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 1rss_1_A DATA FIRST_RESID 12 DATA SEQUENCE LQPDLVYGDV LVTAFINKIM RDGKKNLAAR IFYDACKIIQ EKTGQEPLKV DATA SEQUENCE FKQAVENVKP RMEVRSRRVG GANYQVPMEV SPRRQQSLAL RWLVQAANQR DATA SEQUENCE PERRAAVRIA HELMDAAEGK GGAVKKKEDV ERMAEXXXXX AHYRW 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 12 L HA 0.000 nan 4.340 nan 0.000 0.249 12 L C 0.000 176.877 176.870 0.011 0.000 1.165 12 L CA 0.000 54.843 54.840 0.005 0.000 0.813 12 L CB 0.000 42.062 42.059 0.005 0.000 0.961 13 Q N 2.717 122.524 119.800 0.012 0.000 2.259 13 Q HA 0.389 4.729 4.340 -0.000 0.000 0.246 13 Q C -2.320 173.697 176.000 0.029 0.000 0.920 13 Q CA -1.574 54.241 55.803 0.019 0.000 0.895 13 Q CB 1.415 30.163 28.738 0.017 0.000 1.220 13 Q HN 0.235 nan 8.270 nan 0.000 0.439 14 P HA -0.036 nan 4.420 nan 0.000 0.271 14 P C -0.379 176.962 177.300 0.068 0.000 1.218 14 P CA -0.248 62.886 63.100 0.056 0.000 0.780 14 P CB 0.699 32.434 31.700 0.058 0.000 0.901 15 D N 2.702 123.160 120.400 0.097 0.000 2.362 15 D HA -0.073 4.567 4.640 -0.000 0.000 0.238 15 D C 1.247 177.621 176.300 0.124 0.000 1.212 15 D CA -0.413 53.666 54.000 0.132 0.000 0.902 15 D CB 0.864 41.783 40.800 0.198 0.000 1.180 15 D HN 0.175 nan 8.370 nan 0.000 0.445 16 L N 2.296 123.594 121.223 0.125 0.000 1.989 16 L HA -0.206 4.134 4.340 -0.000 0.000 0.211 16 L C 2.104 178.929 176.870 -0.075 0.000 1.071 16 L CA 1.609 56.464 54.840 0.024 0.000 0.749 16 L CB -0.532 41.531 42.059 0.006 0.000 0.890 16 L HN 0.441 nan 8.230 nan 0.000 0.431 17 V N -1.204 118.598 119.914 -0.186 0.000 2.283 17 V HA -0.233 3.887 4.120 -0.000 0.000 0.243 17 V C 2.040 177.901 176.094 -0.389 0.000 1.039 17 V CA 1.860 63.887 62.300 -0.455 0.000 1.016 17 V CB -0.789 30.455 31.823 -0.964 0.000 0.650 17 V HN 0.488 nan 8.190 nan 0.000 0.449 18 Y N 0.332 120.700 120.300 0.113 0.000 2.462 18 Y HA 0.477 5.028 4.550 0.000 0.000 0.261 18 Y C 1.850 177.801 175.900 0.086 0.000 1.146 18 Y CA 0.039 58.206 58.100 0.112 0.000 1.283 18 Y CB -0.365 38.199 38.460 0.174 0.000 1.090 18 Y HN 0.317 nan 8.280 nan 0.000 0.526 19 G N 1.578 110.484 108.800 0.176 0.000 2.338 19 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.296 19 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.296 19 G C -0.511 174.472 174.900 0.138 0.000 1.040 19 G CA 0.662 45.835 45.100 0.122 0.000 1.004 19 G HN 0.392 nan 8.290 nan 0.000 0.509 20 D N -0.790 119.710 120.400 0.167 0.000 2.649 20 D HA 0.400 5.040 4.640 -0.000 0.000 0.249 20 D C 1.528 177.891 176.300 0.104 0.000 1.112 20 D CA -0.014 54.072 54.000 0.143 0.000 0.850 20 D CB 2.076 42.990 40.800 0.190 0.000 1.399 20 D HN 0.414 nan 8.370 nan 0.000 0.503 21 V N 2.678 122.639 119.914 0.077 0.000 2.871 21 V HA -0.055 4.065 4.120 -0.000 0.000 0.256 21 V C 2.061 178.191 176.094 0.060 0.000 1.082 21 V CA 0.650 62.982 62.300 0.054 0.000 1.105 21 V CB -0.466 31.379 31.823 0.037 0.000 0.713 21 V HN 0.486 nan 8.190 nan 0.000 0.473 22 L N 0.284 121.563 121.223 0.094 0.000 2.156 22 L HA 0.057 4.397 4.340 -0.000 0.000 0.208 22 L C 2.412 179.410 176.870 0.215 0.000 1.095 22 L CA 1.772 56.695 54.840 0.139 0.000 0.770 22 L CB -0.415 41.716 42.059 0.121 0.000 0.914 22 L HN 0.156 nan 8.230 nan 0.000 0.439 23 V N -0.724 119.263 119.914 0.122 0.000 2.307 23 V HA -0.278 3.842 4.120 -0.000 0.000 0.245 23 V C 2.461 178.392 176.094 -0.272 0.000 1.045 23 V CA 2.219 64.364 62.300 -0.258 0.000 1.024 23 V CB -0.979 30.723 31.823 -0.203 0.000 0.651 23 V HN 0.517 nan 8.190 nan 0.000 0.449 24 T N 0.483 114.981 114.554 -0.094 0.000 2.720 24 T HA -0.184 4.166 4.350 -0.000 0.000 0.268 24 T C 2.026 176.690 174.700 -0.061 0.000 1.037 24 T CA 1.669 63.723 62.100 -0.075 0.000 1.144 24 T CB -0.424 68.435 68.868 -0.015 0.000 0.864 24 T HN 0.571 nan 8.240 nan 0.000 0.444 25 A N 0.481 123.299 122.820 -0.004 0.000 1.969 25 A HA 0.011 4.331 4.320 -0.000 0.000 0.218 25 A C 1.976 179.575 177.584 0.025 0.000 1.169 25 A CA 1.103 53.148 52.037 0.014 0.000 0.635 25 A CB -0.808 18.219 19.000 0.044 0.000 0.810 25 A HN 0.479 nan 8.150 nan 0.000 0.445 26 F N 0.363 120.245 119.950 -0.114 0.000 2.163 26 F HA -0.012 4.515 4.527 -0.000 0.000 0.297 26 F C 1.937 177.614 175.800 -0.206 0.000 1.094 26 F CA 1.230 59.156 58.000 -0.123 0.000 1.290 26 F CB -0.166 38.745 39.000 -0.150 0.000 1.017 26 F HN 0.145 nan 8.300 nan 0.000 0.483 27 I N 0.396 120.822 120.570 -0.240 0.000 2.335 27 I HA -0.340 3.830 4.170 -0.000 0.000 0.251 27 I C 1.632 177.634 176.117 -0.192 0.000 1.129 27 I CA 1.092 62.240 61.300 -0.254 0.000 1.402 27 I CB -0.548 37.299 38.000 -0.255 0.000 1.069 27 I HN 0.168 nan 8.210 nan 0.000 0.424 28 N N 0.588 119.196 118.700 -0.154 0.000 2.331 28 N HA -0.107 4.633 4.740 -0.000 0.000 0.180 28 N C 1.745 177.169 175.510 -0.144 0.000 1.019 28 N CA 0.847 53.827 53.050 -0.117 0.000 0.881 28 N CB -0.091 38.349 38.487 -0.078 0.000 0.972 28 N HN 0.221 nan 8.380 nan 0.000 0.435 29 K N 0.816 121.085 120.400 -0.218 0.000 2.076 29 K HA 0.148 4.468 4.320 -0.000 0.000 0.204 29 K C 1.994 178.431 176.600 -0.271 0.000 1.051 29 K CA 0.382 56.520 56.287 -0.250 0.000 0.949 29 K CB -0.234 32.060 32.500 -0.344 0.000 0.726 29 K HN 0.240 nan 8.250 nan 0.000 0.443 30 I N 0.925 121.280 120.570 -0.358 0.000 2.394 30 I HA -0.134 4.036 4.170 -0.000 0.000 0.251 30 I C 1.612 177.644 176.117 -0.142 0.000 1.136 30 I CA 0.127 61.272 61.300 -0.259 0.000 1.425 30 I CB -0.091 37.762 38.000 -0.245 0.000 1.079 30 I HN 0.186 nan 8.210 nan 0.000 0.425 31 M N 1.607 121.129 119.600 -0.129 0.000 2.252 31 M HA 0.096 4.575 4.480 -0.000 0.000 0.333 31 M C -0.014 176.248 176.300 -0.064 0.000 1.111 31 M CA 0.974 56.226 55.300 -0.081 0.000 1.140 31 M CB 0.464 33.020 32.600 -0.073 0.000 1.538 31 M HN 0.069 nan 8.290 nan 0.000 0.448 32 R N 2.019 122.493 120.500 -0.044 0.000 2.604 32 R HA 0.167 4.507 4.340 -0.000 0.000 0.270 32 R C -0.801 175.484 176.300 -0.024 0.000 1.052 32 R CA -0.183 55.897 56.100 -0.033 0.000 0.902 32 R CB 1.123 31.405 30.300 -0.030 0.000 1.233 32 R HN 0.924 nan 8.270 nan 0.000 0.455 33 D N 1.801 122.189 120.400 -0.020 0.000 3.077 33 D HA -0.146 4.494 4.640 -0.000 0.000 0.212 33 D C 0.453 176.745 176.300 -0.014 0.000 1.125 33 D CA 2.048 56.040 54.000 -0.014 0.000 0.970 33 D CB -0.725 40.068 40.800 -0.011 0.000 1.110 33 D HN 1.048 nan 8.370 nan 0.000 0.419 34 G N 0.373 109.162 108.800 -0.018 0.000 2.249 34 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.273 34 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.273 34 G C 0.228 175.120 174.900 -0.014 0.000 1.036 34 G CA 0.559 45.648 45.100 -0.017 0.000 0.824 34 G HN 0.504 nan 8.290 nan 0.000 0.504 35 K N 0.068 120.459 120.400 -0.015 0.000 2.559 35 K HA 0.242 4.562 4.320 -0.000 0.000 0.236 35 K C 1.596 178.190 176.600 -0.010 0.000 1.185 35 K CA -0.455 55.827 56.287 -0.010 0.000 1.157 35 K CB 0.422 32.918 32.500 -0.007 0.000 1.782 35 K HN 0.282 nan 8.250 nan 0.000 0.419 36 K N 0.990 121.384 120.400 -0.010 0.000 2.218 36 K HA -0.211 4.109 4.320 -0.000 0.000 0.205 36 K C 1.602 178.207 176.600 0.008 0.000 1.046 36 K CA 1.495 57.776 56.287 -0.010 0.000 0.933 36 K CB -0.042 32.455 32.500 -0.005 0.000 0.728 36 K HN 0.539 nan 8.250 nan 0.000 0.454 37 N N 1.475 120.184 118.700 0.015 0.000 2.018 37 N HA -0.233 4.507 4.740 -0.000 0.000 0.196 37 N C 1.944 177.475 175.510 0.034 0.000 1.043 37 N CA 1.300 54.367 53.050 0.029 0.000 0.856 37 N CB -0.528 37.972 38.487 0.021 0.000 1.042 37 N HN 0.066 nan 8.380 nan 0.000 0.423 38 L N 1.391 122.625 121.223 0.019 0.000 2.056 38 L HA 0.053 4.393 4.340 -0.000 0.000 0.207 38 L C 2.691 179.570 176.870 0.016 0.000 1.078 38 L CA 1.506 56.357 54.840 0.018 0.000 0.749 38 L CB -1.036 41.027 42.059 0.007 0.000 0.901 38 L HN 0.307 nan 8.230 nan 0.000 0.433 39 A N -0.419 122.400 122.820 -0.002 0.000 1.883 39 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 39 A C 2.463 180.037 177.584 -0.017 0.000 1.186 39 A CA 2.183 54.207 52.037 -0.022 0.000 0.624 39 A CB -1.257 17.712 19.000 -0.053 0.000 0.822 39 A HN 0.559 nan 8.150 nan 0.000 0.444 40 A N -0.372 122.441 122.820 -0.012 0.000 1.902 40 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 40 A C 2.247 179.850 177.584 0.031 0.000 1.181 40 A CA 1.570 53.581 52.037 -0.042 0.000 0.623 40 A CB -0.496 18.573 19.000 0.115 0.000 0.818 40 A HN 0.567 nan 8.150 nan 0.000 0.443 41 R N -0.577 119.997 120.500 0.125 0.000 2.081 41 R HA -0.066 4.274 4.340 -0.000 0.000 0.235 41 R C 2.022 178.379 176.300 0.096 0.000 1.131 41 R CA 1.561 57.754 56.100 0.155 0.000 0.960 41 R CB -0.538 29.820 30.300 0.098 0.000 0.856 41 R HN 0.574 nan 8.270 nan 0.000 0.436 42 I N 0.025 120.628 120.570 0.054 0.000 2.142 42 I HA -0.310 3.860 4.170 -0.000 0.000 0.240 42 I C 2.265 178.406 176.117 0.039 0.000 1.078 42 I CA 1.373 62.697 61.300 0.040 0.000 1.343 42 I CB -0.299 37.721 38.000 0.034 0.000 1.046 42 I HN 0.077 nan 8.210 nan 0.000 0.405 43 F N 1.128 121.002 119.950 -0.126 0.000 2.102 43 F HA -0.279 4.248 4.527 -0.000 0.000 0.298 43 F C 2.312 178.019 175.800 -0.154 0.000 1.105 43 F CA 1.668 59.559 58.000 -0.181 0.000 1.239 43 F CB -0.517 38.282 39.000 -0.336 0.000 0.991 43 F HN -0.010 nan 8.300 nan 0.000 0.474 44 Y N 0.510 120.824 120.300 0.023 0.000 2.352 44 Y HA -0.167 4.383 4.550 -0.000 0.000 0.292 44 Y C 2.343 178.182 175.900 -0.101 0.000 1.136 44 Y CA 1.149 59.216 58.100 -0.055 0.000 1.227 44 Y CB -1.129 37.359 38.460 0.048 0.000 0.991 44 Y HN 0.106 nan 8.280 nan 0.000 0.545 45 D N -0.350 120.081 120.400 0.052 0.000 2.117 45 D HA -0.107 4.533 4.640 -0.000 0.000 0.198 45 D C 2.312 178.581 176.300 -0.052 0.000 0.982 45 D CA 1.297 55.304 54.000 0.011 0.000 0.828 45 D CB -0.415 40.393 40.800 0.014 0.000 0.967 45 D HN 0.295 nan 8.370 nan 0.000 0.464 46 A N 0.511 123.259 122.820 -0.121 0.000 1.908 46 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 46 A C 2.559 180.032 177.584 -0.184 0.000 1.181 46 A CA 1.419 53.364 52.037 -0.153 0.000 0.627 46 A CB -1.006 17.878 19.000 -0.192 0.000 0.818 46 A HN 0.347 nan 8.150 nan 0.000 0.445 47 C N -0.619 118.506 119.300 -0.292 0.000 2.429 47 C HA -0.096 4.364 4.460 -0.000 0.000 0.277 47 C C 2.718 177.676 174.990 -0.052 0.000 1.262 47 C CA 1.338 60.234 59.018 -0.202 0.000 1.733 47 C CB -1.101 26.547 27.740 -0.152 0.000 2.010 47 C HN 0.629 nan 8.230 nan 0.000 0.483 48 K N 0.702 121.089 120.400 -0.020 0.000 2.057 48 K HA -0.078 4.242 4.320 -0.000 0.000 0.207 48 K C 1.706 178.307 176.600 0.001 0.000 1.049 48 K CA 1.309 57.600 56.287 0.007 0.000 0.931 48 K CB -0.247 32.260 32.500 0.012 0.000 0.714 48 K HN 0.505 nan 8.250 nan 0.000 0.440 49 I N 0.989 121.552 120.570 -0.010 0.000 2.286 49 I HA -0.266 3.904 4.170 -0.000 0.000 0.248 49 I C 2.232 178.362 176.117 0.022 0.000 1.115 49 I CA 1.140 62.444 61.300 0.007 0.000 1.392 49 I CB -0.237 37.763 38.000 -0.001 0.000 1.065 49 I HN 0.131 nan 8.210 nan 0.000 0.418 50 I N 0.292 120.864 120.570 0.003 0.000 2.142 50 I HA -0.339 3.831 4.170 -0.000 0.000 0.240 50 I C 2.709 178.834 176.117 0.013 0.000 1.078 50 I CA 1.549 62.855 61.300 0.011 0.000 1.343 50 I CB -0.346 37.645 38.000 -0.015 0.000 1.046 50 I HN 0.293 nan 8.210 nan 0.000 0.405 51 Q N 0.793 120.599 119.800 0.011 0.000 2.030 51 Q HA -0.247 4.093 4.340 -0.000 0.000 0.204 51 Q C 2.196 178.206 176.000 0.018 0.000 0.986 51 Q CA 1.652 57.466 55.803 0.018 0.000 0.843 51 Q CB 0.036 28.790 28.738 0.027 0.000 0.904 51 Q HN 0.305 nan 8.270 nan 0.000 0.420 52 E N 0.191 120.402 120.200 0.018 0.000 2.160 52 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 52 E C 1.681 178.293 176.600 0.020 0.000 0.991 52 E CA 1.128 57.539 56.400 0.018 0.000 0.810 52 E CB 0.021 29.732 29.700 0.019 0.000 0.742 52 E HN 0.290 nan 8.360 nan 0.000 0.466 53 K N -0.194 120.221 120.400 0.024 0.000 2.262 53 K HA -0.038 4.282 4.320 -0.000 0.000 0.200 53 K C 1.960 178.569 176.600 0.014 0.000 1.049 53 K CA 1.360 57.662 56.287 0.024 0.000 0.979 53 K CB 0.277 32.801 32.500 0.040 0.000 0.773 53 K HN 0.124 nan 8.250 nan 0.000 0.474 54 T N -4.849 109.714 114.554 0.014 0.000 2.999 54 T HA 0.226 4.576 4.350 -0.000 0.000 0.247 54 T C 1.395 176.101 174.700 0.009 0.000 1.012 54 T CA 0.582 62.687 62.100 0.009 0.000 1.048 54 T CB 0.651 69.524 68.868 0.008 0.000 1.020 54 T HN 0.244 nan 8.240 nan 0.000 0.478 55 G N 1.342 110.149 108.800 0.012 0.000 2.179 55 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.260 55 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.260 55 G C -0.065 174.843 174.900 0.013 0.000 0.977 55 G CA 0.286 45.393 45.100 0.012 0.000 0.641 55 G HN 0.724 nan 8.290 nan 0.000 0.533 56 Q N 0.188 119.995 119.800 0.012 0.000 2.256 56 Q HA 0.487 4.827 4.340 -0.000 0.000 0.232 56 Q C -0.044 175.965 176.000 0.016 0.000 0.965 56 Q CA -0.488 55.322 55.803 0.012 0.000 0.908 56 Q CB 0.860 29.602 28.738 0.007 0.000 1.209 56 Q HN 0.536 nan 8.270 nan 0.000 0.489 57 E N 2.786 122.996 120.200 0.017 0.000 2.217 57 E HA 0.005 4.355 4.350 -0.000 0.000 0.279 57 E C -1.579 175.022 176.600 0.001 0.000 1.068 57 E CA -1.486 54.928 56.400 0.023 0.000 0.882 57 E CB 0.597 30.313 29.700 0.027 0.000 1.039 57 E HN 0.383 nan 8.360 nan 0.000 0.418 58 P HA -0.210 nan 4.420 nan 0.000 0.218 58 P C 1.310 178.557 177.300 -0.088 0.000 1.148 58 P CA 0.801 63.875 63.100 -0.042 0.000 0.822 58 P CB 0.309 31.985 31.700 -0.040 0.000 0.784 59 L N 0.427 121.534 121.223 -0.194 0.000 2.093 59 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 59 L C 2.595 179.445 176.870 -0.033 0.000 1.085 59 L CA 1.916 56.609 54.840 -0.245 0.000 0.755 59 L CB -1.169 40.612 42.059 -0.463 0.000 0.904 59 L HN -0.189 nan 8.230 nan 0.000 0.435 60 K N -1.220 119.161 120.400 -0.032 0.000 2.097 60 K HA -0.105 4.215 4.320 -0.000 0.000 0.205 60 K C 1.865 178.456 176.600 -0.016 0.000 1.050 60 K CA 1.512 57.788 56.287 -0.018 0.000 0.938 60 K CB 0.004 32.497 32.500 -0.011 0.000 0.718 60 K HN 0.283 nan 8.250 nan 0.000 0.442 61 V N 1.204 121.119 119.914 0.001 0.000 2.358 61 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 61 V C 2.043 178.149 176.094 0.020 0.000 1.047 61 V CA 1.751 64.054 62.300 0.006 0.000 1.035 61 V CB -0.632 31.198 31.823 0.012 0.000 0.658 61 V HN 0.343 nan 8.190 nan 0.000 0.452 62 F N 1.525 121.414 119.950 -0.102 0.000 2.095 62 F HA -0.190 4.337 4.527 0.000 0.000 0.298 62 F C 2.326 178.059 175.800 -0.113 0.000 1.104 62 F CA 1.888 59.819 58.000 -0.116 0.000 1.232 62 F CB -0.445 38.515 39.000 -0.066 0.000 0.987 62 F HN 0.016 nan 8.300 nan 0.000 0.475 63 K N -0.407 119.798 120.400 -0.325 0.000 2.057 63 K HA -0.242 4.078 4.320 -0.000 0.000 0.207 63 K C 2.137 178.569 176.600 -0.281 0.000 1.049 63 K CA 1.598 57.646 56.287 -0.398 0.000 0.931 63 K CB -0.370 32.028 32.500 -0.170 0.000 0.714 63 K HN 0.256 nan 8.250 nan 0.000 0.440 64 Q N 0.856 120.556 119.800 -0.166 0.000 2.119 64 Q HA -0.059 4.281 4.340 -0.000 0.000 0.201 64 Q C 1.819 177.747 176.000 -0.120 0.000 0.972 64 Q CA 1.726 57.461 55.803 -0.112 0.000 0.847 64 Q CB -0.232 28.468 28.738 -0.063 0.000 0.903 64 Q HN 0.304 nan 8.270 nan 0.000 0.433 65 A N -0.651 122.083 122.820 -0.143 0.000 1.877 65 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 65 A C 2.258 179.756 177.584 -0.143 0.000 1.186 65 A CA 1.742 53.714 52.037 -0.110 0.000 0.620 65 A CB -0.903 18.046 19.000 -0.084 0.000 0.822 65 A HN 0.258 nan 8.150 nan 0.000 0.443 66 V N 0.073 119.809 119.914 -0.296 0.000 2.295 66 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 66 V C 2.607 178.607 176.094 -0.155 0.000 1.049 66 V CA 2.445 64.582 62.300 -0.273 0.000 1.024 66 V CB -0.771 30.758 31.823 -0.490 0.000 0.648 66 V HN 0.743 nan 8.190 nan 0.000 0.447 67 E N 1.100 121.207 120.200 -0.155 0.000 2.085 67 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 67 E C 1.870 178.443 176.600 -0.044 0.000 0.994 67 E CA 1.645 57.991 56.400 -0.091 0.000 0.801 67 E CB -0.336 29.312 29.700 -0.087 0.000 0.743 67 E HN 0.581 nan 8.360 nan 0.000 0.453 68 N N -0.594 118.084 118.700 -0.036 0.000 2.512 68 N HA -0.058 4.681 4.740 -0.000 0.000 0.183 68 N C 0.999 176.533 175.510 0.040 0.000 1.073 68 N CA 0.804 53.854 53.050 -0.000 0.000 0.911 68 N CB 0.409 38.895 38.487 -0.002 0.000 0.964 68 N HN 0.119 nan 8.380 nan 0.000 0.447 69 V N 0.257 120.201 119.914 0.052 0.000 3.660 69 V HA 0.079 4.199 4.120 -0.000 0.000 0.276 69 V C 0.656 176.848 176.094 0.163 0.000 1.317 69 V CA 0.085 62.471 62.300 0.144 0.000 1.097 69 V CB -0.041 31.886 31.823 0.173 0.000 0.863 69 V HN 0.079 nan 8.190 nan 0.000 0.438 70 K N 3.435 123.870 120.400 0.058 0.000 2.402 70 K HA 0.148 4.468 4.320 -0.000 0.000 0.285 70 K C -2.384 174.262 176.600 0.076 0.000 1.054 70 K CA -1.113 55.187 56.287 0.021 0.000 1.001 70 K CB 0.528 33.015 32.500 -0.022 0.000 0.946 70 K HN 0.240 nan 8.250 nan 0.000 0.473 71 P HA 0.185 nan 4.420 nan 0.000 0.285 71 P C -0.428 176.915 177.300 0.072 0.000 1.259 71 P CA -0.410 62.783 63.100 0.156 0.000 0.794 71 P CB 1.629 33.499 31.700 0.284 0.000 0.940 72 R N 1.699 122.238 120.500 0.064 0.000 2.175 72 R HA 0.332 4.672 4.340 -0.000 0.000 0.202 72 R C 0.708 177.031 176.300 0.038 0.000 1.018 72 R CA 1.134 57.257 56.100 0.037 0.000 1.029 72 R CB -0.001 30.315 30.300 0.028 0.000 0.959 72 R HN 0.493 nan 8.270 nan 0.000 0.480 73 M N -0.025 119.608 119.600 0.054 0.000 2.619 73 M HA 0.355 4.835 4.480 -0.000 0.000 0.297 73 M C -1.066 175.277 176.300 0.073 0.000 1.229 73 M CA -0.775 54.555 55.300 0.050 0.000 0.860 73 M CB 2.468 35.091 32.600 0.039 0.000 1.741 73 M HN 0.106 nan 8.290 nan 0.000 0.462 74 E N -0.081 120.159 120.200 0.066 0.000 2.416 74 E HA 0.575 4.925 4.350 -0.000 0.000 0.280 74 E C -1.835 174.801 176.600 0.061 0.000 1.055 74 E CA -0.952 55.497 56.400 0.082 0.000 0.825 74 E CB 1.754 31.523 29.700 0.115 0.000 1.312 74 E HN 0.279 nan 8.360 nan 0.000 0.452 75 V N 1.957 121.907 119.914 0.060 0.000 2.288 75 V HA 0.328 4.448 4.120 -0.000 0.000 0.266 75 V C -0.011 176.117 176.094 0.056 0.000 1.048 75 V CA -0.514 61.815 62.300 0.048 0.000 0.842 75 V CB 0.234 32.080 31.823 0.038 0.000 1.064 75 V HN 0.568 nan 8.190 nan 0.000 0.472 76 R N 3.387 123.920 120.500 0.054 0.000 2.389 76 R HA 0.301 4.641 4.340 -0.000 0.000 0.295 76 R C 0.227 176.562 176.300 0.057 0.000 1.075 76 R CA 0.364 56.498 56.100 0.056 0.000 1.005 76 R CB 0.732 31.060 30.300 0.047 0.000 0.987 76 R HN 0.615 nan 8.270 nan 0.000 0.452 77 S N 4.977 120.710 115.700 0.055 0.000 2.474 77 S HA 0.365 4.835 4.470 -0.000 0.000 0.276 77 S C -0.631 174.003 174.600 0.056 0.000 1.227 77 S CA -0.528 57.703 58.200 0.051 0.000 1.050 77 S CB 0.182 63.406 63.200 0.039 0.000 0.939 77 S HN 0.593 nan 8.310 nan 0.000 0.490 78 R N 2.238 122.784 120.500 0.078 0.000 2.604 78 R HA 0.517 4.857 4.340 -0.000 0.000 0.281 78 R C -1.088 175.285 176.300 0.122 0.000 1.020 78 R CA -1.030 55.121 56.100 0.085 0.000 0.899 78 R CB 1.511 31.858 30.300 0.079 0.000 1.205 78 R HN 0.443 nan 8.270 nan 0.000 0.450 79 R N 2.474 123.028 120.500 0.090 0.000 2.221 79 R HA 0.427 4.767 4.340 -0.000 0.000 0.327 79 R C -1.237 175.144 176.300 0.136 0.000 1.033 79 R CA -0.510 55.648 56.100 0.096 0.000 0.887 79 R CB 1.426 31.750 30.300 0.042 0.000 1.057 79 R HN 0.518 nan 8.270 nan 0.000 0.455 80 V N 3.897 123.954 119.914 0.239 0.000 2.525 80 V HA 0.394 4.514 4.120 -0.000 0.000 0.299 80 V C 0.639 176.850 176.094 0.195 0.000 1.034 80 V CA -0.227 62.184 62.300 0.186 0.000 0.863 80 V CB 1.664 33.560 31.823 0.121 0.000 0.999 80 V HN 1.056 nan 8.190 nan 0.000 0.423 81 G N 3.430 112.292 108.800 0.102 0.000 2.305 81 G HA2 0.070 4.030 3.960 -0.000 0.000 0.287 81 G HA3 0.070 4.030 3.960 -0.000 0.000 0.287 81 G C 1.173 176.119 174.900 0.076 0.000 1.036 81 G CA 0.803 45.952 45.100 0.082 0.000 0.887 81 G HN 2.408 nan 8.290 nan 0.000 0.505 82 G N -2.573 106.263 108.800 0.060 0.000 2.179 82 G HA2 0.229 4.189 3.960 -0.000 0.000 0.260 82 G HA3 0.229 4.189 3.960 -0.000 0.000 0.260 82 G C 0.572 175.473 174.900 0.001 0.000 0.977 82 G CA 1.221 46.337 45.100 0.027 0.000 0.641 82 G HN 2.384 nan 8.290 nan 0.000 0.533 83 A N -0.350 122.477 122.820 0.011 0.000 2.374 83 A HA 0.756 5.076 4.320 -0.000 0.000 0.317 83 A C -0.259 177.150 177.584 -0.292 0.000 1.094 83 A CA -0.670 51.269 52.037 -0.164 0.000 0.765 83 A CB 0.923 19.782 19.000 -0.237 0.000 1.268 83 A HN 0.237 nan 8.150 nan 0.000 0.438 84 N N 1.073 119.539 118.700 -0.390 0.000 2.419 84 N HA 0.486 5.226 4.740 -0.000 0.000 0.264 84 N C -1.460 173.742 175.510 -0.514 0.000 1.031 84 N CA 0.435 53.305 53.050 -0.300 0.000 0.951 84 N CB 0.697 39.086 38.487 -0.163 0.000 1.101 84 N HN 0.563 nan 8.380 nan 0.000 0.488 85 Y N 0.054 120.350 120.300 -0.007 0.000 2.598 85 Y HA 0.357 4.907 4.550 -0.000 0.000 0.340 85 Y C 0.206 176.102 175.900 -0.006 0.000 1.038 85 Y CA -0.860 57.235 58.100 -0.009 0.000 1.100 85 Y CB 1.737 40.192 38.460 -0.007 0.000 1.281 85 Y HN 0.228 nan 8.280 nan 0.000 0.488 86 Q N 1.540 121.443 119.800 0.171 0.000 2.363 86 Q HA 0.542 4.882 4.340 -0.000 0.000 0.265 86 Q C -1.570 174.479 176.000 0.082 0.000 1.032 86 Q CA -0.662 55.195 55.803 0.091 0.000 0.746 86 Q CB 2.149 30.916 28.738 0.048 0.000 1.237 86 Q HN 0.362 nan 8.270 nan 0.000 0.475 87 V N 3.927 123.880 119.914 0.066 0.000 2.370 87 V HA 0.373 4.493 4.120 -0.000 0.000 0.283 87 V C -2.281 173.832 176.094 0.031 0.000 1.023 87 V CA -2.222 60.101 62.300 0.039 0.000 0.857 87 V CB 1.334 33.173 31.823 0.026 0.000 0.985 87 V HN 0.574 nan 8.190 nan 0.000 0.443 88 P HA 0.458 nan 4.420 nan 0.000 0.276 88 P C -0.492 176.819 177.300 0.018 0.000 1.230 88 P CA -0.127 62.987 63.100 0.022 0.000 0.776 88 P CB 0.557 32.267 31.700 0.016 0.000 0.888 89 M N -0.611 119.003 119.600 0.022 0.000 2.790 89 M HA 0.429 4.909 4.480 -0.000 0.000 0.272 89 M C -1.386 174.926 176.300 0.021 0.000 1.168 89 M CA -0.929 54.381 55.300 0.017 0.000 0.829 89 M CB 1.791 34.400 32.600 0.014 0.000 1.675 89 M HN 0.009 nan 8.290 nan 0.000 0.505 90 E N 1.329 121.538 120.200 0.015 0.000 2.373 90 E HA 0.445 4.795 4.350 -0.000 0.000 0.263 90 E C -0.848 175.760 176.600 0.013 0.000 1.073 90 E CA -0.484 55.924 56.400 0.014 0.000 0.894 90 E CB 2.134 31.839 29.700 0.008 0.000 1.008 90 E HN 0.483 nan 8.360 nan 0.000 0.420 91 V N 2.466 122.388 119.914 0.013 0.000 2.407 91 V HA 0.051 4.171 4.120 -0.000 0.000 0.278 91 V C 0.557 176.646 176.094 -0.008 0.000 1.037 91 V CA -0.614 61.688 62.300 0.004 0.000 0.900 91 V CB 1.129 32.956 31.823 0.006 0.000 0.983 91 V HN 0.737 nan 8.190 nan 0.000 0.459 92 S N 6.734 122.426 115.700 -0.014 0.000 2.573 92 S HA 0.176 4.646 4.470 -0.000 0.000 0.277 92 S C -1.130 173.454 174.600 -0.026 0.000 1.346 92 S CA -0.695 57.495 58.200 -0.017 0.000 1.034 92 S CB 0.716 63.905 63.200 -0.018 0.000 0.879 92 S HN 0.640 nan 8.310 nan 0.000 0.528 93 P HA -0.203 nan 4.420 nan 0.000 0.217 93 P C 1.526 178.802 177.300 -0.040 0.000 1.148 93 P CA 1.141 64.223 63.100 -0.030 0.000 0.828 93 P CB -0.004 31.682 31.700 -0.024 0.000 0.783 94 R N 0.485 120.964 120.500 -0.036 0.000 2.070 94 R HA -0.118 4.222 4.340 -0.000 0.000 0.233 94 R C 2.555 178.819 176.300 -0.059 0.000 1.137 94 R CA 1.487 57.563 56.100 -0.040 0.000 0.945 94 R CB -0.435 29.846 30.300 -0.032 0.000 0.845 94 R HN 0.006 nan 8.270 nan 0.000 0.430 95 R N 0.343 120.807 120.500 -0.060 0.000 2.148 95 R HA -0.085 4.255 4.340 -0.000 0.000 0.227 95 R C 2.233 178.457 176.300 -0.127 0.000 1.103 95 R CA 1.259 57.308 56.100 -0.085 0.000 0.983 95 R CB 0.046 30.309 30.300 -0.062 0.000 0.874 95 R HN 0.405 nan 8.270 nan 0.000 0.451 96 Q N -0.082 119.657 119.800 -0.101 0.000 2.084 96 Q HA -0.248 4.092 4.340 -0.000 0.000 0.202 96 Q C 2.034 177.943 176.000 -0.152 0.000 0.978 96 Q CA 1.793 57.526 55.803 -0.117 0.000 0.844 96 Q CB -0.009 28.688 28.738 -0.068 0.000 0.898 96 Q HN 0.471 nan 8.270 nan 0.000 0.426 97 Q N 0.180 119.910 119.800 -0.117 0.000 2.083 97 Q HA -0.152 4.188 4.340 -0.000 0.000 0.198 97 Q C 2.211 178.135 176.000 -0.127 0.000 0.969 97 Q CA 1.633 57.373 55.803 -0.105 0.000 0.838 97 Q CB 0.006 28.705 28.738 -0.065 0.000 0.900 97 Q HN 0.348 nan 8.270 nan 0.000 0.436 98 S N 0.161 115.777 115.700 -0.141 0.000 2.368 98 S HA -0.144 4.326 4.470 -0.000 0.000 0.225 98 S C 1.982 176.411 174.600 -0.285 0.000 1.030 98 S CA 1.030 59.136 58.200 -0.156 0.000 0.999 98 S CB -0.569 62.554 63.200 -0.127 0.000 0.844 98 S HN 0.461 nan 8.310 nan 0.000 0.459 99 L N 1.303 122.266 121.223 -0.433 0.000 2.056 99 L HA -0.003 4.336 4.340 -0.000 0.000 0.207 99 L C 3.275 179.537 176.870 -1.012 0.000 1.078 99 L CA 1.149 55.438 54.840 -0.919 0.000 0.749 99 L CB -0.926 40.489 42.059 -1.074 0.000 0.901 99 L HN 0.498 nan 8.230 nan 0.000 0.433 100 A N 0.317 122.829 122.820 -0.514 0.000 1.883 100 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 100 A C 2.223 179.779 177.584 -0.047 0.000 1.186 100 A CA 1.578 53.492 52.037 -0.205 0.000 0.624 100 A CB -0.765 18.168 19.000 -0.111 0.000 0.822 100 A HN 0.365 nan 8.150 nan 0.000 0.444 101 L N -1.223 119.986 121.223 -0.023 0.000 2.093 101 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 101 L C 2.798 179.718 176.870 0.083 0.000 1.085 101 L CA 1.604 56.541 54.840 0.162 0.000 0.755 101 L CB -0.559 41.599 42.059 0.165 0.000 0.904 101 L HN 0.483 nan 8.230 nan 0.000 0.435 102 R N -0.010 120.443 120.500 -0.078 0.000 2.080 102 R HA -0.212 4.128 4.340 -0.000 0.000 0.236 102 R C 2.260 178.644 176.300 0.140 0.000 1.137 102 R CA 2.047 58.118 56.100 -0.049 0.000 0.943 102 R CB -0.284 29.912 30.300 -0.173 0.000 0.846 102 R HN 0.313 nan 8.270 nan 0.000 0.431 103 W N 0.999 122.337 121.300 0.063 0.000 2.363 103 W HA -0.093 4.567 4.660 0.000 0.000 0.296 103 W C 2.102 178.677 176.519 0.093 0.000 1.212 103 W CA 0.446 57.829 57.345 0.063 0.000 1.260 103 W CB -0.971 28.519 29.460 0.050 0.000 1.131 103 W HN 0.181 nan 8.180 nan 0.000 0.530 104 L N -0.470 120.962 121.223 0.348 0.000 1.994 104 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 104 L C 2.342 179.391 176.870 0.298 0.000 1.071 104 L CA 1.142 56.184 54.840 0.338 0.000 0.745 104 L CB -1.246 41.083 42.059 0.451 0.000 0.892 104 L HN -0.251 nan 8.230 nan 0.000 0.431 105 V N -0.686 119.365 119.914 0.229 0.000 2.407 105 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 105 V C 2.409 178.562 176.094 0.098 0.000 1.055 105 V CA 1.622 63.977 62.300 0.092 0.000 1.049 105 V CB -0.564 31.218 31.823 -0.068 0.000 0.662 105 V HN 0.490 nan 8.190 nan 0.000 0.455 106 Q N -0.338 119.543 119.800 0.134 0.000 2.124 106 Q HA -0.153 4.187 4.340 -0.000 0.000 0.202 106 Q C 2.404 178.467 176.000 0.104 0.000 0.977 106 Q CA 1.738 57.613 55.803 0.120 0.000 0.850 106 Q CB -0.321 28.517 28.738 0.166 0.000 0.901 106 Q HN 0.695 nan 8.270 nan 0.000 0.429 107 A N 0.831 123.729 122.820 0.129 0.000 1.872 107 A HA -0.002 4.318 4.320 -0.000 0.000 0.214 107 A C 2.271 179.914 177.584 0.099 0.000 1.187 107 A CA 1.282 53.381 52.037 0.103 0.000 0.614 107 A CB -0.684 18.386 19.000 0.115 0.000 0.826 107 A HN 0.373 nan 8.150 nan 0.000 0.442 108 A N 0.141 123.035 122.820 0.123 0.000 1.972 108 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 108 A C 1.972 179.601 177.584 0.075 0.000 1.169 108 A CA 1.631 53.736 52.037 0.113 0.000 0.635 108 A CB -0.834 18.256 19.000 0.150 0.000 0.810 108 A HN 0.673 nan 8.150 nan 0.000 0.446 109 N N -0.623 118.117 118.700 0.066 0.000 2.364 109 N HA -0.140 4.600 4.740 -0.000 0.000 0.183 109 N C 1.117 176.650 175.510 0.038 0.000 1.022 109 N CA 1.022 54.097 53.050 0.042 0.000 0.883 109 N CB -0.026 38.483 38.487 0.036 0.000 0.965 109 N HN 0.670 nan 8.380 nan 0.000 0.438 110 Q N -0.098 119.729 119.800 0.045 0.000 2.198 110 Q HA 0.197 4.537 4.340 -0.000 0.000 0.209 110 Q C -0.264 175.761 176.000 0.041 0.000 0.848 110 Q CA -0.342 55.483 55.803 0.037 0.000 0.974 110 Q CB 0.932 29.690 28.738 0.034 0.000 1.115 110 Q HN 0.115 nan 8.270 nan 0.000 0.494 111 R N 1.831 122.361 120.500 0.050 0.000 2.594 111 R HA 0.072 4.412 4.340 -0.000 0.000 0.272 111 R C -1.517 174.811 176.300 0.047 0.000 1.074 111 R CA -1.146 54.989 56.100 0.059 0.000 1.105 111 R CB 0.302 30.648 30.300 0.076 0.000 1.008 111 R HN 0.047 nan 8.270 nan 0.000 0.472 112 P HA -0.051 nan 4.420 nan 0.000 0.226 112 P C -0.541 176.780 177.300 0.035 0.000 1.153 112 P CA 0.784 63.909 63.100 0.042 0.000 0.777 112 P CB 0.400 32.127 31.700 0.045 0.000 0.794 113 E N 0.070 120.291 120.200 0.034 0.000 2.404 113 E HA 0.118 4.468 4.350 -0.000 0.000 0.261 113 E C 1.525 178.123 176.600 -0.004 0.000 1.074 113 E CA 0.035 56.440 56.400 0.008 0.000 0.917 113 E CB 0.456 30.133 29.700 -0.038 0.000 0.965 113 E HN 0.043 nan 8.360 nan 0.000 0.433 114 R N 1.499 121.995 120.500 -0.006 0.000 2.073 114 R HA 0.026 4.366 4.340 -0.000 0.000 0.229 114 R C 0.214 176.507 176.300 -0.013 0.000 1.120 114 R CA 0.797 56.894 56.100 -0.005 0.000 0.967 114 R CB -0.009 30.290 30.300 -0.001 0.000 0.862 114 R HN 0.296 nan 8.270 nan 0.000 0.436 115 R N 0.516 121.001 120.500 -0.026 0.000 2.340 115 R HA 0.204 4.544 4.340 -0.000 0.000 0.300 115 R C 0.883 177.161 176.300 -0.036 0.000 1.069 115 R CA -0.090 55.993 56.100 -0.029 0.000 0.984 115 R CB 1.147 31.425 30.300 -0.037 0.000 1.003 115 R HN 0.152 nan 8.270 nan 0.000 0.459 116 A N 3.132 125.941 122.820 -0.019 0.000 1.933 116 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 116 A C 2.131 179.708 177.584 -0.012 0.000 1.175 116 A CA 1.855 53.886 52.037 -0.010 0.000 0.628 116 A CB -0.499 18.500 19.000 -0.001 0.000 0.814 116 A HN 0.843 nan 8.150 nan 0.000 0.444 117 A N -0.540 122.267 122.820 -0.021 0.000 1.933 117 A HA 0.004 4.324 4.320 -0.000 0.000 0.218 117 A C 2.187 179.724 177.584 -0.078 0.000 1.175 117 A CA 1.822 53.841 52.037 -0.030 0.000 0.628 117 A CB -0.778 18.205 19.000 -0.028 0.000 0.814 117 A HN 0.404 nan 8.150 nan 0.000 0.444 118 V N -0.190 119.647 119.914 -0.129 0.000 2.379 118 V HA -0.207 3.913 4.120 -0.000 0.000 0.245 118 V C 2.565 178.432 176.094 -0.380 0.000 1.044 118 V CA 1.955 64.076 62.300 -0.297 0.000 1.036 118 V CB -0.809 30.838 31.823 -0.293 0.000 0.664 118 V HN 0.506 nan 8.190 nan 0.000 0.453 119 R N -0.157 120.241 120.500 -0.169 0.000 2.081 119 R HA -0.064 4.276 4.340 -0.000 0.000 0.235 119 R C 2.272 178.587 176.300 0.025 0.000 1.131 119 R CA 1.618 57.683 56.100 -0.058 0.000 0.960 119 R CB -0.412 29.888 30.300 -0.001 0.000 0.856 119 R HN 0.434 nan 8.270 nan 0.000 0.436 120 I N 0.550 121.146 120.570 0.044 0.000 2.202 120 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 120 I C 2.637 178.821 176.117 0.112 0.000 1.091 120 I CA 1.197 62.580 61.300 0.137 0.000 1.368 120 I CB -0.420 37.694 38.000 0.190 0.000 1.058 120 I HN 0.176 nan 8.210 nan 0.000 0.410 121 A N 0.104 122.943 122.820 0.032 0.000 1.902 121 A HA -0.252 4.067 4.320 -0.000 0.000 0.217 121 A C 2.119 179.809 177.584 0.176 0.000 1.181 121 A CA 1.699 53.768 52.037 0.054 0.000 0.623 121 A CB -1.200 17.809 19.000 0.016 0.000 0.818 121 A HN 0.504 nan 8.150 nan 0.000 0.443 122 H N -1.971 117.121 119.070 0.038 0.000 2.423 122 H HA -0.086 4.470 4.556 -0.000 0.000 0.297 122 H C 2.218 177.575 175.328 0.048 0.000 1.075 122 H CA 1.147 57.217 56.048 0.036 0.000 1.342 122 H CB 0.235 30.017 29.762 0.033 0.000 1.395 122 H HN 0.576 nan 8.280 nan 0.000 0.530 123 E N 1.318 121.635 120.200 0.195 0.000 2.072 123 E HA -0.079 4.271 4.350 -0.000 0.000 0.190 123 E C 2.160 178.837 176.600 0.128 0.000 0.982 123 E CA 0.530 57.021 56.400 0.152 0.000 0.803 123 E CB -0.166 29.636 29.700 0.169 0.000 0.755 123 E HN 0.378 nan 8.360 nan 0.000 0.453 124 L N -0.241 121.060 121.223 0.130 0.000 2.046 124 L HA -0.156 4.183 4.340 -0.000 0.000 0.208 124 L C 2.636 179.544 176.870 0.063 0.000 1.077 124 L CA 1.302 56.199 54.840 0.094 0.000 0.747 124 L CB -0.408 41.708 42.059 0.095 0.000 0.896 124 L HN 0.265 nan 8.230 nan 0.000 0.432 125 M N -0.718 118.923 119.600 0.068 0.000 2.159 125 M HA -0.206 4.274 4.480 -0.000 0.000 0.263 125 M C 1.761 178.078 176.300 0.027 0.000 1.063 125 M CA 1.499 56.823 55.300 0.041 0.000 1.110 125 M CB -0.440 32.183 32.600 0.039 0.000 1.374 125 M HN 0.179 nan 8.290 nan 0.000 0.411 126 D N 0.617 121.040 120.400 0.038 0.000 2.084 126 D HA -0.081 4.559 4.640 -0.000 0.000 0.194 126 D C 2.010 178.326 176.300 0.027 0.000 0.990 126 D CA 1.732 55.748 54.000 0.027 0.000 0.826 126 D CB -0.208 40.614 40.800 0.036 0.000 0.971 126 D HN 0.293 nan 8.370 nan 0.000 0.453 127 A N 0.826 123.670 122.820 0.040 0.000 1.940 127 A HA -0.106 4.214 4.320 -0.000 0.000 0.219 127 A C 2.267 179.858 177.584 0.011 0.000 1.176 127 A CA 2.363 54.420 52.037 0.033 0.000 0.631 127 A CB -0.785 18.244 19.000 0.049 0.000 0.814 127 A HN 0.244 nan 8.150 nan 0.000 0.446 128 A N -0.469 122.353 122.820 0.003 0.000 2.019 128 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 128 A C 1.741 179.321 177.584 -0.007 0.000 1.164 128 A CA 1.506 53.537 52.037 -0.011 0.000 0.644 128 A CB -0.370 18.624 19.000 -0.010 0.000 0.805 128 A HN 0.642 nan 8.150 nan 0.000 0.449 129 E N -1.455 118.745 120.200 -0.000 0.000 2.465 129 E HA 0.289 4.639 4.350 -0.000 0.000 0.191 129 E C 0.927 177.527 176.600 0.000 0.000 1.053 129 E CA 0.206 56.605 56.400 -0.001 0.000 0.869 129 E CB -0.045 29.654 29.700 -0.002 0.000 0.977 129 E HN 0.696 nan 8.360 nan 0.000 0.483 130 G N 2.544 111.346 108.800 0.004 0.000 2.147 130 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.244 130 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.244 130 G C 0.139 175.045 174.900 0.009 0.000 1.005 130 G CA 0.907 46.011 45.100 0.007 0.000 0.713 130 G HN 0.306 nan 8.290 nan 0.000 0.515 131 K N -0.792 119.615 120.400 0.012 0.000 2.349 131 K HA 0.852 5.171 4.320 -0.000 0.000 0.243 131 K C 0.452 177.064 176.600 0.020 0.000 1.058 131 K CA -0.231 56.062 56.287 0.011 0.000 0.871 131 K CB 1.958 34.461 32.500 0.005 0.000 1.337 131 K HN 1.801 nan 8.250 nan 0.000 0.469 132 G N -1.059 107.751 108.800 0.017 0.000 2.603 132 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.686 132 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.686 132 G C 0.499 175.411 174.900 0.020 0.000 1.286 132 G CA -0.221 44.895 45.100 0.027 0.000 0.871 132 G HN 0.843 nan 8.290 nan 0.000 0.568 133 G N -0.385 108.429 108.800 0.024 0.000 2.421 133 G HA2 0.337 4.297 3.960 -0.000 0.000 0.217 133 G HA3 0.337 4.297 3.960 -0.000 0.000 0.217 133 G C 2.029 176.926 174.900 -0.005 0.000 1.143 133 G CA 2.552 47.653 45.100 0.001 0.000 0.784 133 G HN 1.936 nan 8.290 nan 0.000 0.541 134 A N 0.302 123.155 122.820 0.056 0.000 1.873 134 A HA 0.095 4.415 4.320 -0.000 0.000 0.215 134 A C 2.573 180.209 177.584 0.088 0.000 1.186 134 A CA 1.700 53.807 52.037 0.116 0.000 0.616 134 A CB -0.656 18.464 19.000 0.201 0.000 0.823 134 A HN 0.218 nan 8.150 nan 0.000 0.442 135 V N 0.399 120.353 119.914 0.067 0.000 2.343 135 V HA -0.218 3.902 4.120 -0.000 0.000 0.247 135 V C 2.629 178.723 176.094 -0.000 0.000 1.051 135 V CA 2.151 64.481 62.300 0.050 0.000 1.036 135 V CB -0.563 31.283 31.823 0.037 0.000 0.654 135 V HN 0.450 nan 8.190 nan 0.000 0.451 136 K N 0.557 120.939 120.400 -0.029 0.000 2.057 136 K HA -0.214 4.106 4.320 -0.000 0.000 0.207 136 K C 2.191 178.714 176.600 -0.129 0.000 1.049 136 K CA 1.683 57.934 56.287 -0.060 0.000 0.931 136 K CB -0.239 32.229 32.500 -0.054 0.000 0.714 136 K HN 0.368 nan 8.250 nan 0.000 0.440 137 K N 1.748 122.018 120.400 -0.218 0.000 2.026 137 K HA -0.138 4.182 4.320 -0.000 0.000 0.208 137 K C 2.007 178.310 176.600 -0.495 0.000 1.048 137 K CA 1.722 57.732 56.287 -0.461 0.000 0.929 137 K CB -0.270 31.758 32.500 -0.786 0.000 0.713 137 K HN 0.008 nan 8.250 nan 0.000 0.439 138 K N 0.655 120.881 120.400 -0.290 0.000 2.032 138 K HA -0.210 4.110 4.320 -0.000 0.000 0.209 138 K C 1.842 178.435 176.600 -0.011 0.000 1.048 138 K CA 2.039 58.323 56.287 -0.006 0.000 0.927 138 K CB -0.128 32.498 32.500 0.210 0.000 0.712 138 K HN 0.326 nan 8.250 nan 0.000 0.441 139 E N 0.361 120.542 120.200 -0.031 0.000 2.077 139 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 139 E C 1.794 178.373 176.600 -0.035 0.000 0.989 139 E CA 1.423 57.812 56.400 -0.019 0.000 0.800 139 E CB -0.019 29.670 29.700 -0.018 0.000 0.746 139 E HN 0.350 nan 8.360 nan 0.000 0.452 140 D N 0.175 120.529 120.400 -0.077 0.000 2.117 140 D HA -0.117 4.523 4.640 -0.000 0.000 0.197 140 D C 2.076 178.340 176.300 -0.060 0.000 0.987 140 D CA 0.715 54.670 54.000 -0.075 0.000 0.829 140 D CB -0.235 40.497 40.800 -0.113 0.000 0.961 140 D HN 0.004 nan 8.370 nan 0.000 0.460 141 V N 1.132 120.994 119.914 -0.085 0.000 2.295 141 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 141 V C 2.257 178.369 176.094 0.031 0.000 1.049 141 V CA 1.681 63.969 62.300 -0.019 0.000 1.024 141 V CB -0.398 31.437 31.823 0.020 0.000 0.648 141 V HN 0.203 nan 8.190 nan 0.000 0.447 142 E N -0.354 119.868 120.200 0.037 0.000 2.150 142 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 142 E C 2.370 178.985 176.600 0.025 0.000 0.985 142 E CA 1.039 57.464 56.400 0.041 0.000 0.814 142 E CB -0.132 29.595 29.700 0.044 0.000 0.752 142 E HN 0.474 nan 8.360 nan 0.000 0.466 143 R N 0.423 120.931 120.500 0.013 0.000 2.075 143 R HA -0.120 4.220 4.340 -0.000 0.000 0.232 143 R C 2.142 178.451 176.300 0.016 0.000 1.126 143 R CA 1.278 57.384 56.100 0.011 0.000 0.963 143 R CB 0.039 30.341 30.300 0.002 0.000 0.858 143 R HN 0.058 nan 8.270 nan 0.000 0.435 144 M N 0.229 119.838 119.600 0.014 0.000 2.117 144 M HA -0.023 4.457 4.480 -0.000 0.000 0.262 144 M C 2.336 178.651 176.300 0.025 0.000 1.065 144 M CA 1.732 57.044 55.300 0.020 0.000 1.114 144 M CB -1.045 31.563 32.600 0.014 0.000 1.361 144 M HN 0.360 nan 8.290 nan 0.000 0.408 145 A N -0.536 122.301 122.820 0.028 0.000 2.066 145 A HA -0.036 4.284 4.320 -0.000 0.000 0.218 145 A C 1.195 178.793 177.584 0.024 0.000 1.157 145 A CA 0.998 53.052 52.037 0.029 0.000 0.670 145 A CB -0.045 18.977 19.000 0.037 0.000 0.804 145 A HN 0.388 nan 8.150 nan 0.000 0.453 153 H N -1.462 117.676 119.070 0.113 0.000 2.923 153 H HA 0.365 4.921 4.556 0.000 0.000 0.290 153 H C -0.167 175.194 175.328 0.054 0.000 1.365 153 H CA 0.851 56.955 56.048 0.094 0.000 1.982 153 H CB -0.067 29.775 29.762 0.134 0.000 1.551 153 H HN 0.605 nan 8.280 nan 0.000 0.591 154 Y N 3.515 123.896 120.300 0.134 0.000 2.537 154 Y HA 0.075 4.625 4.550 0.000 0.000 0.339 154 Y C -0.114 175.600 175.900 -0.309 0.000 1.066 154 Y CA -0.616 57.387 58.100 -0.162 0.000 1.357 154 Y CB 0.150 38.423 38.460 -0.312 0.000 1.175 154 Y HN 0.198 nan 8.280 nan 0.000 0.525 155 R N 5.087 125.198 120.500 -0.649 0.000 2.390 155 R HA 0.229 4.569 4.340 -0.000 0.000 0.291 155 R C -1.233 174.759 176.300 -0.513 0.000 1.070 155 R CA -0.480 55.393 56.100 -0.378 0.000 1.014 155 R CB 0.769 30.952 30.300 -0.196 0.000 1.007 155 R HN 0.618 nan 8.270 nan 0.000 0.466 156 W N 0.000 121.304 121.300 0.006 0.000 2.388 156 W HA 0.000 4.660 4.660 -0.001 0.000 0.303 156 W CA 0.000 57.385 57.345 0.066 0.000 1.226 156 W CB 0.000 29.528 29.460 0.113 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535