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 3i8g_1_J 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 0.000 177.571 177.584 -0.021 0.000 1.274 2 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 2 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 3 R N -0.205 120.283 120.500 -0.021 0.000 2.119 3 R HA 0.045 4.385 4.340 -0.000 0.000 0.222 3 R C 1.993 178.279 176.300 -0.023 0.000 1.088 3 R CA 1.353 57.438 56.100 -0.024 0.000 0.984 3 R CB -0.042 30.244 30.300 -0.024 0.000 0.884 3 R HN 0.650 nan 8.270 nan 0.000 0.447 4 R N 0.430 120.918 120.500 -0.019 0.000 2.013 4 R HA 0.079 4.419 4.340 -0.000 0.000 0.201 4 R C 0.829 177.119 176.300 -0.017 0.000 1.312 4 R CA 0.321 56.411 56.100 -0.017 0.000 1.076 4 R CB -0.234 30.058 30.300 -0.014 0.000 0.817 4 R HN -0.097 nan 8.270 nan 0.000 0.494 5 R N 0.828 121.320 120.500 -0.014 0.000 2.783 5 R HA 0.123 4.463 4.340 -0.000 0.000 0.276 5 R C 0.539 176.830 176.300 -0.014 0.000 1.223 5 R CA 0.459 56.551 56.100 -0.013 0.000 1.173 5 R CB 0.270 30.564 30.300 -0.010 0.000 1.157 5 R HN 0.218 nan 8.270 nan 0.000 0.600 6 R N 0.517 121.009 120.500 -0.012 0.000 2.748 6 R HA 0.369 4.709 4.340 -0.000 0.000 0.395 6 R C -0.621 175.673 176.300 -0.010 0.000 1.128 6 R CA 0.064 56.157 56.100 -0.012 0.000 1.042 6 R CB 0.677 30.971 30.300 -0.011 0.000 1.392 6 R HN 0.686 nan 8.270 nan 0.000 0.582 7 A N 2.944 125.758 122.820 -0.010 0.000 1.633 7 A HA -0.212 4.108 4.320 -0.000 0.000 0.227 7 A C 0.883 178.463 177.584 -0.007 0.000 1.186 7 A CA 0.807 52.839 52.037 -0.009 0.000 0.751 7 A CB -0.758 18.236 19.000 -0.010 0.000 1.172 7 A HN 0.588 nan 8.150 nan 0.000 0.257 8 E N 0.974 121.170 120.200 -0.006 0.000 2.516 8 E HA 0.025 4.375 4.350 -0.000 0.000 0.270 8 E C -0.022 176.575 176.600 -0.004 0.000 1.130 8 E CA 0.387 56.785 56.400 -0.004 0.000 1.023 8 E CB 0.092 29.790 29.700 -0.003 0.000 1.004 8 E HN 0.785 nan 8.360 nan 0.000 0.463 9 V N 2.900 122.812 119.914 -0.003 0.000 2.364 9 V HA 0.033 4.153 4.120 -0.000 0.000 0.252 9 V C 1.329 177.421 176.094 -0.002 0.000 1.075 9 V CA -0.014 62.284 62.300 -0.003 0.000 1.033 9 V CB -0.861 30.962 31.823 -0.000 0.000 1.116 9 V HN 0.588 nan 8.190 nan 0.000 0.488 10 R N 3.782 124.279 120.500 -0.004 0.000 2.501 10 R HA -0.064 4.276 4.340 -0.000 0.000 0.319 10 R C 0.188 176.488 176.300 0.000 0.000 0.913 10 R CA 0.046 56.144 56.100 -0.003 0.000 1.104 10 R CB 0.167 30.463 30.300 -0.006 0.000 0.901 10 R HN 0.680 nan 8.270 nan 0.000 0.407 11 Q N 4.419 124.221 119.800 0.003 0.000 2.337 11 Q HA 0.205 4.545 4.340 -0.000 0.000 0.255 11 Q C -0.919 175.086 176.000 0.009 0.000 0.997 11 Q CA -0.363 55.445 55.803 0.007 0.000 0.925 11 Q CB 0.790 29.534 28.738 0.009 0.000 1.212 11 Q HN 0.456 nan 8.270 nan 0.000 0.436 12 L N 1.498 122.727 121.223 0.011 0.000 2.475 12 L HA 0.330 4.670 4.340 -0.000 0.000 0.253 12 L C 0.338 177.219 176.870 0.019 0.000 1.198 12 L CA -0.051 54.797 54.840 0.013 0.000 0.814 12 L CB 0.184 42.251 42.059 0.012 0.000 1.134 12 L HN 0.525 nan 8.230 nan 0.000 0.478 13 Q N 0.651 120.465 119.800 0.022 0.000 2.333 13 Q HA 0.397 4.737 4.340 -0.000 0.000 0.265 13 Q C -2.337 173.686 176.000 0.039 0.000 0.989 13 Q CA -1.881 53.939 55.803 0.028 0.000 0.842 13 Q CB 1.362 30.115 28.738 0.025 0.000 1.262 13 Q HN 0.352 nan 8.270 nan 0.000 0.451 14 P HA -0.217 nan 4.420 nan 0.000 0.269 14 P C -0.678 176.670 177.300 0.080 0.000 1.153 14 P CA 0.499 63.636 63.100 0.062 0.000 0.754 14 P CB 0.429 32.164 31.700 0.058 0.000 0.758 15 D N 1.481 121.949 120.400 0.112 0.000 2.364 15 D HA -0.023 4.617 4.640 -0.000 0.000 0.236 15 D C 0.260 176.651 176.300 0.152 0.000 1.221 15 D CA 0.339 54.441 54.000 0.169 0.000 0.891 15 D CB 0.349 41.304 40.800 0.259 0.000 1.190 15 D HN 0.224 nan 8.370 nan 0.000 0.449 16 L N 2.309 123.631 121.223 0.164 0.000 3.108 16 L HA 0.221 4.561 4.340 -0.000 0.000 0.251 16 L C 0.307 177.187 176.870 0.017 0.000 1.315 16 L CA -0.282 54.602 54.840 0.073 0.000 1.048 16 L CB 0.348 42.431 42.059 0.040 0.000 1.432 16 L HN 0.253 nan 8.230 nan 0.000 0.543 17 V N -2.361 117.594 119.914 0.069 0.000 3.103 17 V HA -0.021 4.099 4.120 -0.000 0.000 0.250 17 V C 0.249 176.210 176.094 -0.222 0.000 1.749 17 V CA 0.096 62.339 62.300 -0.095 0.000 1.013 17 V CB 0.451 32.197 31.823 -0.130 0.000 0.930 17 V HN 0.298 nan 8.190 nan 0.000 0.384 18 Y N 0.524 120.891 120.300 0.112 0.000 2.610 18 Y HA 0.541 5.091 4.550 -0.000 0.000 0.254 18 Y C 1.713 177.656 175.900 0.072 0.000 1.110 18 Y CA 0.040 58.192 58.100 0.088 0.000 1.238 18 Y CB 0.995 39.519 38.460 0.106 0.000 1.322 18 Y HN 0.226 nan 8.280 nan 0.000 0.547 19 G N 2.185 111.100 108.800 0.192 0.000 2.424 19 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.294 19 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.294 19 G C -0.536 174.442 174.900 0.129 0.000 0.939 19 G CA 1.225 46.401 45.100 0.128 0.000 1.143 19 G HN 0.424 nan 8.290 nan 0.000 0.507 20 D N -1.073 119.415 120.400 0.147 0.000 2.593 20 D HA 0.483 5.123 4.640 -0.000 0.000 0.251 20 D C 1.462 177.810 176.300 0.080 0.000 1.140 20 D CA -0.057 54.010 54.000 0.112 0.000 0.855 20 D CB 1.606 42.479 40.800 0.122 0.000 1.267 20 D HN 0.405 nan 8.370 nan 0.000 0.532 21 V N 3.028 122.983 119.914 0.068 0.000 2.252 21 V HA -0.219 3.901 4.120 -0.000 0.000 0.249 21 V C 2.314 178.439 176.094 0.053 0.000 1.056 21 V CA 1.529 63.860 62.300 0.052 0.000 1.022 21 V CB -1.227 30.623 31.823 0.046 0.000 0.641 21 V HN 0.615 nan 8.190 nan 0.000 0.445 22 L N 0.376 121.648 121.223 0.082 0.000 2.103 22 L HA -0.168 4.172 4.340 -0.000 0.000 0.215 22 L C 2.409 179.354 176.870 0.126 0.000 1.080 22 L CA 2.280 57.204 54.840 0.140 0.000 0.764 22 L CB -0.759 41.426 42.059 0.210 0.000 0.890 22 L HN 0.218 nan 8.230 nan 0.000 0.435 23 V N -0.231 119.667 119.914 -0.026 0.000 2.220 23 V HA -0.362 3.758 4.120 -0.000 0.000 0.246 23 V C 2.716 178.641 176.094 -0.281 0.000 1.049 23 V CA 2.516 64.618 62.300 -0.331 0.000 1.003 23 V CB -1.421 30.299 31.823 -0.171 0.000 0.634 23 V HN 0.789 nan 8.190 nan 0.000 0.444 24 T N -0.377 114.118 114.554 -0.098 0.000 2.653 24 T HA -0.316 4.034 4.350 -0.000 0.000 0.268 24 T C 1.912 176.568 174.700 -0.073 0.000 1.035 24 T CA 2.102 64.162 62.100 -0.066 0.000 1.154 24 T CB -0.872 67.998 68.868 0.003 0.000 0.862 24 T HN 0.571 nan 8.240 nan 0.000 0.441 25 A N 1.673 124.482 122.820 -0.019 0.000 1.870 25 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 25 A C 2.068 179.655 177.584 0.005 0.000 1.224 25 A CA 2.209 54.252 52.037 0.010 0.000 0.650 25 A CB -1.550 17.486 19.000 0.061 0.000 0.836 25 A HN 0.505 nan 8.150 nan 0.000 0.454 26 F N 0.222 120.082 119.950 -0.150 0.000 2.043 26 F HA -0.255 4.272 4.527 -0.000 0.000 0.297 26 F C 2.014 177.650 175.800 -0.272 0.000 1.118 26 F CA 2.073 59.956 58.000 -0.196 0.000 1.202 26 F CB -0.618 38.196 39.000 -0.309 0.000 0.965 26 F HN 0.192 nan 8.300 nan 0.000 0.482 27 I N 0.866 121.252 120.570 -0.306 0.000 2.145 27 I HA -0.410 3.760 4.170 -0.000 0.000 0.244 27 I C 2.209 178.208 176.117 -0.198 0.000 1.075 27 I CA 1.710 62.843 61.300 -0.278 0.000 1.332 27 I CB -1.101 36.792 38.000 -0.179 0.000 1.033 27 I HN 0.207 nan 8.210 nan 0.000 0.410 28 N N 0.806 119.423 118.700 -0.139 0.000 2.061 28 N HA -0.190 4.550 4.740 -0.000 0.000 0.193 28 N C 1.590 177.022 175.510 -0.130 0.000 1.030 28 N CA 1.269 54.258 53.050 -0.101 0.000 0.856 28 N CB -0.365 38.083 38.487 -0.066 0.000 1.023 28 N HN 0.438 nan 8.380 nan 0.000 0.424 29 K N 0.534 120.829 120.400 -0.176 0.000 2.525 29 K HA 0.094 4.414 4.320 -0.000 0.000 0.192 29 K C 1.222 177.666 176.600 -0.260 0.000 1.029 29 K CA 0.177 56.349 56.287 -0.192 0.000 1.029 29 K CB 0.350 32.740 32.500 -0.183 0.000 0.814 29 K HN 0.227 nan 8.250 nan 0.000 0.503 30 I N 0.081 120.470 120.570 -0.303 0.000 3.081 30 I HA 0.038 4.208 4.170 -0.000 0.000 0.274 30 I C 1.328 177.352 176.117 -0.155 0.000 1.178 30 I CA 0.183 61.310 61.300 -0.288 0.000 1.460 30 I CB -0.431 37.377 38.000 -0.321 0.000 1.137 30 I HN 0.167 nan 8.210 nan 0.000 0.443 31 M N 2.358 121.882 119.600 -0.127 0.000 2.249 31 M HA 0.101 4.581 4.480 -0.000 0.000 0.340 31 M C -0.258 176.006 176.300 -0.060 0.000 1.166 31 M CA 0.787 56.043 55.300 -0.074 0.000 1.115 31 M CB 0.637 33.201 32.600 -0.059 0.000 1.606 31 M HN 0.049 nan 8.290 nan 0.000 0.448 32 R N 2.693 123.169 120.500 -0.040 0.000 2.686 32 R HA 0.276 4.616 4.340 -0.000 0.000 0.283 32 R C -0.867 175.421 176.300 -0.021 0.000 0.978 32 R CA -0.723 55.358 56.100 -0.031 0.000 0.897 32 R CB 1.344 31.628 30.300 -0.027 0.000 1.192 32 R HN 0.887 nan 8.270 nan 0.000 0.457 33 D N 0.996 121.385 120.400 -0.018 0.000 2.983 33 D HA -0.177 4.463 4.640 -0.000 0.000 0.225 33 D C 0.703 176.997 176.300 -0.011 0.000 1.174 33 D CA 1.835 55.828 54.000 -0.012 0.000 0.831 33 D CB -1.074 39.720 40.800 -0.009 0.000 1.104 33 D HN 1.051 nan 8.370 nan 0.000 0.421 34 G N -0.313 108.478 108.800 -0.015 0.000 2.225 34 G HA2 -0.422 3.538 3.960 -0.000 0.000 0.267 34 G HA3 -0.422 3.538 3.960 -0.000 0.000 0.267 34 G C 0.204 175.100 174.900 -0.007 0.000 1.024 34 G CA 0.614 45.707 45.100 -0.012 0.000 0.784 34 G HN 0.482 nan 8.290 nan 0.000 0.507 35 K N 0.131 120.527 120.400 -0.007 0.000 2.265 35 K HA 0.302 4.622 4.320 -0.000 0.000 0.242 35 K C 1.534 178.137 176.600 0.004 0.000 1.137 35 K CA -0.059 56.228 56.287 0.000 0.000 1.082 35 K CB 0.757 33.258 32.500 0.001 0.000 1.731 35 K HN 0.359 nan 8.250 nan 0.000 0.392 36 K N 1.730 122.135 120.400 0.008 0.000 1.991 36 K HA -0.230 4.090 4.320 -0.000 0.000 0.212 36 K C 1.360 177.985 176.600 0.041 0.000 1.049 36 K CA 1.587 57.885 56.287 0.017 0.000 0.932 36 K CB 0.102 32.614 32.500 0.022 0.000 0.717 36 K HN 0.358 nan 8.250 nan 0.000 0.441 37 N N 0.941 119.669 118.700 0.046 0.000 2.060 37 N HA -0.217 4.523 4.740 -0.000 0.000 0.195 37 N C 1.797 177.347 175.510 0.068 0.000 1.028 37 N CA 1.310 54.398 53.050 0.063 0.000 0.861 37 N CB -0.381 38.134 38.487 0.045 0.000 1.029 37 N HN 0.140 nan 8.380 nan 0.000 0.428 38 L N 0.900 122.150 121.223 0.044 0.000 2.187 38 L HA -0.092 4.248 4.340 -0.000 0.000 0.213 38 L C 2.100 178.996 176.870 0.043 0.000 1.100 38 L CA 1.187 56.051 54.840 0.040 0.000 0.765 38 L CB -0.562 41.510 42.059 0.022 0.000 0.904 38 L HN 0.124 nan 8.230 nan 0.000 0.437 39 A N -1.429 121.413 122.820 0.037 0.000 1.862 39 A HA 0.125 4.445 4.320 -0.000 0.000 0.211 39 A C 2.412 180.032 177.584 0.059 0.000 1.220 39 A CA 1.020 53.069 52.037 0.019 0.000 0.616 39 A CB -1.000 17.988 19.000 -0.020 0.000 0.878 39 A HN 0.357 nan 8.150 nan 0.000 0.453 40 A N 0.270 123.151 122.820 0.102 0.000 1.883 40 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 40 A C 2.251 180.033 177.584 0.330 0.000 1.186 40 A CA 2.007 54.167 52.037 0.205 0.000 0.624 40 A CB -0.671 18.518 19.000 0.315 0.000 0.822 40 A HN 0.590 nan 8.150 nan 0.000 0.444 41 R N 0.077 120.744 120.500 0.278 0.000 2.136 41 R HA -0.228 4.112 4.340 -0.000 0.000 0.242 41 R C 1.967 178.409 176.300 0.237 0.000 1.131 41 R CA 2.412 58.670 56.100 0.262 0.000 0.937 41 R CB -0.694 29.690 30.300 0.139 0.000 0.863 41 R HN 0.529 nan 8.270 nan 0.000 0.435 42 I N 0.348 121.010 120.570 0.153 0.000 2.087 42 I HA -0.349 3.821 4.170 -0.000 0.000 0.240 42 I C 2.434 178.637 176.117 0.144 0.000 1.054 42 I CA 1.807 63.179 61.300 0.120 0.000 1.311 42 I CB -0.675 37.376 38.000 0.085 0.000 1.024 42 I HN 0.222 nan 8.210 nan 0.000 0.402 43 F N 1.689 121.601 119.950 -0.062 0.000 2.039 43 F HA -0.356 4.171 4.527 -0.000 0.000 0.296 43 F C 2.495 178.178 175.800 -0.195 0.000 1.119 43 F CA 1.844 59.737 58.000 -0.178 0.000 1.211 43 F CB -1.184 37.558 39.000 -0.431 0.000 0.956 43 F HN 0.042 nan 8.300 nan 0.000 0.496 44 Y N -0.237 119.992 120.300 -0.118 0.000 2.181 44 Y HA -0.197 4.353 4.550 -0.000 0.000 0.288 44 Y C 2.516 178.349 175.900 -0.111 0.000 1.146 44 Y CA 1.298 59.272 58.100 -0.210 0.000 1.164 44 Y CB -1.225 37.221 38.460 -0.022 0.000 0.982 44 Y HN 0.102 nan 8.280 nan 0.000 0.515 45 D N 0.339 120.826 120.400 0.144 0.000 2.239 45 D HA -0.210 4.430 4.640 -0.000 0.000 0.202 45 D C 1.998 178.311 176.300 0.021 0.000 0.993 45 D CA 1.375 55.422 54.000 0.080 0.000 0.874 45 D CB -0.119 40.731 40.800 0.083 0.000 0.922 45 D HN 0.389 nan 8.370 nan 0.000 0.464 46 A N -0.857 121.952 122.820 -0.018 0.000 1.956 46 A HA -0.009 4.311 4.320 -0.000 0.000 0.212 46 A C 2.598 180.128 177.584 -0.091 0.000 1.188 46 A CA 0.672 52.685 52.037 -0.039 0.000 0.675 46 A CB -0.657 18.347 19.000 0.007 0.000 0.845 46 A HN 0.396 nan 8.150 nan 0.000 0.455 47 C N 0.424 119.595 119.300 -0.215 0.000 2.403 47 C HA -0.117 4.343 4.460 -0.000 0.000 0.277 47 C C 2.607 177.563 174.990 -0.055 0.000 1.248 47 C CA 1.359 60.243 59.018 -0.224 0.000 1.762 47 C CB -0.724 26.839 27.740 -0.294 0.000 2.014 47 C HN 0.467 nan 8.230 nan 0.000 0.486 48 K N 0.571 120.963 120.400 -0.013 0.000 2.155 48 K HA 0.062 4.382 4.320 -0.000 0.000 0.203 48 K C 1.751 178.359 176.600 0.014 0.000 1.052 48 K CA 0.882 57.177 56.287 0.014 0.000 0.948 48 K CB -0.489 32.025 32.500 0.023 0.000 0.728 48 K HN 0.430 nan 8.250 nan 0.000 0.448 49 I N 1.504 122.078 120.570 0.008 0.000 2.454 49 I HA -0.229 3.941 4.170 -0.000 0.000 0.254 49 I C 2.069 178.211 176.117 0.041 0.000 1.156 49 I CA 0.884 62.199 61.300 0.025 0.000 1.433 49 I CB -0.682 37.323 38.000 0.009 0.000 1.082 49 I HN -0.006 nan 8.210 nan 0.000 0.432 50 I N 0.478 121.062 120.570 0.023 0.000 2.110 50 I HA -0.224 3.946 4.170 -0.000 0.000 0.236 50 I C 2.390 178.525 176.117 0.031 0.000 1.068 50 I CA 1.199 62.516 61.300 0.030 0.000 1.333 50 I CB -1.501 36.504 38.000 0.008 0.000 1.054 50 I HN 0.279 nan 8.210 nan 0.000 0.402 51 Q N 0.697 120.512 119.800 0.026 0.000 2.458 51 Q HA -0.208 4.132 4.340 -0.000 0.000 0.215 51 Q C 1.783 177.798 176.000 0.026 0.000 0.989 51 Q CA 1.067 56.886 55.803 0.027 0.000 0.895 51 Q CB -0.034 28.720 28.738 0.026 0.000 0.934 51 Q HN 0.591 nan 8.270 nan 0.000 0.475 52 E N -0.126 120.092 120.200 0.030 0.000 2.110 52 E HA 0.032 4.382 4.350 -0.000 0.000 0.193 52 E C 1.180 177.801 176.600 0.035 0.000 0.950 52 E CA 0.331 56.751 56.400 0.032 0.000 0.840 52 E CB 0.127 29.849 29.700 0.037 0.000 0.809 52 E HN 0.095 nan 8.360 nan 0.000 0.465 53 K N 1.204 121.633 120.400 0.048 0.000 2.504 53 K HA 0.097 4.417 4.320 -0.000 0.000 0.199 53 K C 0.279 176.898 176.600 0.033 0.000 1.028 53 K CA 0.146 56.460 56.287 0.046 0.000 1.164 53 K CB 0.354 32.900 32.500 0.077 0.000 0.877 53 K HN 0.100 nan 8.250 nan 0.000 0.508 54 T N -2.959 111.612 114.554 0.029 0.000 3.168 54 T HA 0.220 4.570 4.350 -0.000 0.000 0.373 54 T C -0.343 174.370 174.700 0.022 0.000 1.681 54 T CA -0.526 61.588 62.100 0.023 0.000 1.135 54 T CB 1.026 69.910 68.868 0.026 0.000 1.477 54 T HN 0.094 nan 8.240 nan 0.000 0.480 55 G N 2.900 111.711 108.800 0.018 0.000 3.452 55 G HA2 0.435 4.395 3.960 -0.000 0.000 0.258 55 G HA3 0.435 4.395 3.960 -0.000 0.000 0.258 55 G C -0.019 174.893 174.900 0.021 0.000 1.305 55 G CA -0.009 45.101 45.100 0.018 0.000 1.514 55 G HN 0.560 nan 8.290 nan 0.000 0.593 56 Q N 0.057 119.871 119.800 0.024 0.000 2.451 56 Q HA 0.300 4.640 4.340 -0.000 0.000 0.281 56 Q C -0.899 175.123 176.000 0.036 0.000 1.099 56 Q CA -0.697 55.123 55.803 0.029 0.000 0.806 56 Q CB 2.191 30.945 28.738 0.026 0.000 1.419 56 Q HN 0.409 nan 8.270 nan 0.000 0.427 57 E N 2.454 122.681 120.200 0.046 0.000 2.316 57 E HA 0.115 4.465 4.350 -0.000 0.000 0.275 57 E C -1.634 174.999 176.600 0.056 0.000 1.029 57 E CA -1.375 55.065 56.400 0.067 0.000 0.871 57 E CB 0.379 30.133 29.700 0.089 0.000 1.022 57 E HN 0.206 nan 8.360 nan 0.000 0.418 58 P HA -0.235 nan 4.420 nan 0.000 0.215 58 P C 1.264 178.512 177.300 -0.087 0.000 1.157 58 P CA 0.833 63.898 63.100 -0.057 0.000 0.874 58 P CB 0.219 31.827 31.700 -0.153 0.000 0.790 59 L N -0.787 120.375 121.223 -0.102 0.000 2.551 59 L HA -0.095 4.245 4.340 -0.000 0.000 0.230 59 L C 1.966 178.879 176.870 0.072 0.000 1.163 59 L CA 1.750 56.532 54.840 -0.096 0.000 0.826 59 L CB -0.934 41.189 42.059 0.107 0.000 0.943 59 L HN -0.117 nan 8.230 nan 0.000 0.452 60 K N -2.498 117.945 120.400 0.072 0.000 2.350 60 K HA 0.143 4.463 4.320 -0.000 0.000 0.196 60 K C 1.814 178.447 176.600 0.055 0.000 1.084 60 K CA 0.687 57.016 56.287 0.070 0.000 0.967 60 K CB 0.336 32.870 32.500 0.057 0.000 0.950 60 K HN 0.150 nan 8.250 nan 0.000 0.512 61 V N 1.572 121.517 119.914 0.052 0.000 2.295 61 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 61 V C 1.995 178.110 176.094 0.034 0.000 1.049 61 V CA 1.699 64.020 62.300 0.035 0.000 1.024 61 V CB -0.509 31.334 31.823 0.035 0.000 0.648 61 V HN 0.204 nan 8.190 nan 0.000 0.447 62 F N 1.847 121.737 119.950 -0.101 0.000 2.154 62 F HA -0.280 4.247 4.527 -0.000 0.000 0.301 62 F C 2.353 178.082 175.800 -0.118 0.000 1.087 62 F CA 2.311 60.224 58.000 -0.146 0.000 1.274 62 F CB -0.282 38.628 39.000 -0.150 0.000 1.009 62 F HN 0.111 nan 8.300 nan 0.000 0.485 63 K N 0.464 120.857 120.400 -0.010 0.000 1.978 63 K HA -0.242 4.078 4.320 -0.000 0.000 0.214 63 K C 2.060 178.581 176.600 -0.131 0.000 1.049 63 K CA 2.081 58.327 56.287 -0.069 0.000 0.939 63 K CB -0.902 31.609 32.500 0.018 0.000 0.721 63 K HN 0.190 nan 8.250 nan 0.000 0.441 64 Q N 0.026 119.778 119.800 -0.079 0.000 2.079 64 Q HA 0.119 4.459 4.340 -0.000 0.000 0.200 64 Q C 2.082 178.020 176.000 -0.104 0.000 0.974 64 Q CA 2.008 57.769 55.803 -0.070 0.000 0.840 64 Q CB -0.827 27.890 28.738 -0.035 0.000 0.898 64 Q HN 0.469 nan 8.270 nan 0.000 0.430 65 A N -0.441 122.301 122.820 -0.129 0.000 1.971 65 A HA -0.227 4.093 4.320 -0.000 0.000 0.222 65 A C 2.243 179.710 177.584 -0.194 0.000 1.182 65 A CA 2.088 54.039 52.037 -0.144 0.000 0.649 65 A CB -0.824 18.075 19.000 -0.169 0.000 0.818 65 A HN 0.252 nan 8.150 nan 0.000 0.458 66 V N -0.878 118.842 119.914 -0.322 0.000 2.331 66 V HA -0.130 3.990 4.120 -0.000 0.000 0.242 66 V C 2.482 178.490 176.094 -0.143 0.000 1.034 66 V CA 2.008 64.128 62.300 -0.300 0.000 1.027 66 V CB -0.661 30.864 31.823 -0.497 0.000 0.667 66 V HN 0.640 nan 8.190 nan 0.000 0.457 67 E N 1.320 121.445 120.200 -0.125 0.000 2.097 67 E HA -0.211 4.139 4.350 -0.000 0.000 0.196 67 E C 1.748 178.330 176.600 -0.031 0.000 1.000 67 E CA 1.452 57.815 56.400 -0.062 0.000 0.804 67 E CB -0.320 29.349 29.700 -0.051 0.000 0.740 67 E HN 0.553 nan 8.360 nan 0.000 0.454 68 N N -0.476 118.203 118.700 -0.035 0.000 2.515 68 N HA -0.035 4.705 4.740 -0.000 0.000 0.191 68 N C -0.008 175.505 175.510 0.005 0.000 1.182 68 N CA 0.399 53.440 53.050 -0.015 0.000 0.879 68 N CB 0.885 39.360 38.487 -0.021 0.000 0.984 68 N HN 0.068 nan 8.380 nan 0.000 0.453 69 V N -0.244 119.685 119.914 0.025 0.000 3.252 69 V HA 0.132 4.252 4.120 -0.000 0.000 0.320 69 V C 0.263 176.463 176.094 0.176 0.000 1.459 69 V CA -0.119 62.238 62.300 0.095 0.000 1.095 69 V CB 0.293 32.187 31.823 0.118 0.000 0.997 69 V HN 0.002 nan 8.190 nan 0.000 0.469 70 K N 3.823 124.284 120.400 0.103 0.000 2.266 70 K HA 0.297 4.617 4.320 -0.000 0.000 0.274 70 K C -2.532 174.142 176.600 0.124 0.000 1.090 70 K CA -1.714 54.641 56.287 0.113 0.000 0.925 70 K CB 1.068 33.593 32.500 0.041 0.000 1.225 70 K HN 0.147 nan 8.250 nan 0.000 0.458 71 P HA -0.037 nan 4.420 nan 0.000 0.260 71 P C 0.205 177.563 177.300 0.097 0.000 1.207 71 P CA 0.029 63.225 63.100 0.161 0.000 0.780 71 P CB 1.067 32.935 31.700 0.280 0.000 0.789 72 R N 4.406 124.940 120.500 0.056 0.000 2.103 72 R HA -0.012 4.328 4.340 -0.000 0.000 0.242 72 R C 0.866 177.187 176.300 0.034 0.000 1.142 72 R CA 1.760 57.881 56.100 0.035 0.000 0.960 72 R CB -0.153 30.159 30.300 0.019 0.000 0.858 72 R HN 0.525 nan 8.270 nan 0.000 0.439 73 M N -0.148 119.473 119.600 0.036 0.000 2.371 73 M HA 0.221 4.701 4.480 -0.000 0.000 0.287 73 M C -1.178 175.146 176.300 0.041 0.000 1.149 73 M CA -0.744 54.573 55.300 0.027 0.000 0.929 73 M CB 2.950 35.552 32.600 0.002 0.000 1.683 73 M HN 0.132 nan 8.290 nan 0.000 0.470 74 E N 1.335 121.562 120.200 0.046 0.000 2.370 74 E HA 0.753 5.103 4.350 -0.000 0.000 0.259 74 E C -1.013 175.607 176.600 0.033 0.000 0.947 74 E CA -1.059 55.378 56.400 0.061 0.000 0.809 74 E CB 1.980 31.742 29.700 0.105 0.000 1.300 74 E HN 0.450 nan 8.360 nan 0.000 0.419 75 V N -0.694 119.247 119.914 0.046 0.000 2.350 75 V HA 0.555 4.675 4.120 -0.000 0.000 0.276 75 V C -0.361 175.761 176.094 0.047 0.000 1.028 75 V CA -0.870 61.452 62.300 0.035 0.000 0.860 75 V CB 0.566 32.421 31.823 0.053 0.000 0.990 75 V HN 0.567 nan 8.190 nan 0.000 0.453 76 R N 3.113 123.628 120.500 0.026 0.000 2.486 76 R HA 0.596 4.936 4.340 -0.000 0.000 0.286 76 R C 0.225 176.576 176.300 0.086 0.000 0.999 76 R CA -0.407 55.737 56.100 0.074 0.000 0.993 76 R CB 1.897 32.265 30.300 0.114 0.000 1.084 76 R HN 0.826 nan 8.270 nan 0.000 0.487 77 S N 0.879 116.646 115.700 0.112 0.000 2.601 77 S HA 0.389 4.859 4.470 -0.000 0.000 0.271 77 S C -0.434 174.265 174.600 0.164 0.000 1.305 77 S CA -0.395 57.866 58.200 0.102 0.000 1.022 77 S CB 0.669 63.911 63.200 0.070 0.000 0.940 77 S HN 0.511 nan 8.310 nan 0.000 0.525 78 R N 1.879 122.463 120.500 0.141 0.000 2.626 78 R HA 0.458 4.798 4.340 -0.000 0.000 0.274 78 R C -1.788 174.562 176.300 0.082 0.000 1.031 78 R CA -0.439 55.775 56.100 0.190 0.000 0.898 78 R CB 0.937 31.416 30.300 0.299 0.000 1.222 78 R HN 0.676 nan 8.270 nan 0.000 0.455 79 R N 2.970 123.495 120.500 0.042 0.000 2.363 79 R HA 0.440 4.779 4.340 -0.000 0.000 0.297 79 R C -1.286 174.991 176.300 -0.039 0.000 1.208 79 R CA -0.719 55.362 56.100 -0.032 0.000 1.121 79 R CB 1.945 32.219 30.300 -0.043 0.000 1.124 79 R HN 0.341 nan 8.270 nan 0.000 0.561 80 V N 2.072 121.960 119.914 -0.043 0.000 2.417 80 V HA 0.553 4.673 4.120 -0.000 0.000 0.291 80 V C 0.733 176.794 176.094 -0.056 0.000 1.024 80 V CA 0.269 62.523 62.300 -0.076 0.000 0.861 80 V CB 1.431 33.134 31.823 -0.199 0.000 0.985 80 V HN 0.951 nan 8.190 nan 0.000 0.436 81 G N 4.653 113.423 108.800 -0.050 0.000 2.305 81 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.287 81 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.287 81 G C 1.082 175.958 174.900 -0.040 0.000 1.036 81 G CA 0.482 45.566 45.100 -0.028 0.000 0.887 81 G HN 2.554 nan 8.290 nan 0.000 0.505 82 G N -2.029 106.734 108.800 -0.060 0.000 2.333 82 G HA2 0.349 4.309 3.960 -0.000 0.000 0.296 82 G HA3 0.349 4.309 3.960 -0.000 0.000 0.296 82 G C 0.356 175.178 174.900 -0.130 0.000 1.059 82 G CA 1.064 46.118 45.100 -0.076 0.000 1.050 82 G HN 2.406 nan 8.290 nan 0.000 0.508 83 A N -0.121 122.575 122.820 -0.205 0.000 2.398 83 A HA 0.746 5.066 4.320 -0.000 0.000 0.301 83 A C 0.019 177.320 177.584 -0.471 0.000 1.041 83 A CA -0.508 51.262 52.037 -0.445 0.000 0.711 83 A CB 1.082 19.643 19.000 -0.730 0.000 1.240 83 A HN 0.422 nan 8.150 nan 0.000 0.420 84 N N 1.769 120.208 118.700 -0.434 0.000 3.324 84 N HA 0.273 5.013 4.740 -0.000 0.000 0.302 84 N C -1.095 174.258 175.510 -0.262 0.000 1.360 84 N CA -0.051 52.845 53.050 -0.257 0.000 1.190 84 N CB 0.027 38.432 38.487 -0.137 0.000 1.462 84 N HN 0.691 nan 8.380 nan 0.000 0.532 85 Y N 0.394 120.606 120.300 -0.147 0.000 2.397 85 Y HA 0.004 4.554 4.550 -0.000 0.000 0.335 85 Y C 1.105 176.885 175.900 -0.201 0.000 1.213 85 Y CA -0.305 57.580 58.100 -0.360 0.000 1.391 85 Y CB 0.704 38.909 38.460 -0.424 0.000 1.293 85 Y HN 0.235 nan 8.280 nan 0.000 0.557 86 Q N 2.113 121.906 119.800 -0.011 0.000 2.640 86 Q HA 0.228 4.568 4.340 -0.000 0.000 0.389 86 Q C -0.681 175.369 176.000 0.083 0.000 1.012 86 Q CA -0.479 55.369 55.803 0.074 0.000 1.060 86 Q CB 0.262 29.072 28.738 0.120 0.000 1.332 86 Q HN 0.441 nan 8.270 nan 0.000 0.418 87 V N 3.324 123.257 119.914 0.031 0.000 2.832 87 V HA -0.074 4.046 4.120 -0.000 0.000 0.299 87 V C -1.670 174.385 176.094 -0.065 0.000 1.201 87 V CA -0.418 61.869 62.300 -0.022 0.000 1.325 87 V CB -0.318 31.419 31.823 -0.144 0.000 0.871 87 V HN 0.417 nan 8.190 nan 0.000 0.509 88 P HA 0.339 nan 4.420 nan 0.000 0.287 88 P C -0.837 176.369 177.300 -0.157 0.000 1.281 88 P CA -0.359 62.699 63.100 -0.070 0.000 0.781 88 P CB 1.225 32.901 31.700 -0.039 0.000 0.903 89 M N 1.767 121.288 119.600 -0.131 0.000 2.662 89 M HA 0.365 4.845 4.480 -0.000 0.000 0.310 89 M C 0.482 176.741 176.300 -0.069 0.000 1.204 89 M CA -1.077 54.124 55.300 -0.164 0.000 0.891 89 M CB 1.741 34.235 32.600 -0.176 0.000 1.732 89 M HN 0.323 nan 8.290 nan 0.000 0.467 90 E N 0.591 120.755 120.200 -0.060 0.000 2.349 90 E HA 0.491 4.841 4.350 -0.000 0.000 0.265 90 E C -0.841 175.769 176.600 0.016 0.000 1.064 90 E CA -0.707 55.686 56.400 -0.013 0.000 0.886 90 E CB 1.107 30.803 29.700 -0.006 0.000 1.036 90 E HN 0.303 nan 8.360 nan 0.000 0.413 91 V N 1.782 121.712 119.914 0.027 0.000 2.435 91 V HA 0.133 4.253 4.120 -0.000 0.000 0.290 91 V C 0.111 176.224 176.094 0.031 0.000 1.030 91 V CA -0.784 61.537 62.300 0.036 0.000 0.881 91 V CB 1.686 33.534 31.823 0.042 0.000 0.983 91 V HN 0.605 nan 8.190 nan 0.000 0.445 92 S N 7.030 122.750 115.700 0.032 0.000 2.533 92 S HA 0.139 4.609 4.470 -0.000 0.000 0.282 92 S C -0.969 173.638 174.600 0.012 0.000 1.304 92 S CA -0.637 57.579 58.200 0.026 0.000 1.063 92 S CB 1.138 64.354 63.200 0.027 0.000 0.881 92 S HN 0.748 nan 8.310 nan 0.000 0.493 93 P HA -0.222 nan 4.420 nan 0.000 0.216 93 P C 1.071 178.366 177.300 -0.007 0.000 1.154 93 P CA 1.343 64.445 63.100 0.003 0.000 0.865 93 P CB 0.110 31.813 31.700 0.006 0.000 0.789 94 R N -0.144 120.354 120.500 -0.004 0.000 2.103 94 R HA -0.155 4.185 4.340 -0.000 0.000 0.242 94 R C 2.760 179.044 176.300 -0.027 0.000 1.142 94 R CA 1.661 57.754 56.100 -0.011 0.000 0.960 94 R CB -0.783 29.514 30.300 -0.004 0.000 0.858 94 R HN 0.224 nan 8.270 nan 0.000 0.439 95 R N 1.237 121.722 120.500 -0.026 0.000 2.090 95 R HA -0.093 4.247 4.340 -0.000 0.000 0.228 95 R C 2.183 178.435 176.300 -0.079 0.000 1.110 95 R CA 1.193 57.264 56.100 -0.049 0.000 0.973 95 R CB 0.063 30.347 30.300 -0.027 0.000 0.869 95 R HN 0.319 nan 8.270 nan 0.000 0.440 96 Q N 0.117 119.889 119.800 -0.047 0.000 2.181 96 Q HA -0.269 4.071 4.340 -0.000 0.000 0.205 96 Q C 1.962 177.918 176.000 -0.074 0.000 0.980 96 Q CA 1.764 57.540 55.803 -0.045 0.000 0.862 96 Q CB -0.062 28.673 28.738 -0.005 0.000 0.905 96 Q HN 0.325 nan 8.270 nan 0.000 0.429 97 Q N 0.821 120.584 119.800 -0.062 0.000 1.895 97 Q HA -0.189 4.151 4.340 -0.000 0.000 0.217 97 Q C 2.076 178.021 176.000 -0.091 0.000 1.003 97 Q CA 2.560 58.328 55.803 -0.058 0.000 0.871 97 Q CB -0.418 28.299 28.738 -0.036 0.000 0.941 97 Q HN 0.229 nan 8.270 nan 0.000 0.421 98 S N 0.458 116.094 115.700 -0.106 0.000 2.365 98 S HA -0.188 4.282 4.470 -0.000 0.000 0.225 98 S C 1.971 176.415 174.600 -0.259 0.000 1.039 98 S CA 1.555 59.670 58.200 -0.141 0.000 1.033 98 S CB -0.608 62.515 63.200 -0.128 0.000 0.887 98 S HN 0.385 nan 8.310 nan 0.000 0.447 99 L N 1.141 122.140 121.223 -0.373 0.000 1.989 99 L HA -0.213 4.127 4.340 -0.000 0.000 0.211 99 L C 2.887 179.302 176.870 -0.759 0.000 1.071 99 L CA 1.372 55.739 54.840 -0.789 0.000 0.749 99 L CB -0.874 40.684 42.059 -0.837 0.000 0.890 99 L HN 0.364 nan 8.230 nan 0.000 0.431 100 A N 0.287 122.924 122.820 -0.305 0.000 1.851 100 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 100 A C 2.233 179.820 177.584 0.006 0.000 1.195 100 A CA 1.743 53.765 52.037 -0.025 0.000 0.622 100 A CB -0.951 18.040 19.000 -0.016 0.000 0.831 100 A HN 0.334 nan 8.150 nan 0.000 0.444 101 L N -1.042 120.166 121.223 -0.024 0.000 1.990 101 L HA -0.270 4.070 4.340 -0.000 0.000 0.213 101 L C 2.837 179.743 176.870 0.059 0.000 1.072 101 L CA 2.154 57.050 54.840 0.094 0.000 0.755 101 L CB -0.574 41.537 42.059 0.086 0.000 0.889 101 L HN 0.486 nan 8.230 nan 0.000 0.432 102 R N -0.548 119.894 120.500 -0.097 0.000 2.094 102 R HA -0.234 4.106 4.340 -0.000 0.000 0.239 102 R C 2.308 178.614 176.300 0.011 0.000 1.137 102 R CA 2.170 58.195 56.100 -0.125 0.000 0.943 102 R CB -0.337 29.798 30.300 -0.276 0.000 0.850 102 R HN 0.360 nan 8.270 nan 0.000 0.433 103 W N 0.785 122.099 121.300 0.024 0.000 2.335 103 W HA -0.203 4.457 4.660 -0.000 0.000 0.311 103 W C 2.101 178.647 176.519 0.045 0.000 1.213 103 W CA 0.482 57.842 57.345 0.024 0.000 1.274 103 W CB -0.972 28.498 29.460 0.017 0.000 1.148 103 W HN 0.188 nan 8.180 nan 0.000 0.498 104 L N -0.085 121.321 121.223 0.306 0.000 1.978 104 L HA -0.252 4.088 4.340 -0.000 0.000 0.218 104 L C 2.308 179.314 176.870 0.227 0.000 1.075 104 L CA 1.855 56.864 54.840 0.282 0.000 0.767 104 L CB -1.897 40.404 42.059 0.402 0.000 0.890 104 L HN -0.112 nan 8.230 nan 0.000 0.434 105 V N -0.497 119.494 119.914 0.127 0.000 2.255 105 V HA -0.333 3.787 4.120 -0.000 0.000 0.247 105 V C 2.576 178.687 176.094 0.028 0.000 1.051 105 V CA 1.758 64.040 62.300 -0.029 0.000 1.018 105 V CB -0.783 30.929 31.823 -0.185 0.000 0.641 105 V HN 0.495 nan 8.190 nan 0.000 0.445 106 Q N 0.013 119.852 119.800 0.066 0.000 2.020 106 Q HA -0.182 4.158 4.340 -0.000 0.000 0.202 106 Q C 2.474 178.525 176.000 0.086 0.000 0.982 106 Q CA 1.878 57.728 55.803 0.079 0.000 0.838 106 Q CB -0.529 28.285 28.738 0.127 0.000 0.899 106 Q HN 0.662 nan 8.270 nan 0.000 0.423 107 A N 1.082 123.971 122.820 0.115 0.000 1.986 107 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 107 A C 2.230 179.862 177.584 0.079 0.000 1.171 107 A CA 1.714 53.803 52.037 0.087 0.000 0.640 107 A CB -0.845 18.211 19.000 0.093 0.000 0.811 107 A HN 0.433 nan 8.150 nan 0.000 0.451 108 A N 0.601 123.477 122.820 0.093 0.000 1.828 108 A HA -0.220 4.100 4.320 -0.000 0.000 0.215 108 A C 1.850 179.469 177.584 0.058 0.000 1.203 108 A CA 1.596 53.686 52.037 0.087 0.000 0.614 108 A CB -0.816 18.244 19.000 0.101 0.000 0.844 108 A HN 0.567 nan 8.150 nan 0.000 0.445 109 N N -0.070 118.654 118.700 0.040 0.000 2.417 109 N HA -0.170 4.570 4.740 -0.000 0.000 0.187 109 N C 1.734 177.262 175.510 0.030 0.000 1.027 109 N CA 1.174 54.240 53.050 0.027 0.000 0.891 109 N CB -0.247 38.248 38.487 0.014 0.000 0.956 109 N HN 0.537 nan 8.380 nan 0.000 0.442 110 Q N 0.988 120.810 119.800 0.037 0.000 1.990 110 Q HA 0.005 4.345 4.340 -0.000 0.000 0.200 110 Q C 0.524 176.545 176.000 0.034 0.000 0.980 110 Q CA 0.703 56.526 55.803 0.033 0.000 0.832 110 Q CB -0.209 28.550 28.738 0.034 0.000 0.897 110 Q HN 0.441 nan 8.270 nan 0.000 0.427 111 R N 1.669 122.195 120.500 0.043 0.000 2.651 111 R HA -0.117 4.223 4.340 -0.000 0.000 0.269 111 R C -1.578 174.749 176.300 0.045 0.000 0.979 111 R CA 0.066 56.196 56.100 0.050 0.000 1.096 111 R CB -0.537 29.805 30.300 0.071 0.000 0.927 111 R HN 0.201 nan 8.270 nan 0.000 0.430 112 P HA 0.002 nan 4.420 nan 0.000 0.253 112 P C -0.701 176.629 177.300 0.049 0.000 1.260 112 P CA 0.414 63.538 63.100 0.041 0.000 0.800 112 P CB 0.349 32.071 31.700 0.037 0.000 1.162 113 E N 1.005 121.241 120.200 0.061 0.000 2.384 113 E HA 0.047 4.397 4.350 -0.000 0.000 0.266 113 E C 1.309 177.929 176.600 0.033 0.000 1.012 113 E CA -0.148 56.288 56.400 0.059 0.000 0.901 113 E CB 0.948 30.680 29.700 0.053 0.000 0.967 113 E HN 0.107 nan 8.360 nan 0.000 0.435 114 R N 2.449 122.967 120.500 0.029 0.000 2.092 114 R HA -0.045 4.295 4.340 -0.000 0.000 0.226 114 R C 0.684 176.992 176.300 0.012 0.000 1.140 114 R CA 1.105 57.218 56.100 0.020 0.000 0.910 114 R CB -0.465 29.847 30.300 0.021 0.000 0.822 114 R HN 0.441 nan 8.270 nan 0.000 0.433 115 R N 1.212 121.716 120.500 0.006 0.000 2.401 115 R HA 0.220 4.560 4.340 -0.000 0.000 0.299 115 R C 1.280 177.575 176.300 -0.009 0.000 1.064 115 R CA 0.180 56.280 56.100 0.000 0.000 1.000 115 R CB 0.625 30.924 30.300 -0.002 0.000 0.973 115 R HN 0.257 nan 8.270 nan 0.000 0.438 116 A N 4.265 127.085 122.820 0.000 0.000 1.877 116 A HA -0.362 3.958 4.320 -0.000 0.000 0.218 116 A C 2.280 179.860 177.584 -0.005 0.000 1.301 116 A CA 2.573 54.611 52.037 0.002 0.000 0.699 116 A CB -1.172 17.833 19.000 0.008 0.000 0.844 116 A HN 0.933 nan 8.150 nan 0.000 0.464 117 A N -0.727 122.095 122.820 0.003 0.000 1.899 117 A HA -0.317 4.003 4.320 -0.000 0.000 0.230 117 A C 2.526 180.075 177.584 -0.059 0.000 1.593 117 A CA 4.475 56.513 52.037 0.001 0.000 0.728 117 A CB -1.990 17.012 19.000 0.003 0.000 0.848 117 A HN 1.715 nan 8.150 nan 0.000 0.490 118 V N -1.669 118.163 119.914 -0.137 0.000 2.313 118 V HA -0.391 3.729 4.120 -0.000 0.000 0.253 118 V C 2.292 178.139 176.094 -0.413 0.000 1.070 118 V CA 2.664 64.738 62.300 -0.377 0.000 1.057 118 V CB -1.230 30.362 31.823 -0.385 0.000 0.653 118 V HN 0.622 nan 8.190 nan 0.000 0.450 119 R N 0.119 120.526 120.500 -0.154 0.000 2.097 119 R HA -0.116 4.224 4.340 -0.000 0.000 0.236 119 R C 2.462 178.789 176.300 0.044 0.000 1.135 119 R CA 2.150 58.237 56.100 -0.023 0.000 0.934 119 R CB -0.768 29.546 30.300 0.023 0.000 0.846 119 R HN 0.470 nan 8.270 nan 0.000 0.431 120 I N 1.155 121.773 120.570 0.079 0.000 2.118 120 I HA -0.286 3.884 4.170 -0.000 0.000 0.241 120 I C 2.665 178.885 176.117 0.172 0.000 1.070 120 I CA 1.563 62.983 61.300 0.201 0.000 1.327 120 I CB -1.623 36.546 38.000 0.282 0.000 1.034 120 I HN 0.189 nan 8.210 nan 0.000 0.405 121 A N 0.741 123.603 122.820 0.071 0.000 1.836 121 A HA -0.274 4.046 4.320 -0.000 0.000 0.215 121 A C 2.214 179.881 177.584 0.138 0.000 1.214 121 A CA 2.110 54.180 52.037 0.056 0.000 0.636 121 A CB -1.624 17.354 19.000 -0.038 0.000 0.847 121 A HN 0.538 nan 8.150 nan 0.000 0.451 122 H N -1.219 117.888 119.070 0.061 0.000 2.272 122 H HA -0.260 4.296 4.556 -0.000 0.000 0.289 122 H C 2.250 177.610 175.328 0.054 0.000 1.100 122 H CA 1.651 57.729 56.048 0.049 0.000 1.209 122 H CB -0.094 29.694 29.762 0.043 0.000 1.348 122 H HN 0.660 nan 8.280 nan 0.000 0.481 123 E N 1.317 121.642 120.200 0.209 0.000 2.048 123 E HA -0.197 4.153 4.350 -0.000 0.000 0.202 123 E C 2.248 178.919 176.600 0.117 0.000 1.021 123 E CA 1.415 57.903 56.400 0.147 0.000 0.825 123 E CB -0.501 29.292 29.700 0.154 0.000 0.756 123 E HN 0.427 nan 8.360 nan 0.000 0.454 124 L N -0.387 120.912 121.223 0.126 0.000 2.081 124 L HA -0.242 4.098 4.340 -0.000 0.000 0.212 124 L C 2.711 179.613 176.870 0.055 0.000 1.080 124 L CA 1.627 56.513 54.840 0.076 0.000 0.754 124 L CB -0.442 41.671 42.059 0.090 0.000 0.893 124 L HN 0.310 nan 8.230 nan 0.000 0.433 125 M N -0.732 118.916 119.600 0.080 0.000 2.059 125 M HA -0.202 4.278 4.480 -0.000 0.000 0.259 125 M C 1.894 178.217 176.300 0.038 0.000 1.072 125 M CA 1.678 57.013 55.300 0.060 0.000 1.117 125 M CB -0.651 31.997 32.600 0.080 0.000 1.320 125 M HN 0.153 nan 8.290 nan 0.000 0.408 126 D N 0.898 121.326 120.400 0.046 0.000 2.104 126 D HA -0.121 4.519 4.640 -0.000 0.000 0.194 126 D C 2.041 178.352 176.300 0.018 0.000 0.994 126 D CA 1.842 55.857 54.000 0.026 0.000 0.830 126 D CB -0.404 40.416 40.800 0.034 0.000 0.959 126 D HN 0.374 nan 8.370 nan 0.000 0.452 127 A N 0.932 123.767 122.820 0.025 0.000 1.898 127 A HA 0.018 4.338 4.320 -0.000 0.000 0.216 127 A C 2.301 179.880 177.584 -0.008 0.000 1.181 127 A CA 2.099 54.142 52.037 0.010 0.000 0.620 127 A CB -0.765 18.247 19.000 0.019 0.000 0.819 127 A HN 0.231 nan 8.150 nan 0.000 0.442 128 A N -0.314 122.501 122.820 -0.009 0.000 1.972 128 A HA -0.127 4.192 4.320 -0.000 0.000 0.219 128 A C 1.831 179.409 177.584 -0.010 0.000 1.169 128 A CA 2.003 54.029 52.037 -0.019 0.000 0.635 128 A CB -0.332 18.662 19.000 -0.010 0.000 0.810 128 A HN 0.502 nan 8.150 nan 0.000 0.446 129 E N -0.092 120.106 120.200 -0.003 0.000 2.476 129 E HA 0.270 4.620 4.350 -0.000 0.000 0.191 129 E C 0.916 177.512 176.600 -0.007 0.000 1.064 129 E CA 0.439 56.837 56.400 -0.004 0.000 0.866 129 E CB -1.081 28.619 29.700 -0.001 0.000 0.952 129 E HN 0.638 nan 8.360 nan 0.000 0.492 130 G N 2.136 110.930 108.800 -0.009 0.000 2.395 130 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.292 130 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.292 130 G C 0.485 175.378 174.900 -0.013 0.000 0.953 130 G CA 0.985 46.078 45.100 -0.012 0.000 1.207 130 G HN 0.385 nan 8.290 nan 0.000 0.503 131 K N -0.509 119.885 120.400 -0.010 0.000 2.637 131 K HA 0.347 4.667 4.320 -0.000 0.000 0.184 131 K C 0.993 177.588 176.600 -0.008 0.000 1.200 131 K CA 0.253 56.534 56.287 -0.011 0.000 1.122 131 K CB 0.123 32.617 32.500 -0.009 0.000 0.926 131 K HN 0.615 nan 8.250 nan 0.000 0.535 132 G N -1.119 107.678 108.800 -0.005 0.000 2.471 132 G HA2 0.412 4.372 3.960 -0.000 0.000 0.332 132 G HA3 0.412 4.372 3.960 -0.000 0.000 0.332 132 G C 0.786 175.678 174.900 -0.013 0.000 1.176 132 G CA -0.354 44.747 45.100 0.002 0.000 0.949 132 G HN 0.113 nan 8.290 nan 0.000 0.488 133 G N -0.062 108.732 108.800 -0.009 0.000 2.448 133 G HA2 0.054 4.014 3.960 -0.000 0.000 0.219 133 G HA3 0.054 4.014 3.960 -0.000 0.000 0.219 133 G C 1.911 176.778 174.900 -0.055 0.000 1.127 133 G CA 1.683 46.763 45.100 -0.033 0.000 0.766 133 G HN 0.972 nan 8.290 nan 0.000 0.552 134 A N 0.164 122.978 122.820 -0.009 0.000 1.948 134 A HA 0.000 4.320 4.320 -0.000 0.000 0.220 134 A C 2.543 180.091 177.584 -0.060 0.000 1.177 134 A CA 1.979 54.025 52.037 0.015 0.000 0.636 134 A CB -0.457 18.595 19.000 0.087 0.000 0.815 134 A HN 0.294 nan 8.150 nan 0.000 0.449 135 V N -0.157 119.723 119.914 -0.057 0.000 2.535 135 V HA -0.123 3.997 4.120 -0.000 0.000 0.246 135 V C 2.456 178.467 176.094 -0.138 0.000 1.045 135 V CA 1.678 63.930 62.300 -0.080 0.000 1.058 135 V CB -0.497 31.300 31.823 -0.043 0.000 0.689 135 V HN 0.462 nan 8.190 nan 0.000 0.461 136 K N 0.602 120.926 120.400 -0.128 0.000 2.218 136 K HA -0.208 4.112 4.320 -0.000 0.000 0.205 136 K C 2.129 178.596 176.600 -0.223 0.000 1.046 136 K CA 1.380 57.584 56.287 -0.137 0.000 0.933 136 K CB -0.135 32.302 32.500 -0.105 0.000 0.728 136 K HN 0.285 nan 8.250 nan 0.000 0.454 137 K N 0.659 120.850 120.400 -0.348 0.000 2.167 137 K HA -0.083 4.237 4.320 -0.000 0.000 0.203 137 K C 2.006 178.174 176.600 -0.721 0.000 1.052 137 K CA 0.641 56.553 56.287 -0.625 0.000 0.956 137 K CB 0.048 31.942 32.500 -1.010 0.000 0.735 137 K HN 0.143 nan 8.250 nan 0.000 0.451 138 K N 1.360 121.461 120.400 -0.497 0.000 2.097 138 K HA -0.140 4.180 4.320 -0.000 0.000 0.205 138 K C 1.514 178.010 176.600 -0.174 0.000 1.050 138 K CA 1.337 57.453 56.287 -0.286 0.000 0.938 138 K CB 0.157 32.604 32.500 -0.088 0.000 0.718 138 K HN 0.113 nan 8.250 nan 0.000 0.442 139 E N 0.754 120.859 120.200 -0.157 0.000 2.015 139 E HA -0.207 4.143 4.350 -0.000 0.000 0.191 139 E C 1.777 178.314 176.600 -0.105 0.000 0.991 139 E CA 1.619 57.958 56.400 -0.103 0.000 0.802 139 E CB -0.202 29.445 29.700 -0.088 0.000 0.759 139 E HN 0.368 nan 8.360 nan 0.000 0.447 140 D N 0.217 120.535 120.400 -0.136 0.000 2.160 140 D HA -0.223 4.417 4.640 -0.000 0.000 0.189 140 D C 1.927 178.175 176.300 -0.087 0.000 1.003 140 D CA 2.153 56.086 54.000 -0.112 0.000 0.846 140 D CB 0.008 40.723 40.800 -0.141 0.000 0.949 140 D HN -0.048 nan 8.370 nan 0.000 0.446 141 V N 0.341 120.186 119.914 -0.114 0.000 2.252 141 V HA -0.285 3.835 4.120 -0.000 0.000 0.249 141 V C 2.250 178.339 176.094 -0.009 0.000 1.056 141 V CA 2.320 64.598 62.300 -0.036 0.000 1.022 141 V CB -0.680 31.147 31.823 0.008 0.000 0.641 141 V HN 0.317 nan 8.190 nan 0.000 0.445 142 E N -0.704 119.483 120.200 -0.020 0.000 2.265 142 E HA -0.176 4.174 4.350 -0.000 0.000 0.196 142 E C 2.438 179.027 176.600 -0.017 0.000 0.996 142 E CA 0.630 57.024 56.400 -0.009 0.000 0.832 142 E CB -0.088 29.605 29.700 -0.013 0.000 0.756 142 E HN 0.535 nan 8.360 nan 0.000 0.491 143 R N 0.303 120.787 120.500 -0.026 0.000 2.056 143 R HA -0.061 4.279 4.340 -0.000 0.000 0.227 143 R C 2.464 178.755 176.300 -0.015 0.000 1.149 143 R CA 1.369 57.454 56.100 -0.025 0.000 0.937 143 R CB -0.362 29.919 30.300 -0.032 0.000 0.835 143 R HN 0.221 nan 8.270 nan 0.000 0.430 144 M N 0.804 120.400 119.600 -0.007 0.000 2.108 144 M HA -0.168 4.312 4.480 -0.000 0.000 0.257 144 M C 2.452 178.759 176.300 0.012 0.000 1.071 144 M CA 1.978 57.283 55.300 0.009 0.000 1.093 144 M CB -1.287 31.327 32.600 0.023 0.000 1.345 144 M HN 0.171 nan 8.290 nan 0.000 0.403 145 A N 0.324 123.149 122.820 0.008 0.000 1.948 145 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 145 A C 2.136 179.715 177.584 -0.009 0.000 1.177 145 A CA 1.818 53.857 52.037 0.004 0.000 0.636 145 A CB -0.482 18.519 19.000 0.002 0.000 0.815 145 A HN 0.496 nan 8.150 nan 0.000 0.449 146 E N -0.859 119.332 120.200 -0.016 0.000 2.385 146 E HA 0.188 4.538 4.350 -0.000 0.000 0.194 146 E C 2.162 178.741 176.600 -0.036 0.000 1.013 146 E CA 0.823 57.207 56.400 -0.027 0.000 0.866 146 E CB -0.263 29.420 29.700 -0.027 0.000 0.832 146 E HN 0.569 nan 8.360 nan 0.000 0.500 147 A N 1.646 124.449 122.820 -0.029 0.000 1.832 147 A HA -0.089 4.231 4.320 -0.000 0.000 0.214 147 A C 1.768 179.314 177.584 -0.063 0.000 1.204 147 A CA 1.058 53.071 52.037 -0.040 0.000 0.606 147 A CB -0.711 18.277 19.000 -0.021 0.000 0.849 147 A HN 0.211 nan 8.150 nan 0.000 0.445 148 N N -0.464 118.226 118.700 -0.016 0.000 2.626 148 N HA -0.066 4.674 4.740 -0.000 0.000 0.193 148 N C 1.548 177.036 175.510 -0.037 0.000 1.213 148 N CA 0.054 53.106 53.050 0.004 0.000 0.914 148 N CB -0.121 38.498 38.487 0.221 0.000 0.994 148 N HN 0.450 nan 8.380 nan 0.000 0.447 149 R N 1.488 121.950 120.500 -0.064 0.000 2.211 149 R HA -0.190 4.150 4.340 -0.000 0.000 0.240 149 R C 1.989 178.218 176.300 -0.119 0.000 1.144 149 R CA 1.108 57.168 56.100 -0.067 0.000 0.992 149 R CB -0.106 30.155 30.300 -0.065 0.000 0.869 149 R HN 0.190 nan 8.270 nan 0.000 0.462 150 A N 1.162 123.844 122.820 -0.229 0.000 1.862 150 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 150 A C 0.707 178.121 177.584 -0.282 0.000 1.251 150 A CA 1.736 53.576 52.037 -0.329 0.000 0.673 150 A CB -1.103 17.560 19.000 -0.562 0.000 0.843 150 A HN 0.541 nan 8.150 nan 0.000 0.458 151 Y N -1.537 118.633 120.300 -0.217 0.000 2.667 151 Y HA 0.681 5.231 4.550 -0.000 0.000 0.340 151 Y C 1.118 176.825 175.900 -0.321 0.000 1.303 151 Y CA -1.365 56.492 58.100 -0.405 0.000 1.769 151 Y CB -1.374 36.711 38.460 -0.626 0.000 1.804 151 Y HN 0.255 nan 8.280 nan 0.000 0.451 152 A N 0.490 123.282 122.820 -0.047 0.000 2.044 152 A HA -0.078 4.242 4.320 -0.000 0.000 0.213 152 A C 1.976 179.536 177.584 -0.039 0.000 1.169 152 A CA 0.795 52.809 52.037 -0.038 0.000 0.724 152 A CB -0.702 18.274 19.000 -0.040 0.000 0.840 152 A HN 0.766 nan 8.150 nan 0.000 0.463 153 H N -0.214 118.767 119.070 -0.149 0.000 2.357 153 H HA -0.243 4.313 4.556 -0.000 0.000 0.296 153 H C 1.191 176.578 175.328 0.098 0.000 1.108 153 H CA 2.126 58.130 56.048 -0.072 0.000 1.273 153 H CB -0.754 28.926 29.762 -0.137 0.000 1.367 153 H HN 0.643 nan 8.280 nan 0.000 0.498 154 Y N 0.694 120.794 120.300 -0.334 0.000 2.749 154 Y HA -0.081 4.469 4.550 -0.000 0.000 0.321 154 Y C 1.801 177.581 175.900 -0.201 0.000 1.195 154 Y CA -0.290 57.609 58.100 -0.334 0.000 1.338 154 Y CB -0.144 38.190 38.460 -0.211 0.000 1.017 154 Y HN 0.169 nan 8.280 nan 0.000 0.517 155 R N 0.814 121.260 120.500 -0.089 0.000 2.738 155 R HA 0.120 4.460 4.340 -0.000 0.000 0.275 155 R C -0.844 175.422 176.300 -0.057 0.000 1.121 155 R CA -0.161 55.774 56.100 -0.275 0.000 1.207 155 R CB 0.508 30.675 30.300 -0.222 0.000 1.141 155 R HN 0.239 nan 8.270 nan 0.000 0.571 156 W N 0.000 121.310 121.300 0.017 0.000 2.388 156 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 156 W CA 0.000 57.352 57.345 0.012 0.000 1.226 156 W CB 0.000 29.461 29.460 0.002 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535