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 3ms0_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 0.008 0.000 1.274 2 A CA 0.000 52.040 52.037 0.005 0.000 0.836 2 A CB 0.000 19.002 19.000 0.003 0.000 0.831 3 R N -0.471 120.034 120.500 0.008 0.000 2.210 3 R HA 0.098 4.438 4.340 -0.000 0.000 0.203 3 R C 2.009 178.314 176.300 0.009 0.000 1.010 3 R CA 0.949 57.055 56.100 0.010 0.000 1.008 3 R CB 0.030 30.335 30.300 0.008 0.000 0.923 3 R HN 0.728 nan 8.270 nan 0.000 0.469 4 R N -0.133 120.371 120.500 0.006 0.000 2.009 4 R HA 0.101 4.441 4.340 -0.000 0.000 0.213 4 R C 0.414 176.716 176.300 0.004 0.000 1.297 4 R CA 0.442 56.544 56.100 0.005 0.000 1.008 4 R CB -0.157 30.144 30.300 0.003 0.000 0.852 4 R HN -0.136 nan 8.270 nan 0.000 0.475 5 R N 1.002 121.504 120.500 0.002 0.000 2.560 5 R HA 0.120 4.460 4.340 -0.000 0.000 0.270 5 R C 1.102 177.402 176.300 0.001 0.000 1.074 5 R CA 0.197 56.297 56.100 0.001 0.000 1.140 5 R CB 0.317 30.616 30.300 -0.000 0.000 1.073 5 R HN 0.179 nan 8.270 nan 0.000 0.527 6 R N 1.360 121.859 120.500 -0.002 0.000 2.236 6 R HA 0.108 4.448 4.340 -0.000 0.000 0.208 6 R C -0.568 175.730 176.300 -0.004 0.000 1.036 6 R CA 0.970 57.068 56.100 -0.003 0.000 1.001 6 R CB 0.055 30.351 30.300 -0.007 0.000 0.896 6 R HN 0.752 nan 8.270 nan 0.000 0.464 7 A N 1.850 124.668 122.820 -0.004 0.000 1.563 7 A HA -0.173 4.147 4.320 -0.000 0.000 0.268 7 A C -0.564 177.016 177.584 -0.006 0.000 1.078 7 A CA 0.604 52.638 52.037 -0.004 0.000 0.560 7 A CB -1.025 17.973 19.000 -0.004 0.000 1.588 7 A HN 0.600 nan 8.150 nan 0.000 0.222 8 E N 1.282 121.479 120.200 -0.006 0.000 2.404 8 E HA 0.354 4.704 4.350 -0.000 0.000 0.261 8 E C 0.810 177.405 176.600 -0.008 0.000 1.074 8 E CA -0.341 56.054 56.400 -0.007 0.000 0.917 8 E CB 0.732 30.428 29.700 -0.006 0.000 0.965 8 E HN 0.626 nan 8.360 nan 0.000 0.433 9 V N 2.081 121.989 119.914 -0.009 0.000 3.139 9 V HA -0.035 4.085 4.120 -0.000 0.000 0.307 9 V C 0.804 176.893 176.094 -0.009 0.000 1.095 9 V CA 0.095 62.389 62.300 -0.011 0.000 1.160 9 V CB 0.442 32.258 31.823 -0.011 0.000 1.003 9 V HN 0.631 nan 8.190 nan 0.000 0.489 10 R N 2.244 122.738 120.500 -0.010 0.000 2.308 10 R HA 0.198 4.538 4.340 -0.000 0.000 0.325 10 R C 0.040 176.336 176.300 -0.006 0.000 1.161 10 R CA -0.532 55.563 56.100 -0.008 0.000 1.022 10 R CB 0.153 30.446 30.300 -0.010 0.000 1.091 10 R HN 0.733 nan 8.270 nan 0.000 0.497 11 Q N 5.261 125.059 119.800 -0.003 0.000 2.283 11 Q HA 0.035 4.375 4.340 -0.000 0.000 0.269 11 Q C -0.386 175.615 176.000 0.002 0.000 1.187 11 Q CA 0.114 55.917 55.803 0.000 0.000 0.922 11 Q CB 0.193 28.932 28.738 0.002 0.000 1.323 11 Q HN 0.590 nan 8.270 nan 0.000 0.432 12 L N 0.757 121.981 121.223 0.002 0.000 2.466 12 L HA 0.425 4.765 4.340 -0.000 0.000 0.257 12 L C 0.207 177.083 176.870 0.010 0.000 1.189 12 L CA -1.019 53.823 54.840 0.003 0.000 0.813 12 L CB 0.593 42.652 42.059 0.000 0.000 1.118 12 L HN 0.540 nan 8.230 nan 0.000 0.471 13 Q N 1.277 121.084 119.800 0.012 0.000 2.297 13 Q HA 0.314 4.654 4.340 -0.000 0.000 0.267 13 Q C -2.267 173.748 176.000 0.026 0.000 1.006 13 Q CA -1.662 54.152 55.803 0.019 0.000 0.896 13 Q CB 0.894 29.644 28.738 0.020 0.000 1.186 13 Q HN 0.483 nan 8.270 nan 0.000 0.392 14 P HA -0.083 nan 4.420 nan 0.000 0.270 14 P C -0.859 176.477 177.300 0.060 0.000 1.227 14 P CA -0.196 62.930 63.100 0.043 0.000 0.788 14 P CB 0.431 32.157 31.700 0.043 0.000 0.926 15 D N 0.423 120.872 120.400 0.082 0.000 2.488 15 D HA -0.035 4.605 4.640 -0.000 0.000 0.238 15 D C 0.624 177.002 176.300 0.131 0.000 1.138 15 D CA 0.466 54.543 54.000 0.129 0.000 0.873 15 D CB 0.337 41.252 40.800 0.192 0.000 1.183 15 D HN 0.222 nan 8.370 nan 0.000 0.458 16 L N 2.914 124.225 121.223 0.147 0.000 2.653 16 L HA 0.094 4.434 4.340 -0.000 0.000 0.231 16 L C 1.104 178.015 176.870 0.069 0.000 1.153 16 L CA -0.246 54.651 54.840 0.095 0.000 0.933 16 L CB 0.255 42.362 42.059 0.080 0.000 1.175 16 L HN 0.267 nan 8.230 nan 0.000 0.473 17 V N -2.862 117.125 119.914 0.122 0.000 3.193 17 V HA 0.015 4.135 4.120 -0.000 0.000 0.237 17 V C 1.208 177.232 176.094 -0.117 0.000 1.447 17 V CA 0.273 62.556 62.300 -0.029 0.000 1.227 17 V CB 0.251 32.028 31.823 -0.076 0.000 1.040 17 V HN 0.160 nan 8.190 nan 0.000 0.458 18 Y N 1.078 121.451 120.300 0.121 0.000 2.500 18 Y HA 0.569 5.119 4.550 0.000 0.000 0.284 18 Y C 1.663 177.604 175.900 0.067 0.000 1.118 18 Y CA 0.670 58.826 58.100 0.095 0.000 1.241 18 Y CB 0.516 39.046 38.460 0.117 0.000 1.171 18 Y HN 0.305 nan 8.280 nan 0.000 0.540 19 G N 1.437 110.370 108.800 0.222 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 -1.138 173.838 174.900 0.125 0.000 1.126 19 G CA 0.006 45.188 45.100 0.136 0.000 1.130 19 G HN 0.267 nan 8.290 nan 0.000 0.549 20 D N -0.132 120.337 120.400 0.115 0.000 2.795 20 D HA 0.258 4.898 4.640 -0.000 0.000 0.206 20 D C 1.380 177.717 176.300 0.062 0.000 1.278 20 D CA 0.195 54.246 54.000 0.085 0.000 0.839 20 D CB 1.512 42.367 40.800 0.091 0.000 1.700 20 D HN 0.734 nan 8.370 nan 0.000 0.549 21 V N 2.460 122.404 119.914 0.050 0.000 2.515 21 V HA -0.106 4.014 4.120 -0.000 0.000 0.250 21 V C 2.317 178.435 176.094 0.039 0.000 1.058 21 V CA 1.027 63.349 62.300 0.037 0.000 1.064 21 V CB -0.702 31.139 31.823 0.029 0.000 0.675 21 V HN 0.528 nan 8.190 nan 0.000 0.461 22 L N 0.453 121.715 121.223 0.065 0.000 2.083 22 L HA -0.060 4.280 4.340 -0.000 0.000 0.209 22 L C 2.442 179.401 176.870 0.149 0.000 1.083 22 L CA 1.965 56.874 54.840 0.115 0.000 0.752 22 L CB -0.627 41.517 42.059 0.142 0.000 0.899 22 L HN 0.184 nan 8.230 nan 0.000 0.433 23 V N -0.324 119.602 119.914 0.021 0.000 2.270 23 V HA -0.293 3.827 4.120 -0.000 0.000 0.245 23 V C 2.671 178.580 176.094 -0.309 0.000 1.043 23 V CA 2.144 64.258 62.300 -0.310 0.000 1.014 23 V CB -1.282 30.327 31.823 -0.356 0.000 0.645 23 V HN 0.730 nan 8.190 nan 0.000 0.447 24 T N -0.523 113.950 114.554 -0.134 0.000 2.759 24 T HA -0.193 4.157 4.350 -0.000 0.000 0.269 24 T C 1.937 176.594 174.700 -0.071 0.000 1.042 24 T CA 1.523 63.568 62.100 -0.093 0.000 1.140 24 T CB -0.621 68.236 68.868 -0.018 0.000 0.864 24 T HN 0.481 nan 8.240 nan 0.000 0.455 25 A N 0.773 123.579 122.820 -0.023 0.000 1.972 25 A HA 0.072 4.392 4.320 -0.000 0.000 0.219 25 A C 2.029 179.609 177.584 -0.007 0.000 1.169 25 A CA 1.348 53.382 52.037 -0.006 0.000 0.635 25 A CB -1.125 17.891 19.000 0.026 0.000 0.810 25 A HN 0.540 nan 8.150 nan 0.000 0.446 26 F N 0.693 120.556 119.950 -0.145 0.000 2.234 26 F HA -0.116 4.411 4.527 -0.000 0.000 0.299 26 F C 1.905 177.565 175.800 -0.233 0.000 1.087 26 F CA 1.183 59.090 58.000 -0.154 0.000 1.340 26 F CB 0.051 38.942 39.000 -0.182 0.000 1.031 26 F HN 0.136 nan 8.300 nan 0.000 0.500 27 I N 0.572 121.042 120.570 -0.166 0.000 2.286 27 I HA -0.296 3.874 4.170 -0.000 0.000 0.248 27 I C 1.826 177.858 176.117 -0.142 0.000 1.115 27 I CA 1.103 62.305 61.300 -0.164 0.000 1.392 27 I CB -1.610 36.309 38.000 -0.135 0.000 1.065 27 I HN 0.234 nan 8.210 nan 0.000 0.418 28 N N 1.542 120.167 118.700 -0.124 0.000 2.166 28 N HA -0.150 4.590 4.740 -0.000 0.000 0.186 28 N C 1.679 177.108 175.510 -0.136 0.000 1.019 28 N CA 1.009 53.999 53.050 -0.101 0.000 0.856 28 N CB -0.250 38.193 38.487 -0.074 0.000 0.993 28 N HN 0.376 nan 8.380 nan 0.000 0.426 29 K N 0.932 121.207 120.400 -0.208 0.000 2.097 29 K HA 0.032 4.352 4.320 -0.000 0.000 0.205 29 K C 1.877 178.328 176.600 -0.248 0.000 1.050 29 K CA 0.482 56.624 56.287 -0.242 0.000 0.938 29 K CB -0.225 32.072 32.500 -0.338 0.000 0.718 29 K HN 0.221 nan 8.250 nan 0.000 0.442 30 I N 0.983 121.374 120.570 -0.298 0.000 2.546 30 I HA -0.041 4.129 4.170 -0.000 0.000 0.255 30 I C 1.451 177.509 176.117 -0.098 0.000 1.163 30 I CA 0.232 61.413 61.300 -0.197 0.000 1.457 30 I CB -0.781 37.123 38.000 -0.161 0.000 1.092 30 I HN 0.196 nan 8.210 nan 0.000 0.434 31 M N 2.911 122.458 119.600 -0.090 0.000 2.474 31 M HA -0.033 4.447 4.480 -0.000 0.000 0.352 31 M C -0.062 176.214 176.300 -0.040 0.000 1.690 31 M CA 0.681 55.952 55.300 -0.048 0.000 1.112 31 M CB -0.060 32.514 32.600 -0.044 0.000 2.062 31 M HN 0.062 nan 8.290 nan 0.000 0.461 32 R N 4.553 125.040 120.500 -0.023 0.000 2.294 32 R HA 0.200 4.540 4.340 -0.000 0.000 0.319 32 R C -0.361 175.934 176.300 -0.009 0.000 0.984 32 R CA -0.607 55.483 56.100 -0.017 0.000 0.861 32 R CB 0.845 31.139 30.300 -0.011 0.000 1.104 32 R HN 0.749 nan 8.270 nan 0.000 0.451 33 D N 1.894 122.287 120.400 -0.011 0.000 2.870 33 D HA -0.154 4.486 4.640 -0.000 0.000 0.228 33 D C 0.418 176.715 176.300 -0.005 0.000 1.147 33 D CA 1.706 55.702 54.000 -0.006 0.000 0.757 33 D CB -1.128 39.670 40.800 -0.002 0.000 1.091 33 D HN 1.096 nan 8.370 nan 0.000 0.429 34 G N 0.469 109.265 108.800 -0.008 0.000 2.333 34 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.296 34 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.296 34 G C 0.045 174.946 174.900 0.002 0.000 1.059 34 G CA 0.474 45.571 45.100 -0.005 0.000 1.050 34 G HN 0.448 nan 8.290 nan 0.000 0.508 35 K N 0.149 120.551 120.400 0.004 0.000 2.606 35 K HA 0.250 4.570 4.320 -0.000 0.000 0.196 35 K C 1.335 177.946 176.600 0.020 0.000 1.048 35 K CA -0.484 55.811 56.287 0.013 0.000 1.017 35 K CB 1.173 33.682 32.500 0.016 0.000 1.413 35 K HN 0.301 nan 8.250 nan 0.000 0.568 36 K N 1.680 122.092 120.400 0.020 0.000 1.991 36 K HA -0.164 4.156 4.320 -0.000 0.000 0.212 36 K C 1.195 177.829 176.600 0.057 0.000 1.049 36 K CA 1.533 57.837 56.287 0.029 0.000 0.932 36 K CB 0.136 32.653 32.500 0.027 0.000 0.717 36 K HN 0.324 nan 8.250 nan 0.000 0.441 37 N N 1.295 120.030 118.700 0.058 0.000 2.192 37 N HA -0.195 4.545 4.740 -0.000 0.000 0.188 37 N C 1.826 177.389 175.510 0.088 0.000 1.013 37 N CA 1.071 54.167 53.050 0.077 0.000 0.863 37 N CB -0.270 38.250 38.487 0.055 0.000 0.990 37 N HN 0.205 nan 8.380 nan 0.000 0.430 38 L N 1.165 122.428 121.223 0.067 0.000 2.005 38 L HA -0.002 4.338 4.340 -0.000 0.000 0.207 38 L C 2.215 179.137 176.870 0.088 0.000 1.072 38 L CA 1.687 56.568 54.840 0.068 0.000 0.744 38 L CB -0.933 41.154 42.059 0.047 0.000 0.895 38 L HN 0.085 nan 8.230 nan 0.000 0.433 39 A N -0.435 122.429 122.820 0.073 0.000 1.933 39 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 39 A C 2.432 180.091 177.584 0.126 0.000 1.175 39 A CA 1.756 53.839 52.037 0.076 0.000 0.628 39 A CB -1.179 17.837 19.000 0.026 0.000 0.814 39 A HN 0.616 nan 8.150 nan 0.000 0.444 40 A N -0.188 122.722 122.820 0.149 0.000 1.851 40 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 40 A C 2.285 180.106 177.584 0.394 0.000 1.195 40 A CA 1.819 54.006 52.037 0.250 0.000 0.622 40 A CB -0.617 18.581 19.000 0.331 0.000 0.831 40 A HN 0.516 nan 8.150 nan 0.000 0.444 41 R N -0.341 120.363 120.500 0.341 0.000 2.083 41 R HA -0.137 4.203 4.340 -0.000 0.000 0.237 41 R C 2.040 178.481 176.300 0.236 0.000 1.137 41 R CA 1.892 58.180 56.100 0.314 0.000 0.951 41 R CB -0.485 29.917 30.300 0.171 0.000 0.851 41 R HN 0.608 nan 8.270 nan 0.000 0.434 42 I N 0.235 120.911 120.570 0.177 0.000 2.264 42 I HA -0.307 3.863 4.170 -0.000 0.000 0.248 42 I C 2.216 178.425 176.117 0.154 0.000 1.111 42 I CA 1.212 62.598 61.300 0.142 0.000 1.382 42 I CB -0.351 37.725 38.000 0.126 0.000 1.060 42 I HN 0.204 nan 8.210 nan 0.000 0.418 43 F N 1.199 121.145 119.950 -0.007 0.000 2.128 43 F HA -0.209 4.318 4.527 -0.000 0.000 0.295 43 F C 2.232 177.929 175.800 -0.171 0.000 1.100 43 F CA 1.397 59.321 58.000 -0.127 0.000 1.260 43 F CB -0.688 38.140 39.000 -0.287 0.000 1.009 43 F HN -0.034 nan 8.300 nan 0.000 0.476 44 Y N 0.605 120.846 120.300 -0.099 0.000 2.421 44 Y HA -0.176 4.374 4.550 0.000 0.000 0.292 44 Y C 2.193 178.005 175.900 -0.147 0.000 1.136 44 Y CA 0.910 58.900 58.100 -0.183 0.000 1.255 44 Y CB -0.662 37.805 38.460 0.012 0.000 0.991 44 Y HN 0.085 nan 8.280 nan 0.000 0.552 45 D N 0.184 120.613 120.400 0.048 0.000 2.097 45 D HA -0.179 4.461 4.640 -0.000 0.000 0.195 45 D C 2.286 178.562 176.300 -0.039 0.000 0.989 45 D CA 1.483 55.497 54.000 0.024 0.000 0.827 45 D CB -0.504 40.326 40.800 0.049 0.000 0.966 45 D HN 0.338 nan 8.370 nan 0.000 0.456 46 A N 0.355 123.116 122.820 -0.098 0.000 1.969 46 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 46 A C 2.499 179.966 177.584 -0.195 0.000 1.169 46 A CA 1.126 53.090 52.037 -0.122 0.000 0.635 46 A CB -0.889 18.047 19.000 -0.107 0.000 0.810 46 A HN 0.343 nan 8.150 nan 0.000 0.445 47 C N -0.250 118.859 119.300 -0.319 0.000 2.413 47 C HA -0.085 4.375 4.460 -0.000 0.000 0.276 47 C C 2.657 177.587 174.990 -0.100 0.000 1.248 47 C CA 1.232 60.091 59.018 -0.265 0.000 1.742 47 C CB -0.732 26.854 27.740 -0.257 0.000 2.017 47 C HN 0.488 nan 8.230 nan 0.000 0.481 48 K N 0.730 121.095 120.400 -0.058 0.000 2.155 48 K HA 0.059 4.379 4.320 -0.000 0.000 0.203 48 K C 1.750 178.329 176.600 -0.036 0.000 1.052 48 K CA 0.941 57.212 56.287 -0.026 0.000 0.948 48 K CB -0.418 32.077 32.500 -0.007 0.000 0.728 48 K HN 0.445 nan 8.250 nan 0.000 0.448 49 I N 1.396 121.937 120.570 -0.049 0.000 2.493 49 I HA -0.201 3.969 4.170 -0.000 0.000 0.254 49 I C 2.093 178.165 176.117 -0.075 0.000 1.160 49 I CA 0.782 62.050 61.300 -0.053 0.000 1.445 49 I CB -0.778 37.192 38.000 -0.049 0.000 1.086 49 I HN -0.016 nan 8.210 nan 0.000 0.433 50 I N 0.883 121.404 120.570 -0.081 0.000 2.179 50 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 50 I C 2.469 178.555 176.117 -0.052 0.000 1.088 50 I CA 1.458 62.713 61.300 -0.075 0.000 1.357 50 I CB -1.256 36.697 38.000 -0.077 0.000 1.051 50 I HN 0.357 nan 8.210 nan 0.000 0.409 51 Q N 0.079 119.857 119.800 -0.037 0.000 2.297 51 Q HA -0.148 4.192 4.340 -0.000 0.000 0.204 51 Q C 2.004 177.990 176.000 -0.023 0.000 0.962 51 Q CA 0.680 56.470 55.803 -0.022 0.000 0.879 51 Q CB 0.052 28.784 28.738 -0.010 0.000 0.947 51 Q HN 0.474 nan 8.270 nan 0.000 0.462 52 E N 0.967 121.149 120.200 -0.030 0.000 2.028 52 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 52 E C 1.832 178.414 176.600 -0.030 0.000 0.988 52 E CA 0.954 57.339 56.400 -0.026 0.000 0.799 52 E CB 0.148 29.832 29.700 -0.026 0.000 0.755 52 E HN 0.213 nan 8.360 nan 0.000 0.447 53 K N 0.168 120.539 120.400 -0.048 0.000 1.975 53 K HA -0.012 4.308 4.320 -0.000 0.000 0.210 53 K C 1.524 178.103 176.600 -0.036 0.000 1.041 53 K CA 0.743 56.999 56.287 -0.051 0.000 0.942 53 K CB -0.875 31.572 32.500 -0.089 0.000 0.729 53 K HN 0.101 nan 8.250 nan 0.000 0.439 54 T N -0.748 113.784 114.554 -0.037 0.000 2.895 54 T HA 0.439 4.789 4.350 -0.000 0.000 0.283 54 T C 0.670 175.360 174.700 -0.018 0.000 1.014 54 T CA -0.608 61.478 62.100 -0.024 0.000 1.037 54 T CB 1.527 70.381 68.868 -0.024 0.000 1.006 54 T HN 0.316 nan 8.240 nan 0.000 0.468 55 G N 3.235 112.029 108.800 -0.011 0.000 3.186 55 G HA2 0.092 4.052 3.960 -0.000 0.000 0.214 55 G HA3 0.092 4.052 3.960 -0.000 0.000 0.214 55 G C 0.425 175.324 174.900 -0.001 0.000 1.222 55 G CA -0.011 45.086 45.100 -0.006 0.000 0.921 55 G HN 0.541 nan 8.290 nan 0.000 0.504 56 Q N 1.046 120.844 119.800 -0.004 0.000 2.235 56 Q HA 0.183 4.523 4.340 -0.000 0.000 0.250 56 Q C 0.323 176.327 176.000 0.007 0.000 0.909 56 Q CA -0.333 55.471 55.803 0.002 0.000 0.910 56 Q CB 1.445 30.181 28.738 -0.003 0.000 1.223 56 Q HN 0.731 nan 8.270 nan 0.000 0.432 57 E N 3.279 123.492 120.200 0.021 0.000 2.415 57 E HA 0.031 4.381 4.350 -0.000 0.000 0.263 57 E C -1.727 174.888 176.600 0.026 0.000 0.995 57 E CA -1.419 55.006 56.400 0.041 0.000 0.915 57 E CB 0.568 30.305 29.700 0.061 0.000 0.951 57 E HN 0.255 nan 8.360 nan 0.000 0.449 58 P HA -0.185 nan 4.420 nan 0.000 0.222 58 P C 1.361 178.614 177.300 -0.078 0.000 1.147 58 P CA 0.508 63.575 63.100 -0.055 0.000 0.790 58 P CB 0.132 31.772 31.700 -0.100 0.000 0.780 59 L N 0.767 121.957 121.223 -0.055 0.000 1.961 59 L HA -0.097 4.243 4.340 -0.000 0.000 0.210 59 L C 2.417 179.309 176.870 0.037 0.000 1.072 59 L CA 2.247 57.048 54.840 -0.066 0.000 0.749 59 L CB -1.463 40.615 42.059 0.032 0.000 0.889 59 L HN -0.231 nan 8.230 nan 0.000 0.432 60 K N -0.993 119.429 120.400 0.037 0.000 2.217 60 K HA -0.009 4.311 4.320 -0.000 0.000 0.202 60 K C 1.830 178.444 176.600 0.024 0.000 1.051 60 K CA 1.263 57.569 56.287 0.031 0.000 0.952 60 K CB -0.374 32.140 32.500 0.024 0.000 0.736 60 K HN 0.287 nan 8.250 nan 0.000 0.453 61 V N 0.743 120.673 119.914 0.027 0.000 2.594 61 V HA -0.185 3.935 4.120 -0.000 0.000 0.253 61 V C 1.899 178.020 176.094 0.046 0.000 1.069 61 V CA 1.584 63.896 62.300 0.019 0.000 1.082 61 V CB -0.582 31.244 31.823 0.005 0.000 0.680 61 V HN 0.271 nan 8.190 nan 0.000 0.469 62 F N 1.041 120.929 119.950 -0.103 0.000 2.187 62 F HA -0.010 4.517 4.527 0.000 0.000 0.295 62 F C 2.214 177.960 175.800 -0.091 0.000 1.091 62 F CA 1.471 59.397 58.000 -0.123 0.000 1.308 62 F CB -0.134 38.777 39.000 -0.149 0.000 1.030 62 F HN -0.032 nan 8.300 nan 0.000 0.487 63 K N 0.332 120.684 120.400 -0.079 0.000 2.026 63 K HA -0.201 4.119 4.320 -0.000 0.000 0.208 63 K C 2.083 178.597 176.600 -0.145 0.000 1.048 63 K CA 1.530 57.731 56.287 -0.142 0.000 0.929 63 K CB -0.705 31.775 32.500 -0.034 0.000 0.713 63 K HN 0.223 nan 8.250 nan 0.000 0.439 64 Q N 0.296 120.044 119.800 -0.086 0.000 2.096 64 Q HA -0.071 4.269 4.340 -0.000 0.000 0.204 64 Q C 1.788 177.737 176.000 -0.086 0.000 0.982 64 Q CA 1.983 57.746 55.803 -0.066 0.000 0.850 64 Q CB -0.395 28.322 28.738 -0.036 0.000 0.901 64 Q HN 0.291 nan 8.270 nan 0.000 0.422 65 A N -0.693 122.056 122.820 -0.120 0.000 1.841 65 A HA -0.126 4.194 4.320 -0.000 0.000 0.214 65 A C 2.242 179.742 177.584 -0.139 0.000 1.195 65 A CA 1.726 53.695 52.037 -0.113 0.000 0.611 65 A CB -1.009 17.923 19.000 -0.112 0.000 0.835 65 A HN 0.258 nan 8.150 nan 0.000 0.443 66 V N 0.225 119.972 119.914 -0.278 0.000 2.568 66 V HA -0.229 3.891 4.120 -0.000 0.000 0.253 66 V C 2.515 178.537 176.094 -0.119 0.000 1.072 66 V CA 2.393 64.552 62.300 -0.235 0.000 1.084 66 V CB -0.789 30.777 31.823 -0.429 0.000 0.676 66 V HN 0.705 nan 8.190 nan 0.000 0.469 67 E N 0.905 121.037 120.200 -0.114 0.000 2.072 67 E HA -0.140 4.210 4.350 -0.000 0.000 0.190 67 E C 1.907 178.490 176.600 -0.028 0.000 0.982 67 E CA 1.123 57.487 56.400 -0.061 0.000 0.803 67 E CB -0.210 29.455 29.700 -0.057 0.000 0.755 67 E HN 0.536 nan 8.360 nan 0.000 0.453 68 N N -0.569 118.114 118.700 -0.029 0.000 2.515 68 N HA -0.037 4.703 4.740 -0.000 0.000 0.185 68 N C 0.441 175.955 175.510 0.007 0.000 1.109 68 N CA 0.496 53.539 53.050 -0.012 0.000 0.903 68 N CB 0.721 39.198 38.487 -0.017 0.000 0.969 68 N HN 0.075 nan 8.380 nan 0.000 0.450 69 V N -0.243 119.686 119.914 0.026 0.000 3.427 69 V HA 0.123 4.243 4.120 -0.000 0.000 0.305 69 V C 0.742 176.928 176.094 0.153 0.000 1.412 69 V CA -0.232 62.119 62.300 0.085 0.000 1.086 69 V CB -0.065 31.830 31.823 0.120 0.000 0.964 69 V HN 0.030 nan 8.190 nan 0.000 0.439 70 K N 3.924 124.377 120.400 0.089 0.000 2.292 70 K HA 0.207 4.527 4.320 -0.000 0.000 0.290 70 K C -2.390 174.278 176.600 0.114 0.000 1.083 70 K CA -1.868 54.475 56.287 0.094 0.000 0.918 70 K CB 0.765 33.285 32.500 0.034 0.000 1.089 70 K HN 0.164 nan 8.250 nan 0.000 0.473 71 P HA -0.016 nan 4.420 nan 0.000 0.265 71 P C -0.300 177.062 177.300 0.103 0.000 1.222 71 P CA 0.122 63.330 63.100 0.180 0.000 0.767 71 P CB 1.130 33.028 31.700 0.330 0.000 0.801 72 R N 3.632 124.172 120.500 0.068 0.000 2.090 72 R HA 0.077 4.417 4.340 -0.000 0.000 0.228 72 R C 0.695 177.022 176.300 0.046 0.000 1.110 72 R CA 1.100 57.227 56.100 0.045 0.000 0.973 72 R CB 0.121 30.439 30.300 0.030 0.000 0.869 72 R HN 0.469 nan 8.270 nan 0.000 0.440 73 M N -0.400 119.233 119.600 0.056 0.000 2.618 73 M HA 0.264 4.744 4.480 -0.000 0.000 0.281 73 M C -1.637 174.708 176.300 0.074 0.000 1.267 73 M CA -0.865 54.469 55.300 0.056 0.000 0.845 73 M CB 2.953 35.579 32.600 0.043 0.000 1.732 73 M HN 0.052 nan 8.290 nan 0.000 0.461 74 E N 0.019 120.266 120.200 0.077 0.000 2.412 74 E HA 0.620 4.970 4.350 -0.000 0.000 0.279 74 E C -1.417 175.233 176.600 0.084 0.000 0.984 74 E CA -1.160 55.292 56.400 0.088 0.000 0.788 74 E CB 1.935 31.701 29.700 0.110 0.000 1.277 74 E HN 0.482 nan 8.360 nan 0.000 0.455 75 V N -0.056 119.902 119.914 0.074 0.000 2.465 75 V HA 0.647 4.767 4.120 -0.000 0.000 0.279 75 V C -0.364 175.777 176.094 0.077 0.000 1.045 75 V CA -0.674 61.666 62.300 0.067 0.000 0.938 75 V CB 0.727 32.571 31.823 0.034 0.000 0.986 75 V HN 0.657 nan 8.190 nan 0.000 0.467 76 R N 3.058 123.614 120.500 0.094 0.000 2.599 76 R HA 0.598 4.938 4.340 -0.000 0.000 0.295 76 R C -0.294 176.032 176.300 0.043 0.000 0.963 76 R CA -0.553 55.600 56.100 0.088 0.000 0.883 76 R CB 2.197 32.591 30.300 0.156 0.000 1.171 76 R HN 0.815 nan 8.270 nan 0.000 0.450 77 S N 1.926 117.633 115.700 0.012 0.000 2.580 77 S HA 0.328 4.798 4.470 -0.000 0.000 0.274 77 S C -0.044 174.504 174.600 -0.088 0.000 1.329 77 S CA -0.290 57.897 58.200 -0.021 0.000 1.036 77 S CB 0.813 64.001 63.200 -0.021 0.000 0.919 77 S HN 0.472 nan 8.310 nan 0.000 0.515 78 R N 0.961 121.391 120.500 -0.116 0.000 2.604 78 R HA 0.265 4.605 4.340 -0.000 0.000 0.261 78 R C -1.486 174.678 176.300 -0.227 0.000 1.080 78 R CA -0.752 55.210 56.100 -0.230 0.000 0.917 78 R CB 0.923 31.003 30.300 -0.367 0.000 1.252 78 R HN 0.492 nan 8.270 nan 0.000 0.456 79 R N 1.630 121.982 120.500 -0.246 0.000 2.500 79 R HA 0.421 4.761 4.340 -0.000 0.000 0.275 79 R C -0.614 175.499 176.300 -0.312 0.000 1.051 79 R CA -0.435 55.517 56.100 -0.247 0.000 1.088 79 R CB 1.491 31.684 30.300 -0.179 0.000 1.063 79 R HN 0.444 nan 8.270 nan 0.000 0.511 80 V N -1.406 118.304 119.914 -0.341 0.000 2.637 80 V HA 0.425 4.545 4.120 -0.000 0.000 0.274 80 V C 0.735 176.686 176.094 -0.238 0.000 1.004 80 V CA -0.140 61.955 62.300 -0.342 0.000 0.894 80 V CB 0.957 32.478 31.823 -0.502 0.000 1.046 80 V HN 0.910 nan 8.190 nan 0.000 0.467 81 G N 2.413 111.115 108.800 -0.164 0.000 2.302 81 G HA2 0.064 4.024 3.960 -0.000 0.000 0.263 81 G HA3 0.064 4.024 3.960 -0.000 0.000 0.263 81 G C 1.316 176.160 174.900 -0.093 0.000 0.995 81 G CA 0.780 45.815 45.100 -0.107 0.000 0.622 81 G HN 2.648 nan 8.290 nan 0.000 0.538 82 G N -1.811 106.917 108.800 -0.119 0.000 2.598 82 G HA2 0.552 4.512 3.960 -0.000 0.000 0.221 82 G HA3 0.552 4.512 3.960 -0.000 0.000 0.221 82 G C -0.061 174.783 174.900 -0.094 0.000 1.019 82 G CA 1.075 46.120 45.100 -0.090 0.000 0.912 82 G HN 2.169 nan 8.290 nan 0.000 0.574 83 A N 0.105 122.830 122.820 -0.158 0.000 2.486 83 A HA 0.780 5.100 4.320 -0.000 0.000 0.300 83 A C -0.850 176.590 177.584 -0.240 0.000 1.048 83 A CA -0.731 51.217 52.037 -0.149 0.000 0.696 83 A CB 1.272 20.209 19.000 -0.105 0.000 1.278 83 A HN 0.113 nan 8.150 nan 0.000 0.405 84 N N 1.561 120.205 118.700 -0.094 0.000 2.419 84 N HA 0.331 5.071 4.740 -0.000 0.000 0.264 84 N C -1.405 174.193 175.510 0.147 0.000 1.031 84 N CA 0.437 53.456 53.050 -0.051 0.000 0.951 84 N CB 0.623 39.097 38.487 -0.022 0.000 1.101 84 N HN 0.645 nan 8.380 nan 0.000 0.488 85 Y N 0.720 121.021 120.300 0.002 0.000 2.341 85 Y HA 0.170 4.720 4.550 -0.000 0.000 0.337 85 Y C 0.744 176.601 175.900 -0.072 0.000 1.014 85 Y CA -1.128 56.970 58.100 -0.004 0.000 1.111 85 Y CB 1.647 40.270 38.460 0.273 0.000 1.194 85 Y HN 0.154 nan 8.280 nan 0.000 0.462 86 Q N 3.635 123.412 119.800 -0.039 0.000 2.815 86 Q HA 0.123 4.463 4.340 -0.000 0.000 0.235 86 Q C -0.552 175.443 176.000 -0.009 0.000 1.354 86 Q CA -0.172 55.602 55.803 -0.048 0.000 0.953 86 Q CB -0.017 28.654 28.738 -0.112 0.000 1.613 86 Q HN 0.389 nan 8.270 nan 0.000 0.572 87 V N 4.492 124.454 119.914 0.080 0.000 2.455 87 V HA 0.216 4.336 4.120 -0.000 0.000 0.273 87 V C -1.939 174.224 176.094 0.115 0.000 1.045 87 V CA -1.360 61.010 62.300 0.116 0.000 0.976 87 V CB 0.829 32.764 31.823 0.186 0.000 0.993 87 V HN 0.423 nan 8.190 nan 0.000 0.475 88 P HA 0.708 nan 4.420 nan 0.000 0.285 88 P C -0.742 176.621 177.300 0.104 0.000 1.269 88 P CA -0.731 62.421 63.100 0.085 0.000 0.844 88 P CB 1.446 33.177 31.700 0.051 0.000 1.094 89 M N -2.515 117.141 119.600 0.094 0.000 3.198 89 M HA 0.411 4.891 4.480 -0.000 0.000 0.273 89 M C -1.487 174.846 176.300 0.055 0.000 0.983 89 M CA -1.017 54.329 55.300 0.077 0.000 0.801 89 M CB 0.814 33.474 32.600 0.101 0.000 1.603 89 M HN -0.057 nan 8.290 nan 0.000 0.559 90 E N 1.357 121.574 120.200 0.029 0.000 2.415 90 E HA 0.414 4.764 4.350 -0.000 0.000 0.262 90 E C -0.594 176.015 176.600 0.015 0.000 1.038 90 E CA -0.180 56.230 56.400 0.017 0.000 0.921 90 E CB 0.646 30.346 29.700 -0.000 0.000 0.950 90 E HN 0.413 nan 8.360 nan 0.000 0.438 91 V N 1.517 121.443 119.914 0.020 0.000 2.997 91 V HA 0.243 4.363 4.120 -0.000 0.000 0.311 91 V C 0.469 176.561 176.094 -0.004 0.000 1.066 91 V CA -0.889 61.421 62.300 0.016 0.000 1.039 91 V CB 1.775 33.615 31.823 0.029 0.000 1.081 91 V HN 0.652 nan 8.190 nan 0.000 0.467 92 S N 2.682 118.374 115.700 -0.013 0.000 2.565 92 S HA 0.246 4.716 4.470 -0.000 0.000 0.276 92 S C -1.089 173.500 174.600 -0.019 0.000 1.326 92 S CA -1.133 57.054 58.200 -0.022 0.000 1.045 92 S CB 1.030 64.214 63.200 -0.027 0.000 0.918 92 S HN 0.676 nan 8.310 nan 0.000 0.505 93 P HA -0.149 nan 4.420 nan 0.000 0.216 93 P C 1.037 178.324 177.300 -0.022 0.000 1.150 93 P CA 1.265 64.355 63.100 -0.016 0.000 0.843 93 P CB 0.095 31.786 31.700 -0.015 0.000 0.787 94 R N -0.223 120.262 120.500 -0.025 0.000 2.070 94 R HA -0.068 4.272 4.340 -0.000 0.000 0.233 94 R C 2.763 179.036 176.300 -0.044 0.000 1.137 94 R CA 1.370 57.452 56.100 -0.030 0.000 0.945 94 R CB -0.642 29.641 30.300 -0.028 0.000 0.845 94 R HN 0.102 nan 8.270 nan 0.000 0.430 95 R N 1.189 121.661 120.500 -0.046 0.000 2.096 95 R HA -0.172 4.168 4.340 -0.000 0.000 0.235 95 R C 2.160 178.408 176.300 -0.088 0.000 1.127 95 R CA 1.650 57.709 56.100 -0.068 0.000 0.968 95 R CB 0.015 30.284 30.300 -0.051 0.000 0.861 95 R HN 0.341 nan 8.270 nan 0.000 0.440 96 Q N -0.020 119.749 119.800 -0.052 0.000 2.061 96 Q HA -0.273 4.067 4.340 -0.000 0.000 0.204 96 Q C 2.173 178.141 176.000 -0.054 0.000 0.984 96 Q CA 1.959 57.740 55.803 -0.037 0.000 0.846 96 Q CB -0.181 28.555 28.738 -0.003 0.000 0.902 96 Q HN 0.492 nan 8.270 nan 0.000 0.421 97 Q N 0.349 120.120 119.800 -0.048 0.000 2.124 97 Q HA -0.161 4.179 4.340 -0.000 0.000 0.202 97 Q C 1.972 177.931 176.000 -0.067 0.000 0.977 97 Q CA 1.616 57.392 55.803 -0.044 0.000 0.850 97 Q CB 0.112 28.833 28.738 -0.028 0.000 0.901 97 Q HN 0.238 nan 8.270 nan 0.000 0.429 98 S N 0.850 116.491 115.700 -0.098 0.000 2.345 98 S HA -0.111 4.359 4.470 -0.000 0.000 0.220 98 S C 1.929 176.388 174.600 -0.235 0.000 1.031 98 S CA 1.223 59.342 58.200 -0.135 0.000 0.996 98 S CB -0.301 62.820 63.200 -0.132 0.000 0.882 98 S HN 0.364 nan 8.310 nan 0.000 0.445 99 L N 1.320 122.332 121.223 -0.352 0.000 2.046 99 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 99 L C 2.856 179.377 176.870 -0.581 0.000 1.077 99 L CA 1.162 55.554 54.840 -0.746 0.000 0.747 99 L CB -0.880 40.575 42.059 -1.006 0.000 0.896 99 L HN 0.314 nan 8.230 nan 0.000 0.432 100 A N 0.694 123.403 122.820 -0.186 0.000 1.851 100 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 100 A C 2.262 179.895 177.584 0.081 0.000 1.195 100 A CA 1.697 53.776 52.037 0.069 0.000 0.622 100 A CB -0.941 18.087 19.000 0.048 0.000 0.831 100 A HN 0.350 nan 8.150 nan 0.000 0.444 101 L N -1.082 120.164 121.223 0.039 0.000 2.081 101 L HA -0.233 4.107 4.340 -0.000 0.000 0.212 101 L C 2.821 179.717 176.870 0.043 0.000 1.080 101 L CA 1.945 56.873 54.840 0.146 0.000 0.754 101 L CB -0.525 41.612 42.059 0.131 0.000 0.893 101 L HN 0.496 nan 8.230 nan 0.000 0.433 102 R N -0.445 120.001 120.500 -0.088 0.000 2.061 102 R HA -0.185 4.155 4.340 -0.000 0.000 0.230 102 R C 2.334 178.634 176.300 0.001 0.000 1.140 102 R CA 1.616 57.633 56.100 -0.138 0.000 0.940 102 R CB -0.291 29.838 30.300 -0.285 0.000 0.839 102 R HN 0.289 nan 8.270 nan 0.000 0.429 103 W N 0.981 122.290 121.300 0.015 0.000 2.321 103 W HA -0.203 4.457 4.660 -0.000 0.000 0.306 103 W C 2.017 178.563 176.519 0.045 0.000 1.217 103 W CA 0.611 57.969 57.345 0.022 0.000 1.257 103 W CB -0.798 28.674 29.460 0.020 0.000 1.145 103 W HN 0.214 nan 8.180 nan 0.000 0.509 104 L N -0.297 121.115 121.223 0.314 0.000 2.012 104 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 104 L C 2.266 179.276 176.870 0.234 0.000 1.073 104 L CA 1.535 56.542 54.840 0.278 0.000 0.748 104 L CB -1.796 40.484 42.059 0.368 0.000 0.891 104 L HN -0.132 nan 8.230 nan 0.000 0.431 105 V N -0.250 119.753 119.914 0.148 0.000 2.332 105 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 105 V C 2.579 178.715 176.094 0.069 0.000 1.055 105 V CA 1.580 63.903 62.300 0.037 0.000 1.038 105 V CB -0.629 31.112 31.823 -0.137 0.000 0.651 105 V HN 0.540 nan 8.190 nan 0.000 0.450 106 Q N 0.033 119.891 119.800 0.097 0.000 2.079 106 Q HA -0.088 4.252 4.340 -0.000 0.000 0.200 106 Q C 2.450 178.509 176.000 0.099 0.000 0.974 106 Q CA 1.555 57.418 55.803 0.100 0.000 0.840 106 Q CB -0.439 28.387 28.738 0.145 0.000 0.898 106 Q HN 0.650 nan 8.270 nan 0.000 0.430 107 A N 1.368 124.262 122.820 0.123 0.000 1.972 107 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 107 A C 2.306 179.944 177.584 0.090 0.000 1.169 107 A CA 1.552 53.646 52.037 0.096 0.000 0.635 107 A CB -0.679 18.383 19.000 0.104 0.000 0.810 107 A HN 0.391 nan 8.150 nan 0.000 0.446 108 A N 0.501 123.388 122.820 0.112 0.000 1.898 108 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 108 A C 1.851 179.479 177.584 0.073 0.000 1.181 108 A CA 1.615 53.717 52.037 0.108 0.000 0.620 108 A CB -0.571 18.515 19.000 0.142 0.000 0.819 108 A HN 0.557 nan 8.150 nan 0.000 0.442 109 N N 0.209 118.947 118.700 0.063 0.000 2.223 109 N HA -0.163 4.577 4.740 -0.000 0.000 0.185 109 N C 1.760 177.290 175.510 0.035 0.000 1.016 109 N CA 1.496 54.572 53.050 0.044 0.000 0.863 109 N CB -0.474 38.036 38.487 0.038 0.000 0.983 109 N HN 0.696 nan 8.380 nan 0.000 0.429 110 Q N 0.321 120.144 119.800 0.038 0.000 2.167 110 Q HA 0.025 4.365 4.340 -0.000 0.000 0.202 110 Q C 0.505 176.515 176.000 0.017 0.000 0.970 110 Q CA 0.640 56.459 55.803 0.026 0.000 0.855 110 Q CB 0.083 28.836 28.738 0.026 0.000 0.911 110 Q HN 0.302 nan 8.270 nan 0.000 0.438 111 R N 1.164 121.676 120.500 0.021 0.000 2.679 111 R HA -0.016 4.324 4.340 -0.000 0.000 0.268 111 R C -1.721 174.574 176.300 -0.008 0.000 1.044 111 R CA -0.991 55.111 56.100 0.003 0.000 1.105 111 R CB 0.042 30.345 30.300 0.005 0.000 0.989 111 R HN 0.008 nan 8.270 nan 0.000 0.447 112 P HA -0.035 nan 4.420 nan 0.000 0.236 112 P C -0.663 176.616 177.300 -0.034 0.000 1.177 112 P CA 0.654 63.738 63.100 -0.026 0.000 0.773 112 P CB 0.229 31.910 31.700 -0.032 0.000 0.878 113 E N 0.572 120.739 120.200 -0.054 0.000 2.481 113 E HA -0.083 4.267 4.350 -0.000 0.000 0.263 113 E C 1.190 177.779 176.600 -0.018 0.000 0.992 113 E CA 0.489 56.853 56.400 -0.060 0.000 0.938 113 E CB 0.647 30.299 29.700 -0.080 0.000 0.933 113 E HN 0.278 nan 8.360 nan 0.000 0.453 114 R N 1.561 122.055 120.500 -0.011 0.000 2.056 114 R HA 0.010 4.350 4.340 -0.000 0.000 0.227 114 R C 0.592 176.902 176.300 0.017 0.000 1.149 114 R CA 0.519 56.622 56.100 0.004 0.000 0.937 114 R CB -0.105 30.198 30.300 0.005 0.000 0.835 114 R HN 0.285 nan 8.270 nan 0.000 0.430 115 R N 0.840 121.355 120.500 0.025 0.000 2.594 115 R HA 0.150 4.490 4.340 -0.000 0.000 0.272 115 R C 0.939 177.269 176.300 0.050 0.000 1.074 115 R CA 0.178 56.300 56.100 0.038 0.000 1.105 115 R CB 0.396 30.722 30.300 0.043 0.000 1.008 115 R HN 0.291 nan 8.270 nan 0.000 0.472 116 A N 2.248 125.101 122.820 0.056 0.000 1.930 116 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 116 A C 2.064 179.704 177.584 0.093 0.000 1.175 116 A CA 1.797 53.877 52.037 0.070 0.000 0.627 116 A CB -0.489 18.552 19.000 0.067 0.000 0.815 116 A HN 0.781 nan 8.150 nan 0.000 0.443 117 A N 0.136 123.008 122.820 0.087 0.000 1.883 117 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 117 A C 2.349 179.995 177.584 0.103 0.000 1.186 117 A CA 2.472 54.562 52.037 0.089 0.000 0.624 117 A CB -1.379 17.660 19.000 0.065 0.000 0.822 117 A HN 1.183 nan 8.150 nan 0.000 0.444 118 V N -1.841 118.142 119.914 0.115 0.000 2.490 118 V HA -0.229 3.891 4.120 -0.000 0.000 0.250 118 V C 2.195 178.438 176.094 0.249 0.000 1.061 118 V CA 1.990 64.407 62.300 0.195 0.000 1.064 118 V CB -1.016 30.911 31.823 0.174 0.000 0.670 118 V HN 0.523 nan 8.190 nan 0.000 0.461 119 R N 0.424 121.009 120.500 0.142 0.000 2.073 119 R HA 0.060 4.400 4.340 -0.000 0.000 0.234 119 R C 2.399 178.799 176.300 0.167 0.000 1.134 119 R CA 2.082 58.257 56.100 0.125 0.000 0.952 119 R CB -0.526 29.826 30.300 0.087 0.000 0.850 119 R HN 0.493 nan 8.270 nan 0.000 0.433 120 I N 0.776 121.450 120.570 0.173 0.000 2.394 120 I HA -0.228 3.942 4.170 -0.000 0.000 0.251 120 I C 2.621 178.831 176.117 0.155 0.000 1.136 120 I CA 0.973 62.399 61.300 0.209 0.000 1.425 120 I CB -0.482 37.674 38.000 0.260 0.000 1.079 120 I HN 0.185 nan 8.210 nan 0.000 0.425 121 A N 0.821 123.714 122.820 0.122 0.000 1.835 121 A HA -0.254 4.066 4.320 -0.000 0.000 0.215 121 A C 2.095 179.693 177.584 0.024 0.000 1.199 121 A CA 1.846 53.905 52.037 0.036 0.000 0.615 121 A CB -1.136 17.862 19.000 -0.003 0.000 0.838 121 A HN 0.382 nan 8.150 nan 0.000 0.444 122 H N -0.988 118.103 119.070 0.034 0.000 2.387 122 H HA -0.090 4.466 4.556 -0.000 0.000 0.299 122 H C 2.068 177.419 175.328 0.038 0.000 1.099 122 H CA 1.738 57.805 56.048 0.030 0.000 1.315 122 H CB -0.046 29.733 29.762 0.028 0.000 1.380 122 H HN 0.588 nan 8.280 nan 0.000 0.513 123 E N 0.669 120.975 120.200 0.178 0.000 2.072 123 E HA -0.082 4.268 4.350 -0.000 0.000 0.191 123 E C 1.960 178.620 176.600 0.101 0.000 0.985 123 E CA 0.643 57.123 56.400 0.133 0.000 0.801 123 E CB -0.272 29.518 29.700 0.151 0.000 0.750 123 E HN 0.437 nan 8.360 nan 0.000 0.452 124 L N -0.418 120.862 121.223 0.095 0.000 2.191 124 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 124 L C 2.228 179.114 176.870 0.026 0.000 1.103 124 L CA 0.704 55.582 54.840 0.062 0.000 0.769 124 L CB -0.243 41.854 42.059 0.064 0.000 0.908 124 L HN 0.250 nan 8.230 nan 0.000 0.438 125 M N -0.340 119.269 119.600 0.016 0.000 2.081 125 M HA -0.182 4.298 4.480 -0.000 0.000 0.261 125 M C 1.746 178.052 176.300 0.011 0.000 1.075 125 M CA 1.755 57.053 55.300 -0.003 0.000 1.133 125 M CB -0.362 32.220 32.600 -0.029 0.000 1.330 125 M HN 0.043 nan 8.290 nan 0.000 0.414 126 D N 0.030 120.448 120.400 0.030 0.000 2.178 126 D HA -0.086 4.554 4.640 -0.000 0.000 0.201 126 D C 1.926 178.236 176.300 0.017 0.000 0.980 126 D CA 1.494 55.511 54.000 0.027 0.000 0.842 126 D CB -0.314 40.511 40.800 0.041 0.000 0.948 126 D HN 0.379 nan 8.370 nan 0.000 0.472 127 A N 0.871 123.704 122.820 0.022 0.000 1.873 127 A HA 0.050 4.370 4.320 -0.000 0.000 0.215 127 A C 2.288 179.868 177.584 -0.007 0.000 1.186 127 A CA 1.877 53.921 52.037 0.011 0.000 0.616 127 A CB -0.730 18.283 19.000 0.021 0.000 0.823 127 A HN 0.221 nan 8.150 nan 0.000 0.442 128 A N -0.297 122.516 122.820 -0.012 0.000 2.015 128 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 128 A C 1.973 179.549 177.584 -0.013 0.000 1.163 128 A CA 1.717 53.742 52.037 -0.020 0.000 0.646 128 A CB -0.447 18.542 19.000 -0.019 0.000 0.806 128 A HN 0.723 nan 8.150 nan 0.000 0.448 129 E N -0.982 119.214 120.200 -0.007 0.000 1.999 129 E HA 0.080 4.429 4.350 -0.000 0.000 0.194 129 E C 1.245 177.841 176.600 -0.007 0.000 0.995 129 E CA 1.416 57.813 56.400 -0.005 0.000 0.825 129 E CB -0.194 29.506 29.700 -0.001 0.000 0.777 129 E HN 0.544 nan 8.360 nan 0.000 0.459 130 G N 0.317 109.114 108.800 -0.006 0.000 4.251 130 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.221 130 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.221 130 G C -0.401 174.493 174.900 -0.010 0.000 0.836 130 G CA -0.010 45.084 45.100 -0.009 0.000 1.033 130 G HN 0.226 nan 8.290 nan 0.000 0.759 131 K N 0.052 120.448 120.400 -0.007 0.000 2.635 131 K HA 0.575 4.895 4.320 -0.000 0.000 0.266 131 K C -0.596 176.003 176.600 -0.002 0.000 1.033 131 K CA 0.007 56.289 56.287 -0.009 0.000 0.919 131 K CB 1.028 33.524 32.500 -0.007 0.000 1.289 131 K HN 0.766 nan 8.250 nan 0.000 0.463 132 G N 0.887 109.683 108.800 -0.007 0.000 2.623 132 G HA2 0.419 4.379 3.960 -0.000 0.000 0.290 132 G HA3 0.419 4.379 3.960 -0.000 0.000 0.290 132 G C 0.430 175.323 174.900 -0.011 0.000 1.437 132 G CA -0.241 44.862 45.100 0.004 0.000 0.798 132 G HN 0.522 nan 8.290 nan 0.000 0.488 133 G N 0.030 108.831 108.800 0.001 0.000 2.476 133 G HA2 0.088 4.048 3.960 -0.000 0.000 0.218 133 G HA3 0.088 4.048 3.960 -0.000 0.000 0.218 133 G C 1.918 176.792 174.900 -0.044 0.000 1.164 133 G CA 2.149 47.241 45.100 -0.014 0.000 0.768 133 G HN 1.403 nan 8.290 nan 0.000 0.560 134 A N -0.204 122.611 122.820 -0.009 0.000 1.968 134 A HA 0.221 4.541 4.320 -0.000 0.000 0.217 134 A C 2.580 180.102 177.584 -0.104 0.000 1.169 134 A CA 1.570 53.593 52.037 -0.024 0.000 0.638 134 A CB -0.365 18.706 19.000 0.118 0.000 0.812 134 A HN 0.258 nan 8.150 nan 0.000 0.446 135 V N 0.441 120.321 119.914 -0.056 0.000 2.343 135 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 135 V C 2.360 178.381 176.094 -0.121 0.000 1.051 135 V CA 2.274 64.534 62.300 -0.068 0.000 1.036 135 V CB -0.708 31.096 31.823 -0.032 0.000 0.654 135 V HN 0.523 nan 8.190 nan 0.000 0.451 136 K N 0.179 120.509 120.400 -0.116 0.000 2.147 136 K HA -0.149 4.171 4.320 -0.000 0.000 0.205 136 K C 2.176 178.658 176.600 -0.197 0.000 1.049 136 K CA 1.176 57.389 56.287 -0.124 0.000 0.936 136 K CB -0.199 32.247 32.500 -0.090 0.000 0.722 136 K HN 0.453 nan 8.250 nan 0.000 0.446 137 K N 1.047 121.270 120.400 -0.294 0.000 2.211 137 K HA -0.143 4.177 4.320 -0.000 0.000 0.203 137 K C 2.121 178.350 176.600 -0.618 0.000 1.050 137 K CA 0.942 56.948 56.287 -0.469 0.000 0.945 137 K CB 0.028 32.132 32.500 -0.660 0.000 0.732 137 K HN 0.099 nan 8.250 nan 0.000 0.451 138 K N 1.948 122.019 120.400 -0.549 0.000 2.031 138 K HA -0.162 4.158 4.320 -0.000 0.000 0.205 138 K C 1.599 178.078 176.600 -0.202 0.000 1.049 138 K CA 1.448 57.492 56.287 -0.404 0.000 0.939 138 K CB 0.092 32.483 32.500 -0.183 0.000 0.717 138 K HN 0.109 nan 8.250 nan 0.000 0.438 139 E N 0.695 120.803 120.200 -0.153 0.000 2.160 139 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 139 E C 1.685 178.229 176.600 -0.094 0.000 0.991 139 E CA 1.477 57.820 56.400 -0.094 0.000 0.810 139 E CB -0.107 29.546 29.700 -0.078 0.000 0.742 139 E HN 0.408 nan 8.360 nan 0.000 0.466 140 D N 0.284 120.605 120.400 -0.132 0.000 2.097 140 D HA -0.132 4.508 4.640 -0.000 0.000 0.197 140 D C 1.921 178.171 176.300 -0.083 0.000 0.984 140 D CA 0.897 54.832 54.000 -0.109 0.000 0.826 140 D CB 0.088 40.806 40.800 -0.137 0.000 0.973 140 D HN -0.037 nan 8.370 nan 0.000 0.460 141 V N 0.798 120.650 119.914 -0.103 0.000 2.343 141 V HA -0.182 3.938 4.120 -0.000 0.000 0.247 141 V C 2.276 178.368 176.094 -0.003 0.000 1.051 141 V CA 1.836 64.116 62.300 -0.032 0.000 1.036 141 V CB -0.551 31.279 31.823 0.012 0.000 0.654 141 V HN 0.280 nan 8.190 nan 0.000 0.451 142 E N -0.105 120.088 120.200 -0.012 0.000 2.204 142 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 142 E C 2.436 179.034 176.600 -0.003 0.000 0.990 142 E CA 0.870 57.272 56.400 0.003 0.000 0.821 142 E CB -0.165 29.534 29.700 -0.000 0.000 0.750 142 E HN 0.573 nan 8.360 nan 0.000 0.477 143 R N 0.208 120.697 120.500 -0.017 0.000 2.073 143 R HA -0.082 4.258 4.340 -0.000 0.000 0.234 143 R C 2.399 178.693 176.300 -0.010 0.000 1.134 143 R CA 1.274 57.364 56.100 -0.016 0.000 0.952 143 R CB -0.169 30.116 30.300 -0.025 0.000 0.850 143 R HN 0.161 nan 8.270 nan 0.000 0.433 144 M N 0.335 119.929 119.600 -0.010 0.000 2.149 144 M HA -0.136 4.344 4.480 -0.000 0.000 0.261 144 M C 2.404 178.704 176.300 0.000 0.000 1.064 144 M CA 1.632 56.928 55.300 -0.007 0.000 1.102 144 M CB -1.060 31.538 32.600 -0.002 0.000 1.369 144 M HN 0.211 nan 8.290 nan 0.000 0.408 145 A N 0.382 123.209 122.820 0.011 0.000 1.835 145 A HA -0.138 4.182 4.320 -0.000 0.000 0.215 145 A C 2.073 179.665 177.584 0.013 0.000 1.199 145 A CA 1.462 53.510 52.037 0.019 0.000 0.615 145 A CB -0.609 18.409 19.000 0.029 0.000 0.838 145 A HN 0.413 nan 8.150 nan 0.000 0.444 146 E N 0.102 120.308 120.200 0.010 0.000 2.265 146 E HA -0.102 4.248 4.350 -0.000 0.000 0.196 146 E C 2.202 178.805 176.600 0.006 0.000 0.996 146 E CA 1.061 57.466 56.400 0.008 0.000 0.832 146 E CB -0.590 29.113 29.700 0.004 0.000 0.756 146 E HN 0.578 nan 8.360 nan 0.000 0.491 147 A N 1.824 124.645 122.820 0.001 0.000 1.841 147 A HA -0.164 4.156 4.320 -0.000 0.000 0.214 147 A C 1.613 179.199 177.584 0.002 0.000 1.195 147 A CA 1.438 53.473 52.037 -0.002 0.000 0.611 147 A CB -0.519 18.475 19.000 -0.011 0.000 0.835 147 A HN 0.168 nan 8.150 nan 0.000 0.443 148 N N -0.566 118.131 118.700 -0.005 0.000 2.413 148 N HA 0.088 4.828 4.740 -0.000 0.000 0.207 148 N C 1.101 176.634 175.510 0.038 0.000 1.206 148 N CA 0.061 53.109 53.050 -0.003 0.000 0.832 148 N CB -0.208 38.241 38.487 -0.063 0.000 1.037 148 N HN 0.527 nan 8.380 nan 0.000 0.467 149 R N 0.682 121.199 120.500 0.029 0.000 2.249 149 R HA -0.104 4.236 4.340 -0.000 0.000 0.230 149 R C 1.630 177.943 176.300 0.022 0.000 1.121 149 R CA 1.074 57.187 56.100 0.022 0.000 0.997 149 R CB -0.029 30.281 30.300 0.015 0.000 0.867 149 R HN 0.291 nan 8.270 nan 0.000 0.465 150 A N 0.100 122.956 122.820 0.060 0.000 1.877 150 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 150 A C 1.421 178.981 177.584 -0.039 0.000 1.186 150 A CA 1.125 53.192 52.037 0.050 0.000 0.620 150 A CB -0.654 18.404 19.000 0.097 0.000 0.822 150 A HN 0.459 nan 8.150 nan 0.000 0.443 151 Y N -0.017 120.123 120.300 -0.267 0.000 2.578 151 Y HA 0.234 4.784 4.550 0.000 0.000 0.297 151 Y C 2.350 177.773 175.900 -0.795 0.000 1.176 151 Y CA -0.130 57.568 58.100 -0.670 0.000 1.315 151 Y CB -0.608 37.617 38.460 -0.392 0.000 1.031 151 Y HN 0.335 nan 8.280 nan 0.000 0.524 152 A N -0.118 122.538 122.820 -0.273 0.000 2.248 152 A HA -0.157 4.163 4.320 -0.000 0.000 0.210 152 A C 1.899 179.387 177.584 -0.160 0.000 1.174 152 A CA 1.017 52.972 52.037 -0.137 0.000 0.750 152 A CB -1.103 17.879 19.000 -0.030 0.000 0.780 152 A HN 0.712 nan 8.150 nan 0.000 0.478 153 H N -2.410 116.574 119.070 -0.142 0.000 2.456 153 H HA -0.118 4.438 4.556 0.000 0.000 0.296 153 H C -0.084 175.190 175.328 -0.090 0.000 1.079 153 H CA 0.867 56.793 56.048 -0.204 0.000 1.322 153 H CB -0.529 28.991 29.762 -0.403 0.000 1.388 153 H HN 0.666 nan 8.280 nan 0.000 0.538 154 Y N 2.248 122.605 120.300 0.095 0.000 2.724 154 Y HA 0.266 4.816 4.550 -0.000 0.000 0.332 154 Y C 1.264 177.313 175.900 0.249 0.000 1.276 154 Y CA -0.856 57.367 58.100 0.206 0.000 1.597 154 Y CB 0.321 38.905 38.460 0.207 0.000 1.584 154 Y HN 0.048 nan 8.280 nan 0.000 0.478 155 R N 1.828 122.544 120.500 0.361 0.000 2.115 155 R HA -0.125 4.215 4.340 -0.000 0.000 0.226 155 R C 0.605 177.138 176.300 0.389 0.000 1.100 155 R CA 0.739 57.020 56.100 0.303 0.000 0.980 155 R CB -0.151 30.239 30.300 0.151 0.000 0.875 155 R HN 0.758 nan 8.270 nan 0.000 0.445 156 W N 0.000 121.367 121.300 0.111 0.000 2.388 156 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 156 W CA 0.000 57.390 57.345 0.076 0.000 1.226 156 W CB 0.000 29.500 29.460 0.068 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535