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 1afv_1_B DATA FIRST_RESID 1 DATA SEQUENCE PIVQNLQGQM VHQAISPRTL NAWVKVVEEK AFSPEVIPMF SALSEGATPQ DATA SEQUENCE DLNTMLNTVG GHQAAMQMLK ETINEEAAEW DRLHPVHAGP IAPGQMREPR DATA SEQUENCE GSDIAGTTST LQEQIGWMTH NPPIPVGEIY KRWIILGLNK IVRMYSPTSI DATA SEQUENCE L 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.315 177.300 0.024 0.000 1.155 1 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 1 P CB 0.000 31.679 31.700 -0.035 0.000 0.726 2 I N -1.933 118.645 120.570 0.014 0.000 4.779 2 I HA 0.036 4.206 4.170 -0.000 0.000 0.302 2 I C -0.656 175.467 176.117 0.009 0.000 1.110 2 I CA 0.155 61.471 61.300 0.028 0.000 1.434 2 I CB 0.399 38.435 38.000 0.060 0.000 1.881 2 I HN 0.046 nan 8.210 nan 0.000 0.516 3 V N 4.075 123.987 119.914 -0.003 0.000 3.273 3 V HA 0.095 4.215 4.120 -0.000 0.000 0.379 3 V C 1.548 177.626 176.094 -0.027 0.000 1.256 3 V CA 0.331 62.625 62.300 -0.011 0.000 1.455 3 V CB -0.876 30.937 31.823 -0.018 0.000 1.247 3 V HN 0.440 nan 8.190 nan 0.000 0.469 4 Q N 2.008 121.793 119.800 -0.026 0.000 1.858 4 Q HA -0.057 4.283 4.340 -0.000 0.000 0.224 4 Q C 1.107 177.090 176.000 -0.028 0.000 0.980 4 Q CA 1.546 57.328 55.803 -0.035 0.000 0.868 4 Q CB 0.044 28.762 28.738 -0.032 0.000 0.920 4 Q HN 0.660 nan 8.270 nan 0.000 0.427 5 N N -0.060 118.628 118.700 -0.020 0.000 2.282 5 N HA 0.140 4.880 4.740 -0.000 0.000 0.240 5 N C 0.464 175.969 175.510 -0.008 0.000 1.182 5 N CA -0.073 52.968 53.050 -0.015 0.000 0.874 5 N CB 1.254 39.733 38.487 -0.014 0.000 1.126 5 N HN 0.263 nan 8.380 nan 0.000 0.516 6 L N 0.114 121.334 121.223 -0.005 0.000 4.988 6 L HA -0.316 4.024 4.340 -0.000 0.000 0.439 6 L C 0.084 176.956 176.870 0.004 0.000 1.080 6 L CA 1.207 56.049 54.840 0.002 0.000 1.018 6 L CB -0.639 41.423 42.059 0.005 0.000 1.945 6 L HN 0.289 nan 8.230 nan 0.000 0.782 7 Q N 0.183 119.983 119.800 -0.000 0.000 2.639 7 Q HA 0.489 4.829 4.340 -0.000 0.000 0.301 7 Q C 0.442 176.443 176.000 0.002 0.000 1.029 7 Q CA 0.855 56.659 55.803 0.000 0.000 0.936 7 Q CB -0.021 28.715 28.738 -0.003 0.000 1.354 7 Q HN 0.376 nan 8.270 nan 0.000 0.417 8 G N -0.019 108.785 108.800 0.007 0.000 2.711 8 G HA2 0.458 4.418 3.960 -0.000 0.000 0.288 8 G HA3 0.458 4.418 3.960 -0.000 0.000 0.288 8 G C -0.935 173.976 174.900 0.019 0.000 1.451 8 G CA -0.729 44.378 45.100 0.012 0.000 1.186 8 G HN 0.074 nan 8.290 nan 0.000 0.560 9 Q N 1.272 121.085 119.800 0.020 0.000 3.038 9 Q HA 0.414 4.754 4.340 -0.000 0.000 0.231 9 Q C 2.081 178.100 176.000 0.032 0.000 1.160 9 Q CA -0.107 55.710 55.803 0.023 0.000 0.391 9 Q CB -0.088 28.660 28.738 0.017 0.000 5.612 9 Q HN 0.493 nan 8.270 nan 0.000 0.328 10 M N 0.380 119.998 119.600 0.029 0.000 2.706 10 M HA -0.029 4.451 4.480 -0.000 0.000 0.253 10 M C -0.388 175.949 176.300 0.062 0.000 1.063 10 M CA 0.372 55.689 55.300 0.030 0.000 1.067 10 M CB -0.693 31.916 32.600 0.015 0.000 1.423 10 M HN 0.039 nan 8.290 nan 0.000 0.530 11 V N 1.772 121.725 119.914 0.066 0.000 2.901 11 V HA 0.040 4.160 4.120 -0.000 0.000 0.307 11 V C 0.316 176.496 176.094 0.144 0.000 1.084 11 V CA 0.113 62.463 62.300 0.084 0.000 1.184 11 V CB -0.153 31.692 31.823 0.037 0.000 0.941 11 V HN 0.594 nan 8.190 nan 0.000 0.493 12 H N 3.081 122.146 119.070 -0.010 0.000 3.068 12 H HA 0.548 5.104 4.556 -0.000 0.000 0.342 12 H C -1.638 173.684 175.328 -0.011 0.000 1.284 12 H CA -1.053 54.989 56.048 -0.011 0.000 1.181 12 H CB 1.631 31.387 29.762 -0.011 0.000 1.898 12 H HN 0.649 nan 8.280 nan 0.000 0.540 13 Q N 1.226 120.805 119.800 -0.368 0.000 2.379 13 Q HA 0.658 4.998 4.340 -0.000 0.000 0.278 13 Q C -0.903 174.993 176.000 -0.174 0.000 1.068 13 Q CA -1.057 54.529 55.803 -0.360 0.000 0.816 13 Q CB 3.378 32.010 28.738 -0.177 0.000 1.387 13 Q HN 0.815 nan 8.270 nan 0.000 0.413 14 A N 1.732 124.475 122.820 -0.129 0.000 2.371 14 A HA 0.335 4.655 4.320 -0.000 0.000 0.257 14 A C 0.005 177.575 177.584 -0.022 0.000 1.089 14 A CA -0.399 51.623 52.037 -0.024 0.000 0.794 14 A CB 0.128 19.126 19.000 -0.004 0.000 1.029 14 A HN 0.838 nan 8.150 nan 0.000 0.488 15 I N 2.422 122.992 120.570 -0.001 0.000 2.752 15 I HA -0.013 4.157 4.170 -0.000 0.000 0.286 15 I C 0.920 177.038 176.117 0.001 0.000 1.180 15 I CA 0.251 61.547 61.300 -0.005 0.000 1.404 15 I CB 0.312 38.313 38.000 0.002 0.000 1.389 15 I HN 0.684 nan 8.210 nan 0.000 0.549 16 S N 8.503 124.198 115.700 -0.008 0.000 2.575 16 S HA 0.084 4.554 4.470 -0.000 0.000 0.295 16 S C -1.326 173.283 174.600 0.016 0.000 1.267 16 S CA -0.856 57.343 58.200 -0.002 0.000 1.074 16 S CB 0.879 64.074 63.200 -0.008 0.000 0.829 16 S HN 0.556 nan 8.310 nan 0.000 0.497 17 P HA -0.125 nan 4.420 nan 0.000 0.218 17 P C 1.328 178.651 177.300 0.038 0.000 1.146 17 P CA 0.834 63.954 63.100 0.033 0.000 0.813 17 P CB 0.151 31.866 31.700 0.026 0.000 0.778 18 R N -0.992 119.525 120.500 0.028 0.000 2.080 18 R HA -0.066 4.274 4.340 -0.000 0.000 0.236 18 R C 2.103 178.430 176.300 0.045 0.000 1.137 18 R CA 1.712 57.831 56.100 0.030 0.000 0.943 18 R CB -2.370 27.941 30.300 0.018 0.000 0.846 18 R HN 0.213 nan 8.270 nan 0.000 0.431 19 T N 2.634 117.211 114.554 0.038 0.000 2.746 19 T HA -0.067 4.283 4.350 -0.000 0.000 0.267 19 T C 2.018 176.776 174.700 0.096 0.000 1.039 19 T CA 1.057 63.185 62.100 0.047 0.000 1.142 19 T CB -0.280 68.593 68.868 0.008 0.000 0.866 19 T HN 0.126 nan 8.240 nan 0.000 0.444 20 L N 1.326 122.606 121.223 0.094 0.000 1.994 20 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 20 L C 2.316 179.295 176.870 0.181 0.000 1.071 20 L CA 1.459 56.389 54.840 0.150 0.000 0.745 20 L CB -0.400 41.726 42.059 0.113 0.000 0.892 20 L HN 0.163 nan 8.230 nan 0.000 0.431 21 N N 0.386 119.155 118.700 0.115 0.000 2.149 21 N HA -0.199 4.541 4.740 -0.000 0.000 0.188 21 N C 1.763 177.335 175.510 0.103 0.000 1.019 21 N CA 1.495 54.599 53.050 0.090 0.000 0.857 21 N CB -0.539 37.982 38.487 0.057 0.000 0.997 21 N HN 0.510 nan 8.380 nan 0.000 0.426 22 A N 0.856 123.751 122.820 0.126 0.000 1.902 22 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 22 A C 2.100 179.820 177.584 0.227 0.000 1.181 22 A CA 1.069 53.189 52.037 0.138 0.000 0.623 22 A CB -1.129 17.944 19.000 0.122 0.000 0.818 22 A HN 0.618 nan 8.150 nan 0.000 0.443 23 W N 1.036 122.365 121.300 0.048 0.000 2.355 23 W HA -0.221 4.439 4.660 -0.000 0.000 0.309 23 W C 1.718 178.277 176.519 0.066 0.000 1.206 23 W CA 1.970 59.362 57.345 0.078 0.000 1.284 23 W CB -0.064 29.460 29.460 0.107 0.000 1.145 23 W HN 0.226 nan 8.180 nan 0.000 0.502 24 V N 1.911 121.825 119.914 -0.001 0.000 2.214 24 V HA -0.406 3.714 4.120 -0.000 0.000 0.245 24 V C 2.661 178.657 176.094 -0.164 0.000 1.047 24 V CA 2.523 64.723 62.300 -0.167 0.000 0.998 24 V CB -1.596 30.197 31.823 -0.050 0.000 0.633 24 V HN 0.123 nan 8.190 nan 0.000 0.446 25 K N 0.469 120.833 120.400 -0.059 0.000 2.089 25 K HA -0.220 4.100 4.320 -0.000 0.000 0.210 25 K C 2.108 178.668 176.600 -0.066 0.000 1.048 25 K CA 2.117 58.375 56.287 -0.050 0.000 0.926 25 K CB -0.682 31.816 32.500 -0.005 0.000 0.714 25 K HN 0.359 nan 8.250 nan 0.000 0.448 26 V N 1.115 121.007 119.914 -0.037 0.000 2.252 26 V HA -0.264 3.856 4.120 -0.000 0.000 0.249 26 V C 2.567 178.586 176.094 -0.125 0.000 1.056 26 V CA 1.981 64.274 62.300 -0.011 0.000 1.022 26 V CB -0.325 31.595 31.823 0.161 0.000 0.641 26 V HN 0.174 nan 8.190 nan 0.000 0.445 27 V N -0.403 119.310 119.914 -0.335 0.000 2.667 27 V HA -0.192 3.928 4.120 -0.000 0.000 0.252 27 V C 2.315 178.231 176.094 -0.296 0.000 1.065 27 V CA 1.831 63.889 62.300 -0.403 0.000 1.083 27 V CB -0.612 30.791 31.823 -0.700 0.000 0.692 27 V HN 0.664 nan 8.190 nan 0.000 0.468 28 E N 0.131 120.191 120.200 -0.235 0.000 2.072 28 E HA -0.217 4.133 4.350 -0.000 0.000 0.191 28 E C 2.190 178.717 176.600 -0.122 0.000 0.985 28 E CA 1.055 57.355 56.400 -0.167 0.000 0.801 28 E CB 0.101 29.726 29.700 -0.126 0.000 0.750 28 E HN 0.486 nan 8.360 nan 0.000 0.452 29 E N -0.077 120.066 120.200 -0.095 0.000 2.276 29 E HA -0.026 4.324 4.350 -0.000 0.000 0.193 29 E C 1.248 177.813 176.600 -0.059 0.000 0.983 29 E CA 0.666 57.029 56.400 -0.063 0.000 0.861 29 E CB 0.393 30.071 29.700 -0.036 0.000 0.817 29 E HN -0.003 nan 8.360 nan 0.000 0.485 30 K N -0.625 119.734 120.400 -0.068 0.000 2.412 30 K HA 0.327 4.647 4.320 -0.000 0.000 0.202 30 K C 0.311 176.867 176.600 -0.073 0.000 1.102 30 K CA 0.571 56.830 56.287 -0.047 0.000 1.027 30 K CB 1.025 33.522 32.500 -0.003 0.000 0.931 30 K HN 0.130 nan 8.250 nan 0.000 0.557 31 A N 0.340 123.071 122.820 -0.147 0.000 5.949 31 A HA -0.268 4.052 4.320 -0.000 0.000 0.275 31 A C -0.008 177.493 177.584 -0.137 0.000 2.055 31 A CA 1.072 52.962 52.037 -0.244 0.000 0.713 31 A CB -1.477 17.404 19.000 -0.197 0.000 1.146 31 A HN 0.164 nan 8.150 nan 0.000 0.370 32 F N 1.861 121.737 119.950 -0.123 0.000 2.873 32 F HA 0.318 4.845 4.527 0.000 0.000 0.289 32 F C 1.692 177.403 175.800 -0.148 0.000 1.206 32 F CA 0.008 57.923 58.000 -0.142 0.000 1.401 32 F CB -1.011 37.858 39.000 -0.218 0.000 0.996 32 F HN 0.700 nan 8.300 nan 0.000 0.511 33 S N 0.869 116.612 115.700 0.071 0.000 2.593 33 S HA 0.147 4.617 4.470 -0.000 0.000 0.269 33 S C -1.138 173.493 174.600 0.052 0.000 1.334 33 S CA -1.013 57.203 58.200 0.026 0.000 1.015 33 S CB 0.790 63.998 63.200 0.014 0.000 0.912 33 S HN 0.118 nan 8.310 nan 0.000 0.541 34 P HA -0.225 nan 4.420 nan 0.000 0.219 34 P C 0.923 178.259 177.300 0.061 0.000 1.144 34 P CA 1.611 64.731 63.100 0.035 0.000 0.806 34 P CB -0.235 31.479 31.700 0.022 0.000 0.771 35 E N -0.543 119.700 120.200 0.072 0.000 2.502 35 E HA -0.009 4.341 4.350 -0.000 0.000 0.194 35 E C 1.799 178.490 176.600 0.152 0.000 1.062 35 E CA 0.001 56.457 56.400 0.092 0.000 0.867 35 E CB -0.688 29.056 29.700 0.073 0.000 0.888 35 E HN 0.040 nan 8.360 nan 0.000 0.510 36 V N 0.971 120.996 119.914 0.185 0.000 2.667 36 V HA -0.163 3.957 4.120 -0.000 0.000 0.252 36 V C 1.891 178.205 176.094 0.367 0.000 1.065 36 V CA 1.164 63.654 62.300 0.316 0.000 1.083 36 V CB -0.212 31.830 31.823 0.364 0.000 0.692 36 V HN 0.343 nan 8.190 nan 0.000 0.468 37 I N 0.325 121.024 120.570 0.215 0.000 2.133 37 I HA -0.098 4.072 4.170 -0.000 0.000 0.238 37 I C -0.034 176.201 176.117 0.197 0.000 1.074 37 I CA 1.484 62.895 61.300 0.185 0.000 1.342 37 I CB -1.663 36.392 38.000 0.092 0.000 1.053 37 I HN 0.327 nan 8.210 nan 0.000 0.404 38 P HA -0.176 nan 4.420 nan 0.000 0.214 38 P C 1.876 179.230 177.300 0.089 0.000 1.163 38 P CA 1.503 64.657 63.100 0.090 0.000 0.889 38 P CB -0.057 31.687 31.700 0.074 0.000 0.790 39 M N -2.396 117.295 119.600 0.152 0.000 2.213 39 M HA -0.123 4.357 4.480 -0.000 0.000 0.263 39 M C 2.057 178.418 176.300 0.102 0.000 1.062 39 M CA 1.492 56.889 55.300 0.163 0.000 1.105 39 M CB -1.749 31.012 32.600 0.267 0.000 1.385 39 M HN -0.036 nan 8.290 nan 0.000 0.417 40 F N 1.350 121.259 119.950 -0.069 0.000 2.046 40 F HA -0.199 4.328 4.527 -0.000 0.000 0.297 40 F C 2.424 178.012 175.800 -0.354 0.000 1.123 40 F CA 1.947 59.646 58.000 -0.502 0.000 1.199 40 F CB -0.688 38.027 39.000 -0.475 0.000 0.972 40 F HN 0.097 nan 8.300 nan 0.000 0.474 41 S N 0.739 116.203 115.700 -0.393 0.000 2.383 41 S HA -0.204 4.266 4.470 -0.000 0.000 0.229 41 S C 2.322 176.714 174.600 -0.346 0.000 1.030 41 S CA 1.149 59.085 58.200 -0.440 0.000 1.002 41 S CB -1.028 62.075 63.200 -0.162 0.000 0.829 41 S HN 0.592 nan 8.310 nan 0.000 0.467 42 A N 1.359 124.053 122.820 -0.210 0.000 1.902 42 A HA 0.039 4.359 4.320 -0.000 0.000 0.217 42 A C 1.771 179.248 177.584 -0.178 0.000 1.181 42 A CA 1.086 53.038 52.037 -0.142 0.000 0.623 42 A CB -0.589 18.375 19.000 -0.060 0.000 0.818 42 A HN 0.483 nan 8.150 nan 0.000 0.443 43 L N -0.332 120.754 121.223 -0.229 0.000 2.672 43 L HA 0.134 4.474 4.340 -0.000 0.000 0.236 43 L C 1.337 177.993 176.870 -0.356 0.000 1.186 43 L CA 0.396 55.105 54.840 -0.219 0.000 0.977 43 L CB 0.083 42.061 42.059 -0.135 0.000 1.203 43 L HN 0.345 nan 8.230 nan 0.000 0.448 44 S N -0.448 114.988 115.700 -0.441 0.000 2.941 44 S HA 0.127 4.597 4.470 -0.000 0.000 0.251 44 S C 0.421 174.836 174.600 -0.307 0.000 1.029 44 S CA -0.499 57.407 58.200 -0.490 0.000 1.062 44 S CB 0.003 62.662 63.200 -0.902 0.000 0.977 44 S HN 0.321 nan 8.310 nan 0.000 0.552 45 E N 1.680 121.752 120.200 -0.213 0.000 2.637 45 E HA 0.064 4.414 4.350 -0.000 0.000 0.231 45 E C 0.991 177.522 176.600 -0.116 0.000 1.226 45 E CA 0.479 56.793 56.400 -0.143 0.000 0.950 45 E CB -0.600 29.039 29.700 -0.102 0.000 1.049 45 E HN 0.635 nan 8.360 nan 0.000 0.494 46 G N 2.749 111.477 108.800 -0.119 0.000 2.412 46 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.297 46 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.297 46 G C 0.337 175.195 174.900 -0.069 0.000 0.965 46 G CA 0.251 45.299 45.100 -0.086 0.000 1.134 46 G HN 0.639 nan 8.290 nan 0.000 0.511 47 A N -0.164 122.602 122.820 -0.089 0.000 2.246 47 A HA 0.916 5.236 4.320 -0.000 0.000 0.291 47 A C 1.068 178.638 177.584 -0.023 0.000 1.103 47 A CA 0.579 52.583 52.037 -0.055 0.000 0.844 47 A CB 0.416 19.369 19.000 -0.078 0.000 1.136 47 A HN 1.726 nan 8.150 nan 0.000 0.500 48 T N -2.087 112.473 114.554 0.010 0.000 2.904 48 T HA 0.404 4.754 4.350 -0.000 0.000 0.290 48 T C -2.078 172.650 174.700 0.047 0.000 1.018 48 T CA -1.313 60.804 62.100 0.028 0.000 1.075 48 T CB 0.905 69.798 68.868 0.041 0.000 0.986 48 T HN 0.280 nan 8.240 nan 0.000 0.523 49 P HA -0.197 nan 4.420 nan 0.000 0.217 49 P C 1.722 179.087 177.300 0.107 0.000 1.151 49 P CA 1.223 64.373 63.100 0.084 0.000 0.849 49 P CB 0.074 31.704 31.700 -0.118 0.000 0.787 50 Q N -0.414 119.419 119.800 0.056 0.000 2.050 50 Q HA -0.205 4.135 4.340 -0.000 0.000 0.202 50 Q C 1.629 177.681 176.000 0.088 0.000 0.980 50 Q CA 1.672 57.514 55.803 0.065 0.000 0.840 50 Q CB -0.502 28.262 28.738 0.043 0.000 0.898 50 Q HN 0.174 nan 8.270 nan 0.000 0.424 51 D N 0.311 120.754 120.400 0.071 0.000 2.133 51 D HA -0.171 4.469 4.640 -0.000 0.000 0.195 51 D C 1.969 178.311 176.300 0.070 0.000 0.997 51 D CA 0.909 54.944 54.000 0.058 0.000 0.840 51 D CB -0.055 40.760 40.800 0.026 0.000 0.947 51 D HN 0.218 nan 8.370 nan 0.000 0.452 52 L N 1.242 122.520 121.223 0.092 0.000 2.017 52 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 52 L C 2.062 179.047 176.870 0.191 0.000 1.073 52 L CA 1.260 56.172 54.840 0.121 0.000 0.745 52 L CB -0.785 41.357 42.059 0.138 0.000 0.894 52 L HN 0.054 nan 8.230 nan 0.000 0.432 53 N N -1.054 117.789 118.700 0.239 0.000 2.149 53 N HA -0.175 4.565 4.740 -0.000 0.000 0.188 53 N C 1.605 177.219 175.510 0.172 0.000 1.019 53 N CA 1.856 55.039 53.050 0.223 0.000 0.857 53 N CB -0.007 38.592 38.487 0.187 0.000 0.997 53 N HN 0.415 nan 8.380 nan 0.000 0.426 54 T N 1.777 116.420 114.554 0.148 0.000 2.674 54 T HA -0.106 4.244 4.350 -0.000 0.000 0.265 54 T C 2.144 176.961 174.700 0.195 0.000 1.039 54 T CA 1.146 63.330 62.100 0.140 0.000 1.150 54 T CB -0.131 68.804 68.868 0.111 0.000 0.864 54 T HN 0.211 nan 8.240 nan 0.000 0.427 55 M N 0.593 120.324 119.600 0.217 0.000 2.082 55 M HA -0.094 4.386 4.480 -0.000 0.000 0.258 55 M C 2.373 178.995 176.300 0.537 0.000 1.071 55 M CA 1.825 57.341 55.300 0.361 0.000 1.103 55 M CB -0.862 31.799 32.600 0.101 0.000 1.307 55 M HN 0.166 nan 8.290 nan 0.000 0.409 56 L N -0.039 121.417 121.223 0.389 0.000 2.013 56 L HA -0.300 4.040 4.340 -0.000 0.000 0.212 56 L C 2.401 179.422 176.870 0.252 0.000 1.073 56 L CA 1.852 56.893 54.840 0.335 0.000 0.753 56 L CB -1.052 41.113 42.059 0.176 0.000 0.890 56 L HN 0.554 nan 8.230 nan 0.000 0.432 57 N N -0.791 118.028 118.700 0.198 0.000 2.149 57 N HA -0.197 4.543 4.740 -0.000 0.000 0.188 57 N C 1.626 177.213 175.510 0.128 0.000 1.019 57 N CA 1.794 54.928 53.050 0.140 0.000 0.857 57 N CB 0.096 38.655 38.487 0.120 0.000 0.997 57 N HN 0.279 nan 8.380 nan 0.000 0.426 58 T N -0.157 114.499 114.554 0.169 0.000 2.684 58 T HA -0.104 4.246 4.350 -0.000 0.000 0.267 58 T C 1.317 176.048 174.700 0.050 0.000 1.036 58 T CA 0.958 63.135 62.100 0.128 0.000 1.148 58 T CB -0.070 68.915 68.868 0.196 0.000 0.863 58 T HN 0.099 nan 8.240 nan 0.000 0.436 59 V N 1.680 121.616 119.914 0.036 0.000 2.933 59 V HA 0.486 4.606 4.120 -0.000 0.000 0.374 59 V C 1.161 177.240 176.094 -0.025 0.000 1.321 59 V CA -0.260 61.977 62.300 -0.104 0.000 1.290 59 V CB -0.270 31.301 31.823 -0.421 0.000 1.346 59 V HN 0.449 nan 8.190 nan 0.000 0.560 60 G N 0.236 109.059 108.800 0.039 0.000 3.455 60 G HA2 0.233 4.193 3.960 -0.000 0.000 0.250 60 G HA3 0.233 4.193 3.960 -0.000 0.000 0.250 60 G C 1.275 176.184 174.900 0.015 0.000 1.071 60 G CA 0.357 45.486 45.100 0.048 0.000 1.812 60 G HN 0.641 nan 8.290 nan 0.000 0.643 61 G N 0.749 109.547 108.800 -0.003 0.000 2.606 61 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.221 61 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.221 61 G C 0.707 175.692 174.900 0.141 0.000 1.152 61 G CA 1.215 46.343 45.100 0.047 0.000 0.765 61 G HN 0.879 nan 8.290 nan 0.000 0.595 62 H N -3.336 115.744 119.070 0.018 0.000 2.934 62 H HA 0.506 5.062 4.556 -0.000 0.000 0.340 62 H C 1.120 176.485 175.328 0.061 0.000 1.008 62 H CA -0.550 55.517 56.048 0.032 0.000 1.317 62 H CB 0.975 30.752 29.762 0.025 0.000 1.670 62 H HN 0.036 nan 8.280 nan 0.000 0.516 63 Q N 2.689 122.515 119.800 0.043 0.000 2.325 63 Q HA -0.263 4.077 4.340 -0.000 0.000 0.211 63 Q C 1.426 177.423 176.000 -0.005 0.000 0.988 63 Q CA 1.700 57.507 55.803 0.007 0.000 0.887 63 Q CB -0.575 28.178 28.738 0.026 0.000 0.915 63 Q HN 0.752 nan 8.270 nan 0.000 0.440 64 A N 2.057 124.906 122.820 0.048 0.000 1.829 64 A HA -0.032 4.288 4.320 -0.000 0.000 0.216 64 A C 2.536 180.113 177.584 -0.013 0.000 1.207 64 A CA 2.649 54.719 52.037 0.056 0.000 0.622 64 A CB -1.283 17.835 19.000 0.197 0.000 0.846 64 A HN 0.588 nan 8.150 nan 0.000 0.447 65 A N -1.464 121.311 122.820 -0.075 0.000 1.902 65 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 65 A C 2.089 179.650 177.584 -0.037 0.000 1.181 65 A CA 2.085 54.139 52.037 0.030 0.000 0.623 65 A CB -0.544 18.639 19.000 0.305 0.000 0.818 65 A HN 0.453 nan 8.150 nan 0.000 0.443 66 M N -0.440 119.108 119.600 -0.086 0.000 2.337 66 M HA -0.180 4.300 4.480 -0.000 0.000 0.261 66 M C 2.044 178.333 176.300 -0.018 0.000 1.067 66 M CA 1.780 57.061 55.300 -0.033 0.000 1.074 66 M CB -1.276 31.308 32.600 -0.025 0.000 1.395 66 M HN 0.671 nan 8.290 nan 0.000 0.431 67 Q N 0.377 120.165 119.800 -0.020 0.000 2.049 67 Q HA 0.013 4.353 4.340 -0.000 0.000 0.198 67 Q C 2.020 178.013 176.000 -0.011 0.000 0.971 67 Q CA 1.479 57.277 55.803 -0.009 0.000 0.833 67 Q CB -0.213 28.521 28.738 -0.007 0.000 0.896 67 Q HN 0.426 nan 8.270 nan 0.000 0.434 68 M N -0.319 119.272 119.600 -0.015 0.000 2.108 68 M HA -0.161 4.319 4.480 -0.000 0.000 0.261 68 M C 2.163 178.444 176.300 -0.033 0.000 1.066 68 M CA 1.361 56.650 55.300 -0.019 0.000 1.107 68 M CB -0.362 32.232 32.600 -0.010 0.000 1.356 68 M HN 0.408 nan 8.290 nan 0.000 0.406 69 L N 0.124 121.318 121.223 -0.049 0.000 2.056 69 L HA -0.238 4.102 4.340 -0.000 0.000 0.207 69 L C 2.542 179.402 176.870 -0.016 0.000 1.078 69 L CA 1.534 56.339 54.840 -0.060 0.000 0.749 69 L CB -0.310 41.695 42.059 -0.090 0.000 0.901 69 L HN 0.219 nan 8.230 nan 0.000 0.433 70 K N 0.126 120.526 120.400 -0.000 0.000 1.985 70 K HA -0.266 4.054 4.320 -0.000 0.000 0.210 70 K C 1.975 178.585 176.600 0.017 0.000 1.047 70 K CA 2.035 58.337 56.287 0.024 0.000 0.932 70 K CB -0.256 32.258 32.500 0.023 0.000 0.716 70 K HN 0.588 nan 8.250 nan 0.000 0.439 71 E N -0.354 119.846 120.200 0.001 0.000 2.097 71 E HA -0.218 4.132 4.350 -0.000 0.000 0.196 71 E C 1.703 178.292 176.600 -0.018 0.000 1.000 71 E CA 1.928 58.324 56.400 -0.008 0.000 0.804 71 E CB -0.615 29.078 29.700 -0.012 0.000 0.740 71 E HN 0.227 nan 8.360 nan 0.000 0.454 72 T N 1.371 115.913 114.554 -0.020 0.000 2.777 72 T HA -0.071 4.279 4.350 -0.000 0.000 0.266 72 T C 1.894 176.575 174.700 -0.032 0.000 1.040 72 T CA 1.177 63.257 62.100 -0.034 0.000 1.141 72 T CB -0.078 68.771 68.868 -0.031 0.000 0.868 72 T HN 0.132 nan 8.240 nan 0.000 0.444 73 I N 2.345 122.932 120.570 0.028 0.000 2.163 73 I HA -0.145 4.025 4.170 -0.000 0.000 0.243 73 I C 2.093 178.228 176.117 0.030 0.000 1.085 73 I CA 1.440 62.810 61.300 0.116 0.000 1.347 73 I CB -1.505 36.625 38.000 0.217 0.000 1.044 73 I HN 0.224 nan 8.210 nan 0.000 0.408 74 N N 1.079 119.786 118.700 0.012 0.000 2.069 74 N HA -0.190 4.550 4.740 -0.000 0.000 0.191 74 N C 1.763 177.222 175.510 -0.085 0.000 1.031 74 N CA 1.335 54.373 53.050 -0.019 0.000 0.852 74 N CB -0.297 38.188 38.487 -0.005 0.000 1.018 74 N HN 0.447 nan 8.380 nan 0.000 0.423 75 E N 0.333 120.474 120.200 -0.097 0.000 2.077 75 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 75 E C 1.461 177.924 176.600 -0.229 0.000 0.989 75 E CA 0.821 57.147 56.400 -0.124 0.000 0.800 75 E CB -0.030 29.612 29.700 -0.096 0.000 0.746 75 E HN 0.395 nan 8.360 nan 0.000 0.452 76 E N 0.454 120.430 120.200 -0.372 0.000 2.107 76 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 76 E C 2.028 177.976 176.600 -1.086 0.000 0.982 76 E CA 0.843 56.782 56.400 -0.769 0.000 0.809 76 E CB -0.168 28.884 29.700 -1.079 0.000 0.756 76 E HN 0.215 nan 8.360 nan 0.000 0.459 77 A N 1.446 123.781 122.820 -0.808 0.000 1.930 77 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 77 A C 2.385 179.893 177.584 -0.127 0.000 1.175 77 A CA 1.880 53.640 52.037 -0.461 0.000 0.627 77 A CB -0.432 18.545 19.000 -0.039 0.000 0.815 77 A HN 0.255 nan 8.150 nan 0.000 0.443 78 A N -0.296 122.454 122.820 -0.117 0.000 1.929 78 A HA -0.055 4.265 4.320 -0.000 0.000 0.216 78 A C 1.945 179.527 177.584 -0.004 0.000 1.176 78 A CA 1.937 53.958 52.037 -0.025 0.000 0.628 78 A CB -0.415 18.563 19.000 -0.037 0.000 0.816 78 A HN 0.541 nan 8.150 nan 0.000 0.444 79 E N -0.327 119.833 120.200 -0.066 0.000 2.051 79 E HA -0.222 4.128 4.350 -0.000 0.000 0.192 79 E C 1.822 178.466 176.600 0.073 0.000 0.991 79 E CA 1.547 57.928 56.400 -0.031 0.000 0.799 79 E CB -0.492 29.156 29.700 -0.087 0.000 0.748 79 E HN 0.688 nan 8.360 nan 0.000 0.449 80 W N 1.621 122.883 121.300 -0.063 0.000 2.318 80 W HA -0.249 4.411 4.660 0.000 0.000 0.313 80 W C 1.026 177.677 176.519 0.221 0.000 1.221 80 W CA 2.229 59.668 57.345 0.157 0.000 1.266 80 W CB -0.501 29.087 29.460 0.214 0.000 1.150 80 W HN 0.146 nan 8.180 nan 0.000 0.496 81 D N -0.215 120.381 120.400 0.328 0.000 2.144 81 D HA -0.206 4.434 4.640 -0.000 0.000 0.199 81 D C 2.250 178.602 176.300 0.087 0.000 0.984 81 D CA 1.370 55.499 54.000 0.215 0.000 0.834 81 D CB -0.638 40.265 40.800 0.172 0.000 0.955 81 D HN 0.225 nan 8.370 nan 0.000 0.465 82 R N 0.567 121.093 120.500 0.043 0.000 2.097 82 R HA -0.160 4.180 4.340 -0.000 0.000 0.236 82 R C 2.033 178.299 176.300 -0.057 0.000 1.135 82 R CA 1.292 57.386 56.100 -0.009 0.000 0.934 82 R CB -0.394 29.894 30.300 -0.020 0.000 0.846 82 R HN 0.267 nan 8.270 nan 0.000 0.431 83 L N -1.748 119.406 121.223 -0.115 0.000 2.645 83 L HA 0.208 4.548 4.340 -0.000 0.000 0.235 83 L C 0.168 176.760 176.870 -0.463 0.000 1.150 83 L CA 0.675 55.365 54.840 -0.250 0.000 0.911 83 L CB 0.147 42.036 42.059 -0.284 0.000 1.077 83 L HN 0.074 nan 8.230 nan 0.000 0.438 84 H N 1.530 120.467 119.070 -0.223 0.000 2.379 84 H HA 0.266 4.822 4.556 0.000 0.000 0.229 84 H C -1.725 173.563 175.328 -0.067 0.000 1.423 84 H CA -1.222 54.702 56.048 -0.206 0.000 1.375 84 H CB 0.916 30.467 29.762 -0.351 0.000 1.592 84 H HN 0.143 nan 8.280 nan 0.000 0.507 85 P HA -0.119 nan 4.420 nan 0.000 0.234 85 P C 1.047 178.374 177.300 0.044 0.000 1.162 85 P CA 0.387 63.491 63.100 0.008 0.000 0.759 85 P CB 0.574 32.246 31.700 -0.046 0.000 0.813 86 V N -0.219 119.756 119.914 0.101 0.000 3.883 86 V HA -0.279 3.841 4.120 -0.000 0.000 0.217 86 V C 0.704 176.873 176.094 0.126 0.000 0.472 86 V CA 1.094 63.465 62.300 0.118 0.000 0.955 86 V CB -2.818 29.062 31.823 0.096 0.000 1.038 86 V HN 0.588 nan 8.190 nan 0.000 1.215 87 H N 0.007 119.092 119.070 0.026 0.000 1.513 87 H HA -0.206 4.350 4.556 -0.000 0.000 0.319 87 H C 1.320 176.658 175.328 0.018 0.000 0.750 87 H CA 1.514 57.570 56.048 0.013 0.000 1.080 87 H CB -0.680 29.086 29.762 0.007 0.000 1.444 87 H HN 2.035 nan 8.280 nan 0.000 0.233 88 A N 1.555 124.344 122.820 -0.050 0.000 3.080 88 A HA -0.081 4.239 4.320 -0.000 0.000 0.254 88 A C 1.350 178.953 177.584 0.032 0.000 1.277 88 A CA 1.520 53.553 52.037 -0.006 0.000 1.065 88 A CB -1.695 17.337 19.000 0.053 0.000 1.160 88 A HN 2.266 nan 8.150 nan 0.000 0.886 89 G N -1.735 107.091 108.800 0.043 0.000 2.767 89 G HA2 0.220 4.180 3.960 -0.000 0.000 0.686 89 G HA3 0.220 4.180 3.960 -0.000 0.000 0.686 89 G C -1.625 173.313 174.900 0.063 0.000 1.213 89 G CA -0.019 45.110 45.100 0.049 0.000 0.803 89 G HN 1.222 nan 8.290 nan 0.000 0.603 90 P HA 0.267 nan 4.420 nan 0.000 0.230 90 P C 1.027 178.358 177.300 0.053 0.000 1.791 90 P CA -0.297 62.844 63.100 0.068 0.000 1.020 90 P CB -0.645 31.101 31.700 0.076 0.000 1.977 91 I N -1.212 119.387 120.570 0.048 0.000 2.741 91 I HA 0.338 4.508 4.170 -0.000 0.000 0.288 91 I C 0.189 176.326 176.117 0.033 0.000 1.192 91 I CA -0.230 61.093 61.300 0.037 0.000 1.426 91 I CB -0.408 37.613 38.000 0.036 0.000 1.367 91 I HN 0.374 nan 8.210 nan 0.000 0.563 92 A N 5.116 127.952 122.820 0.027 0.000 2.012 92 A HA -0.040 4.280 4.320 -0.000 0.000 0.504 92 A C -2.194 175.403 177.584 0.022 0.000 0.596 92 A CA -0.515 51.536 52.037 0.022 0.000 0.413 92 A CB -1.716 17.296 19.000 0.021 0.000 2.918 92 A HN 0.828 nan 8.150 nan 0.000 0.406 93 P HA 0.450 nan 4.420 nan 0.000 0.271 93 P C 0.981 178.286 177.300 0.008 0.000 1.233 93 P CA 1.144 64.253 63.100 0.015 0.000 0.764 93 P CB 0.849 32.557 31.700 0.012 0.000 0.825 94 G N 2.867 111.671 108.800 0.005 0.000 3.743 94 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.220 94 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.220 94 G C -0.019 174.877 174.900 -0.008 0.000 0.914 94 G CA -0.378 44.719 45.100 -0.004 0.000 0.851 94 G HN 0.654 nan 8.290 nan 0.000 0.573 95 Q N 0.502 120.306 119.800 0.006 0.000 2.299 95 Q HA 0.650 4.990 4.340 -0.000 0.000 0.246 95 Q C 1.546 177.542 176.000 -0.006 0.000 0.935 95 Q CA -0.351 55.458 55.803 0.010 0.000 0.887 95 Q CB 1.489 30.249 28.738 0.036 0.000 1.223 95 Q HN 0.196 nan 8.270 nan 0.000 0.439 96 M N 1.787 121.365 119.600 -0.036 0.000 2.195 96 M HA -0.217 4.263 4.480 -0.000 0.000 0.260 96 M C 0.052 176.370 176.300 0.031 0.000 1.066 96 M CA 1.976 57.215 55.300 -0.103 0.000 1.089 96 M CB -0.099 32.369 32.600 -0.220 0.000 1.377 96 M HN 0.965 nan 8.290 nan 0.000 0.411 97 R N 0.670 121.235 120.500 0.108 0.000 1.375 97 R HA -0.200 4.140 4.340 -0.000 0.000 0.445 97 R C -0.804 175.682 176.300 0.311 0.000 1.333 97 R CA 0.642 56.854 56.100 0.187 0.000 1.298 97 R CB -1.260 29.145 30.300 0.175 0.000 3.461 97 R HN 0.369 nan 8.270 nan 0.000 0.516 98 E N 3.682 124.020 120.200 0.230 0.000 2.316 98 E HA 0.297 4.647 4.350 -0.000 0.000 0.275 98 E C -1.900 174.765 176.600 0.109 0.000 1.029 98 E CA -1.621 54.896 56.400 0.195 0.000 0.871 98 E CB 0.760 30.564 29.700 0.173 0.000 1.022 98 E HN 0.399 nan 8.360 nan 0.000 0.418 99 P HA -0.022 nan 4.420 nan 0.000 0.263 99 P C -0.747 176.410 177.300 -0.238 0.000 1.195 99 P CA 0.196 62.935 63.100 -0.602 0.000 0.762 99 P CB 0.634 31.528 31.700 -1.342 0.000 0.799 100 R N 1.989 122.378 120.500 -0.185 0.000 2.573 100 R HA 0.421 4.761 4.340 -0.000 0.000 0.272 100 R C 1.844 178.050 176.300 -0.156 0.000 1.009 100 R CA -0.226 55.864 56.100 -0.017 0.000 1.059 100 R CB 0.541 30.867 30.300 0.042 0.000 1.112 100 R HN 0.510 nan 8.270 nan 0.000 0.517 101 G N 0.531 109.339 108.800 0.014 0.000 2.513 101 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.219 101 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.219 101 G C 1.232 176.130 174.900 -0.005 0.000 1.160 101 G CA 1.233 46.362 45.100 0.048 0.000 0.767 101 G HN 0.717 nan 8.290 nan 0.000 0.571 102 S N 0.876 116.566 115.700 -0.017 0.000 2.419 102 S HA -0.073 4.397 4.470 -0.000 0.000 0.233 102 S C 1.683 176.214 174.600 -0.116 0.000 1.016 102 S CA 1.707 59.881 58.200 -0.043 0.000 0.974 102 S CB -0.210 62.984 63.200 -0.010 0.000 0.786 102 S HN 0.417 nan 8.310 nan 0.000 0.492 103 D N 1.984 122.291 120.400 -0.154 0.000 2.091 103 D HA 0.122 4.762 4.640 -0.000 0.000 0.199 103 D C 1.840 177.925 176.300 -0.359 0.000 0.980 103 D CA 0.937 54.822 54.000 -0.191 0.000 0.831 103 D CB -0.364 40.305 40.800 -0.219 0.000 0.987 103 D HN 0.350 nan 8.370 nan 0.000 0.460 104 I N 0.940 121.188 120.570 -0.537 0.000 2.335 104 I HA -0.242 3.928 4.170 -0.000 0.000 0.251 104 I C 2.152 177.793 176.117 -0.792 0.000 1.129 104 I CA 0.891 61.773 61.300 -0.696 0.000 1.402 104 I CB -0.236 37.184 38.000 -0.967 0.000 1.069 104 I HN -0.016 nan 8.210 nan 0.000 0.424 105 A N 0.013 122.407 122.820 -0.710 0.000 2.119 105 A HA 0.176 4.496 4.320 -0.000 0.000 0.216 105 A C 2.024 179.099 177.584 -0.849 0.000 1.152 105 A CA 1.206 52.563 52.037 -1.133 0.000 0.708 105 A CB -0.440 18.356 19.000 -0.339 0.000 0.805 105 A HN 0.568 nan 8.150 nan 0.000 0.460 106 G N -2.028 106.503 108.800 -0.448 0.000 2.232 106 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.226 106 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.226 106 G C 1.222 176.060 174.900 -0.102 0.000 0.996 106 G CA 1.114 46.081 45.100 -0.222 0.000 0.626 106 G HN 0.918 nan 8.290 nan 0.000 0.509 107 T N -0.397 114.099 114.554 -0.096 0.000 2.821 107 T HA 0.058 4.408 4.350 -0.000 0.000 0.267 107 T C 2.008 176.698 174.700 -0.016 0.000 1.046 107 T CA 2.441 64.519 62.100 -0.036 0.000 1.139 107 T CB -0.491 68.364 68.868 -0.021 0.000 0.871 107 T HN 1.233 nan 8.240 nan 0.000 0.454 108 T N 0.259 114.802 114.554 -0.017 0.000 3.266 108 T HA 0.458 4.808 4.350 -0.000 0.000 0.278 108 T C 0.158 174.888 174.700 0.050 0.000 1.010 108 T CA -0.588 61.520 62.100 0.014 0.000 0.909 108 T CB -0.200 68.680 68.868 0.019 0.000 1.122 108 T HN 0.451 nan 8.240 nan 0.000 0.536 109 S N 0.885 116.616 115.700 0.052 0.000 2.538 109 S HA 0.662 5.132 4.470 -0.000 0.000 0.288 109 S C -0.085 174.546 174.600 0.051 0.000 1.108 109 S CA -0.794 57.482 58.200 0.127 0.000 0.971 109 S CB 1.588 64.948 63.200 0.267 0.000 1.041 109 S HN 0.453 nan 8.310 nan 0.000 0.483 110 T N 1.136 115.694 114.554 0.007 0.000 2.904 110 T HA 0.321 4.671 4.350 -0.000 0.000 0.290 110 T C 1.223 175.895 174.700 -0.047 0.000 1.018 110 T CA -1.026 61.055 62.100 -0.031 0.000 1.075 110 T CB 0.642 69.473 68.868 -0.061 0.000 0.986 110 T HN 0.599 nan 8.240 nan 0.000 0.523 111 L N 0.878 122.074 121.223 -0.044 0.000 2.043 111 L HA -0.166 4.174 4.340 -0.000 0.000 0.212 111 L C 2.400 179.204 176.870 -0.111 0.000 1.075 111 L CA 2.016 56.823 54.840 -0.055 0.000 0.752 111 L CB -1.123 40.910 42.059 -0.045 0.000 0.891 111 L HN 0.743 nan 8.230 nan 0.000 0.432 112 Q N 0.051 119.768 119.800 -0.138 0.000 2.084 112 Q HA -0.201 4.139 4.340 -0.000 0.000 0.202 112 Q C 2.007 177.857 176.000 -0.250 0.000 0.978 112 Q CA 1.543 57.234 55.803 -0.187 0.000 0.844 112 Q CB -0.277 28.362 28.738 -0.165 0.000 0.898 112 Q HN 0.642 nan 8.270 nan 0.000 0.426 113 E N 0.855 120.879 120.200 -0.293 0.000 2.038 113 E HA -0.230 4.120 4.350 -0.000 0.000 0.195 113 E C 2.133 178.376 176.600 -0.594 0.000 1.000 113 E CA 1.180 57.233 56.400 -0.579 0.000 0.803 113 E CB -0.114 29.257 29.700 -0.548 0.000 0.750 113 E HN 0.464 nan 8.360 nan 0.000 0.448 114 Q N 0.152 119.881 119.800 -0.118 0.000 2.112 114 Q HA -0.201 4.139 4.340 -0.000 0.000 0.206 114 Q C 2.299 178.332 176.000 0.055 0.000 0.987 114 Q CA 1.172 57.086 55.803 0.186 0.000 0.858 114 Q CB -0.133 28.677 28.738 0.120 0.000 0.905 114 Q HN 0.297 nan 8.270 nan 0.000 0.420 115 I N 0.433 120.954 120.570 -0.081 0.000 2.179 115 I HA -0.179 3.991 4.170 -0.000 0.000 0.242 115 I C 2.397 178.454 176.117 -0.100 0.000 1.088 115 I CA 1.727 62.972 61.300 -0.091 0.000 1.357 115 I CB -1.852 36.046 38.000 -0.171 0.000 1.051 115 I HN 0.276 nan 8.210 nan 0.000 0.409 116 G N 0.270 108.930 108.800 -0.233 0.000 2.469 116 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.219 116 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.219 116 G C 1.490 176.267 174.900 -0.204 0.000 1.150 116 G CA 0.361 45.283 45.100 -0.297 0.000 0.763 116 G HN 0.308 nan 8.290 nan 0.000 0.561 117 W N 0.411 121.660 121.300 -0.084 0.000 2.388 117 W HA 0.154 4.814 4.660 0.000 0.000 0.294 117 W C 2.574 179.089 176.519 -0.006 0.000 1.212 117 W CA 0.525 57.839 57.345 -0.052 0.000 1.271 117 W CB -0.560 28.856 29.460 -0.075 0.000 1.126 117 W HN 0.229 nan 8.180 nan 0.000 0.535 118 M N 0.100 119.815 119.600 0.192 0.000 2.659 118 M HA -0.019 4.461 4.480 -0.000 0.000 0.243 118 M C 0.363 176.718 176.300 0.091 0.000 1.111 118 M CA 1.090 56.460 55.300 0.117 0.000 1.070 118 M CB -0.331 32.315 32.600 0.076 0.000 1.525 118 M HN -0.178 nan 8.290 nan 0.000 0.517 119 T N -2.596 112.018 114.554 0.100 0.000 3.583 119 T HA 0.339 4.689 4.350 -0.000 0.000 0.266 119 T C -0.742 174.061 174.700 0.171 0.000 1.296 119 T CA -0.633 61.522 62.100 0.092 0.000 1.668 119 T CB 0.195 69.091 68.868 0.047 0.000 0.832 119 T HN 0.280 nan 8.240 nan 0.000 0.649 120 H N 1.210 120.301 119.070 0.035 0.000 3.017 120 H HA 0.346 4.901 4.556 -0.000 0.000 0.346 120 H C -0.889 174.467 175.328 0.046 0.000 1.286 120 H CA -0.847 55.221 56.048 0.034 0.000 1.120 120 H CB 1.655 31.447 29.762 0.049 0.000 1.860 120 H HN 0.409 nan 8.280 nan 0.000 0.542 121 N N 2.796 121.283 118.700 -0.355 0.000 2.357 121 N HA 0.047 4.787 4.740 -0.000 0.000 0.257 121 N C -2.537 172.977 175.510 0.007 0.000 1.250 121 N CA -0.288 52.656 53.050 -0.176 0.000 0.862 121 N CB -0.341 38.006 38.487 -0.233 0.000 1.066 121 N HN 0.437 nan 8.380 nan 0.000 0.468 122 P HA -0.127 nan 4.420 nan 0.000 0.016 122 P C -2.528 174.848 177.300 0.127 0.000 0.648 122 P CA -0.061 63.086 63.100 0.079 0.000 1.035 122 P CB -0.771 30.980 31.700 0.086 0.000 1.906 123 P HA 0.008 nan 4.420 nan 0.000 0.261 123 P C 0.138 177.513 177.300 0.124 0.000 1.203 123 P CA 0.426 63.604 63.100 0.129 0.000 0.767 123 P CB 0.561 32.313 31.700 0.086 0.000 0.785 124 I N 7.602 128.268 120.570 0.161 0.000 2.308 124 I HA 0.085 4.255 4.170 -0.000 0.000 0.293 124 I C -1.410 174.729 176.117 0.037 0.000 1.078 124 I CA -2.455 58.903 61.300 0.095 0.000 1.292 124 I CB 0.870 38.905 38.000 0.058 0.000 1.423 124 I HN 0.170 nan 8.210 nan 0.000 0.493 125 P HA 0.010 nan 4.420 nan 0.000 0.232 125 P C 1.326 178.534 177.300 -0.152 0.000 1.738 125 P CA 0.006 63.078 63.100 -0.047 0.000 0.948 125 P CB -0.192 31.486 31.700 -0.035 0.000 1.943 126 V N -0.319 119.477 119.914 -0.197 0.000 2.277 126 V HA -0.261 3.859 4.120 -0.000 0.000 0.253 126 V C 2.369 178.288 176.094 -0.291 0.000 1.067 126 V CA 2.495 64.579 62.300 -0.361 0.000 1.047 126 V CB -2.391 29.231 31.823 -0.335 0.000 0.649 126 V HN 0.288 nan 8.190 nan 0.000 0.447 127 G N -0.607 108.108 108.800 -0.141 0.000 2.402 127 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.216 127 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.216 127 G C 1.435 176.265 174.900 -0.117 0.000 1.162 127 G CA 0.904 45.958 45.100 -0.077 0.000 0.777 127 G HN 0.568 nan 8.290 nan 0.000 0.539 128 E N 0.464 120.582 120.200 -0.136 0.000 2.077 128 E HA -0.029 4.321 4.350 -0.000 0.000 0.193 128 E C 2.507 178.985 176.600 -0.204 0.000 0.989 128 E CA 0.623 56.940 56.400 -0.139 0.000 0.800 128 E CB -0.272 29.371 29.700 -0.094 0.000 0.746 128 E HN 0.516 nan 8.360 nan 0.000 0.452 129 I N -0.296 120.090 120.570 -0.307 0.000 2.179 129 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 129 I C 2.116 177.738 176.117 -0.826 0.000 1.088 129 I CA 1.236 62.232 61.300 -0.507 0.000 1.357 129 I CB -0.390 37.211 38.000 -0.665 0.000 1.051 129 I HN 0.206 nan 8.210 nan 0.000 0.409 130 Y N 1.978 121.733 120.300 -0.909 0.000 2.207 130 Y HA -0.276 4.274 4.550 -0.000 0.000 0.287 130 Y C 2.503 178.209 175.900 -0.322 0.000 1.156 130 Y CA 1.562 59.204 58.100 -0.763 0.000 1.182 130 Y CB -0.405 37.766 38.460 -0.480 0.000 0.979 130 Y HN 0.025 nan 8.280 nan 0.000 0.521 131 K N -0.002 120.237 120.400 -0.268 0.000 2.280 131 K HA -0.163 4.157 4.320 -0.000 0.000 0.202 131 K C 2.121 178.673 176.600 -0.081 0.000 1.047 131 K CA 1.057 57.240 56.287 -0.174 0.000 0.942 131 K CB 0.018 32.427 32.500 -0.152 0.000 0.739 131 K HN 0.355 nan 8.250 nan 0.000 0.457 132 R N -0.630 119.804 120.500 -0.109 0.000 2.062 132 R HA -0.086 4.254 4.340 -0.000 0.000 0.226 132 R C 2.097 178.498 176.300 0.167 0.000 1.125 132 R CA 1.270 57.388 56.100 0.029 0.000 0.966 132 R CB -0.292 30.039 30.300 0.052 0.000 0.861 132 R HN 0.250 nan 8.270 nan 0.000 0.433 133 W N 1.457 122.738 121.300 -0.032 0.000 2.335 133 W HA -0.088 4.572 4.660 0.000 0.000 0.311 133 W C 2.055 178.514 176.519 -0.101 0.000 1.213 133 W CA 0.313 57.639 57.345 -0.032 0.000 1.274 133 W CB -1.043 28.431 29.460 0.025 0.000 1.148 133 W HN 0.040 nan 8.180 nan 0.000 0.498 134 I N -0.078 120.498 120.570 0.010 0.000 2.163 134 I HA -0.339 3.831 4.170 -0.000 0.000 0.243 134 I C 2.291 178.331 176.117 -0.128 0.000 1.085 134 I CA 1.519 62.727 61.300 -0.152 0.000 1.347 134 I CB -0.714 37.091 38.000 -0.325 0.000 1.044 134 I HN -0.144 nan 8.210 nan 0.000 0.408 135 I N 0.099 120.645 120.570 -0.040 0.000 2.264 135 I HA -0.305 3.865 4.170 -0.000 0.000 0.248 135 I C 2.384 178.488 176.117 -0.022 0.000 1.111 135 I CA 1.251 62.539 61.300 -0.020 0.000 1.382 135 I CB -0.248 37.793 38.000 0.069 0.000 1.060 135 I HN 0.204 nan 8.210 nan 0.000 0.418 136 L N 0.655 121.891 121.223 0.020 0.000 2.131 136 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 136 L C 2.509 179.363 176.870 -0.027 0.000 1.092 136 L CA 1.936 56.786 54.840 0.015 0.000 0.759 136 L CB -1.218 40.870 42.059 0.049 0.000 0.903 136 L HN 0.221 nan 8.230 nan 0.000 0.435 137 G N -1.177 107.595 108.800 -0.048 0.000 2.394 137 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.214 137 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.214 137 G C 1.667 176.480 174.900 -0.144 0.000 1.176 137 G CA 0.488 45.538 45.100 -0.083 0.000 0.786 137 G HN 0.289 nan 8.290 nan 0.000 0.533 138 L N 1.381 122.486 121.223 -0.196 0.000 2.017 138 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 138 L C 2.823 179.573 176.870 -0.200 0.000 1.073 138 L CA 1.738 56.411 54.840 -0.278 0.000 0.745 138 L CB -0.542 41.342 42.059 -0.291 0.000 0.894 138 L HN 0.525 nan 8.230 nan 0.000 0.432 139 N N -1.197 117.437 118.700 -0.110 0.000 2.459 139 N HA -0.161 4.579 4.740 -0.000 0.000 0.181 139 N C 1.648 177.127 175.510 -0.052 0.000 1.046 139 N CA 0.324 53.335 53.050 -0.066 0.000 0.904 139 N CB 0.038 38.508 38.487 -0.027 0.000 0.964 139 N HN 0.177 nan 8.380 nan 0.000 0.444 140 K N 1.050 121.416 120.400 -0.056 0.000 2.167 140 K HA 0.093 4.413 4.320 -0.000 0.000 0.203 140 K C 1.957 178.544 176.600 -0.021 0.000 1.052 140 K CA 0.393 56.662 56.287 -0.031 0.000 0.956 140 K CB -0.120 32.363 32.500 -0.028 0.000 0.735 140 K HN 0.345 nan 8.250 nan 0.000 0.451 141 I N 0.584 121.118 120.570 -0.061 0.000 2.110 141 I HA -0.266 3.904 4.170 -0.000 0.000 0.236 141 I C 2.250 178.366 176.117 -0.002 0.000 1.068 141 I CA 0.933 62.221 61.300 -0.020 0.000 1.333 141 I CB -0.557 37.334 38.000 -0.182 0.000 1.054 141 I HN -0.196 nan 8.210 nan 0.000 0.402 142 V N 1.125 120.978 119.914 -0.102 0.000 2.277 142 V HA -0.386 3.734 4.120 -0.000 0.000 0.253 142 V C 2.645 178.729 176.094 -0.017 0.000 1.067 142 V CA 2.486 64.737 62.300 -0.081 0.000 1.047 142 V CB -0.976 30.804 31.823 -0.071 0.000 0.649 142 V HN 0.452 nan 8.190 nan 0.000 0.447 143 R N -0.154 120.345 120.500 -0.002 0.000 2.082 143 R HA -0.142 4.198 4.340 -0.000 0.000 0.234 143 R C 1.712 178.042 176.300 0.049 0.000 1.136 143 R CA 2.015 58.126 56.100 0.018 0.000 0.935 143 R CB -0.213 30.094 30.300 0.012 0.000 0.842 143 R HN 0.432 nan 8.270 nan 0.000 0.430 144 M N 0.295 119.937 119.600 0.070 0.000 2.866 144 M HA 0.112 4.592 4.480 -0.000 0.000 0.231 144 M C -1.271 175.158 176.300 0.215 0.000 1.302 144 M CA 0.154 55.516 55.300 0.103 0.000 1.083 144 M CB 0.674 33.318 32.600 0.073 0.000 1.499 144 M HN 0.229 nan 8.290 nan 0.000 0.451 145 Y N -1.420 118.900 120.300 0.034 0.000 1.916 145 Y HA 0.258 4.808 4.550 -0.000 0.000 0.309 145 Y C -0.579 175.368 175.900 0.079 0.000 1.182 145 Y CA -0.557 57.580 58.100 0.060 0.000 1.772 145 Y CB -0.519 37.992 38.460 0.085 0.000 1.264 145 Y HN 0.070 nan 8.280 nan 0.000 0.373 146 S N 4.082 119.767 115.700 -0.025 0.000 5.768 146 S HA 0.370 4.840 4.470 -0.000 0.000 0.129 146 S C -2.359 172.216 174.600 -0.042 0.000 1.124 146 S CA 0.815 58.936 58.200 -0.131 0.000 1.411 146 S CB -0.727 62.427 63.200 -0.076 0.000 1.995 146 S HN 0.661 nan 8.310 nan 0.000 0.565 147 P HA 0.461 nan 4.420 nan 0.000 0.306 147 P C 0.358 177.679 177.300 0.035 0.000 1.309 147 P CA 0.308 63.417 63.100 0.014 0.000 0.759 147 P CB 0.702 32.411 31.700 0.015 0.000 1.314 148 T N -2.512 112.059 114.554 0.028 0.000 3.401 148 T HA 0.277 4.627 4.350 -0.000 0.000 0.225 148 T C 0.896 175.614 174.700 0.030 0.000 0.961 148 T CA 0.276 62.395 62.100 0.032 0.000 1.429 148 T CB -0.709 68.172 68.868 0.022 0.000 1.213 148 T HN 0.516 nan 8.240 nan 0.000 0.440 149 S N 0.302 116.015 115.700 0.022 0.000 2.873 149 S HA 0.462 4.932 4.470 -0.000 0.000 0.303 149 S C -0.772 173.836 174.600 0.015 0.000 1.222 149 S CA -0.808 57.403 58.200 0.019 0.000 0.923 149 S CB 0.485 63.695 63.200 0.017 0.000 1.286 149 S HN 0.705 nan 8.310 nan 0.000 0.571 150 I N 1.677 122.255 120.570 0.013 0.000 2.366 150 I HA 0.340 4.510 4.170 -0.000 0.000 0.302 150 I C -0.605 175.517 176.117 0.009 0.000 1.194 150 I CA -0.012 61.294 61.300 0.010 0.000 1.667 150 I CB -1.104 36.901 38.000 0.009 0.000 1.501 150 I HN 0.213 nan 8.210 nan 0.000 0.776 151 L N 0.000 121.228 121.223 0.009 0.000 2.949 151 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 151 L CA 0.000 54.844 54.840 0.007 0.000 0.813 151 L CB 0.000 42.063 42.059 0.007 0.000 0.961 151 L HN 0.000 nan 8.230 nan 0.000 0.502