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 1xb4_1_D DATA FIRST_RESID 2 DATA SEQUENCE SALPPVYSFP PLYTRQPXXX TRRQQISTWI DIISQYCKTK KIWYMSVDGT DATA SEQUENCE VINXXXXXXX XXXXXXXXXX XXNLFNNEDI QRSVSQVFID EIWSQMTKEG DATA SEQUENCE KCLPIXXXXX XXXXXXXXXY FILWKSLDSW ASLILQWFXX XGKLNQVITL DATA SEQUENCE YELSXXXXXV NWEFHRMPES LLYYCLKPLC DRNXXTMLKD ENDKVIAIKV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.540 174.600 -0.100 0.000 1.055 2 S CA 0.000 58.152 58.200 -0.080 0.000 1.107 2 S CB 0.000 63.166 63.200 -0.056 0.000 0.593 3 A N 1.449 124.195 122.820 -0.124 0.000 2.251 3 A HA 0.690 5.010 4.320 -0.000 0.000 0.209 3 A C 0.519 177.970 177.584 -0.221 0.000 1.187 3 A CA -0.017 51.954 52.037 -0.110 0.000 0.823 3 A CB -0.455 18.561 19.000 0.026 0.000 0.846 3 A HN 0.482 nan 8.150 nan 0.000 0.486 4 L N -0.455 120.593 121.223 -0.292 0.000 2.303 4 L HA 0.488 4.828 4.340 -0.000 0.000 0.266 4 L C -2.624 174.124 176.870 -0.203 0.000 1.011 4 L CA -2.313 52.309 54.840 -0.363 0.000 0.818 4 L CB 1.629 43.311 42.059 -0.629 0.000 1.326 4 L HN -0.044 nan 8.230 nan 0.000 0.435 5 P HA 0.273 nan 4.420 nan 0.000 0.284 5 P C -2.149 175.129 177.300 -0.036 0.000 1.258 5 P CA -1.414 61.629 63.100 -0.096 0.000 0.824 5 P CB 0.439 32.075 31.700 -0.107 0.000 1.038 6 P HA -0.106 nan 4.420 nan 0.000 0.228 6 P C 1.079 178.375 177.300 -0.006 0.000 1.151 6 P CA 0.771 63.863 63.100 -0.013 0.000 0.770 6 P CB 0.237 31.913 31.700 -0.040 0.000 0.786 7 V N -1.720 118.170 119.914 -0.041 0.000 3.235 7 V HA -0.073 4.047 4.120 -0.000 0.000 0.259 7 V C 1.927 178.004 176.094 -0.028 0.000 1.133 7 V CA 0.440 62.700 62.300 -0.068 0.000 1.128 7 V CB -1.558 30.176 31.823 -0.148 0.000 0.757 7 V HN -0.082 nan 8.190 nan 0.000 0.469 8 Y N 1.056 121.267 120.300 -0.147 0.000 2.665 8 Y HA 0.135 4.685 4.550 -0.000 0.000 0.320 8 Y C 1.671 177.642 175.900 0.119 0.000 1.204 8 Y CA 1.133 59.136 58.100 -0.161 0.000 1.315 8 Y CB -0.134 38.245 38.460 -0.134 0.000 1.033 8 Y HN 0.410 nan 8.280 nan 0.000 0.509 9 S N -0.363 115.419 115.700 0.137 0.000 2.900 9 S HA 0.133 4.603 4.470 -0.000 0.000 0.253 9 S C -0.792 173.965 174.600 0.261 0.000 1.029 9 S CA -0.461 57.862 58.200 0.206 0.000 1.096 9 S CB -0.205 63.086 63.200 0.152 0.000 1.067 9 S HN 0.259 nan 8.310 nan 0.000 0.610 10 F N 3.993 123.961 119.950 0.029 0.000 2.377 10 F HA 0.412 4.939 4.527 -0.000 0.000 0.360 10 F C -2.041 173.813 175.800 0.090 0.000 1.147 10 F CA -2.793 55.217 58.000 0.016 0.000 1.170 10 F CB 0.925 39.892 39.000 -0.056 0.000 1.339 10 F HN -0.022 nan 8.300 nan 0.000 0.552 11 P HA -0.224 nan 4.420 nan 0.000 0.217 11 P C -1.333 175.882 177.300 -0.141 0.000 1.162 11 P CA 2.120 65.207 63.100 -0.022 0.000 0.901 11 P CB -0.777 30.863 31.700 -0.100 0.000 0.793 12 P HA -0.195 nan 4.420 nan 0.000 0.218 12 P C 1.541 178.776 177.300 -0.108 0.000 1.147 12 P CA 1.048 63.937 63.100 -0.351 0.000 0.827 12 P CB -0.434 30.894 31.700 -0.619 0.000 0.778 13 L N -2.228 118.952 121.223 -0.071 0.000 2.072 13 L HA -0.057 4.283 4.340 -0.000 0.000 0.205 13 L C 1.490 178.523 176.870 0.272 0.000 1.079 13 L CA 1.582 56.455 54.840 0.055 0.000 0.752 13 L CB -1.201 40.746 42.059 -0.186 0.000 0.906 13 L HN -0.099 nan 8.230 nan 0.000 0.436 14 Y N 0.111 120.571 120.300 0.266 0.000 2.544 14 Y HA 0.165 4.715 4.550 -0.000 0.000 0.356 14 Y C 0.076 176.066 175.900 0.150 0.000 1.173 14 Y CA 0.089 58.364 58.100 0.292 0.000 1.318 14 Y CB -0.686 37.868 38.460 0.155 0.000 1.207 14 Y HN 0.030 nan 8.280 nan 0.000 0.490 15 T N 0.182 114.876 114.554 0.233 0.000 3.143 15 T HA 0.245 4.595 4.350 -0.000 0.000 0.312 15 T C -0.164 174.474 174.700 -0.104 0.000 0.986 15 T CA -0.925 61.206 62.100 0.052 0.000 1.024 15 T CB 1.433 70.299 68.868 -0.004 0.000 1.030 15 T HN 0.196 nan 8.240 nan 0.000 0.448 16 R N 2.297 122.572 120.500 -0.375 0.000 2.924 16 R HA 0.214 4.554 4.340 -0.000 0.000 0.272 16 R C -0.222 175.789 176.300 -0.481 0.000 1.012 16 R CA 0.519 56.050 56.100 -0.948 0.000 1.171 16 R CB 0.421 30.204 30.300 -0.861 0.000 1.086 16 R HN 0.694 nan 8.270 nan 0.000 0.489 17 Q N 1.103 120.632 119.800 -0.452 0.000 2.503 17 Q HA 0.330 4.670 4.340 -0.000 0.000 0.268 17 Q C -2.594 173.326 176.000 -0.133 0.000 0.982 17 Q CA -1.657 54.024 55.803 -0.203 0.000 0.907 17 Q CB 2.328 31.000 28.738 -0.111 0.000 1.467 17 Q HN 0.444 nan 8.270 nan 0.000 0.394 23 R N 1.665 122.199 120.500 0.056 0.000 2.267 23 R HA -0.174 4.166 4.340 -0.000 0.000 0.259 23 R C 2.437 178.806 176.300 0.115 0.000 1.192 23 R CA 1.824 57.984 56.100 0.099 0.000 1.013 23 R CB -0.462 29.890 30.300 0.085 0.000 0.877 23 R HN 0.577 nan 8.270 nan 0.000 0.474 24 R N 0.670 121.217 120.500 0.078 0.000 2.261 24 R HA -0.220 4.120 4.340 -0.000 0.000 0.236 24 R C 1.709 178.050 176.300 0.067 0.000 1.141 24 R CA 2.168 58.310 56.100 0.070 0.000 1.001 24 R CB 0.028 30.356 30.300 0.048 0.000 0.866 24 R HN 0.512 nan 8.270 nan 0.000 0.468 25 Q N -1.557 118.284 119.800 0.068 0.000 2.280 25 Q HA 0.029 4.369 4.340 -0.000 0.000 0.244 25 Q C 1.600 177.643 176.000 0.072 0.000 0.847 25 Q CA 0.082 55.918 55.803 0.056 0.000 0.945 25 Q CB -0.126 28.634 28.738 0.037 0.000 1.115 25 Q HN 0.217 nan 8.270 nan 0.000 0.513 26 Q N 0.944 120.812 119.800 0.113 0.000 2.181 26 Q HA -0.144 4.196 4.340 -0.000 0.000 0.205 26 Q C 1.689 177.801 176.000 0.186 0.000 0.980 26 Q CA 1.980 57.875 55.803 0.154 0.000 0.862 26 Q CB -0.107 28.780 28.738 0.247 0.000 0.905 26 Q HN 0.681 nan 8.270 nan 0.000 0.429 27 I N -0.064 120.607 120.570 0.168 0.000 2.179 27 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 27 I C 2.405 178.569 176.117 0.078 0.000 1.088 27 I CA 1.085 62.438 61.300 0.088 0.000 1.357 27 I CB -0.604 37.414 38.000 0.030 0.000 1.051 27 I HN -0.001 nan 8.210 nan 0.000 0.409 28 S N 0.685 116.420 115.700 0.058 0.000 2.392 28 S HA -0.214 4.256 4.470 -0.000 0.000 0.232 28 S C 2.084 176.699 174.600 0.025 0.000 1.041 28 S CA 2.197 60.419 58.200 0.036 0.000 1.026 28 S CB -0.621 62.595 63.200 0.026 0.000 0.845 28 S HN 0.543 nan 8.310 nan 0.000 0.465 29 T N 0.368 114.927 114.554 0.009 0.000 2.674 29 T HA -0.136 4.214 4.350 -0.000 0.000 0.265 29 T C 1.374 176.025 174.700 -0.082 0.000 1.039 29 T CA 1.306 63.363 62.100 -0.072 0.000 1.150 29 T CB -0.484 68.299 68.868 -0.140 0.000 0.864 29 T HN 0.553 nan 8.240 nan 0.000 0.427 30 W N 1.201 122.462 121.300 -0.066 0.000 2.358 30 W HA 0.037 4.697 4.660 -0.000 0.000 0.303 30 W C 2.174 178.658 176.519 -0.059 0.000 1.208 30 W CA 0.252 57.555 57.345 -0.069 0.000 1.274 30 W CB -0.524 28.839 29.460 -0.161 0.000 1.138 30 W HN 0.194 nan 8.180 nan 0.000 0.515 31 I N 0.019 120.684 120.570 0.158 0.000 2.118 31 I HA -0.365 3.805 4.170 -0.000 0.000 0.241 31 I C 2.119 178.285 176.117 0.082 0.000 1.070 31 I CA 2.001 63.351 61.300 0.082 0.000 1.327 31 I CB -0.768 37.260 38.000 0.047 0.000 1.034 31 I HN -0.039 nan 8.210 nan 0.000 0.405 32 D N 1.196 121.625 120.400 0.048 0.000 2.092 32 D HA -0.183 4.457 4.640 -0.000 0.000 0.193 32 D C 2.174 178.483 176.300 0.015 0.000 0.994 32 D CA 1.479 55.490 54.000 0.018 0.000 0.828 32 D CB -0.069 40.720 40.800 -0.018 0.000 0.963 32 D HN 0.280 nan 8.370 nan 0.000 0.450 33 I N 0.529 121.101 120.570 0.004 0.000 2.145 33 I HA -0.305 3.865 4.170 -0.000 0.000 0.244 33 I C 2.153 178.317 176.117 0.077 0.000 1.075 33 I CA 0.649 61.944 61.300 -0.008 0.000 1.332 33 I CB -0.347 37.637 38.000 -0.027 0.000 1.033 33 I HN 0.214 nan 8.210 nan 0.000 0.410 34 I N 0.163 120.830 120.570 0.162 0.000 2.054 34 I HA -0.326 3.844 4.170 -0.000 0.000 0.231 34 I C 2.804 178.997 176.117 0.128 0.000 1.052 34 I CA 1.820 63.223 61.300 0.171 0.000 1.320 34 I CB -1.454 36.629 38.000 0.139 0.000 1.063 34 I HN 0.270 nan 8.210 nan 0.000 0.393 35 S N 0.405 116.173 115.700 0.113 0.000 2.390 35 S HA -0.289 4.180 4.470 -0.000 0.000 0.234 35 S C 1.899 176.490 174.600 -0.016 0.000 1.063 35 S CA 1.924 60.187 58.200 0.106 0.000 1.108 35 S CB -0.182 63.093 63.200 0.125 0.000 0.975 35 S HN 0.421 nan 8.310 nan 0.000 0.442 36 Q N -0.718 119.069 119.800 -0.023 0.000 2.224 36 Q HA -0.029 4.311 4.340 -0.000 0.000 0.203 36 Q C 1.732 177.674 176.000 -0.096 0.000 0.970 36 Q CA 1.116 56.864 55.803 -0.092 0.000 0.865 36 Q CB -0.825 27.870 28.738 -0.071 0.000 0.922 36 Q HN 0.804 nan 8.270 nan 0.000 0.445 37 Y N 1.103 121.282 120.300 -0.202 0.000 2.090 37 Y HA -0.236 4.314 4.550 -0.000 0.000 0.274 37 Y C 2.421 178.157 175.900 -0.273 0.000 1.110 37 Y CA 0.836 58.805 58.100 -0.217 0.000 1.092 37 Y CB -1.030 37.326 38.460 -0.174 0.000 0.992 37 Y HN 0.141 nan 8.280 nan 0.000 0.479 38 C N 1.926 121.025 119.300 -0.334 0.000 2.349 38 C HA -0.282 4.178 4.460 -0.000 0.000 0.274 38 C C 2.744 177.302 174.990 -0.720 0.000 1.178 38 C CA 1.807 60.499 59.018 -0.543 0.000 1.769 38 C CB -1.419 26.137 27.740 -0.305 0.000 2.047 38 C HN 0.652 nan 8.230 nan 0.000 0.448 39 K N 0.821 120.598 120.400 -1.039 0.000 2.071 39 K HA -0.317 4.003 4.320 -0.000 0.000 0.217 39 K C 2.034 178.055 176.600 -0.964 0.000 1.054 39 K CA 3.030 58.306 56.287 -1.686 0.000 0.937 39 K CB -0.535 31.184 32.500 -1.301 0.000 0.719 39 K HN 0.760 nan 8.250 nan 0.000 0.454 40 T N -1.125 113.108 114.554 -0.534 0.000 2.732 40 T HA -0.069 4.281 4.350 -0.000 0.000 0.261 40 T C 1.485 176.021 174.700 -0.273 0.000 1.040 40 T CA 1.028 62.936 62.100 -0.321 0.000 1.145 40 T CB -0.197 68.563 68.868 -0.180 0.000 0.866 40 T HN 0.222 nan 8.240 nan 0.000 0.427 41 K N 1.424 121.669 120.400 -0.257 0.000 2.706 41 K HA 0.133 4.452 4.320 -0.000 0.000 0.217 41 K C 0.115 176.543 176.600 -0.287 0.000 1.019 41 K CA -0.228 55.929 56.287 -0.217 0.000 1.181 41 K CB 0.036 32.427 32.500 -0.183 0.000 0.940 41 K HN 0.144 nan 8.250 nan 0.000 0.491 42 K N 0.437 120.614 120.400 -0.372 0.000 2.852 42 K HA -0.220 4.100 4.320 -0.000 0.000 0.248 42 K C 0.237 176.511 176.600 -0.543 0.000 0.967 42 K CA 0.873 56.896 56.287 -0.440 0.000 0.724 42 K CB -1.446 30.953 32.500 -0.168 0.000 1.223 42 K HN 0.298 nan 8.250 nan 0.000 0.480 43 I N -0.543 119.759 120.570 -0.447 0.000 2.754 43 I HA -0.102 4.068 4.170 -0.000 0.000 0.285 43 I C 1.626 177.619 176.117 -0.207 0.000 1.166 43 I CA 0.479 61.620 61.300 -0.266 0.000 1.417 43 I CB 0.080 37.905 38.000 -0.292 0.000 1.382 43 I HN 0.154 nan 8.210 nan 0.000 0.588 44 W N 2.847 124.216 121.300 0.115 0.000 3.638 44 W HA 0.167 4.827 4.660 -0.000 0.000 0.226 44 W C 0.383 177.040 176.519 0.231 0.000 1.065 44 W CA -0.005 57.479 57.345 0.230 0.000 1.751 44 W CB -0.435 28.979 29.460 -0.077 0.000 0.873 44 W HN 0.200 nan 8.180 nan 0.000 0.786 45 Y N 0.449 121.008 120.300 0.432 0.000 2.240 45 Y HA 0.311 4.861 4.550 -0.000 0.000 0.341 45 Y C 1.365 177.405 175.900 0.233 0.000 1.326 45 Y CA -0.077 58.184 58.100 0.269 0.000 1.569 45 Y CB 0.301 38.837 38.460 0.127 0.000 1.426 45 Y HN -0.257 nan 8.280 nan 0.000 0.587 46 M N -0.710 119.113 119.600 0.372 0.000 2.525 46 M HA -0.022 4.458 4.480 -0.000 0.000 0.467 46 M C 0.208 176.663 176.300 0.257 0.000 1.139 46 M CA 0.929 56.409 55.300 0.299 0.000 1.056 46 M CB -0.201 32.629 32.600 0.384 0.000 2.277 46 M HN 0.905 nan 8.290 nan 0.000 0.788 47 S N -0.353 115.434 115.700 0.144 0.000 3.426 47 S HA -0.208 4.262 4.470 -0.000 0.000 0.630 47 S C 0.389 175.038 174.600 0.083 0.000 2.670 47 S CA 1.057 59.288 58.200 0.052 0.000 3.374 47 S CB -1.054 62.208 63.200 0.102 0.000 0.296 47 S HN 0.160 nan 8.310 nan 0.000 1.445 48 V N 2.187 122.215 119.914 0.190 0.000 2.784 48 V HA 0.139 4.259 4.120 -0.000 0.000 0.231 48 V C 2.229 178.753 176.094 0.718 0.000 1.128 48 V CA 1.206 63.748 62.300 0.404 0.000 1.178 48 V CB -0.913 31.043 31.823 0.221 0.000 0.943 48 V HN 1.029 nan 8.190 nan 0.000 0.500 49 D N 0.617 121.287 120.400 0.449 0.000 2.392 49 D HA 0.128 4.768 4.640 -0.000 0.000 0.228 49 D C 1.329 177.914 176.300 0.476 0.000 1.003 49 D CA 1.398 55.666 54.000 0.447 0.000 0.917 49 D CB 0.168 41.125 40.800 0.262 0.000 0.890 49 D HN 0.625 nan 8.370 nan 0.000 0.532 50 G N 0.167 109.222 108.800 0.425 0.000 4.492 50 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.265 50 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.265 50 G C 0.253 175.258 174.900 0.176 0.000 1.702 50 G CA 0.472 45.694 45.100 0.205 0.000 1.266 50 G HN 0.816 nan 8.290 nan 0.000 0.643 51 T N 0.666 115.309 114.554 0.147 0.000 1.726 51 T HA 0.154 4.504 4.350 -0.000 0.000 0.622 51 T C 0.769 175.537 174.700 0.114 0.000 0.932 51 T CA 1.145 63.320 62.100 0.125 0.000 3.307 51 T CB -1.637 67.299 68.868 0.114 0.000 1.917 51 T HN 2.235 nan 8.240 nan 0.000 0.408 52 V N 1.873 121.856 119.914 0.115 0.000 2.790 52 V HA 0.109 4.229 4.120 -0.000 0.000 0.304 52 V C 1.130 177.271 176.094 0.079 0.000 1.142 52 V CA 0.248 62.607 62.300 0.098 0.000 1.282 52 V CB 0.139 32.031 31.823 0.115 0.000 0.877 52 V HN 0.803 nan 8.190 nan 0.000 0.504 53 I N 2.820 123.427 120.570 0.062 0.000 3.064 53 I HA 0.307 4.477 4.170 -0.000 0.000 0.340 53 I C 0.582 176.747 176.117 0.080 0.000 1.405 53 I CA -0.209 61.147 61.300 0.094 0.000 0.912 53 I CB 0.050 38.148 38.000 0.163 0.000 1.993 53 I HN 0.819 nan 8.210 nan 0.000 0.547 75 L N 0.564 121.866 121.223 0.130 0.000 2.599 75 L HA 0.471 4.811 4.340 -0.000 0.000 0.230 75 L C 0.092 177.090 176.870 0.213 0.000 1.141 75 L CA 1.313 56.256 54.840 0.171 0.000 0.877 75 L CB -0.271 41.811 42.059 0.039 0.000 1.009 75 L HN 0.361 nan 8.230 nan 0.000 0.447 76 F N -1.767 118.333 119.950 0.249 0.000 2.682 76 F HA 0.278 4.805 4.527 -0.000 0.000 0.308 76 F C 0.864 176.756 175.800 0.154 0.000 1.093 76 F CA -0.572 57.489 58.000 0.101 0.000 1.244 76 F CB 0.412 39.361 39.000 -0.085 0.000 1.052 76 F HN 0.012 nan 8.300 nan 0.000 0.573 77 N N 1.639 120.524 118.700 0.309 0.000 2.564 77 N HA 0.031 4.771 4.740 -0.000 0.000 0.248 77 N C -1.471 174.094 175.510 0.091 0.000 0.986 77 N CA -0.008 53.132 53.050 0.150 0.000 0.921 77 N CB 0.456 39.020 38.487 0.130 0.000 1.136 77 N HN -0.056 nan 8.380 nan 0.000 0.509 78 N N 3.208 121.847 118.700 -0.103 0.000 2.415 78 N HA 0.052 4.792 4.740 -0.000 0.000 0.246 78 N C 0.802 176.237 175.510 -0.126 0.000 1.078 78 N CA -0.043 52.906 53.050 -0.170 0.000 0.942 78 N CB 0.787 38.901 38.487 -0.621 0.000 1.140 78 N HN 0.466 nan 8.380 nan 0.000 0.501 79 E N 2.800 122.990 120.200 -0.016 0.000 2.017 79 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 79 E C 0.645 177.230 176.600 -0.025 0.000 0.997 79 E CA 1.345 57.738 56.400 -0.011 0.000 0.804 79 E CB -0.068 29.647 29.700 0.025 0.000 0.757 79 E HN 0.614 nan 8.360 nan 0.000 0.448 80 D N 0.772 121.170 120.400 -0.003 0.000 2.133 80 D HA -0.153 4.487 4.640 -0.000 0.000 0.195 80 D C 1.759 178.042 176.300 -0.029 0.000 0.997 80 D CA 0.821 54.821 54.000 0.000 0.000 0.840 80 D CB -0.123 40.696 40.800 0.033 0.000 0.947 80 D HN 0.159 nan 8.370 nan 0.000 0.452 81 I N 0.011 120.534 120.570 -0.080 0.000 3.419 81 I HA -0.014 4.156 4.170 -0.000 0.000 0.286 81 I C 0.261 176.296 176.117 -0.136 0.000 1.268 81 I CA 0.420 61.652 61.300 -0.113 0.000 1.414 81 I CB -0.726 37.160 38.000 -0.190 0.000 1.074 81 I HN 0.121 nan 8.210 nan 0.000 0.457 82 Q N 1.548 121.269 119.800 -0.132 0.000 2.460 82 Q HA -0.205 4.135 4.340 -0.000 0.000 0.311 82 Q C -0.432 175.481 176.000 -0.145 0.000 1.396 82 Q CA 0.517 56.256 55.803 -0.107 0.000 0.838 82 Q CB -0.751 27.950 28.738 -0.063 0.000 1.140 82 Q HN 0.335 nan 8.270 nan 0.000 0.415 83 R N -0.262 120.087 120.500 -0.252 0.000 2.668 83 R HA 0.677 5.017 4.340 -0.000 0.000 0.272 83 R C -0.922 175.206 176.300 -0.287 0.000 1.019 83 R CA -0.723 55.213 56.100 -0.273 0.000 0.894 83 R CB 2.369 32.450 30.300 -0.366 0.000 1.228 83 R HN 0.066 nan 8.270 nan 0.000 0.460 84 S N 0.188 115.837 115.700 -0.085 0.000 2.536 84 S HA 0.399 4.869 4.470 -0.000 0.000 0.271 84 S C -0.741 173.923 174.600 0.106 0.000 1.134 84 S CA -0.645 57.572 58.200 0.029 0.000 0.897 84 S CB 2.459 65.677 63.200 0.030 0.000 1.094 84 S HN 0.237 nan 8.310 nan 0.000 0.473 85 V N 3.533 123.523 119.914 0.127 0.000 2.555 85 V HA 0.269 4.389 4.120 -0.000 0.000 0.286 85 V C 0.832 176.910 176.094 -0.026 0.000 1.044 85 V CA -0.467 61.845 62.300 0.020 0.000 1.026 85 V CB 1.085 32.707 31.823 -0.335 0.000 0.981 85 V HN 1.006 nan 8.190 nan 0.000 0.480 86 S N 3.567 119.281 115.700 0.023 0.000 2.560 86 S HA 0.026 4.496 4.470 -0.000 0.000 0.284 86 S C 0.911 175.504 174.600 -0.011 0.000 1.327 86 S CA -0.100 58.109 58.200 0.016 0.000 1.055 86 S CB 1.130 64.343 63.200 0.021 0.000 0.868 86 S HN 0.717 nan 8.310 nan 0.000 0.506 87 Q N 2.845 122.648 119.800 0.005 0.000 2.112 87 Q HA -0.119 4.221 4.340 -0.000 0.000 0.206 87 Q C 1.778 177.792 176.000 0.024 0.000 0.987 87 Q CA 2.233 58.045 55.803 0.015 0.000 0.858 87 Q CB -1.118 27.654 28.738 0.056 0.000 0.905 87 Q HN 0.730 nan 8.270 nan 0.000 0.420 88 V N 0.474 120.414 119.914 0.043 0.000 2.250 88 V HA -0.305 3.815 4.120 -0.000 0.000 0.250 88 V C 2.069 178.225 176.094 0.102 0.000 1.060 88 V CA 2.346 64.683 62.300 0.061 0.000 1.030 88 V CB -0.868 30.981 31.823 0.042 0.000 0.643 88 V HN 0.496 nan 8.190 nan 0.000 0.445 89 F N 0.061 119.932 119.950 -0.132 0.000 2.051 89 F HA -0.213 4.314 4.527 -0.000 0.000 0.296 89 F C 2.395 178.015 175.800 -0.300 0.000 1.122 89 F CA 1.829 59.711 58.000 -0.197 0.000 1.201 89 F CB -0.074 38.783 39.000 -0.238 0.000 0.978 89 F HN 0.054 nan 8.300 nan 0.000 0.472 90 I N 0.644 120.969 120.570 -0.408 0.000 2.182 90 I HA -0.439 3.731 4.170 -0.000 0.000 0.248 90 I C 1.912 177.806 176.117 -0.371 0.000 1.073 90 I CA 1.716 62.572 61.300 -0.739 0.000 1.335 90 I CB -0.702 36.960 38.000 -0.563 0.000 1.031 90 I HN 0.257 nan 8.210 nan 0.000 0.420 91 D N 0.643 121.025 120.400 -0.030 0.000 2.117 91 D HA -0.173 4.466 4.640 -0.000 0.000 0.197 91 D C 2.089 178.434 176.300 0.075 0.000 0.987 91 D CA 1.303 55.400 54.000 0.161 0.000 0.829 91 D CB -0.301 40.592 40.800 0.156 0.000 0.961 91 D HN 0.494 nan 8.370 nan 0.000 0.460 92 E N 0.366 120.570 120.200 0.007 0.000 2.085 92 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 92 E C 2.255 178.794 176.600 -0.102 0.000 0.994 92 E CA 0.484 56.895 56.400 0.018 0.000 0.801 92 E CB 0.050 29.831 29.700 0.134 0.000 0.743 92 E HN 0.232 nan 8.360 nan 0.000 0.453 93 I N 0.093 120.447 120.570 -0.361 0.000 2.127 93 I HA -0.278 3.892 4.170 -0.000 0.000 0.241 93 I C 2.151 178.091 176.117 -0.295 0.000 1.075 93 I CA 1.564 62.564 61.300 -0.501 0.000 1.334 93 I CB -1.515 35.916 38.000 -0.948 0.000 1.040 93 I HN 0.309 nan 8.210 nan 0.000 0.405 94 W N 1.758 122.940 121.300 -0.196 0.000 2.332 94 W HA -0.282 4.378 4.660 -0.000 0.000 0.321 94 W C 3.162 179.583 176.519 -0.164 0.000 1.219 94 W CA 1.739 58.922 57.345 -0.270 0.000 1.277 94 W CB -0.789 28.465 29.460 -0.343 0.000 1.161 94 W HN 0.217 nan 8.180 nan 0.000 0.476 95 S N 0.293 116.112 115.700 0.199 0.000 2.368 95 S HA -0.400 4.070 4.470 -0.000 0.000 0.226 95 S C 1.774 176.431 174.600 0.094 0.000 1.044 95 S CA 1.729 60.014 58.200 0.141 0.000 1.062 95 S CB -1.112 62.162 63.200 0.123 0.000 0.931 95 S HN 0.310 nan 8.310 nan 0.000 0.440 96 Q N 1.509 121.343 119.800 0.057 0.000 2.045 96 Q HA -0.112 4.228 4.340 -0.000 0.000 0.206 96 Q C 2.219 178.246 176.000 0.046 0.000 0.991 96 Q CA 2.311 58.137 55.803 0.039 0.000 0.851 96 Q CB -0.695 28.047 28.738 0.007 0.000 0.911 96 Q HN 0.741 nan 8.270 nan 0.000 0.418 97 M N -0.819 118.807 119.600 0.043 0.000 2.279 97 M HA -0.154 4.325 4.480 -0.000 0.000 0.264 97 M C 1.260 177.613 176.300 0.089 0.000 1.062 97 M CA 1.892 57.232 55.300 0.066 0.000 1.099 97 M CB -0.038 32.614 32.600 0.087 0.000 1.394 97 M HN 0.280 nan 8.290 nan 0.000 0.426 98 T N -0.018 114.595 114.554 0.099 0.000 2.809 98 T HA -0.122 4.228 4.350 -0.000 0.000 0.260 98 T C 1.685 176.440 174.700 0.092 0.000 1.039 98 T CA 1.332 63.496 62.100 0.107 0.000 1.141 98 T CB -0.224 68.722 68.868 0.132 0.000 0.869 98 T HN 0.431 nan 8.240 nan 0.000 0.437 99 K N 1.311 121.760 120.400 0.081 0.000 2.074 99 K HA -0.172 4.148 4.320 -0.000 0.000 0.209 99 K C 1.996 178.631 176.600 0.059 0.000 1.048 99 K CA 1.529 57.857 56.287 0.068 0.000 0.926 99 K CB -0.064 32.472 32.500 0.060 0.000 0.713 99 K HN 0.407 nan 8.250 nan 0.000 0.444 100 E N -1.095 119.139 120.200 0.056 0.000 2.427 100 E HA -0.029 4.320 4.350 -0.000 0.000 0.196 100 E C 0.790 177.419 176.600 0.047 0.000 1.028 100 E CA 0.479 56.907 56.400 0.047 0.000 0.864 100 E CB 0.123 29.849 29.700 0.042 0.000 0.813 100 E HN 0.633 nan 8.360 nan 0.000 0.514 101 G N 1.841 110.676 108.800 0.059 0.000 2.147 101 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.244 101 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.244 101 G C 0.864 175.789 174.900 0.042 0.000 1.005 101 G CA 0.450 45.583 45.100 0.055 0.000 0.713 101 G HN 0.087 nan 8.290 nan 0.000 0.515 102 K N -0.665 119.768 120.400 0.055 0.000 2.361 102 K HA 0.219 4.539 4.320 -0.000 0.000 0.196 102 K C 1.499 178.141 176.600 0.070 0.000 1.039 102 K CA 1.214 57.537 56.287 0.060 0.000 1.001 102 K CB -0.132 32.415 32.500 0.078 0.000 0.795 102 K HN 1.028 nan 8.250 nan 0.000 0.495 103 C N -1.399 117.951 119.300 0.083 0.000 3.236 103 C HA 0.789 5.249 4.460 -0.000 0.000 0.312 103 C C -1.154 173.899 174.990 0.104 0.000 1.374 103 C CA -1.608 57.468 59.018 0.097 0.000 1.455 103 C CB 0.588 28.433 27.740 0.174 0.000 1.834 103 C HN 0.150 nan 8.230 nan 0.000 0.460 104 L N 1.585 122.904 121.223 0.160 0.000 2.406 104 L HA 0.689 5.029 4.340 -0.000 0.000 0.272 104 L C -2.798 174.265 176.870 0.322 0.000 0.980 104 L CA -2.115 52.855 54.840 0.216 0.000 0.831 104 L CB 1.676 43.838 42.059 0.173 0.000 1.253 104 L HN 0.563 nan 8.230 nan 0.000 0.406 105 P HA 0.370 nan 4.420 nan 0.000 0.275 105 P C -0.829 176.504 177.300 0.055 0.000 1.276 105 P CA 0.225 63.454 63.100 0.214 0.000 0.782 105 P CB 0.225 32.063 31.700 0.230 0.000 0.851 122 F N 3.454 123.543 119.950 0.231 0.000 2.404 122 F HA 0.640 5.167 4.527 -0.000 0.000 0.339 122 F C -0.546 175.398 175.800 0.240 0.000 1.105 122 F CA -0.972 57.146 58.000 0.197 0.000 1.087 122 F CB 0.549 39.591 39.000 0.071 0.000 1.143 122 F HN 0.229 nan 8.300 nan 0.000 0.491 123 I N 7.687 128.433 120.570 0.294 0.000 2.291 123 I HA 0.084 4.254 4.170 -0.000 0.000 0.292 123 I C 0.086 176.076 176.117 -0.211 0.000 1.064 123 I CA -0.408 60.974 61.300 0.137 0.000 1.269 123 I CB 0.733 38.938 38.000 0.341 0.000 1.418 123 I HN 0.630 nan 8.210 nan 0.000 0.485 124 L N 8.152 129.218 121.223 -0.261 0.000 2.672 124 L HA 0.094 4.434 4.340 -0.000 0.000 0.238 124 L C 1.056 177.865 176.870 -0.103 0.000 1.392 124 L CA 0.012 54.666 54.840 -0.309 0.000 1.238 124 L CB -0.562 41.386 42.059 -0.186 0.000 1.548 124 L HN 0.589 nan 8.230 nan 0.000 0.423 125 W N 1.254 122.522 121.300 -0.053 0.000 2.888 125 W HA 0.225 4.885 4.660 -0.000 0.000 0.412 125 W C -0.132 176.328 176.519 -0.098 0.000 0.916 125 W CA -0.714 56.600 57.345 -0.052 0.000 2.070 125 W CB -0.908 28.519 29.460 -0.055 0.000 0.838 125 W HN 0.430 nan 8.180 nan 0.000 0.717 126 K N 1.701 121.954 120.400 -0.246 0.000 2.632 126 K HA 0.012 4.332 4.320 -0.000 0.000 0.308 126 K C -0.185 176.147 176.600 -0.447 0.000 1.233 126 K CA -0.182 55.808 56.287 -0.495 0.000 1.122 126 K CB 0.097 31.911 32.500 -1.143 0.000 1.414 126 K HN 0.078 nan 8.250 nan 0.000 0.436 127 S N 3.584 119.124 115.700 -0.267 0.000 2.561 127 S HA -0.038 4.432 4.470 -0.000 0.000 0.294 127 S C 1.356 175.907 174.600 -0.081 0.000 1.294 127 S CA -0.125 57.999 58.200 -0.128 0.000 1.055 127 S CB 0.236 63.386 63.200 -0.083 0.000 0.819 127 S HN 0.470 nan 8.310 nan 0.000 0.503 128 L N 1.337 122.614 121.223 0.090 0.000 2.141 128 L HA 0.025 4.365 4.340 -0.000 0.000 0.209 128 L C 2.311 179.277 176.870 0.161 0.000 1.094 128 L CA 1.450 56.431 54.840 0.235 0.000 0.763 128 L CB -1.142 41.040 42.059 0.205 0.000 0.908 128 L HN 0.708 nan 8.230 nan 0.000 0.437 129 D N -0.595 119.850 120.400 0.075 0.000 2.264 129 D HA -0.142 4.498 4.640 -0.000 0.000 0.208 129 D C 2.191 178.517 176.300 0.043 0.000 0.966 129 D CA 1.085 55.117 54.000 0.054 0.000 0.864 129 D CB 0.428 41.246 40.800 0.030 0.000 0.933 129 D HN 0.377 nan 8.370 nan 0.000 0.499 130 S N -0.893 114.803 115.700 -0.007 0.000 2.317 130 S HA -0.110 4.360 4.470 -0.000 0.000 0.212 130 S C 1.873 176.505 174.600 0.053 0.000 1.030 130 S CA 0.875 59.041 58.200 -0.056 0.000 0.970 130 S CB -0.699 62.358 63.200 -0.238 0.000 0.928 130 S HN 0.429 nan 8.310 nan 0.000 0.451 131 W N 1.685 122.985 121.300 0.001 0.000 2.257 131 W HA -0.363 4.297 4.660 -0.000 0.000 0.325 131 W C 2.683 179.180 176.519 -0.036 0.000 1.296 131 W CA 0.961 58.306 57.345 -0.000 0.000 1.297 131 W CB -0.597 28.850 29.460 -0.022 0.000 1.131 131 W HN 0.489 nan 8.180 nan 0.000 0.492 132 A N -0.290 122.664 122.820 0.225 0.000 1.842 132 A HA -0.289 4.031 4.320 -0.000 0.000 0.217 132 A C 1.886 179.528 177.584 0.098 0.000 1.206 132 A CA 2.536 54.635 52.037 0.103 0.000 0.630 132 A CB -1.486 17.563 19.000 0.082 0.000 0.839 132 A HN 0.200 nan 8.150 nan 0.000 0.447 133 S N -0.724 115.044 115.700 0.113 0.000 2.407 133 S HA -0.200 4.270 4.470 -0.000 0.000 0.235 133 S C 1.809 176.520 174.600 0.184 0.000 1.036 133 S CA 1.639 59.914 58.200 0.125 0.000 1.013 133 S CB -0.524 62.736 63.200 0.101 0.000 0.820 133 S HN 0.467 nan 8.310 nan 0.000 0.476 134 L N 2.087 123.453 121.223 0.238 0.000 1.961 134 L HA -0.045 4.295 4.340 -0.000 0.000 0.209 134 L C 1.900 178.907 176.870 0.228 0.000 1.075 134 L CA 1.616 56.706 54.840 0.418 0.000 0.749 134 L CB -0.940 41.488 42.059 0.616 0.000 0.890 134 L HN 0.165 nan 8.230 nan 0.000 0.433 135 I N -0.248 120.214 120.570 -0.179 0.000 2.132 135 I HA -0.378 3.792 4.170 -0.000 0.000 0.238 135 I C 2.601 178.489 176.117 -0.382 0.000 1.012 135 I CA 2.061 62.922 61.300 -0.731 0.000 1.288 135 I CB -1.716 35.940 38.000 -0.574 0.000 0.997 135 I HN 0.409 nan 8.210 nan 0.000 0.402 136 L N 0.762 121.957 121.223 -0.047 0.000 2.043 136 L HA -0.243 4.097 4.340 -0.000 0.000 0.212 136 L C 2.609 179.585 176.870 0.176 0.000 1.075 136 L CA 1.925 56.867 54.840 0.170 0.000 0.752 136 L CB -1.011 41.162 42.059 0.191 0.000 0.891 136 L HN 0.364 nan 8.230 nan 0.000 0.432 137 Q N -1.789 118.145 119.800 0.222 0.000 2.226 137 Q HA -0.266 4.074 4.340 -0.000 0.000 0.204 137 Q C 2.030 178.213 176.000 0.304 0.000 0.975 137 Q CA 1.860 57.864 55.803 0.334 0.000 0.866 137 Q CB -0.383 28.663 28.738 0.513 0.000 0.915 137 Q HN 0.715 nan 8.270 nan 0.000 0.440 138 W N 0.547 121.676 121.300 -0.285 0.000 2.353 138 W HA -0.156 4.504 4.660 -0.000 0.000 0.319 138 W C 0.279 176.602 176.519 -0.327 0.000 1.207 138 W CA 0.816 57.684 57.345 -0.795 0.000 1.291 138 W CB -0.469 28.238 29.460 -1.255 0.000 1.159 138 W HN -0.011 nan 8.180 nan 0.000 0.478 144 K N 1.754 122.049 120.400 -0.175 0.000 2.363 144 K HA 0.378 4.698 4.320 -0.000 0.000 0.240 144 K C 0.642 177.313 176.600 0.119 0.000 1.169 144 K CA -0.477 55.807 56.287 -0.005 0.000 1.131 144 K CB 1.131 33.664 32.500 0.056 0.000 1.771 144 K HN 0.321 nan 8.250 nan 0.000 0.380 145 L N 1.439 122.687 121.223 0.040 0.000 2.080 145 L HA 0.124 4.464 4.340 -0.000 0.000 0.209 145 L C 0.613 177.421 176.870 -0.103 0.000 1.178 145 L CA 1.036 55.872 54.840 -0.007 0.000 1.430 145 L CB -0.793 41.267 42.059 0.002 0.000 1.236 145 L HN 0.410 nan 8.230 nan 0.000 0.736 146 N N 0.579 119.235 118.700 -0.074 0.000 2.718 146 N HA 0.075 4.814 4.740 -0.000 0.000 0.315 146 N C -1.195 174.276 175.510 -0.066 0.000 1.191 146 N CA 0.411 53.414 53.050 -0.079 0.000 1.172 146 N CB -0.601 37.858 38.487 -0.048 0.000 1.441 146 N HN 0.530 nan 8.380 nan 0.000 0.519 147 Q N -1.504 118.242 119.800 -0.089 0.000 2.848 147 Q HA 0.286 4.626 4.340 -0.000 0.000 0.288 147 Q C -1.849 174.118 176.000 -0.055 0.000 0.907 147 Q CA -0.931 54.842 55.803 -0.050 0.000 0.792 147 Q CB 0.298 29.031 28.738 -0.009 0.000 1.534 147 Q HN -0.116 nan 8.270 nan 0.000 0.419 148 V N 2.212 122.115 119.914 -0.019 0.000 2.427 148 V HA 0.463 4.583 4.120 -0.000 0.000 0.268 148 V C -0.044 176.080 176.094 0.049 0.000 1.046 148 V CA -0.106 62.193 62.300 -0.002 0.000 0.970 148 V CB 0.363 32.187 31.823 -0.000 0.000 1.001 148 V HN 0.752 nan 8.190 nan 0.000 0.476 149 I N 5.031 125.652 120.570 0.085 0.000 2.509 149 I HA 0.548 4.718 4.170 -0.000 0.000 0.293 149 I C 0.624 176.811 176.117 0.116 0.000 1.020 149 I CA -0.349 61.042 61.300 0.150 0.000 1.088 149 I CB 2.394 40.577 38.000 0.304 0.000 1.267 149 I HN 0.736 nan 8.210 nan 0.000 0.430 150 T N 5.032 119.645 114.554 0.098 0.000 2.919 150 T HA 0.227 4.577 4.350 -0.000 0.000 0.302 150 T C 1.437 176.172 174.700 0.059 0.000 1.031 150 T CA -0.651 61.497 62.100 0.080 0.000 1.127 150 T CB 1.039 69.965 68.868 0.098 0.000 0.952 150 T HN 0.604 nan 8.240 nan 0.000 0.540 151 L N 1.234 122.482 121.223 0.042 0.000 2.127 151 L HA -0.098 4.241 4.340 -0.000 0.000 0.211 151 L C 2.296 179.146 176.870 -0.033 0.000 1.089 151 L CA 1.702 56.535 54.840 -0.012 0.000 0.757 151 L CB -0.782 41.271 42.059 -0.009 0.000 0.899 151 L HN 0.801 nan 8.230 nan 0.000 0.434 152 Y N 1.150 121.391 120.300 -0.099 0.000 2.184 152 Y HA -0.260 4.290 4.550 -0.000 0.000 0.290 152 Y C 2.642 178.473 175.900 -0.113 0.000 1.129 152 Y CA 1.803 59.838 58.100 -0.109 0.000 1.144 152 Y CB -0.090 38.325 38.460 -0.076 0.000 0.995 152 Y HN 0.155 nan 8.280 nan 0.000 0.513 153 E N 0.124 120.375 120.200 0.084 0.000 2.393 153 E HA -0.196 4.154 4.350 -0.000 0.000 0.201 153 E C 1.810 178.311 176.600 -0.165 0.000 1.025 153 E CA 0.938 57.341 56.400 0.005 0.000 0.856 153 E CB -0.279 29.477 29.700 0.093 0.000 0.771 153 E HN 0.608 nan 8.360 nan 0.000 0.526 154 L N -0.039 121.036 121.223 -0.248 0.000 2.179 154 L HA 0.010 4.350 4.340 -0.000 0.000 0.208 154 L C 1.203 177.817 176.870 -0.428 0.000 1.096 154 L CA 0.549 55.159 54.840 -0.382 0.000 0.779 154 L CB -0.084 41.782 42.059 -0.322 0.000 0.922 154 L HN 0.106 nan 8.230 nan 0.000 0.443 162 N N 0.997 119.816 118.700 0.198 0.000 3.052 162 N HA 0.145 4.885 4.740 -0.000 0.000 0.302 162 N C 0.085 175.647 175.510 0.086 0.000 1.332 162 N CA -0.006 52.959 53.050 -0.141 0.000 1.129 162 N CB 0.492 38.867 38.487 -0.186 0.000 1.436 162 N HN 0.560 nan 8.380 nan 0.000 0.536 163 W N 0.826 121.973 121.300 -0.256 0.000 1.648 163 W HA 0.178 4.838 4.660 -0.000 0.000 0.641 163 W C 2.157 178.580 176.519 -0.160 0.000 1.396 163 W CA -0.180 57.045 57.345 -0.200 0.000 1.284 163 W CB -0.454 28.841 29.460 -0.275 0.000 3.442 163 W HN 0.135 nan 8.180 nan 0.000 0.773 164 E N -0.762 119.578 120.200 0.233 0.000 2.372 164 E HA -0.002 4.348 4.350 -0.000 0.000 0.201 164 E C 1.680 178.567 176.600 0.480 0.000 0.938 164 E CA 0.145 56.784 56.400 0.399 0.000 0.944 164 E CB -0.169 29.863 29.700 0.554 0.000 0.937 164 E HN 0.229 nan 8.360 nan 0.000 0.495 165 F N -0.163 120.040 119.950 0.422 0.000 2.769 165 F HA 0.280 4.807 4.527 -0.000 0.000 0.304 165 F C 0.595 176.338 175.800 -0.095 0.000 1.158 165 F CA -0.371 57.551 58.000 -0.130 0.000 1.398 165 F CB -1.101 37.736 39.000 -0.271 0.000 1.094 165 F HN -0.085 nan 8.300 nan 0.000 0.553 166 H N 1.948 120.814 119.070 -0.341 0.000 2.897 166 H HA 0.241 4.797 4.556 -0.000 0.000 0.347 166 H C 1.244 176.544 175.328 -0.046 0.000 1.068 166 H CA 0.456 56.343 56.048 -0.269 0.000 1.426 166 H CB 0.398 30.037 29.762 -0.206 0.000 1.410 166 H HN 0.219 nan 8.280 nan 0.000 0.597 167 R N 2.250 122.472 120.500 -0.463 0.000 3.994 167 R HA -0.222 4.118 4.340 -0.000 0.000 0.403 167 R C -0.337 175.733 176.300 -0.383 0.000 1.126 167 R CA 0.968 56.913 56.100 -0.259 0.000 1.143 167 R CB -1.658 28.700 30.300 0.096 0.000 1.695 167 R HN 0.811 nan 8.270 nan 0.000 0.555 168 M N 2.652 121.910 119.600 -0.569 0.000 2.435 168 M HA 0.124 4.604 4.480 -0.000 0.000 0.338 168 M C -1.906 173.865 176.300 -0.881 0.000 1.628 168 M CA -1.014 53.591 55.300 -1.158 0.000 1.215 168 M CB 0.530 32.528 32.600 -1.004 0.000 1.905 168 M HN -0.240 nan 8.290 nan 0.000 0.457 169 P HA -0.114 nan 4.420 nan 0.000 0.251 169 P C -0.002 177.011 177.300 -0.478 0.000 1.154 169 P CA 0.597 63.330 63.100 -0.612 0.000 0.805 169 P CB 0.204 31.499 31.700 -0.676 0.000 0.759 170 E N 2.099 122.114 120.200 -0.309 0.000 2.233 170 E HA -0.310 4.040 4.350 -0.000 0.000 0.210 170 E C 1.632 178.135 176.600 -0.161 0.000 1.046 170 E CA 2.160 58.441 56.400 -0.199 0.000 0.844 170 E CB -0.277 29.360 29.700 -0.105 0.000 0.741 170 E HN 0.574 nan 8.360 nan 0.000 0.465 171 S N -0.414 115.182 115.700 -0.172 0.000 2.584 171 S HA -0.074 4.396 4.470 -0.000 0.000 0.240 171 S C 1.564 176.075 174.600 -0.149 0.000 0.975 171 S CA 0.731 58.855 58.200 -0.127 0.000 0.949 171 S CB 0.077 63.222 63.200 -0.092 0.000 0.761 171 S HN 0.227 nan 8.310 nan 0.000 0.536 172 L N -0.768 120.274 121.223 -0.302 0.000 3.327 172 L HA 0.417 4.757 4.340 -0.000 0.000 0.299 172 L C 1.067 177.782 176.870 -0.258 0.000 1.201 172 L CA -0.025 54.568 54.840 -0.410 0.000 1.059 172 L CB 0.392 41.797 42.059 -1.091 0.000 1.488 172 L HN 0.231 nan 8.230 nan 0.000 0.609 173 L N -0.678 120.392 121.223 -0.256 0.000 2.650 173 L HA -0.020 4.320 4.340 -0.000 0.000 0.235 173 L C 1.653 178.508 176.870 -0.026 0.000 1.149 173 L CA 1.189 55.886 54.840 -0.238 0.000 0.887 173 L CB -0.488 41.398 42.059 -0.288 0.000 1.021 173 L HN 0.201 nan 8.230 nan 0.000 0.441 174 Y N -0.798 119.486 120.300 -0.027 0.000 2.163 174 Y HA -0.137 4.413 4.550 -0.000 0.000 0.288 174 Y C 2.008 178.032 175.900 0.206 0.000 1.112 174 Y CA 1.643 59.803 58.100 0.100 0.000 1.104 174 Y CB -0.762 37.806 38.460 0.182 0.000 1.016 174 Y HN 0.251 nan 8.280 nan 0.000 0.497 175 Y N -0.501 119.707 120.300 -0.152 0.000 2.151 175 Y HA -0.351 4.199 4.550 -0.000 0.000 0.284 175 Y C 2.799 178.620 175.900 -0.132 0.000 1.166 175 Y CA 0.960 58.939 58.100 -0.202 0.000 1.163 175 Y CB -0.823 37.644 38.460 0.012 0.000 0.974 175 Y HN 0.217 nan 8.280 nan 0.000 0.511 176 C N 0.145 119.518 119.300 0.122 0.000 2.413 176 C HA -0.190 4.270 4.460 -0.000 0.000 0.276 176 C C 2.623 177.614 174.990 0.001 0.000 1.248 176 C CA 0.535 59.600 59.018 0.079 0.000 1.742 176 C CB -1.396 26.356 27.740 0.020 0.000 2.017 176 C HN 0.541 nan 8.230 nan 0.000 0.481 177 L N 0.621 121.811 121.223 -0.054 0.000 2.141 177 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 177 L C 2.662 179.479 176.870 -0.089 0.000 1.094 177 L CA 1.389 56.195 54.840 -0.057 0.000 0.763 177 L CB -0.586 41.452 42.059 -0.036 0.000 0.908 177 L HN 0.472 nan 8.230 nan 0.000 0.437 178 K N 0.310 120.597 120.400 -0.187 0.000 1.988 178 K HA -0.209 4.111 4.320 -0.000 0.000 0.221 178 K C -0.342 176.200 176.600 -0.097 0.000 1.053 178 K CA 2.087 58.245 56.287 -0.215 0.000 0.959 178 K CB -1.420 30.898 32.500 -0.302 0.000 0.728 178 K HN 0.271 nan 8.250 nan 0.000 0.447 179 P HA -0.216 nan 4.420 nan 0.000 0.218 179 P C 1.394 178.692 177.300 -0.003 0.000 1.152 179 P CA 1.541 64.633 63.100 -0.014 0.000 0.857 179 P CB -0.146 31.564 31.700 0.017 0.000 0.787 180 L N -1.358 119.867 121.223 0.005 0.000 2.349 180 L HA -0.183 4.157 4.340 -0.000 0.000 0.220 180 L C 2.742 179.613 176.870 0.001 0.000 1.130 180 L CA 1.130 55.985 54.840 0.024 0.000 0.791 180 L CB -0.652 41.441 42.059 0.056 0.000 0.918 180 L HN 0.117 nan 8.230 nan 0.000 0.444 181 C N -0.304 118.983 119.300 -0.022 0.000 2.739 181 C HA -0.097 4.363 4.460 -0.000 0.000 0.285 181 C C 2.250 177.227 174.990 -0.022 0.000 1.301 181 C CA 0.267 59.268 59.018 -0.029 0.000 1.700 181 C CB -0.721 26.991 27.740 -0.046 0.000 2.147 181 C HN 0.528 nan 8.230 nan 0.000 0.510 182 D N 0.218 120.603 120.400 -0.026 0.000 2.565 182 D HA -0.227 4.413 4.640 -0.000 0.000 0.189 182 D C 1.607 177.902 176.300 -0.008 0.000 1.052 182 D CA 1.636 55.626 54.000 -0.018 0.000 0.889 182 D CB -0.259 40.531 40.800 -0.015 0.000 0.911 182 D HN 0.303 nan 8.370 nan 0.000 0.464 183 R N 1.076 121.575 120.500 -0.002 0.000 4.017 183 R HA 0.189 4.529 4.340 -0.000 0.000 0.272 183 R C -0.792 175.508 176.300 0.001 0.000 1.516 183 R CA -0.498 55.604 56.100 0.003 0.000 1.519 183 R CB -1.073 29.235 30.300 0.013 0.000 1.422 183 R HN 0.114 nan 8.270 nan 0.000 0.719 188 M N 3.042 122.645 119.600 0.004 0.000 2.047 188 M HA 0.533 5.013 4.480 -0.000 0.000 0.342 188 M C -1.210 175.104 176.300 0.023 0.000 1.058 188 M CA -0.545 54.772 55.300 0.028 0.000 0.991 188 M CB 1.272 33.919 32.600 0.079 0.000 1.474 188 M HN 0.341 nan 8.290 nan 0.000 0.419 189 L N 4.649 125.878 121.223 0.010 0.000 2.410 189 L HA 0.298 4.638 4.340 -0.000 0.000 0.273 189 L C 0.364 177.234 176.870 -0.000 0.000 1.144 189 L CA -0.146 54.695 54.840 0.001 0.000 0.863 189 L CB -0.277 41.779 42.059 -0.005 0.000 1.140 189 L HN 0.631 nan 8.230 nan 0.000 0.463 190 K N 0.918 121.313 120.400 -0.008 0.000 2.393 190 K HA 0.699 5.019 4.320 -0.000 0.000 0.241 190 K C -0.997 175.587 176.600 -0.026 0.000 1.055 190 K CA -0.995 55.279 56.287 -0.022 0.000 0.951 190 K CB 1.229 33.712 32.500 -0.027 0.000 1.285 190 K HN 0.551 nan 8.250 nan 0.000 0.500 191 D N -1.063 119.316 120.400 -0.035 0.000 2.666 191 D HA 0.040 4.680 4.640 -0.000 0.000 0.252 191 D C 0.369 176.648 176.300 -0.034 0.000 1.143 191 D CA -0.612 53.367 54.000 -0.034 0.000 1.096 191 D CB 0.262 41.038 40.800 -0.040 0.000 1.260 191 D HN 0.659 nan 8.370 nan 0.000 0.633 192 E N -1.244 118.937 120.200 -0.033 0.000 2.515 192 E HA -0.053 4.297 4.350 -0.000 0.000 0.201 192 E C -0.147 176.433 176.600 -0.034 0.000 1.071 192 E CA 0.747 57.129 56.400 -0.031 0.000 0.880 192 E CB -0.386 29.297 29.700 -0.028 0.000 0.828 192 E HN 0.345 nan 8.360 nan 0.000 0.540 193 N N 0.306 118.982 118.700 -0.041 0.000 2.194 193 N HA 0.069 4.809 4.740 -0.000 0.000 0.231 193 N C -0.656 174.822 175.510 -0.054 0.000 1.247 193 N CA 0.576 53.599 53.050 -0.046 0.000 0.884 193 N CB 0.800 39.257 38.487 -0.049 0.000 1.146 193 N HN 0.046 nan 8.380 nan 0.000 0.516 194 D N 0.330 120.699 120.400 -0.051 0.000 2.978 194 D HA -0.201 4.439 4.640 -0.000 0.000 0.205 194 D C 0.190 176.440 176.300 -0.084 0.000 1.093 194 D CA 1.169 55.134 54.000 -0.059 0.000 1.006 194 D CB -0.757 40.009 40.800 -0.057 0.000 1.116 194 D HN 0.397 nan 8.370 nan 0.000 0.419 195 K N 0.654 121.004 120.400 -0.084 0.000 2.295 195 K HA 0.358 4.678 4.320 -0.000 0.000 0.270 195 K C -0.438 176.108 176.600 -0.089 0.000 1.011 195 K CA -0.422 55.801 56.287 -0.106 0.000 0.953 195 K CB 0.858 33.305 32.500 -0.089 0.000 0.956 195 K HN -0.083 nan 8.250 nan 0.000 0.477 196 V N 6.427 126.276 119.914 -0.108 0.000 2.364 196 V HA 0.101 4.221 4.120 -0.000 0.000 0.272 196 V C 0.887 176.964 176.094 -0.028 0.000 1.036 196 V CA -0.572 61.700 62.300 -0.047 0.000 0.880 196 V CB 1.068 32.887 31.823 -0.007 0.000 0.991 196 V HN 0.791 nan 8.190 nan 0.000 0.460 197 I N 3.290 123.851 120.570 -0.015 0.000 3.645 197 I HA 0.423 4.593 4.170 -0.000 0.000 0.300 197 I C 0.940 177.066 176.117 0.016 0.000 1.260 197 I CA 0.730 62.025 61.300 -0.008 0.000 1.365 197 I CB -0.326 37.661 38.000 -0.021 0.000 1.077 197 I HN 0.725 nan 8.210 nan 0.000 0.439 198 A N 0.305 123.139 122.820 0.023 0.000 2.467 198 A HA 0.745 5.065 4.320 -0.000 0.000 0.301 198 A C -1.410 176.196 177.584 0.036 0.000 1.126 198 A CA -0.396 51.663 52.037 0.037 0.000 0.632 198 A CB 1.725 20.746 19.000 0.036 0.000 1.331 198 A HN -0.006 nan 8.150 nan 0.000 0.482 199 I N -0.895 119.696 120.570 0.035 0.000 3.181 199 I HA 0.690 4.860 4.170 -0.000 0.000 0.311 199 I C -1.599 174.476 176.117 -0.069 0.000 1.287 199 I CA -0.710 60.591 61.300 0.001 0.000 0.958 199 I CB 2.135 40.155 38.000 0.033 0.000 1.294 199 I HN 0.861 nan 8.210 nan 0.000 0.467 200 K N 3.711 124.025 120.400 -0.143 0.000 2.464 200 K HA 0.789 5.109 4.320 -0.000 0.000 0.253 200 K C -2.153 174.247 176.600 -0.333 0.000 0.933 200 K CA -0.485 55.662 56.287 -0.232 0.000 0.801 200 K CB 2.414 34.836 32.500 -0.130 0.000 1.271 200 K HN 0.492 nan 8.250 nan 0.000 0.430 201 V N 0.000 119.623 119.914 -0.484 0.000 2.409 201 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 201 V CA 0.000 62.051 62.300 -0.415 0.000 1.235 201 V CB 0.000 31.421 31.823 -0.671 0.000 1.184 201 V HN 0.000 nan 8.190 nan 0.000 0.556