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 2wrq_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 0.000 177.592 177.584 0.014 0.000 1.274 2 A CA 0.000 52.044 52.037 0.012 0.000 0.836 2 A CB 0.000 19.006 19.000 0.011 0.000 0.831 3 R N 0.588 121.095 120.500 0.010 0.000 2.257 3 R HA 0.209 4.549 4.340 0.000 0.000 0.195 3 R C 1.607 177.913 176.300 0.010 0.000 0.921 3 R CA 0.366 56.472 56.100 0.011 0.000 1.069 3 R CB 0.119 30.423 30.300 0.007 0.000 1.115 3 R HN 0.838 nan 8.270 nan 0.000 0.571 4 R N 0.453 120.958 120.500 0.008 0.000 1.165 4 R HA 0.140 4.480 4.340 0.000 0.000 0.087 4 R C 0.045 176.350 176.300 0.009 0.000 0.778 4 R CA 0.108 56.212 56.100 0.007 0.000 1.994 4 R CB -0.327 29.976 30.300 0.005 0.000 0.617 4 R HN -0.135 nan 8.270 nan 0.000 0.730 5 R N 1.934 122.438 120.500 0.007 0.000 2.537 5 R HA 0.037 4.377 4.340 0.000 0.000 0.280 5 R C 0.073 176.378 176.300 0.009 0.000 1.058 5 R CA 0.151 56.256 56.100 0.007 0.000 1.057 5 R CB 0.156 30.459 30.300 0.005 0.000 0.973 5 R HN 0.251 nan 8.270 nan 0.000 0.438 6 R N 3.303 123.809 120.500 0.010 0.000 3.419 6 R HA -0.092 4.248 4.340 0.000 0.000 0.236 6 R C 0.264 176.568 176.300 0.007 0.000 1.375 6 R CA 0.700 56.806 56.100 0.011 0.000 0.977 6 R CB -0.947 29.358 30.300 0.010 0.000 1.121 6 R HN 0.795 nan 8.270 nan 0.000 0.516 7 A N 2.547 125.372 122.820 0.008 0.000 5.476 7 A HA -0.341 3.979 4.320 0.000 0.000 0.327 7 A C 0.077 177.662 177.584 0.002 0.000 1.778 7 A CA 1.645 53.685 52.037 0.005 0.000 0.721 7 A CB -0.867 18.136 19.000 0.005 0.000 1.388 7 A HN 0.901 nan 8.150 nan 0.000 0.397 8 E N -3.098 117.102 120.200 -0.001 0.000 2.649 8 E HA 0.497 4.847 4.350 0.000 0.000 0.308 8 E C -1.499 175.098 176.600 -0.005 0.000 1.017 8 E CA 0.061 56.460 56.400 -0.002 0.000 0.848 8 E CB 0.679 30.378 29.700 -0.002 0.000 1.240 8 E HN 1.298 nan 8.360 nan 0.000 0.421 9 V N 5.490 125.401 119.914 -0.006 0.000 2.320 9 V HA 0.417 4.537 4.120 0.000 0.000 0.265 9 V C 0.849 176.939 176.094 -0.007 0.000 1.048 9 V CA -0.476 61.819 62.300 -0.008 0.000 0.865 9 V CB 0.483 32.301 31.823 -0.009 0.000 1.043 9 V HN 0.677 nan 8.190 nan 0.000 0.474 10 R N 3.585 124.080 120.500 -0.009 0.000 2.734 10 R HA 0.179 4.519 4.340 0.000 0.000 0.266 10 R C -0.074 176.222 176.300 -0.007 0.000 1.044 10 R CA -0.246 55.849 56.100 -0.008 0.000 1.128 10 R CB 0.606 30.900 30.300 -0.010 0.000 1.010 10 R HN 0.648 nan 8.270 nan 0.000 0.461 11 Q N 2.296 122.094 119.800 -0.004 0.000 2.215 11 Q HA 0.362 4.702 4.340 0.000 0.000 0.256 11 Q C -0.791 175.209 176.000 -0.001 0.000 0.972 11 Q CA -0.514 55.288 55.803 -0.002 0.000 0.889 11 Q CB 1.529 30.268 28.738 0.001 0.000 1.281 11 Q HN 0.679 nan 8.270 nan 0.000 0.456 12 L N 0.985 122.210 121.223 0.002 0.000 2.657 12 L HA 0.448 4.788 4.340 0.000 0.000 0.240 12 L C -0.213 176.662 176.870 0.009 0.000 1.151 12 L CA -0.653 54.189 54.840 0.004 0.000 0.831 12 L CB 1.016 43.080 42.059 0.009 0.000 1.539 12 L HN 0.502 nan 8.230 nan 0.000 0.511 13 Q N 0.609 120.416 119.800 0.012 0.000 2.292 13 Q HA 0.377 4.717 4.340 0.000 0.000 0.270 13 Q C -2.389 173.628 176.000 0.027 0.000 1.024 13 Q CA -1.949 53.863 55.803 0.016 0.000 0.768 13 Q CB 2.045 30.790 28.738 0.011 0.000 1.250 13 Q HN 0.196 nan 8.270 nan 0.000 0.447 14 P HA -0.159 nan 4.420 nan 0.000 0.266 14 P C -0.434 176.899 177.300 0.055 0.000 1.162 14 P CA 0.461 63.588 63.100 0.044 0.000 0.758 14 P CB 0.531 32.254 31.700 0.037 0.000 0.774 15 D N 1.679 122.126 120.400 0.078 0.000 2.362 15 D HA 0.015 4.655 4.640 0.000 0.000 0.242 15 D C 0.551 176.906 176.300 0.091 0.000 1.132 15 D CA 0.141 54.204 54.000 0.106 0.000 0.907 15 D CB 0.426 41.322 40.800 0.161 0.000 1.195 15 D HN 0.238 nan 8.370 nan 0.000 0.429 16 L N 2.734 124.024 121.223 0.110 0.000 2.688 16 L HA 0.144 4.484 4.340 0.000 0.000 0.234 16 L C 0.569 177.459 176.870 0.033 0.000 1.192 16 L CA -0.276 54.609 54.840 0.074 0.000 0.984 16 L CB 0.065 42.177 42.059 0.088 0.000 1.232 16 L HN 0.271 nan 8.230 nan 0.000 0.465 17 V N -2.728 117.195 119.914 0.015 0.000 5.317 17 V HA -0.032 4.088 4.120 0.000 0.000 0.120 17 V C 0.650 176.626 176.094 -0.196 0.000 1.105 17 V CA -0.087 62.103 62.300 -0.183 0.000 1.161 17 V CB -0.017 31.606 31.823 -0.332 0.000 1.653 17 V HN 0.031 nan 8.190 nan 0.000 0.610 18 Y N 1.891 122.218 120.300 0.045 0.000 2.477 18 Y HA 0.388 4.938 4.550 0.000 0.000 0.303 18 Y C 1.878 177.808 175.900 0.050 0.000 1.202 18 Y CA 0.862 58.985 58.100 0.039 0.000 1.282 18 Y CB 0.091 38.583 38.460 0.054 0.000 1.071 18 Y HN 0.582 nan 8.280 nan 0.000 0.510 19 G N -0.097 108.795 108.800 0.153 0.000 4.300 19 G HA2 -0.417 3.543 3.960 0.000 0.000 0.222 19 G HA3 -0.417 3.543 3.960 0.000 0.000 0.222 19 G C 0.351 175.324 174.900 0.122 0.000 1.344 19 G CA 0.454 45.621 45.100 0.113 0.000 1.014 19 G HN 0.400 nan 8.290 nan 0.000 0.641 20 D N 1.908 122.396 120.400 0.146 0.000 2.982 20 D HA 0.101 4.741 4.640 0.000 0.000 0.222 20 D C 2.153 178.527 176.300 0.122 0.000 1.124 20 D CA 0.932 55.011 54.000 0.131 0.000 0.810 20 D CB 0.856 41.751 40.800 0.157 0.000 1.152 20 D HN 0.902 nan 8.370 nan 0.000 0.538 21 V N 3.074 123.042 119.914 0.090 0.000 2.594 21 V HA -0.210 3.910 4.120 0.000 0.000 0.253 21 V C 2.369 178.513 176.094 0.084 0.000 1.069 21 V CA 1.094 63.437 62.300 0.072 0.000 1.082 21 V CB -0.709 31.144 31.823 0.049 0.000 0.680 21 V HN 0.621 nan 8.190 nan 0.000 0.469 22 L N -0.053 121.236 121.223 0.109 0.000 2.187 22 L HA -0.114 4.226 4.340 0.000 0.000 0.213 22 L C 2.450 179.461 176.870 0.235 0.000 1.100 22 L CA 1.713 56.638 54.840 0.141 0.000 0.765 22 L CB -0.146 41.995 42.059 0.138 0.000 0.904 22 L HN 0.288 nan 8.230 nan 0.000 0.437 23 V N 0.158 120.196 119.914 0.206 0.000 2.237 23 V HA -0.320 3.800 4.120 0.000 0.000 0.245 23 V C 2.750 178.804 176.094 -0.066 0.000 1.046 23 V CA 2.406 64.728 62.300 0.035 0.000 1.007 23 V CB -1.502 30.349 31.823 0.048 0.000 0.638 23 V HN 0.717 nan 8.190 nan 0.000 0.445 24 T N -0.430 114.118 114.554 -0.009 0.000 2.803 24 T HA -0.207 4.143 4.350 0.000 0.000 0.269 24 T C 1.913 176.596 174.700 -0.028 0.000 1.052 24 T CA 1.612 63.691 62.100 -0.036 0.000 1.136 24 T CB -0.629 68.240 68.868 0.001 0.000 0.864 24 T HN 0.518 nan 8.240 nan 0.000 0.467 25 A N 1.239 124.074 122.820 0.025 0.000 1.865 25 A HA 0.054 4.374 4.320 0.000 0.000 0.217 25 A C 2.043 179.640 177.584 0.022 0.000 1.191 25 A CA 1.583 53.633 52.037 0.021 0.000 0.623 25 A CB -1.209 17.817 19.000 0.043 0.000 0.826 25 A HN 0.496 nan 8.150 nan 0.000 0.444 26 F N 0.883 120.798 119.950 -0.059 0.000 2.046 26 F HA -0.190 4.337 4.527 -0.000 0.000 0.297 26 F C 1.988 177.688 175.800 -0.165 0.000 1.123 26 F CA 1.724 59.688 58.000 -0.061 0.000 1.199 26 F CB -0.411 38.660 39.000 0.118 0.000 0.972 26 F HN 0.221 nan 8.300 nan 0.000 0.474 27 I N 0.657 121.110 120.570 -0.195 0.000 2.109 27 I HA -0.539 3.631 4.170 0.000 0.000 0.233 27 I C 2.224 178.197 176.117 -0.240 0.000 1.005 27 I CA 1.868 62.999 61.300 -0.281 0.000 1.294 27 I CB -1.174 36.684 38.000 -0.237 0.000 1.005 27 I HN 0.251 nan 8.210 nan 0.000 0.392 28 N N 1.233 119.836 118.700 -0.162 0.000 2.204 28 N HA -0.274 4.466 4.740 0.000 0.000 0.192 28 N C 1.623 177.038 175.510 -0.159 0.000 0.938 28 N CA 1.962 54.934 53.050 -0.130 0.000 0.904 28 N CB -0.755 37.676 38.487 -0.093 0.000 1.069 28 N HN 0.398 nan 8.380 nan 0.000 0.711 29 K N 0.848 121.125 120.400 -0.205 0.000 2.059 29 K HA -0.081 4.239 4.320 0.000 0.000 0.212 29 K C 2.122 178.584 176.600 -0.229 0.000 1.050 29 K CA 0.665 56.821 56.287 -0.218 0.000 0.927 29 K CB -0.765 31.572 32.500 -0.273 0.000 0.714 29 K HN 0.276 nan 8.250 nan 0.000 0.447 30 I N 1.146 121.523 120.570 -0.322 0.000 2.236 30 I HA -0.231 3.939 4.170 0.000 0.000 0.249 30 I C 1.830 177.867 176.117 -0.134 0.000 1.102 30 I CA 0.782 61.940 61.300 -0.237 0.000 1.365 30 I CB -0.963 36.905 38.000 -0.221 0.000 1.051 30 I HN 0.311 nan 8.210 nan 0.000 0.420 31 M N 0.821 120.345 119.600 -0.127 0.000 2.043 31 M HA 0.215 4.695 4.480 0.000 0.000 0.272 31 M C -0.360 175.900 176.300 -0.068 0.000 1.279 31 M CA 0.614 55.863 55.300 -0.085 0.000 1.109 31 M CB 0.679 33.231 32.600 -0.080 0.000 1.377 31 M HN 0.030 nan 8.290 nan 0.000 0.469 32 R N 0.557 121.028 120.500 -0.049 0.000 2.725 32 R HA 0.166 4.506 4.340 0.000 0.000 0.254 32 R C -1.381 174.901 176.300 -0.029 0.000 1.076 32 R CA -0.648 55.430 56.100 -0.037 0.000 0.940 32 R CB 0.968 31.250 30.300 -0.030 0.000 1.260 32 R HN 0.914 nan 8.270 nan 0.000 0.466 33 D N 0.650 121.035 120.400 -0.025 0.000 2.911 33 D HA -0.203 4.437 4.640 0.000 0.000 0.227 33 D C 0.764 177.052 176.300 -0.020 0.000 1.164 33 D CA 1.911 55.899 54.000 -0.019 0.000 0.782 33 D CB -1.120 39.671 40.800 -0.015 0.000 1.094 33 D HN 1.106 nan 8.370 nan 0.000 0.425 34 G N 0.077 108.862 108.800 -0.025 0.000 2.168 34 G HA2 -0.418 3.542 3.960 0.000 0.000 0.257 34 G HA3 -0.418 3.542 3.960 0.000 0.000 0.257 34 G C 0.623 175.509 174.900 -0.023 0.000 0.997 34 G CA 0.833 45.918 45.100 -0.024 0.000 0.708 34 G HN 0.513 nan 8.290 nan 0.000 0.520 35 K N 0.036 120.421 120.400 -0.025 0.000 2.665 35 K HA 0.236 4.556 4.320 0.000 0.000 0.214 35 K C 1.952 178.535 176.600 -0.029 0.000 1.032 35 K CA 0.268 56.542 56.287 -0.022 0.000 1.198 35 K CB 0.133 32.621 32.500 -0.019 0.000 0.941 35 K HN 0.372 nan 8.250 nan 0.000 0.491 36 K N 1.299 121.678 120.400 -0.035 0.000 2.184 36 K HA -0.292 4.028 4.320 0.000 0.000 0.210 36 K C 1.324 177.896 176.600 -0.046 0.000 1.048 36 K CA 1.497 57.756 56.287 -0.047 0.000 0.931 36 K CB 0.017 32.493 32.500 -0.040 0.000 0.718 36 K HN 0.309 nan 8.250 nan 0.000 0.465 37 N N 0.679 119.363 118.700 -0.027 0.000 2.005 37 N HA -0.236 4.504 4.740 0.000 0.000 0.194 37 N C 1.709 177.204 175.510 -0.025 0.000 1.088 37 N CA 1.393 54.433 53.050 -0.017 0.000 0.889 37 N CB -0.747 37.738 38.487 -0.004 0.000 1.069 37 N HN 0.028 nan 8.380 nan 0.000 0.444 38 L N 1.565 122.780 121.223 -0.014 0.000 2.064 38 L HA -0.233 4.107 4.340 0.000 0.000 0.216 38 L C 2.419 179.273 176.870 -0.027 0.000 1.077 38 L CA 1.878 56.712 54.840 -0.010 0.000 0.766 38 L CB -1.194 40.863 42.059 -0.004 0.000 0.890 38 L HN 0.315 nan 8.230 nan 0.000 0.435 39 A N -1.068 121.727 122.820 -0.041 0.000 1.896 39 A HA -0.301 4.019 4.320 0.000 0.000 0.220 39 A C 2.409 179.940 177.584 -0.089 0.000 1.206 39 A CA 2.710 54.710 52.037 -0.062 0.000 0.647 39 A CB -1.087 17.869 19.000 -0.072 0.000 0.828 39 A HN 0.502 nan 8.150 nan 0.000 0.455 40 A N -1.087 121.652 122.820 -0.135 0.000 1.935 40 A HA 0.043 4.363 4.320 0.000 0.000 0.214 40 A C 2.131 179.469 177.584 -0.411 0.000 1.178 40 A CA 1.110 52.979 52.037 -0.280 0.000 0.640 40 A CB -0.341 18.485 19.000 -0.290 0.000 0.825 40 A HN 0.517 nan 8.150 nan 0.000 0.447 41 R N -0.034 120.357 120.500 -0.182 0.000 2.117 41 R HA -0.112 4.228 4.340 0.000 0.000 0.243 41 R C 1.821 178.141 176.300 0.032 0.000 1.143 41 R CA 1.715 57.801 56.100 -0.022 0.000 0.968 41 R CB -0.580 29.744 30.300 0.040 0.000 0.863 41 R HN 0.582 nan 8.270 nan 0.000 0.444 42 I N -0.215 120.365 120.570 0.016 0.000 2.090 42 I HA -0.309 3.861 4.170 0.000 0.000 0.236 42 I C 2.141 178.328 176.117 0.117 0.000 1.064 42 I CA 1.307 62.647 61.300 0.067 0.000 1.324 42 I CB -0.407 37.636 38.000 0.071 0.000 1.044 42 I HN 0.086 nan 8.210 nan 0.000 0.399 43 F N 1.193 121.128 119.950 -0.024 0.000 2.176 43 F HA -0.329 4.198 4.527 -0.000 0.000 0.301 43 F C 2.250 178.150 175.800 0.166 0.000 1.071 43 F CA 1.597 59.629 58.000 0.052 0.000 1.289 43 F CB -0.643 38.330 39.000 -0.045 0.000 1.028 43 F HN 0.091 nan 8.300 nan 0.000 0.494 44 Y N 0.015 120.281 120.300 -0.058 0.000 2.114 44 Y HA -0.216 4.334 4.550 0.000 0.000 0.284 44 Y C 2.396 178.214 175.900 -0.136 0.000 1.119 44 Y CA 0.419 58.430 58.100 -0.147 0.000 1.108 44 Y CB -0.599 37.844 38.460 -0.028 0.000 0.995 44 Y HN -0.054 nan 8.280 nan 0.000 0.491 45 D N 0.450 120.922 120.400 0.119 0.000 2.228 45 D HA -0.210 4.430 4.640 0.000 0.000 0.203 45 D C 1.998 178.291 176.300 -0.012 0.000 0.988 45 D CA 1.198 55.221 54.000 0.038 0.000 0.864 45 D CB -0.432 40.391 40.800 0.037 0.000 0.928 45 D HN 0.356 nan 8.370 nan 0.000 0.469 46 A N 0.240 123.046 122.820 -0.023 0.000 1.877 46 A HA -0.212 4.108 4.320 0.000 0.000 0.216 46 A C 2.461 179.980 177.584 -0.108 0.000 1.186 46 A CA 1.411 53.415 52.037 -0.055 0.000 0.620 46 A CB -1.048 17.937 19.000 -0.025 0.000 0.822 46 A HN 0.390 nan 8.150 nan 0.000 0.443 47 C N -0.488 118.705 119.300 -0.178 0.000 2.367 47 C HA -0.185 4.275 4.460 0.000 0.000 0.276 47 C C 2.675 177.613 174.990 -0.087 0.000 1.195 47 C CA 1.449 60.367 59.018 -0.166 0.000 1.756 47 C CB -1.262 26.388 27.740 -0.150 0.000 2.046 47 C HN 0.647 nan 8.230 nan 0.000 0.453 48 K N 0.497 120.857 120.400 -0.065 0.000 2.001 48 K HA -0.221 4.099 4.320 0.000 0.000 0.223 48 K C 1.849 178.421 176.600 -0.047 0.000 1.055 48 K CA 1.786 58.044 56.287 -0.048 0.000 0.965 48 K CB -0.468 32.010 32.500 -0.037 0.000 0.730 48 K HN 0.362 nan 8.250 nan 0.000 0.449 49 I N 1.438 121.974 120.570 -0.056 0.000 2.143 49 I HA -0.319 3.851 4.170 0.000 0.000 0.245 49 I C 2.389 178.477 176.117 -0.049 0.000 1.068 49 I CA 1.540 62.801 61.300 -0.064 0.000 1.326 49 I CB -1.084 36.849 38.000 -0.112 0.000 1.028 49 I HN 0.221 nan 8.210 nan 0.000 0.412 50 I N 0.414 120.954 120.570 -0.050 0.000 2.127 50 I HA -0.256 3.914 4.170 0.000 0.000 0.241 50 I C 2.292 178.394 176.117 -0.024 0.000 1.075 50 I CA 1.366 62.647 61.300 -0.032 0.000 1.334 50 I CB -1.554 36.420 38.000 -0.043 0.000 1.040 50 I HN 0.339 nan 8.210 nan 0.000 0.405 51 Q N 0.494 120.276 119.800 -0.030 0.000 2.561 51 Q HA -0.144 4.196 4.340 0.000 0.000 0.217 51 Q C 1.501 177.492 176.000 -0.014 0.000 0.980 51 Q CA 0.809 56.600 55.803 -0.020 0.000 0.927 51 Q CB 0.156 28.883 28.738 -0.020 0.000 0.980 51 Q HN 0.574 nan 8.270 nan 0.000 0.525 52 E N -0.678 119.513 120.200 -0.014 0.000 2.949 52 E HA 0.054 4.404 4.350 0.000 0.000 0.182 52 E C 1.591 178.192 176.600 0.001 0.000 1.154 52 E CA -0.116 56.279 56.400 -0.008 0.000 1.205 52 E CB 0.096 29.790 29.700 -0.011 0.000 1.865 52 E HN -0.009 nan 8.360 nan 0.000 0.516 53 K N 0.840 121.242 120.400 0.005 0.000 2.107 53 K HA -0.115 4.205 4.320 0.000 0.000 0.211 53 K C 1.437 178.049 176.600 0.020 0.000 1.049 53 K CA 1.213 57.513 56.287 0.021 0.000 0.927 53 K CB -0.663 31.859 32.500 0.038 0.000 0.714 53 K HN 0.208 nan 8.250 nan 0.000 0.452 54 T N -1.783 112.779 114.554 0.014 0.000 2.885 54 T HA 0.510 4.860 4.350 0.000 0.000 0.285 54 T C 0.816 175.517 174.700 0.003 0.000 1.019 54 T CA -0.444 61.663 62.100 0.011 0.000 1.010 54 T CB 1.922 70.799 68.868 0.014 0.000 1.022 54 T HN 0.175 nan 8.240 nan 0.000 0.466 55 G N 2.305 111.107 108.800 0.002 0.000 3.042 55 G HA2 0.150 4.110 3.960 0.000 0.000 0.212 55 G HA3 0.150 4.110 3.960 0.000 0.000 0.212 55 G C 0.419 175.317 174.900 -0.003 0.000 1.166 55 G CA -0.116 44.983 45.100 -0.001 0.000 0.767 55 G HN 0.620 nan 8.290 nan 0.000 0.546 56 Q N 1.174 120.971 119.800 -0.004 0.000 2.306 56 Q HA 0.207 4.547 4.340 0.000 0.000 0.241 56 Q C -0.182 175.808 176.000 -0.017 0.000 0.948 56 Q CA -0.130 55.668 55.803 -0.008 0.000 0.886 56 Q CB 1.205 29.939 28.738 -0.007 0.000 1.227 56 Q HN 0.480 nan 8.270 nan 0.000 0.457 57 E N 3.543 123.730 120.200 -0.023 0.000 2.414 57 E HA -0.041 4.309 4.350 0.000 0.000 0.263 57 E C -1.433 175.122 176.600 -0.075 0.000 1.000 57 E CA -1.244 55.132 56.400 -0.040 0.000 0.914 57 E CB 0.338 30.015 29.700 -0.039 0.000 0.948 57 E HN 0.353 nan 8.360 nan 0.000 0.444 58 P HA -0.253 nan 4.420 nan 0.000 0.210 58 P C 1.593 178.777 177.300 -0.193 0.000 1.185 58 P CA 1.009 64.020 63.100 -0.149 0.000 0.924 58 P CB 0.067 31.655 31.700 -0.186 0.000 0.786 59 L N 0.514 121.465 121.223 -0.452 0.000 2.040 59 L HA -0.262 4.078 4.340 0.000 0.000 0.228 59 L C 2.644 179.453 176.870 -0.102 0.000 1.092 59 L CA 2.715 57.289 54.840 -0.444 0.000 0.805 59 L CB -1.738 39.892 42.059 -0.715 0.000 0.905 59 L HN -0.091 nan 8.230 nan 0.000 0.443 60 K N -0.721 119.620 120.400 -0.098 0.000 1.988 60 K HA -0.181 4.139 4.320 0.000 0.000 0.221 60 K C 1.830 178.430 176.600 -0.000 0.000 1.053 60 K CA 2.600 58.867 56.287 -0.034 0.000 0.959 60 K CB -1.062 31.418 32.500 -0.035 0.000 0.728 60 K HN 0.294 nan 8.250 nan 0.000 0.447 61 V N 0.921 120.836 119.914 0.002 0.000 2.215 61 V HA -0.276 3.844 4.120 0.000 0.000 0.249 61 V C 2.118 178.241 176.094 0.048 0.000 1.054 61 V CA 2.308 64.619 62.300 0.018 0.000 1.012 61 V CB -0.858 30.977 31.823 0.019 0.000 0.639 61 V HN 0.462 nan 8.190 nan 0.000 0.448 62 F N 1.431 121.326 119.950 -0.093 0.000 2.068 62 F HA -0.424 4.103 4.527 0.000 0.000 0.289 62 F C 2.383 178.120 175.800 -0.105 0.000 1.089 62 F CA 2.927 60.864 58.000 -0.105 0.000 1.263 62 F CB -0.664 38.298 39.000 -0.065 0.000 0.955 62 F HN 0.135 nan 8.300 nan 0.000 0.501 63 K N 0.361 120.725 120.400 -0.060 0.000 1.965 63 K HA -0.246 4.074 4.320 0.000 0.000 0.214 63 K C 2.176 178.689 176.600 -0.144 0.000 1.046 63 K CA 1.922 58.108 56.287 -0.167 0.000 0.944 63 K CB -1.195 31.287 32.500 -0.030 0.000 0.726 63 K HN 0.392 nan 8.250 nan 0.000 0.441 64 Q N 0.206 119.965 119.800 -0.069 0.000 2.197 64 Q HA -0.190 4.150 4.340 0.000 0.000 0.211 64 Q C 1.682 177.645 176.000 -0.062 0.000 0.993 64 Q CA 2.410 58.183 55.803 -0.051 0.000 0.883 64 Q CB -0.756 27.967 28.738 -0.026 0.000 0.916 64 Q HN 0.414 nan 8.270 nan 0.000 0.418 65 A N -0.752 122.019 122.820 -0.081 0.000 1.832 65 A HA -0.123 4.197 4.320 0.000 0.000 0.214 65 A C 2.286 179.808 177.584 -0.104 0.000 1.200 65 A CA 1.654 53.646 52.037 -0.074 0.000 0.610 65 A CB -1.089 17.866 19.000 -0.074 0.000 0.842 65 A HN 0.261 nan 8.150 nan 0.000 0.444 66 V N 0.334 120.119 119.914 -0.216 0.000 2.453 66 V HA -0.257 3.863 4.120 0.000 0.000 0.252 66 V C 2.561 178.583 176.094 -0.120 0.000 1.068 66 V CA 2.535 64.705 62.300 -0.216 0.000 1.070 66 V CB -0.734 30.841 31.823 -0.412 0.000 0.664 66 V HN 0.727 nan 8.190 nan 0.000 0.461 67 E N 0.141 120.275 120.200 -0.109 0.000 2.285 67 E HA -0.099 4.251 4.350 0.000 0.000 0.194 67 E C 1.793 178.376 176.600 -0.028 0.000 0.997 67 E CA 0.602 56.965 56.400 -0.061 0.000 0.845 67 E CB -0.207 29.460 29.700 -0.055 0.000 0.782 67 E HN 0.497 nan 8.360 nan 0.000 0.491 68 N N -0.396 118.289 118.700 -0.025 0.000 2.383 68 N HA -0.003 4.737 4.740 0.000 0.000 0.192 68 N C 0.007 175.530 175.510 0.021 0.000 1.141 68 N CA 0.192 53.241 53.050 -0.003 0.000 0.851 68 N CB 1.034 39.518 38.487 -0.005 0.000 0.976 68 N HN 0.038 nan 8.380 nan 0.000 0.465 69 V N 0.081 120.016 119.914 0.035 0.000 3.276 69 V HA 0.173 4.293 4.120 0.000 0.000 0.319 69 V C -0.177 176.005 176.094 0.147 0.000 1.476 69 V CA -0.114 62.246 62.300 0.101 0.000 1.097 69 V CB 0.193 32.097 31.823 0.135 0.000 0.988 69 V HN -0.050 nan 8.190 nan 0.000 0.473 70 K N 4.094 124.539 120.400 0.075 0.000 2.250 70 K HA 0.297 4.617 4.320 0.000 0.000 0.285 70 K C -2.512 174.144 176.600 0.092 0.000 1.097 70 K CA -1.622 54.704 56.287 0.065 0.000 0.913 70 K CB 0.998 33.501 32.500 0.005 0.000 1.179 70 K HN 0.223 nan 8.250 nan 0.000 0.462 71 P HA -0.007 nan 4.420 nan 0.000 0.269 71 P C 0.184 177.536 177.300 0.086 0.000 1.263 71 P CA -0.021 63.166 63.100 0.146 0.000 0.813 71 P CB 1.128 32.984 31.700 0.260 0.000 0.868 72 R N 5.396 125.927 120.500 0.051 0.000 2.196 72 R HA -0.199 4.141 4.340 0.000 0.000 0.234 72 R C 0.881 177.197 176.300 0.026 0.000 1.113 72 R CA 1.929 58.046 56.100 0.029 0.000 0.899 72 R CB -0.506 29.806 30.300 0.020 0.000 0.863 72 R HN 0.404 nan 8.270 nan 0.000 0.430 73 M N -1.041 118.577 119.600 0.031 0.000 2.734 73 M HA 0.352 4.832 4.480 0.000 0.000 0.264 73 M C -0.713 175.615 176.300 0.046 0.000 1.080 73 M CA -0.593 54.722 55.300 0.025 0.000 0.981 73 M CB 1.730 34.342 32.600 0.020 0.000 1.514 73 M HN 0.392 nan 8.290 nan 0.000 0.569 74 E N -0.813 119.412 120.200 0.042 0.000 2.392 74 E HA 0.467 4.817 4.350 0.000 0.000 0.281 74 E C -1.644 174.990 176.600 0.057 0.000 1.088 74 E CA -1.146 55.292 56.400 0.062 0.000 0.850 74 E CB 1.237 30.986 29.700 0.081 0.000 1.267 74 E HN 0.516 nan 8.360 nan 0.000 0.438 75 V N 0.105 120.061 119.914 0.071 0.000 2.567 75 V HA 0.792 4.912 4.120 0.000 0.000 0.289 75 V C -0.269 175.885 176.094 0.099 0.000 1.049 75 V CA -0.460 61.889 62.300 0.082 0.000 0.969 75 V CB 1.173 33.043 31.823 0.078 0.000 0.995 75 V HN 0.773 nan 8.190 nan 0.000 0.471 76 R N 2.345 122.923 120.500 0.131 0.000 2.740 76 R HA 0.582 4.922 4.340 0.000 0.000 0.273 76 R C -0.338 176.088 176.300 0.209 0.000 0.998 76 R CA -0.331 55.876 56.100 0.179 0.000 0.900 76 R CB 2.517 32.948 30.300 0.218 0.000 1.223 76 R HN 1.049 nan 8.270 nan 0.000 0.466 77 S N 1.272 117.078 115.700 0.177 0.000 2.593 77 S HA 0.501 4.971 4.470 0.000 0.000 0.269 77 S C -0.138 174.506 174.600 0.073 0.000 1.334 77 S CA -0.508 57.752 58.200 0.099 0.000 1.015 77 S CB 1.323 64.549 63.200 0.044 0.000 0.912 77 S HN 0.667 nan 8.310 nan 0.000 0.541 78 R N 0.560 121.031 120.500 -0.049 0.000 3.599 78 R HA 0.245 4.585 4.340 0.000 0.000 0.310 78 R C -1.229 174.957 176.300 -0.190 0.000 1.004 78 R CA -0.062 55.908 56.100 -0.216 0.000 1.105 78 R CB 0.157 30.331 30.300 -0.209 0.000 1.350 78 R HN 0.883 nan 8.270 nan 0.000 0.412 79 R N 2.249 122.602 120.500 -0.244 0.000 2.553 79 R HA 0.777 5.117 4.340 0.000 0.000 0.263 79 R C -0.482 175.621 176.300 -0.327 0.000 1.066 79 R CA -0.345 55.584 56.100 -0.286 0.000 1.135 79 R CB 1.182 31.339 30.300 -0.238 0.000 1.148 79 R HN 0.386 nan 8.270 nan 0.000 0.558 80 V N -0.253 119.416 119.914 -0.407 0.000 5.926 80 V HA 0.261 4.381 4.120 0.000 0.000 0.073 80 V C 0.255 176.176 176.094 -0.289 0.000 0.838 80 V CA -0.003 62.094 62.300 -0.339 0.000 1.270 80 V CB 0.069 31.682 31.823 -0.349 0.000 2.339 80 V HN 0.864 nan 8.190 nan 0.000 0.433 81 G N 0.361 108.984 108.800 -0.295 0.000 3.343 81 G HA2 0.469 4.429 3.960 0.000 0.000 0.264 81 G HA3 0.469 4.429 3.960 0.000 0.000 0.264 81 G C 0.942 175.721 174.900 -0.201 0.000 0.884 81 G CA 0.627 45.613 45.100 -0.190 0.000 1.916 81 G HN 1.696 nan 8.290 nan 0.000 0.618 82 G N -0.517 108.162 108.800 -0.202 0.000 2.225 82 G HA2 0.219 4.179 3.960 0.000 0.000 0.264 82 G HA3 0.219 4.179 3.960 0.000 0.000 0.264 82 G C 0.260 175.030 174.900 -0.218 0.000 1.060 82 G CA 0.118 45.118 45.100 -0.166 0.000 0.833 82 G HN 1.879 nan 8.290 nan 0.000 0.498 83 A N -0.374 122.230 122.820 -0.361 0.000 2.466 83 A HA 0.672 4.992 4.320 0.000 0.000 0.284 83 A C -0.034 177.246 177.584 -0.506 0.000 1.049 83 A CA 0.093 51.850 52.037 -0.466 0.000 0.760 83 A CB 0.681 19.224 19.000 -0.762 0.000 1.274 83 A HN 0.608 nan 8.150 nan 0.000 0.412 84 N N 2.973 121.516 118.700 -0.261 0.000 3.254 84 N HA 0.111 4.851 4.740 0.000 0.000 0.308 84 N C -0.709 174.737 175.510 -0.106 0.000 1.281 84 N CA -0.119 52.827 53.050 -0.174 0.000 1.212 84 N CB -0.147 38.281 38.487 -0.099 0.000 1.478 84 N HN 0.704 nan 8.380 nan 0.000 0.548 85 Y N 0.851 121.009 120.300 -0.235 0.000 2.810 85 Y HA -0.115 4.435 4.550 -0.000 0.000 0.332 85 Y C 0.835 176.572 175.900 -0.270 0.000 1.243 85 Y CA -0.315 57.538 58.100 -0.412 0.000 1.537 85 Y CB 0.476 38.675 38.460 -0.436 0.000 1.265 85 Y HN 0.240 nan 8.280 nan 0.000 0.572 86 Q N 3.393 123.131 119.800 -0.103 0.000 2.398 86 Q HA 0.323 4.663 4.340 0.000 0.000 0.251 86 Q C -0.939 175.101 176.000 0.067 0.000 0.999 86 Q CA -0.594 55.218 55.803 0.016 0.000 0.874 86 Q CB 1.717 30.479 28.738 0.041 0.000 1.215 86 Q HN 0.412 nan 8.270 nan 0.000 0.470 87 V N 5.556 125.557 119.914 0.144 0.000 2.481 87 V HA 0.405 4.525 4.120 0.000 0.000 0.286 87 V C -2.053 174.137 176.094 0.160 0.000 1.042 87 V CA -1.626 60.789 62.300 0.192 0.000 0.928 87 V CB 1.598 33.597 31.823 0.294 0.000 0.986 87 V HN 0.649 nan 8.190 nan 0.000 0.462 88 P HA 0.567 nan 4.420 nan 0.000 0.303 88 P C -1.297 176.032 177.300 0.048 0.000 1.350 88 P CA -0.460 62.687 63.100 0.079 0.000 0.880 88 P CB 1.873 33.618 31.700 0.075 0.000 1.018 89 M N -0.059 119.550 119.600 0.015 0.000 2.694 89 M HA 0.402 4.882 4.480 0.000 0.000 0.276 89 M C -0.885 175.396 176.300 -0.032 0.000 1.167 89 M CA -0.682 54.607 55.300 -0.019 0.000 0.849 89 M CB 1.289 33.852 32.600 -0.061 0.000 1.705 89 M HN 0.159 nan 8.290 nan 0.000 0.504 90 E N 0.515 120.695 120.200 -0.034 0.000 2.552 90 E HA 0.257 4.607 4.350 0.000 0.000 0.269 90 E C -0.912 175.659 176.600 -0.048 0.000 1.287 90 E CA 0.235 56.616 56.400 -0.031 0.000 1.120 90 E CB 0.616 30.296 29.700 -0.033 0.000 1.010 90 E HN 0.414 nan 8.360 nan 0.000 0.489 91 V N 0.694 120.586 119.914 -0.038 0.000 2.760 91 V HA 0.130 4.250 4.120 0.000 0.000 0.309 91 V C -0.410 175.653 176.094 -0.051 0.000 1.077 91 V CA -0.475 61.796 62.300 -0.048 0.000 0.910 91 V CB 2.116 33.927 31.823 -0.019 0.000 1.008 91 V HN 0.753 nan 8.190 nan 0.000 0.424 92 S N 7.753 123.413 115.700 -0.066 0.000 2.711 92 S HA -0.001 4.469 4.470 0.000 0.000 0.320 92 S C -1.057 173.514 174.600 -0.048 0.000 1.240 92 S CA 0.425 58.590 58.200 -0.059 0.000 1.034 92 S CB 0.715 63.877 63.200 -0.062 0.000 0.741 92 S HN 0.743 nan 8.310 nan 0.000 0.496 93 P HA -0.182 nan 4.420 nan 0.000 0.213 93 P C 1.294 178.567 177.300 -0.044 0.000 1.170 93 P CA 1.356 64.434 63.100 -0.037 0.000 0.898 93 P CB -0.019 31.663 31.700 -0.031 0.000 0.787 94 R N -0.067 120.407 120.500 -0.043 0.000 2.171 94 R HA -0.193 4.147 4.340 0.000 0.000 0.226 94 R C 2.719 178.979 176.300 -0.066 0.000 1.113 94 R CA 1.926 57.997 56.100 -0.048 0.000 0.887 94 R CB -1.191 29.083 30.300 -0.043 0.000 0.830 94 R HN 0.084 nan 8.270 nan 0.000 0.432 95 R N 1.123 121.582 120.500 -0.068 0.000 2.206 95 R HA -0.356 3.984 4.340 0.000 0.000 0.240 95 R C 2.464 178.698 176.300 -0.110 0.000 1.117 95 R CA 2.539 58.587 56.100 -0.087 0.000 0.915 95 R CB -0.570 29.689 30.300 -0.068 0.000 0.888 95 R HN 0.418 nan 8.270 nan 0.000 0.432 96 Q N -0.208 119.545 119.800 -0.078 0.000 2.207 96 Q HA -0.351 3.989 4.340 0.000 0.000 0.215 96 Q C 2.155 178.092 176.000 -0.106 0.000 1.006 96 Q CA 2.584 58.346 55.803 -0.068 0.000 0.903 96 Q CB -0.144 28.571 28.738 -0.038 0.000 0.947 96 Q HN 0.632 nan 8.270 nan 0.000 0.414 97 Q N -0.976 118.763 119.800 -0.102 0.000 2.033 97 Q HA -0.101 4.239 4.340 0.000 0.000 0.196 97 Q C 2.187 178.093 176.000 -0.157 0.000 0.970 97 Q CA 1.318 57.054 55.803 -0.111 0.000 0.828 97 Q CB 0.010 28.701 28.738 -0.078 0.000 0.895 97 Q HN 0.323 nan 8.270 nan 0.000 0.440 98 S N 1.248 116.858 115.700 -0.151 0.000 2.380 98 S HA -0.237 4.233 4.470 0.000 0.000 0.229 98 S C 1.936 176.349 174.600 -0.312 0.000 1.050 98 S CA 1.611 59.705 58.200 -0.176 0.000 1.100 98 S CB -0.635 62.477 63.200 -0.147 0.000 0.984 98 S HN 0.364 nan 8.310 nan 0.000 0.434 99 L N 0.974 121.944 121.223 -0.422 0.000 1.991 99 L HA -0.321 4.019 4.340 0.000 0.000 0.221 99 L C 2.697 178.909 176.870 -1.096 0.000 1.079 99 L CA 1.599 55.912 54.840 -0.878 0.000 0.778 99 L CB -0.992 40.571 42.059 -0.827 0.000 0.893 99 L HN 0.399 nan 8.230 nan 0.000 0.437 100 A N 0.156 122.621 122.820 -0.592 0.000 1.885 100 A HA -0.285 4.035 4.320 0.000 0.000 0.215 100 A C 2.095 179.571 177.584 -0.180 0.000 1.255 100 A CA 2.221 54.102 52.037 -0.258 0.000 0.692 100 A CB -1.188 17.743 19.000 -0.115 0.000 0.842 100 A HN 0.359 nan 8.150 nan 0.000 0.465 101 L N -1.268 119.891 121.223 -0.107 0.000 2.107 101 L HA -0.416 3.924 4.340 0.000 0.000 0.242 101 L C 2.714 179.610 176.870 0.043 0.000 1.115 101 L CA 2.659 57.533 54.840 0.058 0.000 0.842 101 L CB -0.808 41.266 42.059 0.026 0.000 0.941 101 L HN 0.649 nan 8.230 nan 0.000 0.448 102 R N -0.845 119.569 120.500 -0.143 0.000 2.196 102 R HA -0.274 4.066 4.340 0.000 0.000 0.234 102 R C 2.183 178.500 176.300 0.028 0.000 1.113 102 R CA 2.893 58.906 56.100 -0.146 0.000 0.899 102 R CB -0.599 29.519 30.300 -0.303 0.000 0.863 102 R HN 0.405 nan 8.270 nan 0.000 0.430 103 W N 0.671 121.997 121.300 0.044 0.000 2.290 103 W HA -0.286 4.374 4.660 0.000 0.000 0.323 103 W C 2.168 178.736 176.519 0.081 0.000 1.260 103 W CA 0.771 58.145 57.345 0.048 0.000 1.266 103 W CB -1.331 28.152 29.460 0.037 0.000 1.149 103 W HN 0.289 nan 8.180 nan 0.000 0.482 104 L N -0.295 121.138 121.223 0.349 0.000 2.030 104 L HA -0.291 4.049 4.340 0.000 0.000 0.222 104 L C 2.150 179.211 176.870 0.317 0.000 1.082 104 L CA 2.160 57.198 54.840 0.329 0.000 0.785 104 L CB -2.045 40.261 42.059 0.411 0.000 0.895 104 L HN -0.082 nan 8.230 nan 0.000 0.439 105 V N -0.395 119.670 119.914 0.252 0.000 2.259 105 V HA -0.335 3.785 4.120 0.000 0.000 0.229 105 V C 2.402 178.572 176.094 0.126 0.000 1.012 105 V CA 1.764 64.133 62.300 0.114 0.000 0.995 105 V CB -0.899 30.881 31.823 -0.072 0.000 0.645 105 V HN 0.463 nan 8.190 nan 0.000 0.468 106 Q N -0.042 119.819 119.800 0.102 0.000 2.135 106 Q HA -0.424 3.916 4.340 0.000 0.000 0.218 106 Q C 2.187 178.254 176.000 0.112 0.000 1.058 106 Q CA 2.548 58.413 55.803 0.104 0.000 0.926 106 Q CB -0.973 27.849 28.738 0.139 0.000 1.065 106 Q HN 0.714 nan 8.270 nan 0.000 0.433 107 A N 0.985 123.890 122.820 0.143 0.000 1.891 107 A HA -0.347 3.973 4.320 0.000 0.000 0.221 107 A C 2.348 180.000 177.584 0.112 0.000 1.394 107 A CA 3.153 55.264 52.037 0.122 0.000 0.730 107 A CB -1.663 17.427 19.000 0.150 0.000 0.845 107 A HN 0.626 nan 8.150 nan 0.000 0.471 108 A N -0.769 122.136 122.820 0.142 0.000 1.896 108 A HA -0.342 3.978 4.320 0.000 0.000 0.220 108 A C 1.998 179.646 177.584 0.107 0.000 1.206 108 A CA 2.404 54.525 52.037 0.140 0.000 0.647 108 A CB -1.046 18.062 19.000 0.181 0.000 0.828 108 A HN 0.708 nan 8.150 nan 0.000 0.455 109 N N -0.431 118.325 118.700 0.093 0.000 2.069 109 N HA -0.199 4.541 4.740 0.000 0.000 0.191 109 N C 1.898 177.443 175.510 0.060 0.000 1.031 109 N CA 1.744 54.835 53.050 0.068 0.000 0.852 109 N CB -0.462 38.057 38.487 0.053 0.000 1.018 109 N HN 0.696 nan 8.380 nan 0.000 0.423 110 Q N 0.484 120.321 119.800 0.061 0.000 2.248 110 Q HA -0.062 4.278 4.340 0.000 0.000 0.208 110 Q C 0.698 176.725 176.000 0.045 0.000 0.984 110 Q CA 0.779 56.611 55.803 0.047 0.000 0.875 110 Q CB 0.021 28.786 28.738 0.045 0.000 0.910 110 Q HN 0.315 nan 8.270 nan 0.000 0.433 111 R N 1.271 121.805 120.500 0.057 0.000 2.827 111 R HA 0.012 4.352 4.340 0.000 0.000 0.269 111 R C -2.126 174.203 176.300 0.048 0.000 1.048 111 R CA -0.739 55.394 56.100 0.054 0.000 1.173 111 R CB 0.084 30.431 30.300 0.079 0.000 1.070 111 R HN -0.003 nan 8.270 nan 0.000 0.498 112 P HA 0.255 nan 4.420 nan 0.000 0.213 112 P C -1.488 175.841 177.300 0.048 0.000 1.840 112 P CA -0.235 62.887 63.100 0.036 0.000 1.192 112 P CB 1.170 32.883 31.700 0.021 0.000 1.717 113 E N 1.937 122.175 120.200 0.063 0.000 2.393 113 E HA 0.357 4.707 4.350 0.000 0.000 0.273 113 E C 0.856 177.492 176.600 0.060 0.000 0.918 113 E CA -0.812 55.635 56.400 0.078 0.000 0.773 113 E CB 1.960 31.734 29.700 0.124 0.000 1.275 113 E HN 0.089 nan 8.360 nan 0.000 0.451 114 R N 0.837 121.371 120.500 0.056 0.000 2.072 114 R HA 0.127 4.467 4.340 0.000 0.000 0.221 114 R C 0.853 177.178 176.300 0.040 0.000 1.166 114 R CA 0.623 56.749 56.100 0.042 0.000 0.917 114 R CB -0.675 29.647 30.300 0.037 0.000 0.815 114 R HN 0.390 nan 8.270 nan 0.000 0.444 115 R N 0.247 120.770 120.500 0.039 0.000 2.811 115 R HA 0.021 4.361 4.340 0.000 0.000 0.265 115 R C 1.388 177.712 176.300 0.041 0.000 1.026 115 R CA 0.264 56.385 56.100 0.033 0.000 1.142 115 R CB 0.326 30.641 30.300 0.025 0.000 1.027 115 R HN 0.385 nan 8.270 nan 0.000 0.465 116 A N 2.490 125.333 122.820 0.038 0.000 1.831 116 A HA -0.066 4.254 4.320 0.000 0.000 0.213 116 A C 2.125 179.743 177.584 0.057 0.000 1.223 116 A CA 1.315 53.380 52.037 0.047 0.000 0.604 116 A CB -1.111 17.912 19.000 0.038 0.000 0.878 116 A HN 0.865 nan 8.150 nan 0.000 0.450 117 A N 0.123 122.973 122.820 0.049 0.000 1.879 117 A HA -0.299 4.021 4.320 0.000 0.000 0.234 117 A C 2.367 179.973 177.584 0.037 0.000 1.742 117 A CA 4.205 56.272 52.037 0.050 0.000 0.775 117 A CB -2.049 16.968 19.000 0.028 0.000 0.849 117 A HN 1.439 nan 8.150 nan 0.000 0.487 118 V N -1.335 118.574 119.914 -0.007 0.000 2.248 118 V HA -0.468 3.652 4.120 0.000 0.000 0.254 118 V C 2.210 178.301 176.094 -0.005 0.000 1.050 118 V CA 3.094 65.346 62.300 -0.081 0.000 1.063 118 V CB -1.777 30.002 31.823 -0.074 0.000 0.688 118 V HN 0.719 nan 8.190 nan 0.000 0.474 119 R N 0.161 120.720 120.500 0.098 0.000 2.273 119 R HA -0.253 4.087 4.340 0.000 0.000 0.229 119 R C 2.312 178.714 176.300 0.171 0.000 1.104 119 R CA 2.638 58.836 56.100 0.164 0.000 0.870 119 R CB -1.243 29.136 30.300 0.131 0.000 0.894 119 R HN 0.557 nan 8.270 nan 0.000 0.421 120 I N 0.775 121.450 120.570 0.176 0.000 2.130 120 I HA -0.383 3.787 4.170 0.000 0.000 0.241 120 I C 2.625 178.873 176.117 0.219 0.000 1.023 120 I CA 2.035 63.487 61.300 0.253 0.000 1.293 120 I CB -1.885 36.306 38.000 0.319 0.000 1.001 120 I HN 0.407 nan 8.210 nan 0.000 0.407 121 A N 0.019 122.919 122.820 0.134 0.000 1.848 121 A HA -0.267 4.053 4.320 0.000 0.000 0.211 121 A C 2.143 179.804 177.584 0.129 0.000 1.225 121 A CA 1.992 54.074 52.037 0.075 0.000 0.637 121 A CB -1.617 17.357 19.000 -0.043 0.000 0.867 121 A HN 0.571 nan 8.150 nan 0.000 0.463 122 H N -1.227 117.882 119.070 0.066 0.000 2.297 122 H HA -0.324 4.232 4.556 0.000 0.000 0.277 122 H C 2.230 177.594 175.328 0.059 0.000 1.141 122 H CA 2.180 58.261 56.048 0.054 0.000 1.159 122 H CB -0.026 29.766 29.762 0.050 0.000 1.378 122 H HN 0.675 nan 8.280 nan 0.000 0.482 123 E N 0.840 121.173 120.200 0.221 0.000 2.047 123 E HA -0.120 4.230 4.350 0.000 0.000 0.191 123 E C 2.270 178.949 176.600 0.131 0.000 0.987 123 E CA 0.886 57.376 56.400 0.149 0.000 0.799 123 E CB -0.445 29.347 29.700 0.153 0.000 0.752 123 E HN 0.465 nan 8.360 nan 0.000 0.449 124 L N -0.165 121.148 121.223 0.150 0.000 2.197 124 L HA -0.243 4.097 4.340 0.000 0.000 0.215 124 L C 2.162 179.081 176.870 0.081 0.000 1.095 124 L CA 1.358 56.269 54.840 0.118 0.000 0.764 124 L CB -0.151 41.995 42.059 0.144 0.000 0.897 124 L HN 0.381 nan 8.230 nan 0.000 0.436 125 M N -1.721 117.933 119.600 0.090 0.000 2.287 125 M HA -0.110 4.370 4.480 0.000 0.000 0.266 125 M C 1.522 177.855 176.300 0.054 0.000 1.079 125 M CA 1.036 56.377 55.300 0.067 0.000 1.146 125 M CB -0.307 32.343 32.600 0.083 0.000 1.374 125 M HN 0.053 nan 8.290 nan 0.000 0.435 126 D N 1.323 121.760 120.400 0.061 0.000 2.097 126 D HA -0.043 4.597 4.640 0.000 0.000 0.197 126 D C 2.031 178.353 176.300 0.036 0.000 0.984 126 D CA 1.530 55.555 54.000 0.043 0.000 0.826 126 D CB -0.228 40.598 40.800 0.043 0.000 0.973 126 D HN 0.307 nan 8.370 nan 0.000 0.460 127 A N 0.336 123.184 122.820 0.047 0.000 2.178 127 A HA 0.109 4.429 4.320 0.000 0.000 0.218 127 A C 2.066 179.662 177.584 0.019 0.000 1.157 127 A CA 1.674 53.735 52.037 0.040 0.000 0.689 127 A CB -0.330 18.704 19.000 0.056 0.000 0.787 127 A HN 0.228 nan 8.150 nan 0.000 0.465 128 A N -0.028 122.804 122.820 0.019 0.000 1.862 128 A HA 0.034 4.354 4.320 0.000 0.000 0.211 128 A C 1.783 179.371 177.584 0.007 0.000 1.220 128 A CA 1.030 53.072 52.037 0.008 0.000 0.616 128 A CB -0.374 18.634 19.000 0.014 0.000 0.878 128 A HN 0.495 nan 8.150 nan 0.000 0.453 129 E N -1.152 119.056 120.200 0.013 0.000 2.265 129 E HA 0.112 4.462 4.350 0.000 0.000 0.196 129 E C 1.125 177.729 176.600 0.007 0.000 0.996 129 E CA 0.540 56.946 56.400 0.009 0.000 0.832 129 E CB -0.144 29.563 29.700 0.012 0.000 0.756 129 E HN 0.809 nan 8.360 nan 0.000 0.491 130 G N 1.702 110.507 108.800 0.009 0.000 2.163 130 G HA2 -0.253 3.707 3.960 0.000 0.000 0.213 130 G HA3 -0.253 3.707 3.960 0.000 0.000 0.213 130 G C -0.006 174.897 174.900 0.005 0.000 0.991 130 G CA 0.116 45.220 45.100 0.006 0.000 0.653 130 G HN 0.286 nan 8.290 nan 0.000 0.518 131 K N -0.257 120.148 120.400 0.008 0.000 2.579 131 K HA 0.686 5.006 4.320 0.000 0.000 0.225 131 K C 0.025 176.631 176.600 0.010 0.000 0.992 131 K CA -0.445 55.845 56.287 0.005 0.000 1.018 131 K CB 1.766 34.267 32.500 0.002 0.000 1.249 131 K HN 1.005 nan 8.250 nan 0.000 0.489 132 G N 0.167 108.973 108.800 0.010 0.000 2.632 132 G HA2 0.411 4.371 3.960 0.000 0.000 0.292 132 G HA3 0.411 4.371 3.960 0.000 0.000 0.292 132 G C 0.373 175.280 174.900 0.012 0.000 1.465 132 G CA -0.540 44.571 45.100 0.019 0.000 0.824 132 G HN 0.325 nan 8.290 nan 0.000 0.509 133 G N 0.177 108.986 108.800 0.016 0.000 2.450 133 G HA2 0.107 4.067 3.960 0.000 0.000 0.220 133 G HA3 0.107 4.067 3.960 0.000 0.000 0.220 133 G C 1.974 176.875 174.900 0.002 0.000 1.130 133 G CA 2.035 47.137 45.100 0.002 0.000 0.760 133 G HN 1.385 nan 8.290 nan 0.000 0.557 134 A N 0.438 123.287 122.820 0.047 0.000 1.859 134 A HA -0.048 4.272 4.320 0.000 0.000 0.217 134 A C 2.645 180.254 177.584 0.042 0.000 1.198 134 A CA 2.326 54.417 52.037 0.090 0.000 0.629 134 A CB -0.927 18.151 19.000 0.129 0.000 0.830 134 A HN 0.373 nan 8.150 nan 0.000 0.446 135 V N 0.441 120.371 119.914 0.026 0.000 2.231 135 V HA -0.371 3.749 4.120 0.000 0.000 0.250 135 V C 2.396 178.452 176.094 -0.064 0.000 1.058 135 V CA 2.356 64.657 62.300 0.001 0.000 1.022 135 V CB -0.977 30.846 31.823 -0.000 0.000 0.640 135 V HN 0.480 nan 8.190 nan 0.000 0.445 136 K N 0.509 120.863 120.400 -0.077 0.000 2.057 136 K HA -0.338 3.982 4.320 0.000 0.000 0.230 136 K C 1.969 178.450 176.600 -0.198 0.000 0.885 136 K CA 2.392 58.609 56.287 -0.118 0.000 1.000 136 K CB -1.058 31.373 32.500 -0.115 0.000 0.664 136 K HN 0.504 nan 8.250 nan 0.000 0.621 137 K N 0.640 120.838 120.400 -0.338 0.000 2.049 137 K HA -0.257 4.063 4.320 0.000 0.000 0.219 137 K C 2.241 178.564 176.600 -0.462 0.000 1.056 137 K CA 2.126 58.092 56.287 -0.535 0.000 0.946 137 K CB -0.330 31.512 32.500 -1.096 0.000 0.723 137 K HN 0.291 nan 8.250 nan 0.000 0.453 138 K N 1.185 121.327 120.400 -0.430 0.000 2.127 138 K HA -0.266 4.054 4.320 0.000 0.000 0.212 138 K C 1.878 178.425 176.600 -0.088 0.000 1.050 138 K CA 2.055 58.256 56.287 -0.143 0.000 0.929 138 K CB 0.004 32.525 32.500 0.035 0.000 0.715 138 K HN 0.268 nan 8.250 nan 0.000 0.457 139 E N 0.043 120.185 120.200 -0.097 0.000 2.016 139 E HA -0.154 4.196 4.350 0.000 0.000 0.190 139 E C 0.725 177.282 176.600 -0.071 0.000 0.985 139 E CA 1.102 57.465 56.400 -0.062 0.000 0.802 139 E CB -0.073 29.595 29.700 -0.053 0.000 0.762 139 E HN 0.298 nan 8.360 nan 0.000 0.448 140 D N -0.044 120.293 120.400 -0.105 0.000 3.038 140 D HA 0.045 4.685 4.640 0.000 0.000 0.243 140 D C 0.163 176.399 176.300 -0.106 0.000 1.245 140 D CA 0.041 53.986 54.000 -0.092 0.000 0.871 140 D CB 0.375 41.119 40.800 -0.094 0.000 1.089 140 D HN -0.109 nan 8.370 nan 0.000 0.464 141 V N -0.402 119.459 119.914 -0.088 0.000 3.180 141 V HA 0.037 4.157 4.120 0.000 0.000 0.246 141 V C 1.830 177.923 176.094 -0.001 0.000 1.545 141 V CA 0.052 62.320 62.300 -0.055 0.000 1.138 141 V CB 0.427 32.202 31.823 -0.080 0.000 0.978 141 V HN 0.159 nan 8.190 nan 0.000 0.437 142 E N 0.576 120.773 120.200 -0.005 0.000 2.076 142 E HA -0.065 4.285 4.350 0.000 0.000 0.190 142 E C 2.223 178.827 176.600 0.006 0.000 0.979 142 E CA 0.693 57.101 56.400 0.013 0.000 0.807 142 E CB 0.019 29.726 29.700 0.012 0.000 0.761 142 E HN 0.435 nan 8.360 nan 0.000 0.454 143 R N 0.569 121.064 120.500 -0.008 0.000 2.115 143 R HA -0.172 4.168 4.340 0.000 0.000 0.239 143 R C 2.508 178.810 176.300 0.004 0.000 1.133 143 R CA 1.581 57.677 56.100 -0.006 0.000 0.935 143 R CB -0.374 29.915 30.300 -0.018 0.000 0.853 143 R HN 0.198 nan 8.270 nan 0.000 0.433 144 M N 0.660 120.262 119.600 0.004 0.000 2.308 144 M HA -0.225 4.255 4.480 0.000 0.000 0.257 144 M C 1.841 178.161 176.300 0.032 0.000 1.070 144 M CA 1.851 57.163 55.300 0.019 0.000 1.080 144 M CB -1.170 31.443 32.600 0.023 0.000 1.274 144 M HN 0.229 nan 8.290 nan 0.000 0.434 145 A N -0.216 122.625 122.820 0.035 0.000 2.227 145 A HA -0.035 4.285 4.320 0.000 0.000 0.279 145 A C 0.947 178.550 177.584 0.032 0.000 1.367 145 A CA -0.126 51.936 52.037 0.042 0.000 0.824 145 A CB -0.400 18.625 19.000 0.041 0.000 1.214 145 A HN 0.565 nan 8.150 nan 0.000 0.514 146 E N -2.393 117.824 120.200 0.029 0.000 2.113 146 E HA -0.239 4.111 4.350 0.000 0.000 0.203 146 E C 0.487 177.096 176.600 0.014 0.000 1.346 146 E CA 1.061 57.471 56.400 0.018 0.000 0.708 146 E CB -1.424 28.283 29.700 0.011 0.000 1.085 146 E HN 1.222 nan 8.360 nan 0.000 0.338 147 A N 0.028 122.861 122.820 0.022 0.000 2.590 147 A HA 0.053 4.373 4.320 0.000 0.000 0.153 147 A C 0.804 178.408 177.584 0.033 0.000 1.705 147 A CA 0.002 52.051 52.037 0.019 0.000 1.228 147 A CB 0.369 19.381 19.000 0.021 0.000 1.463 147 A HN 0.186 nan 8.150 nan 0.000 0.425 148 N N -0.070 118.665 118.700 0.059 0.000 2.234 148 N HA 0.124 4.864 4.740 0.000 0.000 0.227 148 N C 1.008 176.580 175.510 0.102 0.000 1.151 148 N CA -0.212 52.908 53.050 0.116 0.000 0.865 148 N CB 0.513 39.093 38.487 0.155 0.000 1.066 148 N HN 0.455 nan 8.380 nan 0.000 0.515 149 R N 1.214 121.734 120.500 0.034 0.000 2.285 149 R HA 0.047 4.387 4.340 0.000 0.000 0.213 149 R C 1.802 178.076 176.300 -0.044 0.000 1.068 149 R CA 0.667 56.775 56.100 0.012 0.000 1.004 149 R CB 0.050 30.349 30.300 -0.001 0.000 0.873 149 R HN 0.140 nan 8.270 nan 0.000 0.467 150 A N 0.122 122.865 122.820 -0.129 0.000 1.997 150 A HA -0.198 4.122 4.320 0.000 0.000 0.221 150 A C 0.810 178.167 177.584 -0.379 0.000 1.172 150 A CA 1.211 53.064 52.037 -0.307 0.000 0.645 150 A CB -0.425 18.275 19.000 -0.499 0.000 0.813 150 A HN 0.477 nan 8.150 nan 0.000 0.454 151 Y N -0.859 119.355 120.300 -0.144 0.000 2.867 151 Y HA 0.478 5.029 4.550 0.000 0.000 0.351 151 Y C 1.862 177.525 175.900 -0.395 0.000 1.046 151 Y CA -0.258 57.576 58.100 -0.443 0.000 1.520 151 Y CB -0.388 37.890 38.460 -0.304 0.000 1.337 151 Y HN 0.313 nan 8.280 nan 0.000 0.525 152 A N 0.609 123.404 122.820 -0.042 0.000 1.851 152 A HA -0.245 4.075 4.320 0.000 0.000 0.216 152 A C 1.955 179.533 177.584 -0.011 0.000 1.195 152 A CA 1.911 53.966 52.037 0.030 0.000 0.622 152 A CB -0.966 18.079 19.000 0.076 0.000 0.831 152 A HN 0.719 nan 8.150 nan 0.000 0.444 153 H N -1.842 117.142 119.070 -0.143 0.000 2.553 153 H HA -0.145 4.411 4.556 0.000 0.000 0.292 153 H C 0.503 175.895 175.328 0.107 0.000 1.069 153 H CA 1.146 57.146 56.048 -0.079 0.000 1.203 153 H CB -1.086 28.586 29.762 -0.150 0.000 1.346 153 H HN 0.776 nan 8.280 nan 0.000 0.608 154 Y N 0.938 121.166 120.300 -0.121 0.000 2.607 154 Y HA 0.243 4.793 4.550 0.000 0.000 0.266 154 Y C 0.611 176.609 175.900 0.163 0.000 1.178 154 Y CA -0.871 57.227 58.100 -0.003 0.000 1.226 154 Y CB 0.511 38.940 38.460 -0.051 0.000 1.144 154 Y HN -0.020 nan 8.280 nan 0.000 0.528 155 R N 2.653 123.315 120.500 0.270 0.000 2.480 155 R HA -0.064 4.276 4.340 0.000 0.000 0.303 155 R C -0.417 176.038 176.300 0.257 0.000 0.985 155 R CA 0.311 56.535 56.100 0.206 0.000 1.051 155 R CB 0.144 30.497 30.300 0.088 0.000 0.935 155 R HN 0.348 nan 8.270 nan 0.000 0.410 156 W N 0.000 121.335 121.300 0.058 0.000 2.388 156 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 156 W CA 0.000 57.369 57.345 0.041 0.000 1.226 156 W CB 0.000 29.477 29.460 0.029 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535