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 1w33_1_B DATA FIRST_RESID 70 DATA SEQUENCE ETIASELKAI GKELEDQKKE ENIQIAKIAK EKFDFLSTFK VGPYDLIDED DATA SEQUENCE IQMKIKRTLY SSLDYKKENI EKLKEILEIL KKNSEHYNII GRLIYHISWG DATA SEQUENCE IQFQIEQNLE LIQNGVENLS QEESKSLLMQ IKSNLEIKQR LKKTLNETLK DATA SEQUENCE VYNQNTQDNE KILAEHFNKY YKDFDTLKPA 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 70 E HA 0.000 nan 4.350 nan 0.000 0.291 70 E C 0.000 176.597 176.600 -0.005 0.000 1.382 70 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 70 E CB 0.000 29.697 29.700 -0.006 0.000 0.812 71 T N 1.354 115.905 114.554 -0.006 0.000 2.799 71 T HA 0.347 4.697 4.350 -0.000 0.000 0.286 71 T C 1.018 175.713 174.700 -0.007 0.000 0.973 71 T CA -0.168 61.928 62.100 -0.006 0.000 1.035 71 T CB 0.903 69.767 68.868 -0.006 0.000 0.932 71 T HN 0.233 nan 8.240 nan 0.000 0.469 72 I N 3.207 123.773 120.570 -0.008 0.000 2.493 72 I HA -0.065 4.105 4.170 -0.000 0.000 0.254 72 I C 2.229 178.340 176.117 -0.010 0.000 1.160 72 I CA 1.112 62.407 61.300 -0.009 0.000 1.445 72 I CB -0.063 37.932 38.000 -0.009 0.000 1.086 72 I HN 0.747 nan 8.210 nan 0.000 0.433 73 A N -0.164 122.650 122.820 -0.010 0.000 2.119 73 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 73 A C 2.386 179.964 177.584 -0.011 0.000 1.152 73 A CA 1.388 53.419 52.037 -0.011 0.000 0.708 73 A CB -0.615 18.379 19.000 -0.010 0.000 0.805 73 A HN 0.586 nan 8.150 nan 0.000 0.460 74 S N -0.644 115.051 115.700 -0.009 0.000 2.439 74 S HA -0.021 4.449 4.470 -0.000 0.000 0.224 74 S C 1.596 176.190 174.600 -0.010 0.000 1.029 74 S CA 0.846 59.040 58.200 -0.009 0.000 0.946 74 S CB -0.250 62.945 63.200 -0.008 0.000 0.797 74 S HN 0.606 nan 8.310 nan 0.000 0.504 75 E N 0.813 121.007 120.200 -0.010 0.000 2.028 75 E HA -0.037 4.312 4.350 -0.000 0.000 0.190 75 E C 1.962 178.555 176.600 -0.012 0.000 0.984 75 E CA 0.905 57.299 56.400 -0.010 0.000 0.800 75 E CB -0.281 29.413 29.700 -0.010 0.000 0.758 75 E HN 0.301 nan 8.360 nan 0.000 0.448 76 L N 2.025 123.240 121.223 -0.014 0.000 1.990 76 L HA -0.235 4.105 4.340 -0.000 0.000 0.213 76 L C 2.112 178.971 176.870 -0.017 0.000 1.072 76 L CA 1.814 56.644 54.840 -0.017 0.000 0.755 76 L CB -0.727 41.322 42.059 -0.017 0.000 0.889 76 L HN 0.038 nan 8.230 nan 0.000 0.432 77 K N -0.994 119.397 120.400 -0.015 0.000 2.152 77 K HA -0.124 4.196 4.320 -0.000 0.000 0.206 77 K C 1.916 178.508 176.600 -0.014 0.000 1.048 77 K CA 1.358 57.636 56.287 -0.015 0.000 0.933 77 K CB -0.241 32.251 32.500 -0.013 0.000 0.721 77 K HN 0.393 nan 8.250 nan 0.000 0.447 78 A N 1.407 124.220 122.820 -0.013 0.000 1.903 78 A HA -0.038 4.282 4.320 -0.000 0.000 0.213 78 A C 2.037 179.614 177.584 -0.012 0.000 1.185 78 A CA 0.462 52.492 52.037 -0.011 0.000 0.628 78 A CB -0.230 18.764 19.000 -0.009 0.000 0.830 78 A HN 0.107 nan 8.150 nan 0.000 0.446 79 I N 0.199 120.761 120.570 -0.014 0.000 2.567 79 I HA -0.159 4.011 4.170 -0.000 0.000 0.257 79 I C 2.172 178.278 176.117 -0.019 0.000 1.184 79 I CA 1.489 62.779 61.300 -0.016 0.000 1.451 79 I CB -0.906 37.084 38.000 -0.017 0.000 1.089 79 I HN 0.368 nan 8.210 nan 0.000 0.441 80 G N 0.138 108.926 108.800 -0.020 0.000 2.539 80 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.215 80 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.215 80 G C 1.658 176.546 174.900 -0.019 0.000 1.141 80 G CA 0.377 45.463 45.100 -0.023 0.000 0.806 80 G HN 0.235 nan 8.290 nan 0.000 0.533 81 K N 1.062 121.452 120.400 -0.016 0.000 2.228 81 K HA 0.126 4.446 4.320 -0.000 0.000 0.202 81 K C 2.053 178.646 176.600 -0.011 0.000 1.051 81 K CA 1.095 57.374 56.287 -0.013 0.000 0.960 81 K CB -0.182 32.311 32.500 -0.011 0.000 0.743 81 K HN 0.329 nan 8.250 nan 0.000 0.458 82 E N 0.467 120.661 120.200 -0.011 0.000 2.028 82 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 82 E C 1.809 178.404 176.600 -0.007 0.000 0.988 82 E CA 1.660 58.055 56.400 -0.008 0.000 0.799 82 E CB -0.204 29.491 29.700 -0.008 0.000 0.755 82 E HN 0.459 nan 8.360 nan 0.000 0.447 83 L N -0.467 120.749 121.223 -0.012 0.000 2.313 83 L HA 0.092 4.432 4.340 -0.000 0.000 0.214 83 L C 2.020 178.882 176.870 -0.013 0.000 1.119 83 L CA 1.191 56.023 54.840 -0.013 0.000 0.809 83 L CB -0.214 41.832 42.059 -0.022 0.000 0.933 83 L HN -0.006 nan 8.230 nan 0.000 0.449 84 E N 1.008 121.199 120.200 -0.015 0.000 2.285 84 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 84 E C 1.592 178.187 176.600 -0.008 0.000 0.997 84 E CA 1.028 57.419 56.400 -0.014 0.000 0.845 84 E CB 0.023 29.713 29.700 -0.016 0.000 0.782 84 E HN 0.479 nan 8.360 nan 0.000 0.491 85 D N 0.071 120.467 120.400 -0.006 0.000 2.091 85 D HA -0.163 4.477 4.640 -0.000 0.000 0.199 85 D C 1.714 178.016 176.300 0.003 0.000 0.980 85 D CA 0.976 54.974 54.000 -0.003 0.000 0.831 85 D CB -0.416 40.383 40.800 -0.002 0.000 0.987 85 D HN 0.293 nan 8.370 nan 0.000 0.460 86 Q N 0.906 120.711 119.800 0.008 0.000 2.047 86 Q HA -0.295 4.044 4.340 -0.000 0.000 0.211 86 Q C 2.022 178.039 176.000 0.027 0.000 1.005 86 Q CA 2.188 58.005 55.803 0.022 0.000 0.866 86 Q CB -0.021 28.729 28.738 0.019 0.000 0.938 86 Q HN -0.022 nan 8.270 nan 0.000 0.414 87 K N 0.121 120.529 120.400 0.014 0.000 2.127 87 K HA -0.215 4.105 4.320 -0.000 0.000 0.208 87 K C 1.918 178.524 176.600 0.010 0.000 1.047 87 K CA 2.037 58.332 56.287 0.012 0.000 0.927 87 K CB 0.043 32.542 32.500 -0.002 0.000 0.716 87 K HN 0.103 nan 8.250 nan 0.000 0.450 88 K N -0.189 120.212 120.400 0.002 0.000 2.167 88 K HA -0.126 4.193 4.320 -0.000 0.000 0.203 88 K C 1.932 178.523 176.600 -0.015 0.000 1.052 88 K CA 1.388 57.671 56.287 -0.006 0.000 0.956 88 K CB 0.066 32.560 32.500 -0.009 0.000 0.735 88 K HN 0.378 nan 8.250 nan 0.000 0.451 89 E N 1.682 121.876 120.200 -0.010 0.000 2.047 89 E HA -0.247 4.103 4.350 -0.000 0.000 0.191 89 E C 1.753 178.319 176.600 -0.056 0.000 0.987 89 E CA 1.588 57.969 56.400 -0.031 0.000 0.799 89 E CB -0.210 29.486 29.700 -0.007 0.000 0.752 89 E HN 0.414 nan 8.360 nan 0.000 0.449 90 E N 0.519 120.732 120.200 0.022 0.000 2.106 90 E HA -0.220 4.130 4.350 -0.000 0.000 0.192 90 E C 1.766 178.384 176.600 0.031 0.000 0.984 90 E CA 1.210 57.660 56.400 0.084 0.000 0.806 90 E CB -0.358 29.468 29.700 0.210 0.000 0.750 90 E HN 0.180 nan 8.360 nan 0.000 0.458 91 N N 1.010 119.717 118.700 0.012 0.000 2.149 91 N HA -0.110 4.630 4.740 -0.000 0.000 0.188 91 N C 1.791 177.285 175.510 -0.028 0.000 1.019 91 N CA 1.208 54.259 53.050 0.002 0.000 0.857 91 N CB -0.142 38.344 38.487 -0.002 0.000 0.997 91 N HN 0.294 nan 8.380 nan 0.000 0.426 92 I N 0.465 120.999 120.570 -0.061 0.000 2.206 92 I HA -0.206 3.964 4.170 -0.000 0.000 0.239 92 I C 2.219 178.255 176.117 -0.135 0.000 1.078 92 I CA 0.713 61.962 61.300 -0.085 0.000 1.367 92 I CB -0.294 37.652 38.000 -0.089 0.000 1.078 92 I HN 0.062 nan 8.210 nan 0.000 0.413 93 Q N 0.621 120.274 119.800 -0.245 0.000 2.156 93 Q HA -0.245 4.095 4.340 -0.000 0.000 0.211 93 Q C 2.313 178.177 176.000 -0.226 0.000 0.995 93 Q CA 1.938 57.484 55.803 -0.429 0.000 0.877 93 Q CB -0.480 27.574 28.738 -1.139 0.000 0.920 93 Q HN 0.597 nan 8.270 nan 0.000 0.416 94 I N 0.166 120.696 120.570 -0.067 0.000 2.353 94 I HA -0.211 3.959 4.170 -0.000 0.000 0.248 94 I C 2.381 178.477 176.117 -0.035 0.000 1.119 94 I CA 0.771 62.100 61.300 0.049 0.000 1.417 94 I CB -0.408 37.680 38.000 0.146 0.000 1.078 94 I HN 0.069 nan 8.210 nan 0.000 0.421 95 A N 1.146 123.937 122.820 -0.047 0.000 1.908 95 A HA -0.283 4.037 4.320 -0.000 0.000 0.218 95 A C 2.394 179.932 177.584 -0.076 0.000 1.181 95 A CA 2.131 54.138 52.037 -0.050 0.000 0.627 95 A CB -0.554 18.421 19.000 -0.041 0.000 0.818 95 A HN 0.414 nan 8.150 nan 0.000 0.445 96 K N -0.219 120.123 120.400 -0.097 0.000 2.057 96 K HA -0.065 4.255 4.320 -0.000 0.000 0.206 96 K C 1.769 178.275 176.600 -0.156 0.000 1.050 96 K CA 1.577 57.805 56.287 -0.098 0.000 0.935 96 K CB -0.337 32.110 32.500 -0.088 0.000 0.715 96 K HN 0.465 nan 8.250 nan 0.000 0.439 97 I N 1.145 121.549 120.570 -0.276 0.000 2.454 97 I HA -0.216 3.954 4.170 -0.000 0.000 0.254 97 I C 2.241 178.064 176.117 -0.490 0.000 1.156 97 I CA 1.129 62.057 61.300 -0.619 0.000 1.433 97 I CB -0.190 37.319 38.000 -0.818 0.000 1.082 97 I HN 0.301 nan 8.210 nan 0.000 0.432 98 A N 0.032 122.707 122.820 -0.242 0.000 2.178 98 A HA -0.091 4.229 4.320 -0.000 0.000 0.211 98 A C 2.146 179.684 177.584 -0.077 0.000 1.157 98 A CA 0.750 52.707 52.037 -0.133 0.000 0.780 98 A CB -0.115 18.845 19.000 -0.065 0.000 0.828 98 A HN 0.207 nan 8.150 nan 0.000 0.476 99 K N 0.806 121.159 120.400 -0.079 0.000 2.044 99 K HA -0.021 4.299 4.320 -0.000 0.000 0.204 99 K C 1.450 178.050 176.600 -0.000 0.000 1.049 99 K CA 1.788 58.056 56.287 -0.031 0.000 0.945 99 K CB -0.253 32.230 32.500 -0.028 0.000 0.724 99 K HN 0.430 nan 8.250 nan 0.000 0.440 100 E N 0.212 120.415 120.200 0.004 0.000 2.482 100 E HA -0.027 4.323 4.350 -0.000 0.000 0.196 100 E C -0.310 176.404 176.600 0.190 0.000 1.047 100 E CA 0.110 56.588 56.400 0.130 0.000 0.869 100 E CB 0.278 30.158 29.700 0.301 0.000 0.836 100 E HN 0.049 nan 8.360 nan 0.000 0.520 101 K N -0.384 120.059 120.400 0.072 0.000 3.161 101 K HA -0.185 4.135 4.320 -0.000 0.000 0.270 101 K C -0.621 176.112 176.600 0.222 0.000 1.115 101 K CA 0.517 56.865 56.287 0.102 0.000 0.789 101 K CB -2.082 30.478 32.500 0.101 0.000 1.256 101 K HN 0.411 nan 8.250 nan 0.000 0.492 102 F N -1.796 118.159 119.950 0.007 0.000 2.764 102 F HA 0.384 4.910 4.527 -0.000 0.000 0.310 102 F C 0.454 176.278 175.800 0.040 0.000 1.124 102 F CA -1.029 56.990 58.000 0.030 0.000 1.252 102 F CB 0.407 39.414 39.000 0.012 0.000 1.010 102 F HN -0.067 nan 8.300 nan 0.000 0.518 103 D N 2.181 122.503 120.400 -0.131 0.000 2.688 103 D HA -0.028 4.612 4.640 -0.000 0.000 0.228 103 D C 1.437 177.803 176.300 0.110 0.000 1.116 103 D CA -0.461 53.491 54.000 -0.081 0.000 1.023 103 D CB -0.577 40.172 40.800 -0.085 0.000 1.100 103 D HN 0.428 nan 8.370 nan 0.000 0.487 104 F N 0.270 120.312 119.950 0.154 0.000 2.250 104 F HA -0.107 4.420 4.527 -0.000 0.000 0.301 104 F C 1.297 177.220 175.800 0.205 0.000 1.077 104 F CA 0.712 58.816 58.000 0.174 0.000 1.348 104 F CB -0.529 38.571 39.000 0.167 0.000 1.040 104 F HN 0.143 nan 8.300 nan 0.000 0.509 105 L N 1.094 121.959 121.223 -0.598 0.000 2.362 105 L HA -0.154 4.186 4.340 -0.000 0.000 0.219 105 L C 2.679 179.492 176.870 -0.095 0.000 1.134 105 L CA 1.111 55.642 54.840 -0.515 0.000 0.807 105 L CB -0.818 40.814 42.059 -0.712 0.000 0.927 105 L HN 0.466 nan 8.230 nan 0.000 0.447 106 S N -1.648 114.045 115.700 -0.011 0.000 2.423 106 S HA -0.143 4.327 4.470 -0.000 0.000 0.231 106 S C 1.751 176.391 174.600 0.066 0.000 1.014 106 S CA 1.405 59.626 58.200 0.034 0.000 0.965 106 S CB -0.473 62.754 63.200 0.044 0.000 0.785 106 S HN 0.583 nan 8.310 nan 0.000 0.495 107 T N -2.896 111.728 114.554 0.116 0.000 2.955 107 T HA 0.334 4.684 4.350 -0.000 0.000 0.251 107 T C 0.273 175.051 174.700 0.129 0.000 1.002 107 T CA -0.629 61.537 62.100 0.111 0.000 0.970 107 T CB -0.763 68.175 68.868 0.117 0.000 1.091 107 T HN 0.224 nan 8.240 nan 0.000 0.495 108 F N 4.698 124.693 119.950 0.076 0.000 2.549 108 F HA 0.191 4.718 4.527 -0.000 0.000 0.400 108 F C 0.335 176.166 175.800 0.051 0.000 1.011 108 F CA -0.215 57.847 58.000 0.104 0.000 1.148 108 F CB 0.218 39.317 39.000 0.165 0.000 0.993 108 F HN 0.139 nan 8.300 nan 0.000 0.540 109 K N 4.844 124.876 120.400 -0.613 0.000 2.324 109 K HA 0.498 4.818 4.320 -0.000 0.000 0.253 109 K C -0.101 176.064 176.600 -0.725 0.000 0.932 109 K CA -1.006 55.019 56.287 -0.436 0.000 0.799 109 K CB 2.082 34.447 32.500 -0.226 0.000 1.154 109 K HN 0.328 nan 8.250 nan 0.000 0.425 110 V N 1.307 120.973 119.914 -0.414 0.000 2.548 110 V HA -0.035 4.085 4.120 -0.000 0.000 0.249 110 V C 0.968 176.700 176.094 -0.604 0.000 1.055 110 V CA 1.828 63.897 62.300 -0.385 0.000 1.065 110 V CB 0.047 31.808 31.823 -0.103 0.000 0.681 110 V HN 0.956 nan 8.190 nan 0.000 0.462 111 G N -1.413 107.089 108.800 -0.496 0.000 2.569 111 G HA2 0.531 4.491 3.960 -0.000 0.000 0.300 111 G HA3 0.531 4.491 3.960 -0.000 0.000 0.300 111 G C -1.751 173.017 174.900 -0.220 0.000 1.269 111 G CA -0.559 44.251 45.100 -0.483 0.000 0.959 111 G HN 0.055 nan 8.290 nan 0.000 0.478 112 P HA -0.244 nan 4.420 nan 0.000 0.214 112 P C 1.031 178.292 177.300 -0.064 0.000 1.164 112 P CA 2.963 66.032 63.100 -0.052 0.000 0.942 112 P CB -0.227 31.473 31.700 0.001 0.000 0.791 113 Y N -0.640 119.626 120.300 -0.056 0.000 2.839 113 Y HA 0.413 4.963 4.550 -0.000 0.000 0.361 113 Y C 0.210 176.070 175.900 -0.066 0.000 1.008 113 Y CA -1.166 56.903 58.100 -0.052 0.000 1.534 113 Y CB -1.243 nan 38.460 nan 0.000 1.395 113 Y HN -0.027 nan 8.280 nan 0.000 0.534 114 D N 1.958 122.305 120.400 -0.089 0.000 2.256 114 D HA 0.379 5.018 4.640 -0.000 0.000 0.250 114 D C 0.521 176.774 176.300 -0.078 0.000 1.093 114 D CA -0.073 53.869 54.000 -0.097 0.000 0.882 114 D CB 1.864 42.592 40.800 -0.120 0.000 1.185 114 D HN 0.705 nan 8.370 nan 0.000 0.437 115 L N -0.112 121.063 121.223 -0.081 0.000 2.371 115 L HA 0.517 4.857 4.340 -0.000 0.000 0.272 115 L C -0.499 176.335 176.870 -0.060 0.000 1.124 115 L CA -0.424 54.376 54.840 -0.066 0.000 0.816 115 L CB 0.553 42.570 42.059 -0.071 0.000 1.129 115 L HN 0.211 nan 8.230 nan 0.000 0.448 116 I N 3.416 123.965 120.570 -0.034 0.000 2.362 116 I HA 0.267 4.437 4.170 -0.000 0.000 0.289 116 I C -0.339 175.771 176.117 -0.010 0.000 0.994 116 I CA -0.228 61.066 61.300 -0.010 0.000 1.158 116 I CB 1.691 39.699 38.000 0.012 0.000 1.315 116 I HN 0.707 nan 8.210 nan 0.000 0.451 117 D N 6.448 126.841 120.400 -0.012 0.000 2.233 117 D HA 0.140 4.780 4.640 -0.000 0.000 0.240 117 D C 0.761 177.077 176.300 0.026 0.000 1.074 117 D CA -0.266 53.732 54.000 -0.003 0.000 0.838 117 D CB 1.593 42.378 40.800 -0.025 0.000 1.124 117 D HN 0.564 nan 8.370 nan 0.000 0.475 118 E N 2.383 122.600 120.200 0.029 0.000 2.153 118 E HA -0.158 4.192 4.350 -0.000 0.000 0.194 118 E C 0.691 177.324 176.600 0.055 0.000 0.988 118 E CA 0.935 57.357 56.400 0.036 0.000 0.811 118 E CB 0.362 30.079 29.700 0.029 0.000 0.746 118 E HN 0.568 nan 8.360 nan 0.000 0.466 119 D N 0.690 121.134 120.400 0.073 0.000 2.194 119 D HA -0.025 4.615 4.640 -0.000 0.000 0.204 119 D C 2.101 178.506 176.300 0.176 0.000 0.964 119 D CA 0.596 54.662 54.000 0.109 0.000 0.846 119 D CB 0.114 40.984 40.800 0.116 0.000 0.962 119 D HN 0.199 nan 8.370 nan 0.000 0.490 120 I N 1.249 121.924 120.570 0.175 0.000 2.353 120 I HA -0.203 3.967 4.170 -0.000 0.000 0.248 120 I C 2.438 178.694 176.117 0.231 0.000 1.119 120 I CA 0.731 62.185 61.300 0.258 0.000 1.417 120 I CB -0.016 37.991 38.000 0.013 0.000 1.078 120 I HN -0.110 nan 8.210 nan 0.000 0.421 121 Q N -0.165 119.705 119.800 0.118 0.000 2.119 121 Q HA -0.199 4.141 4.340 -0.000 0.000 0.201 121 Q C 2.127 178.131 176.000 0.006 0.000 0.972 121 Q CA 1.357 57.191 55.803 0.052 0.000 0.847 121 Q CB -0.467 28.286 28.738 0.025 0.000 0.903 121 Q HN 0.377 nan 8.270 nan 0.000 0.433 122 M N 1.496 121.118 119.600 0.037 0.000 2.073 122 M HA -0.191 4.289 4.480 -0.000 0.000 0.258 122 M C 1.793 178.093 176.300 0.000 0.000 1.070 122 M CA 1.817 57.126 55.300 0.015 0.000 1.103 122 M CB -0.329 32.297 32.600 0.043 0.000 1.321 122 M HN -0.001 nan 8.290 nan 0.000 0.405 123 K N -0.412 120.025 120.400 0.063 0.000 2.074 123 K HA -0.175 4.145 4.320 -0.000 0.000 0.209 123 K C 1.940 178.532 176.600 -0.014 0.000 1.048 123 K CA 2.004 58.315 56.287 0.039 0.000 0.926 123 K CB -0.519 32.036 32.500 0.092 0.000 0.713 123 K HN 0.435 nan 8.250 nan 0.000 0.444 124 I N 1.149 121.721 120.570 0.003 0.000 2.226 124 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 124 I C 2.206 178.133 176.117 -0.317 0.000 1.100 124 I CA 1.312 62.543 61.300 -0.116 0.000 1.374 124 I CB -0.222 37.706 38.000 -0.120 0.000 1.057 124 I HN 0.119 nan 8.210 nan 0.000 0.413 125 K N 0.606 120.762 120.400 -0.406 0.000 2.009 125 K HA -0.190 4.130 4.320 -0.000 0.000 0.210 125 K C 2.274 178.578 176.600 -0.494 0.000 1.049 125 K CA 1.382 57.199 56.287 -0.784 0.000 0.929 125 K CB -0.265 31.943 32.500 -0.487 0.000 0.714 125 K HN 0.265 nan 8.250 nan 0.000 0.440 126 R N 0.109 120.491 120.500 -0.197 0.000 2.143 126 R HA -0.203 4.136 4.340 -0.000 0.000 0.239 126 R C 2.723 178.959 176.300 -0.107 0.000 1.126 126 R CA 2.358 58.415 56.100 -0.071 0.000 0.927 126 R CB -1.076 29.200 30.300 -0.041 0.000 0.860 126 R HN 0.427 nan 8.270 nan 0.000 0.433 127 T N 0.156 114.627 114.554 -0.138 0.000 2.812 127 T HA -0.018 4.332 4.350 -0.000 0.000 0.264 127 T C 2.115 176.721 174.700 -0.157 0.000 1.042 127 T CA 0.781 62.805 62.100 -0.127 0.000 1.140 127 T CB -0.097 68.709 68.868 -0.103 0.000 0.870 127 T HN 0.137 nan 8.240 nan 0.000 0.445 128 L N -0.712 120.375 121.223 -0.226 0.000 2.027 128 L HA -0.011 4.329 4.340 -0.000 0.000 0.206 128 L C 2.809 179.621 176.870 -0.096 0.000 1.074 128 L CA 1.482 56.203 54.840 -0.198 0.000 0.745 128 L CB -0.761 41.137 42.059 -0.269 0.000 0.898 128 L HN 0.246 nan 8.230 nan 0.000 0.433 129 Y N -0.136 120.071 120.300 -0.155 0.000 2.274 129 Y HA -0.161 4.389 4.550 -0.000 0.000 0.290 129 Y C 2.961 178.529 175.900 -0.554 0.000 1.145 129 Y CA 0.537 58.510 58.100 -0.211 0.000 1.203 129 Y CB -1.135 37.284 38.460 -0.069 0.000 0.984 129 Y HN 0.107 nan 8.280 nan 0.000 0.533 130 S N -0.334 115.136 115.700 -0.385 0.000 2.348 130 S HA -0.169 4.301 4.470 -0.000 0.000 0.221 130 S C 2.273 176.670 174.600 -0.338 0.000 1.033 130 S CA 1.553 59.428 58.200 -0.542 0.000 1.010 130 S CB -0.414 62.662 63.200 -0.206 0.000 0.891 130 S HN 0.476 nan 8.310 nan 0.000 0.442 131 S N 1.424 117.014 115.700 -0.183 0.000 2.400 131 S HA -0.019 4.451 4.470 -0.000 0.000 0.232 131 S C 1.339 175.882 174.600 -0.094 0.000 1.025 131 S CA 0.799 58.934 58.200 -0.110 0.000 0.993 131 S CB -0.239 62.915 63.200 -0.076 0.000 0.808 131 S HN 0.204 nan 8.310 nan 0.000 0.478 132 L N 1.456 122.618 121.223 -0.102 0.000 2.591 132 L HA 0.187 4.527 4.340 -0.000 0.000 0.228 132 L C -0.027 176.808 176.870 -0.059 0.000 1.133 132 L CA 0.612 55.427 54.840 -0.041 0.000 0.880 132 L CB -1.198 40.883 42.059 0.037 0.000 1.033 132 L HN 0.108 nan 8.230 nan 0.000 0.450 133 D N -1.224 119.077 120.400 -0.165 0.000 2.800 133 D HA -0.288 4.351 4.640 -0.000 0.000 0.232 133 D C 0.549 176.875 176.300 0.044 0.000 1.137 133 D CA 0.616 54.562 54.000 -0.091 0.000 0.718 133 D CB -1.491 39.324 40.800 0.024 0.000 1.084 133 D HN 0.398 nan 8.370 nan 0.000 0.432 134 Y N -2.756 117.599 120.300 0.092 0.000 4.841 134 Y HA -0.387 4.163 4.550 -0.000 0.000 0.223 134 Y C 1.164 177.137 175.900 0.121 0.000 1.002 134 Y CA 1.564 59.712 58.100 0.081 0.000 1.941 134 Y CB -1.721 36.770 38.460 0.051 0.000 1.588 134 Y HN 0.214 nan 8.280 nan 0.000 0.555 135 K N 1.825 122.343 120.400 0.196 0.000 2.451 135 K HA -0.020 4.300 4.320 -0.000 0.000 0.280 135 K C 1.363 178.059 176.600 0.160 0.000 1.020 135 K CA -0.004 56.374 56.287 0.151 0.000 1.008 135 K CB 0.639 33.186 32.500 0.078 0.000 0.917 135 K HN 0.174 nan 8.250 nan 0.000 0.478 136 K N 3.486 123.913 120.400 0.045 0.000 2.026 136 K HA -0.194 4.126 4.320 -0.000 0.000 0.208 136 K C 1.287 177.764 176.600 -0.205 0.000 1.048 136 K CA 1.603 57.675 56.287 -0.359 0.000 0.929 136 K CB 0.238 31.973 32.500 -1.275 0.000 0.713 136 K HN 0.615 nan 8.250 nan 0.000 0.439 137 E N 0.877 120.992 120.200 -0.141 0.000 2.097 137 E HA -0.222 4.128 4.350 -0.000 0.000 0.196 137 E C 1.580 178.175 176.600 -0.009 0.000 1.000 137 E CA 1.250 57.606 56.400 -0.073 0.000 0.804 137 E CB -0.718 28.953 29.700 -0.049 0.000 0.740 137 E HN 0.341 nan 8.360 nan 0.000 0.454 138 N N 0.693 119.406 118.700 0.023 0.000 2.300 138 N HA 0.045 4.784 4.740 -0.000 0.000 0.179 138 N C 2.102 177.653 175.510 0.069 0.000 1.016 138 N CA 0.472 53.548 53.050 0.044 0.000 0.876 138 N CB -0.122 38.392 38.487 0.046 0.000 0.979 138 N HN 0.202 nan 8.380 nan 0.000 0.432 139 I N 1.396 122.044 120.570 0.131 0.000 2.394 139 I HA -0.158 4.011 4.170 -0.000 0.000 0.251 139 I C 2.098 178.310 176.117 0.157 0.000 1.136 139 I CA 0.908 62.353 61.300 0.242 0.000 1.425 139 I CB 0.048 38.245 38.000 0.329 0.000 1.079 139 I HN 0.044 nan 8.210 nan 0.000 0.425 140 E N 0.780 121.022 120.200 0.070 0.000 2.072 140 E HA -0.225 4.125 4.350 -0.000 0.000 0.191 140 E C 2.138 178.678 176.600 -0.100 0.000 0.985 140 E CA 1.046 57.432 56.400 -0.022 0.000 0.801 140 E CB -0.134 29.549 29.700 -0.029 0.000 0.750 140 E HN 0.428 nan 8.360 nan 0.000 0.452 141 K N 0.795 121.162 120.400 -0.055 0.000 2.103 141 K HA -0.087 4.233 4.320 -0.000 0.000 0.207 141 K C 2.256 178.662 176.600 -0.324 0.000 1.048 141 K CA 0.603 56.830 56.287 -0.100 0.000 0.930 141 K CB -0.126 32.400 32.500 0.042 0.000 0.716 141 K HN 0.085 nan 8.250 nan 0.000 0.444 142 L N 1.321 122.414 121.223 -0.216 0.000 2.027 142 L HA -0.224 4.116 4.340 -0.000 0.000 0.206 142 L C 2.468 179.083 176.870 -0.426 0.000 1.074 142 L CA 1.604 56.299 54.840 -0.242 0.000 0.745 142 L CB -0.389 41.654 42.059 -0.027 0.000 0.898 142 L HN 0.222 nan 8.230 nan 0.000 0.433 143 K N 0.384 120.381 120.400 -0.672 0.000 2.044 143 K HA -0.265 4.055 4.320 -0.000 0.000 0.210 143 K C 1.705 178.030 176.600 -0.458 0.000 1.049 143 K CA 2.163 57.843 56.287 -1.011 0.000 0.927 143 K CB -0.104 31.749 32.500 -1.078 0.000 0.713 143 K HN 0.466 nan 8.250 nan 0.000 0.443 144 E N 0.446 120.441 120.200 -0.342 0.000 2.110 144 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 144 E C 2.119 178.568 176.600 -0.251 0.000 0.988 144 E CA 1.356 57.629 56.400 -0.212 0.000 0.804 144 E CB -0.103 29.539 29.700 -0.096 0.000 0.745 144 E HN 0.358 nan 8.360 nan 0.000 0.458 145 I N 0.533 120.827 120.570 -0.460 0.000 2.142 145 I HA -0.256 3.913 4.170 -0.000 0.000 0.240 145 I C 1.988 178.014 176.117 -0.152 0.000 1.078 145 I CA 0.626 61.705 61.300 -0.369 0.000 1.343 145 I CB -0.117 37.629 38.000 -0.425 0.000 1.046 145 I HN 0.133 nan 8.210 nan 0.000 0.405 146 L N 0.380 121.516 121.223 -0.144 0.000 2.042 146 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 146 L C 2.475 179.430 176.870 0.142 0.000 1.076 146 L CA 1.785 56.633 54.840 0.014 0.000 0.749 146 L CB -1.370 40.654 42.059 -0.058 0.000 0.893 146 L HN 0.209 nan 8.230 nan 0.000 0.432 147 E N -0.251 120.001 120.200 0.088 0.000 2.085 147 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 147 E C 2.277 178.934 176.600 0.095 0.000 0.994 147 E CA 1.142 57.606 56.400 0.107 0.000 0.801 147 E CB -0.219 29.510 29.700 0.047 0.000 0.743 147 E HN 0.409 nan 8.360 nan 0.000 0.453 148 I N 0.017 120.626 120.570 0.064 0.000 2.127 148 I HA -0.306 3.863 4.170 -0.000 0.000 0.241 148 I C 2.090 178.282 176.117 0.124 0.000 1.075 148 I CA 1.086 62.436 61.300 0.083 0.000 1.334 148 I CB -0.227 37.817 38.000 0.074 0.000 1.040 148 I HN 0.130 nan 8.210 nan 0.000 0.405 149 L N 0.030 121.327 121.223 0.123 0.000 2.201 149 L HA -0.167 4.173 4.340 -0.000 0.000 0.212 149 L C 2.452 179.510 176.870 0.314 0.000 1.105 149 L CA 1.043 56.004 54.840 0.202 0.000 0.775 149 L CB -0.597 41.505 42.059 0.071 0.000 0.913 149 L HN 0.180 nan 8.230 nan 0.000 0.440 150 K N 0.481 121.040 120.400 0.265 0.000 2.209 150 K HA -0.200 4.120 4.320 -0.000 0.000 0.204 150 K C 2.069 178.826 176.600 0.263 0.000 1.048 150 K CA 1.149 57.633 56.287 0.328 0.000 0.940 150 K CB 0.009 32.641 32.500 0.220 0.000 0.729 150 K HN 0.120 nan 8.250 nan 0.000 0.451 151 K N 0.855 121.351 120.400 0.160 0.000 2.113 151 K HA -0.156 4.164 4.320 -0.000 0.000 0.208 151 K C 0.687 177.278 176.600 -0.015 0.000 1.047 151 K CA 1.032 57.365 56.287 0.078 0.000 0.928 151 K CB -0.102 32.440 32.500 0.070 0.000 0.716 151 K HN 0.080 nan 8.250 nan 0.000 0.446 152 N N -0.867 117.797 118.700 -0.061 0.000 2.469 152 N HA 0.038 4.777 4.740 -0.000 0.000 0.253 152 N C 0.482 175.691 175.510 -0.501 0.000 0.970 152 N CA -0.179 52.699 53.050 -0.286 0.000 0.940 152 N CB 1.117 39.356 38.487 -0.413 0.000 1.128 152 N HN 0.036 nan 8.380 nan 0.000 0.503 153 S N 2.560 117.852 115.700 -0.679 0.000 2.461 153 S HA -0.237 4.233 4.470 -0.000 0.000 0.246 153 S C 1.009 175.231 174.600 -0.630 0.000 1.007 153 S CA 1.137 58.659 58.200 -1.129 0.000 0.976 153 S CB -0.291 62.490 63.200 -0.699 0.000 0.763 153 S HN 0.718 nan 8.310 nan 0.000 0.508 154 E N 0.367 120.296 120.200 -0.452 0.000 2.347 154 E HA -0.100 4.250 4.350 -0.000 0.000 0.196 154 E C 1.214 177.751 176.600 -0.105 0.000 1.008 154 E CA 1.064 57.295 56.400 -0.281 0.000 0.852 154 E CB -0.237 29.284 29.700 -0.298 0.000 0.783 154 E HN 0.870 nan 8.360 nan 0.000 0.505 155 H N -1.466 117.586 119.070 -0.030 0.000 2.551 155 H HA 0.053 4.609 4.556 -0.000 0.000 0.271 155 H C 1.068 176.531 175.328 0.224 0.000 0.984 155 H CA -0.381 55.716 56.048 0.081 0.000 1.164 155 H CB 0.372 30.181 29.762 0.079 0.000 1.437 155 H HN 0.079 nan 8.280 nan 0.000 0.550 156 Y N 1.369 121.748 120.300 0.132 0.000 2.165 156 Y HA -0.248 4.302 4.550 -0.000 0.000 0.286 156 Y C 2.383 178.348 175.900 0.109 0.000 1.155 156 Y CA 1.265 59.428 58.100 0.105 0.000 1.164 156 Y CB -0.741 37.754 38.460 0.058 0.000 0.978 156 Y HN 0.340 nan 8.280 nan 0.000 0.513 157 N N -0.050 118.806 118.700 0.262 0.000 2.058 157 N HA -0.175 4.564 4.740 -0.000 0.000 0.191 157 N C 1.743 177.341 175.510 0.146 0.000 1.037 157 N CA 1.142 54.292 53.050 0.167 0.000 0.848 157 N CB -0.382 38.175 38.487 0.117 0.000 1.021 157 N HN 0.101 nan 8.380 nan 0.000 0.422 158 I N 0.737 121.393 120.570 0.143 0.000 2.454 158 I HA -0.089 4.081 4.170 -0.000 0.000 0.254 158 I C 1.577 177.754 176.117 0.101 0.000 1.156 158 I CA 0.904 62.267 61.300 0.106 0.000 1.433 158 I CB -0.333 37.718 38.000 0.086 0.000 1.082 158 I HN 0.341 nan 8.210 nan 0.000 0.432 159 I N -0.220 120.432 120.570 0.136 0.000 2.286 159 I HA -0.163 4.007 4.170 -0.000 0.000 0.245 159 I C 2.491 178.657 176.117 0.082 0.000 1.104 159 I CA 1.257 62.626 61.300 0.114 0.000 1.397 159 I CB -0.992 37.120 38.000 0.186 0.000 1.072 159 I HN 0.301 nan 8.210 nan 0.000 0.417 160 G N 0.972 109.855 108.800 0.139 0.000 2.418 160 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.217 160 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.217 160 G C 1.747 176.752 174.900 0.176 0.000 1.158 160 G CA 0.292 45.513 45.100 0.201 0.000 0.771 160 G HN 0.269 nan 8.290 nan 0.000 0.545 161 R N -0.285 120.306 120.500 0.151 0.000 2.105 161 R HA -0.067 4.273 4.340 -0.000 0.000 0.239 161 R C 2.460 178.847 176.300 0.145 0.000 1.135 161 R CA 1.294 57.497 56.100 0.172 0.000 0.967 161 R CB -0.681 29.691 30.300 0.120 0.000 0.861 161 R HN 0.443 nan 8.270 nan 0.000 0.442 162 L N 0.642 121.902 121.223 0.062 0.000 2.044 162 L HA -0.063 4.277 4.340 -0.000 0.000 0.205 162 L C 2.009 178.844 176.870 -0.058 0.000 1.075 162 L CA 1.534 56.377 54.840 0.005 0.000 0.747 162 L CB -0.199 41.846 42.059 -0.024 0.000 0.903 162 L HN -0.041 nan 8.230 nan 0.000 0.435 163 I N -1.338 119.138 120.570 -0.156 0.000 2.333 163 I HA -0.166 4.004 4.170 -0.000 0.000 0.246 163 I C 2.018 177.902 176.117 -0.388 0.000 1.106 163 I CA 1.428 62.502 61.300 -0.377 0.000 1.411 163 I CB -0.989 36.637 38.000 -0.624 0.000 1.082 163 I HN 0.259 nan 8.210 nan 0.000 0.420 164 Y N -1.249 119.112 120.300 0.101 0.000 2.347 164 Y HA -0.063 4.487 4.550 -0.000 0.000 0.274 164 Y C 2.798 178.859 175.900 0.268 0.000 1.124 164 Y CA 0.814 58.992 58.100 0.130 0.000 1.208 164 Y CB -0.781 37.666 38.460 -0.021 0.000 1.142 164 Y HN 0.039 nan 8.280 nan 0.000 0.506 165 H N 0.565 119.815 119.070 0.300 0.000 2.394 165 H HA -0.185 4.371 4.556 -0.000 0.000 0.297 165 H C 1.547 176.994 175.328 0.198 0.000 1.113 165 H CA 2.428 58.623 56.048 0.244 0.000 1.277 165 H CB -0.233 29.620 29.762 0.152 0.000 1.370 165 H HN 0.306 nan 8.280 nan 0.000 0.506 166 I N -1.929 118.678 120.570 0.062 0.000 2.962 166 I HA -0.094 4.076 4.170 -0.000 0.000 0.246 166 I C 2.307 178.414 176.117 -0.017 0.000 1.091 166 I CA 0.714 61.991 61.300 -0.038 0.000 1.469 166 I CB -0.183 37.822 38.000 0.008 0.000 1.324 166 I HN 0.101 nan 8.210 nan 0.000 0.461 167 S N 0.437 116.142 115.700 0.008 0.000 2.368 167 S HA -0.228 4.242 4.470 -0.000 0.000 0.225 167 S C 1.564 176.185 174.600 0.035 0.000 1.030 167 S CA 1.595 59.783 58.200 -0.019 0.000 0.999 167 S CB -0.400 62.754 63.200 -0.077 0.000 0.844 167 S HN 0.588 nan 8.310 nan 0.000 0.459 168 W N 2.347 123.619 121.300 -0.047 0.000 2.480 168 W HA 0.145 4.805 4.660 -0.000 0.000 0.299 168 W C 2.260 178.791 176.519 0.021 0.000 1.187 168 W CA 0.880 58.227 57.345 0.003 0.000 1.347 168 W CB -0.996 28.505 29.460 0.068 0.000 1.121 168 W HN 0.234 nan 8.180 nan 0.000 0.533 169 G N 1.579 110.402 108.800 0.039 0.000 2.505 169 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.220 169 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.220 169 G C 1.448 176.197 174.900 -0.252 0.000 1.145 169 G CA 1.355 46.337 45.100 -0.196 0.000 0.761 169 G HN 0.266 nan 8.290 nan 0.000 0.571 170 I N 0.454 120.918 120.570 -0.178 0.000 2.252 170 I HA -0.085 4.085 4.170 -0.000 0.000 0.245 170 I C 2.789 178.805 176.117 -0.169 0.000 1.102 170 I CA 1.130 62.343 61.300 -0.146 0.000 1.385 170 I CB -0.607 37.330 38.000 -0.105 0.000 1.064 170 I HN 0.216 nan 8.210 nan 0.000 0.414 171 Q N -0.673 119.005 119.800 -0.203 0.000 2.119 171 Q HA -0.194 4.146 4.340 -0.000 0.000 0.201 171 Q C 2.151 178.014 176.000 -0.229 0.000 0.972 171 Q CA 1.209 56.899 55.803 -0.188 0.000 0.847 171 Q CB -0.666 27.974 28.738 -0.163 0.000 0.903 171 Q HN 0.379 nan 8.270 nan 0.000 0.433 172 F N 2.034 121.613 119.950 -0.619 0.000 2.095 172 F HA -0.233 4.293 4.527 -0.000 0.000 0.298 172 F C 2.306 177.895 175.800 -0.352 0.000 1.104 172 F CA 1.674 59.290 58.000 -0.639 0.000 1.232 172 F CB -0.091 38.190 39.000 -1.199 0.000 0.987 172 F HN 0.113 nan 8.300 nan 0.000 0.475 173 Q N -0.003 119.672 119.800 -0.208 0.000 2.050 173 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 173 Q C 2.392 178.282 176.000 -0.184 0.000 0.980 173 Q CA 2.082 57.775 55.803 -0.184 0.000 0.840 173 Q CB -0.299 28.372 28.738 -0.112 0.000 0.898 173 Q HN 0.459 nan 8.270 nan 0.000 0.424 174 I N 0.793 121.267 120.570 -0.159 0.000 2.194 174 I HA -0.328 3.842 4.170 -0.000 0.000 0.246 174 I C 2.489 178.517 176.117 -0.147 0.000 1.093 174 I CA 1.547 62.769 61.300 -0.130 0.000 1.355 174 I CB -0.395 37.542 38.000 -0.106 0.000 1.046 174 I HN 0.374 nan 8.210 nan 0.000 0.413 175 E N 1.046 121.128 120.200 -0.197 0.000 2.107 175 E HA -0.304 4.046 4.350 -0.000 0.000 0.191 175 E C 2.198 178.666 176.600 -0.219 0.000 0.982 175 E CA 1.200 57.483 56.400 -0.195 0.000 0.809 175 E CB -0.048 29.525 29.700 -0.211 0.000 0.756 175 E HN 0.519 nan 8.360 nan 0.000 0.459 176 Q N 0.434 120.056 119.800 -0.297 0.000 2.084 176 Q HA -0.196 4.144 4.340 -0.000 0.000 0.202 176 Q C 1.751 177.658 176.000 -0.154 0.000 0.978 176 Q CA 1.934 57.588 55.803 -0.249 0.000 0.844 176 Q CB -0.055 28.509 28.738 -0.291 0.000 0.898 176 Q HN 0.211 nan 8.270 nan 0.000 0.426 177 N N 0.378 118.996 118.700 -0.137 0.000 2.058 177 N HA -0.146 4.594 4.740 -0.000 0.000 0.191 177 N C 1.570 177.032 175.510 -0.080 0.000 1.037 177 N CA 1.004 53.998 53.050 -0.094 0.000 0.848 177 N CB -0.464 37.973 38.487 -0.083 0.000 1.021 177 N HN 0.220 nan 8.380 nan 0.000 0.422 178 L N 2.066 123.238 121.223 -0.085 0.000 2.081 178 L HA -0.123 4.217 4.340 -0.000 0.000 0.212 178 L C 2.297 179.128 176.870 -0.064 0.000 1.080 178 L CA 1.529 56.328 54.840 -0.068 0.000 0.754 178 L CB -1.120 40.898 42.059 -0.069 0.000 0.893 178 L HN 0.313 nan 8.230 nan 0.000 0.433 179 E N -0.270 119.882 120.200 -0.080 0.000 2.047 179 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 179 E C 2.349 178.915 176.600 -0.057 0.000 0.987 179 E CA 0.963 57.321 56.400 -0.070 0.000 0.799 179 E CB -0.126 29.521 29.700 -0.088 0.000 0.752 179 E HN 0.466 nan 8.360 nan 0.000 0.449 180 L N 0.598 121.784 121.223 -0.061 0.000 2.189 180 L HA -0.207 4.133 4.340 -0.000 0.000 0.214 180 L C 2.560 179.407 176.870 -0.038 0.000 1.097 180 L CA 0.902 55.713 54.840 -0.048 0.000 0.764 180 L CB -0.269 41.761 42.059 -0.049 0.000 0.900 180 L HN 0.195 nan 8.230 nan 0.000 0.436 181 I N -1.192 119.354 120.570 -0.040 0.000 2.339 181 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 181 I C 2.598 178.698 176.117 -0.029 0.000 1.096 181 I CA 0.843 62.124 61.300 -0.032 0.000 1.408 181 I CB -0.140 37.840 38.000 -0.032 0.000 1.092 181 I HN 0.250 nan 8.210 nan 0.000 0.423 182 Q N 0.996 120.777 119.800 -0.032 0.000 2.170 182 Q HA -0.267 4.073 4.340 -0.000 0.000 0.203 182 Q C 1.832 177.817 176.000 -0.024 0.000 0.976 182 Q CA 1.810 57.596 55.803 -0.027 0.000 0.858 182 Q CB -0.076 28.644 28.738 -0.030 0.000 0.907 182 Q HN 0.378 nan 8.270 nan 0.000 0.433 183 N N -0.317 118.367 118.700 -0.027 0.000 2.396 183 N HA -0.004 4.736 4.740 -0.000 0.000 0.180 183 N C -0.569 174.930 175.510 -0.019 0.000 1.028 183 N CA 1.184 54.220 53.050 -0.023 0.000 0.893 183 N CB 0.429 38.901 38.487 -0.026 0.000 0.967 183 N HN 0.317 nan 8.380 nan 0.000 0.440 184 G N -0.958 107.830 108.800 -0.020 0.000 3.305 184 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.649 184 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.649 184 G C 0.481 175.371 174.900 -0.017 0.000 1.255 184 G CA -0.274 44.816 45.100 -0.017 0.000 1.137 184 G HN 0.435 nan 8.290 nan 0.000 0.535 185 V N 0.300 120.204 119.914 -0.017 0.000 2.809 185 V HA -0.032 4.088 4.120 -0.000 0.000 0.256 185 V C 2.495 178.580 176.094 -0.014 0.000 1.080 185 V CA 2.247 64.537 62.300 -0.016 0.000 1.102 185 V CB -0.191 31.622 31.823 -0.016 0.000 0.705 185 V HN 0.905 nan 8.190 nan 0.000 0.475 186 E N 2.352 122.545 120.200 -0.012 0.000 2.204 186 E HA -0.264 4.086 4.350 -0.000 0.000 0.194 186 E C 1.286 177.880 176.600 -0.010 0.000 0.989 186 E CA 1.891 58.285 56.400 -0.010 0.000 0.824 186 E CB -0.966 28.729 29.700 -0.009 0.000 0.756 186 E HN 0.779 nan 8.360 nan 0.000 0.477 187 N N 0.145 118.838 118.700 -0.011 0.000 2.434 187 N HA 0.103 4.843 4.740 -0.000 0.000 0.196 187 N C -0.756 174.747 175.510 -0.012 0.000 1.183 187 N CA -0.122 52.922 53.050 -0.011 0.000 0.849 187 N CB 0.142 38.622 38.487 -0.012 0.000 0.992 187 N HN 0.004 nan 8.380 nan 0.000 0.460 188 L N 0.208 121.424 121.223 -0.012 0.000 2.346 188 L HA 0.317 4.657 4.340 -0.000 0.000 0.276 188 L C 0.327 177.191 176.870 -0.010 0.000 1.006 188 L CA -0.713 54.120 54.840 -0.012 0.000 0.817 188 L CB 1.639 43.689 42.059 -0.015 0.000 1.272 188 L HN -0.064 nan 8.230 nan 0.000 0.421 189 S N 2.006 117.700 115.700 -0.009 0.000 2.576 189 S HA 0.060 4.530 4.470 -0.000 0.000 0.272 189 S C 1.097 175.693 174.600 -0.008 0.000 1.352 189 S CA 0.396 58.591 58.200 -0.008 0.000 1.021 189 S CB 0.799 63.995 63.200 -0.007 0.000 0.887 189 S HN 0.683 nan 8.310 nan 0.000 0.542 190 Q N 1.665 121.461 119.800 -0.007 0.000 2.096 190 Q HA -0.126 4.214 4.340 -0.000 0.000 0.204 190 Q C 1.742 177.738 176.000 -0.007 0.000 0.982 190 Q CA 2.103 57.902 55.803 -0.007 0.000 0.850 190 Q CB -0.494 28.241 28.738 -0.006 0.000 0.901 190 Q HN 0.832 nan 8.270 nan 0.000 0.422 191 E N 0.512 120.708 120.200 -0.006 0.000 2.347 191 E HA -0.157 4.193 4.350 -0.000 0.000 0.196 191 E C 1.531 178.126 176.600 -0.008 0.000 1.008 191 E CA 0.774 57.171 56.400 -0.006 0.000 0.852 191 E CB 0.148 29.845 29.700 -0.005 0.000 0.783 191 E HN 0.644 nan 8.360 nan 0.000 0.505 192 E N -0.457 119.738 120.200 -0.009 0.000 2.122 192 E HA -0.031 4.319 4.350 -0.000 0.000 0.190 192 E C 2.080 178.672 176.600 -0.014 0.000 0.977 192 E CA 0.477 56.871 56.400 -0.011 0.000 0.820 192 E CB 0.180 29.873 29.700 -0.012 0.000 0.770 192 E HN 0.025 nan 8.360 nan 0.000 0.462 193 S N 0.882 116.575 115.700 -0.013 0.000 2.402 193 S HA -0.086 4.384 4.470 -0.000 0.000 0.229 193 S C 1.745 176.337 174.600 -0.013 0.000 1.021 193 S CA 0.822 59.013 58.200 -0.014 0.000 0.974 193 S CB 0.009 63.202 63.200 -0.012 0.000 0.800 193 S HN 0.154 nan 8.310 nan 0.000 0.484 194 K N 0.951 121.345 120.400 -0.011 0.000 2.057 194 K HA 0.025 4.345 4.320 -0.000 0.000 0.206 194 K C 2.390 178.984 176.600 -0.011 0.000 1.050 194 K CA 1.218 57.499 56.287 -0.010 0.000 0.935 194 K CB -0.203 32.293 32.500 -0.008 0.000 0.715 194 K HN 0.187 nan 8.250 nan 0.000 0.439 195 S N 1.608 117.301 115.700 -0.012 0.000 2.368 195 S HA -0.070 4.400 4.470 -0.000 0.000 0.224 195 S C 1.806 176.396 174.600 -0.017 0.000 1.029 195 S CA 0.628 58.820 58.200 -0.012 0.000 0.988 195 S CB -0.173 63.020 63.200 -0.011 0.000 0.838 195 S HN 0.255 nan 8.310 nan 0.000 0.462 196 L N 1.066 122.277 121.223 -0.020 0.000 1.990 196 L HA -0.157 4.183 4.340 -0.000 0.000 0.213 196 L C 2.359 179.214 176.870 -0.025 0.000 1.072 196 L CA 1.651 56.476 54.840 -0.026 0.000 0.755 196 L CB -0.532 41.511 42.059 -0.027 0.000 0.889 196 L HN 0.318 nan 8.230 nan 0.000 0.432 197 L N 0.126 121.336 121.223 -0.020 0.000 1.989 197 L HA -0.302 4.038 4.340 -0.000 0.000 0.211 197 L C 2.693 179.552 176.870 -0.018 0.000 1.071 197 L CA 2.536 57.364 54.840 -0.019 0.000 0.749 197 L CB -0.562 41.488 42.059 -0.015 0.000 0.890 197 L HN 0.426 nan 8.230 nan 0.000 0.431 198 M N -1.807 117.783 119.600 -0.015 0.000 2.175 198 M HA -0.238 4.242 4.480 -0.000 0.000 0.264 198 M C 2.243 178.534 176.300 -0.016 0.000 1.063 198 M CA 1.836 57.127 55.300 -0.014 0.000 1.119 198 M CB -0.445 32.148 32.600 -0.010 0.000 1.377 198 M HN 0.376 nan 8.290 nan 0.000 0.415 199 Q N 0.765 120.553 119.800 -0.019 0.000 2.050 199 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 199 Q C 2.080 178.063 176.000 -0.030 0.000 0.980 199 Q CA 2.176 57.964 55.803 -0.024 0.000 0.840 199 Q CB -0.216 28.506 28.738 -0.027 0.000 0.898 199 Q HN 0.700 nan 8.270 nan 0.000 0.424 200 I N 0.558 121.109 120.570 -0.032 0.000 2.163 200 I HA -0.340 3.830 4.170 -0.000 0.000 0.243 200 I C 2.193 178.293 176.117 -0.029 0.000 1.085 200 I CA 1.440 62.719 61.300 -0.035 0.000 1.347 200 I CB -0.292 37.689 38.000 -0.033 0.000 1.044 200 I HN 0.167 nan 8.210 nan 0.000 0.408 201 K N 0.701 121.087 120.400 -0.023 0.000 2.103 201 K HA -0.138 4.182 4.320 -0.000 0.000 0.207 201 K C 2.197 178.786 176.600 -0.019 0.000 1.048 201 K CA 1.839 58.114 56.287 -0.019 0.000 0.930 201 K CB -0.150 32.341 32.500 -0.015 0.000 0.716 201 K HN 0.333 nan 8.250 nan 0.000 0.444 202 S N 1.154 116.842 115.700 -0.019 0.000 2.383 202 S HA -0.121 4.348 4.470 -0.000 0.000 0.227 202 S C 1.579 176.164 174.600 -0.024 0.000 1.026 202 S CA 1.251 59.440 58.200 -0.018 0.000 0.981 202 S CB -0.469 62.722 63.200 -0.015 0.000 0.818 202 S HN 0.367 nan 8.310 nan 0.000 0.472 203 N N 1.636 120.317 118.700 -0.032 0.000 2.120 203 N HA 0.008 4.748 4.740 -0.000 0.000 0.188 203 N C 1.689 177.177 175.510 -0.037 0.000 1.024 203 N CA 1.174 54.199 53.050 -0.041 0.000 0.852 203 N CB -0.362 38.093 38.487 -0.052 0.000 1.003 203 N HN 0.294 nan 8.380 nan 0.000 0.424 204 L N 1.194 122.398 121.223 -0.031 0.000 2.042 204 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 204 L C 2.522 179.379 176.870 -0.022 0.000 1.076 204 L CA 1.256 56.080 54.840 -0.026 0.000 0.749 204 L CB -0.441 41.606 42.059 -0.021 0.000 0.893 204 L HN 0.290 nan 8.230 nan 0.000 0.432 205 E N 0.663 120.852 120.200 -0.019 0.000 2.077 205 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 205 E C 2.286 178.876 176.600 -0.017 0.000 0.989 205 E CA 1.082 57.473 56.400 -0.015 0.000 0.800 205 E CB 0.002 29.695 29.700 -0.012 0.000 0.746 205 E HN 0.369 nan 8.360 nan 0.000 0.452 206 I N 1.204 121.761 120.570 -0.022 0.000 2.127 206 I HA -0.334 3.836 4.170 -0.000 0.000 0.241 206 I C 2.407 178.507 176.117 -0.028 0.000 1.075 206 I CA 1.464 62.750 61.300 -0.024 0.000 1.334 206 I CB -0.145 37.835 38.000 -0.033 0.000 1.040 206 I HN 0.044 nan 8.210 nan 0.000 0.405 207 K N -0.185 120.195 120.400 -0.034 0.000 2.107 207 K HA -0.347 3.973 4.320 -0.000 0.000 0.211 207 K C 2.167 178.749 176.600 -0.030 0.000 1.049 207 K CA 2.170 58.435 56.287 -0.037 0.000 0.927 207 K CB -0.289 32.189 32.500 -0.036 0.000 0.714 207 K HN 0.422 nan 8.250 nan 0.000 0.452 208 Q N 0.477 120.264 119.800 -0.023 0.000 2.083 208 Q HA -0.119 4.221 4.340 -0.000 0.000 0.198 208 Q C 2.057 178.048 176.000 -0.015 0.000 0.969 208 Q CA 1.066 56.858 55.803 -0.017 0.000 0.838 208 Q CB 0.188 28.918 28.738 -0.012 0.000 0.900 208 Q HN 0.207 nan 8.270 nan 0.000 0.436 209 R N 0.181 120.673 120.500 -0.014 0.000 2.096 209 R HA -0.194 4.146 4.340 -0.000 0.000 0.240 209 R C 2.380 178.673 176.300 -0.012 0.000 1.139 209 R CA 1.299 57.393 56.100 -0.010 0.000 0.952 209 R CB -0.832 29.464 30.300 -0.007 0.000 0.854 209 R HN 0.294 nan 8.270 nan 0.000 0.436 210 L N 1.723 122.935 121.223 -0.018 0.000 2.017 210 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 210 L C 2.431 179.287 176.870 -0.025 0.000 1.073 210 L CA 1.835 56.661 54.840 -0.023 0.000 0.745 210 L CB -0.460 41.580 42.059 -0.033 0.000 0.894 210 L HN 0.030 nan 8.230 nan 0.000 0.432 211 K N -0.613 119.770 120.400 -0.028 0.000 2.074 211 K HA -0.216 4.104 4.320 -0.000 0.000 0.209 211 K C 2.008 178.598 176.600 -0.017 0.000 1.048 211 K CA 1.542 57.813 56.287 -0.027 0.000 0.926 211 K CB -0.014 32.469 32.500 -0.028 0.000 0.713 211 K HN 0.311 nan 8.250 nan 0.000 0.444 212 K N -0.463 119.930 120.400 -0.012 0.000 2.365 212 K HA -0.042 4.278 4.320 -0.000 0.000 0.199 212 K C 1.784 178.381 176.600 -0.004 0.000 1.045 212 K CA 1.144 57.427 56.287 -0.006 0.000 0.962 212 K CB 0.202 32.700 32.500 -0.004 0.000 0.759 212 K HN 0.217 nan 8.250 nan 0.000 0.469 213 T N 1.438 115.988 114.554 -0.007 0.000 2.976 213 T HA 0.017 4.367 4.350 -0.000 0.000 0.257 213 T C 1.712 176.408 174.700 -0.007 0.000 1.051 213 T CA 0.219 62.316 62.100 -0.005 0.000 1.141 213 T CB 0.098 68.963 68.868 -0.005 0.000 0.881 213 T HN -0.034 nan 8.240 nan 0.000 0.461 214 L N 2.190 123.406 121.223 -0.013 0.000 2.093 214 L HA 0.023 4.363 4.340 -0.000 0.000 0.208 214 L C 2.310 179.178 176.870 -0.004 0.000 1.085 214 L CA 1.414 56.245 54.840 -0.014 0.000 0.755 214 L CB -1.669 40.377 42.059 -0.022 0.000 0.904 214 L HN 0.227 nan 8.230 nan 0.000 0.435 215 N N 0.147 118.846 118.700 -0.002 0.000 2.061 215 N HA -0.254 4.486 4.740 -0.000 0.000 0.193 215 N C 1.865 177.383 175.510 0.013 0.000 1.030 215 N CA 1.631 54.684 53.050 0.006 0.000 0.856 215 N CB 0.080 38.569 38.487 0.004 0.000 1.023 215 N HN 0.261 nan 8.380 nan 0.000 0.424 216 E N -0.602 119.604 120.200 0.010 0.000 2.047 216 E HA -0.069 4.281 4.350 -0.000 0.000 0.191 216 E C 1.725 178.338 176.600 0.022 0.000 0.987 216 E CA 1.614 58.022 56.400 0.014 0.000 0.799 216 E CB -0.665 29.040 29.700 0.010 0.000 0.752 216 E HN 0.323 nan 8.360 nan 0.000 0.449 217 T N 0.742 115.305 114.554 0.015 0.000 2.685 217 T HA -0.204 4.146 4.350 -0.000 0.000 0.268 217 T C 1.668 176.395 174.700 0.046 0.000 1.034 217 T CA 1.541 63.650 62.100 0.016 0.000 1.149 217 T CB -0.318 68.544 68.868 -0.011 0.000 0.860 217 T HN 0.068 nan 8.240 nan 0.000 0.449 218 L N 1.037 122.286 121.223 0.044 0.000 2.156 218 L HA 0.042 4.382 4.340 -0.000 0.000 0.208 218 L C 2.474 179.403 176.870 0.099 0.000 1.095 218 L CA 1.359 56.249 54.840 0.085 0.000 0.770 218 L CB -0.467 41.626 42.059 0.056 0.000 0.914 218 L HN 0.300 nan 8.230 nan 0.000 0.439 219 K N -0.879 119.556 120.400 0.058 0.000 2.217 219 K HA -0.072 4.247 4.320 -0.000 0.000 0.202 219 K C 1.751 178.375 176.600 0.039 0.000 1.051 219 K CA 1.253 57.564 56.287 0.040 0.000 0.952 219 K CB -0.107 32.406 32.500 0.022 0.000 0.736 219 K HN 0.142 nan 8.250 nan 0.000 0.453 220 V N 0.827 120.775 119.914 0.056 0.000 2.407 220 V HA -0.197 3.923 4.120 -0.000 0.000 0.245 220 V C 2.184 178.326 176.094 0.079 0.000 1.041 220 V CA 1.518 63.849 62.300 0.053 0.000 1.040 220 V CB -0.683 31.171 31.823 0.051 0.000 0.671 220 V HN 0.351 nan 8.190 nan 0.000 0.455 221 Y N 1.676 121.965 120.300 -0.017 0.000 2.145 221 Y HA -0.236 4.314 4.550 -0.000 0.000 0.286 221 Y C 2.308 178.196 175.900 -0.019 0.000 1.145 221 Y CA 2.056 60.144 58.100 -0.020 0.000 1.148 221 Y CB -0.664 37.782 38.460 -0.024 0.000 0.981 221 Y HN 0.347 nan 8.280 nan 0.000 0.507 222 N N -0.490 118.180 118.700 -0.049 0.000 2.043 222 N HA -0.298 4.442 4.740 -0.000 0.000 0.193 222 N C 1.863 177.284 175.510 -0.148 0.000 1.037 222 N CA 1.230 54.199 53.050 -0.135 0.000 0.851 222 N CB -0.298 38.175 38.487 -0.023 0.000 1.027 222 N HN 0.318 nan 8.380 nan 0.000 0.422 223 Q N 1.592 121.344 119.800 -0.080 0.000 2.045 223 Q HA -0.163 4.177 4.340 -0.000 0.000 0.206 223 Q C 1.324 177.267 176.000 -0.095 0.000 0.991 223 Q CA 1.829 57.592 55.803 -0.067 0.000 0.851 223 Q CB -0.375 28.343 28.738 -0.033 0.000 0.911 223 Q HN 0.395 nan 8.270 nan 0.000 0.418 224 N N -1.402 117.229 118.700 -0.114 0.000 2.043 224 N HA -0.167 4.573 4.740 -0.000 0.000 0.193 224 N C 1.662 177.068 175.510 -0.173 0.000 1.037 224 N CA 1.624 54.602 53.050 -0.119 0.000 0.851 224 N CB -0.264 38.165 38.487 -0.097 0.000 1.027 224 N HN 0.275 nan 8.380 nan 0.000 0.422 225 T N 0.986 115.354 114.554 -0.310 0.000 2.685 225 T HA -0.241 4.109 4.350 -0.000 0.000 0.268 225 T C 1.864 176.461 174.700 -0.172 0.000 1.034 225 T CA 1.284 63.203 62.100 -0.302 0.000 1.149 225 T CB -0.243 68.359 68.868 -0.445 0.000 0.860 225 T HN 0.306 nan 8.240 nan 0.000 0.449 226 Q N 0.137 119.852 119.800 -0.142 0.000 2.020 226 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 226 Q C 2.049 178.009 176.000 -0.068 0.000 0.982 226 Q CA 1.587 57.336 55.803 -0.090 0.000 0.838 226 Q CB -0.054 28.641 28.738 -0.072 0.000 0.899 226 Q HN 0.456 nan 8.270 nan 0.000 0.423 227 D N 0.191 120.554 120.400 -0.063 0.000 2.104 227 D HA -0.176 4.464 4.640 -0.000 0.000 0.194 227 D C 1.607 177.885 176.300 -0.037 0.000 0.994 227 D CA 0.950 54.925 54.000 -0.040 0.000 0.830 227 D CB -0.509 40.270 40.800 -0.035 0.000 0.959 227 D HN 0.211 nan 8.370 nan 0.000 0.452 228 N N 0.979 119.647 118.700 -0.054 0.000 2.166 228 N HA -0.165 4.575 4.740 -0.000 0.000 0.186 228 N C 1.584 177.067 175.510 -0.046 0.000 1.019 228 N CA 0.854 53.875 53.050 -0.048 0.000 0.856 228 N CB -0.046 38.402 38.487 -0.064 0.000 0.993 228 N HN 0.294 nan 8.380 nan 0.000 0.426 229 E N 0.537 120.702 120.200 -0.059 0.000 2.051 229 E HA -0.190 4.160 4.350 -0.000 0.000 0.192 229 E C 1.828 178.409 176.600 -0.032 0.000 0.991 229 E CA 0.884 57.249 56.400 -0.058 0.000 0.799 229 E CB -0.051 29.609 29.700 -0.067 0.000 0.748 229 E HN 0.296 nan 8.360 nan 0.000 0.449 230 K N 0.700 121.088 120.400 -0.021 0.000 2.009 230 K HA -0.195 4.125 4.320 -0.000 0.000 0.210 230 K C 2.220 178.838 176.600 0.029 0.000 1.049 230 K CA 1.477 57.764 56.287 0.001 0.000 0.929 230 K CB -0.257 32.242 32.500 -0.002 0.000 0.714 230 K HN 0.099 nan 8.250 nan 0.000 0.440 231 I N 1.104 121.691 120.570 0.028 0.000 2.179 231 I HA -0.308 3.862 4.170 -0.000 0.000 0.242 231 I C 2.320 178.500 176.117 0.106 0.000 1.088 231 I CA 0.712 62.048 61.300 0.059 0.000 1.357 231 I CB -0.248 37.772 38.000 0.034 0.000 1.051 231 I HN 0.141 nan 8.210 nan 0.000 0.409 232 L N 0.619 121.881 121.223 0.065 0.000 2.017 232 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 232 L C 2.626 179.601 176.870 0.175 0.000 1.073 232 L CA 2.213 57.110 54.840 0.095 0.000 0.745 232 L CB -1.346 40.699 42.059 -0.024 0.000 0.894 232 L HN 0.252 nan 8.230 nan 0.000 0.432 233 A N -0.397 122.466 122.820 0.071 0.000 1.902 233 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 233 A C 2.196 179.897 177.584 0.195 0.000 1.181 233 A CA 1.645 53.730 52.037 0.079 0.000 0.623 233 A CB -0.646 18.363 19.000 0.016 0.000 0.818 233 A HN 0.639 nan 8.150 nan 0.000 0.443 234 E N -0.690 119.610 120.200 0.168 0.000 2.268 234 E HA -0.282 4.067 4.350 -0.000 0.000 0.195 234 E C 1.707 178.446 176.600 0.233 0.000 0.995 234 E CA 1.490 57.986 56.400 0.161 0.000 0.836 234 E CB -0.525 29.238 29.700 0.104 0.000 0.763 234 E HN 0.868 nan 8.360 nan 0.000 0.491 235 H N -0.727 118.486 119.070 0.238 0.000 2.403 235 H HA -0.038 4.518 4.556 -0.000 0.000 0.298 235 H C 1.484 177.047 175.328 0.392 0.000 1.059 235 H CA 1.570 57.808 56.048 0.317 0.000 1.363 235 H CB -0.134 29.806 29.762 0.297 0.000 1.410 235 H HN 0.114 nan 8.280 nan 0.000 0.528 236 F N 1.213 121.374 119.950 0.351 0.000 2.113 236 F HA -0.070 4.457 4.527 -0.000 0.000 0.297 236 F C 1.310 177.230 175.800 0.200 0.000 1.103 236 F CA 1.444 59.679 58.000 0.392 0.000 1.248 236 F CB -0.515 38.672 39.000 0.313 0.000 0.999 236 F HN 0.220 nan 8.300 nan 0.000 0.475 237 N N 0.024 118.904 118.700 0.298 0.000 2.683 237 N HA -0.015 4.725 4.740 -0.000 0.000 0.256 237 N C 1.205 176.719 175.510 0.006 0.000 1.270 237 N CA 0.034 53.164 53.050 0.133 0.000 0.954 237 N CB 0.110 38.661 38.487 0.108 0.000 1.289 237 N HN 0.267 nan 8.380 nan 0.000 0.508 238 K N -0.936 119.411 120.400 -0.089 0.000 2.988 238 K HA 0.062 4.381 4.320 -0.000 0.000 0.198 238 K C 0.092 176.379 176.600 -0.522 0.000 1.634 238 K CA 0.074 56.175 56.287 -0.309 0.000 1.307 238 K CB 0.163 32.443 32.500 -0.368 0.000 1.949 238 K HN 0.102 nan 8.250 nan 0.000 0.596 239 Y N -0.489 119.517 120.300 -0.489 0.000 2.457 239 Y HA 0.205 4.755 4.550 -0.000 0.000 0.263 239 Y C 0.588 176.016 175.900 -0.786 0.000 1.164 239 Y CA 0.282 57.957 58.100 -0.708 0.000 1.274 239 Y CB 0.580 38.395 38.460 -1.076 0.000 1.097 239 Y HN 0.107 nan 8.280 nan 0.000 0.523 240 Y N -1.795 118.427 120.300 -0.130 0.000 2.588 240 Y HA 0.179 4.729 4.550 -0.000 0.000 0.247 240 Y C 1.956 177.791 175.900 -0.109 0.000 1.157 240 Y CA -0.590 57.414 58.100 -0.161 0.000 1.215 240 Y CB 0.509 38.814 38.460 -0.259 0.000 1.245 240 Y HN -0.223 nan 8.280 nan 0.000 0.534 241 K N 0.916 121.325 120.400 0.014 0.000 2.103 241 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 241 K C 0.099 176.695 176.600 -0.007 0.000 1.048 241 K CA 1.794 58.085 56.287 0.006 0.000 0.930 241 K CB 0.035 32.521 32.500 -0.022 0.000 0.716 241 K HN 0.343 nan 8.250 nan 0.000 0.444 242 D N -3.872 116.510 120.400 -0.032 0.000 3.182 242 D HA 0.105 4.745 4.640 -0.000 0.000 0.352 242 D C 0.602 176.859 176.300 -0.071 0.000 1.421 242 D CA -0.516 53.459 54.000 -0.041 0.000 0.912 242 D CB -0.234 40.601 40.800 0.058 0.000 1.461 242 D HN -0.175 nan 8.370 nan 0.000 0.548 243 F N 0.955 120.917 119.950 0.019 0.000 2.234 243 F HA -0.031 4.496 4.527 -0.000 0.000 0.296 243 F C 2.232 178.031 175.800 -0.003 0.000 1.089 243 F CA 1.312 59.321 58.000 0.016 0.000 1.343 243 F CB 0.017 39.025 39.000 0.014 0.000 1.040 243 F HN 0.345 nan 8.300 nan 0.000 0.498 244 D N -0.367 120.144 120.400 0.185 0.000 2.182 244 D HA -0.190 4.450 4.640 -0.000 0.000 0.201 244 D C 1.560 177.872 176.300 0.020 0.000 0.986 244 D CA 1.812 55.861 54.000 0.083 0.000 0.847 244 D CB -1.103 39.730 40.800 0.055 0.000 0.942 244 D HN 0.377 nan 8.370 nan 0.000 0.467 245 T N -1.830 112.716 114.554 -0.014 0.000 3.272 245 T HA 0.293 4.642 4.350 -0.000 0.000 0.250 245 T C 0.944 175.578 174.700 -0.110 0.000 1.082 245 T CA -0.515 61.528 62.100 -0.095 0.000 0.968 245 T CB -0.197 68.588 68.868 -0.138 0.000 1.015 245 T HN -0.055 nan 8.240 nan 0.000 0.563 246 L N 0.193 121.396 121.223 -0.034 0.000 3.011 246 L HA 0.604 4.944 4.340 -0.000 0.000 0.185 246 L C 0.421 177.313 176.870 0.036 0.000 1.457 246 L CA -0.841 53.993 54.840 -0.010 0.000 1.482 246 L CB 0.447 42.518 42.059 0.019 0.000 2.432 246 L HN -0.156 nan 8.230 nan 0.000 0.546 247 K N 1.191 121.609 120.400 0.031 0.000 2.268 247 K HA 0.354 4.674 4.320 -0.000 0.000 0.276 247 K C -2.303 174.313 176.600 0.027 0.000 1.080 247 K CA -1.695 54.611 56.287 0.032 0.000 0.910 247 K CB -0.020 32.480 32.500 -0.000 0.000 1.163 247 K HN 0.155 nan 8.250 nan 0.000 0.465 248 P HA 0.321 nan 4.420 nan 0.000 0.276 248 P C -0.946 176.364 177.300 0.016 0.000 1.235 248 P CA -0.533 62.578 63.100 0.019 0.000 0.772 248 P CB 1.429 33.137 31.700 0.014 0.000 0.871 249 A N 0.000 122.828 122.820 0.014 0.000 2.254 249 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 249 A CA 0.000 52.044 52.037 0.011 0.000 0.836 249 A CB 0.000 19.007 19.000 0.011 0.000 0.831 249 A HN 0.000 nan 8.150 nan 0.000 0.486