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 1n34_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 19.004 19.000 0.007 0.000 0.831 3 R N 0.182 120.685 120.500 0.006 0.000 2.313 3 R HA 0.144 4.484 4.340 -0.000 0.000 0.199 3 R C 1.122 177.425 176.300 0.005 0.000 0.958 3 R CA 0.798 56.902 56.100 0.006 0.000 1.047 3 R CB 0.158 30.459 30.300 0.003 0.000 0.955 3 R HN 0.765 nan 8.270 nan 0.000 0.481 4 R N -0.820 119.683 120.500 0.005 0.000 3.161 4 R HA 0.294 4.634 4.340 -0.000 0.000 0.104 4 R C 0.090 176.393 176.300 0.005 0.000 1.197 4 R CA -0.863 55.240 56.100 0.004 0.000 0.965 4 R CB 0.118 30.419 30.300 0.002 0.000 0.892 4 R HN -0.136 nan 8.270 nan 0.000 0.388 5 R N 2.585 123.087 120.500 0.004 0.000 2.697 5 R HA 0.006 4.346 4.340 -0.000 0.000 0.265 5 R C 0.408 176.712 176.300 0.006 0.000 1.009 5 R CA 0.571 56.674 56.100 0.004 0.000 1.099 5 R CB 0.244 30.545 30.300 0.003 0.000 0.965 5 R HN 0.338 nan 8.270 nan 0.000 0.428 6 R N 1.634 122.138 120.500 0.007 0.000 2.547 6 R HA 0.158 4.498 4.340 -0.000 0.000 0.258 6 R C 0.331 176.634 176.300 0.005 0.000 1.115 6 R CA 0.385 56.490 56.100 0.008 0.000 1.152 6 R CB -0.061 30.245 30.300 0.010 0.000 1.221 6 R HN 0.779 nan 8.270 nan 0.000 0.539 7 A N 1.432 124.254 122.820 0.003 0.000 2.447 7 A HA -0.211 4.109 4.320 -0.000 0.000 0.686 7 A C 0.458 178.043 177.584 0.002 0.000 0.169 7 A CA 0.492 52.529 52.037 0.001 0.000 0.110 7 A CB -0.186 18.813 19.000 -0.001 0.000 3.968 7 A HN 0.552 nan 8.150 nan 0.000 0.548 8 E N 0.757 120.958 120.200 0.001 0.000 2.479 8 E HA 0.360 4.710 4.350 -0.000 0.000 0.193 8 E C 0.726 177.327 176.600 0.002 0.000 1.049 8 E CA 0.388 56.789 56.400 0.002 0.000 0.870 8 E CB -0.511 29.190 29.700 0.002 0.000 0.944 8 E HN 2.340 nan 8.360 nan 0.000 0.492 9 V N -0.172 119.742 119.914 -0.000 0.000 3.910 9 V HA -0.268 3.852 4.120 -0.000 0.000 0.510 9 V C -0.106 175.989 176.094 0.000 0.000 0.682 9 V CA -0.079 62.221 62.300 -0.001 0.000 2.016 9 V CB -0.768 31.055 31.823 0.000 0.000 2.410 9 V HN 0.355 nan 8.190 nan 0.000 0.511 10 R N 2.729 123.228 120.500 -0.002 0.000 3.110 10 R HA -0.003 4.337 4.340 -0.000 0.000 0.347 10 R C 0.572 176.875 176.300 0.004 0.000 0.931 10 R CA 0.540 56.640 56.100 0.000 0.000 1.003 10 R CB -0.129 30.169 30.300 -0.003 0.000 0.955 10 R HN 0.969 nan 8.270 nan 0.000 0.405 11 Q N 3.656 123.460 119.800 0.007 0.000 2.472 11 Q HA 0.121 4.461 4.340 -0.000 0.000 0.227 11 Q C -0.316 175.693 176.000 0.014 0.000 1.156 11 Q CA -0.260 55.550 55.803 0.011 0.000 0.924 11 Q CB 0.051 28.795 28.738 0.010 0.000 1.354 11 Q HN 0.276 nan 8.270 nan 0.000 0.525 12 L N 1.276 122.509 121.223 0.017 0.000 2.469 12 L HA 0.238 4.578 4.340 -0.000 0.000 0.172 12 L C 0.927 177.814 176.870 0.028 0.000 1.042 12 L CA 0.159 55.013 54.840 0.022 0.000 0.992 12 L CB -0.507 41.567 42.059 0.025 0.000 1.556 12 L HN 0.615 nan 8.230 nan 0.000 0.497 13 Q N -1.262 118.560 119.800 0.036 0.000 2.496 13 Q HA 0.512 4.852 4.340 -0.000 0.000 0.286 13 Q C -2.557 173.478 176.000 0.059 0.000 1.103 13 Q CA -1.855 53.973 55.803 0.043 0.000 0.813 13 Q CB 1.869 30.631 28.738 0.040 0.000 1.444 13 Q HN 0.237 nan 8.270 nan 0.000 0.443 14 P HA -0.027 nan 4.420 nan 0.000 0.204 14 P C -0.489 176.874 177.300 0.105 0.000 1.012 14 P CA 1.085 64.238 63.100 0.088 0.000 0.835 14 P CB 0.033 31.783 31.700 0.084 0.000 0.603 15 D N -4.527 115.937 120.400 0.106 0.000 2.926 15 D HA 0.073 4.713 4.640 -0.000 0.000 0.272 15 D C 1.014 177.369 176.300 0.090 0.000 1.172 15 D CA -0.562 53.508 54.000 0.117 0.000 0.731 15 D CB -0.085 40.812 40.800 0.161 0.000 1.282 15 D HN -0.224 nan 8.370 nan 0.000 0.430 16 L N 0.726 122.002 121.223 0.088 0.000 2.042 16 L HA -0.008 4.332 4.340 -0.000 0.000 0.210 16 L C 1.779 178.640 176.870 -0.015 0.000 1.076 16 L CA 1.200 56.067 54.840 0.045 0.000 0.749 16 L CB -1.481 40.615 42.059 0.063 0.000 0.893 16 L HN 0.379 nan 8.230 nan 0.000 0.432 17 V N -1.130 118.731 119.914 -0.089 0.000 4.563 17 V HA -0.209 3.911 4.120 -0.000 0.000 0.252 17 V C 2.021 178.103 176.094 -0.019 0.000 0.957 17 V CA 0.220 62.387 62.300 -0.222 0.000 0.781 17 V CB -0.857 30.642 31.823 -0.540 0.000 1.086 17 V HN 0.116 nan 8.190 nan 0.000 0.333 18 Y N 1.490 121.799 120.300 0.015 0.000 2.144 18 Y HA -0.172 4.378 4.550 -0.000 0.000 0.277 18 Y C 2.004 177.932 175.900 0.046 0.000 1.229 18 Y CA 1.672 59.796 58.100 0.041 0.000 1.144 18 Y CB -1.295 37.218 38.460 0.087 0.000 0.953 18 Y HN 0.871 nan 8.280 nan 0.000 0.515 19 G N -0.596 108.335 108.800 0.218 0.000 2.145 19 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.176 19 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.176 19 G C -0.735 174.250 174.900 0.141 0.000 1.013 19 G CA -0.029 45.156 45.100 0.142 0.000 0.689 19 G HN 0.445 nan 8.290 nan 0.000 0.506 20 D N -0.079 120.435 120.400 0.189 0.000 2.505 20 D HA 0.575 5.215 4.640 -0.000 0.000 0.249 20 D C 1.880 178.277 176.300 0.161 0.000 1.082 20 D CA 0.187 54.282 54.000 0.159 0.000 0.839 20 D CB 1.900 42.803 40.800 0.172 0.000 1.317 20 D HN 0.684 nan 8.370 nan 0.000 0.497 21 V N 2.965 122.947 119.914 0.113 0.000 2.223 21 V HA -0.365 3.755 4.120 -0.000 0.000 0.253 21 V C 2.254 178.429 176.094 0.135 0.000 1.061 21 V CA 1.752 64.113 62.300 0.102 0.000 1.035 21 V CB -1.395 30.470 31.823 0.070 0.000 0.653 21 V HN 0.606 nan 8.190 nan 0.000 0.454 22 L N 0.049 121.363 121.223 0.152 0.000 2.143 22 L HA -0.308 4.032 4.340 -0.000 0.000 0.231 22 L C 2.514 179.557 176.870 0.289 0.000 1.106 22 L CA 2.673 57.661 54.840 0.247 0.000 0.827 22 L CB -1.487 40.712 42.059 0.234 0.000 0.915 22 L HN 0.379 nan 8.230 nan 0.000 0.448 23 V N -0.460 119.585 119.914 0.218 0.000 2.227 23 V HA -0.430 3.690 4.120 -0.000 0.000 0.249 23 V C 2.535 178.591 176.094 -0.064 0.000 1.046 23 V CA 3.025 65.254 62.300 -0.119 0.000 1.015 23 V CB -1.427 30.464 31.823 0.114 0.000 0.648 23 V HN 0.787 nan 8.190 nan 0.000 0.460 24 T N -0.222 114.360 114.554 0.048 0.000 2.649 24 T HA -0.332 4.018 4.350 -0.000 0.000 0.268 24 T C 1.840 176.545 174.700 0.009 0.000 1.036 24 T CA 2.200 64.322 62.100 0.035 0.000 1.157 24 T CB -0.923 67.977 68.868 0.054 0.000 0.861 24 T HN 0.658 nan 8.240 nan 0.000 0.445 25 A N 1.827 124.675 122.820 0.046 0.000 1.829 25 A HA 0.043 4.363 4.320 -0.000 0.000 0.216 25 A C 1.972 179.575 177.584 0.031 0.000 1.207 25 A CA 1.825 53.891 52.037 0.049 0.000 0.622 25 A CB -1.471 17.588 19.000 0.098 0.000 0.846 25 A HN 0.438 nan 8.150 nan 0.000 0.447 26 F N 0.930 120.823 119.950 -0.094 0.000 2.041 26 F HA -0.333 4.194 4.527 -0.000 0.000 0.296 26 F C 2.113 177.775 175.800 -0.231 0.000 1.147 26 F CA 2.251 60.135 58.000 -0.195 0.000 1.214 26 F CB -0.753 37.915 39.000 -0.553 0.000 0.947 26 F HN 0.287 nan 8.300 nan 0.000 0.511 27 I N 0.317 120.744 120.570 -0.238 0.000 2.103 27 I HA -0.519 3.651 4.170 -0.000 0.000 0.241 27 I C 2.366 178.337 176.117 -0.244 0.000 1.036 27 I CA 1.989 63.144 61.300 -0.242 0.000 1.300 27 I CB -1.091 36.846 38.000 -0.105 0.000 1.010 27 I HN 0.348 nan 8.210 nan 0.000 0.406 28 N N 0.840 119.448 118.700 -0.154 0.000 2.069 28 N HA -0.229 4.511 4.740 -0.000 0.000 0.196 28 N C 1.805 177.216 175.510 -0.164 0.000 1.024 28 N CA 1.612 54.587 53.050 -0.124 0.000 0.869 28 N CB -0.277 38.164 38.487 -0.076 0.000 1.035 28 N HN 0.378 nan 8.380 nan 0.000 0.434 29 K N 0.939 121.206 120.400 -0.223 0.000 2.009 29 K HA -0.081 4.239 4.320 -0.000 0.000 0.210 29 K C 2.167 178.601 176.600 -0.277 0.000 1.049 29 K CA 0.761 56.904 56.287 -0.240 0.000 0.929 29 K CB -0.720 31.611 32.500 -0.281 0.000 0.714 29 K HN 0.153 nan 8.250 nan 0.000 0.440 30 I N 1.410 121.726 120.570 -0.425 0.000 2.264 30 I HA -0.187 3.983 4.170 -0.000 0.000 0.248 30 I C 1.790 177.793 176.117 -0.190 0.000 1.111 30 I CA 0.632 61.734 61.300 -0.330 0.000 1.382 30 I CB -0.607 37.172 38.000 -0.368 0.000 1.060 30 I HN 0.260 nan 8.210 nan 0.000 0.418 31 M N 2.396 121.891 119.600 -0.175 0.000 2.243 31 M HA 0.094 4.574 4.480 -0.000 0.000 0.309 31 M C -0.003 176.239 176.300 -0.096 0.000 1.050 31 M CA 0.838 56.067 55.300 -0.118 0.000 1.139 31 M CB 0.303 32.841 32.600 -0.104 0.000 1.457 31 M HN 0.231 nan 8.290 nan 0.000 0.440 32 R N 2.134 122.590 120.500 -0.073 0.000 2.594 32 R HA 0.270 4.610 4.340 -0.000 0.000 0.265 32 R C -0.563 175.710 176.300 -0.046 0.000 1.070 32 R CA -0.633 55.432 56.100 -0.058 0.000 0.909 32 R CB 0.710 30.978 30.300 -0.053 0.000 1.243 32 R HN 0.880 nan 8.270 nan 0.000 0.455 33 D N 0.618 120.994 120.400 -0.040 0.000 3.006 33 D HA -0.202 4.438 4.640 -0.000 0.000 0.208 33 D C 0.850 177.130 176.300 -0.033 0.000 1.116 33 D CA 2.581 56.562 54.000 -0.032 0.000 0.998 33 D CB -0.783 39.999 40.800 -0.028 0.000 1.124 33 D HN 1.250 nan 8.370 nan 0.000 0.413 34 G N -0.291 108.485 108.800 -0.039 0.000 2.175 34 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.244 34 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.244 34 G C 0.232 175.109 174.900 -0.039 0.000 0.982 34 G CA 0.601 45.678 45.100 -0.038 0.000 0.641 34 G HN 0.494 nan 8.290 nan 0.000 0.527 35 K N 0.749 121.125 120.400 -0.041 0.000 2.155 35 K HA 0.419 4.739 4.320 -0.000 0.000 0.240 35 K C 1.267 177.836 176.600 -0.052 0.000 1.193 35 K CA 0.011 56.274 56.287 -0.041 0.000 1.104 35 K CB 0.953 33.431 32.500 -0.037 0.000 1.558 35 K HN 0.179 nan 8.250 nan 0.000 0.313 36 K N 2.009 122.377 120.400 -0.053 0.000 2.293 36 K HA -0.262 4.058 4.320 -0.000 0.000 0.204 36 K C 1.033 177.585 176.600 -0.080 0.000 1.045 36 K CA 1.499 57.747 56.287 -0.066 0.000 0.933 36 K CB -0.284 32.185 32.500 -0.051 0.000 0.736 36 K HN 0.606 nan 8.250 nan 0.000 0.463 37 N N -0.468 118.194 118.700 -0.064 0.000 2.006 37 N HA -0.213 4.527 4.740 -0.000 0.000 0.193 37 N C 1.450 176.905 175.510 -0.091 0.000 1.090 37 N CA 1.992 55.001 53.050 -0.068 0.000 0.883 37 N CB -0.169 38.291 38.487 -0.045 0.000 1.063 37 N HN 0.117 nan 8.380 nan 0.000 0.430 38 L N 0.294 121.475 121.223 -0.070 0.000 2.151 38 L HA -0.135 4.205 4.340 -0.000 0.000 0.215 38 L C 2.212 179.029 176.870 -0.089 0.000 1.084 38 L CA 1.798 56.596 54.840 -0.069 0.000 0.764 38 L CB -1.781 40.250 42.059 -0.048 0.000 0.891 38 L HN 0.261 nan 8.230 nan 0.000 0.435 39 A N 0.727 123.489 122.820 -0.097 0.000 1.837 39 A HA -0.041 4.279 4.320 -0.000 0.000 0.216 39 A C 2.628 180.121 177.584 -0.151 0.000 1.210 39 A CA 2.823 54.794 52.037 -0.110 0.000 0.632 39 A CB -1.507 17.426 19.000 -0.112 0.000 0.843 39 A HN 0.618 nan 8.150 nan 0.000 0.448 40 A N -0.649 122.037 122.820 -0.224 0.000 1.894 40 A HA -0.344 3.976 4.320 -0.000 0.000 0.220 40 A C 2.235 179.443 177.584 -0.627 0.000 1.237 40 A CA 2.529 54.276 52.037 -0.484 0.000 0.660 40 A CB -0.797 17.910 19.000 -0.489 0.000 0.835 40 A HN 0.598 nan 8.150 nan 0.000 0.461 41 R N -0.874 119.413 120.500 -0.355 0.000 2.154 41 R HA -0.203 4.137 4.340 -0.000 0.000 0.236 41 R C 2.144 178.384 176.300 -0.100 0.000 1.121 41 R CA 2.169 58.155 56.100 -0.190 0.000 0.915 41 R CB -0.685 29.563 30.300 -0.087 0.000 0.856 41 R HN 0.656 nan 8.270 nan 0.000 0.431 42 I N -0.197 120.341 120.570 -0.054 0.000 2.143 42 I HA -0.359 3.811 4.170 -0.000 0.000 0.245 42 I C 2.307 178.488 176.117 0.106 0.000 1.068 42 I CA 1.581 62.892 61.300 0.020 0.000 1.326 42 I CB -0.381 37.629 38.000 0.017 0.000 1.028 42 I HN 0.220 nan 8.210 nan 0.000 0.412 43 F N 0.558 120.495 119.950 -0.021 0.000 2.325 43 F HA -0.163 4.364 4.527 -0.000 0.000 0.299 43 F C 2.207 178.138 175.800 0.219 0.000 1.090 43 F CA 1.172 59.243 58.000 0.118 0.000 1.392 43 F CB -0.422 38.675 39.000 0.162 0.000 1.053 43 F HN 0.059 nan 8.300 nan 0.000 0.521 44 Y N -0.188 119.988 120.300 -0.207 0.000 2.206 44 Y HA -0.141 4.409 4.550 -0.000 0.000 0.292 44 Y C 1.898 177.648 175.900 -0.251 0.000 1.123 44 Y CA 0.567 58.474 58.100 -0.322 0.000 1.142 44 Y CB -0.334 38.036 38.460 -0.151 0.000 1.006 44 Y HN -0.027 nan 8.280 nan 0.000 0.518 45 D N 0.338 120.760 120.400 0.036 0.000 2.348 45 D HA -0.063 4.577 4.640 -0.000 0.000 0.216 45 D C 1.911 178.198 176.300 -0.022 0.000 0.970 45 D CA 0.711 54.711 54.000 0.000 0.000 0.889 45 D CB -0.044 40.764 40.800 0.014 0.000 0.912 45 D HN 0.272 nan 8.370 nan 0.000 0.524 46 A N -0.304 122.492 122.820 -0.041 0.000 2.066 46 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 46 A C 1.959 179.499 177.584 -0.073 0.000 1.157 46 A CA 0.625 52.653 52.037 -0.016 0.000 0.670 46 A CB -0.499 18.531 19.000 0.050 0.000 0.804 46 A HN 0.365 nan 8.150 nan 0.000 0.453 47 C N -0.594 118.605 119.300 -0.167 0.000 2.539 47 C HA 0.114 4.574 4.460 -0.000 0.000 0.268 47 C C 2.428 177.375 174.990 -0.072 0.000 1.395 47 C CA 0.269 59.196 59.018 -0.152 0.000 1.757 47 C CB -0.555 27.030 27.740 -0.258 0.000 1.851 47 C HN 0.440 nan 8.230 nan 0.000 0.545 48 K N 1.270 121.638 120.400 -0.053 0.000 2.097 48 K HA 0.116 4.436 4.320 -0.000 0.000 0.205 48 K C 1.485 178.082 176.600 -0.006 0.000 1.050 48 K CA 1.229 57.501 56.287 -0.026 0.000 0.938 48 K CB -0.197 32.294 32.500 -0.015 0.000 0.718 48 K HN 0.516 nan 8.250 nan 0.000 0.442 49 I N 0.344 120.917 120.570 0.006 0.000 3.783 49 I HA 0.041 4.211 4.170 -0.000 0.000 0.310 49 I C 0.853 176.989 176.117 0.033 0.000 1.274 49 I CA 0.203 61.517 61.300 0.023 0.000 1.294 49 I CB 0.311 38.333 38.000 0.037 0.000 1.051 49 I HN -0.102 nan 8.210 nan 0.000 0.435 50 I N 1.483 122.066 120.570 0.022 0.000 3.764 50 I HA 0.082 4.252 4.170 -0.000 0.000 0.336 50 I C 0.517 176.643 176.117 0.015 0.000 1.465 50 I CA 0.455 61.771 61.300 0.025 0.000 1.221 50 I CB 0.015 38.029 38.000 0.024 0.000 1.348 50 I HN 0.200 nan 8.210 nan 0.000 0.432 51 Q N 0.715 120.523 119.800 0.012 0.000 1.576 51 Q HA 0.063 4.403 4.340 -0.000 0.000 0.149 51 Q C 0.287 176.291 176.000 0.007 0.000 0.767 51 Q CA 0.253 56.061 55.803 0.008 0.000 0.736 51 Q CB 0.096 28.835 28.738 0.001 0.000 1.231 51 Q HN 0.288 nan 8.270 nan 0.000 0.343 52 E N -0.884 119.324 120.200 0.012 0.000 2.555 52 E HA 0.205 4.555 4.350 -0.000 0.000 0.209 52 E C 0.597 177.208 176.600 0.017 0.000 0.847 52 E CA 0.223 56.630 56.400 0.012 0.000 1.438 52 E CB 0.665 30.371 29.700 0.010 0.000 1.420 52 E HN 0.154 nan 8.360 nan 0.000 0.755 53 K N 0.970 121.386 120.400 0.026 0.000 2.355 53 K HA 0.078 4.398 4.320 -0.000 0.000 0.198 53 K C -0.179 176.438 176.600 0.028 0.000 1.039 53 K CA 0.606 56.912 56.287 0.033 0.000 1.075 53 K CB 0.703 33.235 32.500 0.054 0.000 0.870 53 K HN 0.072 nan 8.250 nan 0.000 0.540 54 T N -5.090 109.478 114.554 0.023 0.000 2.802 54 T HA 0.416 4.766 4.350 -0.000 0.000 0.311 54 T C 0.590 175.299 174.700 0.014 0.000 1.405 54 T CA -0.665 61.446 62.100 0.017 0.000 1.016 54 T CB 1.415 70.294 68.868 0.019 0.000 1.352 54 T HN -0.072 nan 8.240 nan 0.000 0.498 55 G N -0.630 108.176 108.800 0.010 0.000 2.651 55 G HA2 0.191 4.151 3.960 -0.000 0.000 0.207 55 G HA3 0.191 4.151 3.960 -0.000 0.000 0.207 55 G C 0.127 175.032 174.900 0.007 0.000 1.131 55 G CA -0.314 44.790 45.100 0.008 0.000 0.816 55 G HN 0.705 nan 8.290 nan 0.000 0.534 56 Q N 1.750 121.554 119.800 0.006 0.000 2.520 56 Q HA 0.178 4.518 4.340 -0.000 0.000 0.320 56 Q C 0.102 176.107 176.000 0.009 0.000 1.104 56 Q CA 0.047 55.851 55.803 0.003 0.000 1.062 56 Q CB 0.352 29.091 28.738 0.002 0.000 1.005 56 Q HN 0.451 nan 8.270 nan 0.000 0.390 57 E N 6.206 126.407 120.200 0.002 0.000 2.729 57 E HA -0.101 4.249 4.350 -0.000 0.000 0.246 57 E C -1.572 175.042 176.600 0.024 0.000 0.984 57 E CA -0.893 55.514 56.400 0.012 0.000 0.951 57 E CB 0.498 30.185 29.700 -0.023 0.000 0.914 57 E HN 0.369 nan 8.360 nan 0.000 0.509 58 P HA -0.166 nan 4.420 nan 0.000 0.249 58 P C 0.886 178.291 177.300 0.175 0.000 1.227 58 P CA 0.257 63.433 63.100 0.127 0.000 0.753 58 P CB 0.127 31.896 31.700 0.115 0.000 0.966 59 L N 1.002 122.196 121.223 -0.047 0.000 1.948 59 L HA -0.096 4.244 4.340 -0.000 0.000 0.212 59 L C 2.407 179.212 176.870 -0.109 0.000 1.074 59 L CA 2.085 56.692 54.840 -0.388 0.000 0.753 59 L CB -1.138 40.559 42.059 -0.604 0.000 0.888 59 L HN -0.183 nan 8.230 nan 0.000 0.432 60 K N -1.117 119.229 120.400 -0.089 0.000 2.365 60 K HA -0.049 4.271 4.320 -0.000 0.000 0.199 60 K C 1.725 178.322 176.600 -0.004 0.000 1.045 60 K CA 0.862 57.117 56.287 -0.054 0.000 0.962 60 K CB 0.091 32.556 32.500 -0.057 0.000 0.759 60 K HN 0.323 nan 8.250 nan 0.000 0.469 61 V N 1.204 121.144 119.914 0.045 0.000 2.214 61 V HA -0.270 3.850 4.120 -0.000 0.000 0.245 61 V C 2.023 178.193 176.094 0.126 0.000 1.047 61 V CA 1.994 64.340 62.300 0.077 0.000 0.998 61 V CB -0.762 31.120 31.823 0.099 0.000 0.633 61 V HN 0.371 nan 8.190 nan 0.000 0.446 62 F N 1.075 121.041 119.950 0.026 0.000 2.346 62 F HA -0.161 4.366 4.527 -0.000 0.000 0.301 62 F C 1.956 177.750 175.800 -0.011 0.000 1.070 62 F CA 1.233 59.232 58.000 -0.001 0.000 1.407 62 F CB -0.382 38.655 39.000 0.061 0.000 1.072 62 F HN 0.072 nan 8.300 nan 0.000 0.543 63 K N 0.261 120.582 120.400 -0.131 0.000 2.103 63 K HA -0.081 4.239 4.320 -0.000 0.000 0.215 63 K C 1.961 178.482 176.600 -0.131 0.000 1.027 63 K CA 1.170 57.325 56.287 -0.220 0.000 0.953 63 K CB -1.503 30.914 32.500 -0.138 0.000 0.904 63 K HN 0.280 nan 8.250 nan 0.000 0.454 64 Q N 1.434 121.191 119.800 -0.072 0.000 2.344 64 Q HA -0.177 4.163 4.340 -0.000 0.000 0.212 64 Q C 1.487 177.468 176.000 -0.031 0.000 0.991 64 Q CA 2.075 57.851 55.803 -0.046 0.000 0.897 64 Q CB -0.318 28.402 28.738 -0.030 0.000 0.915 64 Q HN 0.331 nan 8.270 nan 0.000 0.438 65 A N -0.125 122.684 122.820 -0.019 0.000 1.831 65 A HA -0.037 4.283 4.320 -0.000 0.000 0.213 65 A C 2.276 179.863 177.584 0.004 0.000 1.223 65 A CA 1.255 53.300 52.037 0.013 0.000 0.604 65 A CB -0.998 18.041 19.000 0.066 0.000 0.878 65 A HN 0.263 nan 8.150 nan 0.000 0.450 66 V N 0.939 120.838 119.914 -0.026 0.000 2.370 66 V HA -0.320 3.800 4.120 -0.000 0.000 0.252 66 V C 2.194 178.278 176.094 -0.016 0.000 1.068 66 V CA 2.372 64.658 62.300 -0.023 0.000 1.061 66 V CB -1.093 30.624 31.823 -0.175 0.000 0.656 66 V HN 0.634 nan 8.190 nan 0.000 0.455 67 E N -0.055 120.115 120.200 -0.050 0.000 2.510 67 E HA -0.164 4.186 4.350 -0.000 0.000 0.202 67 E C 1.587 178.181 176.600 -0.010 0.000 1.072 67 E CA 0.580 56.961 56.400 -0.031 0.000 0.883 67 E CB -0.130 29.543 29.700 -0.045 0.000 0.818 67 E HN 0.657 nan 8.360 nan 0.000 0.548 68 N N -0.496 118.201 118.700 -0.004 0.000 2.454 68 N HA -0.029 4.711 4.740 -0.000 0.000 0.177 68 N C 1.799 177.302 175.510 -0.011 0.000 1.049 68 N CA 0.423 53.467 53.050 -0.011 0.000 0.887 68 N CB 0.416 38.894 38.487 -0.016 0.000 1.095 68 N HN -0.002 nan 8.380 nan 0.000 0.446 69 V N 1.659 121.586 119.914 0.022 0.000 2.379 69 V HA -0.085 4.035 4.120 -0.000 0.000 0.245 69 V C 1.235 177.401 176.094 0.120 0.000 1.044 69 V CA 0.709 63.033 62.300 0.040 0.000 1.036 69 V CB -0.402 31.513 31.823 0.154 0.000 0.664 69 V HN 0.226 nan 8.190 nan 0.000 0.453 70 K N 3.059 123.546 120.400 0.145 0.000 2.405 70 K HA -0.032 4.288 4.320 -0.000 0.000 0.273 70 K C -1.823 174.861 176.600 0.140 0.000 1.116 70 K CA -0.792 55.598 56.287 0.171 0.000 1.155 70 K CB 0.493 33.044 32.500 0.085 0.000 0.858 70 K HN 0.243 nan 8.250 nan 0.000 0.477 71 P HA 0.004 nan 4.420 nan 0.000 0.327 71 P C -0.523 176.832 177.300 0.091 0.000 1.342 71 P CA 0.325 63.512 63.100 0.146 0.000 0.761 71 P CB 0.385 32.247 31.700 0.270 0.000 1.675 72 R N -3.138 117.407 120.500 0.075 0.000 2.401 72 R HA 0.310 4.650 4.340 -0.000 0.000 0.152 72 R C -0.249 176.077 176.300 0.043 0.000 0.549 72 R CA -0.068 56.061 56.100 0.049 0.000 0.764 72 R CB -0.474 29.845 30.300 0.032 0.000 1.258 72 R HN 0.316 nan 8.270 nan 0.000 0.520 73 M N 0.969 120.602 119.600 0.056 0.000 2.949 73 M HA 0.401 4.881 4.480 -0.000 0.000 0.270 73 M C -1.311 175.026 176.300 0.062 0.000 1.221 73 M CA -0.327 55.000 55.300 0.046 0.000 0.818 73 M CB 2.187 34.807 32.600 0.033 0.000 1.635 73 M HN 0.261 nan 8.290 nan 0.000 0.492 74 E N -0.914 119.314 120.200 0.046 0.000 2.077 74 E HA 0.525 4.875 4.350 -0.000 0.000 0.253 74 E C -1.901 174.716 176.600 0.028 0.000 1.569 74 E CA -1.041 55.390 56.400 0.052 0.000 0.978 74 E CB 0.501 30.245 29.700 0.073 0.000 1.515 74 E HN 0.313 nan 8.360 nan 0.000 0.476 75 V N -0.351 119.580 119.914 0.027 0.000 3.046 75 V HA 0.836 4.956 4.120 -0.000 0.000 0.316 75 V C -0.562 175.521 176.094 -0.019 0.000 1.104 75 V CA -0.869 61.441 62.300 0.017 0.000 1.006 75 V CB 1.788 33.641 31.823 0.049 0.000 1.058 75 V HN 0.660 nan 8.190 nan 0.000 0.440 76 R N 0.872 121.350 120.500 -0.036 0.000 2.792 76 R HA 0.377 4.717 4.340 -0.000 0.000 0.285 76 R C -1.159 175.115 176.300 -0.043 0.000 1.207 76 R CA -0.093 55.959 56.100 -0.080 0.000 1.091 76 R CB 1.795 31.973 30.300 -0.203 0.000 1.263 76 R HN 0.801 nan 8.270 nan 0.000 0.403 77 S N 2.219 117.925 115.700 0.010 0.000 2.554 77 S HA 0.467 4.937 4.470 -0.000 0.000 0.278 77 S C -0.445 174.177 174.600 0.036 0.000 1.242 77 S CA -0.586 57.649 58.200 0.058 0.000 1.051 77 S CB 0.822 64.079 63.200 0.094 0.000 0.986 77 S HN 0.530 nan 8.310 nan 0.000 0.502 78 R N 3.307 123.833 120.500 0.045 0.000 2.480 78 R HA 0.358 4.698 4.340 -0.000 0.000 0.306 78 R C -0.211 176.040 176.300 -0.083 0.000 0.958 78 R CA -0.683 55.425 56.100 0.013 0.000 0.861 78 R CB 0.815 31.164 30.300 0.081 0.000 1.171 78 R HN 0.718 nan 8.270 nan 0.000 0.445 79 R N 4.440 124.887 120.500 -0.088 0.000 4.154 79 R HA 0.054 4.394 4.340 -0.000 0.000 0.186 79 R C 0.657 176.842 176.300 -0.192 0.000 1.750 79 R CA -0.177 55.834 56.100 -0.148 0.000 1.431 79 R CB -0.205 30.041 30.300 -0.089 0.000 1.383 79 R HN 0.548 nan 8.270 nan 0.000 0.788 80 V N 0.745 120.490 119.914 -0.281 0.000 2.222 80 V HA -0.128 3.992 4.120 -0.000 0.000 0.240 80 V C 1.327 177.278 176.094 -0.238 0.000 1.040 80 V CA 1.955 64.091 62.300 -0.272 0.000 0.988 80 V CB -0.378 31.223 31.823 -0.371 0.000 0.633 80 V HN 0.691 nan 8.190 nan 0.000 0.452 81 G N -0.960 107.655 108.800 -0.307 0.000 2.384 81 G HA2 0.474 4.434 3.960 -0.000 0.000 0.316 81 G HA3 0.474 4.434 3.960 -0.000 0.000 0.316 81 G C 0.759 175.529 174.900 -0.217 0.000 1.160 81 G CA 0.065 45.039 45.100 -0.210 0.000 0.936 81 G HN 0.938 nan 8.290 nan 0.000 0.455 82 G N 0.369 109.090 108.800 -0.130 0.000 2.386 82 G HA2 0.291 4.251 3.960 -0.000 0.000 0.286 82 G HA3 0.291 4.251 3.960 -0.000 0.000 0.286 82 G C 0.600 175.443 174.900 -0.094 0.000 0.831 82 G CA 1.161 46.209 45.100 -0.088 0.000 1.018 82 G HN 2.022 nan 8.290 nan 0.000 0.486 83 A N -0.253 122.465 122.820 -0.170 0.000 2.571 83 A HA 0.577 4.897 4.320 -0.000 0.000 0.296 83 A C -0.521 176.948 177.584 -0.191 0.000 1.005 83 A CA -0.202 51.758 52.037 -0.128 0.000 0.682 83 A CB 0.558 19.530 19.000 -0.047 0.000 1.292 83 A HN 1.029 nan 8.150 nan 0.000 0.420 84 N N 1.596 120.299 118.700 0.006 0.000 2.527 84 N HA 0.290 5.030 4.740 -0.000 0.000 0.236 84 N C -1.301 174.367 175.510 0.264 0.000 0.999 84 N CA -0.114 52.967 53.050 0.052 0.000 0.935 84 N CB 0.395 38.918 38.487 0.060 0.000 1.132 84 N HN 0.622 nan 8.380 nan 0.000 0.511 85 Y N 1.129 121.437 120.300 0.013 0.000 2.383 85 Y HA 0.095 4.645 4.550 -0.000 0.000 0.344 85 Y C 0.572 176.520 175.900 0.081 0.000 0.986 85 Y CA -1.195 56.916 58.100 0.020 0.000 1.175 85 Y CB 1.174 39.601 38.460 -0.055 0.000 1.152 85 Y HN 0.249 nan 8.280 nan 0.000 0.511 86 Q N 3.930 123.895 119.800 0.274 0.000 2.337 86 Q HA 0.090 4.430 4.340 -0.000 0.000 0.255 86 Q C -0.293 175.855 176.000 0.247 0.000 1.205 86 Q CA -0.062 55.867 55.803 0.210 0.000 0.902 86 Q CB 0.371 29.214 28.738 0.174 0.000 1.433 86 Q HN 0.422 nan 8.270 nan 0.000 0.471 87 V N 6.113 126.151 119.914 0.208 0.000 2.546 87 V HA 0.252 4.372 4.120 -0.000 0.000 0.284 87 V C -1.804 174.367 176.094 0.129 0.000 1.050 87 V CA -1.454 60.977 62.300 0.218 0.000 0.981 87 V CB 1.169 33.142 31.823 0.250 0.000 0.990 87 V HN 0.580 nan 8.190 nan 0.000 0.474 88 P HA 0.524 nan 4.420 nan 0.000 0.292 88 P C -0.961 176.377 177.300 0.063 0.000 1.287 88 P CA -0.433 62.715 63.100 0.080 0.000 0.800 88 P CB 1.402 33.148 31.700 0.077 0.000 0.945 89 M N -0.154 119.465 119.600 0.032 0.000 2.605 89 M HA 0.435 4.915 4.480 -0.000 0.000 0.281 89 M C -0.778 175.528 176.300 0.011 0.000 1.166 89 M CA -0.863 54.451 55.300 0.023 0.000 0.875 89 M CB 1.625 34.223 32.600 -0.004 0.000 1.732 89 M HN -0.079 nan 8.290 nan 0.000 0.504 90 E N 0.987 121.199 120.200 0.020 0.000 4.202 90 E HA 0.470 4.820 4.350 -0.000 0.000 0.517 90 E C -0.575 176.032 176.600 0.011 0.000 1.534 90 E CA 0.137 56.549 56.400 0.021 0.000 3.240 90 E CB 0.257 29.973 29.700 0.027 0.000 1.125 90 E HN 0.499 nan 8.360 nan 0.000 0.528 91 V N -1.007 118.917 119.914 0.017 0.000 3.232 91 V HA 0.341 4.461 4.120 -0.000 0.000 0.303 91 V C -0.422 175.679 176.094 0.012 0.000 1.311 91 V CA -0.614 61.693 62.300 0.011 0.000 1.061 91 V CB 1.976 33.817 31.823 0.030 0.000 1.085 91 V HN 0.741 nan 8.190 nan 0.000 0.447 92 S N 2.102 117.804 115.700 0.004 0.000 2.686 92 S HA 0.535 5.005 4.470 -0.000 0.000 0.270 92 S C -1.590 173.015 174.600 0.008 0.000 1.194 92 S CA -0.782 57.422 58.200 0.006 0.000 0.990 92 S CB 1.608 64.808 63.200 -0.001 0.000 1.029 92 S HN 0.622 nan 8.310 nan 0.000 0.560 93 P HA -0.142 nan 4.420 nan 0.000 0.206 93 P C 1.628 178.929 177.300 0.002 0.000 1.209 93 P CA 1.225 64.329 63.100 0.006 0.000 0.923 93 P CB -0.238 31.465 31.700 0.005 0.000 0.761 94 R N 0.836 121.335 120.500 -0.002 0.000 2.159 94 R HA -0.217 4.123 4.340 -0.000 0.000 0.252 94 R C 2.516 178.806 176.300 -0.018 0.000 1.144 94 R CA 2.429 58.525 56.100 -0.007 0.000 0.961 94 R CB -1.682 28.614 30.300 -0.007 0.000 0.877 94 R HN 0.098 nan 8.270 nan 0.000 0.444 95 R N -0.060 120.425 120.500 -0.025 0.000 2.070 95 R HA -0.150 4.190 4.340 -0.000 0.000 0.227 95 R C 2.456 178.729 176.300 -0.045 0.000 1.147 95 R CA 1.811 57.882 56.100 -0.049 0.000 0.924 95 R CB -0.622 29.646 30.300 -0.052 0.000 0.827 95 R HN 0.575 nan 8.270 nan 0.000 0.431 96 Q N 0.295 120.089 119.800 -0.009 0.000 2.207 96 Q HA -0.361 3.979 4.340 -0.000 0.000 0.215 96 Q C 2.148 178.176 176.000 0.047 0.000 1.006 96 Q CA 2.554 58.381 55.803 0.039 0.000 0.903 96 Q CB -0.132 28.634 28.738 0.048 0.000 0.947 96 Q HN 0.532 nan 8.270 nan 0.000 0.414 97 Q N -0.573 119.238 119.800 0.019 0.000 1.917 97 Q HA -0.181 4.159 4.340 -0.000 0.000 0.205 97 Q C 2.104 178.113 176.000 0.014 0.000 0.988 97 Q CA 2.014 57.831 55.803 0.022 0.000 0.851 97 Q CB -0.242 28.501 28.738 0.007 0.000 0.916 97 Q HN 0.332 nan 8.270 nan 0.000 0.424 98 S N 1.290 116.976 115.700 -0.024 0.000 2.401 98 S HA -0.265 4.205 4.470 -0.000 0.000 0.236 98 S C 2.015 176.537 174.600 -0.129 0.000 1.058 98 S CA 1.843 60.009 58.200 -0.057 0.000 1.151 98 S CB -0.833 62.314 63.200 -0.088 0.000 1.049 98 S HN 0.396 nan 8.310 nan 0.000 0.432 99 L N 1.066 122.130 121.223 -0.266 0.000 1.997 99 L HA -0.341 3.998 4.340 -0.000 0.000 0.227 99 L C 2.763 179.474 176.870 -0.265 0.000 1.087 99 L CA 1.719 56.156 54.840 -0.673 0.000 0.797 99 L CB -0.980 40.586 42.059 -0.823 0.000 0.902 99 L HN 0.426 nan 8.230 nan 0.000 0.441 100 A N 0.240 123.171 122.820 0.184 0.000 1.852 100 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 100 A C 2.163 179.941 177.584 0.324 0.000 1.215 100 A CA 2.366 54.652 52.037 0.416 0.000 0.641 100 A CB -1.143 18.000 19.000 0.239 0.000 0.838 100 A HN 0.432 nan 8.150 nan 0.000 0.450 101 L N -1.241 120.115 121.223 0.221 0.000 1.978 101 L HA -0.296 4.044 4.340 -0.000 0.000 0.218 101 L C 2.843 179.891 176.870 0.296 0.000 1.075 101 L CA 2.336 57.362 54.840 0.311 0.000 0.767 101 L CB -0.837 41.376 42.059 0.257 0.000 0.890 101 L HN 0.493 nan 8.230 nan 0.000 0.434 102 R N -0.336 120.237 120.500 0.120 0.000 2.075 102 R HA -0.209 4.131 4.340 -0.000 0.000 0.230 102 R C 2.315 178.702 176.300 0.145 0.000 1.140 102 R CA 1.929 58.051 56.100 0.037 0.000 0.928 102 R CB -0.435 29.795 30.300 -0.116 0.000 0.834 102 R HN 0.366 nan 8.270 nan 0.000 0.429 103 W N 1.490 122.832 121.300 0.069 0.000 2.231 103 W HA -0.305 4.355 4.660 -0.000 0.000 0.315 103 W C 1.950 178.521 176.519 0.086 0.000 1.283 103 W CA 1.368 58.751 57.345 0.064 0.000 1.303 103 W CB -0.908 28.588 29.460 0.059 0.000 1.124 103 W HN 0.249 nan 8.180 nan 0.000 0.516 104 L N -0.609 120.838 121.223 0.374 0.000 1.910 104 L HA -0.280 4.060 4.340 -0.000 0.000 0.221 104 L C 2.363 179.367 176.870 0.223 0.000 1.084 104 L CA 1.525 56.553 54.840 0.315 0.000 0.779 104 L CB -1.921 40.410 42.059 0.453 0.000 0.888 104 L HN -0.306 nan 8.230 nan 0.000 0.432 105 V N -0.205 119.801 119.914 0.154 0.000 2.495 105 V HA -0.361 3.759 4.120 -0.000 0.000 0.260 105 V C 2.465 178.590 176.094 0.053 0.000 1.097 105 V CA 1.781 64.100 62.300 0.031 0.000 1.105 105 V CB -0.934 30.812 31.823 -0.128 0.000 0.678 105 V HN 0.502 nan 8.190 nan 0.000 0.469 106 Q N -0.107 119.751 119.800 0.097 0.000 1.896 106 Q HA -0.029 4.311 4.340 -0.000 0.000 0.205 106 Q C 2.393 178.455 176.000 0.104 0.000 0.978 106 Q CA 1.431 57.293 55.803 0.098 0.000 0.850 106 Q CB -0.460 28.369 28.738 0.151 0.000 0.908 106 Q HN 0.599 nan 8.270 nan 0.000 0.431 107 A N 0.751 123.651 122.820 0.134 0.000 2.272 107 A HA -0.037 4.283 4.320 -0.000 0.000 0.213 107 A C 1.965 179.609 177.584 0.100 0.000 1.183 107 A CA 1.299 53.399 52.037 0.104 0.000 0.719 107 A CB -0.547 18.509 19.000 0.093 0.000 0.771 107 A HN 0.426 nan 8.150 nan 0.000 0.484 108 A N -0.609 122.279 122.820 0.113 0.000 2.072 108 A HA 0.001 4.321 4.320 -0.000 0.000 0.216 108 A C 1.789 179.427 177.584 0.089 0.000 1.156 108 A CA 1.106 53.213 52.037 0.117 0.000 0.701 108 A CB -0.167 18.916 19.000 0.139 0.000 0.816 108 A HN 0.542 nan 8.150 nan 0.000 0.458 109 N N -0.930 117.810 118.700 0.067 0.000 2.273 109 N HA 0.012 4.752 4.740 -0.000 0.000 0.192 109 N C 0.172 175.709 175.510 0.046 0.000 1.132 109 N CA 0.041 53.120 53.050 0.048 0.000 0.887 109 N CB 0.238 38.742 38.487 0.029 0.000 1.048 109 N HN 0.345 nan 8.380 nan 0.000 0.490 110 Q N 1.400 121.232 119.800 0.053 0.000 2.600 110 Q HA 0.138 4.478 4.340 -0.000 0.000 0.276 110 Q C 0.065 176.095 176.000 0.050 0.000 1.006 110 Q CA 0.360 56.191 55.803 0.047 0.000 0.942 110 Q CB 0.071 28.839 28.738 0.050 0.000 1.383 110 Q HN 0.250 nan 8.270 nan 0.000 0.414 111 R N 0.095 120.627 120.500 0.053 0.000 3.006 111 R HA 0.361 4.701 4.340 -0.000 0.000 0.235 111 R C -1.333 174.994 176.300 0.045 0.000 1.362 111 R CA -1.411 54.726 56.100 0.061 0.000 1.067 111 R CB 0.901 31.253 30.300 0.087 0.000 1.396 111 R HN 0.043 nan 8.270 nan 0.000 0.504 112 P HA 0.056 nan 4.420 nan 0.000 0.210 112 P C -0.846 176.456 177.300 0.004 0.000 1.130 112 P CA 0.289 63.403 63.100 0.023 0.000 0.905 112 P CB 0.135 31.849 31.700 0.024 0.000 0.774 113 E N 1.603 121.795 120.200 -0.013 0.000 3.557 113 E HA -0.181 4.169 4.350 -0.000 0.000 0.264 113 E C 0.918 177.505 176.600 -0.022 0.000 0.847 113 E CA 0.579 56.950 56.400 -0.049 0.000 0.966 113 E CB 0.077 29.737 29.700 -0.067 0.000 0.905 113 E HN 0.334 nan 8.360 nan 0.000 0.567 114 R N 2.090 122.575 120.500 -0.026 0.000 2.316 114 R HA -0.040 4.300 4.340 -0.000 0.000 0.202 114 R C 1.199 177.492 176.300 -0.012 0.000 1.029 114 R CA 0.473 56.565 56.100 -0.015 0.000 1.018 114 R CB 0.155 30.445 30.300 -0.016 0.000 0.888 114 R HN 0.290 nan 8.270 nan 0.000 0.471 115 R N 0.103 120.594 120.500 -0.015 0.000 2.514 115 R HA 0.328 4.668 4.340 -0.000 0.000 0.301 115 R C 0.510 176.813 176.300 0.004 0.000 0.962 115 R CA -0.093 56.003 56.100 -0.008 0.000 0.882 115 R CB 1.295 31.587 30.300 -0.012 0.000 1.143 115 R HN -0.025 nan 8.270 nan 0.000 0.452 116 A N 4.057 126.882 122.820 0.007 0.000 1.836 116 A HA -0.211 4.109 4.320 -0.000 0.000 0.215 116 A C 2.054 179.658 177.584 0.033 0.000 1.214 116 A CA 2.020 54.067 52.037 0.017 0.000 0.636 116 A CB -1.356 17.648 19.000 0.007 0.000 0.847 116 A HN 0.956 nan 8.150 nan 0.000 0.451 117 A N -1.151 121.687 122.820 0.029 0.000 2.001 117 A HA -0.184 4.136 4.320 -0.000 0.000 0.224 117 A C 2.215 179.835 177.584 0.059 0.000 1.203 117 A CA 2.600 54.662 52.037 0.043 0.000 0.667 117 A CB -1.349 17.666 19.000 0.024 0.000 0.823 117 A HN 0.564 nan 8.150 nan 0.000 0.473 118 V N -0.531 119.408 119.914 0.043 0.000 2.221 118 V HA -0.291 3.829 4.120 -0.000 0.000 0.240 118 V C 2.424 178.581 176.094 0.104 0.000 1.041 118 V CA 2.097 64.426 62.300 0.048 0.000 0.991 118 V CB -0.957 30.857 31.823 -0.014 0.000 0.634 118 V HN 0.610 nan 8.190 nan 0.000 0.450 119 R N -0.095 120.454 120.500 0.083 0.000 2.224 119 R HA -0.273 4.067 4.340 -0.000 0.000 0.255 119 R C 2.054 178.449 176.300 0.158 0.000 1.130 119 R CA 2.449 58.619 56.100 0.117 0.000 0.957 119 R CB -0.935 29.412 30.300 0.078 0.000 0.907 119 R HN 0.487 nan 8.270 nan 0.000 0.446 120 I N 0.250 120.909 120.570 0.147 0.000 2.032 120 I HA -0.261 3.909 4.170 -0.000 0.000 0.228 120 I C 2.601 178.840 176.117 0.204 0.000 1.030 120 I CA 1.664 63.086 61.300 0.202 0.000 1.318 120 I CB -2.029 36.097 38.000 0.210 0.000 1.049 120 I HN 0.207 nan 8.210 nan 0.000 0.387 121 A N 0.526 123.444 122.820 0.163 0.000 1.893 121 A HA -0.375 3.945 4.320 -0.000 0.000 0.222 121 A C 2.340 180.019 177.584 0.159 0.000 1.309 121 A CA 2.950 55.066 52.037 0.131 0.000 0.681 121 A CB -1.769 17.289 19.000 0.097 0.000 0.842 121 A HN 0.718 nan 8.150 nan 0.000 0.468 122 H N -0.578 118.529 119.070 0.062 0.000 2.394 122 H HA -0.173 4.383 4.556 -0.000 0.000 0.297 122 H C 2.004 177.373 175.328 0.068 0.000 1.113 122 H CA 2.230 58.311 56.048 0.055 0.000 1.277 122 H CB -0.145 29.645 29.762 0.046 0.000 1.370 122 H HN 0.665 nan 8.280 nan 0.000 0.506 123 E N 0.122 120.400 120.200 0.129 0.000 2.017 123 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 123 E C 2.360 179.000 176.600 0.066 0.000 0.997 123 E CA 1.343 57.795 56.400 0.086 0.000 0.804 123 E CB -0.526 29.267 29.700 0.155 0.000 0.757 123 E HN 0.525 nan 8.360 nan 0.000 0.448 124 L N 0.033 121.324 121.223 0.113 0.000 2.103 124 L HA -0.304 4.036 4.340 -0.000 0.000 0.215 124 L C 2.466 179.367 176.870 0.053 0.000 1.080 124 L CA 1.267 56.172 54.840 0.108 0.000 0.764 124 L CB -0.640 41.488 42.059 0.116 0.000 0.890 124 L HN 0.313 nan 8.230 nan 0.000 0.435 125 M N -0.540 119.064 119.600 0.007 0.000 2.479 125 M HA -0.236 4.244 4.480 -0.000 0.000 0.269 125 M C 1.870 178.137 176.300 -0.055 0.000 1.076 125 M CA 1.731 57.007 55.300 -0.040 0.000 1.086 125 M CB -1.431 31.097 32.600 -0.120 0.000 1.230 125 M HN 0.102 nan 8.290 nan 0.000 0.474 126 D N 0.640 120.971 120.400 -0.116 0.000 2.417 126 D HA -0.019 4.621 4.640 -0.000 0.000 0.225 126 D C 1.650 177.930 176.300 -0.034 0.000 0.983 126 D CA 0.935 54.884 54.000 -0.085 0.000 0.949 126 D CB -0.253 40.479 40.800 -0.114 0.000 0.879 126 D HN 0.400 nan 8.370 nan 0.000 0.520 127 A N 1.221 124.038 122.820 -0.005 0.000 1.836 127 A HA 0.092 4.412 4.320 -0.000 0.000 0.212 127 A C 1.527 179.116 177.584 0.009 0.000 1.243 127 A CA 1.131 53.184 52.037 0.026 0.000 0.620 127 A CB -0.986 18.055 19.000 0.068 0.000 0.889 127 A HN 0.220 nan 8.150 nan 0.000 0.463 128 A N -0.572 122.257 122.820 0.014 0.000 2.898 128 A HA 0.389 4.709 4.320 -0.000 0.000 0.288 128 A C 0.662 178.241 177.584 -0.008 0.000 1.771 128 A CA 0.653 52.691 52.037 0.002 0.000 1.383 128 A CB -0.535 18.468 19.000 0.005 0.000 1.028 128 A HN 0.562 nan 8.150 nan 0.000 0.595 129 E N 0.205 120.396 120.200 -0.015 0.000 2.370 129 E HA 0.101 4.451 4.350 -0.000 0.000 0.195 129 E C 0.986 177.573 176.600 -0.022 0.000 1.001 129 E CA 0.725 57.114 56.400 -0.019 0.000 1.531 129 E CB 0.155 29.840 29.700 -0.025 0.000 2.982 129 E HN 1.397 nan 8.360 nan 0.000 1.057 130 G N 2.820 111.604 108.800 -0.026 0.000 2.144 130 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.218 130 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.218 130 G C 0.283 175.164 174.900 -0.033 0.000 0.988 130 G CA 0.598 45.680 45.100 -0.030 0.000 0.659 130 G HN 0.182 nan 8.290 nan 0.000 0.522 131 K N -0.795 119.585 120.400 -0.032 0.000 3.350 131 K HA 0.568 4.888 4.320 -0.000 0.000 0.167 131 K C 0.214 176.794 176.600 -0.033 0.000 1.058 131 K CA -0.279 55.989 56.287 -0.032 0.000 0.783 131 K CB 0.795 33.279 32.500 -0.027 0.000 0.872 131 K HN 0.785 nan 8.250 nan 0.000 0.561 132 G N -0.211 108.569 108.800 -0.035 0.000 2.416 132 G HA2 0.461 4.421 3.960 -0.000 0.000 0.324 132 G HA3 0.461 4.421 3.960 -0.000 0.000 0.324 132 G C 0.864 175.747 174.900 -0.027 0.000 1.194 132 G CA -0.556 44.530 45.100 -0.024 0.000 0.922 132 G HN 0.279 nan 8.290 nan 0.000 0.467 133 G N 1.865 110.662 108.800 -0.005 0.000 2.606 133 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.221 133 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.221 133 G C 1.945 176.826 174.900 -0.032 0.000 1.152 133 G CA 2.038 47.138 45.100 -0.001 0.000 0.765 133 G HN 1.052 nan 8.290 nan 0.000 0.595 134 A N 0.084 122.898 122.820 -0.010 0.000 1.835 134 A HA 0.033 4.353 4.320 -0.000 0.000 0.215 134 A C 2.580 180.032 177.584 -0.221 0.000 1.199 134 A CA 2.405 54.407 52.037 -0.059 0.000 0.615 134 A CB -0.988 18.061 19.000 0.081 0.000 0.838 134 A HN 0.580 nan 8.150 nan 0.000 0.444 135 V N 1.073 120.904 119.914 -0.138 0.000 2.636 135 V HA -0.297 3.823 4.120 -0.000 0.000 0.258 135 V C 2.511 178.484 176.094 -0.202 0.000 1.092 135 V CA 2.328 64.528 62.300 -0.168 0.000 1.110 135 V CB -0.952 30.817 31.823 -0.090 0.000 0.685 135 V HN 0.545 nan 8.190 nan 0.000 0.481 136 K N 1.174 121.468 120.400 -0.177 0.000 1.973 136 K HA -0.150 4.170 4.320 -0.000 0.000 0.210 136 K C 2.172 178.628 176.600 -0.241 0.000 1.045 136 K CA 1.688 57.881 56.287 -0.157 0.000 0.937 136 K CB -0.332 32.108 32.500 -0.101 0.000 0.721 136 K HN 0.442 nan 8.250 nan 0.000 0.438 137 K N 1.241 121.447 120.400 -0.323 0.000 2.034 137 K HA -0.218 4.102 4.320 -0.000 0.000 0.214 137 K C 2.200 178.407 176.600 -0.654 0.000 1.051 137 K CA 1.814 57.837 56.287 -0.440 0.000 0.931 137 K CB -0.307 31.846 32.500 -0.578 0.000 0.715 137 K HN 0.170 nan 8.250 nan 0.000 0.446 138 K N 1.961 121.789 120.400 -0.954 0.000 1.987 138 K HA -0.259 4.061 4.320 -0.000 0.000 0.216 138 K C 1.752 178.122 176.600 -0.384 0.000 1.051 138 K CA 2.079 57.854 56.287 -0.855 0.000 0.942 138 K CB -0.279 31.865 32.500 -0.593 0.000 0.722 138 K HN 0.238 nan 8.250 nan 0.000 0.444 139 E N 0.607 120.646 120.200 -0.270 0.000 2.033 139 E HA -0.231 4.119 4.350 -0.000 0.000 0.199 139 E C 1.979 178.502 176.600 -0.129 0.000 1.011 139 E CA 1.823 58.130 56.400 -0.155 0.000 0.815 139 E CB -0.295 29.332 29.700 -0.121 0.000 0.755 139 E HN 0.486 nan 8.360 nan 0.000 0.451 140 D N 0.221 120.535 120.400 -0.142 0.000 2.205 140 D HA -0.215 4.425 4.640 -0.000 0.000 0.190 140 D C 1.960 178.222 176.300 -0.064 0.000 1.002 140 D CA 1.814 55.759 54.000 -0.092 0.000 0.848 140 D CB -0.340 40.404 40.800 -0.093 0.000 0.975 140 D HN 0.047 nan 8.370 nan 0.000 0.449 141 V N 0.107 119.978 119.914 -0.071 0.000 2.287 141 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 141 V C 2.235 178.333 176.094 0.008 0.000 1.053 141 V CA 2.847 65.152 62.300 0.009 0.000 1.027 141 V CB -0.622 31.264 31.823 0.105 0.000 0.646 141 V HN 0.392 nan 8.190 nan 0.000 0.447 142 E N -0.067 120.116 120.200 -0.029 0.000 2.021 142 E HA -0.290 4.060 4.350 -0.000 0.000 0.200 142 E C 2.380 178.973 176.600 -0.011 0.000 1.015 142 E CA 1.961 58.354 56.400 -0.011 0.000 0.824 142 E CB -0.336 29.342 29.700 -0.038 0.000 0.762 142 E HN 0.579 nan 8.360 nan 0.000 0.454 143 R N -0.319 120.163 120.500 -0.029 0.000 2.226 143 R HA -0.183 4.157 4.340 -0.000 0.000 0.246 143 R C 2.318 178.610 176.300 -0.014 0.000 1.161 143 R CA 1.318 57.404 56.100 -0.024 0.000 0.997 143 R CB -0.313 29.967 30.300 -0.034 0.000 0.870 143 R HN 0.396 nan 8.270 nan 0.000 0.465 144 M N 0.485 120.082 119.600 -0.005 0.000 2.108 144 M HA -0.087 4.393 4.480 -0.000 0.000 0.261 144 M C 1.503 177.807 176.300 0.006 0.000 1.066 144 M CA 1.184 56.487 55.300 0.006 0.000 1.107 144 M CB -0.907 31.706 32.600 0.023 0.000 1.356 144 M HN 0.094 nan 8.290 nan 0.000 0.406 145 A N -0.078 122.749 122.820 0.011 0.000 2.250 145 A HA 0.286 4.606 4.320 -0.000 0.000 0.283 145 A C 1.024 178.607 177.584 -0.001 0.000 1.206 145 A CA -0.214 51.831 52.037 0.013 0.000 0.840 145 A CB 0.334 19.348 19.000 0.023 0.000 1.220 145 A HN 0.539 nan 8.150 nan 0.000 0.505 146 E N -3.242 116.958 120.200 -0.001 0.000 3.680 146 E HA -0.329 4.021 4.350 -0.000 0.000 0.309 146 E C 0.878 177.463 176.600 -0.024 0.000 0.793 146 E CA 1.701 58.095 56.400 -0.010 0.000 1.083 146 E CB -2.041 27.653 29.700 -0.009 0.000 1.548 146 E HN 1.024 nan 8.360 nan 0.000 0.456 147 A N -0.105 122.698 122.820 -0.028 0.000 1.995 147 A HA 0.191 4.511 4.320 -0.000 0.000 0.200 147 A C 1.481 179.022 177.584 -0.071 0.000 1.566 147 A CA 0.603 52.613 52.037 -0.045 0.000 0.895 147 A CB 0.018 18.998 19.000 -0.035 0.000 1.046 147 A HN 0.106 nan 8.150 nan 0.000 0.523 148 N N 0.316 118.983 118.700 -0.056 0.000 2.370 148 N HA 0.057 4.797 4.740 -0.000 0.000 0.198 148 N C 1.234 176.695 175.510 -0.083 0.000 1.156 148 N CA 0.069 53.063 53.050 -0.094 0.000 0.839 148 N CB -0.186 38.296 38.487 -0.008 0.000 0.989 148 N HN 0.511 nan 8.380 nan 0.000 0.468 149 R N 0.941 121.408 120.500 -0.055 0.000 2.388 149 R HA -0.116 4.224 4.340 -0.000 0.000 0.233 149 R C 1.205 177.474 176.300 -0.051 0.000 1.156 149 R CA 1.001 57.086 56.100 -0.025 0.000 1.036 149 R CB -0.129 30.155 30.300 -0.026 0.000 0.847 149 R HN 0.218 nan 8.270 nan 0.000 0.483 150 A N -0.566 122.156 122.820 -0.163 0.000 2.209 150 A HA -0.083 4.237 4.320 -0.000 0.000 0.212 150 A C 0.865 178.328 177.584 -0.202 0.000 1.158 150 A CA 0.640 52.513 52.037 -0.274 0.000 0.742 150 A CB -0.192 18.527 19.000 -0.467 0.000 0.790 150 A HN 0.598 nan 8.150 nan 0.000 0.472 151 Y N -2.560 117.738 120.300 -0.003 0.000 2.563 151 Y HA 0.298 4.848 4.550 -0.000 0.000 0.250 151 Y C 1.983 177.856 175.900 -0.045 0.000 1.126 151 Y CA -0.028 58.068 58.100 -0.006 0.000 1.231 151 Y CB 0.590 38.964 38.460 -0.144 0.000 1.288 151 Y HN 0.268 nan 8.280 nan 0.000 0.537 152 A N 0.391 123.335 122.820 0.208 0.000 2.263 152 A HA -0.139 4.181 4.320 -0.000 0.000 0.205 152 A C 1.557 179.237 177.584 0.159 0.000 1.226 152 A CA 0.891 53.015 52.037 0.146 0.000 0.810 152 A CB -0.959 18.108 19.000 0.112 0.000 0.784 152 A HN 0.586 nan 8.150 nan 0.000 0.486 153 H N -2.788 116.289 119.070 0.013 0.000 2.529 153 H HA -0.029 4.527 4.556 -0.000 0.000 0.277 153 H C 1.100 176.547 175.328 0.199 0.000 0.999 153 H CA 0.976 57.060 56.048 0.059 0.000 1.256 153 H CB -0.719 29.049 29.762 0.011 0.000 1.402 153 H HN 0.737 nan 8.280 nan 0.000 0.566 154 Y N 0.759 120.858 120.300 -0.335 0.000 2.546 154 Y HA 0.004 4.554 4.550 -0.000 0.000 0.287 154 Y C 2.115 178.046 175.900 0.052 0.000 1.158 154 Y CA -0.316 57.674 58.100 -0.183 0.000 1.307 154 Y CB 0.166 38.523 38.460 -0.172 0.000 1.036 154 Y HN 0.011 nan 8.280 nan 0.000 0.532 155 R N 0.621 121.255 120.500 0.223 0.000 2.501 155 R HA -0.387 3.953 4.340 -0.000 0.000 0.153 155 R C 0.388 176.895 176.300 0.345 0.000 0.713 155 R CA 2.543 58.777 56.100 0.223 0.000 0.216 155 R CB -1.261 29.140 30.300 0.168 0.000 0.600 155 R HN 0.636 nan 8.270 nan 0.000 0.230 156 W N 0.000 121.333 121.300 0.055 0.000 2.388 156 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 156 W CA 0.000 57.366 57.345 0.034 0.000 1.226 156 W CB 0.000 29.480 29.460 0.034 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535