.548 4.740 -0.002 0.000 0.191 148 N C 1.473 177.015 175.510 0.052 0.000 1.031 148 N CA 1.178 54.249 53.050 0.035 0.000 0.852 148 N CB -0.553 37.956 38.487 0.036 0.000 1.018 148 N HN 0.299 nan 8.380 nan 0.000 0.423 149 Y N 1.480 121.762 120.300 -0.030 0.000 2.114 149 Y HA -0.153 4.396 4.550 -0.002 0.000 0.282 149 Y C 2.106 177.986 175.900 -0.033 0.000 1.165 149 Y CA 1.535 59.613 58.100 -0.036 0.000 1.148 149 Y CB -0.425 38.007 38.460 -0.047 0.000 0.972 149 Y HN 0.028 nan 8.280 nan 0.000 0.504 150 L N -0.086 121.160 121.223 0.038 0.000 2.046 150 L HA -0.282 4.057 4.340 -0.002 0.000 0.208 150 L C 2.657 179.474 176.870 -0.088 0.000 1.077 150 L CA 1.878 56.692 54.840 -0.043 0.000 0.747 150 L CB -0.810 41.259 42.059 0.017 0.000 0.896 150 L HN 0.325 nan 8.230 nan 0.000 0.432 151 Q N 0.268 120.034 119.800 -0.056 0.000 2.152 151 Q HA -0.248 4.092 4.340 -0.002 0.000 0.206 151 Q C 2.148 178.097 176.000 -0.086 0.000 0.985 151 Q CA 1.851 57.622 55.803 -0.054 0.000 0.863 151 Q CB -0.084 28.636 28.738 -0.031 0.000 0.904 151 Q HN 0.549 nan 8.270 nan 0.000 0.422 152 A N 0.030 122.769 122.820 -0.135 0.000 2.172 152 A HA -0.125 4.194 4.320 -0.002 0.000 0.216 152 A C 1.550 179.024 177.584 -0.182 0.000 1.154 152 A CA 0.842 52.787 52.037 -0.154 0.000 0.701 152 A CB -0.029 18.859 19.000 -0.186 0.000 0.789 152 A HN 0.367 nan 8.150 nan 0.000 0.465 153 Q N -0.511 119.163 119.800 -0.211 0.000 2.319 153 Q HA 0.143 4.482 4.340 -0.002 0.000 0.202 153 Q C 1.674 177.625 176.000 -0.083 0.000 0.896 153 Q CA 0.618 56.315 55.803 -0.177 0.000 0.942 153 Q CB -0.311 28.292 28.738 -0.225 0.000 1.083 153 Q HN 0.970 nan 8.270 nan 0.000 0.510 154 I N -2.677 117.858 120.570 -0.059 0.000 3.428 154 I HA 0.134 4.303 4.170 -0.002 0.000 0.286 154 I C 0.215 176.321 176.117 -0.018 0.000 1.287 154 I CA 0.161 61.447 61.300 -0.023 0.000 1.396 154 I CB 0.252 38.245 38.000 -0.013 0.000 1.062 154 I HN -0.137 nan 8.210 nan 0.000 0.471 155 R N 2.612 123.096 120.500 -0.027 0.000 2.740 155 R HA 0.352 4.691 4.340 -0.002 0.000 0.282 155 R C -0.479 175.808 176.300 -0.022 0.000 0.969 155 R CA -0.706 55.382 56.100 -0.020 0.000 0.918 155 R CB 1.602 31.891 30.300 -0.019 0.000 1.175 155 R HN 0.209 nan 8.270 nan 0.000 0.464 156 E N 2.532 122.722 120.200 -0.016 0.000 2.313 156 E HA 0.105 4.454 4.350 -0.002 0.000 0.276 156 E C -0.437 176.154 176.600 -0.015 0.000 1.031 156 E CA -0.446 55.945 56.400 -0.015 0.000 0.857 156 E CB 1.090 30.782 29.700 -0.013 0.000 1.040 156 E HN 0.312 nan 8.360 nan 0.000 0.408 157 E N 1.334 121.527 120.200 -0.012 0.000 2.425 157 E HA 0.316 4.665 4.350 -0.002 0.000 0.258 157 E C -0.078 176.512 176.600 -0.018 0.000 1.151 157 E CA 0.206 56.600 56.400 -0.010 0.000 0.958 157 E CB 1.192 30.894 29.700 0.003 0.000 0.968 157 E HN 0.726 nan 8.360 nan 0.000 0.451 158 G N 0.000 108.791 108.800 -0.015 0.000 5.446 158 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 158 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 158 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 158 G HN 0.000 nan 8.290 nan 0.000 0.925