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 3cbg_1_A DATA FIRST_RESID 3 DATA SEQUENCE KGITGFDPSL YSYLQSISAD DSFYLAQLRR ETAHLPGAPM QISPEQAQFL DATA SEQUENCE GLLISLTGAK QVLEIGVFRG YSALAMALQL PPDGQIIACD QDPNATAIAK DATA SEQUENCE KYWQKAGVAE KISLRLGPAL ATLEQLTQGK PLPEFDLIFI DADKRNYPRY DATA SEQUENCE YEIGLNLLRR GGLMVIDNVL WHGKVTEVDP QEAQTQVLQQ FNRDLAQDER DATA SEQUENCE VRISVIPLGD GMTLALKK 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.484 176.600 -0.194 0.000 0.988 3 K CA 0.000 56.245 56.287 -0.070 0.000 0.838 3 K CB 0.000 32.466 32.500 -0.056 0.000 1.064 4 G N 2.180 110.793 108.800 -0.312 0.000 2.611 4 G HA2 -0.295 3.666 3.960 0.003 0.000 0.301 4 G HA3 -0.295 3.666 3.960 0.003 0.000 0.301 4 G C -0.364 174.055 174.900 -0.801 0.000 1.233 4 G CA 0.551 45.000 45.100 -1.086 0.000 0.993 4 G HN 0.271 nan 8.290 nan 0.000 0.553 5 I N 0.485 120.658 120.570 -0.662 0.000 2.500 5 I HA 0.283 4.455 4.170 0.003 0.000 0.286 5 I C 0.196 176.239 176.117 -0.123 0.000 1.063 5 I CA -0.616 60.508 61.300 -0.293 0.000 1.062 5 I CB 2.188 40.034 38.000 -0.257 0.000 1.223 5 I HN 0.486 nan 8.210 nan 0.000 0.435 6 T N 4.843 119.330 114.554 -0.111 0.000 2.822 6 T HA 0.144 4.496 4.350 0.003 0.000 0.288 6 T C 1.164 175.872 174.700 0.013 0.000 0.991 6 T CA 1.456 63.513 62.100 -0.072 0.000 1.176 6 T CB 0.357 69.161 68.868 -0.106 0.000 0.951 6 T HN 1.113 nan 8.240 nan 0.000 0.526 7 G N 2.809 111.625 108.800 0.028 0.000 2.162 7 G HA2 -0.251 3.711 3.960 0.003 0.000 0.260 7 G HA3 -0.251 3.711 3.960 0.003 0.000 0.260 7 G C -0.038 174.939 174.900 0.128 0.000 0.976 7 G CA -0.211 44.926 45.100 0.061 0.000 0.655 7 G HN 0.656 nan 8.290 nan 0.000 0.533 8 F N 1.459 121.387 119.950 -0.037 0.000 2.397 8 F HA 0.586 5.114 4.527 0.003 0.000 0.331 8 F C 0.567 176.379 175.800 0.019 0.000 1.090 8 F CA -1.307 56.691 58.000 -0.002 0.000 1.065 8 F CB 1.304 40.306 39.000 0.004 0.000 1.184 8 F HN 0.096 nan 8.300 nan 0.000 0.499 9 D N 5.817 125.867 120.400 -0.582 0.000 2.487 9 D HA 0.083 4.724 4.640 0.003 0.000 0.243 9 D C -1.922 174.322 176.300 -0.094 0.000 1.154 9 D CA -0.911 52.883 54.000 -0.343 0.000 0.876 9 D CB 1.267 41.802 40.800 -0.442 0.000 1.161 9 D HN 0.231 nan 8.370 nan 0.000 0.478 10 P HA -0.148 nan 4.420 nan 0.000 0.216 10 P C 1.228 178.621 177.300 0.154 0.000 1.150 10 P CA 0.827 64.006 63.100 0.133 0.000 0.837 10 P CB 0.131 31.874 31.700 0.072 0.000 0.786 11 S N -1.235 114.502 115.700 0.061 0.000 2.387 11 S HA -0.092 4.380 4.470 0.003 0.000 0.226 11 S C 1.744 176.396 174.600 0.087 0.000 1.026 11 S CA 0.697 58.930 58.200 0.054 0.000 0.972 11 S CB -0.872 62.331 63.200 0.004 0.000 0.814 11 S HN -0.070 nan 8.310 nan 0.000 0.477 12 L N 0.582 121.833 121.223 0.046 0.000 2.240 12 L HA 0.198 4.540 4.340 0.003 0.000 0.211 12 L C 1.934 179.052 176.870 0.414 0.000 1.106 12 L CA 1.439 56.358 54.840 0.131 0.000 0.793 12 L CB -1.001 40.974 42.059 -0.141 0.000 0.927 12 L HN 0.536 nan 8.230 nan 0.000 0.446 13 Y N -0.693 119.812 120.300 0.342 0.000 2.242 13 Y HA -0.159 4.392 4.550 0.002 0.000 0.291 13 Y C 2.482 178.508 175.900 0.210 0.000 1.137 13 Y CA 1.543 59.891 58.100 0.414 0.000 1.181 13 Y CB -0.384 38.299 38.460 0.372 0.000 0.989 13 Y HN 0.175 nan 8.280 nan 0.000 0.527 14 S N -0.359 115.332 115.700 -0.015 0.000 2.368 14 S HA -0.221 4.250 4.470 0.003 0.000 0.225 14 S C 1.718 176.274 174.600 -0.075 0.000 1.030 14 S CA 1.436 59.567 58.200 -0.114 0.000 0.999 14 S CB -0.850 62.367 63.200 0.028 0.000 0.844 14 S HN 0.695 nan 8.310 nan 0.000 0.459 15 Y N 2.252 122.519 120.300 -0.055 0.000 2.114 15 Y HA -0.055 4.496 4.550 0.003 0.000 0.284 15 Y C 2.119 177.990 175.900 -0.048 0.000 1.143 15 Y CA 1.260 59.341 58.100 -0.031 0.000 1.135 15 Y CB -0.718 37.749 38.460 0.012 0.000 0.980 15 Y HN 0.199 nan 8.280 nan 0.000 0.499 16 L N 0.186 121.345 121.223 -0.108 0.000 2.043 16 L HA -0.339 4.003 4.340 0.003 0.000 0.212 16 L C 2.329 179.017 176.870 -0.304 0.000 1.075 16 L CA 2.056 56.779 54.840 -0.194 0.000 0.752 16 L CB -0.466 41.590 42.059 -0.006 0.000 0.891 16 L HN 0.382 nan 8.230 nan 0.000 0.432 17 Q N -0.763 118.813 119.800 -0.373 0.000 2.084 17 Q HA -0.183 4.158 4.340 0.003 0.000 0.202 17 Q C 2.246 178.100 176.000 -0.244 0.000 0.978 17 Q CA 1.902 57.506 55.803 -0.332 0.000 0.844 17 Q CB -0.078 28.410 28.738 -0.416 0.000 0.898 17 Q HN 0.594 nan 8.270 nan 0.000 0.426 18 S N 1.356 116.895 115.700 -0.267 0.000 2.387 18 S HA -0.156 4.316 4.470 0.003 0.000 0.230 18 S C 1.865 176.316 174.600 -0.249 0.000 1.035 18 S CA 1.396 59.463 58.200 -0.222 0.000 1.014 18 S CB -0.350 62.727 63.200 -0.205 0.000 0.836 18 S HN 0.534 nan 8.310 nan 0.000 0.466 19 I N -1.270 119.077 120.570 -0.372 0.000 3.904 19 I HA 0.340 4.511 4.170 0.003 0.000 0.333 19 I C 0.056 176.064 176.117 -0.181 0.000 1.361 19 I CA -0.342 60.784 61.300 -0.290 0.000 1.116 19 I CB 0.204 37.955 38.000 -0.416 0.000 1.028 19 I HN -0.068 nan 8.210 nan 0.000 0.398 20 S N 1.355 116.961 115.700 -0.158 0.000 2.722 20 S HA 0.790 5.262 4.470 0.003 0.000 0.292 20 S C 0.201 174.766 174.600 -0.059 0.000 1.135 20 S CA -0.527 57.615 58.200 -0.097 0.000 1.003 20 S CB 1.734 64.878 63.200 -0.094 0.000 1.067 20 S HN 0.439 nan 8.310 nan 0.000 0.546 21 A N 1.599 124.402 122.820 -0.028 0.000 2.331 21 A HA 0.456 4.778 4.320 0.003 0.000 0.283 21 A C -0.194 177.394 177.584 0.007 0.000 1.142 21 A CA -0.638 51.394 52.037 -0.008 0.000 0.812 21 A CB 0.012 19.015 19.000 0.004 0.000 1.074 21 A HN 0.730 nan 8.150 nan 0.000 0.497 22 D N 1.337 121.744 120.400 0.011 0.000 2.368 22 D HA 0.124 4.766 4.640 0.003 0.000 0.240 22 D C -0.276 176.049 176.300 0.042 0.000 1.169 22 D CA 0.297 54.312 54.000 0.025 0.000 0.906 22 D CB 0.593 41.407 40.800 0.024 0.000 1.187 22 D HN 0.471 nan 8.370 nan 0.000 0.435 23 D N -0.096 120.339 120.400 0.060 0.000 2.372 23 D HA 0.067 4.708 4.640 0.003 0.000 0.243 23 D C 0.620 176.960 176.300 0.066 0.000 1.121 23 D CA -0.060 53.983 54.000 0.071 0.000 0.898 23 D CB 0.784 41.655 40.800 0.119 0.000 1.202 23 D HN 0.244 nan 8.370 nan 0.000 0.428 24 S N 0.961 116.706 115.700 0.075 0.000 2.598 24 S HA -0.037 4.435 4.470 0.003 0.000 0.256 24 S C 1.292 175.961 174.600 0.115 0.000 1.350 24 S CA -0.632 57.632 58.200 0.106 0.000 0.984 24 S CB 0.320 63.596 63.200 0.127 0.000 0.930 24 S HN 0.460 nan 8.310 nan 0.000 0.577 25 F N 1.226 121.150 119.950 -0.043 0.000 2.027 25 F HA -0.194 4.335 4.527 0.002 0.000 0.297 25 F C 2.101 177.805 175.800 -0.160 0.000 1.129 25 F CA 1.727 59.622 58.000 -0.175 0.000 1.195 25 F CB -0.960 37.805 39.000 -0.393 0.000 0.960 25 F HN 0.671 nan 8.300 nan 0.000 0.485 26 Y N -0.351 120.025 120.300 0.125 0.000 2.352 26 Y HA -0.173 4.379 4.550 0.003 0.000 0.292 26 Y C 2.447 178.384 175.900 0.062 0.000 1.136 26 Y CA 0.992 59.138 58.100 0.076 0.000 1.227 26 Y CB -0.545 38.049 38.460 0.224 0.000 0.991 26 Y HN 0.145 nan 8.280 nan 0.000 0.545 27 L N -0.900 120.435 121.223 0.187 0.000 2.044 27 L HA -0.191 4.151 4.340 0.003 0.000 0.205 27 L C 2.652 179.640 176.870 0.197 0.000 1.075 27 L CA 1.055 55.999 54.840 0.172 0.000 0.747 27 L CB -0.604 41.501 42.059 0.077 0.000 0.903 27 L HN 0.264 nan 8.230 nan 0.000 0.435 28 A N -0.788 122.071 122.820 0.065 0.000 1.902 28 A HA -0.281 4.041 4.320 0.003 0.000 0.217 28 A C 2.195 179.727 177.584 -0.087 0.000 1.181 28 A CA 1.767 53.805 52.037 0.001 0.000 0.623 28 A CB -0.555 18.412 19.000 -0.055 0.000 0.818 28 A HN 0.502 nan 8.150 nan 0.000 0.443 29 Q N -0.528 119.152 119.800 -0.200 0.000 2.050 29 Q HA -0.153 4.188 4.340 0.003 0.000 0.202 29 Q C 2.087 178.055 176.000 -0.054 0.000 0.980 29 Q CA 1.606 57.294 55.803 -0.191 0.000 0.840 29 Q CB -0.232 28.308 28.738 -0.330 0.000 0.898 29 Q HN 0.697 nan 8.270 nan 0.000 0.424 30 L N 0.522 121.689 121.223 -0.094 0.000 1.989 30 L HA -0.239 4.103 4.340 0.003 0.000 0.211 30 L C 2.696 179.369 176.870 -0.329 0.000 1.071 30 L CA 1.947 56.473 54.840 -0.524 0.000 0.749 30 L CB -0.289 41.500 42.059 -0.451 0.000 0.890 30 L HN 0.183 nan 8.230 nan 0.000 0.431 31 R N 0.125 120.529 120.500 -0.160 0.000 2.096 31 R HA -0.227 4.114 4.340 0.003 0.000 0.235 31 R C 2.459 178.675 176.300 -0.140 0.000 1.127 31 R CA 2.005 57.966 56.100 -0.232 0.000 0.968 31 R CB -0.479 29.651 30.300 -0.283 0.000 0.861 31 R HN 0.396 nan 8.270 nan 0.000 0.440 32 R N 0.324 120.770 120.500 -0.090 0.000 2.062 32 R HA -0.062 4.279 4.340 0.003 0.000 0.229 32 R C 1.691 177.983 176.300 -0.013 0.000 1.128 32 R CA 1.828 57.898 56.100 -0.050 0.000 0.960 32 R CB -0.130 30.137 30.300 -0.053 0.000 0.855 32 R HN 0.388 nan 8.270 nan 0.000 0.432 33 E N -0.404 119.797 120.200 0.002 0.000 2.274 33 E HA -0.099 4.252 4.350 0.003 0.000 0.194 33 E C 1.230 177.927 176.600 0.162 0.000 0.996 33 E CA 1.540 57.982 56.400 0.070 0.000 0.840 33 E CB 0.215 30.009 29.700 0.157 0.000 0.772 33 E HN 0.519 nan 8.360 nan 0.000 0.491 34 T N -2.677 111.922 114.554 0.075 0.000 3.092 34 T HA 0.406 4.758 4.350 0.003 0.000 0.258 34 T C 1.729 176.452 174.700 0.039 0.000 1.031 34 T CA 0.258 62.394 62.100 0.060 0.000 0.925 34 T CB 0.604 69.387 68.868 -0.142 0.000 1.036 34 T HN 0.081 nan 8.240 nan 0.000 0.544 35 A N 2.497 125.370 122.820 0.088 0.000 2.024 35 A HA -0.161 4.160 4.320 0.003 0.000 0.220 35 A C 1.998 179.633 177.584 0.084 0.000 1.164 35 A CA 1.878 53.944 52.037 0.048 0.000 0.643 35 A CB -1.082 17.938 19.000 0.033 0.000 0.806 35 A HN 0.991 nan 8.150 nan 0.000 0.451 36 H N -2.486 116.575 119.070 -0.014 0.000 2.436 36 H HA 0.251 4.809 4.556 0.002 0.000 0.294 36 H C 0.435 175.767 175.328 0.007 0.000 1.048 36 H CA -0.014 56.032 56.048 -0.003 0.000 1.353 36 H CB -0.324 29.436 29.762 -0.003 0.000 1.414 36 H HN 0.240 nan 8.280 nan 0.000 0.536 37 L N 3.465 124.310 121.223 -0.629 0.000 2.483 37 L HA 0.120 4.462 4.340 0.003 0.000 0.276 37 L C -1.726 175.075 176.870 -0.115 0.000 1.213 37 L CA -2.308 52.288 54.840 -0.408 0.000 0.843 37 L CB -0.059 41.758 42.059 -0.404 0.000 1.107 37 L HN 0.314 nan 8.230 nan 0.000 0.487 38 P HA 0.176 nan 4.420 nan 0.000 0.272 38 P C 0.627 178.000 177.300 0.122 0.000 1.223 38 P CA 0.474 63.587 63.100 0.023 0.000 0.784 38 P CB 1.011 32.720 31.700 0.016 0.000 0.923 39 G N 1.589 110.438 108.800 0.082 0.000 2.241 39 G HA2 -0.342 3.620 3.960 0.003 0.000 0.244 39 G HA3 -0.342 3.620 3.960 0.003 0.000 0.244 39 G C 1.203 176.141 174.900 0.064 0.000 0.998 39 G CA 0.703 45.829 45.100 0.044 0.000 0.621 39 G HN 0.705 nan 8.290 nan 0.000 0.519 40 A N 1.292 124.224 122.820 0.187 0.000 1.997 40 A HA 0.094 4.416 4.320 0.003 0.000 0.221 40 A C 0.578 178.190 177.584 0.047 0.000 1.172 40 A CA 2.641 54.774 52.037 0.160 0.000 0.645 40 A CB -1.195 17.838 19.000 0.055 0.000 0.813 40 A HN 0.492 nan 8.150 nan 0.000 0.454 41 P HA -0.073 nan 4.420 nan 0.000 0.226 41 P C 1.442 178.727 177.300 -0.024 0.000 1.153 41 P CA 0.902 63.993 63.100 -0.015 0.000 0.777 41 P CB -0.098 31.590 31.700 -0.019 0.000 0.794 42 M N -1.547 118.000 119.600 -0.087 0.000 2.394 42 M HA -0.071 4.410 4.480 0.003 0.000 0.264 42 M C 0.855 177.132 176.300 -0.038 0.000 1.073 42 M CA 1.100 56.332 55.300 -0.113 0.000 1.111 42 M CB -0.435 31.960 32.600 -0.342 0.000 1.401 42 M HN 0.056 nan 8.290 nan 0.000 0.448 43 Q N 1.794 121.599 119.800 0.009 0.000 2.395 43 Q HA 0.194 4.536 4.340 0.003 0.000 0.271 43 Q C 0.063 176.151 176.000 0.147 0.000 1.026 43 Q CA -0.211 55.671 55.803 0.132 0.000 0.900 43 Q CB 0.647 29.447 28.738 0.104 0.000 1.266 43 Q HN 0.418 nan 8.270 nan 0.000 0.430 44 I N -1.084 119.647 120.570 0.267 0.000 2.892 44 I HA 0.072 4.243 4.170 0.003 0.000 0.287 44 I C 0.531 176.790 176.117 0.238 0.000 1.205 44 I CA -0.595 60.863 61.300 0.262 0.000 1.409 44 I CB 0.498 38.685 38.000 0.312 0.000 1.367 44 I HN 0.547 nan 8.210 nan 0.000 0.597 45 S N 3.402 119.207 115.700 0.175 0.000 2.608 45 S HA 0.296 4.768 4.470 0.003 0.000 0.261 45 S C -1.741 173.006 174.600 0.244 0.000 1.314 45 S CA -0.877 57.417 58.200 0.156 0.000 0.992 45 S CB 0.768 64.037 63.200 0.114 0.000 0.935 45 S HN 0.616 nan 8.310 nan 0.000 0.564 46 P HA -0.027 nan 4.420 nan 0.000 0.218 46 P C 0.983 178.384 177.300 0.169 0.000 1.149 46 P CA 1.077 64.330 63.100 0.255 0.000 0.817 46 P CB 0.001 31.810 31.700 0.182 0.000 0.785 47 E N -0.430 119.856 120.200 0.144 0.000 2.072 47 E HA -0.179 4.173 4.350 0.003 0.000 0.191 47 E C 2.120 178.789 176.600 0.116 0.000 0.985 47 E CA 1.190 57.651 56.400 0.101 0.000 0.801 47 E CB -0.741 29.011 29.700 0.087 0.000 0.750 47 E HN 0.395 nan 8.360 nan 0.000 0.452 48 Q N -0.135 119.745 119.800 0.134 0.000 2.119 48 Q HA -0.029 4.313 4.340 0.003 0.000 0.201 48 Q C 2.230 178.286 176.000 0.094 0.000 0.972 48 Q CA 1.188 57.082 55.803 0.150 0.000 0.847 48 Q CB -0.165 28.659 28.738 0.143 0.000 0.903 48 Q HN 0.295 nan 8.270 nan 0.000 0.433 49 A N 1.026 123.888 122.820 0.070 0.000 1.902 49 A HA -0.279 4.042 4.320 0.003 0.000 0.217 49 A C 2.069 179.621 177.584 -0.054 0.000 1.181 49 A CA 1.758 53.756 52.037 -0.065 0.000 0.623 49 A CB -0.519 18.379 19.000 -0.171 0.000 0.818 49 A HN 0.272 nan 8.150 nan 0.000 0.443 50 Q N -0.883 118.932 119.800 0.026 0.000 2.084 50 Q HA -0.137 4.205 4.340 0.003 0.000 0.202 50 Q C 1.764 177.811 176.000 0.077 0.000 0.978 50 Q CA 2.128 57.954 55.803 0.037 0.000 0.844 50 Q CB -0.561 28.212 28.738 0.059 0.000 0.898 50 Q HN 0.670 nan 8.270 nan 0.000 0.426 51 F N -0.724 119.192 119.950 -0.057 0.000 2.134 51 F HA -0.186 4.343 4.527 0.003 0.000 0.299 51 F C 1.552 177.300 175.800 -0.087 0.000 1.097 51 F CA 0.543 58.507 58.000 -0.060 0.000 1.264 51 F CB 0.007 38.977 39.000 -0.050 0.000 1.001 51 F HN 0.216 nan 8.300 nan 0.000 0.479 52 L N 0.747 121.847 121.223 -0.205 0.000 2.046 52 L HA -0.089 4.252 4.340 0.003 0.000 0.208 52 L C 2.660 179.360 176.870 -0.284 0.000 1.077 52 L CA 2.135 56.763 54.840 -0.354 0.000 0.747 52 L CB -1.494 40.355 42.059 -0.349 0.000 0.896 52 L HN 0.227 nan 8.230 nan 0.000 0.432 53 G N -1.445 107.243 108.800 -0.187 0.000 2.422 53 G HA2 -0.230 3.731 3.960 0.003 0.000 0.218 53 G HA3 -0.230 3.731 3.960 0.003 0.000 0.218 53 G C 1.585 176.408 174.900 -0.127 0.000 1.140 53 G CA 0.656 45.670 45.100 -0.142 0.000 0.775 53 G HN 0.316 nan 8.290 nan 0.000 0.545 54 L N 0.272 121.420 121.223 -0.125 0.000 2.141 54 L HA 0.191 4.533 4.340 0.003 0.000 0.209 54 L C 2.680 179.456 176.870 -0.157 0.000 1.094 54 L CA 1.082 55.865 54.840 -0.094 0.000 0.763 54 L CB -0.221 41.831 42.059 -0.012 0.000 0.908 54 L HN 0.177 nan 8.230 nan 0.000 0.437 55 L N -1.593 119.456 121.223 -0.289 0.000 2.109 55 L HA -0.181 4.160 4.340 0.003 0.000 0.207 55 L C 2.350 179.112 176.870 -0.179 0.000 1.086 55 L CA 0.464 55.130 54.840 -0.291 0.000 0.760 55 L CB -0.500 41.286 42.059 -0.455 0.000 0.910 55 L HN 0.193 nan 8.230 nan 0.000 0.437 56 I N -0.319 120.152 120.570 -0.166 0.000 2.163 56 I HA -0.258 3.913 4.170 0.003 0.000 0.243 56 I C 2.619 178.687 176.117 -0.083 0.000 1.085 56 I CA 1.407 62.638 61.300 -0.115 0.000 1.347 56 I CB -1.029 36.904 38.000 -0.111 0.000 1.044 56 I HN 0.198 nan 8.210 nan 0.000 0.408 57 S N 0.948 116.601 115.700 -0.078 0.000 2.335 57 S HA -0.111 4.361 4.470 0.003 0.000 0.216 57 S C 1.967 176.540 174.600 -0.045 0.000 1.032 57 S CA 0.952 59.120 58.200 -0.053 0.000 1.000 57 S CB -0.402 62.772 63.200 -0.044 0.000 0.928 57 S HN 0.204 nan 8.310 nan 0.000 0.434 58 L N 1.348 122.541 121.223 -0.050 0.000 2.081 58 L HA -0.108 4.234 4.340 0.003 0.000 0.212 58 L C 2.544 179.393 176.870 -0.035 0.000 1.080 58 L CA 1.707 56.525 54.840 -0.036 0.000 0.754 58 L CB -1.430 40.607 42.059 -0.037 0.000 0.893 58 L HN 0.290 nan 8.230 nan 0.000 0.433 59 T N -1.626 112.898 114.554 -0.049 0.000 3.043 59 T HA 0.150 4.502 4.350 0.003 0.000 0.263 59 T C 1.400 176.082 174.700 -0.030 0.000 1.094 59 T CA 0.953 63.029 62.100 -0.039 0.000 1.127 59 T CB -0.136 68.701 68.868 -0.052 0.000 0.905 59 T HN 0.599 nan 8.240 nan 0.000 0.490 60 G N 1.156 109.936 108.800 -0.033 0.000 2.159 60 G HA2 -0.150 3.811 3.960 0.003 0.000 0.256 60 G HA3 -0.150 3.811 3.960 0.003 0.000 0.256 60 G C 0.296 175.180 174.900 -0.027 0.000 0.977 60 G CA 0.154 45.238 45.100 -0.027 0.000 0.652 60 G HN 0.917 nan 8.290 nan 0.000 0.531 61 A N -0.430 122.372 122.820 -0.030 0.000 2.587 61 A HA 0.513 4.835 4.320 0.003 0.000 0.235 61 A C 1.236 178.807 177.584 -0.021 0.000 1.044 61 A CA 1.598 53.623 52.037 -0.022 0.000 0.754 61 A CB 0.206 19.190 19.000 -0.026 0.000 0.968 61 A HN 0.565 nan 8.150 nan 0.000 0.509 62 K N 0.098 120.492 120.400 -0.010 0.000 2.493 62 K HA 0.082 4.404 4.320 0.003 0.000 0.201 62 K C -0.352 176.252 176.600 0.006 0.000 1.355 62 K CA 0.054 56.333 56.287 -0.014 0.000 0.953 62 K CB 0.302 32.789 32.500 -0.022 0.000 1.316 62 K HN 0.708 nan 8.250 nan 0.000 0.522 63 Q N 2.046 121.867 119.800 0.033 0.000 2.400 63 Q HA 0.332 4.673 4.340 0.003 0.000 0.255 63 Q C -0.717 175.443 176.000 0.265 0.000 1.008 63 Q CA -0.193 55.677 55.803 0.112 0.000 0.841 63 Q CB 1.785 30.517 28.738 -0.009 0.000 1.220 63 Q HN -0.077 nan 8.270 nan 0.000 0.474 64 V N 3.247 123.299 119.914 0.229 0.000 2.581 64 V HA 0.493 4.615 4.120 0.003 0.000 0.303 64 V C -0.587 175.467 176.094 -0.068 0.000 1.041 64 V CA -0.971 61.386 62.300 0.095 0.000 0.907 64 V CB 2.111 33.926 31.823 -0.013 0.000 0.994 64 V HN 0.581 nan 8.190 nan 0.000 0.442 65 L N 3.818 124.816 121.223 -0.374 0.000 2.372 65 L HA 0.606 4.947 4.340 0.003 0.000 0.273 65 L C -0.411 176.268 176.870 -0.318 0.000 0.989 65 L CA -0.016 54.431 54.840 -0.655 0.000 0.841 65 L CB 1.482 42.691 42.059 -1.417 0.000 1.225 65 L HN 0.837 nan 8.230 nan 0.000 0.414 66 E N 5.181 125.261 120.200 -0.201 0.000 2.166 66 E HA 0.553 4.905 4.350 0.003 0.000 0.275 66 E C -1.345 175.148 176.600 -0.177 0.000 0.941 66 E CA -0.574 55.767 56.400 -0.099 0.000 0.784 66 E CB 1.239 30.959 29.700 0.032 0.000 1.115 66 E HN 0.701 nan 8.360 nan 0.000 0.399 67 I N 4.121 124.528 120.570 -0.273 0.000 2.420 67 I HA 0.462 4.633 4.170 0.003 0.000 0.282 67 I C -0.131 175.782 176.117 -0.340 0.000 1.019 67 I CA -0.469 60.612 61.300 -0.366 0.000 1.130 67 I CB 1.764 39.409 38.000 -0.591 0.000 1.262 67 I HN 0.808 nan 8.210 nan 0.000 0.454 68 G N 4.068 112.756 108.800 -0.187 0.000 2.698 68 G HA2 -0.086 3.876 3.960 0.003 0.000 0.360 68 G HA3 -0.086 3.876 3.960 0.003 0.000 0.360 68 G C -0.196 174.724 174.900 0.035 0.000 1.005 68 G CA -0.504 44.537 45.100 -0.098 0.000 1.293 68 G HN 0.394 nan 8.290 nan 0.000 0.590 69 V N 2.924 122.916 119.914 0.129 0.000 2.436 69 V HA 0.412 4.533 4.120 0.003 0.000 0.240 69 V C 1.807 178.108 176.094 0.345 0.000 1.040 69 V CA 2.047 64.498 62.300 0.251 0.000 1.052 69 V CB -0.862 31.125 31.823 0.275 0.000 0.707 69 V HN 1.646 nan 8.190 nan 0.000 0.469 70 F N 0.571 120.566 119.950 0.076 0.000 2.183 70 F HA -0.397 4.132 4.527 0.003 0.000 0.318 70 F C 1.513 177.317 175.800 0.007 0.000 0.958 70 F CA 1.977 60.002 58.000 0.042 0.000 0.912 70 F CB -0.888 38.145 39.000 0.055 0.000 4.135 70 F HN 0.102 nan 8.300 nan 0.000 0.137 71 R N 1.197 121.413 120.500 -0.473 0.000 2.335 71 R HA 0.398 4.740 4.340 0.003 0.000 0.223 71 R C 1.253 177.406 176.300 -0.244 0.000 0.940 71 R CA 0.749 56.557 56.100 -0.487 0.000 1.086 71 R CB -0.586 29.310 30.300 -0.673 0.000 1.073 71 R HN 1.114 nan 8.270 nan 0.000 0.504 72 G N 0.508 109.321 108.800 0.022 0.000 2.159 72 G HA2 -0.401 3.560 3.960 0.003 0.000 0.256 72 G HA3 -0.401 3.560 3.960 0.003 0.000 0.256 72 G C 0.455 175.636 174.900 0.468 0.000 0.977 72 G CA 0.397 45.684 45.100 0.312 0.000 0.652 72 G HN 0.528 nan 8.290 nan 0.000 0.531 73 Y N 2.385 122.791 120.300 0.177 0.000 2.070 73 Y HA -0.188 4.363 4.550 0.002 0.000 0.280 73 Y C 3.018 179.027 175.900 0.182 0.000 1.148 73 Y CA 3.250 61.439 58.100 0.147 0.000 1.125 73 Y CB -0.246 38.273 38.460 0.099 0.000 0.975 73 Y HN 0.574 nan 8.280 nan 0.000 0.492 74 S N 0.315 116.153 115.700 0.229 0.000 2.368 74 S HA -0.206 4.266 4.470 0.003 0.000 0.225 74 S C 2.168 176.784 174.600 0.027 0.000 1.030 74 S CA 0.906 59.150 58.200 0.073 0.000 0.999 74 S CB -1.102 62.272 63.200 0.291 0.000 0.844 74 S HN 0.545 nan 8.310 nan 0.000 0.459 75 A N 1.773 124.690 122.820 0.162 0.000 1.933 75 A HA 0.091 4.413 4.320 0.003 0.000 0.218 75 A C 2.222 179.751 177.584 -0.091 0.000 1.175 75 A CA 1.509 53.561 52.037 0.024 0.000 0.628 75 A CB -0.831 18.205 19.000 0.061 0.000 0.814 75 A HN 0.502 nan 8.150 nan 0.000 0.444 76 L N -0.276 121.002 121.223 0.091 0.000 2.056 76 L HA -0.015 4.327 4.340 0.003 0.000 0.207 76 L C 2.647 179.480 176.870 -0.062 0.000 1.078 76 L CA 2.066 56.943 54.840 0.062 0.000 0.749 76 L CB -0.818 41.401 42.059 0.265 0.000 0.901 76 L HN 0.335 nan 8.230 nan 0.000 0.433 77 A N -0.525 122.201 122.820 -0.157 0.000 1.883 77 A HA -0.249 4.072 4.320 0.003 0.000 0.217 77 A C 2.266 179.761 177.584 -0.150 0.000 1.186 77 A CA 2.344 54.262 52.037 -0.198 0.000 0.624 77 A CB -0.549 18.263 19.000 -0.313 0.000 0.822 77 A HN 0.539 nan 8.150 nan 0.000 0.444 78 M N -0.765 118.738 119.600 -0.161 0.000 2.123 78 M HA -0.075 4.406 4.480 0.003 0.000 0.263 78 M C 2.572 178.794 176.300 -0.130 0.000 1.069 78 M CA 1.298 56.507 55.300 -0.153 0.000 1.133 78 M CB -0.481 32.021 32.600 -0.163 0.000 1.356 78 M HN 0.454 nan 8.290 nan 0.000 0.415 79 A N 0.729 123.459 122.820 -0.150 0.000 1.986 79 A HA -0.142 4.180 4.320 0.003 0.000 0.220 79 A C 2.049 179.576 177.584 -0.095 0.000 1.171 79 A CA 1.439 53.385 52.037 -0.152 0.000 0.640 79 A CB -1.056 17.803 19.000 -0.236 0.000 0.811 79 A HN 0.492 nan 8.150 nan 0.000 0.451 80 L N -0.871 120.312 121.223 -0.067 0.000 2.456 80 L HA -0.115 4.227 4.340 0.003 0.000 0.224 80 L C 1.918 178.770 176.870 -0.030 0.000 1.148 80 L CA 0.596 55.420 54.840 -0.026 0.000 0.825 80 L CB -0.192 41.871 42.059 0.007 0.000 0.937 80 L HN 0.395 nan 8.230 nan 0.000 0.450 81 Q N -0.630 119.139 119.800 -0.053 0.000 2.217 81 Q HA 0.292 4.634 4.340 0.003 0.000 0.217 81 Q C 0.529 176.498 176.000 -0.051 0.000 0.844 81 Q CA 0.034 55.808 55.803 -0.049 0.000 0.957 81 Q CB 0.851 29.552 28.738 -0.063 0.000 1.127 81 Q HN 0.412 nan 8.270 nan 0.000 0.503 82 L N 2.539 123.727 121.223 -0.058 0.000 2.467 82 L HA 0.127 4.469 4.340 0.003 0.000 0.270 82 L C -1.906 174.939 176.870 -0.041 0.000 1.205 82 L CA -1.402 53.406 54.840 -0.054 0.000 0.828 82 L CB -0.020 41.999 42.059 -0.066 0.000 1.101 82 L HN -0.112 nan 8.230 nan 0.000 0.479 83 P HA 0.086 nan 4.420 nan 0.000 0.273 83 P C -1.983 175.300 177.300 -0.028 0.000 1.250 83 P CA -1.061 62.022 63.100 -0.028 0.000 0.793 83 P CB -0.007 31.677 31.700 -0.026 0.000 1.011 84 P HA -0.185 nan 4.420 nan 0.000 0.219 84 P C 0.376 177.662 177.300 -0.025 0.000 1.146 84 P CA 1.651 64.737 63.100 -0.022 0.000 0.808 84 P CB -0.121 31.569 31.700 -0.017 0.000 0.779 85 D N -0.912 119.473 120.400 -0.025 0.000 2.368 85 D HA 0.113 4.754 4.640 0.003 0.000 0.218 85 D C 0.966 177.249 176.300 -0.029 0.000 1.112 85 D CA -0.362 53.622 54.000 -0.026 0.000 0.834 85 D CB -0.636 40.149 40.800 -0.024 0.000 0.953 85 D HN -0.039 nan 8.370 nan 0.000 0.505 86 G N 0.127 108.907 108.800 -0.033 0.000 2.491 86 G HA2 0.308 4.269 3.960 0.003 0.000 0.242 86 G HA3 0.308 4.269 3.960 0.003 0.000 0.242 86 G C -0.211 174.665 174.900 -0.040 0.000 1.266 86 G CA -0.206 44.872 45.100 -0.036 0.000 0.844 86 G HN 0.004 nan 8.290 nan 0.000 0.571 87 Q N 0.394 120.178 119.800 -0.028 0.000 2.331 87 Q HA 0.421 4.762 4.340 0.003 0.000 0.272 87 Q C -0.854 175.142 176.000 -0.007 0.000 1.062 87 Q CA -0.443 55.346 55.803 -0.023 0.000 0.806 87 Q CB 2.709 31.447 28.738 -0.001 0.000 1.312 87 Q HN 0.540 nan 8.270 nan 0.000 0.431 88 I N 3.329 123.865 120.570 -0.056 0.000 2.436 88 I HA 0.444 4.616 4.170 0.003 0.000 0.289 88 I C -0.185 175.896 176.117 -0.061 0.000 1.010 88 I CA -0.720 60.536 61.300 -0.073 0.000 1.098 88 I CB 1.818 39.707 38.000 -0.184 0.000 1.266 88 I HN 0.421 nan 8.210 nan 0.000 0.434 89 I N 5.772 126.332 120.570 -0.017 0.000 2.307 89 I HA 0.388 4.560 4.170 0.003 0.000 0.289 89 I C 0.365 176.437 176.117 -0.075 0.000 1.021 89 I CA -0.272 61.022 61.300 -0.009 0.000 1.224 89 I CB 1.345 39.392 38.000 0.079 0.000 1.376 89 I HN 0.604 nan 8.210 nan 0.000 0.470 90 A N 6.595 129.391 122.820 -0.040 0.000 2.260 90 A HA 0.542 4.864 4.320 0.003 0.000 0.314 90 A C -0.559 177.043 177.584 0.031 0.000 1.257 90 A CA -0.363 51.675 52.037 0.001 0.000 0.871 90 A CB 0.339 19.380 19.000 0.068 0.000 1.166 90 A HN 0.779 nan 8.150 nan 0.000 0.522 91 C N 2.530 121.820 119.300 -0.016 0.000 2.281 91 C HA 0.781 5.243 4.460 0.003 0.000 0.325 91 C C -0.187 174.798 174.990 -0.008 0.000 1.282 91 C CA -0.568 58.435 59.018 -0.024 0.000 1.640 91 C CB -0.079 27.605 27.740 -0.095 0.000 2.288 91 C HN 0.882 nan 8.230 nan 0.000 0.507 92 D N 1.177 121.595 120.400 0.031 0.000 2.803 92 D HA 0.112 4.753 4.640 0.003 0.000 0.218 92 D C -0.056 176.272 176.300 0.047 0.000 1.245 92 D CA -0.323 53.704 54.000 0.045 0.000 0.821 92 D CB 1.766 42.620 40.800 0.090 0.000 1.626 92 D HN 0.666 nan 8.370 nan 0.000 0.487 93 Q N 1.275 121.103 119.800 0.047 0.000 2.245 93 Q HA -0.046 4.296 4.340 0.003 0.000 0.201 93 Q C 0.005 176.034 176.000 0.049 0.000 0.955 93 Q CA 0.567 56.398 55.803 0.046 0.000 0.870 93 Q CB 0.334 29.100 28.738 0.046 0.000 0.945 93 Q HN 0.340 nan 8.270 nan 0.000 0.461 94 D N 0.522 120.959 120.400 0.063 0.000 2.325 94 D HA 0.040 4.682 4.640 0.003 0.000 0.251 94 D C -1.765 174.558 176.300 0.039 0.000 1.196 94 D CA -2.120 51.916 54.000 0.061 0.000 0.866 94 D CB 1.625 42.485 40.800 0.100 0.000 1.101 94 D HN 0.105 nan 8.370 nan 0.000 0.476 95 P HA -0.029 nan 4.420 nan 0.000 0.226 95 P C 0.508 177.799 177.300 -0.014 0.000 1.161 95 P CA 0.709 63.814 63.100 0.008 0.000 0.804 95 P CB 0.653 32.360 31.700 0.011 0.000 0.829 96 N N 0.647 119.339 118.700 -0.013 0.000 2.173 96 N HA -0.032 4.710 4.740 0.003 0.000 0.184 96 N C 2.116 177.580 175.510 -0.077 0.000 1.025 96 N CA 0.929 53.958 53.050 -0.035 0.000 0.852 96 N CB -0.481 37.994 38.487 -0.019 0.000 0.998 96 N HN 0.028 nan 8.380 nan 0.000 0.427 97 A N 0.442 123.213 122.820 -0.081 0.000 1.930 97 A HA -0.102 4.220 4.320 0.003 0.000 0.217 97 A C 2.283 179.737 177.584 -0.218 0.000 1.175 97 A CA 1.534 53.450 52.037 -0.203 0.000 0.627 97 A CB -0.921 17.972 19.000 -0.179 0.000 0.815 97 A HN 0.197 nan 8.150 nan 0.000 0.443 98 T N -0.477 114.004 114.554 -0.122 0.000 2.962 98 T HA 0.098 4.450 4.350 0.003 0.000 0.270 98 T C 1.927 176.511 174.700 -0.194 0.000 1.088 98 T CA 1.280 63.296 62.100 -0.140 0.000 1.127 98 T CB -0.321 68.532 68.868 -0.026 0.000 0.883 98 T HN 0.531 nan 8.240 nan 0.000 0.493 99 A N 0.633 123.372 122.820 -0.136 0.000 1.968 99 A HA 0.111 4.433 4.320 0.003 0.000 0.217 99 A C 2.115 179.606 177.584 -0.155 0.000 1.169 99 A CA 0.865 52.831 52.037 -0.119 0.000 0.638 99 A CB -0.443 18.513 19.000 -0.073 0.000 0.812 99 A HN 0.590 nan 8.150 nan 0.000 0.446 100 I N -0.521 119.947 120.570 -0.170 0.000 2.500 100 I HA -0.168 4.003 4.170 0.003 0.000 0.252 100 I C 2.899 178.908 176.117 -0.180 0.000 1.142 100 I CA 0.754 61.982 61.300 -0.119 0.000 1.451 100 I CB -0.308 37.620 38.000 -0.121 0.000 1.093 100 I HN 0.339 nan 8.210 nan 0.000 0.430 101 A N 1.096 123.657 122.820 -0.432 0.000 1.858 101 A HA -0.270 4.051 4.320 0.003 0.000 0.216 101 A C 2.388 179.242 177.584 -1.217 0.000 1.190 101 A CA 1.923 53.413 52.037 -0.911 0.000 0.617 101 A CB -0.557 17.776 19.000 -1.111 0.000 0.827 101 A HN 0.301 nan 8.150 nan 0.000 0.443 102 K N -0.059 119.869 120.400 -0.787 0.000 2.103 102 K HA -0.222 4.100 4.320 0.003 0.000 0.207 102 K C 2.199 178.700 176.600 -0.166 0.000 1.048 102 K CA 1.866 57.949 56.287 -0.340 0.000 0.930 102 K CB -0.177 32.255 32.500 -0.114 0.000 0.716 102 K HN 0.507 nan 8.250 nan 0.000 0.444 103 K N -0.338 119.952 120.400 -0.184 0.000 2.063 103 K HA -0.204 4.118 4.320 0.003 0.000 0.208 103 K C 1.696 178.164 176.600 -0.220 0.000 1.048 103 K CA 1.686 57.864 56.287 -0.182 0.000 0.928 103 K CB -0.164 32.201 32.500 -0.226 0.000 0.713 103 K HN 0.215 nan 8.250 nan 0.000 0.442 104 Y N -1.022 119.181 120.300 -0.161 0.000 2.420 104 Y HA -0.110 4.441 4.550 0.002 0.000 0.292 104 Y C 2.052 177.988 175.900 0.061 0.000 1.119 104 Y CA 0.541 58.607 58.100 -0.056 0.000 1.229 104 Y CB -0.038 38.384 38.460 -0.063 0.000 1.026 104 Y HN 0.161 nan 8.280 nan 0.000 0.554 105 W N 0.707 122.073 121.300 0.111 0.000 2.379 105 W HA -0.141 4.522 4.660 0.003 0.000 0.307 105 W C 2.141 178.638 176.519 -0.037 0.000 1.200 105 W CA 0.944 58.308 57.345 0.032 0.000 1.297 105 W CB -1.239 28.239 29.460 0.030 0.000 1.140 105 W HN 0.224 nan 8.180 nan 0.000 0.507 106 Q N 0.272 120.187 119.800 0.192 0.000 2.167 106 Q HA -0.173 4.169 4.340 0.003 0.000 0.202 106 Q C 2.110 178.095 176.000 -0.025 0.000 0.970 106 Q CA 1.351 57.194 55.803 0.066 0.000 0.855 106 Q CB -0.456 28.308 28.738 0.043 0.000 0.911 106 Q HN 0.268 nan 8.270 nan 0.000 0.438 107 K N 0.409 120.775 120.400 -0.057 0.000 2.211 107 K HA -0.066 4.255 4.320 0.003 0.000 0.203 107 K C 1.487 177.848 176.600 -0.400 0.000 1.050 107 K CA 1.050 57.257 56.287 -0.135 0.000 0.945 107 K CB 0.068 32.501 32.500 -0.111 0.000 0.732 107 K HN 0.158 nan 8.250 nan 0.000 0.451 108 A N -0.334 122.245 122.820 -0.401 0.000 2.303 108 A HA 0.272 4.593 4.320 0.003 0.000 0.217 108 A C 1.102 178.505 177.584 -0.302 0.000 1.205 108 A CA 0.573 52.187 52.037 -0.705 0.000 0.875 108 A CB 0.178 18.986 19.000 -0.319 0.000 0.910 108 A HN 0.415 nan 8.150 nan 0.000 0.501 109 G N -0.749 107.959 108.800 -0.153 0.000 2.147 109 G HA2 -0.209 3.753 3.960 0.003 0.000 0.244 109 G HA3 -0.209 3.753 3.960 0.003 0.000 0.244 109 G C 0.775 175.653 174.900 -0.037 0.000 1.005 109 G CA 0.876 45.934 45.100 -0.071 0.000 0.713 109 G HN 1.605 nan 8.290 nan 0.000 0.515 110 V N -3.863 116.039 119.914 -0.020 0.000 3.477 110 V HA 0.730 4.852 4.120 0.003 0.000 0.297 110 V C 2.205 178.266 176.094 -0.054 0.000 1.433 110 V CA 1.104 63.376 62.300 -0.046 0.000 1.052 110 V CB 0.150 31.928 31.823 -0.075 0.000 0.895 110 V HN 1.257 nan 8.190 nan 0.000 0.438 111 A N 0.609 123.452 122.820 0.038 0.000 2.131 111 A HA -0.098 4.224 4.320 0.003 0.000 0.220 111 A C 2.034 179.629 177.584 0.017 0.000 1.158 111 A CA 1.717 53.808 52.037 0.091 0.000 0.665 111 A CB -0.354 18.750 19.000 0.174 0.000 0.795 111 A HN 0.552 nan 8.150 nan 0.000 0.460 112 E N 0.253 120.447 120.200 -0.010 0.000 2.208 112 E HA -0.083 4.268 4.350 0.003 0.000 0.193 112 E C 1.206 177.780 176.600 -0.043 0.000 0.988 112 E CA 0.939 57.329 56.400 -0.017 0.000 0.828 112 E CB -0.145 29.546 29.700 -0.016 0.000 0.763 112 E HN 0.694 nan 8.360 nan 0.000 0.478 113 K N 0.272 120.624 120.400 -0.080 0.000 2.387 113 K HA 0.268 4.589 4.320 0.003 0.000 0.198 113 K C 0.335 176.840 176.600 -0.159 0.000 1.022 113 K CA 0.076 56.301 56.287 -0.102 0.000 1.128 113 K CB 0.757 33.193 32.500 -0.106 0.000 0.853 113 K HN 0.012 nan 8.250 nan 0.000 0.523 114 I N 0.431 120.883 120.570 -0.196 0.000 2.447 114 I HA 0.100 4.272 4.170 0.003 0.000 0.287 114 I C -0.581 175.458 176.117 -0.130 0.000 1.023 114 I CA -0.736 60.388 61.300 -0.294 0.000 1.083 114 I CB 2.134 39.687 38.000 -0.745 0.000 1.245 114 I HN -0.180 nan 8.210 nan 0.000 0.434 115 S N 7.099 122.754 115.700 -0.074 0.000 2.532 115 S HA 0.433 4.905 4.470 0.003 0.000 0.318 115 S C -0.691 173.935 174.600 0.043 0.000 1.083 115 S CA -0.599 57.607 58.200 0.009 0.000 1.131 115 S CB 0.371 63.583 63.200 0.019 0.000 0.973 115 S HN 0.467 nan 8.310 nan 0.000 0.468 116 L N 6.152 127.445 121.223 0.117 0.000 2.367 116 L HA 0.549 4.891 4.340 0.003 0.000 0.275 116 L C -0.280 176.651 176.870 0.102 0.000 1.129 116 L CA 0.432 55.371 54.840 0.164 0.000 0.839 116 L CB 0.333 42.556 42.059 0.273 0.000 1.133 116 L HN 0.498 nan 8.230 nan 0.000 0.453 117 R N 6.485 127.033 120.500 0.080 0.000 2.312 117 R HA 0.371 4.712 4.340 0.003 0.000 0.310 117 R C -0.893 175.439 176.300 0.053 0.000 1.064 117 R CA -0.569 55.564 56.100 0.056 0.000 0.983 117 R CB 0.590 30.913 30.300 0.038 0.000 1.139 117 R HN 0.724 nan 8.270 nan 0.000 0.536 118 L N 2.099 123.354 121.223 0.054 0.000 2.367 118 L HA 0.520 4.862 4.340 0.003 0.000 0.275 118 L C 0.567 177.460 176.870 0.038 0.000 1.129 118 L CA 0.682 55.550 54.840 0.047 0.000 0.839 118 L CB 0.993 43.078 42.059 0.044 0.000 1.133 118 L HN 0.825 nan 8.230 nan 0.000 0.453 119 G N 4.016 112.838 108.800 0.037 0.000 2.340 119 G HA2 -0.057 3.905 3.960 0.003 0.000 0.527 119 G HA3 -0.057 3.905 3.960 0.003 0.000 0.527 119 G C -3.130 171.792 174.900 0.037 0.000 1.381 119 G CA -1.280 43.841 45.100 0.035 0.000 1.001 119 G HN 0.377 nan 8.290 nan 0.000 0.626 120 P HA 0.316 nan 4.420 nan 0.000 0.260 120 P C 1.143 178.480 177.300 0.062 0.000 1.172 120 P CA 0.899 64.033 63.100 0.057 0.000 0.760 120 P CB 0.909 32.643 31.700 0.057 0.000 0.773 121 A N 4.480 127.340 122.820 0.067 0.000 1.917 121 A HA -0.210 4.111 4.320 0.003 0.000 0.219 121 A C 1.964 179.617 177.584 0.115 0.000 1.182 121 A CA 1.650 53.707 52.037 0.033 0.000 0.633 121 A CB -1.350 17.581 19.000 -0.115 0.000 0.819 121 A HN 0.563 nan 8.150 nan 0.000 0.448 122 L N -0.986 120.359 121.223 0.203 0.000 2.042 122 L HA -0.229 4.112 4.340 0.003 0.000 0.210 122 L C 3.113 180.037 176.870 0.090 0.000 1.076 122 L CA 1.114 56.053 54.840 0.164 0.000 0.749 122 L CB -0.615 41.514 42.059 0.116 0.000 0.893 122 L HN 0.460 nan 8.230 nan 0.000 0.432 123 A N -0.461 122.401 122.820 0.070 0.000 1.902 123 A HA -0.197 4.124 4.320 0.003 0.000 0.217 123 A C 2.362 179.974 177.584 0.046 0.000 1.181 123 A CA 2.346 54.413 52.037 0.050 0.000 0.623 123 A CB -0.866 18.159 19.000 0.042 0.000 0.818 123 A HN 0.389 nan 8.150 nan 0.000 0.443 124 T N 0.301 114.882 114.554 0.045 0.000 2.821 124 T HA -0.028 4.324 4.350 0.003 0.000 0.267 124 T C 1.790 176.516 174.700 0.044 0.000 1.046 124 T CA 1.311 63.434 62.100 0.037 0.000 1.139 124 T CB -0.314 68.566 68.868 0.021 0.000 0.871 124 T HN 0.353 nan 8.240 nan 0.000 0.454 125 L N 0.690 121.942 121.223 0.049 0.000 2.093 125 L HA -0.059 4.283 4.340 0.003 0.000 0.208 125 L C 2.776 179.683 176.870 0.062 0.000 1.085 125 L CA 1.308 56.182 54.840 0.057 0.000 0.755 125 L CB -0.436 41.668 42.059 0.076 0.000 0.904 125 L HN 0.347 nan 8.230 nan 0.000 0.435 126 E N -0.342 119.891 120.200 0.056 0.000 2.110 126 E HA -0.248 4.104 4.350 0.003 0.000 0.193 126 E C 2.160 178.784 176.600 0.041 0.000 0.988 126 E CA 1.024 57.451 56.400 0.045 0.000 0.804 126 E CB 0.200 29.924 29.700 0.039 0.000 0.745 126 E HN 0.425 nan 8.360 nan 0.000 0.458 127 Q N 0.171 119.997 119.800 0.043 0.000 2.123 127 Q HA -0.088 4.253 4.340 0.003 0.000 0.199 127 Q C 2.428 178.456 176.000 0.046 0.000 0.966 127 Q CA 0.791 56.618 55.803 0.039 0.000 0.845 127 Q CB -0.176 28.585 28.738 0.038 0.000 0.907 127 Q HN 0.410 nan 8.270 nan 0.000 0.439 128 L N 0.772 122.033 121.223 0.064 0.000 2.093 128 L HA -0.150 4.192 4.340 0.003 0.000 0.208 128 L C 2.542 179.451 176.870 0.066 0.000 1.085 128 L CA 1.736 56.628 54.840 0.087 0.000 0.755 128 L CB -0.793 41.358 42.059 0.153 0.000 0.904 128 L HN 0.313 nan 8.230 nan 0.000 0.435 129 T N -3.956 110.633 114.554 0.059 0.000 3.023 129 T HA -0.157 4.195 4.350 0.003 0.000 0.266 129 T C 1.621 176.336 174.700 0.025 0.000 1.093 129 T CA 0.626 62.751 62.100 0.041 0.000 1.129 129 T CB -0.125 68.767 68.868 0.039 0.000 0.899 129 T HN 0.348 nan 8.240 nan 0.000 0.491 130 Q N 1.048 120.863 119.800 0.025 0.000 2.403 130 Q HA 0.275 4.617 4.340 0.003 0.000 0.203 130 Q C 1.038 177.044 176.000 0.011 0.000 0.932 130 Q CA -0.251 55.562 55.803 0.017 0.000 0.945 130 Q CB 0.154 28.903 28.738 0.019 0.000 1.045 130 Q HN 0.679 nan 8.270 nan 0.000 0.511 131 G N 0.513 109.319 108.800 0.011 0.000 2.503 131 G HA2 0.435 4.396 3.960 0.003 0.000 0.257 131 G HA3 0.435 4.396 3.960 0.003 0.000 0.257 131 G C -0.733 174.162 174.900 -0.010 0.000 1.214 131 G CA -0.341 44.760 45.100 0.001 0.000 0.839 131 G HN 0.141 nan 8.290 nan 0.000 0.559 132 K N 2.913 123.306 120.400 -0.012 0.000 2.507 132 K HA 0.662 4.984 4.320 0.003 0.000 0.253 132 K C -1.635 174.951 176.600 -0.024 0.000 0.969 132 K CA -1.365 54.912 56.287 -0.017 0.000 0.908 132 K CB 0.883 33.376 32.500 -0.011 0.000 1.127 132 K HN 0.759 nan 8.250 nan 0.000 0.437 133 P HA 0.458 nan 4.420 nan 0.000 0.280 133 P C -0.510 176.762 177.300 -0.047 0.000 1.272 133 P CA -0.868 62.210 63.100 -0.036 0.000 0.819 133 P CB 0.797 32.473 31.700 -0.041 0.000 1.122 134 L N 2.408 123.605 121.223 -0.043 0.000 2.584 134 L HA 0.164 4.506 4.340 0.003 0.000 0.272 134 L C -2.196 174.618 176.870 -0.093 0.000 1.195 134 L CA -0.971 53.840 54.840 -0.048 0.000 0.920 134 L CB -0.948 41.091 42.059 -0.033 0.000 1.173 134 L HN 0.264 nan 8.230 nan 0.000 0.489 135 P HA 0.226 nan 4.420 nan 0.000 0.271 135 P C -1.638 175.456 177.300 -0.343 0.000 1.218 135 P CA -0.242 62.683 63.100 -0.291 0.000 0.780 135 P CB 0.524 32.006 31.700 -0.362 0.000 0.901 136 E N 2.026 121.959 120.200 -0.446 0.000 2.283 136 E HA 0.394 4.745 4.350 0.003 0.000 0.258 136 E C -1.117 175.267 176.600 -0.360 0.000 0.893 136 E CA -0.616 55.606 56.400 -0.296 0.000 0.798 136 E CB 0.651 30.272 29.700 -0.132 0.000 1.242 136 E HN 0.153 nan 8.360 nan 0.000 0.414 137 F N 1.541 121.474 119.950 -0.028 0.000 2.380 137 F HA 0.186 4.714 4.527 0.002 0.000 0.325 137 F C 1.461 177.244 175.800 -0.029 0.000 1.136 137 F CA -0.343 57.639 58.000 -0.030 0.000 1.171 137 F CB 0.723 39.705 39.000 -0.029 0.000 1.230 137 F HN 0.459 nan 8.300 nan 0.000 0.554 138 D N 0.517 121.010 120.400 0.155 0.000 2.240 138 D HA 0.091 4.732 4.640 0.003 0.000 0.206 138 D C 0.001 176.343 176.300 0.069 0.000 0.963 138 D CA 1.015 55.058 54.000 0.071 0.000 0.863 138 D CB 0.656 41.475 40.800 0.032 0.000 0.973 138 D HN 0.249 nan 8.370 nan 0.000 0.501 139 L N 0.508 121.784 121.223 0.089 0.000 2.472 139 L HA 0.438 4.779 4.340 0.003 0.000 0.260 139 L C -1.797 175.083 176.870 0.017 0.000 0.963 139 L CA -0.580 54.283 54.840 0.039 0.000 0.829 139 L CB 2.562 44.616 42.059 -0.008 0.000 1.348 139 L HN -0.273 nan 8.230 nan 0.000 0.408 140 I N 3.952 124.524 120.570 0.004 0.000 2.466 140 I HA 0.322 4.494 4.170 0.003 0.000 0.289 140 I C -1.452 174.700 176.117 0.059 0.000 1.026 140 I CA -0.455 60.815 61.300 -0.051 0.000 1.078 140 I CB 2.060 40.005 38.000 -0.092 0.000 1.249 140 I HN 0.417 nan 8.210 nan 0.000 0.429 141 F N 8.167 128.029 119.950 -0.147 0.000 2.332 141 F HA 0.566 5.094 4.527 0.002 0.000 0.368 141 F C -0.493 175.214 175.800 -0.155 0.000 1.110 141 F CA -1.120 56.810 58.000 -0.117 0.000 1.087 141 F CB 0.636 39.581 39.000 -0.092 0.000 1.235 141 F HN 0.200 nan 8.300 nan 0.000 0.470 142 I N 5.719 126.019 120.570 -0.451 0.000 2.312 142 I HA 0.215 4.386 4.170 0.003 0.000 0.291 142 I C -0.469 175.126 176.117 -0.870 0.000 1.031 142 I CA 0.070 60.984 61.300 -0.642 0.000 1.293 142 I CB 0.927 38.594 38.000 -0.555 0.000 1.403 142 I HN 0.490 nan 8.210 nan 0.000 0.484 143 D N 5.418 125.365 120.400 -0.755 0.000 3.453 143 D HA 0.453 5.094 4.640 0.003 0.000 0.312 143 D C -0.359 175.829 176.300 -0.187 0.000 1.349 143 D CA -0.042 53.661 54.000 -0.495 0.000 0.739 143 D CB 0.560 40.818 40.800 -0.903 0.000 1.312 143 D HN 0.550 nan 8.370 nan 0.000 0.628 144 A N -0.009 122.787 122.820 -0.040 0.000 3.837 144 A HA 0.547 4.868 4.320 0.003 0.000 0.167 144 A C -0.674 176.988 177.584 0.130 0.000 0.997 144 A CA -0.469 51.575 52.037 0.012 0.000 0.865 144 A CB 0.144 19.086 19.000 -0.096 0.000 1.484 144 A HN 0.263 nan 8.150 nan 0.000 0.688 145 D N 0.676 121.156 120.400 0.133 0.000 2.451 145 D HA 0.026 4.668 4.640 0.003 0.000 0.254 145 D C 0.143 176.425 176.300 -0.031 0.000 1.204 145 D CA -0.221 53.805 54.000 0.042 0.000 0.896 145 D CB 0.792 41.630 40.800 0.063 0.000 1.136 145 D HN 0.324 nan 8.370 nan 0.000 0.499 146 K N 3.224 123.387 120.400 -0.396 0.000 2.152 146 K HA -0.196 4.126 4.320 0.003 0.000 0.206 146 K C 1.893 178.179 176.600 -0.523 0.000 1.048 146 K CA 0.711 56.472 56.287 -0.878 0.000 0.933 146 K CB -0.447 31.383 32.500 -1.116 0.000 0.721 146 K HN 0.494 nan 8.250 nan 0.000 0.447 147 R N 1.256 121.574 120.500 -0.302 0.000 2.105 147 R HA -0.079 4.263 4.340 0.003 0.000 0.239 147 R C 1.031 177.220 176.300 -0.184 0.000 1.135 147 R CA 1.671 57.646 56.100 -0.209 0.000 0.967 147 R CB -0.113 30.102 30.300 -0.142 0.000 0.861 147 R HN 0.316 nan 8.270 nan 0.000 0.442 148 N N -0.901 117.679 118.700 -0.201 0.000 2.270 148 N HA -0.015 4.727 4.740 0.003 0.000 0.198 148 N C 0.215 175.455 175.510 -0.450 0.000 1.117 148 N CA -0.268 52.523 53.050 -0.430 0.000 0.845 148 N CB 0.272 38.288 38.487 -0.784 0.000 0.980 148 N HN 0.130 nan 8.380 nan 0.000 0.486 149 Y N 1.353 121.453 120.300 -0.334 0.000 2.114 149 Y HA -0.129 4.422 4.550 0.002 0.000 0.282 149 Y C -0.539 175.309 175.900 -0.088 0.000 1.165 149 Y CA 0.799 58.736 58.100 -0.271 0.000 1.148 149 Y CB -1.453 36.628 38.460 -0.632 0.000 0.972 149 Y HN 0.158 nan 8.280 nan 0.000 0.504 150 P HA -0.171 nan 4.420 nan 0.000 0.216 150 P C 1.400 178.809 177.300 0.183 0.000 1.150 150 P CA 2.185 65.460 63.100 0.292 0.000 0.843 150 P CB -0.035 31.769 31.700 0.173 0.000 0.787 151 R N -1.777 118.709 120.500 -0.023 0.000 2.062 151 R HA -0.103 4.239 4.340 0.003 0.000 0.229 151 R C 2.414 178.727 176.300 0.021 0.000 1.128 151 R CA 1.356 57.414 56.100 -0.069 0.000 0.960 151 R CB -1.240 28.920 30.300 -0.233 0.000 0.855 151 R HN 0.247 nan 8.270 nan 0.000 0.432 152 Y N 0.018 120.349 120.300 0.051 0.000 2.207 152 Y HA -0.259 4.293 4.550 0.002 0.000 0.287 152 Y C 2.296 178.210 175.900 0.023 0.000 1.156 152 Y CA 0.682 58.776 58.100 -0.010 0.000 1.182 152 Y CB -1.034 37.366 38.460 -0.100 0.000 0.979 152 Y HN 0.137 nan 8.280 nan 0.000 0.521 153 Y N 0.939 121.333 120.300 0.158 0.000 2.133 153 Y HA -0.193 4.359 4.550 0.002 0.000 0.287 153 Y C 2.439 178.407 175.900 0.114 0.000 1.134 153 Y CA 1.964 60.162 58.100 0.164 0.000 1.133 153 Y CB -0.359 38.316 38.460 0.358 0.000 0.987 153 Y HN 0.041 nan 8.280 nan 0.000 0.502 154 E N 0.589 120.842 120.200 0.088 0.000 2.031 154 E HA -0.188 4.163 4.350 0.003 0.000 0.193 154 E C 2.148 178.710 176.600 -0.063 0.000 0.994 154 E CA 2.149 58.533 56.400 -0.027 0.000 0.800 154 E CB -0.563 29.188 29.700 0.085 0.000 0.752 154 E HN 0.629 nan 8.360 nan 0.000 0.447 155 I N -0.383 120.190 120.570 0.005 0.000 2.226 155 I HA -0.178 3.994 4.170 0.003 0.000 0.245 155 I C 2.313 178.427 176.117 -0.004 0.000 1.100 155 I CA 1.254 62.563 61.300 0.015 0.000 1.374 155 I CB -0.541 37.494 38.000 0.059 0.000 1.057 155 I HN 0.215 nan 8.210 nan 0.000 0.413 156 G N 0.787 109.574 108.800 -0.022 0.000 2.422 156 G HA2 -0.209 3.752 3.960 0.003 0.000 0.218 156 G HA3 -0.209 3.752 3.960 0.003 0.000 0.218 156 G C 1.636 176.487 174.900 -0.081 0.000 1.140 156 G CA 0.209 45.284 45.100 -0.043 0.000 0.775 156 G HN 0.212 nan 8.290 nan 0.000 0.545 157 L N 2.249 123.351 121.223 -0.202 0.000 2.083 157 L HA -0.061 4.281 4.340 0.003 0.000 0.209 157 L C 2.349 179.157 176.870 -0.104 0.000 1.083 157 L CA 2.160 56.856 54.840 -0.239 0.000 0.752 157 L CB -0.485 41.304 42.059 -0.450 0.000 0.899 157 L HN 0.468 nan 8.230 nan 0.000 0.433 158 N N -1.483 117.178 118.700 -0.066 0.000 2.463 158 N HA -0.100 4.642 4.740 0.003 0.000 0.181 158 N C 1.304 176.821 175.510 0.011 0.000 1.078 158 N CA 0.866 53.901 53.050 -0.024 0.000 0.902 158 N CB -0.557 37.920 38.487 -0.017 0.000 0.970 158 N HN 0.394 nan 8.380 nan 0.000 0.451 159 L N -0.520 120.731 121.223 0.047 0.000 2.628 159 L HA 0.334 4.676 4.340 0.003 0.000 0.229 159 L C -0.139 176.837 176.870 0.177 0.000 1.137 159 L CA -0.333 54.583 54.840 0.126 0.000 0.909 159 L CB 0.122 42.322 42.059 0.235 0.000 1.137 159 L HN 0.179 nan 8.230 nan 0.000 0.470 160 L N 0.963 122.241 121.223 0.091 0.000 2.317 160 L HA 0.378 4.720 4.340 0.003 0.000 0.281 160 L C 0.593 177.483 176.870 0.033 0.000 1.024 160 L CA -0.344 54.548 54.840 0.087 0.000 0.810 160 L CB 1.094 43.178 42.059 0.042 0.000 1.240 160 L HN 0.156 nan 8.230 nan 0.000 0.427 161 R N 3.586 124.103 120.500 0.028 0.000 2.774 161 R HA 0.328 4.669 4.340 0.003 0.000 0.269 161 R C -0.547 175.755 176.300 0.005 0.000 1.068 161 R CA -0.479 55.622 56.100 0.002 0.000 1.180 161 R CB 0.313 30.609 30.300 -0.008 0.000 1.077 161 R HN 0.564 nan 8.270 nan 0.000 0.513 162 R N 0.224 120.723 120.500 -0.002 0.000 2.401 162 R HA 0.158 4.499 4.340 0.003 0.000 0.299 162 R C 0.615 176.917 176.300 0.004 0.000 1.064 162 R CA 1.146 57.247 56.100 0.001 0.000 1.000 162 R CB 0.973 31.272 30.300 -0.002 0.000 0.973 162 R HN 1.036 nan 8.270 nan 0.000 0.438 163 G N 1.922 110.728 108.800 0.009 0.000 2.213 163 G HA2 -0.231 3.731 3.960 0.003 0.000 0.226 163 G HA3 -0.231 3.731 3.960 0.003 0.000 0.226 163 G C 0.540 175.448 174.900 0.013 0.000 0.992 163 G CA -0.348 44.758 45.100 0.010 0.000 0.632 163 G HN 0.885 nan 8.290 nan 0.000 0.511 164 G N -0.464 108.346 108.800 0.017 0.000 2.667 164 G HA2 0.561 4.522 3.960 0.003 0.000 0.250 164 G HA3 0.561 4.522 3.960 0.003 0.000 0.250 164 G C -0.398 174.519 174.900 0.028 0.000 1.212 164 G CA 0.292 45.407 45.100 0.024 0.000 0.874 164 G HN 1.124 nan 8.290 nan 0.000 0.561 165 L N 0.336 121.576 121.223 0.028 0.000 2.349 165 L HA 0.675 5.017 4.340 0.003 0.000 0.278 165 L C -0.164 176.736 176.870 0.049 0.000 0.996 165 L CA -0.729 54.131 54.840 0.033 0.000 0.825 165 L CB 1.949 44.012 42.059 0.007 0.000 1.243 165 L HN 0.552 nan 8.230 nan 0.000 0.412 166 M N 4.943 124.591 119.600 0.081 0.000 2.264 166 M HA 0.631 5.113 4.480 0.003 0.000 0.352 166 M C -1.440 174.945 176.300 0.141 0.000 1.173 166 M CA -0.197 55.172 55.300 0.115 0.000 1.075 166 M CB 1.234 33.941 32.600 0.178 0.000 1.621 166 M HN 0.379 nan 8.290 nan 0.000 0.457 167 V N 6.670 126.682 119.914 0.163 0.000 2.443 167 V HA 0.507 4.629 4.120 0.003 0.000 0.293 167 V C -0.926 175.328 176.094 0.267 0.000 1.021 167 V CA -0.610 61.821 62.300 0.218 0.000 0.848 167 V CB 1.555 33.494 31.823 0.193 0.000 0.998 167 V HN 0.725 nan 8.190 nan 0.000 0.424 168 I N 3.769 124.466 120.570 0.212 0.000 2.406 168 I HA 0.513 4.685 4.170 0.003 0.000 0.290 168 I C -0.298 175.930 176.117 0.184 0.000 0.999 168 I CA -0.166 61.183 61.300 0.081 0.000 1.124 168 I CB 1.779 39.813 38.000 0.057 0.000 1.289 168 I HN 0.516 nan 8.210 nan 0.000 0.441 169 D N 3.562 124.056 120.400 0.157 0.000 2.268 169 D HA 0.431 5.073 4.640 0.003 0.000 0.249 169 D C -0.156 176.302 176.300 0.264 0.000 1.008 169 D CA -0.076 54.078 54.000 0.256 0.000 0.939 169 D CB 0.711 41.700 40.800 0.314 0.000 1.170 169 D HN 0.570 nan 8.370 nan 0.000 0.468 170 N N 0.097 118.937 118.700 0.234 0.000 2.815 170 N HA -0.192 4.549 4.740 0.003 0.000 0.249 170 N C 0.776 176.415 175.510 0.215 0.000 1.114 170 N CA 0.671 53.873 53.050 0.252 0.000 0.717 170 N CB -1.420 37.243 38.487 0.293 0.000 1.074 170 N HN 0.230 nan 8.380 nan 0.000 0.555 171 V N -3.198 116.834 119.914 0.197 0.000 3.217 171 V HA 0.080 4.201 4.120 0.003 0.000 0.264 171 V C 1.333 177.530 176.094 0.173 0.000 1.135 171 V CA 1.231 63.643 62.300 0.188 0.000 1.142 171 V CB -0.149 31.798 31.823 0.207 0.000 0.754 171 V HN 0.426 nan 8.190 nan 0.000 0.484 172 L N -1.226 120.095 121.223 0.163 0.000 2.640 172 L HA 0.281 4.622 4.340 0.003 0.000 0.230 172 L C 1.057 178.039 176.870 0.186 0.000 1.123 172 L CA -0.291 54.630 54.840 0.136 0.000 0.900 172 L CB -0.107 41.994 42.059 0.070 0.000 1.146 172 L HN 0.526 nan 8.230 nan 0.000 0.484 173 W N 2.975 124.257 121.300 -0.030 0.000 7.673 173 W HA -0.331 4.330 4.660 0.002 0.000 0.425 173 W C 0.285 176.873 176.519 0.115 0.000 1.781 173 W CA 0.882 58.240 57.345 0.022 0.000 1.217 173 W CB -0.917 28.578 29.460 0.059 0.000 2.953 173 W HN 0.604 nan 8.180 nan 0.000 1.589 174 H N 0.642 119.589 119.070 -0.205 0.000 2.822 174 H HA -0.193 4.364 4.556 0.002 0.000 0.295 174 H C 1.498 176.743 175.328 -0.137 0.000 1.151 174 H CA 2.042 57.933 56.048 -0.262 0.000 1.151 174 H CB -1.580 27.884 29.762 -0.496 0.000 1.343 174 H HN 0.817 nan 8.280 nan 0.000 0.382 175 G N -0.863 107.949 108.800 0.020 0.000 2.184 175 G HA2 -0.455 3.506 3.960 0.003 0.000 0.264 175 G HA3 -0.455 3.506 3.960 0.003 0.000 0.264 175 G C 1.225 176.160 174.900 0.059 0.000 0.975 175 G CA 0.748 45.870 45.100 0.038 0.000 0.642 175 G HN 0.576 nan 8.290 nan 0.000 0.536 176 K N 0.347 120.795 120.400 0.080 0.000 2.362 176 K HA 0.094 4.416 4.320 0.003 0.000 0.200 176 K C 2.563 179.246 176.600 0.138 0.000 1.046 176 K CA 1.339 57.689 56.287 0.105 0.000 0.952 176 K CB -0.136 32.451 32.500 0.144 0.000 0.753 176 K HN 0.823 nan 8.250 nan 0.000 0.466 177 V N -1.938 118.071 119.914 0.158 0.000 3.026 177 V HA -0.145 3.977 4.120 0.003 0.000 0.265 177 V C 1.577 177.721 176.094 0.083 0.000 1.121 177 V CA 1.701 64.079 62.300 0.129 0.000 1.142 177 V CB -0.735 31.168 31.823 0.132 0.000 0.730 177 V HN 0.104 nan 8.190 nan 0.000 0.503 178 T N -0.163 114.432 114.554 0.069 0.000 3.100 178 T HA 0.130 4.482 4.350 0.003 0.000 0.253 178 T C 0.621 175.345 174.700 0.040 0.000 1.118 178 T CA 0.099 62.227 62.100 0.048 0.000 1.058 178 T CB -0.276 68.615 68.868 0.039 0.000 0.953 178 T HN 0.687 nan 8.240 nan 0.000 0.515 179 E N 0.854 121.081 120.200 0.046 0.000 2.414 179 E HA 0.053 4.405 4.350 0.003 0.000 0.263 179 E C 0.890 177.509 176.600 0.031 0.000 1.000 179 E CA -0.450 55.971 56.400 0.036 0.000 0.914 179 E CB 1.137 30.862 29.700 0.042 0.000 0.948 179 E HN -0.001 nan 8.360 nan 0.000 0.444 180 V N 2.196 122.124 119.914 0.023 0.000 2.323 180 V HA -0.166 3.955 4.120 0.003 0.000 0.244 180 V C 0.879 176.983 176.094 0.017 0.000 1.041 180 V CA 1.544 63.855 62.300 0.018 0.000 1.025 180 V CB -0.092 31.739 31.823 0.014 0.000 0.656 180 V HN 0.678 nan 8.190 nan 0.000 0.451 181 D N 0.840 121.250 120.400 0.017 0.000 2.456 181 D HA 0.232 4.873 4.640 0.003 0.000 0.287 181 D C -2.560 173.751 176.300 0.018 0.000 1.186 181 D CA -2.254 51.755 54.000 0.015 0.000 0.916 181 D CB 0.894 41.700 40.800 0.010 0.000 1.029 181 D HN 0.249 nan 8.370 nan 0.000 0.498 182 P HA 0.046 nan 4.420 nan 0.000 0.267 182 P C 0.305 177.620 177.300 0.024 0.000 1.205 182 P CA -0.070 63.050 63.100 0.034 0.000 0.765 182 P CB 1.450 33.178 31.700 0.046 0.000 0.828 183 Q N 0.933 120.748 119.800 0.025 0.000 2.373 183 Q HA 0.048 4.389 4.340 0.003 0.000 0.210 183 Q C 0.744 176.755 176.000 0.019 0.000 0.913 183 Q CA 0.616 56.429 55.803 0.016 0.000 0.911 183 Q CB 0.338 29.083 28.738 0.011 0.000 1.040 183 Q HN 0.644 nan 8.270 nan 0.000 0.521 184 E N 0.174 120.396 120.200 0.037 0.000 2.338 184 E HA 0.267 4.618 4.350 0.003 0.000 0.272 184 E C 0.530 177.146 176.600 0.025 0.000 1.029 184 E CA 0.106 56.534 56.400 0.047 0.000 0.872 184 E CB 1.145 30.906 29.700 0.101 0.000 1.015 184 E HN 0.105 nan 8.360 nan 0.000 0.417 185 A N 4.270 127.088 122.820 -0.003 0.000 1.883 185 A HA -0.280 4.041 4.320 0.003 0.000 0.217 185 A C 1.906 179.428 177.584 -0.103 0.000 1.186 185 A CA 1.759 53.769 52.037 -0.045 0.000 0.624 185 A CB -0.442 18.527 19.000 -0.051 0.000 0.822 185 A HN 0.738 nan 8.150 nan 0.000 0.444 186 Q N -0.447 119.267 119.800 -0.142 0.000 2.170 186 Q HA -0.089 4.252 4.340 0.003 0.000 0.203 186 Q C 2.103 177.858 176.000 -0.408 0.000 0.976 186 Q CA 2.098 57.672 55.803 -0.381 0.000 0.858 186 Q CB -0.868 27.535 28.738 -0.559 0.000 0.907 186 Q HN 0.680 nan 8.270 nan 0.000 0.433 187 T N 0.527 115.015 114.554 -0.110 0.000 2.777 187 T HA -0.149 4.202 4.350 0.003 0.000 0.266 187 T C 1.657 176.343 174.700 -0.023 0.000 1.040 187 T CA 1.299 63.416 62.100 0.028 0.000 1.141 187 T CB -0.142 68.838 68.868 0.187 0.000 0.868 187 T HN 0.335 nan 8.240 nan 0.000 0.444 188 Q N 0.352 120.133 119.800 -0.031 0.000 2.079 188 Q HA -0.045 4.297 4.340 0.003 0.000 0.200 188 Q C 2.563 178.536 176.000 -0.044 0.000 0.974 188 Q CA 1.094 56.883 55.803 -0.024 0.000 0.840 188 Q CB -0.349 28.376 28.738 -0.021 0.000 0.898 188 Q HN 0.334 nan 8.270 nan 0.000 0.430 189 V N 0.994 120.849 119.914 -0.097 0.000 2.427 189 V HA -0.223 3.898 4.120 0.003 0.000 0.248 189 V C 2.094 178.143 176.094 -0.076 0.000 1.051 189 V CA 1.426 63.666 62.300 -0.100 0.000 1.048 189 V CB -0.439 31.276 31.823 -0.179 0.000 0.666 189 V HN 0.333 nan 8.190 nan 0.000 0.456 190 L N -0.738 120.387 121.223 -0.163 0.000 2.156 190 L HA -0.158 4.184 4.340 0.003 0.000 0.208 190 L C 2.655 179.563 176.870 0.063 0.000 1.095 190 L CA 1.302 56.084 54.840 -0.097 0.000 0.770 190 L CB -0.519 41.389 42.059 -0.252 0.000 0.914 190 L HN 0.349 nan 8.230 nan 0.000 0.439 191 Q N -0.467 119.352 119.800 0.032 0.000 2.050 191 Q HA -0.278 4.063 4.340 0.003 0.000 0.202 191 Q C 2.236 178.266 176.000 0.049 0.000 0.980 191 Q CA 1.621 57.454 55.803 0.050 0.000 0.840 191 Q CB -0.048 28.711 28.738 0.036 0.000 0.898 191 Q HN 0.321 nan 8.270 nan 0.000 0.424 192 Q N 0.115 119.943 119.800 0.045 0.000 2.119 192 Q HA -0.144 4.197 4.340 0.003 0.000 0.201 192 Q C 1.576 177.600 176.000 0.039 0.000 0.972 192 Q CA 1.232 57.054 55.803 0.032 0.000 0.847 192 Q CB -0.310 28.444 28.738 0.027 0.000 0.903 192 Q HN 0.369 nan 8.270 nan 0.000 0.433 193 F N 0.600 120.520 119.950 -0.051 0.000 2.095 193 F HA -0.223 4.306 4.527 0.003 0.000 0.298 193 F C 1.571 177.325 175.800 -0.078 0.000 1.104 193 F CA 1.734 59.698 58.000 -0.061 0.000 1.232 193 F CB -0.261 38.724 39.000 -0.025 0.000 0.987 193 F HN 0.180 nan 8.300 nan 0.000 0.475 194 N N 0.334 119.070 118.700 0.061 0.000 2.188 194 N HA -0.160 4.581 4.740 0.003 0.000 0.184 194 N C 2.080 177.523 175.510 -0.112 0.000 1.018 194 N CA 1.038 54.071 53.050 -0.028 0.000 0.858 194 N CB -0.589 37.950 38.487 0.086 0.000 0.989 194 N HN 0.343 nan 8.380 nan 0.000 0.426 195 R N 0.945 121.401 120.500 -0.073 0.000 2.092 195 R HA -0.084 4.258 4.340 0.003 0.000 0.231 195 R C 0.709 176.940 176.300 -0.115 0.000 1.119 195 R CA 1.248 57.307 56.100 -0.069 0.000 0.970 195 R CB 0.038 30.317 30.300 -0.035 0.000 0.864 195 R HN 0.120 nan 8.270 nan 0.000 0.440 196 D N 0.587 120.884 120.400 -0.171 0.000 2.144 196 D HA -0.150 4.492 4.640 0.003 0.000 0.200 196 D C 1.755 177.894 176.300 -0.270 0.000 0.978 196 D CA 0.711 54.593 54.000 -0.197 0.000 0.833 196 D CB -0.095 40.577 40.800 -0.213 0.000 0.961 196 D HN 0.147 nan 8.370 nan 0.000 0.470 197 L N 0.684 121.644 121.223 -0.438 0.000 2.217 197 L HA 0.080 4.421 4.340 0.003 0.000 0.211 197 L C 1.997 178.735 176.870 -0.220 0.000 1.107 197 L CA 0.941 55.508 54.840 -0.455 0.000 0.783 197 L CB -0.508 41.117 42.059 -0.724 0.000 0.919 197 L HN -0.074 nan 8.230 nan 0.000 0.442 198 A N -0.661 122.063 122.820 -0.160 0.000 2.121 198 A HA -0.164 4.158 4.320 0.003 0.000 0.218 198 A C 1.634 179.183 177.584 -0.058 0.000 1.154 198 A CA 1.471 53.458 52.037 -0.082 0.000 0.679 198 A CB -0.415 18.551 19.000 -0.057 0.000 0.795 198 A HN 0.727 nan 8.150 nan 0.000 0.458 199 Q N -0.865 118.894 119.800 -0.068 0.000 2.115 199 Q HA 0.218 4.559 4.340 0.003 0.000 0.249 199 Q C -0.909 175.070 176.000 -0.035 0.000 0.830 199 Q CA -0.454 55.324 55.803 -0.041 0.000 1.104 199 Q CB 0.124 28.842 28.738 -0.034 0.000 1.207 199 Q HN 0.278 nan 8.270 nan 0.000 0.464 200 D N 2.208 122.581 120.400 -0.044 0.000 2.352 200 D HA 0.036 4.678 4.640 0.003 0.000 0.245 200 D C 0.144 176.453 176.300 0.014 0.000 1.224 200 D CA 0.016 54.010 54.000 -0.010 0.000 0.879 200 D CB 0.920 41.716 40.800 -0.006 0.000 1.057 200 D HN 0.225 nan 8.370 nan 0.000 0.491 201 E N 2.457 122.666 120.200 0.016 0.000 2.512 201 E HA -0.011 4.340 4.350 0.003 0.000 0.195 201 E C 1.124 177.740 176.600 0.026 0.000 1.083 201 E CA 0.144 56.555 56.400 0.018 0.000 0.873 201 E CB 0.454 30.160 29.700 0.011 0.000 0.897 201 E HN 0.385 nan 8.360 nan 0.000 0.514 202 R N 0.399 120.924 120.500 0.041 0.000 2.280 202 R HA 0.062 4.403 4.340 0.003 0.000 0.195 202 R C 0.747 177.077 176.300 0.050 0.000 0.935 202 R CA 0.232 56.356 56.100 0.040 0.000 1.033 202 R CB 0.583 30.909 30.300 0.042 0.000 0.964 202 R HN 0.004 nan 8.270 nan 0.000 0.489 203 V N -2.079 117.875 119.914 0.066 0.000 3.040 203 V HA 0.543 4.664 4.120 0.003 0.000 0.312 203 V C -0.882 175.243 176.094 0.052 0.000 1.115 203 V CA -1.397 60.947 62.300 0.073 0.000 0.998 203 V CB 2.448 34.350 31.823 0.131 0.000 1.042 203 V HN -0.046 nan 8.190 nan 0.000 0.433 204 R N 2.930 123.460 120.500 0.050 0.000 2.288 204 R HA 0.722 5.064 4.340 0.003 0.000 0.326 204 R C -0.307 176.023 176.300 0.049 0.000 0.959 204 R CA -0.416 55.708 56.100 0.040 0.000 0.834 204 R CB 1.623 31.944 30.300 0.035 0.000 1.157 204 R HN 0.947 nan 8.270 nan 0.000 0.470 205 I N -1.693 118.902 120.570 0.042 0.000 2.947 205 I HA 0.685 4.856 4.170 0.003 0.000 0.314 205 I C -0.349 175.799 176.117 0.052 0.000 1.028 205 I CA -0.640 60.690 61.300 0.050 0.000 1.077 205 I CB 2.292 40.312 38.000 0.033 0.000 1.274 205 I HN 0.352 nan 8.210 nan 0.000 0.485 206 S N 2.569 118.309 115.700 0.067 0.000 2.689 206 S HA 0.475 4.946 4.470 0.003 0.000 0.274 206 S C -1.102 173.546 174.600 0.081 0.000 1.176 206 S CA -0.539 57.703 58.200 0.069 0.000 1.014 206 S CB 1.262 64.510 63.200 0.081 0.000 1.071 206 S HN 0.527 nan 8.310 nan 0.000 0.478 207 V N 6.409 126.362 119.914 0.065 0.000 2.368 207 V HA 0.452 4.574 4.120 0.003 0.000 0.266 207 V C -0.206 175.920 176.094 0.052 0.000 1.045 207 V CA -0.562 61.781 62.300 0.072 0.000 0.899 207 V CB 0.735 32.596 31.823 0.063 0.000 1.006 207 V HN 0.707 nan 8.190 nan 0.000 0.470 208 I N 7.510 128.114 120.570 0.056 0.000 2.321 208 I HA 0.385 4.556 4.170 0.003 0.000 0.291 208 I C -2.374 173.729 176.117 -0.024 0.000 0.998 208 I CA -2.973 58.323 61.300 -0.006 0.000 1.227 208 I CB 1.501 39.485 38.000 -0.027 0.000 1.368 208 I HN 0.409 nan 8.210 nan 0.000 0.466 209 P HA 0.383 nan 4.420 nan 0.000 0.231 209 P C -0.675 176.538 177.300 -0.146 0.000 1.811 209 P CA 0.122 63.178 63.100 -0.073 0.000 1.051 209 P CB 0.111 31.778 31.700 -0.055 0.000 1.951 210 L N 1.067 122.230 121.223 -0.101 0.000 2.386 210 L HA 0.610 4.951 4.340 0.003 0.000 0.271 210 L C 1.176 178.026 176.870 -0.034 0.000 0.993 210 L CA -0.455 54.324 54.840 -0.102 0.000 0.819 210 L CB 1.882 43.879 42.059 -0.103 0.000 1.294 210 L HN 0.456 nan 8.230 nan 0.000 0.414 211 G N 2.754 111.523 108.800 -0.052 0.000 2.583 211 G HA2 -0.383 3.579 3.960 0.003 0.000 0.292 211 G HA3 -0.383 3.579 3.960 0.003 0.000 0.292 211 G C 0.264 175.124 174.900 -0.066 0.000 1.203 211 G CA 0.659 45.737 45.100 -0.037 0.000 0.987 211 G HN 0.783 nan 8.290 nan 0.000 0.554 212 D N 2.250 122.629 120.400 -0.036 0.000 2.434 212 D HA 0.487 5.129 4.640 0.003 0.000 0.232 212 D C 0.914 177.223 176.300 0.016 0.000 1.166 212 D CA 1.846 55.799 54.000 -0.078 0.000 0.830 212 D CB -0.870 39.847 40.800 -0.138 0.000 0.960 212 D HN 1.952 nan 8.370 nan 0.000 0.497 213 G N 1.512 110.332 108.800 0.034 0.000 3.172 213 G HA2 -0.084 3.878 3.960 0.003 0.000 0.686 213 G HA3 -0.084 3.878 3.960 0.003 0.000 0.686 213 G C -0.280 174.697 174.900 0.129 0.000 1.009 213 G CA -0.139 45.004 45.100 0.071 0.000 0.787 213 G HN 0.381 nan 8.290 nan 0.000 0.559 214 M N 0.874 120.557 119.600 0.137 0.000 2.386 214 M HA 0.778 5.260 4.480 0.003 0.000 0.293 214 M C -0.558 175.852 176.300 0.183 0.000 1.120 214 M CA -0.866 54.549 55.300 0.192 0.000 0.909 214 M CB 2.321 35.061 32.600 0.233 0.000 1.661 214 M HN 0.373 nan 8.290 nan 0.000 0.452 215 T N 4.398 119.070 114.554 0.197 0.000 2.824 215 T HA 0.634 4.986 4.350 0.003 0.000 0.280 215 T C -0.339 174.468 174.700 0.179 0.000 0.995 215 T CA -0.616 61.590 62.100 0.176 0.000 1.009 215 T CB 1.183 70.157 68.868 0.178 0.000 0.955 215 T HN 0.591 nan 8.240 nan 0.000 0.452 216 L N 2.791 124.107 121.223 0.155 0.000 2.287 216 L HA 0.695 5.036 4.340 0.003 0.000 0.287 216 L C 0.135 177.077 176.870 0.120 0.000 1.022 216 L CA -1.012 53.910 54.840 0.138 0.000 0.814 216 L CB 1.155 43.296 42.059 0.137 0.000 1.217 216 L HN 0.662 nan 8.230 nan 0.000 0.420 217 A N 5.392 128.291 122.820 0.133 0.000 2.293 217 A HA 0.454 4.775 4.320 0.003 0.000 0.312 217 A C -0.648 177.002 177.584 0.110 0.000 1.309 217 A CA -0.448 51.670 52.037 0.135 0.000 0.839 217 A CB 0.979 20.110 19.000 0.219 0.000 1.155 217 A HN 0.601 nan 8.150 nan 0.000 0.501 218 L N 2.883 124.154 121.223 0.079 0.000 2.278 218 L HA 0.328 4.670 4.340 0.003 0.000 0.287 218 L C 0.337 177.239 176.870 0.053 0.000 1.072 218 L CA 0.020 54.894 54.840 0.057 0.000 0.819 218 L CB 0.761 42.846 42.059 0.044 0.000 1.176 218 L HN 0.796 nan 8.230 nan 0.000 0.435 219 K N 5.667 126.092 120.400 0.042 0.000 2.379 219 K HA 0.141 4.463 4.320 0.003 0.000 0.284 219 K C 0.066 176.680 176.600 0.022 0.000 1.044 219 K CA -0.301 56.005 56.287 0.030 0.000 0.974 219 K CB 0.786 33.295 32.500 0.015 0.000 0.962 219 K HN 0.621 nan 8.250 nan 0.000 0.474 220 K N 0.000 120.413 120.400 0.022 0.000 2.780 220 K HA 0.000 4.322 4.320 0.003 0.000 0.191 220 K CA 0.000 56.297 56.287 0.016 0.000 0.838 220 K CB 0.000 32.510 32.500 0.017 0.000 1.064 220 K HN 0.000 nan 8.250 nan 0.000 0.543