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 2wri_1_G DATA FIRST_RESID 2 DATA SEQUENCE ARRRRAEVRQ LQPDLVYGDV LVTAFINKIM RDGKKNLAAR IFYDACKIIQ DATA SEQUENCE EKTGQEPLKV FKQAVENVKP RMEVRSRRVG GANYQVPMEV SPRRQQSLAL DATA SEQUENCE RWLVQAANQR PERRAAVRIA HELMDAAEGK GGAVKKKEDV ERMAEANRAY DATA SEQUENCE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.593 177.584 0.015 0.000 1.274 2 A CA 0.000 52.044 52.037 0.011 0.000 0.836 2 A CB 0.000 19.007 19.000 0.012 0.000 0.831 3 R N 0.057 120.564 120.500 0.012 0.000 2.189 3 R HA 0.121 4.461 4.340 0.000 0.000 0.203 3 R C 1.988 178.297 176.300 0.014 0.000 1.012 3 R CA 1.029 57.137 56.100 0.014 0.000 1.015 3 R CB 0.092 30.397 30.300 0.009 0.000 0.938 3 R HN 0.712 nan 8.270 nan 0.000 0.472 4 R N -0.285 120.221 120.500 0.011 0.000 2.046 4 R HA 0.067 4.407 4.340 0.000 0.000 0.223 4 R C 0.542 176.848 176.300 0.011 0.000 1.179 4 R CA 0.828 56.934 56.100 0.010 0.000 0.952 4 R CB -0.034 30.270 30.300 0.007 0.000 0.843 4 R HN -0.105 nan 8.270 nan 0.000 0.439 5 R N 0.242 120.748 120.500 0.009 0.000 2.810 5 R HA 0.271 4.611 4.340 0.000 0.000 0.245 5 R C -0.010 176.296 176.300 0.009 0.000 1.168 5 R CA -0.601 55.504 56.100 0.009 0.000 1.096 5 R CB 0.423 30.726 30.300 0.005 0.000 1.259 5 R HN -0.011 nan 8.270 nan 0.000 0.518 6 R N 1.239 121.743 120.500 0.007 0.000 4.138 6 R HA 0.291 4.631 4.340 0.000 0.000 0.206 6 R C -0.087 176.214 176.300 0.001 0.000 1.667 6 R CA 0.626 56.729 56.100 0.005 0.000 1.481 6 R CB -0.824 29.477 30.300 0.002 0.000 1.388 6 R HN 0.746 nan 8.270 nan 0.000 0.776 7 A N 1.755 124.576 122.820 0.002 0.000 5.568 7 A HA -0.317 4.003 4.320 0.000 0.000 0.322 7 A C 0.168 177.749 177.584 -0.004 0.000 1.802 7 A CA 1.507 53.543 52.037 -0.001 0.000 0.727 7 A CB -0.726 18.272 19.000 -0.004 0.000 1.362 7 A HN 0.675 nan 8.150 nan 0.000 0.396 8 E N -3.185 117.011 120.200 -0.007 0.000 2.405 8 E HA 0.342 4.692 4.350 0.000 0.000 0.262 8 E C -0.951 175.643 176.600 -0.010 0.000 1.127 8 E CA 0.506 56.901 56.400 -0.007 0.000 0.569 8 E CB -0.433 29.264 29.700 -0.005 0.000 1.127 8 E HN 1.422 nan 8.360 nan 0.000 0.411 9 V N 4.155 124.061 119.914 -0.012 0.000 2.611 9 V HA -0.084 4.036 4.120 0.000 0.000 0.296 9 V C 1.554 177.640 176.094 -0.013 0.000 1.006 9 V CA 0.877 63.168 62.300 -0.015 0.000 1.194 9 V CB -0.288 31.524 31.823 -0.017 0.000 0.871 9 V HN 0.497 nan 8.190 nan 0.000 0.470 10 R N 3.318 123.810 120.500 -0.013 0.000 2.980 10 R HA 0.131 4.471 4.340 0.000 0.000 0.285 10 R C 0.129 176.423 176.300 -0.010 0.000 1.072 10 R CA -0.171 55.922 56.100 -0.011 0.000 1.203 10 R CB 0.238 30.530 30.300 -0.013 0.000 1.163 10 R HN 0.697 nan 8.270 nan 0.000 0.545 11 Q N 1.545 121.341 119.800 -0.008 0.000 2.337 11 Q HA 0.294 4.634 4.340 0.000 0.000 0.264 11 Q C -1.229 174.769 176.000 -0.003 0.000 1.007 11 Q CA -0.258 55.542 55.803 -0.005 0.000 0.727 11 Q CB 1.259 29.996 28.738 -0.002 0.000 1.256 11 Q HN 0.474 nan 8.270 nan 0.000 0.467 12 L N 1.734 122.955 121.223 -0.004 0.000 2.483 12 L HA 0.218 4.558 4.340 0.000 0.000 0.275 12 L C 0.533 177.406 176.870 0.005 0.000 1.220 12 L CA 0.021 54.860 54.840 -0.003 0.000 0.833 12 L CB 0.505 42.562 42.059 -0.005 0.000 1.102 12 L HN 0.560 nan 8.230 nan 0.000 0.490 13 Q N 3.019 122.823 119.800 0.008 0.000 2.290 13 Q HA 0.349 4.689 4.340 0.000 0.000 0.259 13 Q C -2.314 173.701 176.000 0.026 0.000 0.941 13 Q CA -1.861 53.952 55.803 0.016 0.000 0.912 13 Q CB 1.618 30.366 28.738 0.016 0.000 1.244 13 Q HN 0.283 nan 8.270 nan 0.000 0.441 14 P HA -0.195 nan 4.420 nan 0.000 0.270 14 P C -0.815 176.527 177.300 0.069 0.000 1.181 14 P CA 0.352 63.484 63.100 0.053 0.000 0.767 14 P CB 0.417 32.150 31.700 0.056 0.000 0.799 15 D N 1.160 121.618 120.400 0.096 0.000 2.400 15 D HA -0.031 4.609 4.640 0.000 0.000 0.238 15 D C 0.508 176.905 176.300 0.161 0.000 1.157 15 D CA 0.293 54.383 54.000 0.149 0.000 0.889 15 D CB 0.371 41.295 40.800 0.207 0.000 1.199 15 D HN 0.217 nan 8.370 nan 0.000 0.436 16 L N 2.378 123.710 121.223 0.181 0.000 2.728 16 L HA 0.157 4.497 4.340 0.000 0.000 0.235 16 L C 0.758 177.691 176.870 0.105 0.000 1.197 16 L CA -0.339 54.575 54.840 0.123 0.000 0.992 16 L CB 0.051 42.172 42.059 0.104 0.000 1.263 16 L HN 0.238 nan 8.230 nan 0.000 0.484 17 V N -2.800 117.223 119.914 0.182 0.000 3.151 17 V HA 0.033 4.153 4.120 0.000 0.000 0.235 17 V C 0.840 176.984 176.094 0.083 0.000 1.501 17 V CA 0.215 62.576 62.300 0.101 0.000 1.211 17 V CB 0.301 32.202 31.823 0.130 0.000 1.049 17 V HN 0.197 nan 8.190 nan 0.000 0.455 18 Y N 0.927 121.275 120.300 0.079 0.000 2.453 18 Y HA 0.585 5.135 4.550 0.000 0.000 0.247 18 Y C 1.830 177.768 175.900 0.063 0.000 1.124 18 Y CA -0.111 58.032 58.100 0.071 0.000 1.243 18 Y CB 0.447 38.969 38.460 0.104 0.000 1.213 18 Y HN 0.281 nan 8.280 nan 0.000 0.523 19 G N 1.449 110.380 108.800 0.219 0.000 2.323 19 G HA2 -0.277 3.683 3.960 0.000 0.000 0.292 19 G HA3 -0.277 3.683 3.960 0.000 0.000 0.292 19 G C -0.468 174.510 174.900 0.129 0.000 1.040 19 G CA 0.626 45.806 45.100 0.134 0.000 0.942 19 G HN 0.332 nan 8.290 nan 0.000 0.506 20 D N -0.262 120.226 120.400 0.146 0.000 2.425 20 D HA 0.422 5.062 4.640 0.000 0.000 0.240 20 D C 1.839 178.181 176.300 0.071 0.000 1.080 20 D CA 0.038 54.104 54.000 0.110 0.000 0.836 20 D CB 1.741 42.614 40.800 0.123 0.000 1.125 20 D HN 0.317 nan 8.370 nan 0.000 0.525 21 V N 3.230 123.179 119.914 0.058 0.000 2.287 21 V HA -0.206 3.914 4.120 0.000 0.000 0.248 21 V C 2.496 178.614 176.094 0.039 0.000 1.053 21 V CA 1.053 63.376 62.300 0.039 0.000 1.027 21 V CB -1.016 30.826 31.823 0.032 0.000 0.646 21 V HN 0.579 nan 8.190 nan 0.000 0.447 22 L N -0.424 120.838 121.223 0.065 0.000 2.187 22 L HA -0.116 4.224 4.340 0.000 0.000 0.213 22 L C 2.500 179.454 176.870 0.140 0.000 1.100 22 L CA 1.353 56.255 54.840 0.104 0.000 0.765 22 L CB -0.106 42.029 42.059 0.126 0.000 0.904 22 L HN 0.245 nan 8.230 nan 0.000 0.437 23 V N -0.396 119.540 119.914 0.036 0.000 2.379 23 V HA -0.264 3.856 4.120 0.000 0.000 0.245 23 V C 2.659 178.598 176.094 -0.259 0.000 1.044 23 V CA 2.124 64.294 62.300 -0.218 0.000 1.036 23 V CB -0.607 31.054 31.823 -0.271 0.000 0.664 23 V HN 0.717 nan 8.190 nan 0.000 0.453 24 T N -0.864 113.619 114.554 -0.119 0.000 2.746 24 T HA -0.169 4.181 4.350 0.000 0.000 0.267 24 T C 1.981 176.618 174.700 -0.104 0.000 1.039 24 T CA 1.434 63.465 62.100 -0.114 0.000 1.142 24 T CB -0.620 68.225 68.868 -0.039 0.000 0.866 24 T HN 0.459 nan 8.240 nan 0.000 0.444 25 A N 1.489 124.286 122.820 -0.038 0.000 1.873 25 A HA -0.048 4.272 4.320 0.000 0.000 0.218 25 A C 2.077 179.651 177.584 -0.016 0.000 1.193 25 A CA 1.884 53.913 52.037 -0.014 0.000 0.629 25 A CB -1.343 17.674 19.000 0.028 0.000 0.826 25 A HN 0.496 nan 8.150 nan 0.000 0.447 26 F N 0.062 119.933 119.950 -0.131 0.000 2.134 26 F HA -0.127 4.400 4.527 -0.000 0.000 0.299 26 F C 1.961 177.608 175.800 -0.255 0.000 1.097 26 F CA 1.566 59.485 58.000 -0.134 0.000 1.264 26 F CB -0.297 38.689 39.000 -0.024 0.000 1.001 26 F HN 0.193 nan 8.300 nan 0.000 0.479 27 I N 0.282 120.618 120.570 -0.389 0.000 2.567 27 I HA -0.330 3.840 4.170 0.000 0.000 0.257 27 I C 1.945 177.877 176.117 -0.308 0.000 1.184 27 I CA 0.880 61.915 61.300 -0.442 0.000 1.451 27 I CB -0.410 37.348 38.000 -0.404 0.000 1.089 27 I HN 0.231 nan 8.210 nan 0.000 0.441 28 N N 0.767 119.325 118.700 -0.236 0.000 2.135 28 N HA -0.133 4.607 4.740 0.000 0.000 0.186 28 N C 1.655 177.045 175.510 -0.199 0.000 1.027 28 N CA 0.980 53.927 53.050 -0.172 0.000 0.849 28 N CB -0.156 38.261 38.487 -0.118 0.000 1.002 28 N HN 0.217 nan 8.380 nan 0.000 0.425 29 K N 1.255 121.503 120.400 -0.253 0.000 2.281 29 K HA -0.026 4.294 4.320 0.000 0.000 0.203 29 K C 1.787 178.220 176.600 -0.278 0.000 1.046 29 K CA 0.510 56.647 56.287 -0.250 0.000 0.938 29 K CB -0.159 32.175 32.500 -0.276 0.000 0.737 29 K HN 0.323 nan 8.250 nan 0.000 0.458 30 I N 0.200 120.557 120.570 -0.355 0.000 2.716 30 I HA 0.015 4.185 4.170 0.000 0.000 0.259 30 I C 1.469 177.487 176.117 -0.166 0.000 1.172 30 I CA 0.066 61.200 61.300 -0.276 0.000 1.478 30 I CB -0.656 37.160 38.000 -0.308 0.000 1.104 30 I HN 0.165 nan 8.210 nan 0.000 0.439 31 M N 2.293 121.800 119.600 -0.155 0.000 2.248 31 M HA 0.143 4.623 4.480 0.000 0.000 0.337 31 M C -0.400 175.853 176.300 -0.078 0.000 1.121 31 M CA 0.796 56.035 55.300 -0.102 0.000 1.155 31 M CB 0.604 33.147 32.600 -0.094 0.000 1.514 31 M HN 0.053 nan 8.290 nan 0.000 0.452 32 R N 2.558 123.025 120.500 -0.056 0.000 2.651 32 R HA 0.251 4.591 4.340 0.000 0.000 0.278 32 R C -0.914 175.367 176.300 -0.031 0.000 1.010 32 R CA -0.822 55.253 56.100 -0.042 0.000 0.896 32 R CB 1.336 31.614 30.300 -0.036 0.000 1.211 32 R HN 0.903 nan 8.270 nan 0.000 0.456 33 D N 1.145 121.529 120.400 -0.026 0.000 2.860 33 D HA -0.227 4.413 4.640 0.000 0.000 0.229 33 D C 0.811 177.099 176.300 -0.020 0.000 1.169 33 D CA 1.810 55.798 54.000 -0.020 0.000 0.737 33 D CB -0.845 39.946 40.800 -0.016 0.000 1.080 33 D HN 1.114 nan 8.370 nan 0.000 0.424 34 G N 0.045 108.830 108.800 -0.025 0.000 2.162 34 G HA2 -0.401 3.559 3.960 0.000 0.000 0.260 34 G HA3 -0.401 3.559 3.960 0.000 0.000 0.260 34 G C 0.502 175.390 174.900 -0.020 0.000 0.976 34 G CA 0.639 45.725 45.100 -0.023 0.000 0.655 34 G HN 0.484 nan 8.290 nan 0.000 0.533 35 K N 0.552 120.940 120.400 -0.021 0.000 3.322 35 K HA 0.206 4.526 4.320 0.000 0.000 0.291 35 K C 1.806 178.394 176.600 -0.020 0.000 1.131 35 K CA 0.318 56.595 56.287 -0.016 0.000 1.185 35 K CB 0.130 32.621 32.500 -0.014 0.000 1.338 35 K HN 0.420 nan 8.250 nan 0.000 0.380 36 K N 1.401 121.787 120.400 -0.023 0.000 2.242 36 K HA -0.295 4.025 4.320 0.000 0.000 0.206 36 K C 1.739 178.332 176.600 -0.013 0.000 1.045 36 K CA 1.438 57.709 56.287 -0.028 0.000 0.930 36 K CB 0.019 32.506 32.500 -0.023 0.000 0.726 36 K HN 0.329 nan 8.250 nan 0.000 0.462 37 N N 0.898 119.601 118.700 0.005 0.000 2.062 37 N HA -0.179 4.561 4.740 0.000 0.000 0.191 37 N C 1.959 177.484 175.510 0.026 0.000 1.042 37 N CA 1.338 54.404 53.050 0.027 0.000 0.845 37 N CB -0.192 38.311 38.487 0.028 0.000 1.024 37 N HN 0.194 nan 8.380 nan 0.000 0.424 38 L N 1.674 122.904 121.223 0.012 0.000 2.051 38 L HA -0.157 4.183 4.340 0.000 0.000 0.214 38 L C 2.288 179.157 176.870 -0.002 0.000 1.076 38 L CA 2.288 57.133 54.840 0.009 0.000 0.758 38 L CB -1.144 40.914 42.059 -0.002 0.000 0.890 38 L HN 0.256 nan 8.230 nan 0.000 0.433 39 A N -0.737 122.066 122.820 -0.028 0.000 1.930 39 A HA 0.050 4.370 4.320 0.000 0.000 0.217 39 A C 2.462 180.000 177.584 -0.077 0.000 1.175 39 A CA 1.590 53.590 52.037 -0.062 0.000 0.627 39 A CB -1.084 17.855 19.000 -0.101 0.000 0.815 39 A HN 0.626 nan 8.150 nan 0.000 0.443 40 A N 0.043 122.827 122.820 -0.061 0.000 1.902 40 A HA -0.164 4.156 4.320 0.000 0.000 0.217 40 A C 2.196 179.729 177.584 -0.085 0.000 1.181 40 A CA 1.522 53.491 52.037 -0.114 0.000 0.623 40 A CB -0.486 18.562 19.000 0.080 0.000 0.818 40 A HN 0.557 nan 8.150 nan 0.000 0.443 41 R N -0.418 120.132 120.500 0.084 0.000 2.171 41 R HA -0.193 4.147 4.340 0.000 0.000 0.226 41 R C 2.032 178.385 176.300 0.089 0.000 1.113 41 R CA 2.038 58.225 56.100 0.146 0.000 0.887 41 R CB -0.910 29.444 30.300 0.090 0.000 0.830 41 R HN 0.578 nan 8.270 nan 0.000 0.432 42 I N 0.143 120.739 120.570 0.044 0.000 2.141 42 I HA -0.415 3.755 4.170 0.000 0.000 0.243 42 I C 2.431 178.576 176.117 0.047 0.000 1.035 42 I CA 1.853 63.175 61.300 0.037 0.000 1.302 42 I CB -0.623 37.390 38.000 0.022 0.000 1.006 42 I HN 0.203 nan 8.210 nan 0.000 0.413 43 F N 1.182 121.036 119.950 -0.160 0.000 2.091 43 F HA -0.296 4.231 4.527 0.000 0.000 0.299 43 F C 2.467 178.185 175.800 -0.137 0.000 1.103 43 F CA 1.599 59.477 58.000 -0.202 0.000 1.228 43 F CB -0.906 37.838 39.000 -0.426 0.000 0.984 43 F HN 0.026 nan 8.300 nan 0.000 0.477 44 Y N 0.390 120.624 120.300 -0.111 0.000 2.145 44 Y HA -0.262 4.288 4.550 0.000 0.000 0.286 44 Y C 2.404 178.215 175.900 -0.150 0.000 1.145 44 Y CA 0.697 58.685 58.100 -0.185 0.000 1.148 44 Y CB -0.588 37.869 38.460 -0.005 0.000 0.981 44 Y HN 0.038 nan 8.280 nan 0.000 0.507 45 D N 0.215 120.667 120.400 0.088 0.000 2.228 45 D HA -0.205 4.435 4.640 0.000 0.000 0.203 45 D C 2.055 178.345 176.300 -0.016 0.000 0.988 45 D CA 1.245 55.266 54.000 0.034 0.000 0.864 45 D CB -0.479 40.340 40.800 0.031 0.000 0.928 45 D HN 0.396 nan 8.370 nan 0.000 0.469 46 A N 0.507 123.288 122.820 -0.065 0.000 1.841 46 A HA -0.171 4.149 4.320 0.000 0.000 0.214 46 A C 2.487 180.007 177.584 -0.107 0.000 1.195 46 A CA 1.412 53.399 52.037 -0.083 0.000 0.611 46 A CB -1.031 17.917 19.000 -0.087 0.000 0.835 46 A HN 0.396 nan 8.150 nan 0.000 0.443 47 C N -0.083 119.086 119.300 -0.220 0.000 2.392 47 C HA -0.187 4.273 4.460 0.000 0.000 0.276 47 C C 2.641 177.608 174.990 -0.039 0.000 1.212 47 C CA 1.467 60.392 59.018 -0.154 0.000 1.791 47 C CB -1.357 26.300 27.740 -0.138 0.000 2.063 47 C HN 0.623 nan 8.230 nan 0.000 0.481 48 K N 0.647 121.033 120.400 -0.023 0.000 2.031 48 K HA -0.015 4.305 4.320 0.000 0.000 0.205 48 K C 1.626 178.230 176.600 0.006 0.000 1.049 48 K CA 1.014 57.300 56.287 -0.002 0.000 0.939 48 K CB -0.185 32.317 32.500 0.003 0.000 0.717 48 K HN 0.356 nan 8.250 nan 0.000 0.438 49 I N 1.427 122.000 120.570 0.004 0.000 3.083 49 I HA -0.144 4.026 4.170 0.000 0.000 0.273 49 I C 1.731 177.875 176.117 0.044 0.000 1.297 49 I CA 0.966 62.281 61.300 0.026 0.000 1.452 49 I CB -0.787 37.223 38.000 0.017 0.000 1.078 49 I HN 0.158 nan 8.210 nan 0.000 0.484 50 I N 0.156 120.742 120.570 0.026 0.000 3.228 50 I HA -0.062 4.108 4.170 0.000 0.000 0.279 50 I C 2.252 178.388 176.117 0.032 0.000 1.221 50 I CA 0.656 61.978 61.300 0.036 0.000 1.458 50 I CB -0.516 37.497 38.000 0.022 0.000 1.105 50 I HN 0.229 nan 8.210 nan 0.000 0.445 51 Q N 0.620 120.434 119.800 0.024 0.000 2.187 51 Q HA -0.080 4.260 4.340 0.000 0.000 0.199 51 Q C 1.759 177.772 176.000 0.021 0.000 0.957 51 Q CA 0.871 56.686 55.803 0.020 0.000 0.857 51 Q CB 0.143 28.889 28.738 0.013 0.000 0.929 51 Q HN 0.458 nan 8.270 nan 0.000 0.453 52 E N 1.172 121.387 120.200 0.026 0.000 1.983 52 E HA -0.101 4.249 4.350 0.000 0.000 0.202 52 E C 1.805 178.424 176.600 0.031 0.000 0.944 52 E CA 0.372 56.789 56.400 0.028 0.000 0.903 52 E CB -0.264 29.458 29.700 0.037 0.000 0.843 52 E HN 0.046 nan 8.360 nan 0.000 0.542 53 K N 0.077 120.504 120.400 0.045 0.000 2.056 53 K HA -0.176 4.144 4.320 0.000 0.000 0.225 53 K C 1.617 178.231 176.600 0.023 0.000 1.053 53 K CA 1.591 57.900 56.287 0.037 0.000 0.966 53 K CB -1.005 31.528 32.500 0.055 0.000 0.735 53 K HN 0.352 nan 8.250 nan 0.000 0.455 54 T N -2.462 112.109 114.554 0.028 0.000 2.949 54 T HA 0.504 4.854 4.350 0.000 0.000 0.287 54 T C 1.003 175.717 174.700 0.022 0.000 1.034 54 T CA -0.192 61.921 62.100 0.022 0.000 1.018 54 T CB 1.913 70.796 68.868 0.024 0.000 1.135 54 T HN 0.228 nan 8.240 nan 0.000 0.532 55 G N 0.886 109.697 108.800 0.019 0.000 2.986 55 G HA2 0.133 4.093 3.960 0.000 0.000 0.213 55 G HA3 0.133 4.093 3.960 0.000 0.000 0.213 55 G C 0.501 175.415 174.900 0.022 0.000 1.156 55 G CA -0.117 44.994 45.100 0.018 0.000 0.763 55 G HN 0.614 nan 8.290 nan 0.000 0.547 56 Q N 1.180 120.996 119.800 0.027 0.000 2.479 56 Q HA 0.118 4.458 4.340 0.000 0.000 0.267 56 Q C -0.340 175.685 176.000 0.042 0.000 1.071 56 Q CA 0.308 56.131 55.803 0.034 0.000 0.935 56 Q CB 0.541 29.301 28.738 0.037 0.000 1.295 56 Q HN 0.382 nan 8.270 nan 0.000 0.476 57 E N 3.268 123.499 120.200 0.052 0.000 2.344 57 E HA 0.037 4.387 4.350 0.000 0.000 0.270 57 E C -1.534 175.122 176.600 0.093 0.000 1.021 57 E CA -1.271 55.171 56.400 0.070 0.000 0.887 57 E CB 0.081 29.830 29.700 0.080 0.000 0.997 57 E HN 0.295 nan 8.360 nan 0.000 0.429 58 P HA -0.313 nan 4.420 nan 0.000 0.216 58 P C 1.445 178.803 177.300 0.097 0.000 1.167 58 P CA 1.149 64.294 63.100 0.075 0.000 0.914 58 P CB 0.193 31.931 31.700 0.063 0.000 0.793 59 L N 0.264 121.591 121.223 0.172 0.000 1.976 59 L HA -0.242 4.098 4.340 0.000 0.000 0.223 59 L C 2.746 179.725 176.870 0.181 0.000 1.081 59 L CA 2.703 57.640 54.840 0.162 0.000 0.784 59 L CB -1.378 40.859 42.059 0.298 0.000 0.896 59 L HN -0.169 nan 8.230 nan 0.000 0.438 60 K N -0.845 119.642 120.400 0.145 0.000 2.127 60 K HA -0.220 4.100 4.320 0.000 0.000 0.212 60 K C 1.755 178.408 176.600 0.089 0.000 1.050 60 K CA 2.303 58.652 56.287 0.104 0.000 0.929 60 K CB -0.832 31.715 32.500 0.078 0.000 0.715 60 K HN 0.374 nan 8.250 nan 0.000 0.457 61 V N 0.302 120.274 119.914 0.096 0.000 2.223 61 V HA -0.212 3.908 4.120 0.000 0.000 0.244 61 V C 1.973 178.122 176.094 0.090 0.000 1.045 61 V CA 1.962 64.309 62.300 0.078 0.000 1.000 61 V CB -0.722 31.148 31.823 0.079 0.000 0.635 61 V HN 0.329 nan 8.190 nan 0.000 0.445 62 F N 1.784 121.706 119.950 -0.048 0.000 2.052 62 F HA -0.395 4.132 4.527 0.000 0.000 0.297 62 F C 2.573 178.316 175.800 -0.096 0.000 1.166 62 F CA 2.772 60.711 58.000 -0.101 0.000 1.218 62 F CB -0.786 38.156 39.000 -0.096 0.000 0.943 62 F HN 0.096 nan 8.300 nan 0.000 0.521 63 K N 0.464 120.854 120.400 -0.017 0.000 2.097 63 K HA -0.351 3.969 4.320 0.000 0.000 0.214 63 K C 2.127 178.637 176.600 -0.151 0.000 1.052 63 K CA 2.288 58.494 56.287 -0.134 0.000 0.932 63 K CB -0.992 31.529 32.500 0.035 0.000 0.716 63 K HN 0.594 nan 8.250 nan 0.000 0.455 64 Q N -0.141 119.620 119.800 -0.066 0.000 2.030 64 Q HA -0.116 4.224 4.340 0.000 0.000 0.204 64 Q C 1.908 177.855 176.000 -0.088 0.000 0.986 64 Q CA 2.584 58.355 55.803 -0.053 0.000 0.843 64 Q CB -0.847 27.884 28.738 -0.012 0.000 0.904 64 Q HN 0.360 nan 8.270 nan 0.000 0.420 65 A N 0.070 122.827 122.820 -0.106 0.000 1.849 65 A HA -0.199 4.121 4.320 0.000 0.000 0.217 65 A C 2.386 179.870 177.584 -0.166 0.000 1.202 65 A CA 1.961 53.931 52.037 -0.111 0.000 0.629 65 A CB -1.363 17.576 19.000 -0.101 0.000 0.834 65 A HN 0.335 nan 8.150 nan 0.000 0.447 66 V N 0.360 120.073 119.914 -0.335 0.000 2.636 66 V HA -0.294 3.826 4.120 0.000 0.000 0.258 66 V C 2.579 178.559 176.094 -0.189 0.000 1.092 66 V CA 2.679 64.770 62.300 -0.348 0.000 1.110 66 V CB -0.701 30.748 31.823 -0.625 0.000 0.685 66 V HN 0.802 nan 8.190 nan 0.000 0.481 67 E N 0.895 121.005 120.200 -0.149 0.000 2.028 67 E HA -0.162 4.188 4.350 0.000 0.000 0.190 67 E C 1.829 178.406 176.600 -0.040 0.000 0.984 67 E CA 1.580 57.930 56.400 -0.084 0.000 0.800 67 E CB -0.352 29.308 29.700 -0.066 0.000 0.758 67 E HN 0.623 nan 8.360 nan 0.000 0.448 68 N N -0.108 118.574 118.700 -0.030 0.000 2.571 68 N HA -0.066 4.674 4.740 0.000 0.000 0.189 68 N C 1.109 176.639 175.510 0.034 0.000 1.154 68 N CA 0.811 53.862 53.050 0.001 0.000 0.907 68 N CB 0.446 38.932 38.487 -0.001 0.000 0.977 68 N HN 0.140 nan 8.380 nan 0.000 0.449 69 V N 0.032 119.973 119.914 0.045 0.000 3.471 69 V HA 0.047 4.167 4.120 0.000 0.000 0.258 69 V C 0.852 177.062 176.094 0.194 0.000 1.192 69 V CA 0.152 62.536 62.300 0.140 0.000 1.116 69 V CB -0.053 31.865 31.823 0.159 0.000 0.792 69 V HN 0.093 nan 8.190 nan 0.000 0.459 70 K N 3.144 123.592 120.400 0.080 0.000 2.472 70 K HA 0.124 4.444 4.320 0.000 0.000 0.280 70 K C -2.332 174.338 176.600 0.117 0.000 1.028 70 K CA -0.896 55.426 56.287 0.058 0.000 1.045 70 K CB 0.308 32.805 32.500 -0.004 0.000 0.902 70 K HN 0.251 nan 8.250 nan 0.000 0.478 71 P HA 0.133 nan 4.420 nan 0.000 0.284 71 P C -0.267 177.085 177.300 0.086 0.000 1.253 71 P CA -0.385 62.818 63.100 0.171 0.000 0.800 71 P CB 1.617 33.488 31.700 0.284 0.000 0.961 72 R N 3.423 123.962 120.500 0.066 0.000 2.055 72 R HA 0.120 4.460 4.340 0.000 0.000 0.228 72 R C 0.771 177.094 176.300 0.038 0.000 1.143 72 R CA 1.821 57.944 56.100 0.039 0.000 0.945 72 R CB -0.239 30.079 30.300 0.030 0.000 0.841 72 R HN 0.521 nan 8.270 nan 0.000 0.429 73 M N -0.627 119.001 119.600 0.048 0.000 2.618 73 M HA 0.333 4.813 4.480 0.000 0.000 0.281 73 M C -1.055 175.284 176.300 0.066 0.000 1.267 73 M CA -0.939 54.389 55.300 0.046 0.000 0.845 73 M CB 2.922 35.544 32.600 0.036 0.000 1.732 73 M HN 0.162 nan 8.290 nan 0.000 0.461 74 E N -0.215 120.025 120.200 0.067 0.000 2.446 74 E HA 0.796 5.146 4.350 0.000 0.000 0.267 74 E C -1.562 175.084 176.600 0.076 0.000 0.955 74 E CA -1.062 55.388 56.400 0.083 0.000 0.842 74 E CB 1.826 31.588 29.700 0.103 0.000 1.504 74 E HN 0.365 nan 8.360 nan 0.000 0.438 75 V N 0.515 120.478 119.914 0.082 0.000 2.417 75 V HA 0.553 4.673 4.120 0.000 0.000 0.291 75 V C -0.376 175.773 176.094 0.091 0.000 1.024 75 V CA -0.741 61.611 62.300 0.086 0.000 0.861 75 V CB 0.946 32.817 31.823 0.081 0.000 0.985 75 V HN 0.541 nan 8.190 nan 0.000 0.436 76 R N 2.118 122.681 120.500 0.105 0.000 2.686 76 R HA 0.619 4.959 4.340 0.000 0.000 0.283 76 R C -0.471 175.906 176.300 0.128 0.000 0.978 76 R CA -0.600 55.569 56.100 0.116 0.000 0.897 76 R CB 2.285 32.664 30.300 0.131 0.000 1.192 76 R HN 0.716 nan 8.270 nan 0.000 0.457 77 S N 1.388 117.151 115.700 0.106 0.000 2.579 77 S HA 0.287 4.757 4.470 0.000 0.000 0.275 77 S C -0.083 174.571 174.600 0.091 0.000 1.345 77 S CA -0.187 58.063 58.200 0.083 0.000 1.031 77 S CB 0.759 63.982 63.200 0.039 0.000 0.892 77 S HN 0.363 nan 8.310 nan 0.000 0.529 78 R N 0.995 121.532 120.500 0.062 0.000 2.744 78 R HA 0.375 4.715 4.340 0.000 0.000 0.279 78 R C -0.814 175.423 176.300 -0.104 0.000 0.977 78 R CA -0.898 55.209 56.100 0.011 0.000 0.906 78 R CB 0.980 31.349 30.300 0.116 0.000 1.197 78 R HN 0.591 nan 8.270 nan 0.000 0.463 79 R N 3.355 123.740 120.500 -0.192 0.000 2.410 79 R HA 0.388 4.728 4.340 0.000 0.000 0.288 79 R C -0.466 175.676 176.300 -0.263 0.000 1.051 79 R CA 0.403 56.366 56.100 -0.230 0.000 1.021 79 R CB 0.834 30.989 30.300 -0.242 0.000 1.032 79 R HN 0.572 nan 8.270 nan 0.000 0.481 80 V N 0.203 119.952 119.914 -0.274 0.000 4.121 80 V HA 0.483 4.603 4.120 0.000 0.000 0.162 80 V C 0.489 176.455 176.094 -0.212 0.000 1.393 80 V CA 0.456 62.596 62.300 -0.266 0.000 1.131 80 V CB -0.371 31.256 31.823 -0.327 0.000 1.170 80 V HN 0.899 nan 8.190 nan 0.000 0.598 81 G N -0.317 108.335 108.800 -0.247 0.000 2.393 81 G HA2 0.453 4.413 3.960 0.000 0.000 0.264 81 G HA3 0.453 4.413 3.960 0.000 0.000 0.264 81 G C 0.076 174.854 174.900 -0.203 0.000 1.221 81 G CA 0.092 45.084 45.100 -0.180 0.000 0.912 81 G HN 1.210 nan 8.290 nan 0.000 0.483 82 G N 0.318 109.028 108.800 -0.150 0.000 2.909 82 G HA2 0.604 4.564 3.960 0.000 0.000 0.269 82 G HA3 0.604 4.564 3.960 0.000 0.000 0.269 82 G C 0.238 175.028 174.900 -0.183 0.000 0.726 82 G CA 1.485 46.503 45.100 -0.137 0.000 2.082 82 G HN 1.750 nan 8.290 nan 0.000 0.588 83 A N 1.834 124.478 122.820 -0.294 0.000 2.512 83 A HA 0.477 4.797 4.320 0.000 0.000 0.294 83 A C -0.328 176.960 177.584 -0.493 0.000 1.054 83 A CA -0.891 50.886 52.037 -0.435 0.000 0.756 83 A CB 0.813 19.363 19.000 -0.749 0.000 1.293 83 A HN 0.442 nan 8.150 nan 0.000 0.395 84 N N 2.494 121.031 118.700 -0.270 0.000 2.602 84 N HA 0.227 4.967 4.740 0.000 0.000 0.238 84 N C -1.289 174.191 175.510 -0.050 0.000 1.084 84 N CA 0.058 53.018 53.050 -0.151 0.000 0.952 84 N CB 0.344 38.791 38.487 -0.066 0.000 1.244 84 N HN 0.662 nan 8.380 nan 0.000 0.512 85 Y N 1.534 121.744 120.300 -0.149 0.000 2.477 85 Y HA 0.070 4.620 4.550 -0.000 0.000 0.349 85 Y C 0.572 176.404 175.900 -0.114 0.000 0.977 85 Y CA -1.102 56.855 58.100 -0.239 0.000 1.214 85 Y CB 0.530 38.916 38.460 -0.124 0.000 1.124 85 Y HN 0.248 nan 8.280 nan 0.000 0.521 86 Q N 3.555 123.384 119.800 0.048 0.000 2.381 86 Q HA 0.190 4.530 4.340 0.000 0.000 0.243 86 Q C -0.527 175.564 176.000 0.152 0.000 1.154 86 Q CA -0.400 55.462 55.803 0.099 0.000 0.899 86 Q CB 0.608 29.404 28.738 0.095 0.000 1.396 86 Q HN 0.419 nan 8.270 nan 0.000 0.485 87 V N 5.407 125.418 119.914 0.162 0.000 2.546 87 V HA 0.250 4.370 4.120 0.000 0.000 0.284 87 V C -1.805 174.368 176.094 0.132 0.000 1.050 87 V CA -1.641 60.760 62.300 0.168 0.000 0.981 87 V CB 1.090 33.031 31.823 0.196 0.000 0.990 87 V HN 0.629 nan 8.190 nan 0.000 0.474 88 P HA 0.425 nan 4.420 nan 0.000 0.293 88 P C -1.071 176.271 177.300 0.070 0.000 1.313 88 P CA -0.404 62.745 63.100 0.082 0.000 0.787 88 P CB 1.014 32.753 31.700 0.066 0.000 0.910 89 M N 0.243 119.880 119.600 0.061 0.000 2.284 89 M HA 0.443 4.923 4.480 0.000 0.000 0.281 89 M C -0.699 175.614 176.300 0.021 0.000 1.083 89 M CA -0.816 54.508 55.300 0.039 0.000 0.965 89 M CB 2.255 34.879 32.600 0.040 0.000 1.717 89 M HN 0.038 nan 8.290 nan 0.000 0.479 90 E N 1.644 121.850 120.200 0.010 0.000 3.120 90 E HA -0.005 4.345 4.350 0.000 0.000 0.292 90 E C -0.333 176.263 176.600 -0.006 0.000 0.914 90 E CA 0.442 56.843 56.400 0.001 0.000 0.988 90 E CB 0.291 29.984 29.700 -0.011 0.000 0.994 90 E HN 0.471 nan 8.360 nan 0.000 0.493 91 V N 1.988 121.902 119.914 0.000 0.000 3.214 91 V HA 0.133 4.253 4.120 0.000 0.000 0.306 91 V C 0.484 176.563 176.094 -0.026 0.000 1.078 91 V CA -0.533 61.763 62.300 -0.006 0.000 1.077 91 V CB 1.731 33.559 31.823 0.007 0.000 1.121 91 V HN 0.648 nan 8.190 nan 0.000 0.468 92 S N 2.517 118.196 115.700 -0.035 0.000 2.475 92 S HA 0.324 4.794 4.470 0.000 0.000 0.281 92 S C -1.005 173.569 174.600 -0.043 0.000 1.198 92 S CA -1.437 56.736 58.200 -0.044 0.000 1.063 92 S CB 1.187 64.357 63.200 -0.049 0.000 0.972 92 S HN 0.662 nan 8.310 nan 0.000 0.486 93 P HA -0.258 nan 4.420 nan 0.000 0.219 93 P C 1.057 178.330 177.300 -0.045 0.000 1.158 93 P CA 1.514 64.591 63.100 -0.038 0.000 0.895 93 P CB 0.073 31.753 31.700 -0.032 0.000 0.792 94 R N -0.276 120.197 120.500 -0.045 0.000 2.103 94 R HA -0.137 4.203 4.340 0.000 0.000 0.234 94 R C 2.835 179.097 176.300 -0.065 0.000 1.132 94 R CA 1.826 57.897 56.100 -0.049 0.000 0.925 94 R CB -0.868 29.407 30.300 -0.043 0.000 0.842 94 R HN 0.132 nan 8.270 nan 0.000 0.430 95 R N 1.271 121.731 120.500 -0.067 0.000 2.103 95 R HA -0.220 4.120 4.340 0.000 0.000 0.242 95 R C 2.254 178.480 176.300 -0.123 0.000 1.142 95 R CA 1.961 58.009 56.100 -0.087 0.000 0.960 95 R CB -0.133 30.127 30.300 -0.067 0.000 0.858 95 R HN 0.394 nan 8.270 nan 0.000 0.439 96 Q N -0.180 119.561 119.800 -0.098 0.000 2.197 96 Q HA -0.285 4.055 4.340 0.000 0.000 0.207 96 Q C 2.116 178.025 176.000 -0.152 0.000 0.984 96 Q CA 1.976 57.713 55.803 -0.110 0.000 0.869 96 Q CB -0.130 28.570 28.738 -0.063 0.000 0.906 96 Q HN 0.554 nan 8.270 nan 0.000 0.426 97 Q N 0.275 119.998 119.800 -0.128 0.000 2.008 97 Q HA -0.129 4.211 4.340 0.000 0.000 0.196 97 Q C 2.168 178.067 176.000 -0.169 0.000 0.973 97 Q CA 1.452 57.178 55.803 -0.129 0.000 0.826 97 Q CB 0.120 28.806 28.738 -0.086 0.000 0.894 97 Q HN 0.279 nan 8.270 nan 0.000 0.439 98 S N 1.441 117.047 115.700 -0.157 0.000 2.393 98 S HA -0.262 4.208 4.470 0.000 0.000 0.234 98 S C 1.932 176.349 174.600 -0.304 0.000 1.064 98 S CA 1.760 59.854 58.200 -0.177 0.000 1.088 98 S CB -0.650 62.460 63.200 -0.151 0.000 0.939 98 S HN 0.346 nan 8.310 nan 0.000 0.448 99 L N 1.111 122.064 121.223 -0.449 0.000 1.976 99 L HA -0.142 4.198 4.340 0.000 0.000 0.209 99 L C 2.964 179.217 176.870 -1.027 0.000 1.071 99 L CA 1.316 55.591 54.840 -0.942 0.000 0.746 99 L CB -0.936 40.484 42.059 -1.065 0.000 0.890 99 L HN 0.387 nan 8.230 nan 0.000 0.432 100 A N 0.345 122.828 122.820 -0.562 0.000 1.873 100 A HA -0.222 4.098 4.320 0.000 0.000 0.218 100 A C 2.237 179.764 177.584 -0.095 0.000 1.193 100 A CA 1.841 53.751 52.037 -0.212 0.000 0.629 100 A CB -0.966 17.964 19.000 -0.117 0.000 0.826 100 A HN 0.380 nan 8.150 nan 0.000 0.447 101 L N -1.387 119.784 121.223 -0.086 0.000 1.989 101 L HA -0.234 4.106 4.340 0.000 0.000 0.211 101 L C 2.833 179.742 176.870 0.065 0.000 1.071 101 L CA 2.030 56.934 54.840 0.107 0.000 0.749 101 L CB -0.731 41.399 42.059 0.118 0.000 0.890 101 L HN 0.476 nan 8.230 nan 0.000 0.431 102 R N -0.192 120.237 120.500 -0.119 0.000 2.097 102 R HA -0.222 4.118 4.340 0.000 0.000 0.236 102 R C 2.324 178.654 176.300 0.050 0.000 1.135 102 R CA 2.256 58.287 56.100 -0.114 0.000 0.934 102 R CB -0.276 29.870 30.300 -0.256 0.000 0.846 102 R HN 0.348 nan 8.270 nan 0.000 0.431 103 W N 0.620 121.946 121.300 0.043 0.000 2.358 103 W HA -0.185 4.475 4.660 -0.000 0.000 0.303 103 W C 2.075 178.636 176.519 0.071 0.000 1.208 103 W CA 0.193 57.564 57.345 0.043 0.000 1.274 103 W CB -1.111 28.367 29.460 0.031 0.000 1.138 103 W HN 0.197 nan 8.180 nan 0.000 0.515 104 L N 0.138 121.551 121.223 0.316 0.000 1.951 104 L HA -0.254 4.086 4.340 0.000 0.000 0.222 104 L C 2.385 179.419 176.870 0.274 0.000 1.078 104 L CA 1.844 56.865 54.840 0.302 0.000 0.778 104 L CB -1.738 40.563 42.059 0.402 0.000 0.893 104 L HN -0.140 nan 8.230 nan 0.000 0.436 105 V N -0.289 119.759 119.914 0.223 0.000 2.231 105 V HA -0.389 3.731 4.120 0.000 0.000 0.250 105 V C 2.618 178.766 176.094 0.090 0.000 1.058 105 V CA 2.102 64.448 62.300 0.076 0.000 1.022 105 V CB -0.719 31.057 31.823 -0.079 0.000 0.640 105 V HN 0.545 nan 8.190 nan 0.000 0.445 106 Q N -0.601 119.266 119.800 0.111 0.000 2.096 106 Q HA -0.225 4.115 4.340 0.000 0.000 0.204 106 Q C 2.392 178.454 176.000 0.104 0.000 0.982 106 Q CA 1.894 57.762 55.803 0.108 0.000 0.850 106 Q CB -0.418 28.412 28.738 0.154 0.000 0.901 106 Q HN 0.719 nan 8.270 nan 0.000 0.422 107 A N 0.990 123.888 122.820 0.130 0.000 1.873 107 A HA -0.104 4.216 4.320 0.000 0.000 0.215 107 A C 2.317 179.955 177.584 0.090 0.000 1.186 107 A CA 1.463 53.558 52.037 0.097 0.000 0.616 107 A CB -0.900 18.165 19.000 0.107 0.000 0.823 107 A HN 0.407 nan 8.150 nan 0.000 0.442 108 A N 0.793 123.681 122.820 0.113 0.000 1.869 108 A HA -0.278 4.042 4.320 0.000 0.000 0.218 108 A C 1.822 179.448 177.584 0.071 0.000 1.203 108 A CA 1.962 54.062 52.037 0.105 0.000 0.638 108 A CB -0.869 18.211 19.000 0.134 0.000 0.831 108 A HN 0.578 nan 8.150 nan 0.000 0.450 109 N N -0.399 118.336 118.700 0.058 0.000 2.585 109 N HA -0.119 4.621 4.740 0.000 0.000 0.188 109 N C 1.628 177.159 175.510 0.035 0.000 1.102 109 N CA 0.994 54.066 53.050 0.037 0.000 0.920 109 N CB -0.210 38.292 38.487 0.025 0.000 0.963 109 N HN 0.691 nan 8.380 nan 0.000 0.447 110 Q N 0.038 119.864 119.800 0.043 0.000 2.354 110 Q HA 0.109 4.449 4.340 0.000 0.000 0.203 110 Q C 0.566 176.588 176.000 0.036 0.000 0.933 110 Q CA 0.036 55.860 55.803 0.035 0.000 0.901 110 Q CB 0.476 29.234 28.738 0.034 0.000 1.007 110 Q HN 0.277 nan 8.270 nan 0.000 0.495 111 R N 0.980 121.508 120.500 0.046 0.000 2.971 111 R HA -0.069 4.271 4.340 0.000 0.000 0.278 111 R C -1.533 174.792 176.300 0.042 0.000 1.022 111 R CA -0.256 55.874 56.100 0.051 0.000 1.187 111 R CB -0.001 30.341 30.300 0.069 0.000 1.126 111 R HN 0.093 nan 8.270 nan 0.000 0.510 112 P HA 0.043 nan 4.420 nan 0.000 0.259 112 P C -0.883 176.440 177.300 0.038 0.000 1.233 112 P CA 0.315 63.438 63.100 0.039 0.000 0.827 112 P CB 0.438 32.162 31.700 0.039 0.000 1.154 113 E N 1.424 121.651 120.200 0.045 0.000 2.465 113 E HA -0.011 4.339 4.350 0.000 0.000 0.260 113 E C 1.165 177.770 176.600 0.009 0.000 0.980 113 E CA 0.173 56.590 56.400 0.028 0.000 0.927 113 E CB 0.920 30.616 29.700 -0.008 0.000 0.934 113 E HN 0.188 nan 8.360 nan 0.000 0.459 114 R N 2.252 122.757 120.500 0.008 0.000 2.109 114 R HA -0.106 4.234 4.340 0.000 0.000 0.227 114 R C 0.803 177.101 176.300 -0.004 0.000 1.132 114 R CA 1.219 57.321 56.100 0.004 0.000 0.907 114 R CB -0.210 30.094 30.300 0.007 0.000 0.825 114 R HN 0.388 nan 8.270 nan 0.000 0.432 115 R N 0.065 120.558 120.500 -0.011 0.000 2.641 115 R HA 0.094 4.434 4.340 0.000 0.000 0.269 115 R C 1.163 177.448 176.300 -0.024 0.000 1.074 115 R CA 0.071 56.162 56.100 -0.014 0.000 1.133 115 R CB 0.695 30.986 30.300 -0.015 0.000 1.029 115 R HN 0.310 nan 8.270 nan 0.000 0.488 116 A N 2.471 125.283 122.820 -0.015 0.000 1.835 116 A HA -0.181 4.139 4.320 0.000 0.000 0.215 116 A C 2.104 179.679 177.584 -0.015 0.000 1.199 116 A CA 1.821 53.851 52.037 -0.011 0.000 0.615 116 A CB -1.061 17.937 19.000 -0.003 0.000 0.838 116 A HN 0.830 nan 8.150 nan 0.000 0.444 117 A N -0.674 122.140 122.820 -0.011 0.000 2.139 117 A HA 0.005 4.325 4.320 0.000 0.000 0.221 117 A C 2.080 179.629 177.584 -0.058 0.000 1.159 117 A CA 1.900 53.932 52.037 -0.009 0.000 0.662 117 A CB -0.826 18.172 19.000 -0.004 0.000 0.796 117 A HN 0.455 nan 8.150 nan 0.000 0.463 118 V N -0.381 119.467 119.914 -0.111 0.000 2.346 118 V HA -0.205 3.915 4.120 0.000 0.000 0.244 118 V C 2.506 178.375 176.094 -0.375 0.000 1.037 118 V CA 1.818 63.954 62.300 -0.272 0.000 1.029 118 V CB -0.839 30.836 31.823 -0.246 0.000 0.663 118 V HN 0.531 nan 8.190 nan 0.000 0.454 119 R N 0.242 120.638 120.500 -0.173 0.000 2.083 119 R HA -0.144 4.196 4.340 0.000 0.000 0.237 119 R C 2.303 178.614 176.300 0.019 0.000 1.137 119 R CA 1.758 57.821 56.100 -0.063 0.000 0.951 119 R CB -0.592 29.709 30.300 0.003 0.000 0.851 119 R HN 0.380 nan 8.270 nan 0.000 0.434 120 I N 1.126 121.726 120.570 0.051 0.000 2.163 120 I HA -0.259 3.911 4.170 0.000 0.000 0.243 120 I C 2.656 178.859 176.117 0.142 0.000 1.085 120 I CA 1.532 62.926 61.300 0.158 0.000 1.347 120 I CB -1.732 36.392 38.000 0.207 0.000 1.044 120 I HN 0.146 nan 8.210 nan 0.000 0.408 121 A N 0.969 123.821 122.820 0.053 0.000 1.849 121 A HA -0.266 4.054 4.320 0.000 0.000 0.217 121 A C 2.264 179.965 177.584 0.194 0.000 1.202 121 A CA 2.179 54.262 52.037 0.077 0.000 0.629 121 A CB -1.488 17.514 19.000 0.004 0.000 0.834 121 A HN 0.569 nan 8.150 nan 0.000 0.447 122 H N -1.690 117.417 119.070 0.061 0.000 2.293 122 H HA -0.140 4.416 4.556 0.000 0.000 0.300 122 H C 2.252 177.618 175.328 0.062 0.000 1.082 122 H CA 1.255 57.335 56.048 0.053 0.000 1.308 122 H CB -0.027 29.762 29.762 0.045 0.000 1.375 122 H HN 0.589 nan 8.280 nan 0.000 0.495 123 E N 1.380 121.706 120.200 0.210 0.000 2.219 123 E HA -0.158 4.192 4.350 0.000 0.000 0.198 123 E C 2.008 178.691 176.600 0.139 0.000 0.998 123 E CA 0.743 57.237 56.400 0.156 0.000 0.818 123 E CB -0.273 29.521 29.700 0.157 0.000 0.741 123 E HN 0.417 nan 8.360 nan 0.000 0.477 124 L N -0.705 120.609 121.223 0.151 0.000 2.179 124 L HA -0.033 4.307 4.340 0.000 0.000 0.208 124 L C 2.358 179.279 176.870 0.086 0.000 1.096 124 L CA 0.901 55.812 54.840 0.118 0.000 0.779 124 L CB -0.152 41.995 42.059 0.148 0.000 0.922 124 L HN 0.262 nan 8.230 nan 0.000 0.443 125 M N -1.030 118.629 119.600 0.098 0.000 2.193 125 M HA -0.140 4.340 4.480 0.000 0.000 0.265 125 M C 1.604 177.928 176.300 0.041 0.000 1.071 125 M CA 1.312 56.651 55.300 0.065 0.000 1.140 125 M CB -0.451 32.187 32.600 0.064 0.000 1.369 125 M HN 0.110 nan 8.290 nan 0.000 0.423 126 D N 1.156 121.584 120.400 0.047 0.000 2.117 126 D HA -0.072 4.568 4.640 0.000 0.000 0.198 126 D C 2.076 178.393 176.300 0.028 0.000 0.982 126 D CA 1.616 55.635 54.000 0.030 0.000 0.828 126 D CB -0.386 40.436 40.800 0.037 0.000 0.967 126 D HN 0.303 nan 8.370 nan 0.000 0.464 127 A N 1.330 124.172 122.820 0.037 0.000 1.849 127 A HA -0.145 4.175 4.320 0.000 0.000 0.217 127 A C 2.356 179.946 177.584 0.009 0.000 1.202 127 A CA 2.855 54.908 52.037 0.027 0.000 0.629 127 A CB -1.172 17.845 19.000 0.029 0.000 0.834 127 A HN 0.243 nan 8.150 nan 0.000 0.447 128 A N -0.707 122.115 122.820 0.003 0.000 1.917 128 A HA -0.252 4.068 4.320 0.000 0.000 0.219 128 A C 2.050 179.635 177.584 0.002 0.000 1.182 128 A CA 2.145 54.179 52.037 -0.005 0.000 0.633 128 A CB -0.662 18.338 19.000 0.000 0.000 0.819 128 A HN 0.712 nan 8.150 nan 0.000 0.448 129 E N -1.442 118.763 120.200 0.007 0.000 2.077 129 E HA 0.072 4.422 4.350 0.000 0.000 0.193 129 E C 0.947 177.549 176.600 0.004 0.000 0.989 129 E CA 0.923 57.326 56.400 0.005 0.000 0.800 129 E CB -0.163 29.541 29.700 0.005 0.000 0.746 129 E HN 0.856 nan 8.360 nan 0.000 0.452 130 G N 0.678 109.481 108.800 0.006 0.000 2.468 130 G HA2 -0.166 3.794 3.960 0.000 0.000 0.143 130 G HA3 -0.166 3.794 3.960 0.000 0.000 0.143 130 G C 0.075 174.978 174.900 0.004 0.000 1.065 130 G CA 0.095 45.198 45.100 0.005 0.000 0.776 130 G HN 0.330 nan 8.290 nan 0.000 0.486 131 K N -1.082 119.323 120.400 0.008 0.000 2.744 131 K HA 0.395 4.715 4.320 0.000 0.000 0.165 131 K C 0.761 177.368 176.600 0.012 0.000 1.171 131 K CA -0.134 56.157 56.287 0.006 0.000 1.150 131 K CB 0.172 32.673 32.500 0.002 0.000 0.862 131 K HN 0.947 nan 8.250 nan 0.000 0.460 132 G N 0.155 108.968 108.800 0.022 0.000 2.572 132 G HA2 0.373 4.333 3.960 0.000 0.000 0.261 132 G HA3 0.373 4.333 3.960 0.000 0.000 0.261 132 G C 0.981 175.895 174.900 0.024 0.000 1.197 132 G CA -0.240 44.881 45.100 0.034 0.000 0.870 132 G HN 0.192 nan 8.290 nan 0.000 0.548 133 G N 0.076 108.894 108.800 0.030 0.000 2.485 133 G HA2 0.003 3.963 3.960 0.000 0.000 0.221 133 G HA3 0.003 3.963 3.960 0.000 0.000 0.221 133 G C 1.784 176.681 174.900 -0.005 0.000 1.115 133 G CA 1.775 46.881 45.100 0.010 0.000 0.751 133 G HN 0.906 nan 8.290 nan 0.000 0.567 134 A N 0.527 123.368 122.820 0.035 0.000 1.825 134 A HA 0.049 4.369 4.320 0.000 0.000 0.214 134 A C 2.575 180.160 177.584 0.002 0.000 1.206 134 A CA 1.977 54.048 52.037 0.056 0.000 0.609 134 A CB -0.953 18.133 19.000 0.143 0.000 0.851 134 A HN 0.392 nan 8.150 nan 0.000 0.445 135 V N 0.860 120.789 119.914 0.025 0.000 2.357 135 V HA -0.357 3.764 4.120 0.000 0.000 0.257 135 V C 2.480 178.545 176.094 -0.049 0.000 1.082 135 V CA 2.400 64.703 62.300 0.005 0.000 1.078 135 V CB -0.891 30.937 31.823 0.009 0.000 0.663 135 V HN 0.427 nan 8.190 nan 0.000 0.455 136 K N -0.151 120.210 120.400 -0.064 0.000 2.152 136 K HA -0.152 4.168 4.320 0.000 0.000 0.206 136 K C 2.189 178.690 176.600 -0.165 0.000 1.048 136 K CA 1.145 57.378 56.287 -0.090 0.000 0.933 136 K CB -0.298 32.159 32.500 -0.072 0.000 0.721 136 K HN 0.410 nan 8.250 nan 0.000 0.447 137 K N 1.216 121.456 120.400 -0.266 0.000 1.984 137 K HA -0.144 4.176 4.320 0.000 0.000 0.209 137 K C 2.084 178.385 176.600 -0.500 0.000 1.046 137 K CA 1.157 57.135 56.287 -0.516 0.000 0.934 137 K CB -0.249 31.687 32.500 -0.940 0.000 0.717 137 K HN 0.107 nan 8.250 nan 0.000 0.438 138 K N 1.430 121.600 120.400 -0.383 0.000 2.034 138 K HA -0.229 4.091 4.320 0.000 0.000 0.214 138 K C 1.775 178.321 176.600 -0.090 0.000 1.051 138 K CA 2.048 58.253 56.287 -0.137 0.000 0.931 138 K CB -0.109 32.423 32.500 0.054 0.000 0.715 138 K HN 0.181 nan 8.250 nan 0.000 0.446 139 E N 0.377 120.527 120.200 -0.083 0.000 2.070 139 E HA -0.251 4.099 4.350 0.000 0.000 0.197 139 E C 1.905 178.466 176.600 -0.065 0.000 1.004 139 E CA 1.818 58.185 56.400 -0.055 0.000 0.805 139 E CB -0.198 29.471 29.700 -0.050 0.000 0.744 139 E HN 0.482 nan 8.360 nan 0.000 0.451 140 D N 0.121 120.457 120.400 -0.106 0.000 2.078 140 D HA -0.144 4.496 4.640 0.000 0.000 0.193 140 D C 1.931 178.187 176.300 -0.074 0.000 0.990 140 D CA 1.200 55.143 54.000 -0.094 0.000 0.827 140 D CB 0.006 40.729 40.800 -0.129 0.000 0.975 140 D HN -0.059 nan 8.370 nan 0.000 0.451 141 V N 0.612 120.463 119.914 -0.106 0.000 2.527 141 V HA -0.230 3.890 4.120 0.000 0.000 0.255 141 V C 2.145 178.246 176.094 0.012 0.000 1.081 141 V CA 1.984 64.264 62.300 -0.034 0.000 1.092 141 V CB -0.545 31.279 31.823 0.002 0.000 0.673 141 V HN 0.321 nan 8.190 nan 0.000 0.470 142 E N -0.502 119.698 120.200 0.000 0.000 2.166 142 E HA -0.033 4.317 4.350 0.000 0.000 0.192 142 E C 2.439 179.043 176.600 0.008 0.000 0.967 142 E CA 0.176 56.585 56.400 0.015 0.000 0.840 142 E CB -0.084 29.625 29.700 0.016 0.000 0.795 142 E HN 0.548 nan 8.360 nan 0.000 0.470 143 R N 0.583 121.080 120.500 -0.005 0.000 2.117 143 R HA -0.138 4.202 4.340 0.000 0.000 0.243 143 R C 2.394 178.698 176.300 0.006 0.000 1.143 143 R CA 1.370 57.468 56.100 -0.004 0.000 0.968 143 R CB -0.237 30.056 30.300 -0.012 0.000 0.863 143 R HN 0.178 nan 8.270 nan 0.000 0.444 144 M N 0.848 120.454 119.600 0.010 0.000 2.082 144 M HA -0.103 4.377 4.480 0.000 0.000 0.258 144 M C 1.475 177.798 176.300 0.037 0.000 1.071 144 M CA 1.284 56.599 55.300 0.025 0.000 1.103 144 M CB -1.110 31.506 32.600 0.028 0.000 1.307 144 M HN 0.104 nan 8.290 nan 0.000 0.409 145 A N 0.116 122.958 122.820 0.037 0.000 2.386 145 A HA 0.218 4.538 4.320 0.000 0.000 0.246 145 A C 1.155 178.755 177.584 0.026 0.000 1.089 145 A CA 0.066 52.127 52.037 0.041 0.000 0.790 145 A CB 0.415 19.439 19.000 0.041 0.000 1.042 145 A HN 0.599 nan 8.150 nan 0.000 0.497 146 E N -1.668 118.544 120.200 0.020 0.000 4.308 146 E HA -0.352 3.998 4.350 0.000 0.000 0.178 146 E C 1.686 178.284 176.600 -0.002 0.000 1.202 146 E CA 2.474 58.876 56.400 0.004 0.000 2.440 146 E CB -2.026 27.675 29.700 0.002 0.000 1.767 146 E HN 1.290 nan 8.360 nan 0.000 0.455 147 A N 1.171 123.995 122.820 0.008 0.000 1.927 147 A HA -0.194 4.126 4.320 0.000 0.000 0.220 147 A C 1.405 178.995 177.584 0.010 0.000 1.185 147 A CA 2.072 54.114 52.037 0.008 0.000 0.639 147 A CB -0.417 18.596 19.000 0.021 0.000 0.820 147 A HN 0.363 nan 8.150 nan 0.000 0.451 148 N N -1.076 117.647 118.700 0.039 0.000 2.453 148 N HA 0.099 4.839 4.740 0.000 0.000 0.270 148 N C 0.891 176.414 175.510 0.021 0.000 1.195 148 N CA -0.062 53.031 53.050 0.071 0.000 0.902 148 N CB 0.366 38.961 38.487 0.179 0.000 1.186 148 N HN 0.542 nan 8.380 nan 0.000 0.510 149 R N 0.697 121.178 120.500 -0.032 0.000 2.316 149 R HA 0.053 4.393 4.340 0.000 0.000 0.202 149 R C 1.737 177.975 176.300 -0.103 0.000 1.029 149 R CA 0.519 56.596 56.100 -0.038 0.000 1.018 149 R CB 0.168 30.448 30.300 -0.034 0.000 0.888 149 R HN 0.181 nan 8.270 nan 0.000 0.471 150 A N 0.773 123.452 122.820 -0.234 0.000 1.829 150 A HA -0.197 4.123 4.320 0.000 0.000 0.216 150 A C 0.723 178.084 177.584 -0.371 0.000 1.207 150 A CA 1.159 52.942 52.037 -0.423 0.000 0.622 150 A CB -0.883 17.627 19.000 -0.816 0.000 0.846 150 A HN 0.477 nan 8.150 nan 0.000 0.447 151 Y N 0.195 120.391 120.300 -0.174 0.000 3.028 151 Y HA 0.449 4.999 4.550 -0.000 0.000 0.381 151 Y C 1.634 177.308 175.900 -0.376 0.000 1.139 151 Y CA -0.178 57.660 58.100 -0.436 0.000 2.013 151 Y CB -1.140 37.012 38.460 -0.513 0.000 2.146 151 Y HN 0.311 nan 8.280 nan 0.000 0.412 152 A N 0.514 123.286 122.820 -0.081 0.000 1.935 152 A HA -0.128 4.192 4.320 0.000 0.000 0.214 152 A C 1.966 179.550 177.584 0.000 0.000 1.178 152 A CA 0.783 52.822 52.037 0.003 0.000 0.640 152 A CB -0.696 18.331 19.000 0.046 0.000 0.825 152 A HN 0.761 nan 8.150 nan 0.000 0.447 153 H N -1.871 117.163 119.070 -0.059 0.000 2.566 153 H HA -0.089 4.467 4.556 0.000 0.000 0.285 153 H C 0.965 176.422 175.328 0.216 0.000 1.041 153 H CA 1.006 57.071 56.048 0.028 0.000 1.207 153 H CB -0.866 28.881 29.762 -0.025 0.000 1.353 153 H HN 0.752 nan 8.280 nan 0.000 0.604 154 Y N 1.286 121.440 120.300 -0.243 0.000 2.466 154 Y HA 0.135 4.685 4.550 -0.000 0.000 0.272 154 Y C 1.052 176.994 175.900 0.069 0.000 1.169 154 Y CA -0.713 57.332 58.100 -0.091 0.000 1.285 154 Y CB 0.424 38.813 38.460 -0.117 0.000 1.078 154 Y HN 0.016 nan 8.280 nan 0.000 0.523 155 R N 1.633 122.271 120.500 0.229 0.000 2.644 155 R HA -0.150 4.190 4.340 0.000 0.000 0.265 155 R C -0.314 176.160 176.300 0.290 0.000 0.985 155 R CA 0.850 57.080 56.100 0.217 0.000 1.097 155 R CB 0.175 30.552 30.300 0.129 0.000 0.931 155 R HN 0.403 nan 8.270 nan 0.000 0.419 156 W N 0.000 121.332 121.300 0.053 0.000 2.388 156 W HA 0.000 4.660 4.660 0.000 0.000 0.303 156 W CA 0.000 57.367 57.345 0.037 0.000 1.226 156 W CB 0.000 29.475 29.460 0.025 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535