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 1n33_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 0.000 177.576 177.584 -0.014 0.000 1.274 2 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 2 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 3 R N -0.045 120.446 120.500 -0.015 0.000 2.090 3 R HA -0.039 4.301 4.340 -0.000 0.000 0.228 3 R C 2.143 178.433 176.300 -0.018 0.000 1.110 3 R CA 1.272 57.360 56.100 -0.019 0.000 0.973 3 R CB -0.066 30.222 30.300 -0.019 0.000 0.869 3 R HN 0.506 nan 8.270 nan 0.000 0.440 4 R N 0.337 120.829 120.500 -0.014 0.000 2.092 4 R HA -0.002 4.338 4.340 -0.000 0.000 0.226 4 R C 0.720 177.012 176.300 -0.012 0.000 1.140 4 R CA 1.474 57.566 56.100 -0.013 0.000 0.910 4 R CB -0.289 30.004 30.300 -0.010 0.000 0.822 4 R HN 0.145 nan 8.270 nan 0.000 0.433 5 R N -0.494 120.000 120.500 -0.010 0.000 2.855 5 R HA 0.357 4.697 4.340 -0.000 0.000 0.266 5 R C -0.583 175.712 176.300 -0.008 0.000 1.034 5 R CA -0.804 55.291 56.100 -0.009 0.000 0.944 5 R CB 1.725 32.021 30.300 -0.007 0.000 1.219 5 R HN 0.033 nan 8.270 nan 0.000 0.474 6 R N 1.235 121.731 120.500 -0.007 0.000 2.605 6 R HA 0.153 4.493 4.340 -0.000 0.000 0.271 6 R C -0.181 176.117 176.300 -0.004 0.000 1.418 6 R CA -0.114 55.984 56.100 -0.004 0.000 1.102 6 R CB 0.148 30.447 30.300 -0.002 0.000 1.131 6 R HN 0.523 nan 8.270 nan 0.000 0.554 7 A N 3.151 125.969 122.820 -0.004 0.000 2.608 7 A HA -0.098 4.222 4.320 -0.000 0.000 0.239 7 A C 0.113 177.695 177.584 -0.004 0.000 1.018 7 A CA -0.098 51.937 52.037 -0.004 0.000 0.766 7 A CB 0.063 19.059 19.000 -0.005 0.000 0.928 7 A HN 0.643 nan 8.150 nan 0.000 0.512 8 E N 1.700 121.898 120.200 -0.004 0.000 2.392 8 E HA 0.336 4.686 4.350 -0.000 0.000 0.264 8 E C -0.320 176.278 176.600 -0.004 0.000 1.024 8 E CA -0.625 55.773 56.400 -0.003 0.000 0.903 8 E CB 0.137 29.835 29.700 -0.002 0.000 0.963 8 E HN 0.246 nan 8.360 nan 0.000 0.432 9 V N 3.713 123.625 119.914 -0.004 0.000 2.180 9 V HA -0.025 4.095 4.120 -0.000 0.000 0.238 9 V C 0.449 176.541 176.094 -0.004 0.000 1.337 9 V CA -0.205 62.092 62.300 -0.005 0.000 1.338 9 V CB -1.904 29.916 31.823 -0.005 0.000 1.431 9 V HN 0.614 nan 8.190 nan 0.000 0.498 10 R N 2.047 122.544 120.500 -0.005 0.000 2.976 10 R HA -0.019 4.321 4.340 -0.000 0.000 0.354 10 R C 0.152 176.450 176.300 -0.003 0.000 0.794 10 R CA -0.047 56.050 56.100 -0.004 0.000 1.085 10 R CB -0.279 30.018 30.300 -0.006 0.000 0.896 10 R HN 0.505 nan 8.270 nan 0.000 0.393 11 Q N 2.497 122.297 119.800 0.001 0.000 2.479 11 Q HA 0.214 4.554 4.340 -0.000 0.000 0.267 11 Q C -0.439 175.564 176.000 0.005 0.000 1.071 11 Q CA 0.408 56.214 55.803 0.004 0.000 0.935 11 Q CB 0.705 29.448 28.738 0.007 0.000 1.295 11 Q HN 0.650 nan 8.270 nan 0.000 0.476 12 L N 1.848 123.075 121.223 0.008 0.000 2.341 12 L HA 0.357 4.697 4.340 -0.000 0.000 0.267 12 L C -0.503 176.377 176.870 0.017 0.000 1.009 12 L CA -1.136 53.709 54.840 0.009 0.000 0.819 12 L CB 1.896 43.958 42.059 0.005 0.000 1.323 12 L HN 0.544 nan 8.230 nan 0.000 0.425 13 Q N 3.148 122.958 119.800 0.018 0.000 2.364 13 Q HA 0.227 4.567 4.340 -0.000 0.000 0.267 13 Q C -2.167 173.856 176.000 0.037 0.000 0.999 13 Q CA -1.535 54.283 55.803 0.026 0.000 0.886 13 Q CB 0.273 29.026 28.738 0.025 0.000 1.243 13 Q HN 0.291 nan 8.270 nan 0.000 0.415 14 P HA -0.093 nan 4.420 nan 0.000 0.271 14 P C -0.169 177.182 177.300 0.085 0.000 1.233 14 P CA -0.231 62.909 63.100 0.066 0.000 0.789 14 P CB 0.728 32.467 31.700 0.065 0.000 0.951 15 D N 1.160 121.631 120.400 0.118 0.000 2.414 15 D HA -0.020 4.620 4.640 -0.000 0.000 0.242 15 D C 0.951 177.360 176.300 0.181 0.000 1.129 15 D CA -0.252 53.852 54.000 0.172 0.000 0.885 15 D CB 0.635 41.578 40.800 0.239 0.000 1.198 15 D HN 0.114 nan 8.370 nan 0.000 0.437 16 L N 3.876 125.227 121.223 0.213 0.000 2.737 16 L HA 0.002 4.342 4.340 -0.000 0.000 0.246 16 L C 0.973 177.920 176.870 0.128 0.000 1.153 16 L CA 0.324 55.262 54.840 0.164 0.000 0.920 16 L CB -1.186 40.984 42.059 0.184 0.000 1.090 16 L HN 0.315 nan 8.230 nan 0.000 0.430 17 V N -3.151 116.863 119.914 0.167 0.000 5.699 17 V HA 0.007 4.127 4.120 -0.000 0.000 0.097 17 V C 1.307 177.463 176.094 0.103 0.000 0.952 17 V CA -0.346 61.996 62.300 0.070 0.000 1.203 17 V CB -0.470 31.375 31.823 0.037 0.000 1.952 17 V HN -0.097 nan 8.190 nan 0.000 0.563 18 Y N 2.601 122.928 120.300 0.045 0.000 2.651 18 Y HA 0.235 4.785 4.550 -0.000 0.000 0.293 18 Y C 1.997 177.935 175.900 0.064 0.000 1.151 18 Y CA 0.921 59.054 58.100 0.055 0.000 1.362 18 Y CB -1.085 37.427 38.460 0.087 0.000 0.973 18 Y HN 0.679 nan 8.280 nan 0.000 0.561 19 G N 0.765 109.704 108.800 0.231 0.000 2.321 19 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.287 19 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.287 19 G C -0.149 174.837 174.900 0.144 0.000 1.018 19 G CA 0.619 45.809 45.100 0.150 0.000 0.855 19 G HN 0.428 nan 8.290 nan 0.000 0.507 20 D N -1.559 118.945 120.400 0.174 0.000 2.388 20 D HA 0.587 5.227 4.640 -0.000 0.000 0.254 20 D C 1.709 178.070 176.300 0.103 0.000 1.111 20 D CA 0.132 54.215 54.000 0.138 0.000 0.993 20 D CB 1.614 42.508 40.800 0.156 0.000 1.118 20 D HN 0.484 nan 8.370 nan 0.000 0.502 21 V N 0.052 120.019 119.914 0.089 0.000 2.922 21 V HA 0.115 4.235 4.120 -0.000 0.000 0.242 21 V C 2.195 178.334 176.094 0.076 0.000 1.094 21 V CA 0.214 62.553 62.300 0.066 0.000 1.106 21 V CB -0.702 31.152 31.823 0.051 0.000 0.799 21 V HN 0.453 nan 8.190 nan 0.000 0.474 22 L N 1.111 122.402 121.223 0.114 0.000 1.989 22 L HA -0.080 4.260 4.340 -0.000 0.000 0.211 22 L C 2.503 179.525 176.870 0.254 0.000 1.071 22 L CA 2.454 57.399 54.840 0.175 0.000 0.749 22 L CB -0.747 41.424 42.059 0.187 0.000 0.890 22 L HN 0.181 nan 8.230 nan 0.000 0.431 23 V N -0.354 119.685 119.914 0.209 0.000 2.250 23 V HA -0.405 3.715 4.120 -0.000 0.000 0.250 23 V C 2.470 178.444 176.094 -0.199 0.000 1.060 23 V CA 2.435 64.641 62.300 -0.157 0.000 1.030 23 V CB -1.374 30.340 31.823 -0.181 0.000 0.643 23 V HN 0.628 nan 8.190 nan 0.000 0.445 24 T N 0.603 115.120 114.554 -0.062 0.000 2.570 24 T HA -0.299 4.051 4.350 -0.000 0.000 0.266 24 T C 2.076 176.733 174.700 -0.071 0.000 1.071 24 T CA 2.085 64.146 62.100 -0.065 0.000 1.172 24 T CB -0.792 68.072 68.868 -0.005 0.000 0.864 24 T HN 0.620 nan 8.240 nan 0.000 0.421 25 A N 0.953 123.767 122.820 -0.011 0.000 1.940 25 A HA -0.200 4.120 4.320 -0.000 0.000 0.221 25 A C 2.064 179.630 177.584 -0.030 0.000 1.190 25 A CA 2.170 54.201 52.037 -0.009 0.000 0.647 25 A CB -1.243 17.774 19.000 0.029 0.000 0.821 25 A HN 0.501 nan 8.150 nan 0.000 0.457 26 F N 0.579 120.430 119.950 -0.164 0.000 2.102 26 F HA -0.160 4.367 4.527 -0.000 0.000 0.298 26 F C 2.081 177.659 175.800 -0.370 0.000 1.105 26 F CA 1.964 59.821 58.000 -0.238 0.000 1.239 26 F CB -0.218 38.578 39.000 -0.340 0.000 0.991 26 F HN 0.227 nan 8.300 nan 0.000 0.474 27 I N 0.315 120.718 120.570 -0.279 0.000 2.151 27 I HA -0.389 3.781 4.170 -0.000 0.000 0.243 27 I C 2.136 178.129 176.117 -0.207 0.000 1.080 27 I CA 1.531 62.653 61.300 -0.296 0.000 1.339 27 I CB -0.943 36.882 38.000 -0.292 0.000 1.039 27 I HN 0.232 nan 8.210 nan 0.000 0.409 28 N N 1.199 119.799 118.700 -0.166 0.000 2.069 28 N HA -0.181 4.559 4.740 -0.000 0.000 0.191 28 N C 1.857 177.276 175.510 -0.152 0.000 1.031 28 N CA 1.291 54.264 53.050 -0.128 0.000 0.852 28 N CB -0.254 38.178 38.487 -0.093 0.000 1.018 28 N HN 0.364 nan 8.380 nan 0.000 0.423 29 K N 1.289 121.562 120.400 -0.212 0.000 2.097 29 K HA 0.015 4.335 4.320 -0.000 0.000 0.206 29 K C 2.193 178.644 176.600 -0.248 0.000 1.049 29 K CA 0.428 56.572 56.287 -0.237 0.000 0.933 29 K CB -0.359 31.946 32.500 -0.324 0.000 0.717 29 K HN 0.278 nan 8.250 nan 0.000 0.442 30 I N 1.511 121.897 120.570 -0.306 0.000 2.142 30 I HA -0.224 3.946 4.170 -0.000 0.000 0.240 30 I C 1.296 177.343 176.117 -0.118 0.000 1.078 30 I CA 0.224 61.396 61.300 -0.215 0.000 1.343 30 I CB -0.411 37.490 38.000 -0.165 0.000 1.046 30 I HN 0.172 nan 8.210 nan 0.000 0.405 31 M N 2.537 122.074 119.600 -0.106 0.000 2.252 31 M HA 0.101 4.581 4.480 -0.000 0.000 0.329 31 M C 0.058 176.323 176.300 -0.058 0.000 1.101 31 M CA 0.853 56.112 55.300 -0.069 0.000 1.117 31 M CB 0.233 32.794 32.600 -0.065 0.000 1.563 31 M HN 0.153 nan 8.290 nan 0.000 0.445 32 R N 0.448 120.925 120.500 -0.040 0.000 2.707 32 R HA 0.611 4.951 4.340 -0.000 0.000 0.272 32 R C -1.153 175.133 176.300 -0.023 0.000 1.011 32 R CA -0.565 55.515 56.100 -0.032 0.000 0.893 32 R CB 0.800 31.083 30.300 -0.028 0.000 1.233 32 R HN 0.845 nan 8.270 nan 0.000 0.464 33 D N 0.005 120.393 120.400 -0.020 0.000 3.046 33 D HA -0.140 4.500 4.640 -0.000 0.000 0.210 33 D C 0.371 176.663 176.300 -0.014 0.000 1.124 33 D CA 2.109 56.101 54.000 -0.014 0.000 0.986 33 D CB -1.047 39.746 40.800 -0.011 0.000 1.118 33 D HN 1.254 nan 8.370 nan 0.000 0.416 34 G N 0.420 109.208 108.800 -0.019 0.000 2.462 34 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.283 34 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.283 34 G C -0.133 174.759 174.900 -0.014 0.000 1.043 34 G CA 0.327 45.416 45.100 -0.018 0.000 1.300 34 G HN 0.404 nan 8.290 nan 0.000 0.518 35 K N 0.484 120.874 120.400 -0.016 0.000 3.098 35 K HA 0.226 4.546 4.320 -0.000 0.000 0.170 35 K C 1.263 177.855 176.600 -0.014 0.000 1.106 35 K CA -0.632 55.649 56.287 -0.011 0.000 0.864 35 K CB 0.941 33.436 32.500 -0.008 0.000 1.047 35 K HN 0.273 nan 8.250 nan 0.000 0.609 36 K N 1.048 121.438 120.400 -0.016 0.000 2.286 36 K HA -0.195 4.125 4.320 -0.000 0.000 0.203 36 K C 1.299 177.891 176.600 -0.013 0.000 1.045 36 K CA 1.292 57.566 56.287 -0.022 0.000 0.935 36 K CB 0.098 32.587 32.500 -0.018 0.000 0.737 36 K HN 0.409 nan 8.250 nan 0.000 0.460 37 N N 0.238 118.938 118.700 0.001 0.000 2.038 37 N HA -0.195 4.545 4.740 -0.000 0.000 0.192 37 N C 1.810 177.329 175.510 0.014 0.000 1.080 37 N CA 1.600 54.659 53.050 0.015 0.000 0.867 37 N CB -0.124 38.374 38.487 0.019 0.000 1.055 37 N HN 0.061 nan 8.380 nan 0.000 0.430 38 L N 0.437 121.668 121.223 0.014 0.000 2.123 38 L HA -0.207 4.133 4.340 -0.000 0.000 0.217 38 L C 2.203 179.081 176.870 0.013 0.000 1.081 38 L CA 2.160 57.010 54.840 0.017 0.000 0.772 38 L CB -1.447 40.619 42.059 0.012 0.000 0.890 38 L HN 0.183 nan 8.230 nan 0.000 0.437 39 A N 0.210 123.027 122.820 -0.005 0.000 1.877 39 A HA 0.041 4.361 4.320 -0.000 0.000 0.216 39 A C 2.608 180.168 177.584 -0.040 0.000 1.186 39 A CA 2.420 54.446 52.037 -0.018 0.000 0.620 39 A CB -1.308 17.665 19.000 -0.045 0.000 0.822 39 A HN 0.676 nan 8.150 nan 0.000 0.443 40 A N -0.142 122.632 122.820 -0.076 0.000 1.927 40 A HA -0.241 4.079 4.320 -0.000 0.000 0.220 40 A C 2.205 179.701 177.584 -0.147 0.000 1.185 40 A CA 1.877 53.792 52.037 -0.204 0.000 0.639 40 A CB -0.508 18.459 19.000 -0.056 0.000 0.820 40 A HN 0.611 nan 8.150 nan 0.000 0.451 41 R N -0.784 119.735 120.500 0.033 0.000 2.190 41 R HA -0.026 4.314 4.340 -0.000 0.000 0.209 41 R C 1.961 178.309 176.300 0.079 0.000 1.100 41 R CA 1.388 57.549 56.100 0.102 0.000 0.887 41 R CB -0.826 29.519 30.300 0.075 0.000 0.767 41 R HN 0.498 nan 8.270 nan 0.000 0.466 42 I N 0.188 120.795 120.570 0.062 0.000 3.052 42 I HA -0.482 3.688 4.170 -0.000 0.000 0.209 42 I C 2.352 178.531 176.117 0.103 0.000 0.835 42 I CA 2.176 63.519 61.300 0.071 0.000 1.156 42 I CB -0.683 37.361 38.000 0.073 0.000 0.899 42 I HN 0.260 nan 8.210 nan 0.000 0.353 43 F N 0.738 120.664 119.950 -0.040 0.000 2.051 43 F HA -0.247 4.280 4.527 0.000 0.000 0.296 43 F C 2.537 178.339 175.800 0.003 0.000 1.122 43 F CA 1.658 59.628 58.000 -0.051 0.000 1.201 43 F CB -1.006 37.900 39.000 -0.157 0.000 0.978 43 F HN 0.026 nan 8.300 nan 0.000 0.472 44 Y N 0.434 120.637 120.300 -0.163 0.000 2.081 44 Y HA -0.335 4.215 4.550 -0.000 0.000 0.280 44 Y C 2.445 178.218 175.900 -0.212 0.000 1.163 44 Y CA 0.912 58.860 58.100 -0.253 0.000 1.135 44 Y CB -0.637 37.802 38.460 -0.034 0.000 0.970 44 Y HN 0.067 nan 8.280 nan 0.000 0.498 45 D N -0.185 120.256 120.400 0.069 0.000 2.239 45 D HA -0.209 4.431 4.640 -0.000 0.000 0.202 45 D C 1.900 178.172 176.300 -0.047 0.000 0.993 45 D CA 1.354 55.361 54.000 0.011 0.000 0.874 45 D CB -0.200 40.614 40.800 0.023 0.000 0.922 45 D HN 0.396 nan 8.370 nan 0.000 0.464 46 A N -0.686 122.074 122.820 -0.100 0.000 2.044 46 A HA -0.014 4.306 4.320 -0.000 0.000 0.213 46 A C 2.237 179.709 177.584 -0.187 0.000 1.169 46 A CA 0.258 52.222 52.037 -0.122 0.000 0.724 46 A CB -0.432 18.514 19.000 -0.089 0.000 0.840 46 A HN 0.336 nan 8.150 nan 0.000 0.463 47 C N 0.194 119.296 119.300 -0.331 0.000 2.410 47 C HA -0.100 4.360 4.460 -0.000 0.000 0.281 47 C C 2.600 177.516 174.990 -0.123 0.000 1.318 47 C CA 1.346 60.169 59.018 -0.326 0.000 1.776 47 C CB -0.980 26.538 27.740 -0.369 0.000 1.942 47 C HN 0.571 nan 8.230 nan 0.000 0.508 48 K N 0.625 120.971 120.400 -0.090 0.000 2.067 48 K HA 0.103 4.423 4.320 -0.000 0.000 0.203 48 K C 1.748 178.331 176.600 -0.028 0.000 1.048 48 K CA 0.932 57.192 56.287 -0.046 0.000 0.954 48 K CB -0.236 32.239 32.500 -0.040 0.000 0.737 48 K HN 0.437 nan 8.250 nan 0.000 0.444 49 I N 1.533 122.084 120.570 -0.032 0.000 2.479 49 I HA -0.281 3.889 4.170 -0.000 0.000 0.258 49 I C 2.323 178.454 176.117 0.024 0.000 1.165 49 I CA 0.633 61.929 61.300 -0.006 0.000 1.422 49 I CB -0.303 37.681 38.000 -0.027 0.000 1.087 49 I HN 0.147 nan 8.210 nan 0.000 0.441 50 I N 0.797 121.374 120.570 0.011 0.000 2.286 50 I HA -0.286 3.884 4.170 -0.000 0.000 0.248 50 I C 2.529 178.664 176.117 0.031 0.000 1.115 50 I CA 1.704 63.024 61.300 0.033 0.000 1.392 50 I CB -0.387 37.625 38.000 0.020 0.000 1.065 50 I HN 0.202 nan 8.210 nan 0.000 0.418 51 Q N 0.475 120.285 119.800 0.018 0.000 2.002 51 Q HA -0.244 4.096 4.340 -0.000 0.000 0.204 51 Q C 2.127 178.138 176.000 0.018 0.000 0.988 51 Q CA 1.729 57.541 55.803 0.015 0.000 0.843 51 Q CB -0.799 27.941 28.738 0.004 0.000 0.908 51 Q HN 0.474 nan 8.270 nan 0.000 0.420 52 E N 0.649 120.861 120.200 0.020 0.000 2.394 52 E HA -0.160 4.190 4.350 -0.000 0.000 0.202 52 E C 0.800 177.418 176.600 0.030 0.000 1.029 52 E CA 1.072 57.487 56.400 0.024 0.000 0.855 52 E CB 0.001 29.718 29.700 0.029 0.000 0.770 52 E HN 0.104 nan 8.360 nan 0.000 0.527 53 K N -0.975 119.446 120.400 0.035 0.000 2.501 53 K HA 0.174 4.494 4.320 -0.000 0.000 0.204 53 K C -0.735 175.879 176.600 0.024 0.000 1.067 53 K CA 0.146 56.452 56.287 0.031 0.000 1.060 53 K CB 1.352 33.879 32.500 0.044 0.000 0.873 53 K HN 0.141 nan 8.250 nan 0.000 0.540 54 T N -5.072 109.495 114.554 0.022 0.000 2.957 54 T HA 0.397 4.747 4.350 -0.000 0.000 0.336 54 T C 0.657 175.367 174.700 0.017 0.000 1.462 54 T CA -0.760 61.352 62.100 0.020 0.000 1.073 54 T CB 1.429 70.312 68.868 0.026 0.000 1.319 54 T HN -0.051 nan 8.240 nan 0.000 0.485 55 G N 0.439 109.248 108.800 0.014 0.000 2.985 55 G HA2 0.187 4.147 3.960 -0.000 0.000 0.209 55 G HA3 0.187 4.147 3.960 -0.000 0.000 0.209 55 G C 0.405 175.314 174.900 0.015 0.000 1.165 55 G CA -0.121 44.986 45.100 0.012 0.000 0.776 55 G HN 0.808 nan 8.290 nan 0.000 0.541 56 Q N 0.004 119.816 119.800 0.020 0.000 2.535 56 Q HA 0.267 4.607 4.340 -0.000 0.000 0.228 56 Q C -0.244 175.776 176.000 0.034 0.000 1.062 56 Q CA -0.084 55.735 55.803 0.027 0.000 0.967 56 Q CB 1.059 29.816 28.738 0.032 0.000 1.273 56 Q HN 0.316 nan 8.270 nan 0.000 0.554 57 E N 1.303 121.530 120.200 0.045 0.000 2.266 57 E HA 0.069 4.419 4.350 -0.000 0.000 0.277 57 E C -1.679 174.976 176.600 0.091 0.000 1.018 57 E CA -2.169 54.268 56.400 0.062 0.000 0.840 57 E CB 0.863 30.604 29.700 0.069 0.000 1.082 57 E HN 0.335 nan 8.360 nan 0.000 0.395 58 P HA -0.218 nan 4.420 nan 0.000 0.213 58 P C 1.559 178.947 177.300 0.147 0.000 1.170 58 P CA 0.858 64.030 63.100 0.120 0.000 0.898 58 P CB 0.098 31.895 31.700 0.161 0.000 0.787 59 L N 0.771 122.161 121.223 0.277 0.000 1.978 59 L HA -0.207 4.133 4.340 -0.000 0.000 0.218 59 L C 2.815 179.802 176.870 0.194 0.000 1.075 59 L CA 2.290 57.263 54.840 0.221 0.000 0.767 59 L CB -1.520 40.780 42.059 0.402 0.000 0.890 59 L HN -0.089 nan 8.230 nan 0.000 0.434 60 K N -0.984 119.507 120.400 0.152 0.000 2.034 60 K HA -0.226 4.094 4.320 -0.000 0.000 0.214 60 K C 1.907 178.557 176.600 0.083 0.000 1.051 60 K CA 2.564 58.911 56.287 0.099 0.000 0.931 60 K CB -0.402 32.142 32.500 0.074 0.000 0.715 60 K HN 0.301 nan 8.250 nan 0.000 0.446 61 V N 1.276 121.246 119.914 0.093 0.000 2.278 61 V HA -0.278 3.842 4.120 -0.000 0.000 0.251 61 V C 2.195 178.349 176.094 0.100 0.000 1.062 61 V CA 2.218 64.567 62.300 0.082 0.000 1.038 61 V CB -0.725 31.148 31.823 0.083 0.000 0.646 61 V HN 0.366 nan 8.190 nan 0.000 0.447 62 F N 1.422 121.349 119.950 -0.038 0.000 2.010 62 F HA -0.164 4.363 4.527 -0.000 0.000 0.296 62 F C 2.488 178.261 175.800 -0.046 0.000 1.146 62 F CA 1.834 59.789 58.000 -0.075 0.000 1.181 62 F CB -0.627 38.304 39.000 -0.115 0.000 0.965 62 F HN -0.031 nan 8.300 nan 0.000 0.480 63 K N 0.156 120.461 120.400 -0.158 0.000 2.107 63 K HA -0.306 4.014 4.320 -0.000 0.000 0.211 63 K C 2.013 178.501 176.600 -0.186 0.000 1.049 63 K CA 2.010 58.164 56.287 -0.221 0.000 0.927 63 K CB -0.876 31.601 32.500 -0.039 0.000 0.714 63 K HN 0.431 nan 8.250 nan 0.000 0.452 64 Q N 0.549 120.292 119.800 -0.095 0.000 2.083 64 Q HA 0.012 4.352 4.340 -0.000 0.000 0.198 64 Q C 1.895 177.854 176.000 -0.069 0.000 0.969 64 Q CA 1.753 57.522 55.803 -0.058 0.000 0.838 64 Q CB -0.296 28.435 28.738 -0.012 0.000 0.900 64 Q HN 0.260 nan 8.270 nan 0.000 0.436 65 A N -0.390 122.380 122.820 -0.084 0.000 1.902 65 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 65 A C 2.208 179.744 177.584 -0.081 0.000 1.181 65 A CA 1.725 53.734 52.037 -0.047 0.000 0.623 65 A CB -0.862 18.136 19.000 -0.004 0.000 0.818 65 A HN 0.264 nan 8.150 nan 0.000 0.443 66 V N -0.121 119.659 119.914 -0.223 0.000 2.221 66 V HA -0.203 3.917 4.120 -0.000 0.000 0.240 66 V C 2.306 178.330 176.094 -0.116 0.000 1.041 66 V CA 2.066 64.243 62.300 -0.206 0.000 0.991 66 V CB -0.881 30.702 31.823 -0.400 0.000 0.634 66 V HN 0.720 nan 8.190 nan 0.000 0.450 67 E N 0.435 120.557 120.200 -0.131 0.000 2.504 67 E HA -0.241 4.109 4.350 -0.000 0.000 0.206 67 E C 1.476 178.053 176.600 -0.038 0.000 1.109 67 E CA 1.226 57.581 56.400 -0.074 0.000 0.906 67 E CB -0.338 29.320 29.700 -0.070 0.000 0.843 67 E HN 0.603 nan 8.360 nan 0.000 0.584 68 N N -1.872 116.812 118.700 -0.027 0.000 2.382 68 N HA 0.003 4.743 4.740 -0.000 0.000 0.200 68 N C 0.712 176.242 175.510 0.034 0.000 1.122 68 N CA 0.632 53.684 53.050 0.003 0.000 0.870 68 N CB 0.633 39.122 38.487 0.003 0.000 1.176 68 N HN 0.069 nan 8.380 nan 0.000 0.474 69 V N 0.905 120.850 119.914 0.050 0.000 3.649 69 V HA 0.197 4.317 4.120 -0.000 0.000 0.275 69 V C 0.172 176.352 176.094 0.144 0.000 1.281 69 V CA 0.264 62.638 62.300 0.122 0.000 1.143 69 V CB -0.448 31.478 31.823 0.172 0.000 0.892 69 V HN 0.132 nan 8.190 nan 0.000 0.441 70 K N 3.245 123.678 120.400 0.054 0.000 2.349 70 K HA 0.235 4.555 4.320 -0.000 0.000 0.289 70 K C -2.178 174.450 176.600 0.047 0.000 1.064 70 K CA -1.312 54.982 56.287 0.012 0.000 0.947 70 K CB 0.516 32.995 32.500 -0.036 0.000 1.007 70 K HN 0.210 nan 8.250 nan 0.000 0.478 71 P HA 0.047 nan 4.420 nan 0.000 0.272 71 P C -0.319 177.004 177.300 0.040 0.000 1.254 71 P CA -0.140 63.019 63.100 0.098 0.000 0.795 71 P CB 0.848 32.650 31.700 0.170 0.000 1.022 72 R N -1.048 119.476 120.500 0.040 0.000 2.412 72 R HA 0.341 4.681 4.340 -0.000 0.000 0.212 72 R C 0.114 176.421 176.300 0.011 0.000 0.878 72 R CA 0.355 56.465 56.100 0.017 0.000 1.022 72 R CB 0.374 30.683 30.300 0.016 0.000 1.265 72 R HN 0.422 nan 8.270 nan 0.000 0.620 73 M N 1.883 121.495 119.600 0.020 0.000 2.234 73 M HA 0.246 4.726 4.480 -0.000 0.000 0.267 73 M C -1.261 175.053 176.300 0.023 0.000 1.022 73 M CA -0.427 54.878 55.300 0.008 0.000 0.993 73 M CB 2.171 34.772 32.600 0.002 0.000 1.836 73 M HN 0.057 nan 8.290 nan 0.000 0.479 74 E N 2.104 122.313 120.200 0.015 0.000 2.249 74 E HA 0.796 5.146 4.350 -0.000 0.000 0.263 74 E C -0.621 175.984 176.600 0.009 0.000 0.950 74 E CA -0.995 55.427 56.400 0.037 0.000 0.827 74 E CB 1.796 31.534 29.700 0.063 0.000 1.220 74 E HN 0.325 nan 8.360 nan 0.000 0.411 75 V N 0.881 120.812 119.914 0.028 0.000 3.843 75 V HA 0.211 4.331 4.120 -0.000 0.000 0.289 75 V C 0.472 176.559 176.094 -0.011 0.000 1.065 75 V CA -0.044 62.267 62.300 0.020 0.000 1.079 75 V CB -0.294 31.554 31.823 0.041 0.000 1.192 75 V HN 0.752 nan 8.190 nan 0.000 0.464 76 R N -0.461 120.030 120.500 -0.015 0.000 5.532 76 R HA 0.151 4.491 4.340 -0.000 0.000 0.254 76 R C -0.885 175.404 176.300 -0.019 0.000 0.953 76 R CA -0.168 55.910 56.100 -0.037 0.000 1.518 76 R CB 1.019 31.238 30.300 -0.135 0.000 1.203 76 R HN 0.828 nan 8.270 nan 0.000 0.691 77 S N 1.413 117.134 115.700 0.035 0.000 2.589 77 S HA 0.360 4.830 4.470 -0.000 0.000 0.265 77 S C -0.061 174.601 174.600 0.104 0.000 1.342 77 S CA 0.108 58.347 58.200 0.065 0.000 1.005 77 S CB 0.594 63.835 63.200 0.069 0.000 0.909 77 S HN 0.588 nan 8.310 nan 0.000 0.555 78 R N 1.973 122.539 120.500 0.109 0.000 3.066 78 R HA 0.113 4.453 4.340 -0.000 0.000 0.201 78 R C -0.827 175.517 176.300 0.073 0.000 1.606 78 R CA -0.328 55.842 56.100 0.117 0.000 1.062 78 R CB 0.216 30.583 30.300 0.112 0.000 1.545 78 R HN 0.787 nan 8.270 nan 0.000 0.543 79 R N 2.469 123.017 120.500 0.080 0.000 2.570 79 R HA 0.240 4.580 4.340 -0.000 0.000 0.277 79 R C -1.035 175.284 176.300 0.033 0.000 1.039 79 R CA 0.340 56.495 56.100 0.091 0.000 1.065 79 R CB 0.802 31.133 30.300 0.052 0.000 0.964 79 R HN 0.174 nan 8.270 nan 0.000 0.428 80 V N 3.725 123.685 119.914 0.078 0.000 2.610 80 V HA 0.259 4.379 4.120 -0.000 0.000 0.298 80 V C 0.519 176.647 176.094 0.057 0.000 1.067 80 V CA -0.428 61.856 62.300 -0.027 0.000 0.894 80 V CB 1.682 33.340 31.823 -0.275 0.000 1.015 80 V HN 1.061 nan 8.190 nan 0.000 0.432 81 G N 3.184 111.994 108.800 0.017 0.000 2.447 81 G HA2 0.112 4.072 3.960 -0.000 0.000 0.293 81 G HA3 0.112 4.072 3.960 -0.000 0.000 0.293 81 G C 0.881 175.816 174.900 0.059 0.000 0.894 81 G CA 1.394 46.512 45.100 0.030 0.000 1.066 81 G HN 1.854 nan 8.290 nan 0.000 0.503 82 G N -1.206 107.630 108.800 0.061 0.000 2.070 82 G HA2 0.618 4.578 3.960 -0.000 0.000 0.076 82 G HA3 0.618 4.578 3.960 -0.000 0.000 0.076 82 G C 0.050 174.961 174.900 0.018 0.000 0.735 82 G CA 0.969 46.096 45.100 0.044 0.000 1.158 82 G HN 1.782 nan 8.290 nan 0.000 0.393 83 A N 0.332 123.141 122.820 -0.018 0.000 2.313 83 A HA 0.707 5.027 4.320 -0.000 0.000 0.323 83 A C -0.287 177.260 177.584 -0.062 0.000 1.133 83 A CA -0.057 51.934 52.037 -0.077 0.000 0.847 83 A CB 0.869 19.774 19.000 -0.159 0.000 1.308 83 A HN 1.141 nan 8.150 nan 0.000 0.475 84 N N 0.737 119.413 118.700 -0.039 0.000 2.422 84 N HA 0.300 5.040 4.740 -0.000 0.000 0.264 84 N C -1.487 174.028 175.510 0.009 0.000 1.063 84 N CA 0.031 53.114 53.050 0.054 0.000 0.959 84 N CB 0.430 38.945 38.487 0.047 0.000 1.087 84 N HN 0.428 nan 8.380 nan 0.000 0.483 85 Y N 0.227 120.479 120.300 -0.080 0.000 2.307 85 Y HA 0.193 4.743 4.550 -0.000 0.000 0.324 85 Y C 0.845 176.694 175.900 -0.085 0.000 1.238 85 Y CA -0.526 57.497 58.100 -0.129 0.000 1.280 85 Y CB 0.785 39.075 38.460 -0.283 0.000 1.248 85 Y HN 0.328 nan 8.280 nan 0.000 0.508 86 Q N 2.473 122.341 119.800 0.113 0.000 2.465 86 Q HA 0.361 4.700 4.340 -0.000 0.000 0.237 86 Q C -0.826 175.265 176.000 0.152 0.000 1.051 86 Q CA -0.381 55.489 55.803 0.110 0.000 0.874 86 Q CB 1.042 29.847 28.738 0.113 0.000 1.207 86 Q HN 0.472 nan 8.270 nan 0.000 0.508 87 V N 4.450 124.406 119.914 0.070 0.000 2.716 87 V HA 0.495 4.615 4.120 -0.000 0.000 0.304 87 V C -1.791 174.299 176.094 -0.007 0.000 1.053 87 V CA -1.436 60.902 62.300 0.062 0.000 0.984 87 V CB 1.422 33.212 31.823 -0.056 0.000 1.021 87 V HN 0.555 nan 8.190 nan 0.000 0.467 88 P HA 0.670 nan 4.420 nan 0.000 0.344 88 P C -0.999 176.223 177.300 -0.130 0.000 1.282 88 P CA -0.729 62.348 63.100 -0.039 0.000 0.769 88 P CB 1.540 33.243 31.700 0.006 0.000 1.561 89 M N -4.582 114.957 119.600 -0.102 0.000 2.979 89 M HA 0.135 4.615 4.480 -0.000 0.000 0.154 89 M C -1.425 174.826 176.300 -0.081 0.000 0.581 89 M CA -0.670 54.553 55.300 -0.128 0.000 0.989 89 M CB -0.172 32.267 32.600 -0.268 0.000 1.297 89 M HN 0.120 nan 8.290 nan 0.000 0.608 90 E N 1.059 121.226 120.200 -0.056 0.000 2.478 90 E HA 0.352 4.702 4.350 -0.000 0.000 0.262 90 E C -0.768 175.812 176.600 -0.034 0.000 1.243 90 E CA -0.089 56.292 56.400 -0.031 0.000 1.039 90 E CB 0.718 30.408 29.700 -0.016 0.000 0.983 90 E HN 0.409 nan 8.360 nan 0.000 0.479 91 V N 1.204 121.105 119.914 -0.021 0.000 2.604 91 V HA 0.125 4.245 4.120 -0.000 0.000 0.305 91 V C 0.061 176.143 176.094 -0.021 0.000 1.043 91 V CA -0.727 61.558 62.300 -0.024 0.000 0.888 91 V CB 1.818 33.627 31.823 -0.023 0.000 0.995 91 V HN 0.664 nan 8.190 nan 0.000 0.429 92 S N 6.069 121.756 115.700 -0.021 0.000 2.560 92 S HA 0.153 4.623 4.470 -0.000 0.000 0.284 92 S C -0.778 173.805 174.600 -0.028 0.000 1.327 92 S CA -0.633 57.557 58.200 -0.016 0.000 1.055 92 S CB 0.898 64.092 63.200 -0.010 0.000 0.868 92 S HN 0.713 nan 8.310 nan 0.000 0.506 93 P HA -0.120 nan 4.420 nan 0.000 0.221 93 P C 1.133 178.412 177.300 -0.035 0.000 1.145 93 P CA 0.829 63.914 63.100 -0.025 0.000 0.795 93 P CB 0.190 31.881 31.700 -0.015 0.000 0.775 94 R N 0.776 121.256 120.500 -0.033 0.000 2.075 94 R HA 0.087 4.427 4.340 -0.000 0.000 0.220 94 R C 2.474 178.737 176.300 -0.063 0.000 1.118 94 R CA 0.980 57.056 56.100 -0.040 0.000 0.986 94 R CB -1.154 29.130 30.300 -0.028 0.000 0.884 94 R HN -0.120 nan 8.270 nan 0.000 0.439 95 R N 0.204 120.665 120.500 -0.065 0.000 2.357 95 R HA -0.039 4.301 4.340 -0.000 0.000 0.202 95 R C 1.282 177.495 176.300 -0.144 0.000 1.047 95 R CA 0.641 56.683 56.100 -0.097 0.000 1.034 95 R CB 0.108 30.363 30.300 -0.076 0.000 0.875 95 R HN 0.321 nan 8.270 nan 0.000 0.473 96 Q N 0.508 120.239 119.800 -0.115 0.000 1.896 96 Q HA -0.238 4.102 4.340 -0.000 0.000 0.205 96 Q C 1.741 177.642 176.000 -0.164 0.000 0.978 96 Q CA 1.437 57.162 55.803 -0.131 0.000 0.850 96 Q CB -0.713 27.976 28.738 -0.081 0.000 0.908 96 Q HN 0.437 nan 8.270 nan 0.000 0.431 97 Q N 0.827 120.557 119.800 -0.116 0.000 1.928 97 Q HA -0.291 4.049 4.340 -0.000 0.000 0.223 97 Q C 2.066 177.979 176.000 -0.145 0.000 1.042 97 Q CA 3.330 59.070 55.803 -0.106 0.000 0.892 97 Q CB -0.333 28.364 28.738 -0.068 0.000 1.001 97 Q HN 0.444 nan 8.270 nan 0.000 0.419 98 S N 0.734 116.348 115.700 -0.144 0.000 2.378 98 S HA -0.239 4.231 4.470 -0.000 0.000 0.229 98 S C 2.058 176.480 174.600 -0.298 0.000 1.052 98 S CA 1.890 59.987 58.200 -0.172 0.000 1.084 98 S CB -0.939 62.178 63.200 -0.139 0.000 0.950 98 S HN 0.523 nan 8.310 nan 0.000 0.440 99 L N 0.935 121.909 121.223 -0.416 0.000 2.265 99 L HA -0.060 4.280 4.340 -0.000 0.000 0.215 99 L C 2.876 179.088 176.870 -1.096 0.000 1.117 99 L CA 0.966 55.309 54.840 -0.828 0.000 0.782 99 L CB -0.677 40.878 42.059 -0.840 0.000 0.914 99 L HN 0.535 nan 8.230 nan 0.000 0.441 100 A N 0.078 122.582 122.820 -0.525 0.000 1.843 100 A HA -0.061 4.259 4.320 -0.000 0.000 0.213 100 A C 2.080 179.631 177.584 -0.055 0.000 1.239 100 A CA 0.597 52.496 52.037 -0.229 0.000 0.606 100 A CB -0.660 18.276 19.000 -0.106 0.000 0.903 100 A HN 0.234 nan 8.150 nan 0.000 0.455 101 L N -0.511 120.691 121.223 -0.036 0.000 1.978 101 L HA -0.300 4.040 4.340 -0.000 0.000 0.218 101 L C 2.787 179.629 176.870 -0.047 0.000 1.075 101 L CA 2.280 57.147 54.840 0.045 0.000 0.767 101 L CB -0.795 41.277 42.059 0.022 0.000 0.890 101 L HN 0.505 nan 8.230 nan 0.000 0.434 102 R N -0.461 119.967 120.500 -0.120 0.000 2.153 102 R HA -0.239 4.101 4.340 -0.000 0.000 0.252 102 R C 2.195 178.556 176.300 0.102 0.000 1.158 102 R CA 2.218 58.269 56.100 -0.082 0.000 0.975 102 R CB -0.238 29.977 30.300 -0.142 0.000 0.871 102 R HN 0.399 nan 8.270 nan 0.000 0.450 103 W N 0.664 121.955 121.300 -0.016 0.000 2.418 103 W HA -0.015 4.645 4.660 -0.000 0.000 0.292 103 W C 2.034 178.568 176.519 0.025 0.000 1.213 103 W CA 0.400 57.747 57.345 0.003 0.000 1.283 103 W CB -0.918 28.551 29.460 0.014 0.000 1.119 103 W HN 0.113 nan 8.180 nan 0.000 0.542 104 L N -0.214 121.178 121.223 0.282 0.000 1.932 104 L HA -0.251 4.089 4.340 -0.000 0.000 0.217 104 L C 2.236 179.207 176.870 0.167 0.000 1.077 104 L CA 1.321 56.322 54.840 0.268 0.000 0.765 104 L CB -1.706 40.622 42.059 0.448 0.000 0.888 104 L HN -0.319 nan 8.230 nan 0.000 0.433 105 V N -0.523 119.388 119.914 -0.005 0.000 2.944 105 V HA -0.305 3.815 4.120 -0.000 0.000 0.265 105 V C 2.328 178.416 176.094 -0.009 0.000 1.125 105 V CA 1.562 63.799 62.300 -0.105 0.000 1.145 105 V CB -0.660 30.950 31.823 -0.354 0.000 0.725 105 V HN 0.491 nan 8.190 nan 0.000 0.510 106 Q N -0.787 119.044 119.800 0.051 0.000 2.107 106 Q HA 0.041 4.381 4.340 -0.000 0.000 0.195 106 Q C 2.417 178.453 176.000 0.061 0.000 0.964 106 Q CA 1.115 56.957 55.803 0.064 0.000 0.833 106 Q CB -0.146 28.665 28.738 0.120 0.000 0.910 106 Q HN 0.620 nan 8.270 nan 0.000 0.465 107 A N 0.888 123.758 122.820 0.082 0.000 1.972 107 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 107 A C 2.162 179.789 177.584 0.072 0.000 1.169 107 A CA 1.509 53.582 52.037 0.060 0.000 0.635 107 A CB -0.703 18.338 19.000 0.069 0.000 0.810 107 A HN 0.452 nan 8.150 nan 0.000 0.446 108 A N 0.843 123.722 122.820 0.098 0.000 1.841 108 A HA -0.228 4.093 4.320 -0.000 0.000 0.216 108 A C 1.693 179.319 177.584 0.069 0.000 1.199 108 A CA 1.693 53.792 52.037 0.104 0.000 0.621 108 A CB -0.784 18.297 19.000 0.136 0.000 0.835 108 A HN 0.524 nan 8.150 nan 0.000 0.445 109 N N 0.018 118.749 118.700 0.051 0.000 2.666 109 N HA -0.083 4.657 4.740 -0.000 0.000 0.194 109 N C 1.118 176.645 175.510 0.029 0.000 1.220 109 N CA 0.541 53.611 53.050 0.034 0.000 0.928 109 N CB -0.017 38.482 38.487 0.020 0.000 0.997 109 N HN 0.478 nan 8.380 nan 0.000 0.447 110 Q N -0.056 119.764 119.800 0.033 0.000 2.384 110 Q HA 0.164 4.504 4.340 -0.000 0.000 0.207 110 Q C 0.590 176.606 176.000 0.026 0.000 0.904 110 Q CA 0.105 55.922 55.803 0.024 0.000 0.933 110 Q CB 0.711 29.459 28.738 0.016 0.000 1.077 110 Q HN 0.375 nan 8.270 nan 0.000 0.522 111 R N 0.795 121.318 120.500 0.038 0.000 2.652 111 R HA 0.116 4.456 4.340 -0.000 0.000 0.272 111 R C -1.205 175.117 176.300 0.037 0.000 1.162 111 R CA -1.122 55.004 56.100 0.044 0.000 1.199 111 R CB -0.109 30.230 30.300 0.065 0.000 1.166 111 R HN -0.026 nan 8.270 nan 0.000 0.597 112 P HA 0.001 nan 4.420 nan 0.000 0.228 112 P C -0.646 176.677 177.300 0.037 0.000 1.166 112 P CA 0.535 63.656 63.100 0.035 0.000 0.812 112 P CB 0.268 31.989 31.700 0.035 0.000 0.857 113 E N 1.386 121.616 120.200 0.050 0.000 2.653 113 E HA -0.108 4.242 4.350 -0.000 0.000 0.264 113 E C 1.141 177.754 176.600 0.021 0.000 0.949 113 E CA 0.532 56.957 56.400 0.040 0.000 0.953 113 E CB 0.727 30.447 29.700 0.034 0.000 0.925 113 E HN 0.296 nan 8.360 nan 0.000 0.475 114 R N 2.179 122.688 120.500 0.015 0.000 2.048 114 R HA 0.006 4.346 4.340 -0.000 0.000 0.224 114 R C 1.150 177.452 176.300 0.003 0.000 1.163 114 R CA 0.215 56.321 56.100 0.010 0.000 0.956 114 R CB -0.086 30.220 30.300 0.010 0.000 0.849 114 R HN 0.322 nan 8.270 nan 0.000 0.435 115 R N 1.881 122.378 120.500 -0.005 0.000 2.474 115 R HA -0.017 4.323 4.340 -0.000 0.000 0.339 115 R C 0.998 177.289 176.300 -0.015 0.000 1.033 115 R CA 0.188 56.281 56.100 -0.011 0.000 0.997 115 R CB 0.388 30.675 30.300 -0.021 0.000 0.963 115 R HN 0.308 nan 8.270 nan 0.000 0.438 116 A N 4.820 127.640 122.820 -0.000 0.000 1.906 116 A HA -0.372 3.948 4.320 -0.000 0.000 0.222 116 A C 2.187 179.778 177.584 0.011 0.000 1.282 116 A CA 2.409 54.452 52.037 0.010 0.000 0.675 116 A CB -1.144 17.866 19.000 0.018 0.000 0.838 116 A HN 0.909 nan 8.150 nan 0.000 0.469 117 A N -1.225 121.598 122.820 0.004 0.000 1.978 117 A HA 0.023 4.343 4.320 -0.000 0.000 0.220 117 A C 2.237 179.789 177.584 -0.052 0.000 1.170 117 A CA 1.905 53.942 52.037 0.000 0.000 0.636 117 A CB -0.959 18.036 19.000 -0.007 0.000 0.810 117 A HN 0.547 nan 8.150 nan 0.000 0.448 118 V N 0.057 119.907 119.914 -0.106 0.000 2.255 118 V HA -0.334 3.786 4.120 -0.000 0.000 0.247 118 V C 2.572 178.523 176.094 -0.239 0.000 1.051 118 V CA 2.342 64.482 62.300 -0.267 0.000 1.018 118 V CB -0.878 30.792 31.823 -0.255 0.000 0.641 118 V HN 0.569 nan 8.190 nan 0.000 0.445 119 R N -0.253 120.201 120.500 -0.078 0.000 2.171 119 R HA -0.222 4.118 4.340 -0.000 0.000 0.232 119 R C 2.254 178.598 176.300 0.074 0.000 1.116 119 R CA 2.436 58.548 56.100 0.020 0.000 0.901 119 R CB -0.814 29.514 30.300 0.045 0.000 0.850 119 R HN 0.403 nan 8.270 nan 0.000 0.431 120 I N 0.693 121.327 120.570 0.108 0.000 2.143 120 I HA -0.376 3.794 4.170 -0.000 0.000 0.245 120 I C 2.715 178.931 176.117 0.165 0.000 1.068 120 I CA 1.625 63.044 61.300 0.200 0.000 1.326 120 I CB -0.626 37.541 38.000 0.277 0.000 1.028 120 I HN 0.369 nan 8.210 nan 0.000 0.412 121 A N 0.154 123.016 122.820 0.070 0.000 1.851 121 A HA -0.267 4.053 4.320 -0.000 0.000 0.216 121 A C 2.111 179.786 177.584 0.152 0.000 1.195 121 A CA 1.914 53.979 52.037 0.046 0.000 0.622 121 A CB -1.338 17.629 19.000 -0.055 0.000 0.831 121 A HN 0.524 nan 8.150 nan 0.000 0.444 122 H N -1.868 117.237 119.070 0.058 0.000 2.491 122 H HA -0.079 4.477 4.556 -0.000 0.000 0.290 122 H C 2.126 177.494 175.328 0.066 0.000 1.050 122 H CA 0.953 57.032 56.048 0.052 0.000 1.309 122 H CB 0.270 30.057 29.762 0.043 0.000 1.392 122 H HN 0.586 nan 8.280 nan 0.000 0.554 123 E N 1.269 121.595 120.200 0.210 0.000 2.076 123 E HA -0.080 4.270 4.350 -0.000 0.000 0.190 123 E C 2.092 178.791 176.600 0.165 0.000 0.979 123 E CA 0.572 57.077 56.400 0.175 0.000 0.807 123 E CB -0.189 29.623 29.700 0.187 0.000 0.761 123 E HN 0.401 nan 8.360 nan 0.000 0.454 124 L N -0.101 121.228 121.223 0.178 0.000 2.042 124 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 124 L C 2.666 179.605 176.870 0.114 0.000 1.076 124 L CA 1.387 56.322 54.840 0.158 0.000 0.749 124 L CB -0.537 41.617 42.059 0.159 0.000 0.893 124 L HN 0.244 nan 8.230 nan 0.000 0.432 125 M N -0.230 119.437 119.600 0.112 0.000 2.084 125 M HA -0.264 4.216 4.480 -0.000 0.000 0.259 125 M C 1.909 178.245 176.300 0.061 0.000 1.072 125 M CA 2.034 57.383 55.300 0.080 0.000 1.107 125 M CB -0.764 31.885 32.600 0.081 0.000 1.299 125 M HN 0.143 nan 8.290 nan 0.000 0.413 126 D N 0.604 121.042 120.400 0.063 0.000 2.172 126 D HA -0.154 4.486 4.640 -0.000 0.000 0.196 126 D C 1.817 178.147 176.300 0.050 0.000 0.999 126 D CA 1.762 55.789 54.000 0.045 0.000 0.856 126 D CB -0.190 40.640 40.800 0.050 0.000 0.934 126 D HN 0.405 nan 8.370 nan 0.000 0.453 127 A N 0.962 123.824 122.820 0.070 0.000 1.821 127 A HA -0.021 4.299 4.320 -0.000 0.000 0.215 127 A C 2.350 179.962 177.584 0.047 0.000 1.216 127 A CA 2.442 54.520 52.037 0.068 0.000 0.615 127 A CB -1.399 17.657 19.000 0.094 0.000 0.862 127 A HN 0.219 nan 8.150 nan 0.000 0.450 128 A N -0.972 121.874 122.820 0.044 0.000 1.940 128 A HA -0.299 4.021 4.320 -0.000 0.000 0.221 128 A C 2.061 179.659 177.584 0.024 0.000 1.190 128 A CA 2.389 54.443 52.037 0.028 0.000 0.647 128 A CB -0.700 18.319 19.000 0.033 0.000 0.821 128 A HN 0.633 nan 8.150 nan 0.000 0.457 129 E N -1.313 118.903 120.200 0.027 0.000 2.000 129 E HA -0.044 4.306 4.350 -0.000 0.000 0.199 129 E C 1.513 178.123 176.600 0.017 0.000 1.011 129 E CA 1.916 58.328 56.400 0.019 0.000 0.836 129 E CB -0.368 29.342 29.700 0.016 0.000 0.778 129 E HN 0.724 nan 8.360 nan 0.000 0.462 130 G N 0.365 109.177 108.800 0.020 0.000 4.470 130 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.220 130 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.220 130 G C 0.130 175.039 174.900 0.016 0.000 0.780 130 G CA 0.269 45.380 45.100 0.017 0.000 0.977 130 G HN 0.328 nan 8.290 nan 0.000 0.749 131 K N 0.317 120.728 120.400 0.017 0.000 2.137 131 K HA 0.856 5.176 4.320 -0.000 0.000 0.251 131 K C 0.417 177.028 176.600 0.019 0.000 1.048 131 K CA -0.000 56.294 56.287 0.012 0.000 0.873 131 K CB 1.275 33.778 32.500 0.005 0.000 1.442 131 K HN 1.681 nan 8.250 nan 0.000 0.467 132 G N -1.392 107.414 108.800 0.011 0.000 2.699 132 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.686 132 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.686 132 G C 0.702 175.605 174.900 0.005 0.000 1.301 132 G CA 0.274 45.383 45.100 0.016 0.000 0.816 132 G HN 0.941 nan 8.290 nan 0.000 0.595 133 G N 0.068 108.869 108.800 0.002 0.000 2.517 133 G HA2 0.172 4.132 3.960 -0.000 0.000 0.222 133 G HA3 0.172 4.132 3.960 -0.000 0.000 0.222 133 G C 1.994 176.871 174.900 -0.039 0.000 1.109 133 G CA 3.004 48.089 45.100 -0.026 0.000 0.746 133 G HN 2.055 nan 8.290 nan 0.000 0.576 134 A N 0.803 123.634 122.820 0.020 0.000 1.823 134 A HA 0.009 4.329 4.320 -0.000 0.000 0.214 134 A C 2.718 180.319 177.584 0.030 0.000 1.227 134 A CA 2.962 55.038 52.037 0.064 0.000 0.616 134 A CB -1.255 17.817 19.000 0.120 0.000 0.874 134 A HN 0.992 nan 8.150 nan 0.000 0.455 135 V N -1.588 118.355 119.914 0.048 0.000 2.794 135 V HA -0.250 3.870 4.120 -0.000 0.000 0.260 135 V C 2.099 178.182 176.094 -0.020 0.000 1.103 135 V CA 2.607 64.928 62.300 0.036 0.000 1.125 135 V CB -0.995 30.848 31.823 0.034 0.000 0.702 135 V HN 0.535 nan 8.190 nan 0.000 0.494 136 K N 1.878 122.246 120.400 -0.053 0.000 1.965 136 K HA -0.216 4.104 4.320 -0.000 0.000 0.214 136 K C 2.269 178.772 176.600 -0.161 0.000 1.046 136 K CA 2.412 58.647 56.287 -0.086 0.000 0.944 136 K CB -0.626 31.824 32.500 -0.084 0.000 0.726 136 K HN 0.561 nan 8.250 nan 0.000 0.441 137 K N 0.856 121.087 120.400 -0.282 0.000 2.286 137 K HA -0.186 4.134 4.320 -0.000 0.000 0.203 137 K C 2.107 178.374 176.600 -0.556 0.000 1.045 137 K CA 1.347 57.327 56.287 -0.512 0.000 0.935 137 K CB 0.002 31.974 32.500 -0.879 0.000 0.737 137 K HN 0.034 nan 8.250 nan 0.000 0.460 138 K N 1.388 121.603 120.400 -0.309 0.000 1.979 138 K HA -0.125 4.195 4.320 -0.000 0.000 0.213 138 K C 1.293 177.890 176.600 -0.004 0.000 1.036 138 K CA 1.683 57.961 56.287 -0.016 0.000 0.954 138 K CB -0.269 32.328 32.500 0.162 0.000 0.743 138 K HN 0.167 nan 8.250 nan 0.000 0.443 139 E N 0.699 120.896 120.200 -0.004 0.000 2.492 139 E HA -0.186 4.164 4.350 -0.000 0.000 0.204 139 E C 0.707 177.292 176.600 -0.025 0.000 1.073 139 E CA 0.826 57.225 56.400 -0.003 0.000 0.887 139 E CB -0.045 29.652 29.700 -0.004 0.000 0.813 139 E HN 0.352 nan 8.360 nan 0.000 0.562 140 D N -1.011 119.351 120.400 -0.063 0.000 2.367 140 D HA -0.008 4.632 4.640 -0.000 0.000 0.207 140 D C 1.437 177.706 176.300 -0.051 0.000 1.034 140 D CA 0.141 54.098 54.000 -0.071 0.000 0.861 140 D CB 0.636 41.366 40.800 -0.116 0.000 0.943 140 D HN -0.068 nan 8.370 nan 0.000 0.515 141 V N 0.110 120.008 119.914 -0.027 0.000 2.521 141 V HA -0.022 4.098 4.120 -0.000 0.000 0.239 141 V C 2.042 178.157 176.094 0.036 0.000 1.053 141 V CA 0.833 63.147 62.300 0.023 0.000 1.073 141 V CB -0.261 31.625 31.823 0.105 0.000 0.746 141 V HN 0.104 nan 8.190 nan 0.000 0.476 142 E N 0.664 120.889 120.200 0.042 0.000 2.065 142 E HA -0.287 4.063 4.350 -0.000 0.000 0.201 142 E C 2.346 178.956 176.600 0.016 0.000 1.016 142 E CA 1.665 58.085 56.400 0.033 0.000 0.818 142 E CB -0.278 29.441 29.700 0.031 0.000 0.749 142 E HN 0.489 nan 8.360 nan 0.000 0.453 143 R N -0.027 120.477 120.500 0.007 0.000 2.127 143 R HA -0.153 4.187 4.340 -0.000 0.000 0.238 143 R C 2.277 178.578 176.300 0.002 0.000 1.134 143 R CA 1.373 57.473 56.100 -0.000 0.000 0.975 143 R CB -0.279 30.017 30.300 -0.008 0.000 0.865 143 R HN 0.186 nan 8.270 nan 0.000 0.447 144 M N 0.620 120.225 119.600 0.008 0.000 2.099 144 M HA -0.040 4.440 4.480 -0.000 0.000 0.262 144 M C 1.025 177.339 176.300 0.023 0.000 1.067 144 M CA 1.321 56.630 55.300 0.015 0.000 1.124 144 M CB -0.022 32.590 32.600 0.020 0.000 1.353 144 M HN 0.141 nan 8.290 nan 0.000 0.410 145 A N -0.711 122.123 122.820 0.023 0.000 2.260 145 A HA 0.185 4.505 4.320 -0.000 0.000 0.278 145 A C 1.034 178.622 177.584 0.007 0.000 1.269 145 A CA 0.102 52.152 52.037 0.022 0.000 0.824 145 A CB -0.083 18.928 19.000 0.018 0.000 1.238 145 A HN 0.544 nan 8.150 nan 0.000 0.507 146 E N -3.100 117.099 120.200 -0.002 0.000 3.562 146 E HA -0.303 4.047 4.350 -0.000 0.000 0.298 146 E C 0.734 177.320 176.600 -0.022 0.000 0.830 146 E CA 1.529 57.920 56.400 -0.015 0.000 1.013 146 E CB -1.440 28.255 29.700 -0.009 0.000 1.510 146 E HN 1.114 nan 8.360 nan 0.000 0.463 147 A N -0.573 122.237 122.820 -0.016 0.000 2.456 147 A HA 0.220 4.540 4.320 -0.000 0.000 0.237 147 A C 1.005 178.570 177.584 -0.031 0.000 1.217 147 A CA 0.194 52.219 52.037 -0.019 0.000 0.962 147 A CB 0.441 19.440 19.000 -0.002 0.000 1.079 147 A HN 0.171 nan 8.150 nan 0.000 0.536 148 N N -0.619 118.063 118.700 -0.032 0.000 2.232 148 N HA 0.076 4.816 4.740 -0.000 0.000 0.240 148 N C 0.804 176.235 175.510 -0.131 0.000 1.307 148 N CA -0.201 52.810 53.050 -0.066 0.000 0.859 148 N CB 0.359 38.930 38.487 0.139 0.000 1.260 148 N HN 0.422 nan 8.380 nan 0.000 0.501 149 R N 1.369 121.808 120.500 -0.102 0.000 2.397 149 R HA 0.040 4.380 4.340 -0.000 0.000 0.213 149 R C 0.910 177.121 176.300 -0.149 0.000 1.102 149 R CA 0.510 56.562 56.100 -0.080 0.000 1.040 149 R CB 0.013 30.278 30.300 -0.058 0.000 0.844 149 R HN 0.072 nan 8.270 nan 0.000 0.478 150 A N -0.094 122.521 122.820 -0.341 0.000 2.310 150 A HA 0.005 4.325 4.320 -0.000 0.000 0.230 150 A C -0.132 177.137 177.584 -0.525 0.000 1.294 150 A CA 0.114 51.872 52.037 -0.466 0.000 0.898 150 A CB -0.216 18.440 19.000 -0.574 0.000 0.917 150 A HN 0.500 nan 8.150 nan 0.000 0.491 151 Y N -2.124 118.224 120.300 0.080 0.000 2.750 151 Y HA 0.324 4.874 4.550 -0.000 0.000 0.247 151 Y C 1.618 177.529 175.900 0.020 0.000 1.098 151 Y CA -0.114 58.001 58.100 0.026 0.000 1.120 151 Y CB 0.363 38.794 38.460 -0.048 0.000 1.210 151 Y HN 0.300 nan 8.280 nan 0.000 0.601 152 A N -0.170 122.780 122.820 0.217 0.000 2.209 152 A HA -0.145 4.175 4.320 -0.000 0.000 0.212 152 A C 1.679 179.361 177.584 0.163 0.000 1.158 152 A CA 1.325 53.437 52.037 0.125 0.000 0.742 152 A CB -0.656 18.383 19.000 0.064 0.000 0.790 152 A HN 0.646 nan 8.150 nan 0.000 0.472 153 H N -3.429 115.619 119.070 -0.038 0.000 2.563 153 H HA 0.098 4.654 4.556 -0.000 0.000 0.264 153 H C 0.270 175.704 175.328 0.176 0.000 0.957 153 H CA 0.117 56.162 56.048 -0.005 0.000 1.173 153 H CB -0.618 29.082 29.762 -0.102 0.000 1.420 153 H HN 0.668 nan 8.280 nan 0.000 0.551 154 Y N 1.612 121.740 120.300 -0.287 0.000 2.801 154 Y HA 0.256 4.806 4.550 -0.000 0.000 0.318 154 Y C 1.198 177.054 175.900 -0.074 0.000 1.073 154 Y CA -1.117 56.830 58.100 -0.254 0.000 1.360 154 Y CB 0.486 38.691 38.460 -0.426 0.000 1.220 154 Y HN -0.047 nan 8.280 nan 0.000 0.536 155 R N 0.515 121.099 120.500 0.140 0.000 2.401 155 R HA -0.167 4.173 4.340 -0.000 0.000 0.198 155 R C 0.228 176.661 176.300 0.221 0.000 0.980 155 R CA 1.525 57.681 56.100 0.092 0.000 0.839 155 R CB -0.468 29.901 30.300 0.116 0.000 0.717 155 R HN 0.496 nan 8.270 nan 0.000 0.464 156 W N 0.000 121.308 121.300 0.014 0.000 2.388 156 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 156 W CA 0.000 57.341 57.345 -0.006 0.000 1.226 156 W CB 0.000 29.459 29.460 -0.002 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535