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 3pyq_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 -0.367 120.138 120.500 0.008 0.000 2.161 3 R HA 0.069 4.409 4.340 -0.000 0.000 0.213 3 R C 2.051 178.356 176.300 0.010 0.000 1.055 3 R CA 1.041 57.148 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 0.733 nan 8.270 nan 0.000 0.456 4 R N 0.011 120.515 120.500 0.007 0.000 2.062 4 R HA 0.072 4.412 4.340 -0.000 0.000 0.213 4 R C 0.512 176.815 176.300 0.005 0.000 1.214 4 R CA 0.622 56.725 56.100 0.006 0.000 0.951 4 R CB -0.225 30.077 30.300 0.004 0.000 0.804 4 R HN -0.112 nan 8.270 nan 0.000 0.473 5 R N 0.831 121.334 120.500 0.004 0.000 2.577 5 R HA 0.131 4.471 4.340 -0.000 0.000 0.269 5 R C 1.180 177.481 176.300 0.003 0.000 1.084 5 R CA 0.139 56.241 56.100 0.002 0.000 1.163 5 R CB 0.270 30.570 30.300 0.001 0.000 1.100 5 R HN 0.184 nan 8.270 nan 0.000 0.547 6 R N 1.092 121.593 120.500 0.001 0.000 2.236 6 R HA 0.124 4.464 4.340 -0.000 0.000 0.208 6 R C -0.572 175.727 176.300 -0.002 0.000 1.036 6 R CA 0.961 57.061 56.100 -0.000 0.000 1.001 6 R CB 0.049 30.347 30.300 -0.004 0.000 0.896 6 R HN 0.740 nan 8.270 nan 0.000 0.464 7 A N 1.875 124.694 122.820 -0.002 0.000 1.554 7 A HA -0.177 4.143 4.320 -0.000 0.000 0.210 7 A C -0.580 177.001 177.584 -0.005 0.000 1.250 7 A CA 0.649 52.684 52.037 -0.003 0.000 0.617 7 A CB -1.030 17.968 19.000 -0.003 0.000 1.224 7 A HN 0.604 nan 8.150 nan 0.000 0.190 8 E N 1.282 121.479 120.200 -0.005 0.000 2.390 8 E HA 0.370 4.720 4.350 -0.000 0.000 0.261 8 E C 0.788 177.384 176.600 -0.007 0.000 1.076 8 E CA -0.395 56.002 56.400 -0.006 0.000 0.905 8 E CB 0.758 30.455 29.700 -0.005 0.000 0.984 8 E HN 0.632 nan 8.360 nan 0.000 0.427 9 V N 2.036 121.945 119.914 -0.008 0.000 3.139 9 V HA -0.041 4.079 4.120 -0.000 0.000 0.307 9 V C 0.813 176.903 176.094 -0.008 0.000 1.095 9 V CA 0.093 62.387 62.300 -0.010 0.000 1.160 9 V CB 0.378 32.194 31.823 -0.010 0.000 1.003 9 V HN 0.638 nan 8.190 nan 0.000 0.489 10 R N 2.352 122.846 120.500 -0.009 0.000 2.308 10 R HA 0.181 4.521 4.340 -0.000 0.000 0.325 10 R C 0.085 176.382 176.300 -0.006 0.000 1.161 10 R CA -0.524 55.572 56.100 -0.008 0.000 1.022 10 R CB 0.102 30.395 30.300 -0.010 0.000 1.091 10 R HN 0.737 nan 8.270 nan 0.000 0.497 11 Q N 5.228 125.027 119.800 -0.003 0.000 2.283 11 Q HA 0.027 4.367 4.340 -0.000 0.000 0.269 11 Q C -0.359 175.642 176.000 0.002 0.000 1.187 11 Q CA 0.142 55.946 55.803 0.000 0.000 0.922 11 Q CB 0.165 28.905 28.738 0.002 0.000 1.323 11 Q HN 0.595 nan 8.270 nan 0.000 0.432 12 L N 0.732 121.956 121.223 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 -0.999 53.843 54.840 0.003 0.000 0.814 12 L CB 0.584 42.643 42.059 -0.000 0.000 1.134 12 L HN 0.539 nan 8.230 nan 0.000 0.478 13 Q N 1.210 121.017 119.800 0.011 0.000 2.296 13 Q HA 0.324 4.664 4.340 -0.000 0.000 0.262 13 Q C -2.266 173.750 176.000 0.026 0.000 0.981 13 Q CA -1.703 54.111 55.803 0.019 0.000 0.905 13 Q CB 0.909 29.659 28.738 0.020 0.000 1.186 13 Q HN 0.485 nan 8.270 nan 0.000 0.399 14 P HA -0.090 nan 4.420 nan 0.000 0.270 14 P C -0.830 176.506 177.300 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 32.162 31.700 0.044 0.000 0.926 15 D N 0.316 120.765 120.400 0.083 0.000 2.472 15 D HA -0.024 4.616 4.640 -0.000 0.000 0.237 15 D C 0.577 176.959 176.300 0.136 0.000 1.141 15 D CA 0.429 54.507 54.000 0.129 0.000 0.875 15 D CB 0.331 41.245 40.800 0.190 0.000 1.192 15 D HN 0.217 nan 8.370 nan 0.000 0.450 16 L N 2.805 124.124 121.223 0.159 0.000 2.653 16 L HA 0.119 4.459 4.340 -0.000 0.000 0.231 16 L C 0.984 177.905 176.870 0.087 0.000 1.153 16 L CA -0.245 54.660 54.840 0.108 0.000 0.933 16 L CB 0.294 42.408 42.059 0.092 0.000 1.175 16 L HN 0.258 nan 8.230 nan 0.000 0.473 17 V N -2.809 117.193 119.914 0.147 0.000 3.180 17 V HA 0.021 4.141 4.120 -0.000 0.000 0.246 17 V C 1.076 177.096 176.094 -0.123 0.000 1.545 17 V CA 0.255 62.551 62.300 -0.006 0.000 1.138 17 V CB 0.374 32.192 31.823 -0.008 0.000 0.978 17 V HN 0.181 nan 8.190 nan 0.000 0.437 18 Y N 0.866 121.241 120.300 0.125 0.000 2.607 18 Y HA 0.589 5.139 4.550 0.000 0.000 0.276 18 Y C 1.672 177.611 175.900 0.066 0.000 1.117 18 Y CA 0.538 58.695 58.100 0.094 0.000 1.273 18 Y CB 0.622 39.149 38.460 0.112 0.000 1.282 18 Y HN 0.267 nan 8.280 nan 0.000 0.514 19 G N 1.404 110.337 108.800 0.223 0.000 2.871 19 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.262 19 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.262 19 G C -1.117 173.857 174.900 0.123 0.000 1.126 19 G CA 0.011 45.192 45.100 0.135 0.000 1.130 19 G HN 0.266 nan 8.290 nan 0.000 0.549 20 D N -0.274 120.194 120.400 0.114 0.000 2.871 20 D HA 0.292 4.932 4.640 -0.000 0.000 0.209 20 D C 1.423 177.760 176.300 0.060 0.000 1.292 20 D CA 0.176 54.226 54.000 0.083 0.000 0.869 20 D CB 1.630 42.483 40.800 0.089 0.000 1.663 20 D HN 0.688 nan 8.370 nan 0.000 0.557 21 V N 2.487 122.430 119.914 0.049 0.000 2.515 21 V HA -0.116 4.004 4.120 -0.000 0.000 0.250 21 V C 2.316 178.433 176.094 0.038 0.000 1.058 21 V CA 1.028 63.350 62.300 0.036 0.000 1.064 21 V CB -0.739 31.101 31.823 0.029 0.000 0.675 21 V HN 0.528 nan 8.190 nan 0.000 0.461 22 L N 0.417 121.678 121.223 0.063 0.000 2.083 22 L HA -0.056 4.284 4.340 -0.000 0.000 0.209 22 L C 2.454 179.410 176.870 0.144 0.000 1.083 22 L CA 1.938 56.846 54.840 0.113 0.000 0.752 22 L CB -0.613 41.531 42.059 0.141 0.000 0.899 22 L HN 0.182 nan 8.230 nan 0.000 0.433 23 V N -0.369 119.555 119.914 0.017 0.000 2.307 23 V HA -0.279 3.841 4.120 -0.000 0.000 0.245 23 V C 2.660 178.558 176.094 -0.326 0.000 1.045 23 V CA 2.067 64.182 62.300 -0.310 0.000 1.024 23 V CB -1.200 30.404 31.823 -0.366 0.000 0.651 23 V HN 0.733 nan 8.190 nan 0.000 0.449 24 T N -0.695 113.775 114.554 -0.141 0.000 2.788 24 T HA -0.164 4.186 4.350 -0.000 0.000 0.268 24 T C 1.957 176.610 174.700 -0.078 0.000 1.044 24 T CA 1.447 63.486 62.100 -0.102 0.000 1.139 24 T CB -0.586 68.268 68.868 -0.023 0.000 0.867 24 T HN 0.467 nan 8.240 nan 0.000 0.454 25 A N 0.871 123.676 122.820 -0.025 0.000 1.940 25 A HA 0.053 4.373 4.320 -0.000 0.000 0.219 25 A C 2.037 179.619 177.584 -0.005 0.000 1.176 25 A CA 1.424 53.458 52.037 -0.006 0.000 0.631 25 A CB -1.158 17.858 19.000 0.027 0.000 0.814 25 A HN 0.528 nan 8.150 nan 0.000 0.446 26 F N 0.839 120.708 119.950 -0.136 0.000 2.186 26 F HA -0.147 4.380 4.527 -0.000 0.000 0.299 26 F C 1.958 177.625 175.800 -0.221 0.000 1.090 26 F CA 1.345 59.261 58.000 -0.139 0.000 1.307 26 F CB 0.001 38.919 39.000 -0.137 0.000 1.019 26 F HN 0.144 nan 8.300 nan 0.000 0.489 27 I N 0.645 121.104 120.570 -0.185 0.000 2.208 27 I HA -0.326 3.844 4.170 -0.000 0.000 0.245 27 I C 1.924 177.947 176.117 -0.158 0.000 1.097 27 I CA 1.235 62.424 61.300 -0.185 0.000 1.363 27 I CB -1.688 36.221 38.000 -0.151 0.000 1.051 27 I HN 0.241 nan 8.210 nan 0.000 0.413 28 N N 1.540 120.160 118.700 -0.132 0.000 2.120 28 N HA -0.163 4.577 4.740 -0.000 0.000 0.188 28 N C 1.679 177.106 175.510 -0.139 0.000 1.024 28 N CA 1.084 54.071 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 0.393 nan 8.380 nan 0.000 0.424 29 K N 0.914 121.189 120.400 -0.208 0.000 2.148 29 K HA 0.022 4.342 4.320 -0.000 0.000 0.204 29 K C 1.903 178.355 176.600 -0.247 0.000 1.050 29 K CA 0.474 56.619 56.287 -0.236 0.000 0.942 29 K CB -0.242 32.068 32.500 -0.317 0.000 0.724 29 K HN 0.229 nan 8.250 nan 0.000 0.446 30 I N 0.983 121.371 120.570 -0.304 0.000 2.439 30 I HA -0.056 4.114 4.170 -0.000 0.000 0.251 30 I C 1.485 177.540 176.117 -0.104 0.000 1.139 30 I CA 0.281 61.457 61.300 -0.207 0.000 1.438 30 I CB -0.814 37.079 38.000 -0.179 0.000 1.085 30 I HN 0.193 nan 8.210 nan 0.000 0.427 31 M N 3.015 122.558 119.600 -0.095 0.000 2.574 31 M HA -0.031 4.449 4.480 -0.000 0.000 0.349 31 M C -0.044 176.230 176.300 -0.043 0.000 1.735 31 M CA 0.608 55.877 55.300 -0.052 0.000 1.178 31 M CB -0.132 32.440 32.600 -0.047 0.000 2.070 31 M HN 0.063 nan 8.290 nan 0.000 0.460 32 R N 4.572 125.056 120.500 -0.026 0.000 2.265 32 R HA 0.183 4.523 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 -0.582 55.506 56.100 -0.020 0.000 0.880 32 R CB 0.737 31.029 30.300 -0.013 0.000 1.077 32 R HN 0.730 nan 8.270 nan 0.000 0.454 33 D N 1.921 122.313 120.400 -0.012 0.000 2.870 33 D HA -0.156 4.484 4.640 -0.000 0.000 0.228 33 D C 0.490 176.787 176.300 -0.006 0.000 1.147 33 D CA 1.684 55.679 54.000 -0.008 0.000 0.757 33 D CB -1.165 39.633 40.800 -0.003 0.000 1.091 33 D HN 1.094 nan 8.370 nan 0.000 0.429 34 G N 0.393 109.187 108.800 -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 0.103 175.003 174.900 0.000 0.000 1.059 34 G CA 0.493 45.589 45.100 -0.006 0.000 0.982 34 G HN 0.458 nan 8.290 nan 0.000 0.505 35 K N 0.058 120.459 120.400 0.002 0.000 2.602 35 K HA 0.252 4.572 4.320 -0.000 0.000 0.201 35 K C 1.420 178.031 176.600 0.018 0.000 1.070 35 K CA -0.439 55.855 56.287 0.012 0.000 1.026 35 K CB 1.012 33.521 32.500 0.015 0.000 1.534 35 K HN 0.303 nan 8.250 nan 0.000 0.560 36 K N 1.575 121.986 120.400 0.018 0.000 2.032 36 K HA -0.169 4.151 4.320 -0.000 0.000 0.209 36 K C 1.173 177.805 176.600 0.054 0.000 1.048 36 K CA 1.464 57.767 56.287 0.026 0.000 0.927 36 K CB 0.167 32.681 32.500 0.024 0.000 0.712 36 K HN 0.330 nan 8.250 nan 0.000 0.441 37 N N 1.232 119.966 118.700 0.056 0.000 2.223 37 N HA -0.175 4.565 4.740 -0.000 0.000 0.185 37 N C 1.806 177.367 175.510 0.086 0.000 1.016 37 N CA 0.921 54.016 53.050 0.075 0.000 0.863 37 N CB -0.201 38.319 38.487 0.055 0.000 0.983 37 N HN 0.194 nan 8.380 nan 0.000 0.429 38 L N 1.180 122.442 121.223 0.065 0.000 2.027 38 L HA 0.018 4.358 4.340 -0.000 0.000 0.206 38 L C 2.163 179.084 176.870 0.085 0.000 1.074 38 L CA 1.602 56.482 54.840 0.066 0.000 0.745 38 L CB -0.895 41.191 42.059 0.045 0.000 0.898 38 L HN 0.063 nan 8.230 nan 0.000 0.433 39 A N -0.480 122.383 122.820 0.072 0.000 1.969 39 A HA 0.008 4.328 4.320 -0.000 0.000 0.218 39 A C 2.435 180.095 177.584 0.127 0.000 1.169 39 A CA 1.541 53.623 52.037 0.075 0.000 0.635 39 A CB -1.107 17.907 19.000 0.023 0.000 0.810 39 A HN 0.594 nan 8.150 nan 0.000 0.445 40 A N -0.060 122.848 122.820 0.147 0.000 1.851 40 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 40 A C 2.286 180.104 177.584 0.390 0.000 1.195 40 A CA 1.833 54.017 52.037 0.245 0.000 0.622 40 A CB -0.605 18.581 19.000 0.310 0.000 0.831 40 A HN 0.514 nan 8.150 nan 0.000 0.444 41 R N -0.375 120.324 120.500 0.331 0.000 2.083 41 R HA -0.121 4.219 4.340 -0.000 0.000 0.237 41 R C 2.039 178.478 176.300 0.231 0.000 1.137 41 R CA 1.856 58.139 56.100 0.305 0.000 0.951 41 R CB -0.473 29.928 30.300 0.169 0.000 0.851 41 R HN 0.601 nan 8.270 nan 0.000 0.434 42 I N 0.285 120.961 120.570 0.176 0.000 2.335 42 I HA -0.302 3.868 4.170 -0.000 0.000 0.251 42 I C 2.178 178.394 176.117 0.164 0.000 1.129 42 I CA 1.171 62.558 61.300 0.145 0.000 1.402 42 I CB -0.319 37.757 38.000 0.127 0.000 1.069 42 I HN 0.210 nan 8.210 nan 0.000 0.424 43 F N 1.024 120.978 119.950 0.006 0.000 2.149 43 F HA -0.179 4.348 4.527 -0.000 0.000 0.294 43 F C 2.195 177.901 175.800 -0.158 0.000 1.095 43 F CA 1.304 59.243 58.000 -0.102 0.000 1.276 43 F CB -0.633 38.221 39.000 -0.243 0.000 1.023 43 F HN -0.043 nan 8.300 nan 0.000 0.480 44 Y N 0.603 120.837 120.300 -0.111 0.000 2.421 44 Y HA -0.170 4.380 4.550 0.000 0.000 0.292 44 Y C 2.162 177.972 175.900 -0.150 0.000 1.136 44 Y CA 0.914 58.897 58.100 -0.195 0.000 1.255 44 Y CB -0.606 37.857 38.460 0.005 0.000 0.991 44 Y HN 0.076 nan 8.280 nan 0.000 0.552 45 D N 0.126 120.555 120.400 0.049 0.000 2.117 45 D HA -0.173 4.467 4.640 -0.000 0.000 0.197 45 D C 2.262 178.543 176.300 -0.032 0.000 0.987 45 D CA 1.457 55.473 54.000 0.027 0.000 0.829 45 D CB -0.447 40.385 40.800 0.053 0.000 0.961 45 D HN 0.340 nan 8.370 nan 0.000 0.460 46 A N 0.213 122.980 122.820 -0.089 0.000 1.969 46 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 46 A C 2.455 179.931 177.584 -0.180 0.000 1.169 46 A CA 0.944 52.916 52.037 -0.109 0.000 0.635 46 A CB -0.810 18.138 19.000 -0.087 0.000 0.810 46 A HN 0.333 nan 8.150 nan 0.000 0.445 47 C N -0.235 118.888 119.300 -0.295 0.000 2.413 47 C HA -0.061 4.399 4.460 -0.000 0.000 0.277 47 C C 2.620 177.555 174.990 -0.091 0.000 1.265 47 C CA 1.167 60.037 59.018 -0.246 0.000 1.752 47 C CB -0.670 26.923 27.740 -0.245 0.000 1.998 47 C HN 0.480 nan 8.230 nan 0.000 0.489 48 K N 0.693 121.061 120.400 -0.054 0.000 2.228 48 K HA 0.105 4.425 4.320 -0.000 0.000 0.202 48 K C 1.716 178.297 176.600 -0.032 0.000 1.051 48 K CA 0.854 57.127 56.287 -0.024 0.000 0.960 48 K CB -0.361 32.135 32.500 -0.006 0.000 0.743 48 K HN 0.434 nan 8.250 nan 0.000 0.458 49 I N 1.384 121.928 120.570 -0.044 0.000 2.614 49 I HA -0.186 3.984 4.170 -0.000 0.000 0.258 49 I C 2.031 178.105 176.117 -0.072 0.000 1.189 49 I CA 0.747 62.018 61.300 -0.048 0.000 1.462 49 I CB -0.717 37.257 38.000 -0.042 0.000 1.092 49 I HN -0.020 nan 8.210 nan 0.000 0.442 50 I N 0.864 121.390 120.570 -0.074 0.000 2.202 50 I HA -0.239 3.931 4.170 -0.000 0.000 0.242 50 I C 2.420 178.508 176.117 -0.048 0.000 1.091 50 I CA 1.403 62.661 61.300 -0.070 0.000 1.368 50 I CB -1.167 36.789 38.000 -0.072 0.000 1.058 50 I HN 0.342 nan 8.210 nan 0.000 0.410 51 Q N 0.068 119.847 119.800 -0.034 0.000 2.369 51 Q HA -0.130 4.210 4.340 -0.000 0.000 0.206 51 Q C 1.939 177.926 176.000 -0.021 0.000 0.963 51 Q CA 0.601 56.392 55.803 -0.020 0.000 0.894 51 Q CB 0.100 28.833 28.738 -0.008 0.000 0.965 51 Q HN 0.466 nan 8.270 nan 0.000 0.475 52 E N 1.011 121.194 120.200 -0.028 0.000 2.028 52 E HA -0.120 4.230 4.350 -0.000 0.000 0.190 52 E C 1.824 178.406 176.600 -0.030 0.000 0.984 52 E CA 0.922 57.307 56.400 -0.025 0.000 0.800 52 E CB 0.165 29.850 29.700 -0.024 0.000 0.758 52 E HN 0.206 nan 8.360 nan 0.000 0.448 53 K N 0.216 120.587 120.400 -0.047 0.000 1.967 53 K HA -0.016 4.304 4.320 -0.000 0.000 0.212 53 K C 1.513 178.092 176.600 -0.036 0.000 1.044 53 K CA 0.751 57.008 56.287 -0.051 0.000 0.942 53 K CB -0.871 31.575 32.500 -0.090 0.000 0.726 53 K HN 0.096 nan 8.250 nan 0.000 0.440 54 T N -0.607 113.925 114.554 -0.037 0.000 2.859 54 T HA 0.436 4.786 4.350 -0.000 0.000 0.281 54 T C 0.587 175.276 174.700 -0.018 0.000 1.005 54 T CA -0.636 61.450 62.100 -0.024 0.000 1.025 54 T CB 1.481 70.334 68.868 -0.024 0.000 0.977 54 T HN 0.313 nan 8.240 nan 0.000 0.458 55 G N 3.577 112.370 108.800 -0.011 0.000 3.318 55 G HA2 0.117 4.077 3.960 -0.000 0.000 0.230 55 G HA3 0.117 4.077 3.960 -0.000 0.000 0.230 55 G C 0.363 175.262 174.900 -0.001 0.000 1.317 55 G CA -0.036 45.061 45.100 -0.006 0.000 1.197 55 G HN 0.540 nan 8.290 nan 0.000 0.514 56 Q N 0.898 120.695 119.800 -0.004 0.000 2.235 56 Q HA 0.197 4.537 4.340 -0.000 0.000 0.256 56 Q C 0.262 176.267 176.000 0.009 0.000 0.951 56 Q CA -0.411 55.393 55.803 0.002 0.000 0.890 56 Q CB 1.635 30.371 28.738 -0.002 0.000 1.279 56 Q HN 0.734 nan 8.270 nan 0.000 0.444 57 E N 2.067 122.280 120.200 0.023 0.000 2.415 57 E HA 0.049 4.399 4.350 -0.000 0.000 0.263 57 E C -1.864 174.753 176.600 0.029 0.000 0.995 57 E CA -1.519 54.907 56.400 0.043 0.000 0.915 57 E CB 0.459 30.197 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 -0.076 0.000 1.145 58 P CA 0.462 63.530 63.100 -0.054 0.000 0.795 58 P CB 0.091 31.735 31.700 -0.093 0.000 0.775 59 L N 0.226 121.425 121.223 -0.040 0.000 1.976 59 L HA -0.120 4.220 4.340 -0.000 0.000 0.209 59 L C 2.139 179.036 176.870 0.044 0.000 1.071 59 L CA 2.177 56.991 54.840 -0.045 0.000 0.746 59 L CB -1.185 40.905 42.059 0.052 0.000 0.890 59 L HN -0.271 nan 8.230 nan 0.000 0.432 60 K N -1.092 119.333 120.400 0.043 0.000 2.228 60 K HA 0.024 4.344 4.320 -0.000 0.000 0.202 60 K C 1.782 178.398 176.600 0.027 0.000 1.051 60 K CA 1.091 57.399 56.287 0.035 0.000 0.960 60 K CB -0.273 32.243 32.500 0.026 0.000 0.743 60 K HN 0.281 nan 8.250 nan 0.000 0.458 61 V N 0.724 120.656 119.914 0.030 0.000 2.626 61 V HA -0.157 3.963 4.120 -0.000 0.000 0.252 61 V C 1.826 177.949 176.094 0.048 0.000 1.067 61 V CA 1.393 63.705 62.300 0.021 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 1.050 120.939 119.950 -0.102 0.000 2.219 62 F HA 0.028 4.555 4.527 0.000 0.000 0.294 62 F C 2.202 177.947 175.800 -0.093 0.000 1.086 62 F CA 1.372 59.296 58.000 -0.125 0.000 1.330 62 F CB -0.085 38.824 39.000 -0.151 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 -0.054 0.000 2.026 63 K HA -0.200 4.120 4.320 -0.000 0.000 0.208 63 K C 2.069 178.590 176.600 -0.132 0.000 1.048 63 K CA 1.538 57.754 56.287 -0.119 0.000 0.929 63 K CB -0.686 31.801 32.500 -0.021 0.000 0.713 63 K HN 0.224 nan 8.250 nan 0.000 0.439 64 Q N 0.132 119.884 119.800 -0.080 0.000 2.170 64 Q HA -0.008 4.332 4.340 -0.000 0.000 0.203 64 Q C 1.739 177.689 176.000 -0.084 0.000 0.976 64 Q CA 1.738 57.503 55.803 -0.063 0.000 0.858 64 Q CB -0.266 28.452 28.738 -0.034 0.000 0.907 64 Q HN 0.290 nan 8.270 nan 0.000 0.433 65 A N -0.788 121.958 122.820 -0.123 0.000 1.855 65 A HA -0.089 4.231 4.320 -0.000 0.000 0.215 65 A C 2.196 179.692 177.584 -0.147 0.000 1.191 65 A CA 1.546 53.511 52.037 -0.121 0.000 0.613 65 A CB -0.817 18.107 19.000 -0.126 0.000 0.829 65 A HN 0.247 nan 8.150 nan 0.000 0.442 66 V N 0.122 119.866 119.914 -0.282 0.000 2.626 66 V HA -0.192 3.928 4.120 -0.000 0.000 0.252 66 V C 2.485 178.509 176.094 -0.117 0.000 1.067 66 V CA 2.280 64.438 62.300 -0.237 0.000 1.081 66 V CB -0.657 30.915 31.823 -0.420 0.000 0.686 66 V HN 0.681 nan 8.190 nan 0.000 0.468 67 E N 0.956 121.090 120.200 -0.110 0.000 2.072 67 E HA -0.130 4.220 4.350 -0.000 0.000 0.190 67 E C 1.867 178.451 176.600 -0.028 0.000 0.982 67 E CA 1.057 57.423 56.400 -0.058 0.000 0.803 67 E CB -0.189 29.479 29.700 -0.054 0.000 0.755 67 E HN 0.530 nan 8.360 nan 0.000 0.453 68 N N -0.554 118.127 118.700 -0.031 0.000 2.521 68 N HA -0.034 4.706 4.740 -0.000 0.000 0.188 68 N C 0.268 175.778 175.510 0.000 0.000 1.146 68 N CA 0.445 53.486 53.050 -0.015 0.000 0.893 68 N CB 0.804 39.279 38.487 -0.020 0.000 0.975 68 N HN 0.067 nan 8.380 nan 0.000 0.451 69 V N -0.408 119.518 119.914 0.019 0.000 3.276 69 V HA 0.133 4.253 4.120 -0.000 0.000 0.319 69 V C 0.668 176.848 176.094 0.143 0.000 1.427 69 V CA -0.314 62.029 62.300 0.072 0.000 1.102 69 V CB 0.060 31.946 31.823 0.105 0.000 1.020 69 V HN 0.022 nan 8.190 nan 0.000 0.456 70 K N 4.002 124.452 120.400 0.085 0.000 2.262 70 K HA 0.225 4.545 4.320 -0.000 0.000 0.288 70 K C -2.382 174.284 176.600 0.109 0.000 1.090 70 K CA -1.881 54.462 56.287 0.093 0.000 0.918 70 K CB 0.757 33.278 32.500 0.034 0.000 1.139 70 K HN 0.167 nan 8.250 nan 0.000 0.462 71 P HA -0.038 nan 4.420 nan 0.000 0.266 71 P C -0.304 177.055 177.300 0.099 0.000 1.215 71 P CA 0.179 63.382 63.100 0.172 0.000 0.763 71 P CB 1.097 32.988 31.700 0.319 0.000 0.806 72 R N 3.566 124.105 120.500 0.065 0.000 2.093 72 R HA 0.128 4.468 4.340 -0.000 0.000 0.224 72 R C 0.658 176.983 176.300 0.042 0.000 1.101 72 R CA 1.013 57.138 56.100 0.042 0.000 0.979 72 R CB 0.165 30.481 30.300 0.027 0.000 0.877 72 R HN 0.469 nan 8.270 nan 0.000 0.441 73 M N 0.094 119.725 119.600 0.052 0.000 2.520 73 M HA 0.232 4.712 4.480 -0.000 0.000 0.283 73 M C -1.706 174.635 176.300 0.068 0.000 1.237 73 M CA -0.797 54.535 55.300 0.052 0.000 0.885 73 M CB 2.974 35.598 32.600 0.039 0.000 1.727 73 M HN 0.067 nan 8.290 nan 0.000 0.468 74 E N 0.544 120.789 120.200 0.075 0.000 2.408 74 E HA 0.665 5.015 4.350 -0.000 0.000 0.275 74 E C -1.286 175.364 176.600 0.085 0.000 0.935 74 E CA -1.150 55.302 56.400 0.087 0.000 0.775 74 E CB 2.082 31.847 29.700 0.109 0.000 1.277 74 E HN 0.465 nan 8.360 nan 0.000 0.455 75 V N -0.045 119.915 119.914 0.077 0.000 2.432 75 V HA 0.604 4.724 4.120 -0.000 0.000 0.275 75 V C -0.342 175.802 176.094 0.084 0.000 1.043 75 V CA -0.709 61.635 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 3.127 123.692 120.500 0.108 0.000 2.562 76 R HA 0.602 4.942 4.340 -0.000 0.000 0.298 76 R C -0.229 176.111 176.300 0.066 0.000 0.961 76 R CA -0.549 55.614 56.100 0.104 0.000 0.881 76 R CB 2.131 32.535 30.300 0.173 0.000 1.159 76 R HN 0.810 nan 8.270 nan 0.000 0.450 77 S N 1.957 117.674 115.700 0.029 0.000 2.580 77 S HA 0.320 4.790 4.470 -0.000 0.000 0.274 77 S C -0.018 174.543 174.600 -0.065 0.000 1.329 77 S CA -0.341 57.857 58.200 -0.004 0.000 1.036 77 S CB 0.875 64.068 63.200 -0.012 0.000 0.919 77 S HN 0.470 nan 8.310 nan 0.000 0.515 78 R N 0.952 121.394 120.500 -0.097 0.000 2.594 78 R HA 0.302 4.642 4.340 -0.000 0.000 0.265 78 R C -1.441 174.724 176.300 -0.226 0.000 1.070 78 R CA -0.785 55.186 56.100 -0.215 0.000 0.909 78 R CB 0.966 31.067 30.300 -0.333 0.000 1.243 78 R HN 0.480 nan 8.270 nan 0.000 0.455 79 R N 1.575 121.924 120.500 -0.252 0.000 2.459 79 R HA 0.401 4.741 4.340 -0.000 0.000 0.281 79 R C -0.646 175.461 176.300 -0.322 0.000 1.050 79 R CA -0.423 55.525 56.100 -0.253 0.000 1.055 79 R CB 1.458 31.647 30.300 -0.186 0.000 1.045 79 R HN 0.451 nan 8.270 nan 0.000 0.495 80 V N -1.235 118.470 119.914 -0.349 0.000 2.637 80 V HA 0.423 4.543 4.120 -0.000 0.000 0.274 80 V C 0.742 176.691 176.094 -0.241 0.000 1.004 80 V CA -0.122 61.966 62.300 -0.353 0.000 0.894 80 V CB 0.933 32.441 31.823 -0.524 0.000 1.046 80 V HN 0.901 nan 8.190 nan 0.000 0.467 81 G N 2.473 111.173 108.800 -0.167 0.000 2.353 81 G HA2 0.044 4.004 3.960 -0.000 0.000 0.258 81 G HA3 0.044 4.004 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 0.791 45.826 45.100 -0.108 0.000 0.622 81 G HN 2.615 nan 8.290 nan 0.000 0.535 82 G N -1.746 106.983 108.800 -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 -0.086 174.758 174.900 -0.092 0.000 0.980 82 G CA 1.120 46.166 45.100 -0.089 0.000 1.008 82 G HN 2.131 nan 8.290 nan 0.000 0.632 83 A N 0.102 122.826 122.820 -0.159 0.000 2.486 83 A HA 0.792 5.112 4.320 -0.000 0.000 0.300 83 A C -0.970 176.465 177.584 -0.249 0.000 1.048 83 A CA -0.741 51.204 52.037 -0.153 0.000 0.696 83 A CB 1.325 20.262 19.000 -0.104 0.000 1.278 83 A HN 0.098 nan 8.150 nan 0.000 0.405 84 N N 1.597 120.239 118.700 -0.097 0.000 2.426 84 N HA 0.340 5.080 4.740 -0.000 0.000 0.257 84 N C -1.426 174.172 175.510 0.147 0.000 1.002 84 N CA 0.350 53.368 53.050 -0.053 0.000 0.942 84 N CB 0.624 39.098 38.487 -0.022 0.000 1.112 84 N HN 0.645 nan 8.380 nan 0.000 0.499 85 Y N 0.602 120.918 120.300 0.026 0.000 2.342 85 Y HA 0.183 4.733 4.550 -0.000 0.000 0.334 85 Y C 0.860 176.733 175.900 -0.045 0.000 1.067 85 Y CA -1.107 57.010 58.100 0.029 0.000 1.128 85 Y CB 1.599 40.255 38.460 0.326 0.000 1.200 85 Y HN 0.150 nan 8.280 nan 0.000 0.464 86 Q N 3.374 123.169 119.800 -0.008 0.000 3.027 86 Q HA 0.144 4.484 4.340 -0.000 0.000 0.260 86 Q C -0.585 175.428 176.000 0.022 0.000 1.379 86 Q CA -0.249 55.541 55.803 -0.022 0.000 1.038 86 Q CB 0.065 28.745 28.738 -0.095 0.000 1.578 86 Q HN 0.400 nan 8.270 nan 0.000 0.571 87 V N 3.922 123.905 119.914 0.115 0.000 2.470 87 V HA 0.160 4.280 4.120 -0.000 0.000 0.276 87 V C -1.995 174.180 176.094 0.134 0.000 1.040 87 V CA -1.323 61.068 62.300 0.151 0.000 1.008 87 V CB 0.598 32.561 31.823 0.233 0.000 0.990 87 V HN 0.384 nan 8.190 nan 0.000 0.477 88 P HA 0.624 nan 4.420 nan 0.000 0.281 88 P C -0.543 176.818 177.300 0.103 0.000 1.249 88 P CA -0.556 62.596 63.100 0.087 0.000 0.810 88 P CB 0.956 32.688 31.700 0.053 0.000 1.008 89 M N -2.272 117.381 119.600 0.088 0.000 3.043 89 M HA 0.402 4.882 4.480 -0.000 0.000 0.264 89 M C -1.504 174.823 176.300 0.046 0.000 0.969 89 M CA -1.033 54.308 55.300 0.067 0.000 0.785 89 M CB 0.989 33.639 32.600 0.083 0.000 1.634 89 M HN -0.046 nan 8.290 nan 0.000 0.560 90 E N 1.330 121.542 120.200 0.019 0.000 2.437 90 E HA 0.397 4.747 4.350 -0.000 0.000 0.263 90 E C -0.500 176.105 176.600 0.008 0.000 1.030 90 E CA -0.154 56.253 56.400 0.011 0.000 0.934 90 E CB 0.580 30.276 29.700 -0.006 0.000 0.943 90 E HN 0.421 nan 8.360 nan 0.000 0.444 91 V N 1.314 121.237 119.914 0.015 0.000 2.973 91 V HA 0.263 4.383 4.120 -0.000 0.000 0.314 91 V C 0.458 176.547 176.094 -0.007 0.000 1.066 91 V CA -0.928 61.379 62.300 0.012 0.000 1.021 91 V CB 1.762 33.601 31.823 0.027 0.000 1.076 91 V HN 0.648 nan 8.190 nan 0.000 0.462 92 S N 1.777 117.468 115.700 -0.014 0.000 2.565 92 S HA 0.265 4.735 4.470 -0.000 0.000 0.276 92 S C -1.468 173.121 174.600 -0.018 0.000 1.326 92 S CA -1.052 57.135 58.200 -0.022 0.000 1.045 92 S CB 1.096 64.280 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 1.182 178.471 177.300 -0.019 0.000 1.154 93 P CA 1.474 64.565 63.100 -0.015 0.000 0.865 93 P CB 0.089 31.781 31.700 -0.014 0.000 0.789 94 R N -0.783 119.703 120.500 -0.023 0.000 2.073 94 R HA -0.107 4.233 4.340 -0.000 0.000 0.234 94 R C 2.554 178.829 176.300 -0.041 0.000 1.134 94 R CA 1.429 57.512 56.100 -0.028 0.000 0.952 94 R CB -0.609 29.675 30.300 -0.027 0.000 0.850 94 R HN 0.106 nan 8.270 nan 0.000 0.433 95 R N 1.149 121.623 120.500 -0.043 0.000 2.096 95 R HA -0.168 4.172 4.340 -0.000 0.000 0.235 95 R C 2.132 178.385 176.300 -0.080 0.000 1.127 95 R CA 1.627 57.689 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 -0.059 119.715 119.800 -0.043 0.000 2.050 96 Q HA -0.261 4.079 4.340 -0.000 0.000 0.202 96 Q C 2.171 178.147 176.000 -0.040 0.000 0.980 96 Q CA 1.853 57.642 55.803 -0.024 0.000 0.840 96 Q CB -0.188 28.553 28.738 0.005 0.000 0.898 96 Q HN 0.485 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 -0.170 4.170 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 1.676 57.456 55.803 -0.038 0.000 0.844 97 Q CB 0.089 28.812 28.738 -0.025 0.000 0.898 97 Q HN 0.237 nan 8.270 nan 0.000 0.426 98 S N 0.939 116.585 115.700 -0.091 0.000 2.343 98 S HA -0.140 4.330 4.470 -0.000 0.000 0.219 98 S C 1.948 176.412 174.600 -0.226 0.000 1.033 98 S CA 1.394 59.516 58.200 -0.130 0.000 1.014 98 S CB -0.389 62.733 63.200 -0.130 0.000 0.915 98 S HN 0.370 nan 8.310 nan 0.000 0.435 99 L N 1.349 122.366 121.223 -0.343 0.000 2.046 99 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 99 L C 2.843 179.391 176.870 -0.537 0.000 1.077 99 L CA 1.180 55.576 54.840 -0.740 0.000 0.747 99 L CB -0.916 40.531 42.059 -1.020 0.000 0.896 99 L HN 0.317 nan 8.230 nan 0.000 0.432 100 A N 0.736 123.470 122.820 -0.143 0.000 1.849 100 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 100 A C 2.265 179.907 177.584 0.096 0.000 1.202 100 A CA 1.835 53.934 52.037 0.103 0.000 0.629 100 A CB -1.000 18.036 19.000 0.061 0.000 0.834 100 A HN 0.348 nan 8.150 nan 0.000 0.447 101 L N -1.056 120.195 121.223 0.047 0.000 2.043 101 L HA -0.254 4.086 4.340 -0.000 0.000 0.212 101 L C 2.835 179.743 176.870 0.063 0.000 1.075 101 L CA 2.060 56.989 54.840 0.149 0.000 0.752 101 L CB -0.543 41.596 42.059 0.132 0.000 0.891 101 L HN 0.512 nan 8.230 nan 0.000 0.432 102 R N -0.486 119.969 120.500 -0.076 0.000 2.061 102 R HA -0.196 4.144 4.340 -0.000 0.000 0.230 102 R C 2.339 178.638 176.300 -0.002 0.000 1.140 102 R CA 1.725 57.745 56.100 -0.133 0.000 0.940 102 R CB -0.326 29.804 30.300 -0.284 0.000 0.839 102 R HN 0.300 nan 8.270 nan 0.000 0.429 103 W N 0.970 122.279 121.300 0.015 0.000 2.321 103 W HA -0.215 4.445 4.660 -0.000 0.000 0.306 103 W C 2.042 178.588 176.519 0.045 0.000 1.217 103 W CA 0.636 57.994 57.345 0.021 0.000 1.257 103 W CB -0.831 28.640 29.460 0.018 0.000 1.145 103 W HN 0.220 nan 8.180 nan 0.000 0.509 104 L N -0.251 121.161 121.223 0.315 0.000 2.013 104 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 104 L C 2.287 179.301 176.870 0.240 0.000 1.073 104 L CA 1.597 56.604 54.840 0.278 0.000 0.753 104 L CB -1.813 40.463 42.059 0.361 0.000 0.890 104 L HN -0.128 nan 8.230 nan 0.000 0.432 105 V N -0.196 119.812 119.914 0.158 0.000 2.287 105 V HA -0.327 3.793 4.120 -0.000 0.000 0.248 105 V C 2.590 178.728 176.094 0.074 0.000 1.053 105 V CA 1.708 64.036 62.300 0.045 0.000 1.027 105 V CB -0.706 31.040 31.823 -0.130 0.000 0.646 105 V HN 0.536 nan 8.190 nan 0.000 0.447 106 Q N 0.169 120.027 119.800 0.096 0.000 2.079 106 Q HA -0.122 4.218 4.340 -0.000 0.000 0.200 106 Q C 2.428 178.488 176.000 0.100 0.000 0.974 106 Q CA 1.645 57.508 55.803 0.099 0.000 0.840 106 Q CB -0.482 28.342 28.738 0.143 0.000 0.898 106 Q HN 0.655 nan 8.270 nan 0.000 0.430 107 A N 1.311 124.205 122.820 0.124 0.000 1.972 107 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 107 A C 2.301 179.939 177.584 0.090 0.000 1.169 107 A CA 1.516 53.611 52.037 0.096 0.000 0.635 107 A CB -0.671 18.390 19.000 0.103 0.000 0.810 107 A HN 0.397 nan 8.150 nan 0.000 0.446 108 A N 0.511 123.398 122.820 0.112 0.000 1.898 108 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 108 A C 1.845 179.473 177.584 0.073 0.000 1.181 108 A CA 1.583 53.685 52.037 0.108 0.000 0.620 108 A CB -0.547 18.538 19.000 0.142 0.000 0.819 108 A HN 0.555 nan 8.150 nan 0.000 0.442 109 N N 0.166 118.904 118.700 0.063 0.000 2.309 109 N HA -0.151 4.589 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 1.429 54.505 53.050 0.044 0.000 0.876 109 N CB -0.438 38.072 38.487 0.038 0.000 0.972 109 N HN 0.696 nan 8.380 nan 0.000 0.434 110 Q N 0.316 120.139 119.800 0.039 0.000 2.167 110 Q HA 0.040 4.380 4.340 -0.000 0.000 0.202 110 Q C 0.479 176.490 176.000 0.018 0.000 0.970 110 Q CA 0.595 56.414 55.803 0.027 0.000 0.855 110 Q CB 0.103 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 1.266 121.779 120.500 0.021 0.000 2.679 111 R HA -0.016 4.324 4.340 -0.000 0.000 0.268 111 R C -1.735 174.561 176.300 -0.007 0.000 1.044 111 R CA -0.985 55.118 56.100 0.004 0.000 1.105 111 R CB 0.028 30.332 30.300 0.007 0.000 0.989 111 R HN 0.006 nan 8.270 nan 0.000 0.447 112 P HA -0.050 nan 4.420 nan 0.000 0.233 112 P C -0.656 176.624 177.300 -0.033 0.000 1.167 112 P CA 0.729 63.815 63.100 -0.025 0.000 0.770 112 P CB 0.220 31.901 31.700 -0.031 0.000 0.837 113 E N 0.581 120.751 120.200 -0.051 0.000 2.502 113 E HA -0.080 4.270 4.350 -0.000 0.000 0.261 113 E C 1.207 177.796 176.600 -0.018 0.000 0.974 113 E CA 0.459 56.824 56.400 -0.058 0.000 0.936 113 E CB 0.629 30.284 29.700 -0.076 0.000 0.926 113 E HN 0.277 nan 8.360 nan 0.000 0.459 114 R N 1.806 122.299 120.500 -0.012 0.000 2.070 114 R HA -0.023 4.317 4.340 -0.000 0.000 0.227 114 R C 0.614 176.924 176.300 0.017 0.000 1.147 114 R CA 0.689 56.791 56.100 0.004 0.000 0.924 114 R CB -0.172 30.131 30.300 0.005 0.000 0.827 114 R HN 0.306 nan 8.270 nan 0.000 0.431 115 R N 0.833 121.347 120.500 0.025 0.000 2.594 115 R HA 0.128 4.468 4.340 -0.000 0.000 0.272 115 R C 0.995 177.325 176.300 0.050 0.000 1.074 115 R CA 0.240 56.363 56.100 0.038 0.000 1.105 115 R CB 0.355 30.681 30.300 0.043 0.000 1.008 115 R HN 0.333 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 -0.154 4.166 4.320 -0.000 0.000 0.217 116 A C 2.051 179.692 177.584 0.094 0.000 1.181 116 A CA 1.899 53.978 52.037 0.070 0.000 0.623 116 A CB -0.493 18.547 19.000 0.066 0.000 0.818 116 A HN 0.777 nan 8.150 nan 0.000 0.443 117 A N -0.011 122.862 122.820 0.088 0.000 1.933 117 A HA -0.016 4.304 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 2.138 54.230 52.037 0.092 0.000 0.628 117 A CB -1.189 17.853 19.000 0.069 0.000 0.814 117 A HN 1.179 nan 8.150 nan 0.000 0.444 118 V N -2.176 117.807 119.914 0.115 0.000 2.667 118 V HA -0.148 3.972 4.120 -0.000 0.000 0.252 118 V C 2.127 178.360 176.094 0.232 0.000 1.065 118 V CA 1.721 64.132 62.300 0.186 0.000 1.083 118 V CB -0.909 31.009 31.823 0.157 0.000 0.692 118 V HN 0.512 nan 8.190 nan 0.000 0.468 119 R N 0.513 121.096 120.500 0.138 0.000 2.066 119 R HA 0.124 4.464 4.340 -0.000 0.000 0.232 119 R C 2.358 178.757 176.300 0.165 0.000 1.131 119 R CA 1.998 58.171 56.100 0.122 0.000 0.955 119 R CB -0.478 29.874 30.300 0.086 0.000 0.851 119 R HN 0.488 nan 8.270 nan 0.000 0.432 120 I N 0.779 121.455 120.570 0.176 0.000 2.394 120 I HA -0.190 3.980 4.170 -0.000 0.000 0.251 120 I C 2.581 178.794 176.117 0.160 0.000 1.136 120 I CA 0.837 62.266 61.300 0.215 0.000 1.425 120 I CB -0.443 37.725 38.000 0.280 0.000 1.079 120 I HN 0.165 nan 8.210 nan 0.000 0.425 121 A N 0.902 123.799 122.820 0.128 0.000 1.832 121 A HA -0.244 4.076 4.320 -0.000 0.000 0.214 121 A C 2.102 179.703 177.584 0.030 0.000 1.200 121 A CA 1.788 53.851 52.037 0.044 0.000 0.610 121 A CB -1.107 17.898 19.000 0.008 0.000 0.842 121 A HN 0.370 nan 8.150 nan 0.000 0.444 122 H N -0.971 118.121 119.070 0.036 0.000 2.387 122 H HA -0.093 4.463 4.556 -0.000 0.000 0.299 122 H C 2.059 177.409 175.328 0.038 0.000 1.099 122 H CA 1.753 57.819 56.048 0.031 0.000 1.315 122 H CB -0.035 29.744 29.762 0.028 0.000 1.380 122 H HN 0.585 nan 8.280 nan 0.000 0.513 123 E N 0.612 120.918 120.200 0.176 0.000 2.106 123 E HA -0.073 4.277 4.350 -0.000 0.000 0.192 123 E C 1.899 178.557 176.600 0.097 0.000 0.984 123 E CA 0.582 57.060 56.400 0.130 0.000 0.806 123 E CB -0.244 29.545 29.700 0.148 0.000 0.750 123 E HN 0.442 nan 8.360 nan 0.000 0.458 124 L N -0.433 120.843 121.223 0.090 0.000 2.275 124 L HA -0.118 4.222 4.340 -0.000 0.000 0.215 124 L C 2.117 179.000 176.870 0.021 0.000 1.119 124 L CA 0.534 55.407 54.840 0.055 0.000 0.790 124 L CB -0.183 41.911 42.059 0.059 0.000 0.919 124 L HN 0.246 nan 8.230 nan 0.000 0.443 125 M N -0.348 119.260 119.600 0.013 0.000 2.081 125 M HA -0.167 4.313 4.480 -0.000 0.000 0.261 125 M C 1.698 178.003 176.300 0.009 0.000 1.075 125 M CA 1.731 57.028 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 0.032 nan 8.290 nan 0.000 0.414 126 D N 0.068 120.484 120.400 0.028 0.000 2.218 126 D HA -0.082 4.558 4.640 -0.000 0.000 0.204 126 D C 1.879 178.187 176.300 0.014 0.000 0.976 126 D CA 1.421 55.437 54.000 0.025 0.000 0.853 126 D CB -0.298 40.525 40.800 0.039 0.000 0.939 126 D HN 0.382 nan 8.370 nan 0.000 0.481 127 A N 0.849 123.679 122.820 0.017 0.000 1.872 127 A HA 0.107 4.427 4.320 -0.000 0.000 0.214 127 A C 2.283 179.860 177.584 -0.012 0.000 1.187 127 A CA 1.704 53.744 52.037 0.005 0.000 0.614 127 A CB -0.729 18.278 19.000 0.012 0.000 0.826 127 A HN 0.214 nan 8.150 nan 0.000 0.442 128 A N -0.204 122.606 122.820 -0.016 0.000 1.972 128 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 128 A C 1.974 179.548 177.584 -0.015 0.000 1.169 128 A CA 1.747 53.770 52.037 -0.023 0.000 0.635 128 A CB -0.466 18.521 19.000 -0.021 0.000 0.810 128 A HN 0.722 nan 8.150 nan 0.000 0.446 129 E N -0.972 119.223 120.200 -0.009 0.000 1.998 129 E HA 0.071 4.421 4.350 -0.000 0.000 0.196 129 E C 1.239 177.834 176.600 -0.009 0.000 1.003 129 E CA 1.449 57.845 56.400 -0.007 0.000 0.829 129 E CB -0.209 29.489 29.700 -0.002 0.000 0.777 129 E HN 0.570 nan 8.360 nan 0.000 0.460 130 G N 0.363 109.158 108.800 -0.008 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 -0.385 174.507 174.900 -0.013 0.000 0.893 130 G CA -0.004 45.089 45.100 -0.012 0.000 0.986 130 G HN 0.236 nan 8.290 nan 0.000 0.719 131 K N 0.033 120.427 120.400 -0.010 0.000 2.635 131 K HA 0.576 4.896 4.320 -0.000 0.000 0.266 131 K C -0.542 176.056 176.600 -0.004 0.000 1.033 131 K CA 0.014 56.294 56.287 -0.012 0.000 0.919 131 K CB 1.027 33.521 32.500 -0.009 0.000 1.289 131 K HN 0.783 nan 8.250 nan 0.000 0.463 132 G N 0.856 109.650 108.800 -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 0.421 175.313 174.900 -0.014 0.000 1.425 132 G CA -0.240 44.861 45.100 0.002 0.000 0.787 132 G HN 0.517 nan 8.290 nan 0.000 0.484 133 G N -0.114 108.686 108.800 -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 1.866 176.739 174.900 -0.045 0.000 1.154 133 G CA 2.123 47.214 45.100 -0.016 0.000 0.767 133 G HN 1.326 nan 8.290 nan 0.000 0.552 134 A N -0.059 122.753 122.820 -0.013 0.000 1.898 134 A HA 0.212 4.532 4.320 -0.000 0.000 0.214 134 A C 2.577 180.091 177.584 -0.118 0.000 1.183 134 A CA 1.548 53.568 52.037 -0.029 0.000 0.622 134 A CB -0.430 18.634 19.000 0.105 0.000 0.824 134 A HN 0.252 nan 8.150 nan 0.000 0.444 135 V N 0.537 120.412 119.914 -0.066 0.000 2.343 135 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 135 V C 2.316 178.329 176.094 -0.134 0.000 1.051 135 V CA 2.273 64.525 62.300 -0.080 0.000 1.036 135 V CB -0.747 31.052 31.823 -0.040 0.000 0.654 135 V HN 0.513 nan 8.190 nan 0.000 0.451 136 K N 0.116 120.440 120.400 -0.127 0.000 2.211 136 K HA -0.112 4.208 4.320 -0.000 0.000 0.203 136 K C 2.111 178.588 176.600 -0.205 0.000 1.050 136 K CA 0.967 57.175 56.287 -0.132 0.000 0.945 136 K CB -0.149 32.295 32.500 -0.093 0.000 0.732 136 K HN 0.470 nan 8.250 nan 0.000 0.451 137 K N 0.856 121.069 120.400 -0.312 0.000 2.288 137 K HA -0.096 4.224 4.320 -0.000 0.000 0.201 137 K C 2.041 178.238 176.600 -0.672 0.000 1.048 137 K CA 0.699 56.686 56.287 -0.500 0.000 0.956 137 K CB 0.128 32.211 32.500 -0.696 0.000 0.746 137 K HN 0.070 nan 8.250 nan 0.000 0.461 138 K N 1.964 122.029 120.400 -0.558 0.000 2.044 138 K HA -0.122 4.198 4.320 -0.000 0.000 0.204 138 K C 1.507 177.981 176.600 -0.210 0.000 1.049 138 K CA 1.200 57.236 56.287 -0.419 0.000 0.945 138 K CB 0.158 32.533 32.500 -0.207 0.000 0.724 138 K HN 0.077 nan 8.250 nan 0.000 0.440 139 E N 0.819 120.924 120.200 -0.159 0.000 2.160 139 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 139 E C 1.635 178.177 176.600 -0.096 0.000 0.991 139 E CA 1.517 57.858 56.400 -0.098 0.000 0.810 139 E CB -0.097 29.555 29.700 -0.081 0.000 0.742 139 E HN 0.399 nan 8.360 nan 0.000 0.466 140 D N 0.268 120.587 120.400 -0.135 0.000 2.097 140 D HA -0.125 4.515 4.640 -0.000 0.000 0.197 140 D C 1.897 178.147 176.300 -0.083 0.000 0.984 140 D CA 0.810 54.744 54.000 -0.109 0.000 0.826 140 D CB 0.123 40.842 40.800 -0.135 0.000 0.973 140 D HN -0.037 nan 8.370 nan 0.000 0.460 141 V N 0.734 120.586 119.914 -0.103 0.000 2.427 141 V HA -0.150 3.970 4.120 -0.000 0.000 0.248 141 V C 2.223 178.315 176.094 -0.003 0.000 1.051 141 V CA 1.661 63.943 62.300 -0.031 0.000 1.048 141 V CB -0.489 31.343 31.823 0.014 0.000 0.666 141 V HN 0.272 nan 8.190 nan 0.000 0.456 142 E N -0.079 120.111 120.200 -0.016 0.000 2.150 142 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 142 E C 2.439 179.036 176.600 -0.005 0.000 0.985 142 E CA 0.786 57.186 56.400 -0.000 0.000 0.814 142 E CB -0.142 29.555 29.700 -0.005 0.000 0.752 142 E HN 0.566 nan 8.360 nan 0.000 0.466 143 R N 0.310 120.799 120.500 -0.018 0.000 2.073 143 R HA -0.091 4.249 4.340 -0.000 0.000 0.234 143 R C 2.417 178.710 176.300 -0.011 0.000 1.134 143 R CA 1.347 57.437 56.100 -0.017 0.000 0.952 143 R CB -0.191 30.093 30.300 -0.026 0.000 0.850 143 R HN 0.162 nan 8.270 nan 0.000 0.433 144 M N 0.261 119.855 119.600 -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 -1.010 31.590 32.600 -0.001 0.000 1.365 144 M HN 0.228 nan 8.290 nan 0.000 0.406 145 A N 0.170 122.997 122.820 0.011 0.000 1.855 145 A HA -0.129 4.191 4.320 -0.000 0.000 0.215 145 A C 2.095 179.687 177.584 0.014 0.000 1.191 145 A CA 1.389 53.438 52.037 0.020 0.000 0.613 145 A CB -0.475 18.541 19.000 0.028 0.000 0.829 145 A HN 0.406 nan 8.150 nan 0.000 0.442 146 E N 0.033 120.238 120.200 0.009 0.000 2.208 146 E HA -0.038 4.312 4.350 -0.000 0.000 0.193 146 E C 2.250 178.853 176.600 0.006 0.000 0.988 146 E CA 1.024 57.428 56.400 0.007 0.000 0.828 146 E CB -0.578 29.124 29.700 0.004 0.000 0.763 146 E HN 0.565 nan 8.360 nan 0.000 0.478 147 A N 1.945 124.765 122.820 0.000 0.000 1.858 147 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 147 A C 1.616 179.201 177.584 0.002 0.000 1.190 147 A CA 1.534 53.569 52.037 -0.003 0.000 0.617 147 A CB -0.535 18.458 19.000 -0.012 0.000 0.827 147 A HN 0.162 nan 8.150 nan 0.000 0.443 148 N N -0.614 118.083 118.700 -0.006 0.000 2.413 148 N HA 0.074 4.814 4.740 -0.000 0.000 0.207 148 N C 1.113 176.648 175.510 0.042 0.000 1.206 148 N CA 0.103 53.152 53.050 -0.003 0.000 0.832 148 N CB -0.263 38.185 38.487 -0.066 0.000 1.037 148 N HN 0.535 nan 8.380 nan 0.000 0.467 149 R N 0.716 121.234 120.500 0.030 0.000 2.261 149 R HA -0.125 4.215 4.340 -0.000 0.000 0.236 149 R C 1.592 177.905 176.300 0.021 0.000 1.141 149 R CA 1.104 57.218 56.100 0.023 0.000 1.001 149 R CB -0.037 30.273 30.300 0.016 0.000 0.866 149 R HN 0.286 nan 8.270 nan 0.000 0.468 150 A N 0.070 122.925 122.820 0.059 0.000 1.877 150 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 150 A C 1.398 178.939 177.584 -0.073 0.000 1.186 150 A CA 1.104 53.168 52.037 0.045 0.000 0.620 150 A CB -0.646 18.415 19.000 0.102 0.000 0.822 150 A HN 0.455 nan 8.150 nan 0.000 0.443 151 Y N 0.047 120.174 120.300 -0.288 0.000 2.619 151 Y HA 0.231 4.781 4.550 0.000 0.000 0.308 151 Y C 2.304 177.791 175.900 -0.689 0.000 1.192 151 Y CA -0.130 57.583 58.100 -0.644 0.000 1.319 151 Y CB -0.635 37.609 38.460 -0.360 0.000 1.030 151 Y HN 0.337 nan 8.280 nan 0.000 0.517 152 A N -0.272 122.395 122.820 -0.255 0.000 2.248 152 A HA -0.135 4.185 4.320 -0.000 0.000 0.210 152 A C 1.876 179.373 177.584 -0.145 0.000 1.174 152 A CA 0.856 52.820 52.037 -0.121 0.000 0.750 152 A CB -1.091 17.895 19.000 -0.025 0.000 0.780 152 A HN 0.711 nan 8.150 nan 0.000 0.478 153 H N -2.583 116.404 119.070 -0.138 0.000 2.491 153 H HA -0.088 4.468 4.556 0.000 0.000 0.290 153 H C -0.136 175.130 175.328 -0.104 0.000 1.050 153 H CA 0.742 56.667 56.048 -0.205 0.000 1.309 153 H CB -0.470 29.056 29.762 -0.394 0.000 1.392 153 H HN 0.658 nan 8.280 nan 0.000 0.554 154 Y N 2.293 122.666 120.300 0.121 0.000 2.724 154 Y HA 0.274 4.824 4.550 -0.000 0.000 0.332 154 Y C 1.223 177.288 175.900 0.276 0.000 1.276 154 Y CA -0.864 57.373 58.100 0.228 0.000 1.597 154 Y CB 0.337 38.936 38.460 0.231 0.000 1.584 154 Y HN 0.049 nan 8.280 nan 0.000 0.478 155 R N 1.773 122.493 120.500 0.365 0.000 2.115 155 R HA -0.125 4.215 4.340 -0.000 0.000 0.226 155 R C 0.573 177.076 176.300 0.338 0.000 1.100 155 R CA 0.755 57.027 56.100 0.286 0.000 0.980 155 R CB -0.160 30.222 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 0.078 0.000 1.226 156 W CB 0.000 29.501 29.460 0.068 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535