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 1w3z_1_A DATA FIRST_RESID 70 DATA SEQUENCE ETIASELKAI GKELEDQKKE ENIQIAKIAK EKFDFLSTFK VGPYDLIDED DATA SEQUENCE IQXKIKRTLY SSLDYKKENI EKLKEILEIL KKNSEHYNII GRLIYHISWG DATA SEQUENCE IQFQIEQNLE LIQNGVENLS QEESKSLLXQ IKSNLEIKQR LKKTLNETLK DATA SEQUENCE VYNQNTQDNE KILAEHFNKY YKDFDTLKPA F 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 -0.005 0.000 0.812 71 T N -0.134 114.417 114.554 -0.005 0.000 3.260 71 T HA 0.278 4.628 4.350 0.000 0.000 0.254 71 T C 1.558 176.254 174.700 -0.007 0.000 0.951 71 T CA -0.298 61.798 62.100 -0.006 0.000 0.918 71 T CB -0.516 68.349 68.868 -0.005 0.000 1.098 71 T HN 0.373 nan 8.240 nan 0.000 0.563 72 I N 0.874 121.440 120.570 -0.007 0.000 2.335 72 I HA -0.170 4.000 4.170 0.000 0.000 0.251 72 I C 2.971 179.082 176.117 -0.009 0.000 1.129 72 I CA 1.056 62.351 61.300 -0.008 0.000 1.402 72 I CB -0.667 37.328 38.000 -0.008 0.000 1.069 72 I HN 0.405 nan 8.210 nan 0.000 0.424 73 A N 1.366 124.180 122.820 -0.009 0.000 1.903 73 A HA -0.268 4.052 4.320 0.000 0.000 0.219 73 A C 2.554 180.132 177.584 -0.010 0.000 1.191 73 A CA 2.678 54.709 52.037 -0.010 0.000 0.638 73 A CB -0.963 18.032 19.000 -0.009 0.000 0.823 73 A HN 0.498 nan 8.150 nan 0.000 0.451 74 S N -0.349 115.346 115.700 -0.009 0.000 2.370 74 S HA -0.223 4.247 4.470 0.000 0.000 0.226 74 S C 1.819 176.414 174.600 -0.009 0.000 1.033 74 S CA 1.585 59.780 58.200 -0.008 0.000 1.011 74 S CB -0.356 62.840 63.200 -0.007 0.000 0.852 74 S HN 0.720 nan 8.310 nan 0.000 0.457 75 E N 1.316 121.511 120.200 -0.009 0.000 2.007 75 E HA -0.061 4.289 4.350 0.000 0.000 0.194 75 E C 2.064 178.657 176.600 -0.011 0.000 0.999 75 E CA 1.049 57.444 56.400 -0.009 0.000 0.811 75 E CB -0.301 29.394 29.700 -0.009 0.000 0.762 75 E HN 0.377 nan 8.360 nan 0.000 0.450 76 L N 0.757 121.972 121.223 -0.013 0.000 2.021 76 L HA -0.298 4.042 4.340 0.000 0.000 0.215 76 L C 2.450 179.310 176.870 -0.016 0.000 1.074 76 L CA 1.687 56.518 54.840 -0.015 0.000 0.760 76 L CB -0.595 41.454 42.059 -0.017 0.000 0.889 76 L HN 0.144 nan 8.230 nan 0.000 0.433 77 K N -0.169 120.222 120.400 -0.014 0.000 2.160 77 K HA -0.185 4.135 4.320 0.000 0.000 0.206 77 K C 2.069 178.662 176.600 -0.013 0.000 1.047 77 K CA 1.470 57.749 56.287 -0.014 0.000 0.930 77 K CB -0.250 32.243 32.500 -0.012 0.000 0.720 77 K HN 0.375 nan 8.250 nan 0.000 0.450 78 A N 1.116 123.929 122.820 -0.012 0.000 1.943 78 A HA 0.040 4.361 4.320 0.000 0.000 0.213 78 A C 2.010 179.587 177.584 -0.011 0.000 1.181 78 A CA 0.280 52.311 52.037 -0.011 0.000 0.653 78 A CB -0.236 18.759 19.000 -0.009 0.000 0.833 78 A HN 0.183 nan 8.150 nan 0.000 0.451 79 I N -0.151 120.411 120.570 -0.013 0.000 2.454 79 I HA -0.194 3.976 4.170 0.000 0.000 0.254 79 I C 2.296 178.403 176.117 -0.017 0.000 1.156 79 I CA 1.152 62.443 61.300 -0.014 0.000 1.433 79 I CB -0.163 37.828 38.000 -0.015 0.000 1.082 79 I HN 0.402 nan 8.210 nan 0.000 0.432 80 G N 1.444 110.233 108.800 -0.018 0.000 2.454 80 G HA2 -0.287 3.673 3.960 0.000 0.000 0.214 80 G HA3 -0.287 3.673 3.960 0.000 0.000 0.214 80 G C 1.504 176.393 174.900 -0.018 0.000 1.217 80 G CA 0.870 45.957 45.100 -0.021 0.000 0.799 80 G HN 0.437 nan 8.290 nan 0.000 0.538 81 K N 1.083 121.474 120.400 -0.015 0.000 2.286 81 K HA -0.100 4.220 4.320 0.000 0.000 0.203 81 K C 1.895 178.488 176.600 -0.011 0.000 1.045 81 K CA 1.974 58.253 56.287 -0.013 0.000 0.935 81 K CB -0.236 32.257 32.500 -0.011 0.000 0.737 81 K HN 0.495 nan 8.250 nan 0.000 0.460 82 E N 1.791 121.984 120.200 -0.011 0.000 2.000 82 E HA -0.194 4.156 4.350 0.000 0.000 0.199 82 E C 1.949 178.544 176.600 -0.009 0.000 1.011 82 E CA 1.968 58.363 56.400 -0.009 0.000 0.836 82 E CB -0.242 29.453 29.700 -0.009 0.000 0.778 82 E HN 0.408 nan 8.360 nan 0.000 0.462 83 L N -0.178 121.038 121.223 -0.012 0.000 2.353 83 L HA 0.019 4.359 4.340 0.000 0.000 0.220 83 L C 2.024 178.887 176.870 -0.012 0.000 1.133 83 L CA 1.678 56.511 54.840 -0.012 0.000 0.798 83 L CB -1.039 41.009 42.059 -0.019 0.000 0.922 83 L HN 0.206 nan 8.230 nan 0.000 0.445 84 E N 0.977 121.169 120.200 -0.014 0.000 2.482 84 E HA -0.126 4.224 4.350 0.000 0.000 0.196 84 E C 1.382 177.977 176.600 -0.008 0.000 1.047 84 E CA 0.735 57.127 56.400 -0.013 0.000 0.869 84 E CB 0.037 29.727 29.700 -0.015 0.000 0.836 84 E HN 0.474 nan 8.360 nan 0.000 0.520 85 D N -0.067 120.329 120.400 -0.006 0.000 2.269 85 D HA -0.057 4.583 4.640 0.000 0.000 0.220 85 D C 1.657 177.957 176.300 0.001 0.000 0.962 85 D CA 0.505 54.502 54.000 -0.004 0.000 0.884 85 D CB -0.265 40.532 40.800 -0.006 0.000 1.023 85 D HN 0.297 nan 8.370 nan 0.000 0.484 86 Q N 0.809 120.613 119.800 0.006 0.000 2.133 86 Q HA -0.192 4.148 4.340 0.000 0.000 0.208 86 Q C 1.870 177.886 176.000 0.027 0.000 0.991 86 Q CA 1.114 56.928 55.803 0.019 0.000 0.867 86 Q CB -0.055 28.696 28.738 0.021 0.000 0.911 86 Q HN 0.103 nan 8.270 nan 0.000 0.417 87 K N 1.180 121.590 120.400 0.017 0.000 2.057 87 K HA -0.094 4.226 4.320 0.000 0.000 0.207 87 K C 1.891 178.502 176.600 0.020 0.000 1.049 87 K CA 1.258 57.557 56.287 0.020 0.000 0.931 87 K CB -0.212 32.292 32.500 0.006 0.000 0.714 87 K HN 0.106 nan 8.250 nan 0.000 0.440 88 K N 0.787 121.191 120.400 0.008 0.000 2.057 88 K HA -0.059 4.261 4.320 0.000 0.000 0.206 88 K C 2.065 178.664 176.600 -0.002 0.000 1.050 88 K CA 0.920 57.208 56.287 0.002 0.000 0.935 88 K CB 0.100 32.597 32.500 -0.004 0.000 0.715 88 K HN 0.020 nan 8.250 nan 0.000 0.439 89 E N 0.770 120.965 120.200 -0.009 0.000 2.158 89 E HA -0.145 4.205 4.350 0.000 0.000 0.191 89 E C 1.758 178.333 176.600 -0.042 0.000 0.982 89 E CA 0.911 57.289 56.400 -0.037 0.000 0.823 89 E CB 0.197 29.864 29.700 -0.055 0.000 0.766 89 E HN 0.486 nan 8.360 nan 0.000 0.468 90 E N 0.250 120.469 120.200 0.032 0.000 2.150 90 E HA -0.165 4.185 4.350 0.000 0.000 0.193 90 E C 1.625 178.300 176.600 0.126 0.000 0.985 90 E CA 0.855 57.341 56.400 0.143 0.000 0.814 90 E CB -0.277 29.568 29.700 0.241 0.000 0.752 90 E HN 0.014 nan 8.360 nan 0.000 0.466 91 N N 1.177 119.916 118.700 0.066 0.000 2.104 91 N HA -0.131 4.609 4.740 0.000 0.000 0.190 91 N C 1.831 177.362 175.510 0.035 0.000 1.024 91 N CA 1.330 54.410 53.050 0.051 0.000 0.853 91 N CB -0.194 38.310 38.487 0.028 0.000 1.008 91 N HN 0.294 nan 8.380 nan 0.000 0.424 92 I N 0.802 121.375 120.570 0.005 0.000 2.110 92 I HA -0.250 3.920 4.170 0.000 0.000 0.236 92 I C 2.158 178.262 176.117 -0.022 0.000 1.068 92 I CA 1.022 62.312 61.300 -0.016 0.000 1.333 92 I CB -0.492 37.485 38.000 -0.039 0.000 1.054 92 I HN 0.074 nan 8.210 nan 0.000 0.402 93 Q N 0.606 120.361 119.800 -0.075 0.000 2.217 93 Q HA -0.214 4.126 4.340 0.000 0.000 0.209 93 Q C 2.312 178.374 176.000 0.103 0.000 0.988 93 Q CA 1.599 57.336 55.803 -0.111 0.000 0.878 93 Q CB -0.245 28.098 28.738 -0.659 0.000 0.909 93 Q HN 0.584 nan 8.270 nan 0.000 0.424 94 I N -0.031 120.636 120.570 0.162 0.000 2.617 94 I HA -0.171 3.999 4.170 0.000 0.000 0.256 94 I C 2.176 178.304 176.117 0.018 0.000 1.167 94 I CA 0.535 61.916 61.300 0.134 0.000 1.469 94 I CB -0.241 37.867 38.000 0.179 0.000 1.098 94 I HN 0.175 nan 8.210 nan 0.000 0.436 95 A N 1.868 124.695 122.820 0.012 0.000 1.898 95 A HA -0.184 4.136 4.320 0.000 0.000 0.214 95 A C 2.369 179.934 177.584 -0.033 0.000 1.183 95 A CA 1.404 53.435 52.037 -0.010 0.000 0.622 95 A CB -0.407 18.593 19.000 -0.001 0.000 0.824 95 A HN 0.435 nan 8.150 nan 0.000 0.444 96 K N 0.250 120.634 120.400 -0.026 0.000 2.020 96 K HA -0.158 4.162 4.320 0.000 0.000 0.212 96 K C 1.751 178.312 176.600 -0.066 0.000 1.050 96 K CA 2.027 58.304 56.287 -0.017 0.000 0.929 96 K CB -0.799 31.707 32.500 0.010 0.000 0.714 96 K HN 0.412 nan 8.250 nan 0.000 0.443 97 I N 2.002 122.467 120.570 -0.175 0.000 2.399 97 I HA -0.288 3.882 4.170 0.000 0.000 0.254 97 I C 2.777 178.624 176.117 -0.449 0.000 1.146 97 I CA 1.126 62.100 61.300 -0.543 0.000 1.412 97 I CB -0.550 36.986 38.000 -0.772 0.000 1.076 97 I HN 0.383 nan 8.210 nan 0.000 0.432 98 A N 0.514 123.205 122.820 -0.215 0.000 1.877 98 A HA -0.195 4.125 4.320 0.000 0.000 0.216 98 A C 2.359 179.900 177.584 -0.072 0.000 1.186 98 A CA 1.493 53.454 52.037 -0.126 0.000 0.620 98 A CB -0.313 18.650 19.000 -0.061 0.000 0.822 98 A HN 0.139 nan 8.150 nan 0.000 0.443 99 K N 0.241 120.619 120.400 -0.037 0.000 2.305 99 K HA 0.013 4.333 4.320 0.000 0.000 0.199 99 K C 1.405 178.029 176.600 0.040 0.000 1.047 99 K CA 0.818 57.108 56.287 0.005 0.000 0.976 99 K CB -0.200 32.308 32.500 0.013 0.000 0.765 99 K HN 0.672 nan 8.250 nan 0.000 0.474 100 E N 0.968 121.203 120.200 0.059 0.000 2.516 100 E HA -0.051 4.299 4.350 0.000 0.000 0.199 100 E C -0.331 176.435 176.600 0.277 0.000 1.069 100 E CA 0.018 56.542 56.400 0.208 0.000 0.876 100 E CB 0.018 29.981 29.700 0.438 0.000 0.843 100 E HN 0.114 nan 8.360 nan 0.000 0.530 101 K N 0.240 120.700 120.400 0.100 0.000 3.311 101 K HA -0.199 4.121 4.320 0.000 0.000 0.270 101 K C -0.232 176.499 176.600 0.219 0.000 0.927 101 K CA 0.905 57.254 56.287 0.103 0.000 0.706 101 K CB -1.972 30.587 32.500 0.099 0.000 1.418 101 K HN 0.376 nan 8.250 nan 0.000 0.459 102 F N -1.735 118.231 119.950 0.027 0.000 2.810 102 F HA 0.281 4.808 4.527 0.000 0.000 0.353 102 F C -0.190 175.661 175.800 0.086 0.000 1.227 102 F CA -1.218 56.814 58.000 0.054 0.000 1.210 102 F CB 0.474 39.486 39.000 0.021 0.000 1.039 102 F HN -0.133 nan 8.300 nan 0.000 0.509 103 D N 1.783 122.120 120.400 -0.104 0.000 2.557 103 D HA 0.126 4.766 4.640 0.000 0.000 0.236 103 D C 1.095 177.472 176.300 0.129 0.000 1.154 103 D CA -0.807 53.150 54.000 -0.071 0.000 0.985 103 D CB -0.084 40.626 40.800 -0.151 0.000 1.010 103 D HN 0.324 nan 8.370 nan 0.000 0.516 104 F N 1.362 121.384 119.950 0.121 0.000 2.234 104 F HA 0.028 4.555 4.527 0.000 0.000 0.299 104 F C 1.308 177.190 175.800 0.136 0.000 1.087 104 F CA 0.404 58.478 58.000 0.123 0.000 1.340 104 F CB -0.597 38.468 39.000 0.108 0.000 1.031 104 F HN 0.183 nan 8.300 nan 0.000 0.500 105 L N 1.194 122.024 121.223 -0.656 0.000 2.261 105 L HA -0.198 4.142 4.340 0.000 0.000 0.216 105 L C 2.741 179.540 176.870 -0.119 0.000 1.114 105 L CA 1.403 55.923 54.840 -0.533 0.000 0.777 105 L CB -0.928 40.688 42.059 -0.738 0.000 0.910 105 L HN 0.507 nan 8.230 nan 0.000 0.440 106 S N -1.576 114.102 115.700 -0.037 0.000 2.469 106 S HA -0.116 4.354 4.470 0.000 0.000 0.238 106 S C 1.449 176.080 174.600 0.052 0.000 0.998 106 S CA 1.280 59.490 58.200 0.016 0.000 0.957 106 S CB -0.416 62.799 63.200 0.026 0.000 0.764 106 S HN 0.571 nan 8.310 nan 0.000 0.514 107 T N -2.747 111.867 114.554 0.100 0.000 3.192 107 T HA 0.359 4.709 4.350 0.000 0.000 0.295 107 T C -0.268 174.520 174.700 0.145 0.000 0.947 107 T CA -0.614 61.550 62.100 0.106 0.000 0.916 107 T CB -0.649 68.284 68.868 0.109 0.000 1.169 107 T HN 0.278 nan 8.240 nan 0.000 0.540 108 F N 4.132 124.095 119.950 0.022 0.000 2.438 108 F HA 0.463 4.990 4.527 0.000 0.000 0.360 108 F C 0.087 175.894 175.800 0.012 0.000 1.118 108 F CA -0.637 57.392 58.000 0.048 0.000 1.164 108 F CB 0.469 39.501 39.000 0.053 0.000 1.131 108 F HN -0.145 nan 8.300 nan 0.000 0.527 109 K N 5.483 125.580 120.400 -0.506 0.000 2.156 109 K HA 0.337 4.657 4.320 0.000 0.000 0.254 109 K C 0.389 176.553 176.600 -0.727 0.000 0.950 109 K CA -0.789 55.239 56.287 -0.432 0.000 0.849 109 K CB 2.349 34.704 32.500 -0.242 0.000 1.100 109 K HN 0.452 nan 8.250 nan 0.000 0.434 110 V N 1.348 120.989 119.914 -0.455 0.000 2.283 110 V HA -0.082 4.038 4.120 0.000 0.000 0.243 110 V C 1.135 176.863 176.094 -0.611 0.000 1.039 110 V CA 1.867 63.895 62.300 -0.454 0.000 1.016 110 V CB -0.089 31.609 31.823 -0.210 0.000 0.650 110 V HN 0.946 nan 8.190 nan 0.000 0.449 111 G N -1.217 107.257 108.800 -0.544 0.000 2.471 111 G HA2 0.479 4.440 3.960 0.000 0.000 0.332 111 G HA3 0.479 4.440 3.960 0.000 0.000 0.332 111 G C -1.525 173.235 174.900 -0.233 0.000 1.176 111 G CA -0.483 44.314 45.100 -0.506 0.000 0.949 111 G HN 0.192 nan 8.290 nan 0.000 0.488 112 P HA -0.240 nan 4.420 nan 0.000 0.210 112 P C 0.971 178.228 177.300 -0.073 0.000 1.151 112 P CA 2.833 65.896 63.100 -0.063 0.000 0.949 112 P CB -0.263 31.430 31.700 -0.013 0.000 0.786 113 Y N -0.257 120.005 120.300 -0.064 0.000 2.883 113 Y HA 0.405 4.955 4.550 0.000 0.000 0.385 113 Y C 0.150 176.005 175.900 -0.075 0.000 1.067 113 Y CA -1.198 56.867 58.100 -0.058 0.000 1.682 113 Y CB -1.284 nan 38.460 nan 0.000 1.606 113 Y HN -0.005 nan 8.280 nan 0.000 0.508 114 D N 1.700 122.042 120.400 -0.096 0.000 2.210 114 D HA 0.397 5.037 4.640 0.000 0.000 0.249 114 D C 0.471 176.720 176.300 -0.086 0.000 1.062 114 D CA -0.134 53.802 54.000 -0.106 0.000 0.891 114 D CB 2.275 42.995 40.800 -0.132 0.000 1.186 114 D HN 0.743 nan 8.370 nan 0.000 0.432 115 L N -0.258 120.911 121.223 -0.089 0.000 2.417 115 L HA 0.497 4.837 4.340 0.000 0.000 0.268 115 L C -0.589 176.240 176.870 -0.069 0.000 1.158 115 L CA -0.357 54.438 54.840 -0.074 0.000 0.819 115 L CB 0.638 42.650 42.059 -0.078 0.000 1.112 115 L HN 0.213 nan 8.230 nan 0.000 0.458 116 I N 3.521 124.065 120.570 -0.044 0.000 2.411 116 I HA 0.236 4.406 4.170 0.000 0.000 0.284 116 I C -0.721 175.385 176.117 -0.017 0.000 1.012 116 I CA -0.314 60.972 61.300 -0.023 0.000 1.119 116 I CB 1.628 39.626 38.000 -0.004 0.000 1.261 116 I HN 0.736 nan 8.210 nan 0.000 0.448 117 D N 6.694 127.081 120.400 -0.021 0.000 2.274 117 D HA 0.108 4.748 4.640 0.000 0.000 0.239 117 D C 1.117 177.428 176.300 0.019 0.000 1.104 117 D CA -0.186 53.808 54.000 -0.009 0.000 0.840 117 D CB 1.491 42.273 40.800 -0.030 0.000 1.100 117 D HN 0.649 nan 8.370 nan 0.000 0.477 118 E N 3.259 123.473 120.200 0.023 0.000 2.065 118 E HA -0.270 4.080 4.350 0.000 0.000 0.201 118 E C 0.823 177.455 176.600 0.052 0.000 1.016 118 E CA 1.293 57.712 56.400 0.032 0.000 0.818 118 E CB -0.036 29.681 29.700 0.028 0.000 0.749 118 E HN 0.511 nan 8.360 nan 0.000 0.453 119 D N 0.912 121.352 120.400 0.068 0.000 2.117 119 D HA -0.119 4.521 4.640 0.000 0.000 0.197 119 D C 2.229 178.627 176.300 0.163 0.000 0.987 119 D CA 1.092 55.155 54.000 0.105 0.000 0.829 119 D CB -0.140 40.729 40.800 0.115 0.000 0.961 119 D HN 0.277 nan 8.370 nan 0.000 0.460 120 I N 0.905 121.568 120.570 0.156 0.000 2.315 120 I HA -0.172 3.998 4.170 0.000 0.000 0.248 120 I C 1.479 177.719 176.117 0.204 0.000 1.117 120 I CA 0.716 62.148 61.300 0.221 0.000 1.404 120 I CB -0.059 37.941 38.000 0.000 0.000 1.071 120 I HN -0.019 nan 8.210 nan 0.000 0.419 124 I N 2.703 123.285 120.570 0.020 0.000 2.264 124 I HA -0.258 3.912 4.170 0.000 0.000 0.248 124 I C 1.959 177.901 176.117 -0.292 0.000 1.111 124 I CA 1.527 62.764 61.300 -0.104 0.000 1.382 124 I CB -0.453 37.473 38.000 -0.123 0.000 1.060 124 I HN 0.194 nan 8.210 nan 0.000 0.418 125 K N 0.761 120.960 120.400 -0.334 0.000 2.097 125 K HA -0.097 4.223 4.320 0.000 0.000 0.205 125 K C 2.274 178.657 176.600 -0.361 0.000 1.050 125 K CA 0.893 56.814 56.287 -0.609 0.000 0.938 125 K CB -0.197 32.098 32.500 -0.342 0.000 0.718 125 K HN 0.320 nan 8.250 nan 0.000 0.442 126 R N 0.356 120.770 120.500 -0.143 0.000 2.094 126 R HA -0.155 4.185 4.340 0.000 0.000 0.239 126 R C 2.676 178.920 176.300 -0.094 0.000 1.137 126 R CA 2.201 58.269 56.100 -0.053 0.000 0.943 126 R CB -0.754 29.536 30.300 -0.017 0.000 0.850 126 R HN 0.332 nan 8.270 nan 0.000 0.433 127 T N -0.199 114.282 114.554 -0.121 0.000 2.942 127 T HA 0.039 4.389 4.350 0.000 0.000 0.265 127 T C 1.957 176.570 174.700 -0.146 0.000 1.062 127 T CA 0.509 62.545 62.100 -0.107 0.000 1.139 127 T CB 0.089 68.911 68.868 -0.077 0.000 0.883 127 T HN 0.087 nan 8.240 nan 0.000 0.468 128 L N -0.897 120.180 121.223 -0.243 0.000 2.068 128 L HA 0.092 4.432 4.340 0.000 0.000 0.204 128 L C 2.568 179.327 176.870 -0.184 0.000 1.076 128 L CA 1.135 55.822 54.840 -0.256 0.000 0.753 128 L CB -0.591 41.236 42.059 -0.387 0.000 0.910 128 L HN 0.243 nan 8.230 nan 0.000 0.439 129 Y N -0.349 119.793 120.300 -0.263 0.000 2.352 129 Y HA -0.124 4.426 4.550 0.000 0.000 0.292 129 Y C 2.957 178.430 175.900 -0.711 0.000 1.136 129 Y CA 0.431 58.281 58.100 -0.416 0.000 1.227 129 Y CB -0.824 37.374 38.460 -0.438 0.000 0.991 129 Y HN 0.085 nan 8.280 nan 0.000 0.545 130 S N -0.605 114.864 115.700 -0.384 0.000 2.345 130 S HA -0.126 4.344 4.470 0.000 0.000 0.219 130 S C 2.143 176.681 174.600 -0.103 0.000 1.031 130 S CA 1.330 59.353 58.200 -0.295 0.000 0.984 130 S CB -0.286 62.885 63.200 -0.049 0.000 0.874 130 S HN 0.486 nan 8.310 nan 0.000 0.451 131 S N 1.395 117.052 115.700 -0.071 0.000 2.500 131 S HA 0.103 4.573 4.470 0.000 0.000 0.239 131 S C 1.026 175.623 174.600 -0.006 0.000 0.989 131 S CA 0.613 58.800 58.200 -0.022 0.000 0.951 131 S CB -0.190 62.994 63.200 -0.027 0.000 0.759 131 S HN 0.396 nan 8.310 nan 0.000 0.523 132 L N 1.604 122.811 121.223 -0.026 0.000 3.017 132 L HA 0.189 4.529 4.340 0.000 0.000 0.255 132 L C -0.389 176.507 176.870 0.043 0.000 1.247 132 L CA -0.116 54.734 54.840 0.017 0.000 1.038 132 L CB -0.302 41.784 42.059 0.045 0.000 1.380 132 L HN 0.135 nan 8.230 nan 0.000 0.548 133 D N 0.117 120.566 120.400 0.082 0.000 2.793 133 D HA -0.282 4.358 4.640 0.000 0.000 0.228 133 D C 0.026 176.593 176.300 0.445 0.000 1.168 133 D CA 0.864 55.033 54.000 0.282 0.000 0.650 133 D CB -1.119 39.792 40.800 0.184 0.000 1.052 133 D HN 0.398 nan 8.370 nan 0.000 0.420 134 Y N -2.679 117.674 120.300 0.088 0.000 3.978 134 Y HA -0.319 4.231 4.550 0.000 0.000 0.219 134 Y C 1.038 177.000 175.900 0.103 0.000 1.153 134 Y CA 0.897 59.044 58.100 0.079 0.000 1.718 134 Y CB -2.438 36.052 38.460 0.049 0.000 1.541 134 Y HN 0.366 nan 8.280 nan 0.000 0.640 135 K N 0.933 121.442 120.400 0.181 0.000 2.219 135 K HA 0.291 4.611 4.320 0.000 0.000 0.280 135 K C 1.118 177.767 176.600 0.081 0.000 1.104 135 K CA 0.004 56.360 56.287 0.115 0.000 0.925 135 K CB 1.319 33.865 32.500 0.076 0.000 1.261 135 K HN 0.334 nan 8.250 nan 0.000 0.445 136 K N 2.471 122.879 120.400 0.013 0.000 2.097 136 K HA -0.337 3.983 4.320 0.000 0.000 0.223 136 K C 1.625 178.149 176.600 -0.126 0.000 1.049 136 K CA 2.303 58.422 56.287 -0.280 0.000 0.956 136 K CB 0.007 32.005 32.500 -0.837 0.000 0.746 136 K HN 0.617 nan 8.250 nan 0.000 0.461 137 E N 0.392 120.530 120.200 -0.102 0.000 2.049 137 E HA -0.197 4.153 4.350 0.000 0.000 0.198 137 E C 1.857 178.460 176.600 0.004 0.000 1.007 137 E CA 1.562 57.933 56.400 -0.049 0.000 0.809 137 E CB -0.424 29.254 29.700 -0.037 0.000 0.749 137 E HN 0.452 nan 8.360 nan 0.000 0.450 138 N N 0.466 119.184 118.700 0.030 0.000 2.223 138 N HA -0.103 4.637 4.740 0.000 0.000 0.185 138 N C 2.087 177.633 175.510 0.060 0.000 1.016 138 N CA 0.593 53.669 53.050 0.044 0.000 0.863 138 N CB -0.293 38.224 38.487 0.050 0.000 0.983 138 N HN 0.240 nan 8.380 nan 0.000 0.429 139 I N 1.349 121.989 120.570 0.118 0.000 2.226 139 I HA -0.203 3.967 4.170 0.000 0.000 0.245 139 I C 2.169 178.342 176.117 0.094 0.000 1.100 139 I CA 1.008 62.442 61.300 0.222 0.000 1.374 139 I CB -0.064 38.146 38.000 0.350 0.000 1.057 139 I HN 0.050 nan 8.210 nan 0.000 0.413 140 E N 0.995 121.217 120.200 0.036 0.000 2.051 140 E HA -0.244 4.106 4.350 0.000 0.000 0.192 140 E C 2.172 178.688 176.600 -0.141 0.000 0.991 140 E CA 1.280 57.642 56.400 -0.063 0.000 0.799 140 E CB -0.213 29.470 29.700 -0.029 0.000 0.748 140 E HN 0.461 nan 8.360 nan 0.000 0.449 141 K N 0.699 121.053 120.400 -0.076 0.000 2.103 141 K HA -0.092 4.228 4.320 0.000 0.000 0.207 141 K C 2.282 178.689 176.600 -0.322 0.000 1.048 141 K CA 0.618 56.833 56.287 -0.120 0.000 0.930 141 K CB -0.189 32.328 32.500 0.028 0.000 0.716 141 K HN 0.103 nan 8.250 nan 0.000 0.444 142 L N 1.567 122.658 121.223 -0.220 0.000 2.017 142 L HA -0.239 4.101 4.340 0.000 0.000 0.208 142 L C 2.514 179.151 176.870 -0.388 0.000 1.073 142 L CA 1.673 56.376 54.840 -0.227 0.000 0.745 142 L CB -0.385 41.656 42.059 -0.030 0.000 0.894 142 L HN 0.215 nan 8.230 nan 0.000 0.432 143 K N 0.291 120.277 120.400 -0.690 0.000 2.063 143 K HA -0.256 4.064 4.320 0.000 0.000 0.208 143 K C 1.685 178.011 176.600 -0.456 0.000 1.048 143 K CA 2.041 57.705 56.287 -1.040 0.000 0.928 143 K CB -0.125 31.547 32.500 -1.379 0.000 0.713 143 K HN 0.474 nan 8.250 nan 0.000 0.442 144 E N 0.463 120.444 120.200 -0.364 0.000 2.077 144 E HA -0.174 4.176 4.350 0.000 0.000 0.193 144 E C 2.114 178.556 176.600 -0.264 0.000 0.989 144 E CA 1.512 57.770 56.400 -0.238 0.000 0.800 144 E CB -0.151 29.455 29.700 -0.156 0.000 0.746 144 E HN 0.341 nan 8.360 nan 0.000 0.452 145 I N 0.553 120.855 120.570 -0.447 0.000 2.179 145 I HA -0.259 3.911 4.170 0.000 0.000 0.242 145 I C 2.012 178.054 176.117 -0.125 0.000 1.088 145 I CA 0.658 61.754 61.300 -0.341 0.000 1.357 145 I CB -0.122 37.648 38.000 -0.383 0.000 1.051 145 I HN 0.110 nan 8.210 nan 0.000 0.409 146 L N 0.219 121.381 121.223 -0.102 0.000 1.994 146 L HA -0.229 4.111 4.340 0.000 0.000 0.208 146 L C 2.515 179.481 176.870 0.160 0.000 1.071 146 L CA 1.770 56.647 54.840 0.063 0.000 0.745 146 L CB -1.360 40.733 42.059 0.056 0.000 0.892 146 L HN 0.189 nan 8.230 nan 0.000 0.431 147 E N -0.105 120.167 120.200 0.120 0.000 2.065 147 E HA -0.234 4.116 4.350 0.000 0.000 0.201 147 E C 2.286 178.949 176.600 0.105 0.000 1.016 147 E CA 1.441 57.916 56.400 0.126 0.000 0.818 147 E CB -0.337 29.400 29.700 0.062 0.000 0.749 147 E HN 0.412 nan 8.360 nan 0.000 0.453 148 I N -0.160 120.452 120.570 0.070 0.000 2.208 148 I HA -0.299 3.871 4.170 0.000 0.000 0.245 148 I C 1.991 178.178 176.117 0.117 0.000 1.097 148 I CA 1.008 62.358 61.300 0.083 0.000 1.363 148 I CB -0.187 37.856 38.000 0.073 0.000 1.051 148 I HN 0.124 nan 8.210 nan 0.000 0.413 149 L N -0.087 121.208 121.223 0.120 0.000 2.313 149 L HA -0.088 4.252 4.340 0.000 0.000 0.214 149 L C 2.365 179.404 176.870 0.282 0.000 1.119 149 L CA 0.808 55.755 54.840 0.179 0.000 0.809 149 L CB -0.439 41.660 42.059 0.067 0.000 0.933 149 L HN 0.075 nan 8.230 nan 0.000 0.449 150 K N 0.338 120.882 120.400 0.240 0.000 2.209 150 K HA -0.185 4.136 4.320 0.000 0.000 0.204 150 K C 2.020 178.755 176.600 0.225 0.000 1.048 150 K CA 1.042 57.506 56.287 0.295 0.000 0.940 150 K CB 0.057 32.687 32.500 0.216 0.000 0.729 150 K HN 0.129 nan 8.250 nan 0.000 0.451 151 K N 0.823 121.307 120.400 0.141 0.000 2.113 151 K HA -0.132 4.188 4.320 0.000 0.000 0.208 151 K C 0.026 176.606 176.600 -0.032 0.000 1.047 151 K CA 1.251 57.576 56.287 0.064 0.000 0.928 151 K CB -0.056 32.483 32.500 0.065 0.000 0.716 151 K HN 0.146 nan 8.250 nan 0.000 0.446 152 N N -1.028 117.621 118.700 -0.084 0.000 2.419 152 N HA 0.043 4.783 4.740 0.000 0.000 0.277 152 N C 0.222 175.425 175.510 -0.512 0.000 1.006 152 N CA -0.161 52.700 53.050 -0.314 0.000 0.923 152 N CB 1.849 40.028 38.487 -0.514 0.000 1.140 152 N HN -0.026 nan 8.380 nan 0.000 0.488 153 S N 1.581 116.920 115.700 -0.603 0.000 2.419 153 S HA -0.158 4.312 4.470 0.000 0.000 0.233 153 S C 1.102 175.317 174.600 -0.642 0.000 1.016 153 S CA 0.899 58.513 58.200 -0.976 0.000 0.974 153 S CB -0.154 62.675 63.200 -0.618 0.000 0.786 153 S HN 0.520 nan 8.310 nan 0.000 0.492 154 E N 0.633 120.564 120.200 -0.448 0.000 2.409 154 E HA -0.105 4.245 4.350 0.000 0.000 0.198 154 E C 1.082 177.631 176.600 -0.085 0.000 1.024 154 E CA 0.836 57.080 56.400 -0.261 0.000 0.861 154 E CB -0.262 29.279 29.700 -0.265 0.000 0.788 154 E HN 0.849 nan 8.360 nan 0.000 0.521 155 H N -1.693 117.333 119.070 -0.072 0.000 2.575 155 H HA 0.046 4.602 4.556 0.000 0.000 0.267 155 H C 1.176 176.611 175.328 0.177 0.000 0.966 155 H CA -0.366 55.707 56.048 0.042 0.000 1.165 155 H CB 0.369 30.159 29.762 0.046 0.000 1.433 155 H HN 0.060 nan 8.280 nan 0.000 0.544 156 Y N 1.580 121.951 120.300 0.119 0.000 2.081 156 Y HA -0.284 4.266 4.550 0.000 0.000 0.280 156 Y C 2.449 178.401 175.900 0.087 0.000 1.163 156 Y CA 1.422 59.573 58.100 0.085 0.000 1.135 156 Y CB -0.886 37.599 38.460 0.042 0.000 0.970 156 Y HN 0.307 nan 8.280 nan 0.000 0.498 157 N N 0.024 118.872 118.700 0.246 0.000 2.025 157 N HA -0.204 4.537 4.740 0.000 0.000 0.194 157 N C 1.760 177.348 175.510 0.130 0.000 1.044 157 N CA 1.449 54.590 53.050 0.151 0.000 0.851 157 N CB -0.469 38.080 38.487 0.102 0.000 1.036 157 N HN 0.144 nan 8.380 nan 0.000 0.422 158 I N 0.765 121.411 120.570 0.126 0.000 2.264 158 I HA -0.151 4.019 4.170 0.000 0.000 0.248 158 I C 1.665 177.836 176.117 0.089 0.000 1.111 158 I CA 1.061 62.415 61.300 0.090 0.000 1.382 158 I CB -0.409 37.633 38.000 0.071 0.000 1.060 158 I HN 0.331 nan 8.210 nan 0.000 0.418 159 I N -0.121 120.525 120.570 0.126 0.000 2.315 159 I HA -0.191 3.979 4.170 0.000 0.000 0.248 159 I C 2.507 178.670 176.117 0.077 0.000 1.117 159 I CA 1.314 62.681 61.300 0.111 0.000 1.404 159 I CB -1.067 37.038 38.000 0.175 0.000 1.071 159 I HN 0.315 nan 8.210 nan 0.000 0.419 160 G N 0.879 109.752 108.800 0.122 0.000 2.402 160 G HA2 -0.187 3.773 3.960 0.000 0.000 0.216 160 G HA3 -0.187 3.773 3.960 0.000 0.000 0.216 160 G C 1.771 176.763 174.900 0.154 0.000 1.162 160 G CA 0.251 45.458 45.100 0.179 0.000 0.777 160 G HN 0.248 nan 8.290 nan 0.000 0.539 161 R N -0.272 120.303 120.500 0.125 0.000 2.103 161 R HA -0.081 4.259 4.340 0.000 0.000 0.242 161 R C 2.494 178.866 176.300 0.120 0.000 1.142 161 R CA 1.366 57.542 56.100 0.127 0.000 0.960 161 R CB -0.759 29.578 30.300 0.061 0.000 0.858 161 R HN 0.440 nan 8.270 nan 0.000 0.439 162 L N 0.613 121.867 121.223 0.053 0.000 2.072 162 L HA -0.078 4.262 4.340 0.000 0.000 0.205 162 L C 2.027 178.868 176.870 -0.048 0.000 1.079 162 L CA 1.504 56.351 54.840 0.012 0.000 0.752 162 L CB -0.184 41.868 42.059 -0.011 0.000 0.906 162 L HN -0.041 nan 8.230 nan 0.000 0.436 163 I N -1.584 118.900 120.570 -0.143 0.000 2.333 163 I HA -0.166 4.004 4.170 0.000 0.000 0.246 163 I C 1.750 177.630 176.117 -0.395 0.000 1.106 163 I CA 1.535 62.616 61.300 -0.365 0.000 1.411 163 I CB -0.523 37.110 38.000 -0.611 0.000 1.082 163 I HN 0.233 nan 8.210 nan 0.000 0.420 164 Y N -1.669 118.682 120.300 0.085 0.000 2.382 164 Y HA -0.029 4.521 4.550 0.000 0.000 0.263 164 Y C 2.675 178.717 175.900 0.237 0.000 1.103 164 Y CA 0.878 59.036 58.100 0.098 0.000 1.223 164 Y CB -0.881 37.545 38.460 -0.056 0.000 1.124 164 Y HN 0.012 nan 8.280 nan 0.000 0.501 165 H N 0.399 119.637 119.070 0.280 0.000 2.466 165 H HA -0.174 4.382 4.556 0.000 0.000 0.297 165 H C 1.431 176.871 175.328 0.186 0.000 1.113 165 H CA 2.230 58.415 56.048 0.228 0.000 1.273 165 H CB -0.126 29.722 29.762 0.144 0.000 1.371 165 H HN 0.287 nan 8.280 nan 0.000 0.528 166 I N -1.951 118.737 120.570 0.196 0.000 3.341 166 I HA -0.092 4.078 4.170 0.000 0.000 0.243 166 I C 2.193 178.342 176.117 0.053 0.000 1.094 166 I CA 0.666 62.021 61.300 0.092 0.000 1.507 166 I CB -0.246 37.811 38.000 0.096 0.000 1.441 166 I HN 0.116 nan 8.210 nan 0.000 0.465 167 S N 0.393 116.121 115.700 0.047 0.000 2.383 167 S HA -0.215 4.255 4.470 0.000 0.000 0.227 167 S C 1.542 176.186 174.600 0.073 0.000 1.026 167 S CA 1.471 59.678 58.200 0.011 0.000 0.981 167 S CB -0.352 62.812 63.200 -0.060 0.000 0.818 167 S HN 0.589 nan 8.310 nan 0.000 0.472 168 W N 2.320 123.599 121.300 -0.034 0.000 2.480 168 W HA 0.156 4.816 4.660 0.000 0.000 0.299 168 W C 2.248 178.780 176.519 0.023 0.000 1.187 168 W CA 0.860 58.210 57.345 0.008 0.000 1.347 168 W CB -0.969 28.528 29.460 0.061 0.000 1.121 168 W HN 0.222 nan 8.180 nan 0.000 0.533 169 G N 1.456 110.321 108.800 0.108 0.000 2.503 169 G HA2 -0.325 3.635 3.960 0.000 0.000 0.221 169 G HA3 -0.325 3.635 3.960 0.000 0.000 0.221 169 G C 1.371 176.138 174.900 -0.221 0.000 1.131 169 G CA 1.354 46.350 45.100 -0.173 0.000 0.756 169 G HN 0.255 nan 8.290 nan 0.000 0.572 170 I N 0.603 121.091 120.570 -0.136 0.000 2.202 170 I HA -0.073 4.097 4.170 0.000 0.000 0.242 170 I C 2.733 178.766 176.117 -0.141 0.000 1.091 170 I CA 0.932 62.164 61.300 -0.113 0.000 1.368 170 I CB -0.634 37.325 38.000 -0.068 0.000 1.058 170 I HN 0.205 nan 8.210 nan 0.000 0.410 171 Q N -1.080 118.618 119.800 -0.170 0.000 2.172 171 Q HA -0.165 4.175 4.340 0.000 0.000 0.200 171 Q C 2.217 178.086 176.000 -0.218 0.000 0.964 171 Q CA 1.022 56.727 55.803 -0.163 0.000 0.855 171 Q CB -0.597 28.065 28.738 -0.127 0.000 0.918 171 Q HN 0.396 nan 8.270 nan 0.000 0.444 172 F N 2.141 121.723 119.950 -0.613 0.000 2.126 172 F HA -0.226 4.301 4.527 0.000 0.000 0.299 172 F C 2.330 177.906 175.800 -0.375 0.000 1.096 172 F CA 1.604 59.202 58.000 -0.669 0.000 1.255 172 F CB -0.011 38.230 39.000 -1.266 0.000 0.997 172 F HN 0.090 nan 8.300 nan 0.000 0.479 173 Q N -0.462 119.212 119.800 -0.209 0.000 2.050 173 Q HA -0.188 4.153 4.340 0.000 0.000 0.202 173 Q C 2.134 178.022 176.000 -0.187 0.000 0.980 173 Q CA 1.571 57.263 55.803 -0.185 0.000 0.840 173 Q CB -0.198 28.472 28.738 -0.113 0.000 0.898 173 Q HN 0.294 nan 8.270 nan 0.000 0.424 174 I N 0.965 121.440 120.570 -0.158 0.000 2.423 174 I HA -0.253 3.917 4.170 0.000 0.000 0.254 174 I C 2.175 178.206 176.117 -0.144 0.000 1.151 174 I CA 1.469 62.694 61.300 -0.126 0.000 1.421 174 I CB -1.012 36.929 38.000 -0.099 0.000 1.079 174 I HN 0.343 nan 8.210 nan 0.000 0.431 175 E N 0.740 120.818 120.200 -0.204 0.000 2.076 175 E HA -0.268 4.082 4.350 0.000 0.000 0.190 175 E C 2.202 178.670 176.600 -0.219 0.000 0.979 175 E CA 0.981 57.257 56.400 -0.206 0.000 0.807 175 E CB -0.087 29.458 29.700 -0.258 0.000 0.761 175 E HN 0.531 nan 8.360 nan 0.000 0.454 176 Q N 0.320 119.944 119.800 -0.293 0.000 2.167 176 Q HA -0.174 4.166 4.340 0.000 0.000 0.202 176 Q C 1.599 177.507 176.000 -0.153 0.000 0.970 176 Q CA 1.867 57.523 55.803 -0.246 0.000 0.855 176 Q CB -0.010 28.553 28.738 -0.291 0.000 0.911 176 Q HN 0.208 nan 8.270 nan 0.000 0.438 177 N N 0.197 118.815 118.700 -0.136 0.000 2.106 177 N HA -0.123 4.617 4.740 0.000 0.000 0.188 177 N C 1.508 176.970 175.510 -0.080 0.000 1.029 177 N CA 0.912 53.906 53.050 -0.093 0.000 0.848 177 N CB -0.419 38.019 38.487 -0.082 0.000 1.007 177 N HN 0.194 nan 8.380 nan 0.000 0.423 178 L N 2.173 123.344 121.223 -0.085 0.000 2.013 178 L HA -0.147 4.193 4.340 0.000 0.000 0.212 178 L C 2.339 179.170 176.870 -0.065 0.000 1.073 178 L CA 1.590 56.389 54.840 -0.068 0.000 0.753 178 L CB -1.080 40.937 42.059 -0.070 0.000 0.890 178 L HN 0.310 nan 8.230 nan 0.000 0.432 179 E N -0.192 119.960 120.200 -0.081 0.000 2.023 179 E HA -0.235 4.115 4.350 0.000 0.000 0.196 179 E C 2.366 178.932 176.600 -0.057 0.000 1.003 179 E CA 1.462 57.820 56.400 -0.070 0.000 0.809 179 E CB -0.277 29.371 29.700 -0.086 0.000 0.755 179 E HN 0.478 nan 8.360 nan 0.000 0.449 180 L N 0.647 121.833 121.223 -0.061 0.000 2.103 180 L HA -0.271 4.069 4.340 0.000 0.000 0.215 180 L C 2.661 179.508 176.870 -0.038 0.000 1.080 180 L CA 1.353 56.164 54.840 -0.048 0.000 0.764 180 L CB -0.430 41.599 42.059 -0.050 0.000 0.890 180 L HN 0.255 nan 8.230 nan 0.000 0.435 181 I N -1.194 119.353 120.570 -0.039 0.000 2.233 181 I HA -0.276 3.894 4.170 0.000 0.000 0.243 181 I C 2.602 178.702 176.117 -0.028 0.000 1.093 181 I CA 1.071 62.352 61.300 -0.032 0.000 1.380 181 I CB -0.317 37.664 38.000 -0.032 0.000 1.067 181 I HN 0.308 nan 8.210 nan 0.000 0.413 182 Q N 1.085 120.867 119.800 -0.031 0.000 2.234 182 Q HA -0.269 4.071 4.340 0.000 0.000 0.206 182 Q C 1.773 177.759 176.000 -0.024 0.000 0.980 182 Q CA 1.770 57.557 55.803 -0.027 0.000 0.869 182 Q CB -0.107 28.614 28.738 -0.029 0.000 0.912 182 Q HN 0.377 nan 8.270 nan 0.000 0.436 183 N N -0.284 118.400 118.700 -0.027 0.000 2.494 183 N HA 0.015 4.755 4.740 0.000 0.000 0.182 183 N C -0.636 174.863 175.510 -0.019 0.000 1.076 183 N CA 1.053 54.089 53.050 -0.023 0.000 0.908 183 N CB 0.483 38.955 38.487 -0.026 0.000 0.967 183 N HN 0.305 nan 8.380 nan 0.000 0.449 184 G N -0.681 108.107 108.800 -0.019 0.000 3.435 184 G HA2 -0.132 3.828 3.960 0.000 0.000 0.683 184 G HA3 -0.132 3.828 3.960 0.000 0.000 0.683 184 G C 0.546 175.436 174.900 -0.017 0.000 1.189 184 G CA -0.265 44.825 45.100 -0.016 0.000 1.069 184 G HN 0.516 nan 8.290 nan 0.000 0.508 185 V N 0.250 120.154 119.914 -0.016 0.000 2.667 185 V HA -0.041 4.079 4.120 0.000 0.000 0.252 185 V C 2.509 178.595 176.094 -0.013 0.000 1.065 185 V CA 2.274 64.565 62.300 -0.016 0.000 1.083 185 V CB -0.203 31.611 31.823 -0.015 0.000 0.692 185 V HN 0.923 nan 8.190 nan 0.000 0.468 186 E N 2.552 122.745 120.200 -0.012 0.000 2.110 186 E HA -0.289 4.061 4.350 0.000 0.000 0.193 186 E C 1.359 177.953 176.600 -0.010 0.000 0.988 186 E CA 2.021 58.415 56.400 -0.010 0.000 0.804 186 E CB -1.146 28.549 29.700 -0.009 0.000 0.745 186 E HN 0.785 nan 8.360 nan 0.000 0.458 187 N N 0.408 119.101 118.700 -0.011 0.000 2.535 187 N HA 0.086 4.826 4.740 0.000 0.000 0.203 187 N C -0.729 174.774 175.510 -0.012 0.000 1.301 187 N CA -0.085 52.959 53.050 -0.011 0.000 0.859 187 N CB -0.007 38.473 38.487 -0.012 0.000 1.055 187 N HN 0.025 nan 8.380 nan 0.000 0.457 188 L N -0.018 121.198 121.223 -0.012 0.000 2.381 188 L HA 0.324 4.664 4.340 0.000 0.000 0.268 188 L C 0.441 177.305 176.870 -0.010 0.000 0.997 188 L CA -0.671 54.162 54.840 -0.012 0.000 0.818 188 L CB 1.722 43.772 42.059 -0.014 0.000 1.310 188 L HN 0.001 nan 8.230 nan 0.000 0.416 189 S N 2.051 117.745 115.700 -0.009 0.000 2.612 189 S HA 0.053 4.523 4.470 0.000 0.000 0.253 189 S C 0.912 175.507 174.600 -0.008 0.000 1.346 189 S CA 0.693 58.888 58.200 -0.007 0.000 0.976 189 S CB 0.519 63.715 63.200 -0.006 0.000 0.949 189 S HN 0.724 nan 8.310 nan 0.000 0.584 190 Q N -0.251 119.546 119.800 -0.006 0.000 2.212 190 Q HA 0.112 4.453 4.340 0.000 0.000 0.199 190 Q C 1.749 177.745 176.000 -0.006 0.000 0.950 190 Q CA 1.279 57.078 55.803 -0.006 0.000 0.863 190 Q CB -0.451 28.284 28.738 -0.005 0.000 0.944 190 Q HN 0.732 nan 8.270 nan 0.000 0.465 191 E N 1.435 121.632 120.200 -0.006 0.000 2.031 191 E HA -0.186 4.164 4.350 0.000 0.000 0.193 191 E C 1.839 178.434 176.600 -0.007 0.000 0.994 191 E CA 1.885 58.282 56.400 -0.005 0.000 0.800 191 E CB -0.047 29.650 29.700 -0.004 0.000 0.752 191 E HN 0.609 nan 8.360 nan 0.000 0.447 192 E N -0.172 120.023 120.200 -0.008 0.000 2.038 192 E HA -0.185 4.165 4.350 0.000 0.000 0.195 192 E C 2.228 178.820 176.600 -0.012 0.000 1.000 192 E CA 1.363 57.757 56.400 -0.011 0.000 0.803 192 E CB -0.299 29.393 29.700 -0.012 0.000 0.750 192 E HN 0.050 nan 8.360 nan 0.000 0.448 193 S N 0.691 116.384 115.700 -0.012 0.000 2.420 193 S HA -0.183 4.287 4.470 0.000 0.000 0.237 193 S C 1.734 176.327 174.600 -0.012 0.000 1.023 193 S CA 1.207 59.399 58.200 -0.013 0.000 0.991 193 S CB -0.100 63.093 63.200 -0.011 0.000 0.792 193 S HN 0.216 nan 8.310 nan 0.000 0.488 194 K N 0.431 120.825 120.400 -0.010 0.000 2.021 194 K HA 0.079 4.399 4.320 0.000 0.000 0.205 194 K C 2.540 179.134 176.600 -0.010 0.000 1.047 194 K CA 0.942 57.224 56.287 -0.009 0.000 0.943 194 K CB -0.431 32.065 32.500 -0.007 0.000 0.725 194 K HN 0.129 nan 8.250 nan 0.000 0.439 195 S N 1.880 117.574 115.700 -0.010 0.000 2.377 195 S HA -0.179 4.291 4.470 0.000 0.000 0.224 195 S C 1.850 176.441 174.600 -0.015 0.000 1.042 195 S CA 1.242 59.435 58.200 -0.011 0.000 1.086 195 S CB -0.451 62.743 63.200 -0.011 0.000 0.995 195 S HN 0.263 nan 8.310 nan 0.000 0.428 196 L N 0.955 122.168 121.223 -0.018 0.000 1.991 196 L HA -0.144 4.196 4.340 0.000 0.000 0.221 196 L C 1.427 178.284 176.870 -0.022 0.000 1.079 196 L CA 1.347 56.173 54.840 -0.024 0.000 0.778 196 L CB -0.573 41.471 42.059 -0.025 0.000 0.893 196 L HN 0.331 nan 8.230 nan 0.000 0.437 200 I N 1.892 122.446 120.570 -0.026 0.000 2.163 200 I HA -0.301 3.869 4.170 0.000 0.000 0.243 200 I C 1.954 178.057 176.117 -0.022 0.000 1.085 200 I CA 1.597 62.880 61.300 -0.029 0.000 1.347 200 I CB -0.107 37.876 38.000 -0.028 0.000 1.044 200 I HN 0.120 nan 8.210 nan 0.000 0.408 201 K N 0.471 120.860 120.400 -0.017 0.000 2.063 201 K HA -0.169 4.151 4.320 0.000 0.000 0.208 201 K C 2.215 178.808 176.600 -0.011 0.000 1.048 201 K CA 1.947 58.226 56.287 -0.012 0.000 0.928 201 K CB -0.255 32.239 32.500 -0.009 0.000 0.713 201 K HN 0.315 nan 8.250 nan 0.000 0.442 202 S N 1.337 117.030 115.700 -0.012 0.000 2.370 202 S HA -0.165 4.305 4.470 0.000 0.000 0.226 202 S C 1.613 176.205 174.600 -0.013 0.000 1.033 202 S CA 1.499 59.694 58.200 -0.009 0.000 1.011 202 S CB -0.576 62.619 63.200 -0.008 0.000 0.852 202 S HN 0.371 nan 8.310 nan 0.000 0.457 203 N N 1.216 119.904 118.700 -0.021 0.000 2.120 203 N HA -0.044 4.696 4.740 0.000 0.000 0.188 203 N C 1.506 177.004 175.510 -0.021 0.000 1.024 203 N CA 1.112 54.146 53.050 -0.027 0.000 0.852 203 N CB -0.265 38.198 38.487 -0.040 0.000 1.003 203 N HN 0.187 nan 8.380 nan 0.000 0.424 204 L N 1.430 122.643 121.223 -0.017 0.000 2.376 204 L HA -0.057 4.283 4.340 0.000 0.000 0.219 204 L C 2.314 179.181 176.870 -0.006 0.000 1.133 204 L CA 1.067 55.901 54.840 -0.011 0.000 0.816 204 L CB -0.154 41.899 42.059 -0.010 0.000 0.933 204 L HN 0.186 nan 8.230 nan 0.000 0.449 205 E N -0.128 120.069 120.200 -0.005 0.000 2.051 205 E HA -0.162 4.188 4.350 0.000 0.000 0.189 205 E C 2.325 178.925 176.600 -0.000 0.000 0.979 205 E CA 0.936 57.335 56.400 -0.001 0.000 0.803 205 E CB 0.017 29.716 29.700 -0.001 0.000 0.761 205 E HN 0.449 nan 8.360 nan 0.000 0.451 206 I N 1.161 121.730 120.570 -0.003 0.000 2.163 206 I HA -0.302 3.868 4.170 0.000 0.000 0.243 206 I C 2.542 178.657 176.117 -0.003 0.000 1.085 206 I CA 1.166 62.465 61.300 -0.001 0.000 1.347 206 I CB -0.231 37.767 38.000 -0.004 0.000 1.044 206 I HN 0.058 nan 8.210 nan 0.000 0.408 207 K N 0.116 120.511 120.400 -0.008 0.000 2.242 207 K HA -0.321 3.999 4.320 0.000 0.000 0.206 207 K C 2.114 178.714 176.600 -0.000 0.000 1.045 207 K CA 1.793 58.076 56.287 -0.007 0.000 0.930 207 K CB -0.125 32.370 32.500 -0.007 0.000 0.726 207 K HN 0.417 nan 8.250 nan 0.000 0.462 208 Q N -0.015 119.786 119.800 0.003 0.000 2.089 208 Q HA -0.060 4.280 4.340 0.000 0.000 0.195 208 Q C 1.935 177.939 176.000 0.007 0.000 0.963 208 Q CA 0.582 56.389 55.803 0.007 0.000 0.834 208 Q CB 0.226 28.969 28.738 0.008 0.000 0.906 208 Q HN 0.203 nan 8.270 nan 0.000 0.452 209 R N 0.388 120.892 120.500 0.006 0.000 2.119 209 R HA -0.211 4.129 4.340 0.000 0.000 0.246 209 R C 2.364 178.668 176.300 0.007 0.000 1.146 209 R CA 1.338 57.443 56.100 0.008 0.000 0.962 209 R CB -0.841 29.465 30.300 0.010 0.000 0.863 209 R HN 0.273 nan 8.270 nan 0.000 0.442 210 L N 1.692 122.917 121.223 0.003 0.000 2.017 210 L HA -0.170 4.170 4.340 0.000 0.000 0.208 210 L C 2.504 179.372 176.870 -0.002 0.000 1.073 210 L CA 1.860 56.699 54.840 -0.001 0.000 0.745 210 L CB -0.443 41.611 42.059 -0.009 0.000 0.894 210 L HN 0.052 nan 8.230 nan 0.000 0.432 211 K N -0.559 119.841 120.400 0.000 0.000 2.057 211 K HA -0.274 4.046 4.320 0.000 0.000 0.207 211 K C 2.333 178.938 176.600 0.009 0.000 1.049 211 K CA 1.890 58.180 56.287 0.005 0.000 0.931 211 K CB -0.115 32.393 32.500 0.012 0.000 0.714 211 K HN 0.266 nan 8.250 nan 0.000 0.440 212 K N -0.162 120.244 120.400 0.010 0.000 2.026 212 K HA -0.108 4.212 4.320 0.000 0.000 0.208 212 K C 1.900 178.506 176.600 0.010 0.000 1.048 212 K CA 2.049 58.343 56.287 0.011 0.000 0.929 212 K CB -0.113 32.394 32.500 0.011 0.000 0.713 212 K HN 0.161 nan 8.250 nan 0.000 0.439 213 T N 2.226 116.785 114.554 0.008 0.000 2.580 213 T HA -0.206 4.144 4.350 0.000 0.000 0.265 213 T C 1.780 176.484 174.700 0.006 0.000 1.063 213 T CA 1.785 63.890 62.100 0.007 0.000 1.170 213 T CB -0.429 68.443 68.868 0.006 0.000 0.863 213 T HN 0.157 nan 8.240 nan 0.000 0.418 214 L N 1.045 122.268 121.223 0.001 0.000 2.051 214 L HA -0.215 4.125 4.340 0.000 0.000 0.214 214 L C 2.566 179.440 176.870 0.008 0.000 1.076 214 L CA 1.415 56.254 54.840 -0.002 0.000 0.758 214 L CB -0.930 41.125 42.059 -0.008 0.000 0.890 214 L HN 0.255 nan 8.230 nan 0.000 0.433 215 N N 0.169 118.876 118.700 0.013 0.000 2.149 215 N HA -0.223 4.517 4.740 0.000 0.000 0.188 215 N C 1.763 177.286 175.510 0.022 0.000 1.019 215 N CA 1.477 54.539 53.050 0.019 0.000 0.857 215 N CB -0.186 38.313 38.487 0.019 0.000 0.997 215 N HN 0.438 nan 8.380 nan 0.000 0.426 216 E N -0.140 120.071 120.200 0.018 0.000 2.106 216 E HA -0.082 4.268 4.350 0.000 0.000 0.192 216 E C 1.686 178.302 176.600 0.025 0.000 0.984 216 E CA 1.348 57.760 56.400 0.020 0.000 0.806 216 E CB -0.386 29.323 29.700 0.015 0.000 0.750 216 E HN 0.113 nan 8.360 nan 0.000 0.458 217 T N 0.916 115.483 114.554 0.021 0.000 2.674 217 T HA -0.098 4.252 4.350 0.000 0.000 0.265 217 T C 1.667 176.397 174.700 0.050 0.000 1.039 217 T CA 1.375 63.490 62.100 0.024 0.000 1.150 217 T CB -0.293 68.576 68.868 0.002 0.000 0.864 217 T HN 0.149 nan 8.240 nan 0.000 0.427 218 L N 0.430 121.679 121.223 0.044 0.000 2.043 218 L HA -0.196 4.144 4.340 0.000 0.000 0.212 218 L C 2.661 179.590 176.870 0.097 0.000 1.075 218 L CA 1.572 56.459 54.840 0.078 0.000 0.752 218 L CB -0.539 41.553 42.059 0.055 0.000 0.891 218 L HN 0.206 nan 8.230 nan 0.000 0.432 219 K N -0.217 120.219 120.400 0.060 0.000 2.032 219 K HA -0.138 4.182 4.320 0.000 0.000 0.209 219 K C 1.933 178.565 176.600 0.052 0.000 1.048 219 K CA 1.003 57.317 56.287 0.046 0.000 0.927 219 K CB -0.856 31.661 32.500 0.029 0.000 0.712 219 K HN 0.077 nan 8.250 nan 0.000 0.441 220 V N 0.147 120.099 119.914 0.062 0.000 2.255 220 V HA -0.285 3.835 4.120 0.000 0.000 0.247 220 V C 2.061 178.211 176.094 0.094 0.000 1.051 220 V CA 2.050 64.387 62.300 0.062 0.000 1.018 220 V CB -0.646 31.212 31.823 0.059 0.000 0.641 220 V HN 0.260 nan 8.190 nan 0.000 0.445 221 Y N 1.492 121.785 120.300 -0.012 0.000 2.165 221 Y HA -0.277 4.273 4.550 0.000 0.000 0.286 221 Y C 2.366 178.258 175.900 -0.013 0.000 1.155 221 Y CA 2.167 60.258 58.100 -0.014 0.000 1.164 221 Y CB -0.656 37.793 38.460 -0.017 0.000 0.978 221 Y HN 0.363 nan 8.280 nan 0.000 0.513 222 N N -0.589 118.121 118.700 0.017 0.000 2.120 222 N HA -0.268 4.472 4.740 0.000 0.000 0.188 222 N C 1.810 177.253 175.510 -0.111 0.000 1.024 222 N CA 1.101 54.100 53.050 -0.086 0.000 0.852 222 N CB -0.272 38.216 38.487 0.003 0.000 1.003 222 N HN 0.339 nan 8.380 nan 0.000 0.424 223 Q N 1.413 121.179 119.800 -0.056 0.000 2.170 223 Q HA -0.068 4.272 4.340 0.000 0.000 0.203 223 Q C 1.165 177.121 176.000 -0.073 0.000 0.976 223 Q CA 1.589 57.362 55.803 -0.050 0.000 0.858 223 Q CB -0.077 28.649 28.738 -0.020 0.000 0.907 223 Q HN 0.402 nan 8.270 nan 0.000 0.433 224 N N -1.600 117.040 118.700 -0.100 0.000 2.092 224 N HA -0.100 4.640 4.740 0.000 0.000 0.189 224 N C 1.530 176.946 175.510 -0.157 0.000 1.040 224 N CA 1.460 54.445 53.050 -0.107 0.000 0.845 224 N CB -0.141 38.293 38.487 -0.088 0.000 1.017 224 N HN 0.162 nan 8.380 nan 0.000 0.426 225 T N 1.169 115.551 114.554 -0.286 0.000 2.721 225 T HA -0.200 4.150 4.350 0.000 0.000 0.268 225 T C 1.831 176.432 174.700 -0.165 0.000 1.038 225 T CA 1.202 63.130 62.100 -0.288 0.000 1.145 225 T CB -0.216 68.413 68.868 -0.399 0.000 0.858 225 T HN 0.189 nan 8.240 nan 0.000 0.459 226 Q N 0.985 120.699 119.800 -0.143 0.000 1.975 226 Q HA -0.133 4.207 4.340 0.000 0.000 0.205 226 Q C 2.176 178.136 176.000 -0.067 0.000 0.990 226 Q CA 1.731 57.480 55.803 -0.090 0.000 0.845 226 Q CB -0.729 27.965 28.738 -0.074 0.000 0.913 226 Q HN 0.542 nan 8.270 nan 0.000 0.420 227 D N 0.335 120.701 120.400 -0.057 0.000 2.172 227 D HA -0.177 4.463 4.640 0.000 0.000 0.196 227 D C 1.612 177.892 176.300 -0.033 0.000 0.999 227 D CA 1.045 55.024 54.000 -0.036 0.000 0.856 227 D CB -0.549 40.234 40.800 -0.028 0.000 0.934 227 D HN 0.211 nan 8.370 nan 0.000 0.453 228 N N 0.907 119.578 118.700 -0.048 0.000 2.025 228 N HA -0.186 4.554 4.740 0.000 0.000 0.194 228 N C 1.581 177.068 175.510 -0.038 0.000 1.044 228 N CA 1.160 54.185 53.050 -0.042 0.000 0.851 228 N CB -0.226 38.225 38.487 -0.059 0.000 1.036 228 N HN 0.235 nan 8.380 nan 0.000 0.422 229 E N 0.683 120.849 120.200 -0.057 0.000 2.048 229 E HA -0.280 4.070 4.350 0.000 0.000 0.202 229 E C 1.879 178.457 176.600 -0.037 0.000 1.021 229 E CA 1.439 57.804 56.400 -0.059 0.000 0.825 229 E CB -0.192 29.467 29.700 -0.067 0.000 0.756 229 E HN 0.361 nan 8.360 nan 0.000 0.454 230 K N 0.462 120.847 120.400 -0.025 0.000 2.001 230 K HA -0.222 4.098 4.320 0.000 0.000 0.214 230 K C 2.331 178.944 176.600 0.021 0.000 1.050 230 K CA 1.749 58.032 56.287 -0.006 0.000 0.934 230 K CB -0.372 32.124 32.500 -0.006 0.000 0.718 230 K HN 0.054 nan 8.250 nan 0.000 0.443 231 I N 1.093 121.677 120.570 0.023 0.000 2.087 231 I HA -0.358 3.812 4.170 0.000 0.000 0.240 231 I C 2.356 178.534 176.117 0.102 0.000 1.054 231 I CA 1.219 62.550 61.300 0.052 0.000 1.311 231 I CB -0.307 37.710 38.000 0.030 0.000 1.024 231 I HN 0.206 nan 8.210 nan 0.000 0.402 232 L N 0.237 121.506 121.223 0.077 0.000 2.012 232 L HA -0.242 4.098 4.340 0.000 0.000 0.210 232 L C 2.540 179.533 176.870 0.205 0.000 1.073 232 L CA 2.308 57.229 54.840 0.135 0.000 0.748 232 L CB -1.191 40.879 42.059 0.018 0.000 0.891 232 L HN 0.303 nan 8.230 nan 0.000 0.431 233 A N -0.656 122.202 122.820 0.063 0.000 1.902 233 A HA -0.272 4.048 4.320 0.000 0.000 0.217 233 A C 2.264 179.945 177.584 0.162 0.000 1.181 233 A CA 1.736 53.805 52.037 0.053 0.000 0.623 233 A CB -0.669 18.326 19.000 -0.010 0.000 0.818 233 A HN 0.566 nan 8.150 nan 0.000 0.443 234 E N -0.545 119.737 120.200 0.135 0.000 2.058 234 E HA -0.329 4.021 4.350 0.000 0.000 0.194 234 E C 1.823 178.517 176.600 0.156 0.000 0.997 234 E CA 1.950 58.418 56.400 0.113 0.000 0.801 234 E CB -0.544 29.206 29.700 0.083 0.000 0.746 234 E HN 0.791 nan 8.360 nan 0.000 0.450 235 H N -0.988 118.180 119.070 0.164 0.000 2.290 235 H HA -0.158 4.398 4.556 0.000 0.000 0.298 235 H C 1.639 177.115 175.328 0.247 0.000 1.087 235 H CA 2.385 58.566 56.048 0.222 0.000 1.291 235 H CB -0.436 29.492 29.762 0.277 0.000 1.369 235 H HN 0.234 nan 8.280 nan 0.000 0.492 236 F N 0.951 121.002 119.950 0.168 0.000 2.065 236 F HA -0.224 4.303 4.527 0.000 0.000 0.298 236 F C 2.320 178.131 175.800 0.018 0.000 1.112 236 F CA 2.128 60.232 58.000 0.173 0.000 1.212 236 F CB -0.817 38.346 39.000 0.271 0.000 0.975 236 F HN 0.320 nan 8.300 nan 0.000 0.476 237 N N -0.533 118.286 118.700 0.198 0.000 2.289 237 N HA -0.186 4.554 4.740 0.000 0.000 0.184 237 N C 1.743 177.195 175.510 -0.097 0.000 1.016 237 N CA 1.002 54.085 53.050 0.054 0.000 0.872 237 N CB -0.137 38.376 38.487 0.044 0.000 0.973 237 N HN 0.261 nan 8.380 nan 0.000 0.433 238 K N -0.067 120.201 120.400 -0.220 0.000 2.007 238 K HA -0.086 4.234 4.320 0.000 0.000 0.206 238 K C 1.056 177.277 176.600 -0.631 0.000 1.047 238 K CA 1.186 57.190 56.287 -0.471 0.000 0.937 238 K CB 0.000 32.083 32.500 -0.694 0.000 0.718 238 K HN 0.237 nan 8.250 nan 0.000 0.438 239 Y N -1.720 118.274 120.300 -0.509 0.000 2.436 239 Y HA 0.015 4.565 4.550 0.000 0.000 0.288 239 Y C 1.033 176.549 175.900 -0.641 0.000 1.112 239 Y CA 0.202 57.893 58.100 -0.682 0.000 1.220 239 Y CB 0.378 38.181 38.460 -1.094 0.000 1.073 239 Y HN 0.045 nan 8.280 nan 0.000 0.552 240 Y N 0.547 120.790 120.300 -0.095 0.000 2.468 240 Y HA 0.124 4.674 4.550 0.000 0.000 0.268 240 Y C 2.061 177.909 175.900 -0.087 0.000 1.177 240 Y CA -0.849 57.182 58.100 -0.116 0.000 1.265 240 Y CB -0.225 38.118 38.460 -0.196 0.000 1.103 240 Y HN -0.011 nan 8.280 nan 0.000 0.522 241 K N 0.844 121.249 120.400 0.009 0.000 2.032 241 K HA -0.158 4.162 4.320 0.000 0.000 0.209 241 K C 0.011 176.584 176.600 -0.045 0.000 1.048 241 K CA 1.949 58.229 56.287 -0.012 0.000 0.927 241 K CB -0.001 32.475 32.500 -0.039 0.000 0.712 241 K HN 0.313 nan 8.250 nan 0.000 0.441 242 D N -3.144 117.222 120.400 -0.058 0.000 2.768 242 D HA 0.145 4.785 4.640 0.000 0.000 0.327 242 D C 0.720 176.986 176.300 -0.056 0.000 1.302 242 D CA -0.583 53.350 54.000 -0.111 0.000 0.897 242 D CB 0.314 41.089 40.800 -0.041 0.000 1.420 242 D HN -0.075 nan 8.370 nan 0.000 0.494 243 F N 0.603 120.569 119.950 0.026 0.000 2.216 243 F HA -0.117 4.410 4.527 0.000 0.000 0.300 243 F C 1.950 177.756 175.800 0.010 0.000 1.085 243 F CA 0.914 58.928 58.000 0.022 0.000 1.326 243 F CB 0.239 39.247 39.000 0.014 0.000 1.027 243 F HN 0.202 nan 8.300 nan 0.000 0.497 244 D N -0.710 119.799 120.400 0.181 0.000 2.347 244 D HA -0.088 4.552 4.640 0.000 0.000 0.215 244 D C 1.884 178.212 176.300 0.047 0.000 0.976 244 D CA 1.586 55.643 54.000 0.095 0.000 0.884 244 D CB -0.442 40.398 40.800 0.067 0.000 0.915 244 D HN 0.372 nan 8.370 nan 0.000 0.526 245 T N -0.848 113.722 114.554 0.027 0.000 3.100 245 T HA 0.118 4.468 4.350 0.000 0.000 0.253 245 T C 1.291 175.998 174.700 0.011 0.000 1.118 245 T CA -0.154 61.927 62.100 -0.031 0.000 1.058 245 T CB 0.147 68.959 68.868 -0.093 0.000 0.953 245 T HN -0.007 nan 8.240 nan 0.000 0.515 246 L N 1.180 122.440 121.223 0.062 0.000 2.476 246 L HA 0.246 4.586 4.340 0.000 0.000 0.264 246 L C 0.881 177.802 176.870 0.084 0.000 1.224 246 L CA -0.535 54.352 54.840 0.078 0.000 0.821 246 L CB 0.358 42.474 42.059 0.095 0.000 1.101 246 L HN 0.030 nan 8.230 nan 0.000 0.488 247 K N 1.245 121.667 120.400 0.036 0.000 2.295 247 K HA 0.225 4.545 4.320 0.000 0.000 0.270 247 K C -2.070 174.522 176.600 -0.012 0.000 1.011 247 K CA -1.440 54.856 56.287 0.015 0.000 0.953 247 K CB 0.082 32.532 32.500 -0.082 0.000 0.956 247 K HN 0.315 nan 8.250 nan 0.000 0.477 248 P HA -0.063 nan 4.420 nan 0.000 0.267 248 P C -0.030 177.203 177.300 -0.113 0.000 1.201 248 P CA 0.119 63.205 63.100 -0.024 0.000 0.775 248 P CB 0.527 32.239 31.700 0.021 0.000 0.854 249 A N 0.929 123.615 122.820 -0.224 0.000 2.119 249 A HA 0.115 4.435 4.320 0.000 0.000 0.216 249 A C 0.389 177.490 177.584 -0.806 0.000 1.152 249 A CA 1.025 52.742 52.037 -0.533 0.000 0.708 249 A CB -0.662 17.910 19.000 -0.713 0.000 0.805 249 A HN 0.487 nan 8.150 nan 0.000 0.460 250 F N 0.000 119.952 119.950 0.003 0.000 2.286 250 F HA 0.000 4.527 4.527 0.000 0.000 0.279 250 F CA 0.000 58.001 58.000 0.002 0.000 1.383 250 F CB 0.000 39.001 39.000 0.001 0.000 1.145 250 F HN 0.000 nan 8.300 nan 0.000 0.574