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 3n77_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRQRTIVCPL IQNDGCYLLC KMADNRGVFP GQWALSGGGV EPGERIEEAL DATA SEQUENCE RREIREELGE QLILSDITPW TFRDDIRIKT YADGRQEEIY MIYLIFDCVS DATA SEQUENCE ANRDICINDE FQDYAWVAPA ALALYDLNVA TRHTLALKGL L 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 0.000 176.367 176.300 0.111 0.000 1.140 1 M CA 0.000 55.401 55.300 0.169 0.000 0.988 1 M CB 0.000 32.657 32.600 0.096 0.000 1.302 2 R N 0.570 121.161 120.500 0.152 0.000 2.869 2 R HA 0.913 5.252 4.340 -0.002 0.000 0.263 2 R C -1.445 174.930 176.300 0.125 0.000 1.066 2 R CA -1.057 55.099 56.100 0.092 0.000 0.960 2 R CB 1.780 32.119 30.300 0.065 0.000 1.221 2 R HN 0.444 nan 8.270 nan 0.000 0.474 3 Q N 0.353 120.188 119.800 0.058 0.000 2.340 3 Q HA 0.526 4.865 4.340 -0.002 0.000 0.268 3 Q C -1.184 174.831 176.000 0.025 0.000 1.031 3 Q CA -0.823 55.010 55.803 0.051 0.000 0.804 3 Q CB 2.236 30.970 28.738 -0.007 0.000 1.286 3 Q HN 0.299 nan 8.270 nan 0.000 0.448 4 R N 1.103 121.611 120.500 0.014 0.000 2.628 4 R HA 0.599 4.938 4.340 -0.002 0.000 0.288 4 R C -1.092 175.166 176.300 -0.071 0.000 0.980 4 R CA -0.601 55.483 56.100 -0.025 0.000 0.891 4 R CB 2.210 32.492 30.300 -0.031 0.000 1.188 4 R HN 0.594 nan 8.270 nan 0.000 0.450 5 T N 3.784 118.299 114.554 -0.065 0.000 2.771 5 T HA 0.527 4.876 4.350 -0.002 0.000 0.281 5 T C 0.210 174.861 174.700 -0.083 0.000 0.982 5 T CA -0.485 61.567 62.100 -0.079 0.000 0.978 5 T CB 0.910 69.759 68.868 -0.032 0.000 0.930 5 T HN 0.199 nan 8.240 nan 0.000 0.447 6 I N 4.166 124.649 120.570 -0.144 0.000 2.433 6 I HA 0.396 4.565 4.170 -0.002 0.000 0.292 6 I C 0.233 176.400 176.117 0.083 0.000 1.001 6 I CA -1.222 60.039 61.300 -0.066 0.000 1.119 6 I CB 1.674 39.563 38.000 -0.186 0.000 1.289 6 I HN 0.409 nan 8.210 nan 0.000 0.438 7 V N 3.411 123.415 119.914 0.150 0.000 2.427 7 V HA 0.639 4.758 4.120 -0.002 0.000 0.286 7 V C -0.270 175.981 176.094 0.262 0.000 1.034 7 V CA -0.525 61.934 62.300 0.265 0.000 0.893 7 V CB 1.357 33.324 31.823 0.240 0.000 0.982 7 V HN 0.924 nan 8.190 nan 0.000 0.452 8 C N 8.178 127.690 119.300 0.354 0.000 2.431 8 C HA 0.852 5.311 4.460 -0.002 0.000 0.321 8 C C -2.892 172.293 174.990 0.326 0.000 1.202 8 C CA -1.347 57.851 59.018 0.300 0.000 1.398 8 C CB 1.837 29.766 27.740 0.316 0.000 2.047 8 C HN 0.940 nan 8.230 nan 0.000 0.465 9 P HA 0.356 nan 4.420 nan 0.000 0.298 9 P C -1.112 176.294 177.300 0.177 0.000 1.314 9 P CA -0.462 62.762 63.100 0.206 0.000 0.854 9 P CB 1.538 33.297 31.700 0.098 0.000 1.019 10 L N 5.162 126.510 121.223 0.209 0.000 2.287 10 L HA 0.416 4.755 4.340 -0.002 0.000 0.280 10 L C -0.589 176.395 176.870 0.189 0.000 1.055 10 L CA -0.503 54.448 54.840 0.184 0.000 0.863 10 L CB -0.513 41.651 42.059 0.176 0.000 1.245 10 L HN 0.250 nan 8.230 nan 0.000 0.432 11 I N 4.438 125.095 120.570 0.145 0.000 2.331 11 I HA 0.369 4.538 4.170 -0.002 0.000 0.292 11 I C -0.063 176.135 176.117 0.136 0.000 0.998 11 I CA -0.251 61.122 61.300 0.121 0.000 1.267 11 I CB 1.369 39.406 38.000 0.062 0.000 1.386 11 I HN 0.604 nan 8.210 nan 0.000 0.476 12 Q N 7.252 127.099 119.800 0.079 0.000 2.375 12 Q HA 0.427 4.766 4.340 -0.002 0.000 0.271 12 Q C -1.501 174.501 176.000 0.003 0.000 1.074 12 Q CA -0.786 54.946 55.803 -0.117 0.000 0.808 12 Q CB 2.523 31.029 28.738 -0.386 0.000 1.327 12 Q HN 0.704 nan 8.270 nan 0.000 0.441 13 N N 2.825 121.494 118.700 -0.051 0.000 2.425 13 N HA 0.135 4.874 4.740 -0.002 0.000 0.289 13 N C -1.369 174.010 175.510 -0.218 0.000 1.074 13 N CA -0.067 52.866 53.050 -0.195 0.000 0.905 13 N CB 1.484 39.697 38.487 -0.456 0.000 1.586 13 N HN 0.871 nan 8.380 nan 0.000 0.490 14 D N 2.684 122.977 120.400 -0.179 0.000 2.751 14 D HA -0.157 4.482 4.640 -0.002 0.000 0.233 14 D C 0.990 177.215 176.300 -0.125 0.000 1.149 14 D CA 2.349 56.261 54.000 -0.146 0.000 0.682 14 D CB -1.091 39.608 40.800 -0.168 0.000 1.068 14 D HN 1.058 nan 8.370 nan 0.000 0.429 15 G N -2.284 106.427 108.800 -0.148 0.000 2.225 15 G HA2 -0.355 3.604 3.960 -0.002 0.000 0.254 15 G HA3 -0.355 3.604 3.960 -0.002 0.000 0.254 15 G C 0.654 175.456 174.900 -0.163 0.000 0.988 15 G CA 0.243 45.262 45.100 -0.135 0.000 0.625 15 G HN 0.636 nan 8.290 nan 0.000 0.527 16 C N 0.059 119.270 119.300 -0.148 0.000 2.397 16 C HA 0.796 5.255 4.460 -0.002 0.000 0.343 16 C C -0.015 174.907 174.990 -0.113 0.000 1.188 16 C CA -0.970 58.035 59.018 -0.021 0.000 1.992 16 C CB 0.627 28.453 27.740 0.144 0.000 2.358 16 C HN 0.323 nan 8.230 nan 0.000 0.518 17 Y N 1.105 121.485 120.300 0.134 0.000 2.377 17 Y HA 0.549 5.098 4.550 -0.002 0.000 0.339 17 Y C 0.093 175.926 175.900 -0.110 0.000 1.011 17 Y CA -0.760 57.366 58.100 0.043 0.000 1.093 17 Y CB 0.967 39.395 38.460 -0.054 0.000 1.201 17 Y HN 0.493 nan 8.280 nan 0.000 0.455 18 L N 4.784 125.889 121.223 -0.196 0.000 2.319 18 L HA 0.438 4.777 4.340 -0.002 0.000 0.280 18 L C -1.270 175.418 176.870 -0.302 0.000 1.099 18 L CA 0.151 54.614 54.840 -0.628 0.000 0.828 18 L CB -0.079 41.376 42.059 -1.007 0.000 1.150 18 L HN 0.537 nan 8.230 nan 0.000 0.442 19 L N 4.958 126.029 121.223 -0.253 0.000 2.362 19 L HA 0.546 4.885 4.340 -0.002 0.000 0.271 19 L C -0.962 175.973 176.870 0.108 0.000 1.002 19 L CA -0.706 54.101 54.840 -0.054 0.000 0.818 19 L CB 1.996 44.005 42.059 -0.085 0.000 1.298 19 L HN 0.614 nan 8.230 nan 0.000 0.420 20 C N 1.802 121.103 119.300 0.001 0.000 2.417 20 C HA 0.364 4.823 4.460 -0.002 0.000 0.324 20 C C 0.206 175.062 174.990 -0.223 0.000 1.240 20 C CA -1.040 57.831 59.018 -0.246 0.000 1.632 20 C CB 1.494 28.593 27.740 -1.068 0.000 2.241 20 C HN 0.664 nan 8.230 nan 0.000 0.499 21 K N 3.758 123.825 120.400 -0.554 0.000 2.262 21 K HA 0.350 4.669 4.320 -0.002 0.000 0.282 21 K C 0.108 176.607 176.600 -0.168 0.000 1.066 21 K CA -0.356 55.405 56.287 -0.878 0.000 0.901 21 K CB 0.408 32.026 32.500 -1.469 0.000 1.089 21 K HN 0.633 nan 8.250 nan 0.000 0.476 22 M N 2.878 122.448 119.600 -0.050 0.000 2.252 22 M HA 0.042 4.521 4.480 -0.002 0.000 0.333 22 M C 0.595 176.860 176.300 -0.059 0.000 1.111 22 M CA 0.135 55.457 55.300 0.038 0.000 1.140 22 M CB 0.224 32.836 32.600 0.021 0.000 1.538 22 M HN 0.730 nan 8.290 nan 0.000 0.448 23 A N 2.189 124.955 122.820 -0.089 0.000 2.448 23 A HA 0.028 4.347 4.320 -0.002 0.000 0.239 23 A C 0.781 178.330 177.584 -0.060 0.000 1.080 23 A CA -0.232 51.757 52.037 -0.079 0.000 0.779 23 A CB 0.043 18.980 19.000 -0.106 0.000 1.026 23 A HN 0.831 nan 8.150 nan 0.000 0.499 24 D N 0.153 120.526 120.400 -0.045 0.000 2.392 24 D HA -0.090 4.549 4.640 -0.002 0.000 0.228 24 D C 0.845 177.129 176.300 -0.027 0.000 1.003 24 D CA 1.316 55.299 54.000 -0.029 0.000 0.917 24 D CB 0.051 40.839 40.800 -0.020 0.000 0.890 24 D HN 0.663 nan 8.370 nan 0.000 0.532 25 N N -0.241 118.436 118.700 -0.038 0.000 2.235 25 N HA 0.003 4.741 4.740 -0.002 0.000 0.231 25 N C -0.244 175.241 175.510 -0.042 0.000 1.177 25 N CA -0.227 52.801 53.050 -0.037 0.000 0.874 25 N CB 0.416 38.882 38.487 -0.037 0.000 1.097 25 N HN -0.053 nan 8.380 nan 0.000 0.518 26 R N 0.204 120.677 120.500 -0.045 0.000 2.514 26 R HA 0.661 5.000 4.340 -0.002 0.000 0.301 26 R C 0.052 176.344 176.300 -0.015 0.000 0.962 26 R CA -0.224 55.850 56.100 -0.043 0.000 0.882 26 R CB 1.771 32.025 30.300 -0.076 0.000 1.143 26 R HN 0.245 nan 8.270 nan 0.000 0.452 27 G N 0.106 108.904 108.800 -0.004 0.000 2.663 27 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.686 27 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.686 27 G C 0.321 175.218 174.900 -0.006 0.000 1.288 27 G CA -0.565 44.550 45.100 0.025 0.000 0.836 27 G HN 0.318 nan 8.290 nan 0.000 0.584 28 V N -0.211 119.704 119.914 0.002 0.000 2.453 28 V HA 0.148 4.267 4.120 -0.002 0.000 0.247 28 V C 1.082 176.957 176.094 -0.364 0.000 1.048 28 V CA 1.858 64.069 62.300 -0.149 0.000 1.049 28 V CB -0.618 31.141 31.823 -0.107 0.000 0.672 28 V HN 0.454 nan 8.190 nan 0.000 0.457 29 F N 1.446 121.398 119.950 0.004 0.000 2.427 29 F HA 0.503 5.029 4.527 -0.001 0.000 0.348 29 F C -2.189 173.612 175.800 0.002 0.000 1.125 29 F CA -2.828 55.175 58.000 0.005 0.000 0.989 29 F CB 1.250 40.258 39.000 0.013 0.000 1.165 29 F HN -0.064 nan 8.300 nan 0.000 0.442 30 P HA 0.171 nan 4.420 nan 0.000 0.271 30 P C 0.621 177.955 177.300 0.057 0.000 1.218 30 P CA 0.271 63.407 63.100 0.059 0.000 0.780 30 P CB 1.129 32.842 31.700 0.022 0.000 0.901 31 G N 0.796 109.596 108.800 0.001 0.000 2.153 31 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.252 31 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.252 31 G C 0.180 175.038 174.900 -0.071 0.000 0.994 31 G CA -0.122 44.942 45.100 -0.060 0.000 0.698 31 G HN 0.631 nan 8.290 nan 0.000 0.521 32 Q N -1.438 118.371 119.800 0.016 0.000 2.417 32 Q HA 0.408 4.747 4.340 -0.002 0.000 0.241 32 Q C -0.036 175.978 176.000 0.023 0.000 1.008 32 Q CA -0.167 55.689 55.803 0.088 0.000 0.901 32 Q CB 0.654 29.474 28.738 0.136 0.000 1.259 32 Q HN 0.425 nan 8.270 nan 0.000 0.489 33 W N 0.182 121.547 121.300 0.108 0.000 2.376 33 W HA 0.567 5.226 4.660 -0.001 0.000 0.322 33 W C -0.182 176.371 176.519 0.057 0.000 1.160 33 W CA -0.134 57.271 57.345 0.100 0.000 1.218 33 W CB 1.233 30.782 29.460 0.148 0.000 1.205 33 W HN 0.613 nan 8.180 nan 0.000 0.559 34 A N 2.278 125.251 122.820 0.255 0.000 2.609 34 A HA 0.743 5.062 4.320 -0.002 0.000 0.291 34 A C -1.498 176.132 177.584 0.078 0.000 1.096 34 A CA -0.947 51.182 52.037 0.154 0.000 0.684 34 A CB 0.870 19.978 19.000 0.180 0.000 1.282 34 A HN 0.591 nan 8.150 nan 0.000 0.412 35 L N 1.637 122.900 121.223 0.066 0.000 2.436 35 L HA 0.414 4.753 4.340 -0.002 0.000 0.265 35 L C 1.330 178.249 176.870 0.081 0.000 1.168 35 L CA -0.360 54.504 54.840 0.040 0.000 0.815 35 L CB 1.263 43.364 42.059 0.069 0.000 1.109 35 L HN 0.952 nan 8.230 nan 0.000 0.462 36 S N 0.625 116.346 115.700 0.035 0.000 2.633 36 S HA 0.815 5.284 4.470 -0.002 0.000 0.257 36 S C 0.156 174.855 174.600 0.165 0.000 1.265 36 S CA 0.016 58.296 58.200 0.134 0.000 0.980 36 S CB 1.498 64.722 63.200 0.040 0.000 1.017 36 S HN 1.088 nan 8.310 nan 0.000 0.577 37 G N -1.908 106.996 108.800 0.175 0.000 2.368 37 G HA2 0.542 4.501 3.960 -0.002 0.000 0.302 37 G HA3 0.542 4.501 3.960 -0.002 0.000 0.302 37 G C -0.488 174.490 174.900 0.129 0.000 1.329 37 G CA -0.156 45.034 45.100 0.151 0.000 0.935 37 G HN 1.799 nan 8.290 nan 0.000 0.590 38 G N -1.722 107.141 108.800 0.105 0.000 2.427 38 G HA2 0.854 4.813 3.960 -0.002 0.000 0.306 38 G HA3 0.854 4.813 3.960 -0.002 0.000 0.306 38 G C 0.107 175.038 174.900 0.051 0.000 1.280 38 G CA 0.521 45.663 45.100 0.070 0.000 0.837 38 G HN 1.858 nan 8.290 nan 0.000 0.482 39 G N -1.656 107.162 108.800 0.030 0.000 2.547 39 G HA2 0.580 4.539 3.960 -0.002 0.000 0.291 39 G HA3 0.580 4.539 3.960 -0.002 0.000 0.291 39 G C -0.748 174.164 174.900 0.021 0.000 1.211 39 G CA -0.326 44.785 45.100 0.018 0.000 0.950 39 G HN 1.054 nan 8.290 nan 0.000 0.504 40 V N 0.921 120.845 119.914 0.017 0.000 2.435 40 V HA 0.305 4.424 4.120 -0.002 0.000 0.290 40 V C -0.229 175.871 176.094 0.010 0.000 1.030 40 V CA -0.935 61.375 62.300 0.018 0.000 0.881 40 V CB 1.467 33.306 31.823 0.026 0.000 0.983 40 V HN 0.641 nan 8.190 nan 0.000 0.445 41 E N 5.117 125.321 120.200 0.008 0.000 2.373 41 E HA 0.218 4.567 4.350 -0.002 0.000 0.263 41 E C -1.622 174.981 176.600 0.004 0.000 1.073 41 E CA -1.916 54.487 56.400 0.004 0.000 0.894 41 E CB 0.994 30.695 29.700 0.003 0.000 1.008 41 E HN 0.353 nan 8.360 nan 0.000 0.420 42 P HA -0.127 nan 4.420 nan 0.000 0.217 42 P C 0.984 178.286 177.300 0.002 0.000 1.148 42 P CA 1.402 64.502 63.100 0.001 0.000 0.828 42 P CB 0.227 31.927 31.700 -0.001 0.000 0.783 43 G N -1.123 107.678 108.800 0.002 0.000 3.141 43 G HA2 -0.019 3.940 3.960 -0.002 0.000 0.218 43 G HA3 -0.019 3.940 3.960 -0.002 0.000 0.218 43 G C 0.101 175.004 174.900 0.005 0.000 1.170 43 G CA -0.059 45.043 45.100 0.003 0.000 0.769 43 G HN 0.298 nan 8.290 nan 0.000 0.546 44 E N 0.816 121.020 120.200 0.007 0.000 2.199 44 E HA 0.395 4.744 4.350 -0.002 0.000 0.269 44 E C -0.095 176.514 176.600 0.016 0.000 0.899 44 E CA -0.992 55.413 56.400 0.009 0.000 0.772 44 E CB 1.264 30.968 29.700 0.007 0.000 1.155 44 E HN -0.097 nan 8.360 nan 0.000 0.408 45 R N 3.608 124.120 120.500 0.019 0.000 2.641 45 R HA 0.132 4.471 4.340 -0.002 0.000 0.269 45 R C 1.548 177.873 176.300 0.042 0.000 1.074 45 R CA 0.041 56.161 56.100 0.033 0.000 1.133 45 R CB 0.162 30.483 30.300 0.034 0.000 1.029 45 R HN 0.738 nan 8.270 nan 0.000 0.488 46 I N -1.350 119.267 120.570 0.079 0.000 2.208 46 I HA -0.249 3.920 4.170 -0.002 0.000 0.245 46 I C 1.861 178.006 176.117 0.046 0.000 1.097 46 I CA 1.577 62.948 61.300 0.118 0.000 1.363 46 I CB -0.285 37.853 38.000 0.230 0.000 1.051 46 I HN 0.637 nan 8.210 nan 0.000 0.413 47 E N 1.419 121.639 120.200 0.034 0.000 2.152 47 E HA -0.216 4.133 4.350 -0.002 0.000 0.192 47 E C 2.056 178.588 176.600 -0.114 0.000 0.983 47 E CA 1.121 57.443 56.400 -0.129 0.000 0.818 47 E CB 0.015 29.704 29.700 -0.018 0.000 0.758 47 E HN 0.643 nan 8.360 nan 0.000 0.467 48 E N 0.403 120.578 120.200 -0.042 0.000 2.058 48 E HA -0.219 4.130 4.350 -0.002 0.000 0.194 48 E C 2.091 178.667 176.600 -0.041 0.000 0.997 48 E CA 1.065 57.445 56.400 -0.033 0.000 0.801 48 E CB -0.183 29.512 29.700 -0.009 0.000 0.746 48 E HN 0.321 nan 8.360 nan 0.000 0.450 49 A N 1.300 124.101 122.820 -0.032 0.000 1.883 49 A HA -0.205 4.114 4.320 -0.002 0.000 0.217 49 A C 2.214 179.767 177.584 -0.052 0.000 1.186 49 A CA 1.318 53.340 52.037 -0.025 0.000 0.624 49 A CB -0.674 18.327 19.000 0.001 0.000 0.822 49 A HN 0.228 nan 8.150 nan 0.000 0.444 50 L N -0.285 120.864 121.223 -0.123 0.000 2.017 50 L HA -0.163 4.176 4.340 -0.002 0.000 0.208 50 L C 2.573 179.366 176.870 -0.127 0.000 1.073 50 L CA 2.073 56.803 54.840 -0.183 0.000 0.745 50 L CB -0.421 41.345 42.059 -0.488 0.000 0.894 50 L HN 0.352 nan 8.230 nan 0.000 0.432 51 R N -0.997 119.429 120.500 -0.122 0.000 2.096 51 R HA -0.162 4.177 4.340 -0.002 0.000 0.235 51 R C 2.441 178.717 176.300 -0.039 0.000 1.127 51 R CA 1.501 57.558 56.100 -0.073 0.000 0.968 51 R CB -0.464 29.799 30.300 -0.061 0.000 0.861 51 R HN 0.384 nan 8.270 nan 0.000 0.440 52 R N 1.567 122.047 120.500 -0.032 0.000 2.081 52 R HA -0.166 4.173 4.340 -0.002 0.000 0.235 52 R C 1.612 177.910 176.300 -0.004 0.000 1.131 52 R CA 1.796 57.888 56.100 -0.014 0.000 0.960 52 R CB -0.004 30.290 30.300 -0.010 0.000 0.856 52 R HN 0.261 nan 8.270 nan 0.000 0.436 53 E N 0.212 120.410 120.200 -0.003 0.000 2.150 53 E HA -0.148 4.201 4.350 -0.002 0.000 0.193 53 E C 2.023 178.638 176.600 0.026 0.000 0.985 53 E CA 1.303 57.714 56.400 0.018 0.000 0.814 53 E CB -0.051 29.666 29.700 0.028 0.000 0.752 53 E HN 0.414 nan 8.360 nan 0.000 0.466 54 I N 0.814 121.387 120.570 0.005 0.000 2.179 54 I HA -0.296 3.873 4.170 -0.002 0.000 0.242 54 I C 2.480 178.601 176.117 0.006 0.000 1.088 54 I CA 1.182 62.483 61.300 0.003 0.000 1.357 54 I CB -0.194 37.799 38.000 -0.013 0.000 1.051 54 I HN 0.031 nan 8.210 nan 0.000 0.409 55 R N 0.560 121.061 120.500 0.002 0.000 2.083 55 R HA -0.204 4.135 4.340 -0.002 0.000 0.237 55 R C 2.217 178.525 176.300 0.014 0.000 1.137 55 R CA 1.705 57.808 56.100 0.005 0.000 0.951 55 R CB -0.346 29.955 30.300 0.002 0.000 0.851 55 R HN 0.472 nan 8.270 nan 0.000 0.434 56 E N 0.229 120.441 120.200 0.020 0.000 2.051 56 E HA -0.194 4.155 4.350 -0.002 0.000 0.192 56 E C 1.886 178.515 176.600 0.048 0.000 0.991 56 E CA 1.275 57.691 56.400 0.027 0.000 0.799 56 E CB 0.063 29.778 29.700 0.025 0.000 0.748 56 E HN 0.436 nan 8.360 nan 0.000 0.449 57 E N -0.166 120.079 120.200 0.075 0.000 2.190 57 E HA 0.014 4.363 4.350 -0.002 0.000 0.191 57 E C 1.642 178.308 176.600 0.109 0.000 0.978 57 E CA 0.499 56.992 56.400 0.155 0.000 0.839 57 E CB 0.388 30.241 29.700 0.255 0.000 0.787 57 E HN 0.194 nan 8.360 nan 0.000 0.473 58 L N -0.758 120.479 121.223 0.023 0.000 2.966 58 L HA 0.348 4.687 4.340 -0.002 0.000 0.262 58 L C 0.656 177.501 176.870 -0.041 0.000 1.165 58 L CA -0.094 54.715 54.840 -0.052 0.000 0.978 58 L CB 0.964 42.966 42.059 -0.094 0.000 1.337 58 L HN 0.091 nan 8.230 nan 0.000 0.563 59 G N 0.724 109.519 108.800 -0.007 0.000 2.662 59 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.686 59 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.686 59 G C 0.012 174.912 174.900 0.001 0.000 1.271 59 G CA -0.505 44.593 45.100 -0.002 0.000 0.816 59 G HN 0.163 nan 8.290 nan 0.000 0.608 60 E N -0.065 120.138 120.200 0.004 0.000 2.481 60 E HA -0.048 4.301 4.350 -0.002 0.000 0.195 60 E C 2.023 178.627 176.600 0.006 0.000 1.047 60 E CA 0.532 56.935 56.400 0.005 0.000 0.867 60 E CB 0.117 29.820 29.700 0.005 0.000 0.858 60 E HN 0.421 nan 8.360 nan 0.000 0.513 61 Q N 0.087 119.891 119.800 0.007 0.000 2.311 61 Q HA 0.009 4.348 4.340 -0.002 0.000 0.203 61 Q C 0.739 176.747 176.000 0.013 0.000 0.954 61 Q CA 0.229 56.037 55.803 0.009 0.000 0.885 61 Q CB -0.233 28.512 28.738 0.012 0.000 0.963 61 Q HN 0.166 nan 8.270 nan 0.000 0.471 62 L N 2.126 123.360 121.223 0.017 0.000 2.433 62 L HA 0.114 4.453 4.340 -0.002 0.000 0.275 62 L C -0.636 176.249 176.870 0.024 0.000 1.128 62 L CA 0.184 55.044 54.840 0.034 0.000 0.875 62 L CB 0.272 42.359 42.059 0.047 0.000 1.171 62 L HN -0.088 nan 8.230 nan 0.000 0.463 63 I N 6.889 127.470 120.570 0.019 0.000 2.339 63 I HA 0.251 4.420 4.170 -0.002 0.000 0.290 63 I C -0.116 176.010 176.117 0.015 0.000 0.994 63 I CA -0.525 60.781 61.300 0.010 0.000 1.191 63 I CB 1.204 39.204 38.000 0.000 0.000 1.343 63 I HN 0.502 nan 8.210 nan 0.000 0.458 64 L N 4.787 126.019 121.223 0.016 0.000 2.290 64 L HA 0.253 4.592 4.340 -0.002 0.000 0.284 64 L C 1.544 178.422 176.870 0.014 0.000 1.078 64 L CA -0.005 54.848 54.840 0.021 0.000 0.815 64 L CB 1.384 43.455 42.059 0.020 0.000 1.162 64 L HN 0.673 nan 8.230 nan 0.000 0.435 65 S N 1.315 117.023 115.700 0.013 0.000 2.362 65 S HA -0.042 4.427 4.470 -0.002 0.000 0.221 65 S C 0.361 174.973 174.600 0.019 0.000 1.032 65 S CA 0.978 59.183 58.200 0.009 0.000 0.973 65 S CB 0.139 63.339 63.200 0.000 0.000 0.849 65 S HN 0.824 nan 8.310 nan 0.000 0.465 66 D N -1.322 119.096 120.400 0.031 0.000 2.622 66 D HA 0.467 5.106 4.640 -0.002 0.000 0.255 66 D C -1.651 174.689 176.300 0.068 0.000 1.246 66 D CA -0.446 53.581 54.000 0.046 0.000 0.795 66 D CB 1.476 42.304 40.800 0.047 0.000 1.369 66 D HN 0.192 nan 8.370 nan 0.000 0.425 67 I N 1.196 121.820 120.570 0.090 0.000 2.499 67 I HA 0.377 4.546 4.170 -0.002 0.000 0.288 67 I C -0.684 175.564 176.117 0.218 0.000 1.048 67 I CA -0.437 60.949 61.300 0.144 0.000 1.062 67 I CB 2.313 40.360 38.000 0.078 0.000 1.238 67 I HN 0.126 nan 8.210 nan 0.000 0.426 68 T N 6.018 120.745 114.554 0.287 0.000 2.881 68 T HA 0.372 4.721 4.350 -0.002 0.000 0.290 68 T C -2.677 172.192 174.700 0.282 0.000 1.000 68 T CA -1.465 60.792 62.100 0.262 0.000 0.978 68 T CB 2.058 71.029 68.868 0.172 0.000 0.997 68 T HN 0.201 nan 8.240 nan 0.000 0.443 69 P HA 0.022 nan 4.420 nan 0.000 0.262 69 P C -0.600 176.725 177.300 0.041 0.000 1.182 69 P CA -0.019 62.954 63.100 -0.211 0.000 0.761 69 P CB 0.672 32.256 31.700 -0.193 0.000 0.795 70 W N 4.444 125.651 121.300 -0.155 0.000 3.411 70 W HA 0.289 4.948 4.660 -0.002 0.000 0.247 70 W C -0.054 176.425 176.519 -0.066 0.000 0.941 70 W CA 1.146 58.454 57.345 -0.061 0.000 2.293 70 W CB -0.165 29.285 29.460 -0.016 0.000 1.210 70 W HN 0.280 nan 8.180 nan 0.000 0.584 71 T N -0.262 113.863 114.554 -0.715 0.000 2.731 71 T HA 0.511 4.860 4.350 -0.002 0.000 0.300 71 T C -1.639 172.794 174.700 -0.444 0.000 1.283 71 T CA -0.492 61.113 62.100 -0.825 0.000 1.005 71 T CB 0.429 68.445 68.868 -1.420 0.000 1.420 71 T HN 0.095 nan 8.240 nan 0.000 0.503 72 F N 0.429 120.160 119.950 -0.364 0.000 2.611 72 F HA 0.953 5.479 4.527 -0.002 0.000 0.324 72 F C -0.325 175.385 175.800 -0.149 0.000 1.061 72 F CA -1.200 56.687 58.000 -0.187 0.000 0.954 72 F CB 1.274 40.203 39.000 -0.119 0.000 1.301 72 F HN 0.834 nan 8.300 nan 0.000 0.482 73 R N 0.212 120.808 120.500 0.160 0.000 2.733 73 R HA 0.640 4.979 4.340 -0.002 0.000 0.272 73 R C -2.267 174.200 176.300 0.279 0.000 1.029 73 R CA -0.920 55.244 56.100 0.105 0.000 0.888 73 R CB 1.974 32.255 30.300 -0.031 0.000 1.251 73 R HN 0.787 nan 8.270 nan 0.000 0.464 74 D N 0.120 120.651 120.400 0.219 0.000 2.523 74 D HA 0.592 5.231 4.640 -0.002 0.000 0.236 74 D C -1.156 175.275 176.300 0.218 0.000 1.094 74 D CA -0.360 53.788 54.000 0.247 0.000 0.942 74 D CB 2.242 43.162 40.800 0.200 0.000 1.447 74 D HN 0.469 nan 8.370 nan 0.000 0.479 75 D N -0.307 120.230 120.400 0.229 0.000 2.654 75 D HA 0.353 4.992 4.640 -0.002 0.000 0.231 75 D C -0.896 175.448 176.300 0.073 0.000 1.239 75 D CA -0.423 53.682 54.000 0.175 0.000 0.790 75 D CB 1.890 42.858 40.800 0.281 0.000 1.480 75 D HN 0.265 nan 8.370 nan 0.000 0.442 76 I N 1.608 122.163 120.570 -0.025 0.000 2.354 76 I HA 0.369 4.538 4.170 -0.002 0.000 0.292 76 I C 0.467 176.537 176.117 -0.078 0.000 0.989 76 I CA -0.543 60.650 61.300 -0.178 0.000 1.188 76 I CB 1.352 39.163 38.000 -0.316 0.000 1.342 76 I HN 0.244 nan 8.210 nan 0.000 0.457 77 R N 6.798 127.254 120.500 -0.073 0.000 2.445 77 R HA 0.579 4.918 4.340 -0.002 0.000 0.308 77 R C -1.233 175.026 176.300 -0.068 0.000 0.961 77 R CA -0.629 55.451 56.100 -0.033 0.000 0.862 77 R CB 1.428 31.737 30.300 0.015 0.000 1.144 77 R HN 0.411 nan 8.270 nan 0.000 0.447 78 I N 4.548 125.078 120.570 -0.066 0.000 2.331 78 I HA 0.230 4.399 4.170 -0.002 0.000 0.292 78 I C -0.046 176.005 176.117 -0.111 0.000 0.998 78 I CA -0.266 60.984 61.300 -0.083 0.000 1.267 78 I CB 1.339 39.294 38.000 -0.075 0.000 1.386 78 I HN 0.639 nan 8.210 nan 0.000 0.476 79 K N 5.776 126.088 120.400 -0.147 0.000 2.521 79 K HA 0.435 4.754 4.320 -0.002 0.000 0.248 79 K C -1.111 175.167 176.600 -0.537 0.000 0.978 79 K CA -0.223 55.905 56.287 -0.265 0.000 0.947 79 K CB 0.970 33.407 32.500 -0.106 0.000 1.165 79 K HN 0.600 nan 8.250 nan 0.000 0.445 80 T N 3.989 118.149 114.554 -0.657 0.000 2.794 80 T HA 0.388 4.737 4.350 -0.002 0.000 0.280 80 T C -1.084 173.154 174.700 -0.769 0.000 0.987 80 T CA -0.250 61.529 62.100 -0.535 0.000 0.993 80 T CB 0.264 68.981 68.868 -0.253 0.000 0.939 80 T HN 0.317 nan 8.240 nan 0.000 0.449 81 Y N 0.191 120.489 120.300 -0.004 0.000 2.650 81 Y HA 0.609 5.158 4.550 -0.001 0.000 0.331 81 Y C 1.382 177.279 175.900 -0.005 0.000 1.082 81 Y CA -1.649 56.448 58.100 -0.005 0.000 1.171 81 Y CB 0.631 39.089 38.460 -0.003 0.000 1.326 81 Y HN 0.644 nan 8.280 nan 0.000 0.513 82 A N 0.098 123.057 122.820 0.232 0.000 1.940 82 A HA -0.168 4.151 4.320 -0.002 0.000 0.219 82 A C 1.308 178.934 177.584 0.070 0.000 1.176 82 A CA 2.089 54.191 52.037 0.109 0.000 0.631 82 A CB -0.771 18.274 19.000 0.074 0.000 0.814 82 A HN 0.782 nan 8.150 nan 0.000 0.446 83 D N -2.298 118.146 120.400 0.075 0.000 2.336 83 D HA 0.295 4.934 4.640 -0.002 0.000 0.228 83 D C 1.098 177.426 176.300 0.045 0.000 1.120 83 D CA 0.858 54.887 54.000 0.048 0.000 0.839 83 D CB -0.369 40.454 40.800 0.038 0.000 0.932 83 D HN 0.752 nan 8.370 nan 0.000 0.509 84 G N 1.967 110.798 108.800 0.050 0.000 2.194 84 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.236 84 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.236 84 G C 0.376 175.297 174.900 0.034 0.000 0.987 84 G CA -0.064 45.055 45.100 0.032 0.000 0.635 84 G HN 0.618 nan 8.290 nan 0.000 0.520 85 R N 0.906 121.445 120.500 0.065 0.000 2.345 85 R HA 0.444 4.782 4.340 -0.002 0.000 0.331 85 R C 0.271 176.604 176.300 0.054 0.000 1.067 85 R CA 0.066 56.210 56.100 0.073 0.000 0.962 85 R CB 0.198 30.562 30.300 0.107 0.000 0.987 85 R HN 0.599 nan 8.270 nan 0.000 0.451 86 Q N 1.964 121.764 119.800 0.001 0.000 2.266 86 Q HA 0.431 4.770 4.340 -0.002 0.000 0.261 86 Q C -1.235 174.755 176.000 -0.016 0.000 0.985 86 Q CA -1.019 54.748 55.803 -0.061 0.000 0.873 86 Q CB 2.158 30.848 28.738 -0.080 0.000 1.306 86 Q HN 0.660 nan 8.270 nan 0.000 0.447 87 E N 1.074 121.255 120.200 -0.032 0.000 2.314 87 E HA 0.244 4.593 4.350 -0.002 0.000 0.272 87 E C -1.620 174.980 176.600 0.001 0.000 0.884 87 E CA -0.511 55.903 56.400 0.025 0.000 0.753 87 E CB 1.975 31.725 29.700 0.084 0.000 1.213 87 E HN 0.623 nan 8.360 nan 0.000 0.432 88 E N 3.073 123.288 120.200 0.026 0.000 2.259 88 E HA 0.322 4.671 4.350 -0.002 0.000 0.281 88 E C -0.403 176.219 176.600 0.037 0.000 1.027 88 E CA -0.599 55.782 56.400 -0.031 0.000 0.838 88 E CB 1.006 30.655 29.700 -0.085 0.000 1.066 88 E HN 0.278 nan 8.360 nan 0.000 0.401 89 I N 3.395 123.950 120.570 -0.025 0.000 2.362 89 I HA 0.180 4.349 4.170 -0.002 0.000 0.289 89 I C -0.797 175.316 176.117 -0.006 0.000 0.994 89 I CA -1.215 60.121 61.300 0.060 0.000 1.158 89 I CB 0.179 38.208 38.000 0.048 0.000 1.315 89 I HN 0.453 nan 8.210 nan 0.000 0.451 90 Y N 6.045 126.356 120.300 0.018 0.000 2.404 90 Y HA 0.451 5.000 4.550 -0.002 0.000 0.344 90 Y C 0.318 176.217 175.900 -0.002 0.000 0.970 90 Y CA -0.654 57.458 58.100 0.020 0.000 1.180 90 Y CB 0.818 39.286 38.460 0.014 0.000 1.138 90 Y HN 0.321 nan 8.280 nan 0.000 0.510 91 M N 5.390 125.053 119.600 0.106 0.000 2.205 91 M HA 0.425 4.904 4.480 -0.002 0.000 0.344 91 M C -0.736 175.549 176.300 -0.025 0.000 1.085 91 M CA -0.652 54.628 55.300 -0.034 0.000 1.001 91 M CB 1.339 33.901 32.600 -0.063 0.000 1.626 91 M HN 0.510 nan 8.290 nan 0.000 0.442 92 I N 3.499 124.001 120.570 -0.114 0.000 2.339 92 I HA 0.321 4.490 4.170 -0.002 0.000 0.290 92 I C -1.086 174.934 176.117 -0.162 0.000 0.994 92 I CA -0.618 60.665 61.300 -0.028 0.000 1.191 92 I CB 1.082 39.079 38.000 -0.005 0.000 1.343 92 I HN 0.505 nan 8.210 nan 0.000 0.458 93 Y N 6.410 126.774 120.300 0.107 0.000 2.328 93 Y HA 0.517 5.067 4.550 -0.001 0.000 0.337 93 Y C -0.206 175.759 175.900 0.108 0.000 1.008 93 Y CA -0.687 57.478 58.100 0.108 0.000 1.129 93 Y CB 1.246 39.768 38.460 0.103 0.000 1.185 93 Y HN 0.306 nan 8.280 nan 0.000 0.476 94 L N 6.061 127.421 121.223 0.230 0.000 2.295 94 L HA 0.509 4.848 4.340 -0.002 0.000 0.281 94 L C -0.858 176.114 176.870 0.171 0.000 1.018 94 L CA -0.462 54.462 54.840 0.139 0.000 0.841 94 L CB 0.676 42.800 42.059 0.109 0.000 1.218 94 L HN 0.543 nan 8.230 nan 0.000 0.424 95 I N 2.974 123.591 120.570 0.078 0.000 2.336 95 I HA 0.358 4.527 4.170 -0.002 0.000 0.292 95 I C -0.460 175.748 176.117 0.151 0.000 0.991 95 I CA -0.081 61.350 61.300 0.218 0.000 1.227 95 I CB 0.882 39.045 38.000 0.272 0.000 1.366 95 I HN 0.293 nan 8.210 nan 0.000 0.466 96 F N 3.400 123.503 119.950 0.255 0.000 2.443 96 F HA 0.350 4.876 4.527 -0.002 0.000 0.335 96 F C 0.379 176.315 175.800 0.226 0.000 1.104 96 F CA -0.788 57.350 58.000 0.230 0.000 1.013 96 F CB 1.187 40.281 39.000 0.157 0.000 1.136 96 F HN 0.381 nan 8.300 nan 0.000 0.470 97 D N 2.368 122.987 120.400 0.364 0.000 2.317 97 D HA 0.279 4.918 4.640 -0.002 0.000 0.252 97 D C -0.918 175.506 176.300 0.207 0.000 1.174 97 D CA 0.196 54.327 54.000 0.218 0.000 0.866 97 D CB 1.180 42.047 40.800 0.111 0.000 1.127 97 D HN 0.382 nan 8.370 nan 0.000 0.467 98 C N 2.541 121.938 119.300 0.163 0.000 2.408 98 C HA 0.469 4.928 4.460 -0.002 0.000 0.321 98 C C 0.143 175.183 174.990 0.083 0.000 1.245 98 C CA -0.829 58.263 59.018 0.122 0.000 1.523 98 C CB 1.349 29.156 27.740 0.112 0.000 2.178 98 C HN 0.302 nan 8.230 nan 0.000 0.488 99 V N 3.924 123.873 119.914 0.058 0.000 2.370 99 V HA 0.524 4.643 4.120 -0.002 0.000 0.283 99 V C 0.387 176.502 176.094 0.034 0.000 1.023 99 V CA -0.035 62.282 62.300 0.029 0.000 0.857 99 V CB 1.710 33.536 31.823 0.005 0.000 0.985 99 V HN 1.032 nan 8.190 nan 0.000 0.443 100 S N 3.799 119.525 115.700 0.043 0.000 2.578 100 S HA 0.662 5.131 4.470 -0.002 0.000 0.283 100 S C 0.852 175.434 174.600 -0.031 0.000 1.195 100 S CA -0.010 58.210 58.200 0.034 0.000 1.050 100 S CB 1.940 65.204 63.200 0.107 0.000 1.012 100 S HN 0.959 nan 8.310 nan 0.000 0.511 101 A N 1.585 124.386 122.820 -0.032 0.000 2.178 101 A HA 0.230 4.549 4.320 -0.002 0.000 0.211 101 A C 0.716 178.249 177.584 -0.086 0.000 1.157 101 A CA 0.312 52.316 52.037 -0.055 0.000 0.780 101 A CB -0.766 18.214 19.000 -0.034 0.000 0.828 101 A HN 0.973 nan 8.150 nan 0.000 0.476 102 N N -1.993 116.650 118.700 -0.095 0.000 3.204 102 N HA 0.350 5.089 4.740 -0.002 0.000 0.285 102 N C -0.475 174.913 175.510 -0.203 0.000 1.536 102 N CA -0.872 52.099 53.050 -0.133 0.000 0.832 102 N CB 0.529 38.974 38.487 -0.071 0.000 1.645 102 N HN -0.031 nan 8.380 nan 0.000 0.586 103 R N -0.997 119.367 120.500 -0.227 0.000 2.596 103 R HA 0.243 4.582 4.340 -0.002 0.000 0.369 103 R C -0.998 175.365 176.300 0.105 0.000 1.042 103 R CA -0.441 55.501 56.100 -0.263 0.000 1.120 103 R CB 0.349 30.188 30.300 -0.770 0.000 1.353 103 R HN 0.512 nan 8.270 nan 0.000 0.564 104 D N 1.967 122.405 120.400 0.062 0.000 2.346 104 D HA 0.100 4.739 4.640 -0.002 0.000 0.260 104 D C 0.003 176.336 176.300 0.055 0.000 1.252 104 D CA 0.697 54.740 54.000 0.072 0.000 0.895 104 D CB 1.257 42.078 40.800 0.034 0.000 1.097 104 D HN -0.003 nan 8.370 nan 0.000 0.489 105 I N 1.808 122.375 120.570 -0.005 0.000 2.509 105 I HA 0.162 4.330 4.170 -0.002 0.000 0.293 105 I C -0.108 175.909 176.117 -0.167 0.000 1.020 105 I CA -0.684 60.492 61.300 -0.206 0.000 1.088 105 I CB 1.893 39.447 38.000 -0.744 0.000 1.267 105 I HN 0.364 nan 8.210 nan 0.000 0.430 106 C N 8.615 127.846 119.300 -0.114 0.000 2.437 106 C HA 0.527 4.986 4.460 -0.002 0.000 0.307 106 C C 0.269 175.245 174.990 -0.023 0.000 1.093 106 C CA -0.637 58.361 59.018 -0.034 0.000 1.463 106 C CB -1.102 26.641 27.740 0.006 0.000 1.926 106 C HN 0.622 nan 8.230 nan 0.000 0.420 107 I N 4.751 125.321 120.570 0.001 0.000 2.634 107 I HA 0.402 4.571 4.170 -0.002 0.000 0.284 107 I C 0.484 176.677 176.117 0.127 0.000 1.124 107 I CA -0.001 61.350 61.300 0.085 0.000 1.417 107 I CB 0.521 38.622 38.000 0.169 0.000 1.396 107 I HN 0.715 nan 8.210 nan 0.000 0.571 108 N N 3.657 122.455 118.700 0.163 0.000 2.366 108 N HA 0.070 4.809 4.740 -0.002 0.000 0.277 108 N C 0.222 175.763 175.510 0.052 0.000 1.275 108 N CA -0.378 52.723 53.050 0.084 0.000 0.964 108 N CB 0.204 38.719 38.487 0.047 0.000 1.167 108 N HN 0.605 nan 8.380 nan 0.000 0.568 109 D N -0.569 119.822 120.400 -0.015 0.000 2.350 109 D HA -0.086 4.553 4.640 -0.002 0.000 0.216 109 D C 0.837 177.053 176.300 -0.140 0.000 0.968 109 D CA 0.695 54.667 54.000 -0.046 0.000 0.894 109 D CB -0.051 40.724 40.800 -0.042 0.000 0.909 109 D HN 0.663 nan 8.370 nan 0.000 0.520 110 E N -0.516 119.511 120.200 -0.288 0.000 2.265 110 E HA -0.080 4.269 4.350 -0.002 0.000 0.196 110 E C -0.057 176.087 176.600 -0.761 0.000 0.996 110 E CA 0.573 56.625 56.400 -0.580 0.000 0.832 110 E CB 0.139 29.326 29.700 -0.854 0.000 0.756 110 E HN 0.209 nan 8.360 nan 0.000 0.491 111 F N -0.175 119.754 119.950 -0.034 0.000 2.546 111 F HA 0.194 4.721 4.527 -0.001 0.000 0.320 111 F C 1.165 176.935 175.800 -0.050 0.000 1.076 111 F CA -0.935 57.031 58.000 -0.057 0.000 0.928 111 F CB 1.486 40.461 39.000 -0.041 0.000 1.189 111 F HN -0.226 nan 8.300 nan 0.000 0.465 112 Q N -0.655 119.204 119.800 0.100 0.000 2.317 112 Q HA 0.288 4.627 4.340 -0.002 0.000 0.220 112 Q C -0.711 175.307 176.000 0.029 0.000 0.873 112 Q CA 0.201 56.025 55.803 0.034 0.000 0.936 112 Q CB 1.126 29.849 28.738 -0.027 0.000 1.105 112 Q HN 0.589 nan 8.270 nan 0.000 0.520 113 D N -0.596 119.806 120.400 0.004 0.000 2.671 113 D HA 0.310 4.949 4.640 -0.002 0.000 0.273 113 D C -1.812 174.523 176.300 0.058 0.000 1.264 113 D CA -0.606 53.396 54.000 0.004 0.000 0.788 113 D CB 1.460 42.229 40.800 -0.053 0.000 1.324 113 D HN 0.125 nan 8.370 nan 0.000 0.424 114 Y N -1.071 119.272 120.300 0.071 0.000 2.655 114 Y HA 0.895 5.444 4.550 -0.002 0.000 0.336 114 Y C -1.734 174.295 175.900 0.215 0.000 1.154 114 Y CA -1.156 57.003 58.100 0.098 0.000 1.055 114 Y CB 1.136 39.528 38.460 -0.113 0.000 1.295 114 Y HN 0.527 nan 8.280 nan 0.000 0.465 115 A N 0.566 123.488 122.820 0.170 0.000 2.547 115 A HA 0.597 4.916 4.320 -0.002 0.000 0.297 115 A C -2.555 174.961 177.584 -0.113 0.000 1.056 115 A CA -0.772 51.274 52.037 0.014 0.000 0.688 115 A CB 0.763 19.744 19.000 -0.033 0.000 1.282 115 A HN 0.749 nan 8.150 nan 0.000 0.400 116 W N 1.960 123.295 121.300 0.059 0.000 2.308 116 W HA 0.541 5.201 4.660 -0.002 0.000 0.311 116 W C -0.428 176.071 176.519 -0.034 0.000 1.088 116 W CA -0.278 57.082 57.345 0.024 0.000 1.309 116 W CB 1.815 31.297 29.460 0.037 0.000 1.229 116 W HN 0.445 nan 8.180 nan 0.000 0.427 117 V N 4.149 124.118 119.914 0.091 0.000 2.417 117 V HA 0.616 4.735 4.120 -0.002 0.000 0.291 117 V C 0.527 176.665 176.094 0.074 0.000 1.024 117 V CA -1.350 60.934 62.300 -0.027 0.000 0.861 117 V CB 0.887 32.508 31.823 -0.338 0.000 0.985 117 V HN 0.601 nan 8.190 nan 0.000 0.436 118 A N 6.607 129.468 122.820 0.067 0.000 2.483 118 A HA 0.416 4.735 4.320 -0.002 0.000 0.238 118 A C -1.252 176.384 177.584 0.086 0.000 1.070 118 A CA -0.718 51.369 52.037 0.083 0.000 0.770 118 A CB -0.072 18.961 19.000 0.054 0.000 1.008 118 A HN 0.721 nan 8.150 nan 0.000 0.497 119 P HA -0.222 nan 4.420 nan 0.000 0.215 119 P C 1.644 178.950 177.300 0.010 0.000 1.157 119 P CA 2.452 65.596 63.100 0.074 0.000 0.874 119 P CB 0.072 31.833 31.700 0.102 0.000 0.790 120 A N -0.280 122.551 122.820 0.019 0.000 2.024 120 A HA -0.135 4.184 4.320 -0.002 0.000 0.220 120 A C 2.232 179.824 177.584 0.012 0.000 1.164 120 A CA 2.060 54.102 52.037 0.009 0.000 0.643 120 A CB -1.475 17.532 19.000 0.011 0.000 0.806 120 A HN 0.239 nan 8.150 nan 0.000 0.451 121 A N -0.817 122.019 122.820 0.027 0.000 2.123 121 A HA 0.285 4.604 4.320 -0.002 0.000 0.214 121 A C 1.962 179.594 177.584 0.079 0.000 1.152 121 A CA 0.647 52.721 52.037 0.062 0.000 0.728 121 A CB -0.392 18.671 19.000 0.105 0.000 0.814 121 A HN 0.444 nan 8.150 nan 0.000 0.464 122 L N -0.604 120.611 121.223 -0.013 0.000 2.042 122 L HA -0.232 4.107 4.340 -0.002 0.000 0.210 122 L C 3.037 179.908 176.870 0.002 0.000 1.076 122 L CA 1.254 56.048 54.840 -0.076 0.000 0.749 122 L CB -0.483 41.486 42.059 -0.149 0.000 0.893 122 L HN 0.427 nan 8.230 nan 0.000 0.432 123 A N -0.191 122.628 122.820 -0.001 0.000 1.972 123 A HA -0.133 4.186 4.320 -0.002 0.000 0.219 123 A C 2.194 179.789 177.584 0.019 0.000 1.169 123 A CA 1.300 53.338 52.037 0.001 0.000 0.635 123 A CB -0.602 18.391 19.000 -0.010 0.000 0.810 123 A HN 0.403 nan 8.150 nan 0.000 0.446 124 L N -1.779 119.464 121.223 0.035 0.000 2.395 124 L HA 0.000 4.339 4.340 -0.002 0.000 0.218 124 L C 0.492 177.332 176.870 -0.049 0.000 1.130 124 L CA -0.118 54.716 54.840 -0.010 0.000 0.826 124 L CB -0.385 41.652 42.059 -0.037 0.000 0.941 124 L HN 0.330 nan 8.230 nan 0.000 0.451 125 Y N 0.209 120.410 120.300 -0.165 0.000 2.379 125 Y HA -0.043 4.506 4.550 -0.002 0.000 0.337 125 Y C 0.808 176.655 175.900 -0.088 0.000 1.238 125 Y CA -0.587 57.373 58.100 -0.233 0.000 1.405 125 Y CB 0.213 38.434 38.460 -0.398 0.000 1.310 125 Y HN -0.116 nan 8.280 nan 0.000 0.569 126 D N 2.936 123.406 120.400 0.115 0.000 2.545 126 D HA 0.125 4.764 4.640 -0.002 0.000 0.227 126 D C -0.819 175.644 176.300 0.273 0.000 1.150 126 D CA 0.107 54.211 54.000 0.173 0.000 1.046 126 D CB -0.727 40.187 40.800 0.189 0.000 1.098 126 D HN 0.351 nan 8.370 nan 0.000 0.502 127 L N 2.648 123.976 121.223 0.176 0.000 2.397 127 L HA 0.160 4.499 4.340 -0.002 0.000 0.271 127 L C 1.203 178.124 176.870 0.084 0.000 1.148 127 L CA -0.939 53.993 54.840 0.154 0.000 0.825 127 L CB 0.304 42.407 42.059 0.072 0.000 1.117 127 L HN 0.350 nan 8.230 nan 0.000 0.456 128 N N 2.162 120.916 118.700 0.090 0.000 2.326 128 N HA 0.017 4.756 4.740 -0.002 0.000 0.239 128 N C 0.701 176.182 175.510 -0.048 0.000 1.301 128 N CA -0.550 52.525 53.050 0.040 0.000 0.909 128 N CB 0.654 39.186 38.487 0.076 0.000 1.156 128 N HN 0.300 nan 8.380 nan 0.000 0.462 129 V N 0.138 119.994 119.914 -0.097 0.000 2.343 129 V HA -0.235 3.884 4.120 -0.002 0.000 0.247 129 V C 2.433 178.273 176.094 -0.424 0.000 1.051 129 V CA 2.518 64.650 62.300 -0.280 0.000 1.036 129 V CB -1.493 30.176 31.823 -0.256 0.000 0.654 129 V HN 0.874 nan 8.190 nan 0.000 0.451 130 A N -0.358 122.316 122.820 -0.244 0.000 1.902 130 A HA -0.220 4.099 4.320 -0.002 0.000 0.217 130 A C 2.398 179.858 177.584 -0.206 0.000 1.181 130 A CA 2.485 54.358 52.037 -0.272 0.000 0.623 130 A CB -0.936 17.948 19.000 -0.194 0.000 0.818 130 A HN 0.509 nan 8.150 nan 0.000 0.443 131 T N -0.885 113.607 114.554 -0.103 0.000 2.777 131 T HA -0.128 4.221 4.350 -0.002 0.000 0.266 131 T C 2.074 176.749 174.700 -0.043 0.000 1.040 131 T CA 1.464 63.538 62.100 -0.043 0.000 1.141 131 T CB -0.204 68.671 68.868 0.012 0.000 0.868 131 T HN 0.529 nan 8.240 nan 0.000 0.444 132 R N -0.004 120.456 120.500 -0.068 0.000 2.081 132 R HA -0.104 4.235 4.340 -0.002 0.000 0.235 132 R C 2.304 178.634 176.300 0.050 0.000 1.131 132 R CA 1.551 57.632 56.100 -0.031 0.000 0.960 132 R CB -0.251 30.021 30.300 -0.047 0.000 0.856 132 R HN 0.634 nan 8.270 nan 0.000 0.436 133 H N -1.547 117.489 119.070 -0.057 0.000 2.353 133 H HA -0.090 4.465 4.556 -0.002 0.000 0.300 133 H C 1.935 177.234 175.328 -0.049 0.000 1.090 133 H CA 1.525 57.535 56.048 -0.064 0.000 1.327 133 H CB 0.129 29.831 29.762 -0.100 0.000 1.383 133 H HN 0.236 nan 8.280 nan 0.000 0.508 134 T N 0.960 115.556 114.554 0.069 0.000 2.708 134 T HA -0.107 4.242 4.350 -0.002 0.000 0.266 134 T C 2.162 176.939 174.700 0.127 0.000 1.037 134 T CA 0.898 63.053 62.100 0.090 0.000 1.146 134 T CB -0.209 68.694 68.868 0.059 0.000 0.865 134 T HN 0.198 nan 8.240 nan 0.000 0.435 135 L N 0.640 121.884 121.223 0.035 0.000 2.141 135 L HA 0.009 4.348 4.340 -0.002 0.000 0.209 135 L C 3.004 179.864 176.870 -0.017 0.000 1.094 135 L CA 0.866 55.682 54.840 -0.040 0.000 0.763 135 L CB -0.640 41.355 42.059 -0.106 0.000 0.908 135 L HN 0.231 nan 8.230 nan 0.000 0.437 136 A N 0.176 123.011 122.820 0.024 0.000 1.877 136 A HA -0.224 4.095 4.320 -0.002 0.000 0.216 136 A C 2.202 179.817 177.584 0.051 0.000 1.186 136 A CA 1.515 53.568 52.037 0.026 0.000 0.620 136 A CB -0.699 18.325 19.000 0.041 0.000 0.822 136 A HN 0.294 nan 8.150 nan 0.000 0.443 137 L N -0.497 120.786 121.223 0.100 0.000 2.127 137 L HA -0.110 4.229 4.340 -0.002 0.000 0.211 137 L C 2.135 179.199 176.870 0.324 0.000 1.089 137 L CA 2.331 57.270 54.840 0.164 0.000 0.757 137 L CB -0.390 41.753 42.059 0.139 0.000 0.899 137 L HN 0.322 nan 8.230 nan 0.000 0.434 138 K N -0.035 120.527 120.400 0.271 0.000 2.432 138 K HA 0.156 4.475 4.320 -0.002 0.000 0.196 138 K C 1.163 177.714 176.600 -0.081 0.000 1.038 138 K CA 0.812 57.075 56.287 -0.041 0.000 0.986 138 K CB -0.243 32.023 32.500 -0.390 0.000 0.782 138 K HN 0.382 nan 8.250 nan 0.000 0.485 139 G N 0.202 108.985 108.800 -0.028 0.000 2.137 139 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.237 139 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.237 139 G C 0.456 175.310 174.900 -0.076 0.000 1.002 139 G CA 0.429 45.506 45.100 -0.039 0.000 0.702 139 G HN 0.300 nan 8.290 nan 0.000 0.515 140 L N -0.712 120.439 121.223 -0.120 0.000 2.585 140 L HA 0.423 4.762 4.340 -0.002 0.000 0.226 140 L C 1.541 178.343 176.870 -0.113 0.000 1.113 140 L CA 0.182 54.924 54.840 -0.163 0.000 0.876 140 L CB -0.036 41.827 42.059 -0.327 0.000 1.072 140 L HN 0.247 nan 8.230 nan 0.000 0.468 141 L N 0.000 121.178 121.223 -0.075 0.000 2.949 141 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 141 L CA 0.000 54.811 54.840 -0.049 0.000 0.813 141 L CB 0.000 42.038 42.059 -0.035 0.000 0.961 141 L HN 0.000 nan 8.230 nan 0.000 0.502