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 3pyn_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 0.000 177.589 177.584 0.009 0.000 1.274 2 A CA 0.000 52.040 52.037 0.006 0.000 0.836 2 A CB 0.000 19.002 19.000 0.003 0.000 0.831 3 R N -0.365 120.140 120.500 0.008 0.000 2.161 3 R HA 0.070 4.410 4.340 -0.000 0.000 0.213 3 R C 2.050 178.356 176.300 0.010 0.000 1.055 3 R CA 1.037 57.143 56.100 0.010 0.000 0.996 3 R CB 0.003 30.308 30.300 0.008 0.000 0.901 3 R HN 0.734 nan 8.270 nan 0.000 0.456 4 R N 0.012 120.516 120.500 0.007 0.000 2.062 4 R HA 0.072 4.412 4.340 -0.000 0.000 0.213 4 R C 0.511 176.814 176.300 0.005 0.000 1.214 4 R CA 0.623 56.726 56.100 0.006 0.000 0.951 4 R CB -0.226 30.076 30.300 0.004 0.000 0.804 4 R HN -0.111 nan 8.270 nan 0.000 0.473 5 R N 0.829 121.332 120.500 0.004 0.000 2.577 5 R HA 0.131 4.471 4.340 -0.000 0.000 0.269 5 R C 1.180 177.482 176.300 0.003 0.000 1.084 5 R CA 0.141 56.243 56.100 0.002 0.000 1.163 5 R CB 0.271 30.571 30.300 0.001 0.000 1.100 5 R HN 0.184 nan 8.270 nan 0.000 0.547 6 R N 1.090 121.590 120.500 0.001 0.000 2.276 6 R HA 0.127 4.467 4.340 -0.000 0.000 0.203 6 R C -0.573 175.726 176.300 -0.001 0.000 1.017 6 R CA 0.958 57.058 56.100 -0.000 0.000 1.010 6 R CB 0.051 30.349 30.300 -0.003 0.000 0.900 6 R HN 0.739 nan 8.270 nan 0.000 0.469 7 A N 1.879 124.698 122.820 -0.002 0.000 1.554 7 A HA -0.177 4.143 4.320 -0.000 0.000 0.210 7 A C -0.581 177.000 177.584 -0.005 0.000 1.250 7 A CA 0.650 52.685 52.037 -0.003 0.000 0.617 7 A CB -1.029 17.969 19.000 -0.003 0.000 1.224 7 A HN 0.604 nan 8.150 nan 0.000 0.190 8 E N 1.283 121.480 120.200 -0.005 0.000 2.390 8 E HA 0.369 4.719 4.350 -0.000 0.000 0.261 8 E C 0.785 177.381 176.600 -0.007 0.000 1.076 8 E CA -0.395 56.001 56.400 -0.006 0.000 0.905 8 E CB 0.757 30.454 29.700 -0.005 0.000 0.984 8 E HN 0.632 nan 8.360 nan 0.000 0.427 9 V N 2.044 121.953 119.914 -0.008 0.000 3.139 9 V HA -0.041 4.079 4.120 -0.000 0.000 0.307 9 V C 0.816 176.906 176.094 -0.008 0.000 1.095 9 V CA 0.092 62.386 62.300 -0.010 0.000 1.160 9 V CB 0.378 32.195 31.823 -0.010 0.000 1.003 9 V HN 0.638 nan 8.190 nan 0.000 0.489 10 R N 2.370 122.865 120.500 -0.009 0.000 2.308 10 R HA 0.178 4.518 4.340 -0.000 0.000 0.325 10 R C 0.092 176.389 176.300 -0.006 0.000 1.161 10 R CA -0.522 55.573 56.100 -0.008 0.000 1.022 10 R CB 0.094 30.388 30.300 -0.010 0.000 1.091 10 R HN 0.737 nan 8.270 nan 0.000 0.497 11 Q N 5.215 125.014 119.800 -0.003 0.000 2.283 11 Q HA 0.025 4.365 4.340 -0.000 0.000 0.269 11 Q C -0.356 175.645 176.000 0.002 0.000 1.187 11 Q CA 0.148 55.951 55.803 0.000 0.000 0.922 11 Q CB 0.162 28.901 28.738 0.002 0.000 1.323 11 Q HN 0.594 nan 8.270 nan 0.000 0.432 12 L N 0.731 121.955 121.223 0.002 0.000 2.475 12 L HA 0.421 4.761 4.340 -0.000 0.000 0.253 12 L C 0.209 177.085 176.870 0.009 0.000 1.198 12 L CA -1.001 53.841 54.840 0.003 0.000 0.814 12 L CB 0.583 42.641 42.059 -0.000 0.000 1.134 12 L HN 0.538 nan 8.230 nan 0.000 0.478 13 Q N 1.200 121.006 119.800 0.011 0.000 2.296 13 Q HA 0.324 4.664 4.340 -0.000 0.000 0.262 13 Q C -2.266 173.749 176.000 0.026 0.000 0.981 13 Q CA -1.704 54.110 55.803 0.018 0.000 0.905 13 Q CB 0.910 29.660 28.738 0.020 0.000 1.186 13 Q HN 0.485 nan 8.270 nan 0.000 0.399 14 P HA -0.091 nan 4.420 nan 0.000 0.270 14 P C -0.831 176.505 177.300 0.060 0.000 1.227 14 P CA -0.162 62.964 63.100 0.044 0.000 0.788 14 P CB 0.435 32.161 31.700 0.044 0.000 0.926 15 D N 0.313 120.762 120.400 0.082 0.000 2.472 15 D HA -0.025 4.615 4.640 -0.000 0.000 0.237 15 D C 0.576 176.958 176.300 0.136 0.000 1.141 15 D CA 0.432 54.510 54.000 0.129 0.000 0.875 15 D CB 0.329 41.242 40.800 0.189 0.000 1.192 15 D HN 0.217 nan 8.370 nan 0.000 0.450 16 L N 2.812 124.130 121.223 0.159 0.000 2.653 16 L HA 0.119 4.459 4.340 -0.000 0.000 0.231 16 L C 0.986 177.909 176.870 0.088 0.000 1.153 16 L CA -0.246 54.659 54.840 0.108 0.000 0.933 16 L CB 0.291 42.406 42.059 0.092 0.000 1.175 16 L HN 0.258 nan 8.230 nan 0.000 0.473 17 V N -2.811 117.193 119.914 0.149 0.000 3.180 17 V HA 0.021 4.141 4.120 -0.000 0.000 0.246 17 V C 1.077 177.099 176.094 -0.121 0.000 1.545 17 V CA 0.255 62.553 62.300 -0.004 0.000 1.138 17 V CB 0.371 32.193 31.823 -0.002 0.000 0.978 17 V HN 0.181 nan 8.190 nan 0.000 0.437 18 Y N 0.870 121.245 120.300 0.126 0.000 2.607 18 Y HA 0.589 5.139 4.550 -0.000 0.000 0.276 18 Y C 1.673 177.613 175.900 0.066 0.000 1.117 18 Y CA 0.537 58.693 58.100 0.094 0.000 1.273 18 Y CB 0.617 39.145 38.460 0.112 0.000 1.282 18 Y HN 0.267 nan 8.280 nan 0.000 0.514 19 G N 1.401 110.335 108.800 0.223 0.000 2.742 19 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.257 19 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.257 19 G C -1.114 173.859 174.900 0.122 0.000 1.143 19 G CA 0.012 45.193 45.100 0.135 0.000 1.064 19 G HN 0.267 nan 8.290 nan 0.000 0.529 20 D N -0.276 120.193 120.400 0.114 0.000 2.871 20 D HA 0.293 4.933 4.640 -0.000 0.000 0.209 20 D C 1.424 177.760 176.300 0.060 0.000 1.292 20 D CA 0.176 54.226 54.000 0.083 0.000 0.869 20 D CB 1.636 42.489 40.800 0.089 0.000 1.663 20 D HN 0.685 nan 8.370 nan 0.000 0.557 21 V N 2.488 122.432 119.914 0.049 0.000 2.515 21 V HA -0.115 4.005 4.120 -0.000 0.000 0.250 21 V C 2.317 178.434 176.094 0.037 0.000 1.058 21 V CA 1.024 63.345 62.300 0.035 0.000 1.064 21 V CB -0.739 31.102 31.823 0.029 0.000 0.675 21 V HN 0.528 nan 8.190 nan 0.000 0.461 22 L N 0.414 121.674 121.223 0.063 0.000 2.083 22 L HA -0.057 4.283 4.340 -0.000 0.000 0.209 22 L C 2.452 179.408 176.870 0.144 0.000 1.083 22 L CA 1.936 56.844 54.840 0.113 0.000 0.752 22 L CB -0.610 41.534 42.059 0.142 0.000 0.899 22 L HN 0.181 nan 8.230 nan 0.000 0.433 23 V N -0.372 119.551 119.914 0.016 0.000 2.307 23 V HA -0.279 3.841 4.120 -0.000 0.000 0.245 23 V C 2.661 178.558 176.094 -0.329 0.000 1.045 23 V CA 2.062 64.175 62.300 -0.312 0.000 1.024 23 V CB -1.193 30.410 31.823 -0.367 0.000 0.651 23 V HN 0.733 nan 8.190 nan 0.000 0.449 24 T N -0.676 113.793 114.554 -0.142 0.000 2.788 24 T HA -0.169 4.181 4.350 -0.000 0.000 0.268 24 T C 1.955 176.608 174.700 -0.079 0.000 1.044 24 T CA 1.458 63.496 62.100 -0.103 0.000 1.139 24 T CB -0.591 68.263 68.868 -0.024 0.000 0.867 24 T HN 0.467 nan 8.240 nan 0.000 0.454 25 A N 0.857 123.661 122.820 -0.026 0.000 1.940 25 A HA 0.055 4.375 4.320 -0.000 0.000 0.219 25 A C 2.037 179.618 177.584 -0.006 0.000 1.176 25 A CA 1.419 53.453 52.037 -0.006 0.000 0.631 25 A CB -1.154 17.862 19.000 0.026 0.000 0.814 25 A HN 0.529 nan 8.150 nan 0.000 0.446 26 F N 0.833 120.701 119.950 -0.137 0.000 2.186 26 F HA -0.145 4.382 4.527 -0.000 0.000 0.299 26 F C 1.957 177.624 175.800 -0.222 0.000 1.090 26 F CA 1.333 59.249 58.000 -0.140 0.000 1.307 26 F CB 0.003 38.919 39.000 -0.140 0.000 1.019 26 F HN 0.143 nan 8.300 nan 0.000 0.489 27 I N 0.648 121.107 120.570 -0.185 0.000 2.208 27 I HA -0.326 3.844 4.170 -0.000 0.000 0.245 27 I C 1.923 177.946 176.117 -0.157 0.000 1.097 27 I CA 1.237 62.426 61.300 -0.184 0.000 1.363 27 I CB -1.687 36.222 38.000 -0.151 0.000 1.051 27 I HN 0.241 nan 8.210 nan 0.000 0.413 28 N N 1.538 120.158 118.700 -0.133 0.000 2.120 28 N HA -0.163 4.577 4.740 -0.000 0.000 0.188 28 N C 1.677 177.103 175.510 -0.139 0.000 1.024 28 N CA 1.081 54.068 53.050 -0.106 0.000 0.852 28 N CB -0.275 38.166 38.487 -0.077 0.000 1.003 28 N HN 0.394 nan 8.380 nan 0.000 0.424 29 K N 0.905 121.180 120.400 -0.208 0.000 2.148 29 K HA 0.023 4.343 4.320 -0.000 0.000 0.204 29 K C 1.896 178.347 176.600 -0.248 0.000 1.050 29 K CA 0.469 56.614 56.287 -0.237 0.000 0.942 29 K CB -0.229 32.081 32.500 -0.318 0.000 0.724 29 K HN 0.230 nan 8.250 nan 0.000 0.446 30 I N 0.969 121.357 120.570 -0.303 0.000 2.439 30 I HA -0.052 4.118 4.170 -0.000 0.000 0.251 30 I C 1.480 177.535 176.117 -0.104 0.000 1.139 30 I CA 0.276 61.452 61.300 -0.206 0.000 1.438 30 I CB -0.806 37.089 38.000 -0.176 0.000 1.085 30 I HN 0.191 nan 8.210 nan 0.000 0.427 31 M N 3.018 122.561 119.600 -0.095 0.000 2.574 31 M HA -0.028 4.452 4.480 -0.000 0.000 0.349 31 M C -0.046 176.228 176.300 -0.042 0.000 1.735 31 M CA 0.601 55.870 55.300 -0.051 0.000 1.178 31 M CB -0.126 32.447 32.600 -0.047 0.000 2.070 31 M HN 0.062 nan 8.290 nan 0.000 0.460 32 R N 4.565 125.049 120.500 -0.026 0.000 2.265 32 R HA 0.184 4.524 4.340 -0.000 0.000 0.319 32 R C -0.254 176.039 176.300 -0.011 0.000 1.006 32 R CA -0.581 55.507 56.100 -0.020 0.000 0.880 32 R CB 0.740 31.032 30.300 -0.013 0.000 1.077 32 R HN 0.731 nan 8.270 nan 0.000 0.454 33 D N 1.911 122.304 120.400 -0.012 0.000 2.870 33 D HA -0.156 4.484 4.640 -0.000 0.000 0.228 33 D C 0.484 176.780 176.300 -0.006 0.000 1.147 33 D CA 1.686 55.682 54.000 -0.008 0.000 0.757 33 D CB -1.163 39.635 40.800 -0.003 0.000 1.091 33 D HN 1.094 nan 8.370 nan 0.000 0.429 34 G N 0.402 109.196 108.800 -0.009 0.000 2.314 34 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.292 34 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.292 34 G C 0.100 175.000 174.900 0.000 0.000 1.059 34 G CA 0.491 45.587 45.100 -0.006 0.000 0.982 34 G HN 0.457 nan 8.290 nan 0.000 0.505 35 K N 0.064 120.465 120.400 0.002 0.000 2.602 35 K HA 0.252 4.572 4.320 -0.000 0.000 0.201 35 K C 1.419 178.030 176.600 0.018 0.000 1.070 35 K CA -0.444 55.850 56.287 0.012 0.000 1.026 35 K CB 1.016 33.525 32.500 0.015 0.000 1.534 35 K HN 0.304 nan 8.250 nan 0.000 0.560 36 K N 1.571 121.982 120.400 0.018 0.000 2.032 36 K HA -0.170 4.150 4.320 -0.000 0.000 0.209 36 K C 1.174 177.806 176.600 0.054 0.000 1.048 36 K CA 1.468 57.771 56.287 0.026 0.000 0.927 36 K CB 0.166 32.680 32.500 0.024 0.000 0.712 36 K HN 0.330 nan 8.250 nan 0.000 0.441 37 N N 1.229 119.963 118.700 0.056 0.000 2.223 37 N HA -0.175 4.565 4.740 -0.000 0.000 0.185 37 N C 1.804 177.366 175.510 0.086 0.000 1.016 37 N CA 0.922 54.017 53.050 0.075 0.000 0.863 37 N CB -0.200 38.320 38.487 0.055 0.000 0.983 37 N HN 0.195 nan 8.380 nan 0.000 0.429 38 L N 1.167 122.429 121.223 0.065 0.000 2.027 38 L HA 0.021 4.361 4.340 -0.000 0.000 0.206 38 L C 2.160 179.081 176.870 0.085 0.000 1.074 38 L CA 1.590 56.470 54.840 0.066 0.000 0.745 38 L CB -0.885 41.202 42.059 0.045 0.000 0.898 38 L HN 0.062 nan 8.230 nan 0.000 0.433 39 A N -0.482 122.381 122.820 0.072 0.000 1.969 39 A HA 0.012 4.332 4.320 -0.000 0.000 0.218 39 A C 2.434 180.094 177.584 0.127 0.000 1.169 39 A CA 1.527 53.610 52.037 0.076 0.000 0.635 39 A CB -1.101 17.913 19.000 0.023 0.000 0.810 39 A HN 0.591 nan 8.150 nan 0.000 0.445 40 A N -0.054 122.854 122.820 0.146 0.000 1.851 40 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 40 A C 2.285 180.101 177.584 0.388 0.000 1.195 40 A CA 1.830 54.013 52.037 0.244 0.000 0.622 40 A CB -0.607 18.578 19.000 0.309 0.000 0.831 40 A HN 0.513 nan 8.150 nan 0.000 0.444 41 R N -0.375 120.323 120.500 0.331 0.000 2.083 41 R HA -0.126 4.214 4.340 -0.000 0.000 0.237 41 R C 2.042 178.480 176.300 0.231 0.000 1.137 41 R CA 1.878 58.161 56.100 0.304 0.000 0.951 41 R CB -0.480 29.922 30.300 0.169 0.000 0.851 41 R HN 0.602 nan 8.270 nan 0.000 0.434 42 I N 0.274 120.950 120.570 0.176 0.000 2.315 42 I HA -0.303 3.867 4.170 -0.000 0.000 0.251 42 I C 2.181 178.397 176.117 0.165 0.000 1.125 42 I CA 1.178 62.565 61.300 0.145 0.000 1.392 42 I CB -0.320 37.756 38.000 0.127 0.000 1.065 42 I HN 0.212 nan 8.210 nan 0.000 0.424 43 F N 1.014 120.968 119.950 0.007 0.000 2.149 43 F HA -0.178 4.349 4.527 0.000 0.000 0.294 43 F C 2.193 177.899 175.800 -0.156 0.000 1.095 43 F CA 1.298 59.237 58.000 -0.101 0.000 1.276 43 F CB -0.631 38.224 39.000 -0.242 0.000 1.023 43 F HN -0.043 nan 8.300 nan 0.000 0.480 44 Y N 0.595 120.829 120.300 -0.111 0.000 2.421 44 Y HA -0.169 4.381 4.550 -0.000 0.000 0.292 44 Y C 2.157 177.966 175.900 -0.151 0.000 1.136 44 Y CA 0.909 58.891 58.100 -0.196 0.000 1.255 44 Y CB -0.601 37.862 38.460 0.004 0.000 0.991 44 Y HN 0.076 nan 8.280 nan 0.000 0.552 45 D N 0.119 120.547 120.400 0.048 0.000 2.117 45 D HA -0.170 4.470 4.640 -0.000 0.000 0.197 45 D C 2.263 178.543 176.300 -0.032 0.000 0.987 45 D CA 1.449 55.465 54.000 0.027 0.000 0.829 45 D CB -0.445 40.387 40.800 0.053 0.000 0.961 45 D HN 0.338 nan 8.370 nan 0.000 0.460 46 A N 0.216 122.983 122.820 -0.088 0.000 1.969 46 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 46 A C 2.454 179.929 177.584 -0.180 0.000 1.169 46 A CA 0.945 52.917 52.037 -0.109 0.000 0.635 46 A CB -0.812 18.137 19.000 -0.086 0.000 0.810 46 A HN 0.333 nan 8.150 nan 0.000 0.445 47 C N -0.237 118.886 119.300 -0.296 0.000 2.425 47 C HA -0.061 4.399 4.460 -0.000 0.000 0.277 47 C C 2.621 177.556 174.990 -0.092 0.000 1.280 47 C CA 1.165 60.035 59.018 -0.247 0.000 1.744 47 C CB -0.670 26.921 27.740 -0.247 0.000 1.989 47 C HN 0.481 nan 8.230 nan 0.000 0.491 48 K N 0.698 121.065 120.400 -0.055 0.000 2.167 48 K HA 0.104 4.424 4.320 -0.000 0.000 0.203 48 K C 1.715 178.296 176.600 -0.032 0.000 1.052 48 K CA 0.857 57.130 56.287 -0.024 0.000 0.956 48 K CB -0.363 32.134 32.500 -0.006 0.000 0.735 48 K HN 0.434 nan 8.250 nan 0.000 0.451 49 I N 1.382 121.926 120.570 -0.044 0.000 2.614 49 I HA -0.186 3.984 4.170 -0.000 0.000 0.258 49 I C 2.030 178.104 176.117 -0.072 0.000 1.189 49 I CA 0.746 62.017 61.300 -0.049 0.000 1.462 49 I CB -0.717 37.258 38.000 -0.042 0.000 1.092 49 I HN -0.020 nan 8.210 nan 0.000 0.442 50 I N 0.865 121.390 120.570 -0.074 0.000 2.202 50 I HA -0.238 3.932 4.170 -0.000 0.000 0.242 50 I C 2.422 178.510 176.117 -0.048 0.000 1.091 50 I CA 1.401 62.658 61.300 -0.070 0.000 1.368 50 I CB -1.172 36.785 38.000 -0.072 0.000 1.058 50 I HN 0.341 nan 8.210 nan 0.000 0.410 51 Q N 0.074 119.854 119.800 -0.034 0.000 2.369 51 Q HA -0.132 4.208 4.340 -0.000 0.000 0.206 51 Q C 1.938 177.925 176.000 -0.022 0.000 0.963 51 Q CA 0.605 56.397 55.803 -0.020 0.000 0.894 51 Q CB 0.097 28.830 28.738 -0.009 0.000 0.965 51 Q HN 0.466 nan 8.270 nan 0.000 0.475 52 E N 1.008 121.191 120.200 -0.028 0.000 2.028 52 E HA -0.119 4.231 4.350 -0.000 0.000 0.190 52 E C 1.823 178.406 176.600 -0.030 0.000 0.984 52 E CA 0.922 57.307 56.400 -0.025 0.000 0.800 52 E CB 0.166 29.851 29.700 -0.024 0.000 0.758 52 E HN 0.207 nan 8.360 nan 0.000 0.448 53 K N 0.214 120.585 120.400 -0.047 0.000 1.967 53 K HA -0.016 4.304 4.320 -0.000 0.000 0.212 53 K C 1.512 178.091 176.600 -0.036 0.000 1.044 53 K CA 0.748 57.004 56.287 -0.051 0.000 0.942 53 K CB -0.870 31.576 32.500 -0.090 0.000 0.726 53 K HN 0.095 nan 8.250 nan 0.000 0.440 54 T N -0.599 113.933 114.554 -0.037 0.000 2.859 54 T HA 0.435 4.785 4.350 -0.000 0.000 0.281 54 T C 0.589 175.278 174.700 -0.018 0.000 1.005 54 T CA -0.635 61.451 62.100 -0.024 0.000 1.025 54 T CB 1.478 70.332 68.868 -0.024 0.000 0.977 54 T HN 0.314 nan 8.240 nan 0.000 0.458 55 G N 3.579 112.373 108.800 -0.011 0.000 3.318 55 G HA2 0.116 4.076 3.960 -0.000 0.000 0.230 55 G HA3 0.116 4.076 3.960 -0.000 0.000 0.230 55 G C 0.364 175.263 174.900 -0.001 0.000 1.317 55 G CA -0.033 45.063 45.100 -0.006 0.000 1.197 55 G HN 0.540 nan 8.290 nan 0.000 0.514 56 Q N 0.893 120.690 119.800 -0.004 0.000 2.235 56 Q HA 0.198 4.538 4.340 -0.000 0.000 0.256 56 Q C 0.259 176.264 176.000 0.009 0.000 0.951 56 Q CA -0.413 55.392 55.803 0.002 0.000 0.890 56 Q CB 1.637 30.374 28.738 -0.002 0.000 1.279 56 Q HN 0.734 nan 8.270 nan 0.000 0.444 57 E N 2.064 122.278 120.200 0.023 0.000 2.415 57 E HA 0.049 4.399 4.350 -0.000 0.000 0.263 57 E C -1.864 174.754 176.600 0.029 0.000 0.995 57 E CA -1.521 54.906 56.400 0.044 0.000 0.915 57 E CB 0.460 30.198 29.700 0.063 0.000 0.951 57 E HN 0.209 nan 8.360 nan 0.000 0.449 58 P HA -0.169 nan 4.420 nan 0.000 0.221 58 P C 1.226 178.481 177.300 -0.075 0.000 1.145 58 P CA 0.461 63.529 63.100 -0.053 0.000 0.795 58 P CB 0.090 31.734 31.700 -0.093 0.000 0.775 59 L N 0.241 121.441 121.223 -0.039 0.000 1.976 59 L HA -0.121 4.219 4.340 -0.000 0.000 0.209 59 L C 2.141 179.038 176.870 0.045 0.000 1.071 59 L CA 2.179 56.992 54.840 -0.043 0.000 0.746 59 L CB -1.193 40.898 42.059 0.054 0.000 0.890 59 L HN -0.271 nan 8.230 nan 0.000 0.432 60 K N -1.088 119.338 120.400 0.043 0.000 2.228 60 K HA 0.022 4.342 4.320 -0.000 0.000 0.202 60 K C 1.780 178.397 176.600 0.027 0.000 1.051 60 K CA 1.094 57.403 56.287 0.036 0.000 0.960 60 K CB -0.274 32.242 32.500 0.027 0.000 0.743 60 K HN 0.284 nan 8.250 nan 0.000 0.458 61 V N 0.711 120.643 119.914 0.031 0.000 2.626 61 V HA -0.157 3.963 4.120 -0.000 0.000 0.252 61 V C 1.827 177.950 176.094 0.049 0.000 1.067 61 V CA 1.394 63.707 62.300 0.022 0.000 1.081 61 V CB -0.566 31.261 31.823 0.007 0.000 0.686 61 V HN 0.251 nan 8.190 nan 0.000 0.468 62 F N 1.051 120.940 119.950 -0.102 0.000 2.219 62 F HA 0.027 4.554 4.527 -0.000 0.000 0.294 62 F C 2.203 177.948 175.800 -0.092 0.000 1.086 62 F CA 1.376 59.301 58.000 -0.124 0.000 1.330 62 F CB -0.086 38.824 39.000 -0.149 0.000 1.047 62 F HN -0.042 nan 8.300 nan 0.000 0.495 63 K N 0.326 120.693 120.400 -0.056 0.000 2.026 63 K HA -0.200 4.120 4.320 -0.000 0.000 0.208 63 K C 2.070 178.591 176.600 -0.132 0.000 1.048 63 K CA 1.540 57.755 56.287 -0.120 0.000 0.929 63 K CB -0.690 31.798 32.500 -0.021 0.000 0.713 63 K HN 0.223 nan 8.250 nan 0.000 0.439 64 Q N 0.136 119.888 119.800 -0.080 0.000 2.170 64 Q HA -0.011 4.329 4.340 -0.000 0.000 0.203 64 Q C 1.739 177.688 176.000 -0.084 0.000 0.976 64 Q CA 1.744 57.509 55.803 -0.063 0.000 0.858 64 Q CB -0.268 28.450 28.738 -0.034 0.000 0.907 64 Q HN 0.291 nan 8.270 nan 0.000 0.433 65 A N -0.789 121.957 122.820 -0.123 0.000 1.855 65 A HA -0.090 4.230 4.320 -0.000 0.000 0.215 65 A C 2.197 179.693 177.584 -0.148 0.000 1.191 65 A CA 1.546 53.510 52.037 -0.121 0.000 0.613 65 A CB -0.822 18.103 19.000 -0.126 0.000 0.829 65 A HN 0.247 nan 8.150 nan 0.000 0.442 66 V N 0.130 119.874 119.914 -0.283 0.000 2.626 66 V HA -0.195 3.925 4.120 -0.000 0.000 0.252 66 V C 2.486 178.510 176.094 -0.117 0.000 1.067 66 V CA 2.288 64.446 62.300 -0.237 0.000 1.081 66 V CB -0.661 30.910 31.823 -0.420 0.000 0.686 66 V HN 0.683 nan 8.190 nan 0.000 0.468 67 E N 0.943 121.078 120.200 -0.110 0.000 2.072 67 E HA -0.129 4.221 4.350 -0.000 0.000 0.190 67 E C 1.867 178.450 176.600 -0.028 0.000 0.982 67 E CA 1.049 57.415 56.400 -0.058 0.000 0.803 67 E CB -0.187 29.481 29.700 -0.054 0.000 0.755 67 E HN 0.530 nan 8.360 nan 0.000 0.453 68 N N -0.554 118.128 118.700 -0.031 0.000 2.521 68 N HA -0.033 4.707 4.740 -0.000 0.000 0.188 68 N C 0.269 175.779 175.510 0.000 0.000 1.146 68 N CA 0.445 53.486 53.050 -0.015 0.000 0.893 68 N CB 0.808 39.283 38.487 -0.020 0.000 0.975 68 N HN 0.067 nan 8.380 nan 0.000 0.451 69 V N -0.406 119.519 119.914 0.019 0.000 3.276 69 V HA 0.133 4.253 4.120 -0.000 0.000 0.319 69 V C 0.669 176.849 176.094 0.143 0.000 1.427 69 V CA -0.312 62.032 62.300 0.072 0.000 1.102 69 V CB 0.060 31.946 31.823 0.106 0.000 1.020 69 V HN 0.022 nan 8.190 nan 0.000 0.456 70 K N 3.999 124.450 120.400 0.085 0.000 2.262 70 K HA 0.225 4.545 4.320 -0.000 0.000 0.288 70 K C -2.382 174.283 176.600 0.109 0.000 1.090 70 K CA -1.885 54.458 56.287 0.093 0.000 0.918 70 K CB 0.758 33.278 32.500 0.034 0.000 1.139 70 K HN 0.166 nan 8.250 nan 0.000 0.462 71 P HA -0.039 nan 4.420 nan 0.000 0.265 71 P C -0.300 177.059 177.300 0.099 0.000 1.222 71 P CA 0.183 63.386 63.100 0.172 0.000 0.767 71 P CB 1.089 32.980 31.700 0.318 0.000 0.801 72 R N 3.576 124.114 120.500 0.065 0.000 2.093 72 R HA 0.126 4.466 4.340 -0.000 0.000 0.224 72 R C 0.660 176.986 176.300 0.042 0.000 1.101 72 R CA 1.014 57.139 56.100 0.042 0.000 0.979 72 R CB 0.164 30.480 30.300 0.027 0.000 0.877 72 R HN 0.468 nan 8.270 nan 0.000 0.441 73 M N 0.111 119.742 119.600 0.052 0.000 2.520 73 M HA 0.231 4.711 4.480 -0.000 0.000 0.283 73 M C -1.700 174.641 176.300 0.069 0.000 1.237 73 M CA -0.796 54.535 55.300 0.052 0.000 0.885 73 M CB 2.969 35.593 32.600 0.039 0.000 1.727 73 M HN 0.067 nan 8.290 nan 0.000 0.468 74 E N 0.568 120.813 120.200 0.075 0.000 2.408 74 E HA 0.667 5.017 4.350 -0.000 0.000 0.275 74 E C -1.278 175.373 176.600 0.085 0.000 0.935 74 E CA -1.149 55.303 56.400 0.087 0.000 0.775 74 E CB 2.092 31.857 29.700 0.109 0.000 1.277 74 E HN 0.465 nan 8.360 nan 0.000 0.455 75 V N -0.052 119.908 119.914 0.077 0.000 2.432 75 V HA 0.603 4.723 4.120 -0.000 0.000 0.275 75 V C -0.344 175.800 176.094 0.084 0.000 1.043 75 V CA -0.711 61.633 62.300 0.073 0.000 0.925 75 V CB 0.600 32.447 31.823 0.041 0.000 0.985 75 V HN 0.635 nan 8.190 nan 0.000 0.466 76 R N 3.126 123.690 120.500 0.107 0.000 2.637 76 R HA 0.602 4.942 4.340 -0.000 0.000 0.291 76 R C -0.228 176.111 176.300 0.065 0.000 0.963 76 R CA -0.551 55.611 56.100 0.103 0.000 0.901 76 R CB 2.134 32.538 30.300 0.172 0.000 1.160 76 R HN 0.810 nan 8.270 nan 0.000 0.457 77 S N 1.961 117.678 115.700 0.029 0.000 2.580 77 S HA 0.318 4.788 4.470 -0.000 0.000 0.274 77 S C -0.017 174.543 174.600 -0.066 0.000 1.329 77 S CA -0.339 57.858 58.200 -0.005 0.000 1.036 77 S CB 0.872 64.065 63.200 -0.012 0.000 0.919 77 S HN 0.470 nan 8.310 nan 0.000 0.515 78 R N 0.968 121.409 120.500 -0.097 0.000 2.594 78 R HA 0.302 4.642 4.340 -0.000 0.000 0.265 78 R C -1.436 174.728 176.300 -0.226 0.000 1.070 78 R CA -0.787 55.184 56.100 -0.215 0.000 0.909 78 R CB 0.968 31.067 30.300 -0.334 0.000 1.243 78 R HN 0.479 nan 8.270 nan 0.000 0.455 79 R N 1.578 121.927 120.500 -0.251 0.000 2.459 79 R HA 0.399 4.739 4.340 -0.000 0.000 0.281 79 R C -0.644 175.464 176.300 -0.321 0.000 1.050 79 R CA -0.420 55.528 56.100 -0.253 0.000 1.055 79 R CB 1.454 31.642 30.300 -0.185 0.000 1.045 79 R HN 0.452 nan 8.270 nan 0.000 0.495 80 V N -1.230 118.476 119.914 -0.348 0.000 2.637 80 V HA 0.422 4.542 4.120 -0.000 0.000 0.274 80 V C 0.741 176.691 176.094 -0.241 0.000 1.004 80 V CA -0.122 61.967 62.300 -0.353 0.000 0.894 80 V CB 0.929 32.438 31.823 -0.524 0.000 1.046 80 V HN 0.901 nan 8.190 nan 0.000 0.467 81 G N 2.461 111.161 108.800 -0.167 0.000 2.353 81 G HA2 0.045 4.005 3.960 -0.000 0.000 0.258 81 G HA3 0.045 4.005 3.960 -0.000 0.000 0.258 81 G C 1.313 176.158 174.900 -0.093 0.000 1.013 81 G CA 0.786 45.822 45.100 -0.108 0.000 0.622 81 G HN 2.614 nan 8.290 nan 0.000 0.535 82 G N -1.740 106.989 108.800 -0.118 0.000 3.034 82 G HA2 0.563 4.523 3.960 -0.000 0.000 0.222 82 G HA3 0.563 4.523 3.960 -0.000 0.000 0.222 82 G C -0.086 174.759 174.900 -0.092 0.000 0.980 82 G CA 1.118 46.165 45.100 -0.089 0.000 1.008 82 G HN 2.132 nan 8.290 nan 0.000 0.632 83 A N 0.107 122.832 122.820 -0.159 0.000 2.486 83 A HA 0.791 5.111 4.320 -0.000 0.000 0.300 83 A C -0.959 176.475 177.584 -0.250 0.000 1.048 83 A CA -0.740 51.205 52.037 -0.153 0.000 0.696 83 A CB 1.320 20.257 19.000 -0.104 0.000 1.278 83 A HN 0.098 nan 8.150 nan 0.000 0.405 84 N N 1.616 120.258 118.700 -0.097 0.000 2.426 84 N HA 0.337 5.077 4.740 -0.000 0.000 0.257 84 N C -1.417 174.181 175.510 0.146 0.000 1.002 84 N CA 0.355 53.372 53.050 -0.054 0.000 0.942 84 N CB 0.614 39.087 38.487 -0.022 0.000 1.112 84 N HN 0.645 nan 8.380 nan 0.000 0.499 85 Y N 0.598 120.914 120.300 0.026 0.000 2.342 85 Y HA 0.183 4.733 4.550 0.000 0.000 0.334 85 Y C 0.865 176.738 175.900 -0.045 0.000 1.067 85 Y CA -1.106 57.011 58.100 0.028 0.000 1.128 85 Y CB 1.593 40.248 38.460 0.325 0.000 1.200 85 Y HN 0.150 nan 8.280 nan 0.000 0.464 86 Q N 3.367 123.162 119.800 -0.008 0.000 3.027 86 Q HA 0.146 4.486 4.340 -0.000 0.000 0.260 86 Q C -0.592 175.421 176.000 0.022 0.000 1.379 86 Q CA -0.253 55.536 55.803 -0.022 0.000 1.038 86 Q CB 0.082 28.762 28.738 -0.095 0.000 1.578 86 Q HN 0.400 nan 8.270 nan 0.000 0.571 87 V N 3.919 123.901 119.914 0.114 0.000 2.470 87 V HA 0.163 4.283 4.120 -0.000 0.000 0.276 87 V C -1.996 174.178 176.094 0.134 0.000 1.040 87 V CA -1.327 61.063 62.300 0.150 0.000 1.008 87 V CB 0.612 32.573 31.823 0.231 0.000 0.990 87 V HN 0.384 nan 8.190 nan 0.000 0.477 88 P HA 0.626 nan 4.420 nan 0.000 0.281 88 P C -0.546 176.816 177.300 0.103 0.000 1.249 88 P CA -0.560 62.592 63.100 0.087 0.000 0.810 88 P CB 0.957 32.689 31.700 0.053 0.000 1.008 89 M N -2.290 117.363 119.600 0.089 0.000 3.043 89 M HA 0.399 4.879 4.480 -0.000 0.000 0.264 89 M C -1.509 174.818 176.300 0.046 0.000 0.969 89 M CA -1.031 54.310 55.300 0.068 0.000 0.785 89 M CB 0.978 33.629 32.600 0.085 0.000 1.634 89 M HN -0.045 nan 8.290 nan 0.000 0.560 90 E N 1.333 121.545 120.200 0.020 0.000 2.437 90 E HA 0.396 4.746 4.350 -0.000 0.000 0.263 90 E C -0.497 176.108 176.600 0.009 0.000 1.030 90 E CA -0.152 56.254 56.400 0.011 0.000 0.934 90 E CB 0.575 30.271 29.700 -0.006 0.000 0.943 90 E HN 0.421 nan 8.360 nan 0.000 0.444 91 V N 1.319 121.242 119.914 0.016 0.000 2.973 91 V HA 0.262 4.382 4.120 -0.000 0.000 0.314 91 V C 0.460 176.550 176.094 -0.007 0.000 1.066 91 V CA -0.927 61.380 62.300 0.012 0.000 1.021 91 V CB 1.761 33.600 31.823 0.027 0.000 1.076 91 V HN 0.649 nan 8.190 nan 0.000 0.462 92 S N 1.784 117.476 115.700 -0.014 0.000 2.565 92 S HA 0.264 4.734 4.470 -0.000 0.000 0.276 92 S C -1.467 173.122 174.600 -0.018 0.000 1.326 92 S CA -1.050 57.137 58.200 -0.022 0.000 1.045 92 S CB 1.095 64.279 63.200 -0.027 0.000 0.918 92 S HN 0.606 nan 8.310 nan 0.000 0.505 93 P HA -0.134 nan 4.420 nan 0.000 0.216 93 P C 1.186 178.474 177.300 -0.019 0.000 1.154 93 P CA 1.476 64.567 63.100 -0.015 0.000 0.865 93 P CB 0.088 31.780 31.700 -0.014 0.000 0.789 94 R N -0.784 119.703 120.500 -0.023 0.000 2.073 94 R HA -0.108 4.232 4.340 -0.000 0.000 0.234 94 R C 2.555 178.830 176.300 -0.041 0.000 1.134 94 R CA 1.434 57.517 56.100 -0.028 0.000 0.952 94 R CB -0.608 29.676 30.300 -0.026 0.000 0.850 94 R HN 0.107 nan 8.270 nan 0.000 0.433 95 R N 1.146 121.620 120.500 -0.043 0.000 2.096 95 R HA -0.168 4.172 4.340 -0.000 0.000 0.235 95 R C 2.135 178.387 176.300 -0.079 0.000 1.127 95 R CA 1.630 57.692 56.100 -0.063 0.000 0.968 95 R CB 0.036 30.308 30.300 -0.047 0.000 0.861 95 R HN 0.348 nan 8.270 nan 0.000 0.440 96 Q N -0.057 119.717 119.800 -0.043 0.000 2.050 96 Q HA -0.262 4.078 4.340 -0.000 0.000 0.202 96 Q C 2.172 178.148 176.000 -0.040 0.000 0.980 96 Q CA 1.855 57.643 55.803 -0.024 0.000 0.840 96 Q CB -0.189 28.552 28.738 0.005 0.000 0.898 96 Q HN 0.486 nan 8.270 nan 0.000 0.424 97 Q N 0.494 120.271 119.800 -0.039 0.000 2.084 97 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 97 Q C 2.005 177.969 176.000 -0.060 0.000 0.978 97 Q CA 1.678 57.458 55.803 -0.038 0.000 0.844 97 Q CB 0.088 28.811 28.738 -0.025 0.000 0.898 97 Q HN 0.237 nan 8.270 nan 0.000 0.426 98 S N 0.935 116.580 115.700 -0.091 0.000 2.343 98 S HA -0.138 4.332 4.470 -0.000 0.000 0.219 98 S C 1.947 176.412 174.600 -0.226 0.000 1.033 98 S CA 1.386 59.509 58.200 -0.130 0.000 1.014 98 S CB -0.380 62.742 63.200 -0.130 0.000 0.915 98 S HN 0.370 nan 8.310 nan 0.000 0.435 99 L N 1.337 122.355 121.223 -0.343 0.000 2.046 99 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 99 L C 2.840 179.388 176.870 -0.536 0.000 1.077 99 L CA 1.166 55.563 54.840 -0.739 0.000 0.747 99 L CB -0.910 40.539 42.059 -1.017 0.000 0.896 99 L HN 0.316 nan 8.230 nan 0.000 0.432 100 A N 0.751 123.485 122.820 -0.143 0.000 1.841 100 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 100 A C 2.265 179.907 177.584 0.097 0.000 1.199 100 A CA 1.819 53.919 52.037 0.104 0.000 0.621 100 A CB -0.998 18.038 19.000 0.061 0.000 0.835 100 A HN 0.345 nan 8.150 nan 0.000 0.445 101 L N -1.039 120.212 121.223 0.048 0.000 2.043 101 L HA -0.257 4.083 4.340 -0.000 0.000 0.212 101 L C 2.836 179.743 176.870 0.063 0.000 1.075 101 L CA 2.070 57.000 54.840 0.149 0.000 0.752 101 L CB -0.545 41.593 42.059 0.132 0.000 0.891 101 L HN 0.513 nan 8.230 nan 0.000 0.432 102 R N -0.489 119.965 120.500 -0.076 0.000 2.061 102 R HA -0.196 4.144 4.340 -0.000 0.000 0.230 102 R C 2.340 178.639 176.300 -0.002 0.000 1.140 102 R CA 1.729 57.749 56.100 -0.133 0.000 0.940 102 R CB -0.328 29.802 30.300 -0.283 0.000 0.839 102 R HN 0.300 nan 8.270 nan 0.000 0.429 103 W N 0.982 122.291 121.300 0.015 0.000 2.321 103 W HA -0.215 4.445 4.660 0.000 0.000 0.306 103 W C 2.046 178.591 176.519 0.045 0.000 1.217 103 W CA 0.636 57.993 57.345 0.021 0.000 1.257 103 W CB -0.836 28.634 29.460 0.018 0.000 1.145 103 W HN 0.220 nan 8.180 nan 0.000 0.509 104 L N -0.243 121.169 121.223 0.316 0.000 2.013 104 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 104 L C 2.287 179.301 176.870 0.239 0.000 1.073 104 L CA 1.616 56.623 54.840 0.278 0.000 0.753 104 L CB -1.821 40.454 42.059 0.361 0.000 0.890 104 L HN -0.127 nan 8.230 nan 0.000 0.432 105 V N -0.206 119.803 119.914 0.158 0.000 2.332 105 V HA -0.327 3.793 4.120 -0.000 0.000 0.248 105 V C 2.591 178.729 176.094 0.074 0.000 1.055 105 V CA 1.708 64.035 62.300 0.046 0.000 1.038 105 V CB -0.705 31.040 31.823 -0.130 0.000 0.651 105 V HN 0.537 nan 8.190 nan 0.000 0.450 106 Q N 0.167 120.025 119.800 0.096 0.000 2.079 106 Q HA -0.122 4.218 4.340 -0.000 0.000 0.200 106 Q C 2.430 178.490 176.000 0.100 0.000 0.974 106 Q CA 1.646 57.508 55.803 0.099 0.000 0.840 106 Q CB -0.482 28.343 28.738 0.144 0.000 0.898 106 Q HN 0.655 nan 8.270 nan 0.000 0.430 107 A N 1.309 124.204 122.820 0.124 0.000 1.972 107 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 107 A C 2.300 179.938 177.584 0.090 0.000 1.169 107 A CA 1.520 53.615 52.037 0.096 0.000 0.635 107 A CB -0.672 18.389 19.000 0.103 0.000 0.810 107 A HN 0.397 nan 8.150 nan 0.000 0.446 108 A N 0.503 123.390 122.820 0.112 0.000 1.898 108 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 108 A C 1.844 179.472 177.584 0.073 0.000 1.181 108 A CA 1.580 53.682 52.037 0.108 0.000 0.620 108 A CB -0.546 18.539 19.000 0.142 0.000 0.819 108 A HN 0.555 nan 8.150 nan 0.000 0.442 109 N N 0.165 118.903 118.700 0.063 0.000 2.309 109 N HA -0.150 4.590 4.740 -0.000 0.000 0.182 109 N C 1.745 177.276 175.510 0.035 0.000 1.018 109 N CA 1.424 54.500 53.050 0.044 0.000 0.876 109 N CB -0.436 38.074 38.487 0.038 0.000 0.972 109 N HN 0.696 nan 8.380 nan 0.000 0.434 110 Q N 0.315 120.139 119.800 0.039 0.000 2.167 110 Q HA 0.040 4.380 4.340 -0.000 0.000 0.202 110 Q C 0.483 176.493 176.000 0.018 0.000 0.970 110 Q CA 0.597 56.416 55.803 0.027 0.000 0.855 110 Q CB 0.104 28.858 28.738 0.027 0.000 0.911 110 Q HN 0.285 nan 8.270 nan 0.000 0.438 111 R N 1.260 121.773 120.500 0.021 0.000 2.679 111 R HA -0.016 4.324 4.340 -0.000 0.000 0.268 111 R C -1.732 174.564 176.300 -0.007 0.000 1.044 111 R CA -0.988 55.115 56.100 0.004 0.000 1.105 111 R CB 0.031 30.335 30.300 0.007 0.000 0.989 111 R HN 0.006 nan 8.270 nan 0.000 0.447 112 P HA -0.051 nan 4.420 nan 0.000 0.233 112 P C -0.657 176.624 177.300 -0.033 0.000 1.167 112 P CA 0.733 63.818 63.100 -0.025 0.000 0.770 112 P CB 0.219 31.901 31.700 -0.031 0.000 0.837 113 E N 0.584 120.753 120.200 -0.051 0.000 2.502 113 E HA -0.080 4.270 4.350 -0.000 0.000 0.261 113 E C 1.209 177.799 176.600 -0.018 0.000 0.974 113 E CA 0.460 56.825 56.400 -0.058 0.000 0.936 113 E CB 0.624 30.279 29.700 -0.076 0.000 0.926 113 E HN 0.277 nan 8.360 nan 0.000 0.459 114 R N 1.817 122.310 120.500 -0.012 0.000 2.070 114 R HA -0.024 4.316 4.340 -0.000 0.000 0.227 114 R C 0.615 176.925 176.300 0.017 0.000 1.147 114 R CA 0.694 56.797 56.100 0.004 0.000 0.924 114 R CB -0.170 30.133 30.300 0.005 0.000 0.827 114 R HN 0.306 nan 8.270 nan 0.000 0.431 115 R N 0.827 121.342 120.500 0.025 0.000 2.594 115 R HA 0.130 4.470 4.340 -0.000 0.000 0.272 115 R C 0.995 177.326 176.300 0.051 0.000 1.074 115 R CA 0.240 56.362 56.100 0.038 0.000 1.105 115 R CB 0.360 30.686 30.300 0.043 0.000 1.008 115 R HN 0.331 nan 8.270 nan 0.000 0.472 116 A N 2.420 125.273 122.820 0.056 0.000 1.902 116 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 116 A C 2.054 179.694 177.584 0.094 0.000 1.181 116 A CA 1.912 53.991 52.037 0.070 0.000 0.623 116 A CB -0.501 18.539 19.000 0.067 0.000 0.818 116 A HN 0.777 nan 8.150 nan 0.000 0.443 117 A N -0.015 122.858 122.820 0.089 0.000 1.933 117 A HA -0.018 4.302 4.320 -0.000 0.000 0.218 117 A C 2.300 179.947 177.584 0.105 0.000 1.175 117 A CA 2.148 54.241 52.037 0.092 0.000 0.628 117 A CB -1.192 17.849 19.000 0.069 0.000 0.814 117 A HN 1.181 nan 8.150 nan 0.000 0.444 118 V N -2.181 117.802 119.914 0.115 0.000 2.667 118 V HA -0.147 3.973 4.120 -0.000 0.000 0.252 118 V C 2.126 178.359 176.094 0.232 0.000 1.065 118 V CA 1.719 64.131 62.300 0.186 0.000 1.083 118 V CB -0.909 31.009 31.823 0.158 0.000 0.692 118 V HN 0.513 nan 8.190 nan 0.000 0.468 119 R N 0.509 121.092 120.500 0.138 0.000 2.066 119 R HA 0.125 4.465 4.340 -0.000 0.000 0.232 119 R C 2.358 178.758 176.300 0.165 0.000 1.131 119 R CA 1.994 58.168 56.100 0.122 0.000 0.955 119 R CB -0.476 29.876 30.300 0.086 0.000 0.851 119 R HN 0.487 nan 8.270 nan 0.000 0.432 120 I N 0.781 121.456 120.570 0.176 0.000 2.394 120 I HA -0.191 3.979 4.170 -0.000 0.000 0.251 120 I C 2.584 178.797 176.117 0.160 0.000 1.136 120 I CA 0.843 62.272 61.300 0.215 0.000 1.425 120 I CB -0.444 37.724 38.000 0.279 0.000 1.079 120 I HN 0.165 nan 8.210 nan 0.000 0.425 121 A N 0.893 123.790 122.820 0.128 0.000 1.832 121 A HA -0.245 4.075 4.320 -0.000 0.000 0.214 121 A C 2.101 179.703 177.584 0.031 0.000 1.200 121 A CA 1.793 53.856 52.037 0.044 0.000 0.610 121 A CB -1.108 17.898 19.000 0.008 0.000 0.842 121 A HN 0.371 nan 8.150 nan 0.000 0.444 122 H N -0.978 118.113 119.070 0.036 0.000 2.387 122 H HA -0.091 4.465 4.556 -0.000 0.000 0.299 122 H C 2.058 177.409 175.328 0.038 0.000 1.099 122 H CA 1.748 57.814 56.048 0.031 0.000 1.315 122 H CB -0.033 29.746 29.762 0.028 0.000 1.380 122 H HN 0.585 nan 8.280 nan 0.000 0.513 123 E N 0.614 120.920 120.200 0.176 0.000 2.106 123 E HA -0.073 4.277 4.350 -0.000 0.000 0.192 123 E C 1.899 178.558 176.600 0.097 0.000 0.984 123 E CA 0.579 57.057 56.400 0.130 0.000 0.806 123 E CB -0.245 29.544 29.700 0.148 0.000 0.750 123 E HN 0.442 nan 8.360 nan 0.000 0.458 124 L N -0.428 120.849 121.223 0.090 0.000 2.275 124 L HA -0.120 4.220 4.340 -0.000 0.000 0.215 124 L C 2.118 179.001 176.870 0.021 0.000 1.119 124 L CA 0.543 55.416 54.840 0.055 0.000 0.790 124 L CB -0.185 41.910 42.059 0.059 0.000 0.919 124 L HN 0.246 nan 8.230 nan 0.000 0.443 125 M N -0.358 119.250 119.600 0.013 0.000 2.081 125 M HA -0.167 4.313 4.480 -0.000 0.000 0.261 125 M C 1.696 178.001 176.300 0.009 0.000 1.075 125 M CA 1.727 57.024 55.300 -0.005 0.000 1.133 125 M CB -0.320 32.263 32.600 -0.029 0.000 1.330 125 M HN 0.031 nan 8.290 nan 0.000 0.414 126 D N 0.062 120.479 120.400 0.028 0.000 2.218 126 D HA -0.079 4.561 4.640 -0.000 0.000 0.204 126 D C 1.877 178.186 176.300 0.014 0.000 0.976 126 D CA 1.414 55.429 54.000 0.025 0.000 0.853 126 D CB -0.292 40.532 40.800 0.039 0.000 0.939 126 D HN 0.381 nan 8.370 nan 0.000 0.481 127 A N 0.842 123.672 122.820 0.017 0.000 1.872 127 A HA 0.111 4.431 4.320 -0.000 0.000 0.214 127 A C 2.281 179.858 177.584 -0.012 0.000 1.187 127 A CA 1.688 53.728 52.037 0.005 0.000 0.614 127 A CB -0.724 18.283 19.000 0.012 0.000 0.826 127 A HN 0.213 nan 8.150 nan 0.000 0.442 128 A N -0.198 122.612 122.820 -0.016 0.000 1.969 128 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 128 A C 1.972 179.547 177.584 -0.015 0.000 1.169 128 A CA 1.743 53.766 52.037 -0.023 0.000 0.635 128 A CB -0.465 18.522 19.000 -0.021 0.000 0.810 128 A HN 0.722 nan 8.150 nan 0.000 0.445 129 E N -0.961 119.234 120.200 -0.009 0.000 1.998 129 E HA 0.070 4.420 4.350 -0.000 0.000 0.196 129 E C 1.239 177.833 176.600 -0.009 0.000 1.003 129 E CA 1.454 57.850 56.400 -0.007 0.000 0.829 129 E CB -0.211 29.487 29.700 -0.002 0.000 0.777 129 E HN 0.570 nan 8.360 nan 0.000 0.460 130 G N 0.360 109.155 108.800 -0.009 0.000 3.800 130 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.221 130 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.221 130 G C -0.386 174.506 174.900 -0.013 0.000 0.893 130 G CA -0.004 45.089 45.100 -0.012 0.000 0.986 130 G HN 0.237 nan 8.290 nan 0.000 0.719 131 K N 0.033 120.428 120.400 -0.010 0.000 2.635 131 K HA 0.576 4.896 4.320 -0.000 0.000 0.266 131 K C -0.540 176.057 176.600 -0.004 0.000 1.033 131 K CA 0.015 56.295 56.287 -0.012 0.000 0.919 131 K CB 1.028 33.523 32.500 -0.009 0.000 1.289 131 K HN 0.783 nan 8.250 nan 0.000 0.463 132 G N 0.858 109.652 108.800 -0.010 0.000 2.608 132 G HA2 0.420 4.380 3.960 -0.000 0.000 0.291 132 G HA3 0.420 4.380 3.960 -0.000 0.000 0.291 132 G C 0.420 175.312 174.900 -0.014 0.000 1.425 132 G CA -0.237 44.864 45.100 0.001 0.000 0.787 132 G HN 0.518 nan 8.290 nan 0.000 0.484 133 G N -0.109 108.691 108.800 -0.001 0.000 2.440 133 G HA2 0.113 4.073 3.960 -0.000 0.000 0.218 133 G HA3 0.113 4.073 3.960 -0.000 0.000 0.218 133 G C 1.872 176.745 174.900 -0.045 0.000 1.154 133 G CA 2.127 47.217 45.100 -0.016 0.000 0.767 133 G HN 1.329 nan 8.290 nan 0.000 0.552 134 A N -0.055 122.757 122.820 -0.014 0.000 1.898 134 A HA 0.208 4.528 4.320 -0.000 0.000 0.214 134 A C 2.579 180.092 177.584 -0.118 0.000 1.183 134 A CA 1.562 53.581 52.037 -0.030 0.000 0.622 134 A CB -0.439 18.624 19.000 0.105 0.000 0.824 134 A HN 0.254 nan 8.150 nan 0.000 0.444 135 V N 0.529 120.404 119.914 -0.066 0.000 2.343 135 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 135 V C 2.314 178.327 176.094 -0.135 0.000 1.051 135 V CA 2.273 64.525 62.300 -0.081 0.000 1.036 135 V CB -0.747 31.052 31.823 -0.041 0.000 0.654 135 V HN 0.514 nan 8.190 nan 0.000 0.451 136 K N 0.110 120.433 120.400 -0.127 0.000 2.211 136 K HA -0.109 4.211 4.320 -0.000 0.000 0.203 136 K C 2.109 178.586 176.600 -0.205 0.000 1.050 136 K CA 0.952 57.159 56.287 -0.132 0.000 0.945 136 K CB -0.146 32.298 32.500 -0.093 0.000 0.732 136 K HN 0.470 nan 8.250 nan 0.000 0.451 137 K N 0.856 121.068 120.400 -0.313 0.000 2.288 137 K HA -0.095 4.225 4.320 -0.000 0.000 0.201 137 K C 2.039 178.235 176.600 -0.674 0.000 1.048 137 K CA 0.696 56.682 56.287 -0.501 0.000 0.956 137 K CB 0.130 32.212 32.500 -0.697 0.000 0.746 137 K HN 0.068 nan 8.250 nan 0.000 0.461 138 K N 1.957 122.021 120.400 -0.560 0.000 2.044 138 K HA -0.121 4.199 4.320 -0.000 0.000 0.204 138 K C 1.498 177.973 176.600 -0.209 0.000 1.049 138 K CA 1.194 57.229 56.287 -0.419 0.000 0.945 138 K CB 0.164 32.539 32.500 -0.208 0.000 0.724 138 K HN 0.079 nan 8.250 nan 0.000 0.440 139 E N 0.820 120.925 120.200 -0.159 0.000 2.160 139 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 139 E C 1.629 178.171 176.600 -0.096 0.000 0.991 139 E CA 1.494 57.835 56.400 -0.098 0.000 0.810 139 E CB -0.093 29.559 29.700 -0.081 0.000 0.742 139 E HN 0.396 nan 8.360 nan 0.000 0.466 140 D N 0.291 120.610 120.400 -0.134 0.000 2.097 140 D HA -0.127 4.513 4.640 -0.000 0.000 0.197 140 D C 1.901 178.151 176.300 -0.083 0.000 0.984 140 D CA 0.823 54.758 54.000 -0.109 0.000 0.826 140 D CB 0.117 40.836 40.800 -0.135 0.000 0.973 140 D HN -0.038 nan 8.370 nan 0.000 0.460 141 V N 0.744 120.597 119.914 -0.102 0.000 2.427 141 V HA -0.154 3.966 4.120 -0.000 0.000 0.248 141 V C 2.227 178.320 176.094 -0.002 0.000 1.051 141 V CA 1.681 63.963 62.300 -0.030 0.000 1.048 141 V CB -0.495 31.337 31.823 0.016 0.000 0.666 141 V HN 0.274 nan 8.190 nan 0.000 0.456 142 E N -0.086 120.105 120.200 -0.015 0.000 2.150 142 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 142 E C 2.440 179.037 176.600 -0.005 0.000 0.985 142 E CA 0.789 57.190 56.400 0.000 0.000 0.814 142 E CB -0.144 29.553 29.700 -0.005 0.000 0.752 142 E HN 0.566 nan 8.360 nan 0.000 0.466 143 R N 0.305 120.794 120.500 -0.018 0.000 2.073 143 R HA -0.089 4.251 4.340 -0.000 0.000 0.234 143 R C 2.416 178.710 176.300 -0.010 0.000 1.134 143 R CA 1.337 57.427 56.100 -0.017 0.000 0.952 143 R CB -0.189 30.095 30.300 -0.026 0.000 0.850 143 R HN 0.161 nan 8.270 nan 0.000 0.433 144 M N 0.263 119.857 119.600 -0.010 0.000 2.144 144 M HA -0.156 4.324 4.480 -0.000 0.000 0.260 144 M C 2.400 178.700 176.300 0.001 0.000 1.067 144 M CA 1.642 56.938 55.300 -0.007 0.000 1.095 144 M CB -1.014 31.586 32.600 -0.001 0.000 1.365 144 M HN 0.226 nan 8.290 nan 0.000 0.406 145 A N 0.172 122.999 122.820 0.011 0.000 1.855 145 A HA -0.130 4.190 4.320 -0.000 0.000 0.215 145 A C 2.094 179.686 177.584 0.014 0.000 1.191 145 A CA 1.397 53.446 52.037 0.020 0.000 0.613 145 A CB -0.483 18.534 19.000 0.028 0.000 0.829 145 A HN 0.405 nan 8.150 nan 0.000 0.442 146 E N 0.035 120.240 120.200 0.009 0.000 2.204 146 E HA -0.041 4.309 4.350 -0.000 0.000 0.194 146 E C 2.249 178.852 176.600 0.006 0.000 0.989 146 E CA 1.027 57.432 56.400 0.007 0.000 0.824 146 E CB -0.582 29.120 29.700 0.004 0.000 0.756 146 E HN 0.565 nan 8.360 nan 0.000 0.477 147 A N 1.932 124.752 122.820 0.000 0.000 1.858 147 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 147 A C 1.619 179.204 177.584 0.002 0.000 1.190 147 A CA 1.538 53.573 52.037 -0.003 0.000 0.617 147 A CB -0.538 18.455 19.000 -0.012 0.000 0.827 147 A HN 0.163 nan 8.150 nan 0.000 0.443 148 N N -0.617 118.079 118.700 -0.006 0.000 2.421 148 N HA 0.073 4.813 4.740 -0.000 0.000 0.201 148 N C 1.115 176.650 175.510 0.042 0.000 1.198 148 N CA 0.101 53.149 53.050 -0.003 0.000 0.838 148 N CB -0.259 38.189 38.487 -0.065 0.000 1.011 148 N HN 0.534 nan 8.380 nan 0.000 0.463 149 R N 0.704 121.222 120.500 0.030 0.000 2.261 149 R HA -0.119 4.221 4.340 -0.000 0.000 0.236 149 R C 1.586 177.898 176.300 0.020 0.000 1.141 149 R CA 1.081 57.194 56.100 0.022 0.000 1.001 149 R CB -0.034 30.276 30.300 0.015 0.000 0.866 149 R HN 0.285 nan 8.270 nan 0.000 0.468 150 A N 0.067 122.922 122.820 0.057 0.000 1.877 150 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 150 A C 1.387 178.926 177.584 -0.076 0.000 1.186 150 A CA 1.089 53.152 52.037 0.043 0.000 0.620 150 A CB -0.636 18.424 19.000 0.100 0.000 0.822 150 A HN 0.453 nan 8.150 nan 0.000 0.443 151 Y N 0.045 120.171 120.300 -0.290 0.000 2.619 151 Y HA 0.233 4.783 4.550 -0.000 0.000 0.308 151 Y C 2.301 177.789 175.900 -0.686 0.000 1.192 151 Y CA -0.128 57.584 58.100 -0.646 0.000 1.319 151 Y CB -0.628 37.616 38.460 -0.361 0.000 1.030 151 Y HN 0.337 nan 8.280 nan 0.000 0.517 152 A N -0.280 122.386 122.820 -0.256 0.000 2.239 152 A HA -0.134 4.186 4.320 -0.000 0.000 0.209 152 A C 1.878 179.377 177.584 -0.143 0.000 1.171 152 A CA 0.853 52.818 52.037 -0.121 0.000 0.768 152 A CB -1.089 17.896 19.000 -0.025 0.000 0.790 152 A HN 0.711 nan 8.150 nan 0.000 0.478 153 H N -2.580 116.406 119.070 -0.139 0.000 2.457 153 H HA -0.089 4.467 4.556 -0.000 0.000 0.294 153 H C -0.134 175.132 175.328 -0.104 0.000 1.064 153 H CA 0.745 56.669 56.048 -0.206 0.000 1.330 153 H CB -0.469 29.056 29.762 -0.395 0.000 1.395 153 H HN 0.657 nan 8.280 nan 0.000 0.541 154 Y N 2.289 122.664 120.300 0.124 0.000 2.724 154 Y HA 0.274 4.824 4.550 0.000 0.000 0.332 154 Y C 1.219 177.284 175.900 0.275 0.000 1.276 154 Y CA -0.864 57.373 58.100 0.228 0.000 1.597 154 Y CB 0.339 38.938 38.460 0.232 0.000 1.584 154 Y HN 0.051 nan 8.280 nan 0.000 0.478 155 R N 1.782 122.502 120.500 0.366 0.000 2.115 155 R HA -0.123 4.217 4.340 -0.000 0.000 0.226 155 R C 0.595 177.097 176.300 0.335 0.000 1.100 155 R CA 0.730 57.001 56.100 0.286 0.000 0.980 155 R CB -0.154 30.228 30.300 0.136 0.000 0.875 155 R HN 0.755 nan 8.270 nan 0.000 0.445 156 W N 0.000 121.369 121.300 0.115 0.000 2.388 156 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 156 W CA 0.000 57.392 57.345 0.079 0.000 1.226 156 W CB 0.000 29.502 29.460 0.069 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535