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 1jp8_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSEGEWQLV LHVWAKVEAD VAGHGQDILI RLFKSHPETL EKFDRFKHLK DATA SEQUENCE TEAEMKASED LKKHGVTVLT ALGAILKKKG HHEAELKPLA QSHATKHKIP DATA SEQUENCE IKYLEFISEA IIHVLHSRHP GDFGADAQGA MNKALELFRK DIAAKYKELG DATA SEQUENCE YQ 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.069 176.094 -0.042 0.000 1.182 1 V CA 0.000 62.311 62.300 0.019 0.000 1.235 1 V CB 0.000 31.859 31.823 0.061 0.000 1.184 2 L N 2.650 123.818 121.223 -0.092 0.000 2.343 2 L HA 0.836 5.178 4.340 0.003 0.000 0.275 2 L C 0.989 177.800 176.870 -0.098 0.000 1.056 2 L CA 0.500 55.151 54.840 -0.317 0.000 0.804 2 L CB 1.785 43.220 42.059 -1.039 0.000 1.203 2 L HN 1.122 nan 8.230 nan 0.000 0.440 3 S N 0.082 115.731 115.700 -0.084 0.000 2.624 3 S HA 0.182 4.654 4.470 0.003 0.000 0.263 3 S C 0.938 175.625 174.600 0.145 0.000 1.287 3 S CA -0.295 57.931 58.200 0.043 0.000 0.990 3 S CB 0.898 64.103 63.200 0.009 0.000 0.950 3 S HN 0.625 nan 8.310 nan 0.000 0.561 4 E N 1.237 121.543 120.200 0.176 0.000 2.110 4 E HA -0.013 4.339 4.350 0.003 0.000 0.193 4 E C 1.985 178.685 176.600 0.167 0.000 0.988 4 E CA 1.843 58.371 56.400 0.214 0.000 0.804 4 E CB -1.134 28.644 29.700 0.130 0.000 0.745 4 E HN 0.837 nan 8.360 nan 0.000 0.458 5 G N 0.145 108.998 108.800 0.088 0.000 2.408 5 G HA2 -0.263 3.699 3.960 0.003 0.000 0.217 5 G HA3 -0.263 3.699 3.960 0.003 0.000 0.217 5 G C 1.420 176.346 174.900 0.043 0.000 1.150 5 G CA 0.783 45.916 45.100 0.054 0.000 0.776 5 G HN 0.355 nan 8.290 nan 0.000 0.542 6 E N -0.460 119.735 120.200 -0.009 0.000 2.072 6 E HA -0.111 4.241 4.350 0.003 0.000 0.191 6 E C 2.162 178.726 176.600 -0.061 0.000 0.985 6 E CA 0.633 56.977 56.400 -0.093 0.000 0.801 6 E CB -0.199 29.369 29.700 -0.221 0.000 0.750 6 E HN 0.699 nan 8.360 nan 0.000 0.452 7 W N 1.530 122.852 121.300 0.037 0.000 2.363 7 W HA -0.173 4.492 4.660 0.009 0.000 0.296 7 W C 2.561 179.114 176.519 0.056 0.000 1.212 7 W CA 0.761 58.131 57.345 0.043 0.000 1.260 7 W CB 0.021 29.502 29.460 0.035 0.000 1.131 7 W HN 0.156 nan 8.180 nan 0.000 0.530 8 Q N 0.412 120.380 119.800 0.280 0.000 2.061 8 Q HA -0.236 4.105 4.340 0.003 0.000 0.204 8 Q C 2.153 178.268 176.000 0.192 0.000 0.984 8 Q CA 1.880 57.797 55.803 0.191 0.000 0.846 8 Q CB -0.521 28.283 28.738 0.110 0.000 0.902 8 Q HN 0.342 nan 8.270 nan 0.000 0.421 9 L N -0.434 120.879 121.223 0.150 0.000 2.131 9 L HA -0.198 4.144 4.340 0.003 0.000 0.210 9 L C 2.304 179.318 176.870 0.240 0.000 1.092 9 L CA 0.654 55.593 54.840 0.166 0.000 0.759 9 L CB -0.359 41.755 42.059 0.091 0.000 0.903 9 L HN 0.145 nan 8.230 nan 0.000 0.435 10 V N -0.020 120.032 119.914 0.230 0.000 2.270 10 V HA -0.255 3.866 4.120 0.003 0.000 0.245 10 V C 2.288 178.564 176.094 0.304 0.000 1.043 10 V CA 1.613 64.073 62.300 0.266 0.000 1.014 10 V CB -0.334 31.643 31.823 0.255 0.000 0.645 10 V HN 0.341 nan 8.190 nan 0.000 0.447 11 L N -0.643 120.760 121.223 0.301 0.000 2.217 11 L HA -0.138 4.204 4.340 0.003 0.000 0.211 11 L C 2.559 179.576 176.870 0.244 0.000 1.107 11 L CA 1.521 56.522 54.840 0.267 0.000 0.783 11 L CB -0.803 41.379 42.059 0.206 0.000 0.919 11 L HN 0.449 nan 8.230 nan 0.000 0.442 12 H N -0.233 118.920 119.070 0.138 0.000 2.321 12 H HA -0.161 4.396 4.556 0.002 0.000 0.300 12 H C 2.111 177.467 175.328 0.047 0.000 1.087 12 H CA 1.935 58.033 56.048 0.084 0.000 1.319 12 H CB -0.011 29.798 29.762 0.079 0.000 1.379 12 H HN 0.037 nan 8.280 nan 0.000 0.501 13 V N 0.186 120.134 119.914 0.057 0.000 2.719 13 V HA -0.112 4.010 4.120 0.003 0.000 0.252 13 V C 1.958 177.948 176.094 -0.174 0.000 1.065 13 V CA 1.278 63.514 62.300 -0.106 0.000 1.086 13 V CB -0.518 31.356 31.823 0.085 0.000 0.700 13 V HN 0.688 nan 8.190 nan 0.000 0.467 14 W N 0.208 121.416 121.300 -0.154 0.000 2.519 14 W HA -0.042 4.620 4.660 0.002 0.000 0.266 14 W C 2.098 178.494 176.519 -0.204 0.000 1.253 14 W CA 1.077 58.318 57.345 -0.173 0.000 1.274 14 W CB -0.026 29.389 29.460 -0.076 0.000 1.114 14 W HN 0.414 nan 8.180 nan 0.000 0.596 15 A N 0.736 123.485 122.820 -0.120 0.000 1.968 15 A HA -0.171 4.150 4.320 0.003 0.000 0.217 15 A C 1.976 179.376 177.584 -0.307 0.000 1.169 15 A CA 1.180 53.117 52.037 -0.167 0.000 0.638 15 A CB -0.472 18.466 19.000 -0.103 0.000 0.812 15 A HN 0.046 nan 8.150 nan 0.000 0.446 16 K N -0.093 120.052 120.400 -0.425 0.000 2.148 16 K HA -0.012 4.309 4.320 0.003 0.000 0.204 16 K C 1.878 178.158 176.600 -0.534 0.000 1.050 16 K CA 1.182 57.185 56.287 -0.473 0.000 0.942 16 K CB -0.782 31.265 32.500 -0.755 0.000 0.724 16 K HN 0.362 nan 8.250 nan 0.000 0.446 17 V N 2.106 121.524 119.914 -0.827 0.000 2.427 17 V HA -0.169 3.953 4.120 0.003 0.000 0.248 17 V C 2.006 177.575 176.094 -0.876 0.000 1.051 17 V CA 1.543 63.091 62.300 -1.254 0.000 1.048 17 V CB -0.456 30.385 31.823 -1.636 0.000 0.666 17 V HN 0.350 nan 8.190 nan 0.000 0.456 18 E N 0.573 120.384 120.200 -0.648 0.000 2.338 18 E HA -0.103 4.249 4.350 0.003 0.000 0.197 18 E C 2.188 178.657 176.600 -0.218 0.000 1.007 18 E CA 0.998 57.177 56.400 -0.369 0.000 0.849 18 E CB -0.211 29.348 29.700 -0.236 0.000 0.774 18 E HN 0.610 nan 8.360 nan 0.000 0.506 19 A N 1.369 124.068 122.820 -0.202 0.000 2.121 19 A HA -0.119 4.203 4.320 0.003 0.000 0.218 19 A C 0.873 178.425 177.584 -0.054 0.000 1.154 19 A CA 0.970 52.947 52.037 -0.100 0.000 0.679 19 A CB 0.256 19.212 19.000 -0.074 0.000 0.795 19 A HN 0.074 nan 8.150 nan 0.000 0.458 20 D N -1.502 118.866 120.400 -0.054 0.000 2.934 20 D HA 0.262 4.904 4.640 0.003 0.000 0.249 20 D C 0.715 177.045 176.300 0.051 0.000 1.293 20 D CA -0.184 53.836 54.000 0.033 0.000 0.812 20 D CB 0.191 41.056 40.800 0.110 0.000 1.439 20 D HN -0.119 nan 8.370 nan 0.000 0.555 21 V N 1.206 121.082 119.914 -0.064 0.000 2.332 21 V HA -0.190 3.932 4.120 0.003 0.000 0.248 21 V C 2.613 178.691 176.094 -0.026 0.000 1.055 21 V CA 2.226 64.470 62.300 -0.093 0.000 1.038 21 V CB -0.758 31.017 31.823 -0.081 0.000 0.651 21 V HN 0.525 nan 8.190 nan 0.000 0.450 22 A N 0.669 123.481 122.820 -0.014 0.000 1.902 22 A HA -0.055 4.267 4.320 0.003 0.000 0.217 22 A C 2.430 179.997 177.584 -0.027 0.000 1.181 22 A CA 1.935 53.961 52.037 -0.019 0.000 0.623 22 A CB -1.247 17.743 19.000 -0.018 0.000 0.818 22 A HN 0.522 nan 8.150 nan 0.000 0.443 23 G N -1.177 107.611 108.800 -0.021 0.000 2.421 23 G HA2 -0.217 3.745 3.960 0.003 0.000 0.216 23 G HA3 -0.217 3.745 3.960 0.003 0.000 0.216 23 G C 1.389 176.216 174.900 -0.121 0.000 1.171 23 G CA 1.297 46.347 45.100 -0.084 0.000 0.775 23 G HN 0.679 nan 8.290 nan 0.000 0.543 24 H N 0.147 119.139 119.070 -0.130 0.000 2.389 24 H HA 0.055 4.613 4.556 0.002 0.000 0.299 24 H C 2.814 178.065 175.328 -0.129 0.000 1.081 24 H CA 1.247 57.209 56.048 -0.143 0.000 1.345 24 H CB -0.345 29.299 29.762 -0.196 0.000 1.393 24 H HN 0.357 nan 8.280 nan 0.000 0.520 25 G N -0.061 108.743 108.800 0.006 0.000 2.418 25 G HA2 -0.316 3.646 3.960 0.003 0.000 0.217 25 G HA3 -0.316 3.646 3.960 0.003 0.000 0.217 25 G C 1.604 176.444 174.900 -0.100 0.000 1.158 25 G CA 0.792 45.863 45.100 -0.049 0.000 0.771 25 G HN 0.408 nan 8.290 nan 0.000 0.545 26 Q N -0.189 119.549 119.800 -0.104 0.000 2.123 26 Q HA -0.093 4.249 4.340 0.003 0.000 0.199 26 Q C 1.977 177.887 176.000 -0.151 0.000 0.966 26 Q CA 1.316 57.036 55.803 -0.138 0.000 0.845 26 Q CB 0.013 28.683 28.738 -0.113 0.000 0.907 26 Q HN 0.327 nan 8.270 nan 0.000 0.439 27 D N 0.298 120.622 120.400 -0.128 0.000 2.117 27 D HA -0.139 4.503 4.640 0.003 0.000 0.197 27 D C 1.813 178.046 176.300 -0.112 0.000 0.987 27 D CA 1.007 54.937 54.000 -0.117 0.000 0.829 27 D CB -0.102 40.624 40.800 -0.124 0.000 0.961 27 D HN 0.328 nan 8.370 nan 0.000 0.460 28 I N 0.492 121.001 120.570 -0.101 0.000 2.179 28 I HA -0.229 3.943 4.170 0.003 0.000 0.242 28 I C 2.393 178.391 176.117 -0.200 0.000 1.088 28 I CA 0.726 61.972 61.300 -0.090 0.000 1.357 28 I CB -0.127 37.852 38.000 -0.035 0.000 1.051 28 I HN -0.030 nan 8.210 nan 0.000 0.409 29 L N 0.185 121.221 121.223 -0.312 0.000 2.093 29 L HA -0.202 4.140 4.340 0.003 0.000 0.208 29 L C 2.494 178.875 176.870 -0.814 0.000 1.085 29 L CA 1.360 55.806 54.840 -0.656 0.000 0.755 29 L CB -0.416 41.237 42.059 -0.677 0.000 0.904 29 L HN 0.237 nan 8.230 nan 0.000 0.435 30 I N -0.486 119.836 120.570 -0.413 0.000 2.252 30 I HA -0.273 3.899 4.170 0.003 0.000 0.245 30 I C 2.804 178.825 176.117 -0.160 0.000 1.102 30 I CA 0.832 61.998 61.300 -0.223 0.000 1.385 30 I CB -0.193 37.731 38.000 -0.127 0.000 1.064 30 I HN 0.215 nan 8.210 nan 0.000 0.414 31 R N 1.345 121.750 120.500 -0.157 0.000 2.073 31 R HA -0.203 4.139 4.340 0.003 0.000 0.234 31 R C 2.164 178.406 176.300 -0.096 0.000 1.134 31 R CA 1.665 57.699 56.100 -0.111 0.000 0.952 31 R CB -0.872 29.383 30.300 -0.074 0.000 0.850 31 R HN 0.223 nan 8.270 nan 0.000 0.433 32 L N -0.248 120.895 121.223 -0.133 0.000 2.012 32 L HA -0.109 4.233 4.340 0.003 0.000 0.210 32 L C 1.872 178.795 176.870 0.089 0.000 1.073 32 L CA 1.830 56.651 54.840 -0.032 0.000 0.748 32 L CB -0.692 41.286 42.059 -0.136 0.000 0.891 32 L HN 0.157 nan 8.230 nan 0.000 0.431 33 F N -0.064 119.882 119.950 -0.008 0.000 2.186 33 F HA -0.117 4.412 4.527 0.003 0.000 0.299 33 F C 2.374 178.134 175.800 -0.065 0.000 1.090 33 F CA 0.884 58.867 58.000 -0.027 0.000 1.307 33 F CB -1.073 37.892 39.000 -0.058 0.000 1.019 33 F HN 0.098 nan 8.300 nan 0.000 0.489 34 K N -0.378 120.072 120.400 0.084 0.000 2.076 34 K HA -0.040 4.282 4.320 0.003 0.000 0.204 34 K C 2.408 178.935 176.600 -0.120 0.000 1.051 34 K CA 1.107 57.381 56.287 -0.021 0.000 0.949 34 K CB -0.946 31.525 32.500 -0.048 0.000 0.726 34 K HN 0.161 nan 8.250 nan 0.000 0.443 35 S N 0.247 115.830 115.700 -0.195 0.000 2.387 35 S HA -0.089 4.383 4.470 0.003 0.000 0.226 35 S C 0.341 174.445 174.600 -0.826 0.000 1.026 35 S CA 0.669 58.588 58.200 -0.468 0.000 0.972 35 S CB 0.018 62.946 63.200 -0.453 0.000 0.814 35 S HN 0.298 nan 8.310 nan 0.000 0.477 36 H N -0.084 118.878 119.070 -0.181 0.000 2.607 36 H HA 0.276 4.832 4.556 0.001 0.000 0.248 36 H C -2.426 172.837 175.328 -0.107 0.000 1.355 36 H CA -1.531 54.361 56.048 -0.260 0.000 1.524 36 H CB 1.216 30.653 29.762 -0.541 0.000 1.563 36 H HN 0.214 nan 8.280 nan 0.000 0.509 37 P HA -0.234 nan 4.420 nan 0.000 0.218 37 P C 1.755 179.068 177.300 0.021 0.000 1.146 37 P CA 1.297 64.402 63.100 0.009 0.000 0.820 37 P CB 0.411 32.101 31.700 -0.016 0.000 0.778 38 E N -0.349 119.862 120.200 0.018 0.000 2.338 38 E HA -0.138 4.214 4.350 0.003 0.000 0.197 38 E C 1.375 177.970 176.600 -0.009 0.000 1.007 38 E CA 1.827 58.249 56.400 0.037 0.000 0.849 38 E CB -1.429 28.331 29.700 0.099 0.000 0.774 38 E HN 0.324 nan 8.360 nan 0.000 0.506 39 T N -0.687 113.831 114.554 -0.060 0.000 2.942 39 T HA -0.052 4.300 4.350 0.003 0.000 0.265 39 T C 1.966 176.847 174.700 0.301 0.000 1.062 39 T CA 0.707 62.827 62.100 0.033 0.000 1.139 39 T CB -0.321 68.651 68.868 0.174 0.000 0.883 39 T HN 0.116 nan 8.240 nan 0.000 0.468 40 L N 1.642 122.940 121.223 0.125 0.000 2.083 40 L HA 0.105 4.447 4.340 0.003 0.000 0.209 40 L C 2.474 179.340 176.870 -0.006 0.000 1.083 40 L CA 1.838 56.537 54.840 -0.235 0.000 0.752 40 L CB -0.927 40.883 42.059 -0.414 0.000 0.899 40 L HN 0.185 nan 8.230 nan 0.000 0.433 41 E N -0.440 119.786 120.200 0.042 0.000 2.265 41 E HA -0.192 4.160 4.350 0.003 0.000 0.196 41 E C 1.934 178.584 176.600 0.083 0.000 0.996 41 E CA 0.878 57.314 56.400 0.059 0.000 0.832 41 E CB -0.064 29.677 29.700 0.068 0.000 0.756 41 E HN 0.248 nan 8.360 nan 0.000 0.491 42 K N -0.499 119.971 120.400 0.116 0.000 2.288 42 K HA -0.024 4.297 4.320 0.003 0.000 0.201 42 K C -0.189 176.337 176.600 -0.123 0.000 1.048 42 K CA 0.346 56.642 56.287 0.015 0.000 0.956 42 K CB -0.102 32.405 32.500 0.012 0.000 0.746 42 K HN 0.127 nan 8.250 nan 0.000 0.461 43 F N 1.103 121.051 119.950 -0.003 0.000 2.350 43 F HA 0.098 4.626 4.527 0.002 0.000 0.365 43 F C 1.106 176.809 175.800 -0.162 0.000 1.122 43 F CA -0.600 57.342 58.000 -0.096 0.000 1.139 43 F CB 1.130 40.122 39.000 -0.014 0.000 1.220 43 F HN -0.080 nan 8.300 nan 0.000 0.499 44 D N 1.390 121.779 120.400 -0.019 0.000 2.144 44 D HA -0.117 4.525 4.640 0.003 0.000 0.199 44 D C 2.086 178.328 176.300 -0.097 0.000 0.984 44 D CA 1.388 55.361 54.000 -0.044 0.000 0.834 44 D CB 0.128 40.895 40.800 -0.056 0.000 0.955 44 D HN 0.454 nan 8.370 nan 0.000 0.465 45 R N -0.657 119.678 120.500 -0.275 0.000 2.096 45 R HA -0.087 4.255 4.340 0.003 0.000 0.235 45 R C 0.745 176.814 176.300 -0.386 0.000 1.127 45 R CA 0.946 56.747 56.100 -0.499 0.000 0.968 45 R CB -0.052 29.632 30.300 -1.026 0.000 0.861 45 R HN 0.260 nan 8.270 nan 0.000 0.440 46 F N -0.683 119.313 119.950 0.075 0.000 2.688 46 F HA 0.293 4.822 4.527 0.003 0.000 0.310 46 F C 1.466 177.147 175.800 -0.197 0.000 1.098 46 F CA -0.693 57.236 58.000 -0.118 0.000 1.228 46 F CB 0.082 38.907 39.000 -0.291 0.000 1.042 46 F HN -0.236 nan 8.300 nan 0.000 0.557 47 K N 0.703 121.152 120.400 0.082 0.000 2.211 47 K HA -0.193 4.128 4.320 0.003 0.000 0.204 47 K C 2.228 178.857 176.600 0.048 0.000 1.047 47 K CA 1.657 57.967 56.287 0.039 0.000 0.935 47 K CB -0.167 32.368 32.500 0.058 0.000 0.728 47 K HN 0.433 nan 8.250 nan 0.000 0.452 48 H N -0.310 118.759 119.070 -0.002 0.000 2.502 48 H HA 0.013 4.571 4.556 0.003 0.000 0.283 48 H C 0.238 175.570 175.328 0.007 0.000 1.015 48 H CA 0.087 56.137 56.048 0.003 0.000 1.298 48 H CB -0.612 29.155 29.762 0.009 0.000 1.411 48 H HN 0.066 nan 8.280 nan 0.000 0.556 49 L N 2.366 123.315 121.223 -0.457 0.000 2.500 49 L HA 0.055 4.397 4.340 0.003 0.000 0.272 49 L C 1.148 177.935 176.870 -0.138 0.000 1.149 49 L CA 0.128 54.788 54.840 -0.299 0.000 0.897 49 L CB 0.747 42.627 42.059 -0.299 0.000 1.178 49 L HN 0.158 nan 8.230 nan 0.000 0.473 50 K N 0.968 121.323 120.400 -0.076 0.000 2.287 50 K HA 0.079 4.400 4.320 0.003 0.000 0.199 50 K C 0.857 177.436 176.600 -0.036 0.000 1.061 50 K CA 0.493 56.753 56.287 -0.044 0.000 0.976 50 K CB 0.448 32.937 32.500 -0.019 0.000 0.898 50 K HN 0.750 nan 8.250 nan 0.000 0.492 51 T N -1.893 112.641 114.554 -0.034 0.000 2.949 51 T HA 0.198 4.550 4.350 0.003 0.000 0.287 51 T C 0.949 175.632 174.700 -0.028 0.000 1.034 51 T CA -0.824 61.260 62.100 -0.026 0.000 1.018 51 T CB 2.362 71.218 68.868 -0.020 0.000 1.135 51 T HN 0.086 nan 8.240 nan 0.000 0.532 52 E N 0.234 120.420 120.200 -0.024 0.000 2.107 52 E HA -0.039 4.313 4.350 0.003 0.000 0.191 52 E C 2.268 178.851 176.600 -0.029 0.000 0.982 52 E CA 0.998 57.383 56.400 -0.024 0.000 0.809 52 E CB -0.511 29.173 29.700 -0.026 0.000 0.756 52 E HN 0.775 nan 8.360 nan 0.000 0.459 53 A N 1.308 124.112 122.820 -0.026 0.000 1.883 53 A HA -0.254 4.067 4.320 0.003 0.000 0.217 53 A C 1.935 179.505 177.584 -0.024 0.000 1.186 53 A CA 1.821 53.843 52.037 -0.024 0.000 0.624 53 A CB -0.607 18.382 19.000 -0.018 0.000 0.822 53 A HN 0.339 nan 8.150 nan 0.000 0.444 54 E N -0.803 119.383 120.200 -0.024 0.000 2.118 54 E HA -0.199 4.152 4.350 0.003 0.000 0.195 54 E C 2.081 178.657 176.600 -0.041 0.000 0.992 54 E CA 1.496 57.881 56.400 -0.025 0.000 0.804 54 E CB -0.270 29.411 29.700 -0.032 0.000 0.741 54 E HN 0.684 nan 8.360 nan 0.000 0.458 55 M N 0.386 119.956 119.600 -0.050 0.000 2.099 55 M HA -0.154 4.328 4.480 0.003 0.000 0.262 55 M C 2.173 178.433 176.300 -0.066 0.000 1.067 55 M CA 1.395 56.658 55.300 -0.062 0.000 1.124 55 M CB -0.069 32.511 32.600 -0.034 0.000 1.353 55 M HN -0.085 nan 8.290 nan 0.000 0.410 56 K N 0.160 120.528 120.400 -0.053 0.000 2.147 56 K HA -0.066 4.256 4.320 0.003 0.000 0.205 56 K C 1.830 178.405 176.600 -0.042 0.000 1.049 56 K CA 1.335 57.589 56.287 -0.054 0.000 0.936 56 K CB -0.144 32.327 32.500 -0.048 0.000 0.722 56 K HN 0.292 nan 8.250 nan 0.000 0.446 57 A N 0.764 123.567 122.820 -0.028 0.000 2.206 57 A HA -0.003 4.319 4.320 0.003 0.000 0.211 57 A C 1.002 178.587 177.584 0.002 0.000 1.158 57 A CA 0.204 52.235 52.037 -0.011 0.000 0.761 57 A CB 0.069 19.068 19.000 -0.003 0.000 0.801 57 A HN 0.130 nan 8.150 nan 0.000 0.473 58 S N -0.279 115.419 115.700 -0.004 0.000 2.465 58 S HA 0.264 4.736 4.470 0.003 0.000 0.279 58 S C 0.900 175.514 174.600 0.023 0.000 1.201 58 S CA -0.238 57.978 58.200 0.027 0.000 1.053 58 S CB 0.998 64.216 63.200 0.031 0.000 0.953 58 S HN 0.433 nan 8.310 nan 0.000 0.488 59 E N 3.746 123.978 120.200 0.052 0.000 2.152 59 E HA -0.072 4.279 4.350 0.003 0.000 0.192 59 E C 1.270 177.919 176.600 0.083 0.000 0.983 59 E CA 1.468 57.898 56.400 0.050 0.000 0.818 59 E CB -0.122 29.609 29.700 0.051 0.000 0.758 59 E HN 0.818 nan 8.360 nan 0.000 0.467 60 D N -0.898 119.586 120.400 0.141 0.000 2.144 60 D HA -0.138 4.504 4.640 0.003 0.000 0.200 60 D C 1.791 178.253 176.300 0.269 0.000 0.978 60 D CA 0.755 54.898 54.000 0.238 0.000 0.833 60 D CB -0.087 40.901 40.800 0.315 0.000 0.961 60 D HN 0.241 nan 8.370 nan 0.000 0.470 61 L N 0.933 122.193 121.223 0.062 0.000 2.046 61 L HA -0.075 4.267 4.340 0.003 0.000 0.208 61 L C 2.065 178.832 176.870 -0.172 0.000 1.077 61 L CA 1.813 56.408 54.840 -0.408 0.000 0.747 61 L CB -0.631 41.108 42.059 -0.533 0.000 0.896 61 L HN -0.070 nan 8.230 nan 0.000 0.432 62 K N -0.403 119.954 120.400 -0.072 0.000 2.097 62 K HA -0.243 4.079 4.320 0.003 0.000 0.205 62 K C 2.306 178.911 176.600 0.009 0.000 1.050 62 K CA 1.555 57.815 56.287 -0.044 0.000 0.938 62 K CB -0.161 32.322 32.500 -0.028 0.000 0.718 62 K HN 0.335 nan 8.250 nan 0.000 0.442 63 K N -0.329 120.112 120.400 0.068 0.000 2.097 63 K HA -0.233 4.089 4.320 0.003 0.000 0.206 63 K C 2.020 178.708 176.600 0.147 0.000 1.049 63 K CA 1.751 58.100 56.287 0.104 0.000 0.933 63 K CB -0.199 32.383 32.500 0.136 0.000 0.717 63 K HN 0.249 nan 8.250 nan 0.000 0.442 64 H N -0.268 118.863 119.070 0.103 0.000 2.428 64 H HA 0.057 4.615 4.556 0.003 0.000 0.296 64 H C 1.796 177.166 175.328 0.070 0.000 1.062 64 H CA 1.700 57.835 56.048 0.145 0.000 1.350 64 H CB -0.331 29.602 29.762 0.286 0.000 1.403 64 H HN 0.371 nan 8.280 nan 0.000 0.533 65 G N -0.242 108.521 108.800 -0.063 0.000 2.422 65 G HA2 -0.220 3.741 3.960 0.003 0.000 0.218 65 G HA3 -0.220 3.741 3.960 0.003 0.000 0.218 65 G C 1.808 176.657 174.900 -0.085 0.000 1.146 65 G CA 1.106 46.138 45.100 -0.114 0.000 0.769 65 G HN 0.368 nan 8.290 nan 0.000 0.547 66 V N 0.994 120.882 119.914 -0.044 0.000 2.343 66 V HA -0.185 3.936 4.120 0.003 0.000 0.247 66 V C 3.161 179.245 176.094 -0.017 0.000 1.051 66 V CA 2.360 64.649 62.300 -0.018 0.000 1.036 66 V CB -0.936 30.891 31.823 0.007 0.000 0.654 66 V HN 0.392 nan 8.190 nan 0.000 0.451 67 T N -0.051 114.479 114.554 -0.039 0.000 2.746 67 T HA -0.158 4.194 4.350 0.003 0.000 0.267 67 T C 1.924 176.592 174.700 -0.054 0.000 1.039 67 T CA 1.630 63.714 62.100 -0.028 0.000 1.142 67 T CB -0.208 68.663 68.868 0.006 0.000 0.866 67 T HN 0.290 nan 8.240 nan 0.000 0.444 68 V N 1.480 121.302 119.914 -0.152 0.000 2.307 68 V HA -0.074 4.048 4.120 0.003 0.000 0.245 68 V C 2.509 178.611 176.094 0.014 0.000 1.045 68 V CA 1.393 63.649 62.300 -0.073 0.000 1.024 68 V CB -0.637 31.128 31.823 -0.097 0.000 0.651 68 V HN 0.436 nan 8.190 nan 0.000 0.449 69 L N 0.576 121.827 121.223 0.047 0.000 2.093 69 L HA -0.145 4.197 4.340 0.003 0.000 0.208 69 L C 2.835 179.847 176.870 0.237 0.000 1.085 69 L CA 2.077 57.031 54.840 0.189 0.000 0.755 69 L CB -1.251 40.876 42.059 0.114 0.000 0.904 69 L HN 0.600 nan 8.230 nan 0.000 0.435 70 T N -2.365 112.262 114.554 0.122 0.000 2.777 70 T HA -0.108 4.244 4.350 0.003 0.000 0.266 70 T C 1.968 176.721 174.700 0.087 0.000 1.040 70 T CA 0.956 63.125 62.100 0.116 0.000 1.141 70 T CB -0.328 68.581 68.868 0.069 0.000 0.868 70 T HN 0.294 nan 8.240 nan 0.000 0.444 71 A N 1.270 124.125 122.820 0.057 0.000 1.930 71 A HA 0.193 4.515 4.320 0.003 0.000 0.217 71 A C 2.303 179.873 177.584 -0.024 0.000 1.175 71 A CA 1.347 53.404 52.037 0.034 0.000 0.627 71 A CB -0.822 18.210 19.000 0.054 0.000 0.815 71 A HN 0.454 nan 8.150 nan 0.000 0.443 72 L N 0.028 121.212 121.223 -0.065 0.000 2.056 72 L HA 0.051 4.393 4.340 0.003 0.000 0.207 72 L C 2.389 179.042 176.870 -0.362 0.000 1.078 72 L CA 2.151 56.836 54.840 -0.259 0.000 0.749 72 L CB -1.027 40.853 42.059 -0.299 0.000 0.901 72 L HN 0.291 nan 8.230 nan 0.000 0.433 73 G N -0.951 107.744 108.800 -0.175 0.000 2.440 73 G HA2 -0.281 3.681 3.960 0.003 0.000 0.218 73 G HA3 -0.281 3.681 3.960 0.003 0.000 0.218 73 G C 1.609 176.420 174.900 -0.149 0.000 1.154 73 G CA 0.802 45.778 45.100 -0.206 0.000 0.767 73 G HN 0.616 nan 8.290 nan 0.000 0.552 74 A N 0.530 123.319 122.820 -0.052 0.000 1.933 74 A HA 0.051 4.373 4.320 0.003 0.000 0.218 74 A C 2.394 179.946 177.584 -0.053 0.000 1.175 74 A CA 1.283 53.302 52.037 -0.030 0.000 0.628 74 A CB -0.297 18.707 19.000 0.006 0.000 0.814 74 A HN 0.403 nan 8.150 nan 0.000 0.444 75 I N -0.560 119.959 120.570 -0.084 0.000 2.193 75 I HA -0.222 3.950 4.170 0.003 0.000 0.240 75 I C 2.394 178.477 176.117 -0.057 0.000 1.084 75 I CA 1.004 62.275 61.300 -0.047 0.000 1.365 75 I CB -0.351 37.593 38.000 -0.094 0.000 1.064 75 I HN 0.274 nan 8.210 nan 0.000 0.410 76 L N 0.577 121.682 121.223 -0.197 0.000 2.042 76 L HA -0.256 4.086 4.340 0.003 0.000 0.210 76 L C 2.444 179.191 176.870 -0.205 0.000 1.076 76 L CA 1.651 56.384 54.840 -0.179 0.000 0.749 76 L CB -0.601 41.190 42.059 -0.446 0.000 0.893 76 L HN 0.202 nan 8.230 nan 0.000 0.432 77 K N -0.321 119.965 120.400 -0.190 0.000 2.360 77 K HA -0.127 4.195 4.320 0.003 0.000 0.201 77 K C 1.756 178.232 176.600 -0.207 0.000 1.046 77 K CA 0.663 56.855 56.287 -0.158 0.000 0.945 77 K CB 0.059 32.513 32.500 -0.078 0.000 0.750 77 K HN 0.121 nan 8.250 nan 0.000 0.464 78 K N 0.899 121.188 120.400 -0.185 0.000 2.459 78 K HA 0.008 4.330 4.320 0.003 0.000 0.193 78 K C -0.037 176.376 176.600 -0.312 0.000 1.030 78 K CA 0.358 56.547 56.287 -0.163 0.000 1.026 78 K CB 0.103 32.591 32.500 -0.021 0.000 0.809 78 K HN 0.076 nan 8.250 nan 0.000 0.504 79 K N 0.127 120.116 120.400 -0.684 0.000 3.278 79 K HA -0.275 4.047 4.320 0.003 0.000 0.270 79 K C 0.769 176.967 176.600 -0.670 0.000 0.955 79 K CA 0.287 55.659 56.287 -1.524 0.000 0.723 79 K CB -1.806 29.824 32.500 -1.449 0.000 1.382 79 K HN 0.498 nan 8.250 nan 0.000 0.461 80 G N -0.303 108.327 108.800 -0.283 0.000 2.399 80 G HA2 -0.314 3.648 3.960 0.003 0.000 0.216 80 G HA3 -0.314 3.648 3.960 0.003 0.000 0.216 80 G C -0.043 174.466 174.900 -0.651 0.000 1.096 80 G CA 0.127 45.037 45.100 -0.316 0.000 0.650 80 G HN 0.522 nan 8.290 nan 0.000 0.512 81 H N 2.102 120.966 119.070 -0.343 0.000 2.983 81 H HA 0.401 4.959 4.556 0.003 0.000 0.222 81 H C 1.448 176.686 175.328 -0.149 0.000 1.828 81 H CA 0.738 56.647 56.048 -0.232 0.000 1.309 81 H CB -0.826 28.846 29.762 -0.151 0.000 1.644 81 H HN 0.819 nan 8.280 nan 0.000 0.561 82 H N -0.216 118.871 119.070 0.030 0.000 2.505 82 H HA 0.074 4.631 4.556 0.002 0.000 0.286 82 H C 0.859 176.202 175.328 0.025 0.000 1.072 82 H CA -0.075 55.988 56.048 0.025 0.000 1.141 82 H CB 0.593 30.373 29.762 0.030 0.000 1.550 82 H HN 0.453 nan 8.280 nan 0.000 0.547 83 E N 1.879 122.185 120.200 0.177 0.000 2.086 83 E HA -0.238 4.114 4.350 0.003 0.000 0.200 83 E C 1.990 178.652 176.600 0.104 0.000 1.012 83 E CA 1.451 57.935 56.400 0.140 0.000 0.812 83 E CB -0.478 29.257 29.700 0.057 0.000 0.743 83 E HN 0.521 nan 8.360 nan 0.000 0.453 84 A N 1.134 124.005 122.820 0.085 0.000 1.968 84 A HA -0.136 4.185 4.320 0.003 0.000 0.217 84 A C 1.871 179.495 177.584 0.066 0.000 1.169 84 A CA 1.490 53.565 52.037 0.063 0.000 0.638 84 A CB -0.239 18.790 19.000 0.049 0.000 0.812 84 A HN 0.193 nan 8.150 nan 0.000 0.446 85 E N -0.809 119.441 120.200 0.083 0.000 2.318 85 E HA 0.104 4.456 4.350 0.003 0.000 0.193 85 E C 1.745 178.381 176.600 0.059 0.000 0.998 85 E CA 0.361 56.803 56.400 0.070 0.000 0.859 85 E CB -0.089 29.654 29.700 0.070 0.000 0.812 85 E HN 0.594 nan 8.360 nan 0.000 0.492 86 L N 0.303 121.561 121.223 0.058 0.000 2.202 86 L HA 0.065 4.407 4.340 0.003 0.000 0.205 86 L C 2.150 179.025 176.870 0.009 0.000 1.083 86 L CA 0.861 55.702 54.840 0.002 0.000 0.790 86 L CB 0.025 42.045 42.059 -0.066 0.000 0.942 86 L HN -0.038 nan 8.230 nan 0.000 0.452 87 K N 0.274 120.695 120.400 0.036 0.000 2.020 87 K HA -0.188 4.134 4.320 0.003 0.000 0.212 87 K C -0.578 176.046 176.600 0.040 0.000 1.050 87 K CA 2.054 58.362 56.287 0.035 0.000 0.929 87 K CB -0.994 31.529 32.500 0.038 0.000 0.714 87 K HN 0.230 nan 8.250 nan 0.000 0.443 88 P HA -0.167 nan 4.420 nan 0.000 0.216 88 P C 1.315 178.671 177.300 0.093 0.000 1.150 88 P CA 0.963 64.100 63.100 0.061 0.000 0.837 88 P CB 0.019 31.759 31.700 0.065 0.000 0.786 89 L N -0.507 120.773 121.223 0.095 0.000 2.017 89 L HA -0.109 4.233 4.340 0.003 0.000 0.208 89 L C 2.231 179.184 176.870 0.138 0.000 1.073 89 L CA 2.086 56.999 54.840 0.122 0.000 0.745 89 L CB -1.341 40.737 42.059 0.032 0.000 0.894 89 L HN -0.123 nan 8.230 nan 0.000 0.432 90 A N -1.304 121.562 122.820 0.076 0.000 1.930 90 A HA -0.217 4.105 4.320 0.003 0.000 0.217 90 A C 2.172 179.812 177.584 0.094 0.000 1.175 90 A CA 1.603 53.738 52.037 0.163 0.000 0.627 90 A CB -0.522 18.555 19.000 0.129 0.000 0.815 90 A HN 0.642 nan 8.150 nan 0.000 0.443 91 Q N 0.115 119.932 119.800 0.029 0.000 2.050 91 Q HA -0.174 4.168 4.340 0.003 0.000 0.202 91 Q C 2.538 178.463 176.000 -0.124 0.000 0.980 91 Q CA 2.152 57.919 55.803 -0.061 0.000 0.840 91 Q CB -0.315 28.407 28.738 -0.028 0.000 0.898 91 Q HN 0.849 nan 8.270 nan 0.000 0.424 92 S N -0.256 115.424 115.700 -0.033 0.000 2.387 92 S HA -0.160 4.312 4.470 0.003 0.000 0.226 92 S C 1.574 176.026 174.600 -0.246 0.000 1.026 92 S CA 1.155 59.262 58.200 -0.154 0.000 0.972 92 S CB -0.388 62.800 63.200 -0.020 0.000 0.814 92 S HN 0.391 nan 8.310 nan 0.000 0.477 93 H N 1.572 120.622 119.070 -0.035 0.000 2.462 93 H HA 0.407 4.965 4.556 0.003 0.000 0.292 93 H C 2.336 177.525 175.328 -0.231 0.000 1.049 93 H CA 1.088 57.181 56.048 0.074 0.000 1.334 93 H CB -0.382 29.529 29.762 0.247 0.000 1.404 93 H HN 0.595 nan 8.280 nan 0.000 0.544 94 A N -0.265 122.253 122.820 -0.503 0.000 1.861 94 A HA -0.087 4.235 4.320 0.003 0.000 0.212 94 A C 2.419 179.209 177.584 -1.323 0.000 1.199 94 A CA 1.643 52.949 52.037 -1.217 0.000 0.613 94 A CB -0.675 17.386 19.000 -1.566 0.000 0.846 94 A HN 0.518 nan 8.150 nan 0.000 0.446 95 T N -2.997 111.014 114.554 -0.905 0.000 3.031 95 T HA 0.097 4.448 4.350 0.003 0.000 0.254 95 T C 1.834 176.322 174.700 -0.353 0.000 1.060 95 T CA 1.349 63.084 62.100 -0.608 0.000 1.135 95 T CB 0.015 68.692 68.868 -0.319 0.000 0.896 95 T HN 0.383 nan 8.240 nan 0.000 0.472 96 K N -0.328 119.823 120.400 -0.416 0.000 2.121 96 K HA 0.037 4.359 4.320 0.003 0.000 0.203 96 K C 2.294 178.655 176.600 -0.399 0.000 1.041 96 K CA 0.455 56.487 56.287 -0.425 0.000 0.969 96 K CB 0.076 32.226 32.500 -0.584 0.000 0.799 96 K HN 0.351 nan 8.250 nan 0.000 0.456 97 H N 1.035 119.970 119.070 -0.226 0.000 2.497 97 H HA 0.133 4.691 4.556 0.003 0.000 0.282 97 H C 0.031 175.252 175.328 -0.178 0.000 1.003 97 H CA 0.607 56.512 56.048 -0.237 0.000 1.307 97 H CB 0.427 29.963 29.762 -0.377 0.000 1.437 97 H HN 0.075 nan 8.280 nan 0.000 0.544 98 K N 0.495 120.824 120.400 -0.117 0.000 3.239 98 K HA -0.123 4.199 4.320 0.003 0.000 0.270 98 K C -0.679 175.904 176.600 -0.028 0.000 1.049 98 K CA 0.206 56.437 56.287 -0.094 0.000 0.769 98 K CB -1.995 30.487 32.500 -0.029 0.000 1.305 98 K HN 0.234 nan 8.250 nan 0.000 0.469 99 I N 2.342 122.929 120.570 0.028 0.000 2.301 99 I HA 0.185 4.357 4.170 0.003 0.000 0.292 99 I C -1.311 174.862 176.117 0.092 0.000 1.046 99 I CA -2.593 58.768 61.300 0.102 0.000 1.282 99 I CB 0.336 38.516 38.000 0.299 0.000 1.409 99 I HN -0.030 nan 8.210 nan 0.000 0.484 100 P HA 0.181 nan 4.420 nan 0.000 0.274 100 P C 1.158 178.376 177.300 -0.135 0.000 1.231 100 P CA -0.439 62.569 63.100 -0.154 0.000 0.790 100 P CB 1.560 33.016 31.700 -0.407 0.000 0.951 101 I N 1.083 121.577 120.570 -0.125 0.000 2.315 101 I HA -0.245 3.927 4.170 0.003 0.000 0.251 101 I C 2.193 178.180 176.117 -0.217 0.000 1.125 101 I CA 1.786 62.940 61.300 -0.243 0.000 1.392 101 I CB -1.369 36.465 38.000 -0.277 0.000 1.065 101 I HN 0.455 nan 8.210 nan 0.000 0.424 102 K N 0.752 121.001 120.400 -0.253 0.000 2.103 102 K HA -0.205 4.117 4.320 0.003 0.000 0.207 102 K C 2.072 178.299 176.600 -0.621 0.000 1.048 102 K CA 1.489 57.517 56.287 -0.431 0.000 0.930 102 K CB -0.327 31.962 32.500 -0.352 0.000 0.716 102 K HN 0.177 nan 8.250 nan 0.000 0.444 103 Y N 0.447 120.502 120.300 -0.409 0.000 2.242 103 Y HA -0.051 4.499 4.550 0.001 0.000 0.291 103 Y C 1.891 177.763 175.900 -0.046 0.000 1.137 103 Y CA 0.612 58.630 58.100 -0.138 0.000 1.181 103 Y CB -0.577 37.963 38.460 0.134 0.000 0.989 103 Y HN -0.005 nan 8.280 nan 0.000 0.527 104 L N -0.213 121.071 121.223 0.103 0.000 2.201 104 L HA -0.185 4.157 4.340 0.003 0.000 0.212 104 L C 2.438 179.354 176.870 0.077 0.000 1.105 104 L CA 1.486 56.400 54.840 0.123 0.000 0.775 104 L CB -0.393 41.691 42.059 0.042 0.000 0.913 104 L HN 0.234 nan 8.230 nan 0.000 0.440 105 E N 0.308 120.463 120.200 -0.075 0.000 2.072 105 E HA -0.195 4.157 4.350 0.003 0.000 0.190 105 E C 2.224 178.846 176.600 0.036 0.000 0.982 105 E CA 1.062 57.419 56.400 -0.071 0.000 0.803 105 E CB 0.035 29.614 29.700 -0.202 0.000 0.755 105 E HN 0.301 nan 8.360 nan 0.000 0.453 106 F N 1.168 121.110 119.950 -0.012 0.000 2.126 106 F HA -0.144 4.382 4.527 -0.001 0.000 0.299 106 F C 2.398 178.206 175.800 0.014 0.000 1.096 106 F CA 0.745 58.669 58.000 -0.127 0.000 1.255 106 F CB -0.741 38.008 39.000 -0.417 0.000 0.997 106 F HN 0.115 nan 8.300 nan 0.000 0.479 107 I N -1.043 119.673 120.570 0.244 0.000 2.676 107 I HA -0.232 3.940 4.170 0.003 0.000 0.259 107 I C 2.125 178.325 176.117 0.138 0.000 1.194 107 I CA 0.805 62.212 61.300 0.178 0.000 1.473 107 I CB -0.173 37.936 38.000 0.182 0.000 1.096 107 I HN 0.001 nan 8.210 nan 0.000 0.443 108 S N 0.538 116.321 115.700 0.139 0.000 2.387 108 S HA -0.154 4.317 4.470 0.003 0.000 0.226 108 S C 1.687 176.372 174.600 0.142 0.000 1.026 108 S CA 1.169 59.439 58.200 0.116 0.000 0.972 108 S CB -0.154 63.113 63.200 0.113 0.000 0.814 108 S HN 0.524 nan 8.310 nan 0.000 0.477 109 E N 1.373 121.672 120.200 0.167 0.000 2.106 109 E HA -0.034 4.318 4.350 0.003 0.000 0.192 109 E C 2.295 179.003 176.600 0.181 0.000 0.984 109 E CA 0.901 57.410 56.400 0.181 0.000 0.806 109 E CB -0.208 29.615 29.700 0.206 0.000 0.750 109 E HN 0.496 nan 8.360 nan 0.000 0.458 110 A N 1.142 124.056 122.820 0.157 0.000 1.930 110 A HA -0.139 4.182 4.320 0.003 0.000 0.217 110 A C 2.142 179.809 177.584 0.138 0.000 1.175 110 A CA 0.923 53.033 52.037 0.122 0.000 0.627 110 A CB -0.463 18.581 19.000 0.074 0.000 0.815 110 A HN 0.123 nan 8.150 nan 0.000 0.443 111 I N -0.554 120.094 120.570 0.130 0.000 2.252 111 I HA -0.212 3.960 4.170 0.003 0.000 0.245 111 I C 2.226 178.422 176.117 0.132 0.000 1.102 111 I CA 1.161 62.535 61.300 0.123 0.000 1.385 111 I CB -0.278 37.797 38.000 0.125 0.000 1.064 111 I HN 0.265 nan 8.210 nan 0.000 0.414 112 I N 0.070 120.755 120.570 0.191 0.000 2.286 112 I HA -0.325 3.846 4.170 0.003 0.000 0.248 112 I C 2.609 178.905 176.117 0.298 0.000 1.115 112 I CA 1.427 62.896 61.300 0.282 0.000 1.392 112 I CB -0.431 37.758 38.000 0.315 0.000 1.065 112 I HN 0.286 nan 8.210 nan 0.000 0.418 113 H N 0.310 119.473 119.070 0.155 0.000 2.326 113 H HA -0.115 4.441 4.556 0.001 0.000 0.301 113 H C 2.171 177.568 175.328 0.114 0.000 1.081 113 H CA 1.839 57.971 56.048 0.140 0.000 1.334 113 H CB 0.022 29.835 29.762 0.086 0.000 1.385 113 H HN 0.014 nan 8.280 nan 0.000 0.504 114 V N 0.744 120.744 119.914 0.142 0.000 2.407 114 V HA -0.232 3.890 4.120 0.003 0.000 0.248 114 V C 2.562 178.617 176.094 -0.066 0.000 1.055 114 V CA 1.640 63.950 62.300 0.017 0.000 1.049 114 V CB -0.541 31.296 31.823 0.023 0.000 0.662 114 V HN 0.432 nan 8.190 nan 0.000 0.455 115 L N -0.480 120.683 121.223 -0.099 0.000 2.093 115 L HA -0.192 4.150 4.340 0.003 0.000 0.208 115 L C 2.562 179.303 176.870 -0.216 0.000 1.085 115 L CA 1.996 56.669 54.840 -0.279 0.000 0.755 115 L CB -0.813 40.722 42.059 -0.872 0.000 0.904 115 L HN 0.472 nan 8.230 nan 0.000 0.435 116 H N -0.174 118.855 119.070 -0.068 0.000 2.357 116 H HA -0.106 4.454 4.556 0.007 0.000 0.301 116 H C 2.392 177.707 175.328 -0.021 0.000 1.082 116 H CA 1.832 57.984 56.048 0.174 0.000 1.342 116 H CB 0.184 30.055 29.762 0.180 0.000 1.389 116 H HN 0.096 nan 8.280 nan 0.000 0.511 117 S N -0.066 115.518 115.700 -0.193 0.000 2.383 117 S HA -0.058 4.414 4.470 0.003 0.000 0.227 117 S C 2.031 176.449 174.600 -0.302 0.000 1.026 117 S CA 1.205 59.252 58.200 -0.254 0.000 0.981 117 S CB -0.035 63.049 63.200 -0.193 0.000 0.818 117 S HN 0.451 nan 8.310 nan 0.000 0.472 118 R N 0.052 120.324 120.500 -0.380 0.000 2.173 118 R HA 0.114 4.456 4.340 0.003 0.000 0.208 118 R C 0.046 175.864 176.300 -0.803 0.000 1.035 118 R CA 0.725 56.442 56.100 -0.638 0.000 1.004 118 R CB 0.167 29.942 30.300 -0.875 0.000 0.917 118 R HN 0.452 nan 8.270 nan 0.000 0.462 119 H N -0.412 118.594 119.070 -0.107 0.000 2.597 119 H HA 0.163 4.720 4.556 0.002 0.000 0.225 119 H C -2.084 173.239 175.328 -0.008 0.000 1.422 119 H CA -1.641 54.376 56.048 -0.051 0.000 1.335 119 H CB 1.082 30.823 29.762 -0.036 0.000 1.783 119 H HN 0.052 nan 8.280 nan 0.000 0.513 120 P HA -0.144 nan 4.420 nan 0.000 0.216 120 P C 1.757 179.094 177.300 0.062 0.000 1.150 120 P CA 1.396 64.459 63.100 -0.062 0.000 0.837 120 P CB 0.049 31.649 31.700 -0.167 0.000 0.786 121 G N 0.057 108.898 108.800 0.069 0.000 2.422 121 G HA2 -0.168 3.794 3.960 0.003 0.000 0.218 121 G HA3 -0.168 3.794 3.960 0.003 0.000 0.218 121 G C 1.112 176.089 174.900 0.129 0.000 1.140 121 G CA 0.673 45.824 45.100 0.083 0.000 0.775 121 G HN 0.234 nan 8.290 nan 0.000 0.545 122 D N -1.001 119.507 120.400 0.181 0.000 2.424 122 D HA 0.162 4.804 4.640 0.003 0.000 0.220 122 D C -0.702 175.799 176.300 0.336 0.000 1.150 122 D CA -0.284 53.853 54.000 0.229 0.000 0.831 122 D CB 0.526 41.437 40.800 0.184 0.000 0.981 122 D HN 0.215 nan 8.370 nan 0.000 0.500 123 F N 1.190 121.202 119.950 0.103 0.000 2.593 123 F HA 0.373 4.904 4.527 0.006 0.000 0.336 123 F C 0.550 176.429 175.800 0.132 0.000 1.491 123 F CA -0.771 57.302 58.000 0.120 0.000 1.114 123 F CB 0.610 39.696 39.000 0.144 0.000 1.468 123 F HN -0.211 nan 8.300 nan 0.000 0.579 124 G N 0.488 109.275 108.800 -0.022 0.000 2.543 124 G HA2 0.435 4.397 3.960 0.003 0.000 0.290 124 G HA3 0.435 4.397 3.960 0.003 0.000 0.290 124 G C 1.023 175.813 174.900 -0.184 0.000 1.310 124 G CA -0.110 44.961 45.100 -0.048 0.000 1.025 124 G HN 0.544 nan 8.290 nan 0.000 0.502 125 A N 0.233 122.982 122.820 -0.119 0.000 1.896 125 A HA -0.256 4.066 4.320 0.003 0.000 0.220 125 A C 2.040 179.526 177.584 -0.164 0.000 1.206 125 A CA 2.869 54.822 52.037 -0.140 0.000 0.647 125 A CB -1.140 17.813 19.000 -0.079 0.000 0.828 125 A HN 0.778 nan 8.150 nan 0.000 0.455 126 D N 0.136 120.466 120.400 -0.116 0.000 2.116 126 D HA -0.032 4.609 4.640 0.003 0.000 0.193 126 D C 1.785 178.011 176.300 -0.125 0.000 0.998 126 D CA 1.732 55.674 54.000 -0.097 0.000 0.836 126 D CB -0.520 40.245 40.800 -0.058 0.000 0.951 126 D HN 0.475 nan 8.370 nan 0.000 0.449 127 A N -0.054 122.669 122.820 -0.161 0.000 1.929 127 A HA -0.196 4.125 4.320 0.003 0.000 0.216 127 A C 2.254 179.621 177.584 -0.363 0.000 1.176 127 A CA 1.535 53.482 52.037 -0.151 0.000 0.628 127 A CB -0.836 18.141 19.000 -0.038 0.000 0.816 127 A HN 0.331 nan 8.150 nan 0.000 0.444 128 Q N -0.508 118.868 119.800 -0.706 0.000 2.119 128 Q HA -0.096 4.246 4.340 0.003 0.000 0.201 128 Q C 2.013 177.881 176.000 -0.220 0.000 0.972 128 Q CA 1.545 56.913 55.803 -0.726 0.000 0.847 128 Q CB -0.481 27.883 28.738 -0.623 0.000 0.903 128 Q HN 0.572 nan 8.270 nan 0.000 0.433 129 G N 0.193 108.889 108.800 -0.175 0.000 2.418 129 G HA2 -0.241 3.721 3.960 0.003 0.000 0.217 129 G HA3 -0.241 3.721 3.960 0.003 0.000 0.217 129 G C 1.434 176.284 174.900 -0.085 0.000 1.158 129 G CA 0.807 45.847 45.100 -0.100 0.000 0.771 129 G HN 0.487 nan 8.290 nan 0.000 0.545 130 A N 0.354 123.120 122.820 -0.091 0.000 1.877 130 A HA -0.004 4.318 4.320 0.003 0.000 0.216 130 A C 2.327 179.860 177.584 -0.084 0.000 1.186 130 A CA 2.278 54.250 52.037 -0.108 0.000 0.620 130 A CB -0.390 18.561 19.000 -0.082 0.000 0.822 130 A HN 0.387 nan 8.150 nan 0.000 0.443 131 M N 0.513 120.136 119.600 0.038 0.000 2.159 131 M HA -0.131 4.350 4.480 0.003 0.000 0.263 131 M C 1.668 178.010 176.300 0.070 0.000 1.063 131 M CA 2.173 57.549 55.300 0.125 0.000 1.110 131 M CB -0.866 31.967 32.600 0.387 0.000 1.374 131 M HN 0.533 nan 8.290 nan 0.000 0.411 132 N N -0.137 118.596 118.700 0.055 0.000 2.084 132 N HA -0.171 4.571 4.740 0.003 0.000 0.190 132 N C 1.499 177.008 175.510 -0.002 0.000 1.030 132 N CA 1.814 54.888 53.050 0.040 0.000 0.849 132 N CB -0.064 38.436 38.487 0.022 0.000 1.012 132 N HN 0.441 nan 8.380 nan 0.000 0.423 133 K N -0.362 120.005 120.400 -0.054 0.000 2.097 133 K HA -0.026 4.295 4.320 0.003 0.000 0.206 133 K C 1.999 178.537 176.600 -0.103 0.000 1.049 133 K CA 1.171 57.403 56.287 -0.091 0.000 0.933 133 K CB -0.184 32.226 32.500 -0.150 0.000 0.717 133 K HN 0.279 nan 8.250 nan 0.000 0.442 134 A N 1.173 123.903 122.820 -0.149 0.000 1.969 134 A HA -0.078 4.244 4.320 0.003 0.000 0.218 134 A C 2.021 179.634 177.584 0.048 0.000 1.169 134 A CA 1.093 53.063 52.037 -0.112 0.000 0.635 134 A CB -0.428 18.484 19.000 -0.147 0.000 0.810 134 A HN 0.150 nan 8.150 nan 0.000 0.445 135 L N -0.908 120.337 121.223 0.036 0.000 2.240 135 L HA -0.083 4.258 4.340 0.003 0.000 0.211 135 L C 2.409 179.371 176.870 0.153 0.000 1.106 135 L CA 0.863 55.755 54.840 0.087 0.000 0.793 135 L CB -0.396 41.696 42.059 0.054 0.000 0.927 135 L HN 0.452 nan 8.230 nan 0.000 0.446 136 E N 0.173 120.420 120.200 0.080 0.000 2.072 136 E HA -0.212 4.140 4.350 0.003 0.000 0.190 136 E C 2.106 178.742 176.600 0.060 0.000 0.982 136 E CA 0.800 57.231 56.400 0.052 0.000 0.803 136 E CB -0.084 29.625 29.700 0.015 0.000 0.755 136 E HN 0.234 nan 8.360 nan 0.000 0.453 137 L N 0.990 122.264 121.223 0.086 0.000 2.042 137 L HA -0.187 4.155 4.340 0.003 0.000 0.210 137 L C 2.154 179.118 176.870 0.157 0.000 1.076 137 L CA 1.515 56.433 54.840 0.130 0.000 0.749 137 L CB -0.540 41.637 42.059 0.197 0.000 0.893 137 L HN 0.073 nan 8.230 nan 0.000 0.432 138 F N 0.473 120.423 119.950 0.001 0.000 2.069 138 F HA -0.236 4.291 4.527 0.001 0.000 0.298 138 F C 2.575 178.306 175.800 -0.115 0.000 1.113 138 F CA 1.925 59.860 58.000 -0.108 0.000 1.214 138 F CB -0.397 38.531 39.000 -0.120 0.000 0.978 138 F HN -0.005 nan 8.300 nan 0.000 0.474 139 R N 0.327 120.722 120.500 -0.176 0.000 2.096 139 R HA -0.159 4.182 4.340 0.003 0.000 0.235 139 R C 2.424 178.565 176.300 -0.265 0.000 1.127 139 R CA 1.459 57.376 56.100 -0.306 0.000 0.968 139 R CB -0.497 29.736 30.300 -0.112 0.000 0.861 139 R HN 0.335 nan 8.270 nan 0.000 0.440 140 K N 0.899 121.216 120.400 -0.138 0.000 2.009 140 K HA -0.185 4.137 4.320 0.003 0.000 0.210 140 K C 1.309 177.842 176.600 -0.113 0.000 1.049 140 K CA 1.952 58.181 56.287 -0.098 0.000 0.929 140 K CB -0.002 32.478 32.500 -0.033 0.000 0.714 140 K HN 0.026 nan 8.250 nan 0.000 0.440 141 D N 0.600 120.940 120.400 -0.100 0.000 2.178 141 D HA -0.103 4.539 4.640 0.003 0.000 0.202 141 D C 1.915 178.121 176.300 -0.156 0.000 0.974 141 D CA 0.850 54.807 54.000 -0.072 0.000 0.841 141 D CB -0.040 40.790 40.800 0.050 0.000 0.953 141 D HN 0.294 nan 8.370 nan 0.000 0.478 142 I N 0.877 121.252 120.570 -0.325 0.000 2.252 142 I HA -0.211 3.961 4.170 0.003 0.000 0.245 142 I C 2.411 178.323 176.117 -0.341 0.000 1.102 142 I CA 0.799 61.871 61.300 -0.380 0.000 1.385 142 I CB -0.215 37.386 38.000 -0.664 0.000 1.064 142 I HN -0.074 nan 8.210 nan 0.000 0.414 143 A N 0.927 123.523 122.820 -0.373 0.000 1.908 143 A HA -0.200 4.122 4.320 0.003 0.000 0.218 143 A C 2.527 180.071 177.584 -0.068 0.000 1.181 143 A CA 1.930 53.802 52.037 -0.275 0.000 0.627 143 A CB -0.771 18.101 19.000 -0.214 0.000 0.818 143 A HN 0.446 nan 8.150 nan 0.000 0.445 144 A N -0.569 122.216 122.820 -0.058 0.000 1.972 144 A HA -0.131 4.191 4.320 0.003 0.000 0.219 144 A C 2.058 179.666 177.584 0.039 0.000 1.169 144 A CA 2.284 54.318 52.037 -0.005 0.000 0.635 144 A CB -0.321 18.671 19.000 -0.014 0.000 0.810 144 A HN 0.446 nan 8.150 nan 0.000 0.446 145 K N -1.439 118.995 120.400 0.056 0.000 2.116 145 K HA -0.032 4.290 4.320 0.003 0.000 0.203 145 K C 1.605 178.320 176.600 0.193 0.000 1.052 145 K CA 1.101 57.449 56.287 0.103 0.000 0.952 145 K CB -0.556 31.999 32.500 0.092 0.000 0.729 145 K HN 0.408 nan 8.250 nan 0.000 0.446 146 Y N 1.305 121.598 120.300 -0.012 0.000 2.181 146 Y HA -0.136 4.417 4.550 0.005 0.000 0.288 146 Y C 2.227 178.173 175.900 0.076 0.000 1.146 146 Y CA 1.513 59.636 58.100 0.037 0.000 1.164 146 Y CB -0.417 38.052 38.460 0.015 0.000 0.982 146 Y HN 0.089 nan 8.280 nan 0.000 0.515 147 K N 0.449 120.970 120.400 0.202 0.000 2.032 147 K HA -0.273 4.049 4.320 0.003 0.000 0.209 147 K C 2.192 178.839 176.600 0.080 0.000 1.048 147 K CA 1.857 58.210 56.287 0.109 0.000 0.927 147 K CB -0.256 32.281 32.500 0.062 0.000 0.712 147 K HN 0.386 nan 8.250 nan 0.000 0.441 148 E N 0.547 120.792 120.200 0.075 0.000 2.070 148 E HA -0.230 4.122 4.350 0.003 0.000 0.197 148 E C 1.951 178.585 176.600 0.056 0.000 1.004 148 E CA 1.493 57.924 56.400 0.053 0.000 0.805 148 E CB -0.087 29.643 29.700 0.049 0.000 0.744 148 E HN 0.362 nan 8.360 nan 0.000 0.451 149 L N -0.852 120.427 121.223 0.092 0.000 2.395 149 L HA 0.068 4.410 4.340 0.003 0.000 0.218 149 L C 1.374 178.302 176.870 0.097 0.000 1.130 149 L CA 0.580 55.492 54.840 0.119 0.000 0.826 149 L CB 0.087 42.245 42.059 0.165 0.000 0.941 149 L HN 0.500 nan 8.230 nan 0.000 0.451 150 G N -1.221 107.614 108.800 0.058 0.000 2.164 150 G HA2 -0.297 3.665 3.960 0.003 0.000 0.212 150 G HA3 -0.297 3.665 3.960 0.003 0.000 0.212 150 G C 0.027 174.781 174.900 -0.243 0.000 1.031 150 G CA -0.279 44.770 45.100 -0.085 0.000 0.730 150 G HN 0.317 nan 8.290 nan 0.000 0.501 151 Y N -0.569 119.704 120.300 -0.045 0.000 2.500 151 Y HA 0.386 4.937 4.550 0.002 0.000 0.246 151 Y C 1.764 177.690 175.900 0.043 0.000 1.146 151 Y CA 0.267 58.329 58.100 -0.062 0.000 1.230 151 Y CB 0.495 38.807 38.460 -0.248 0.000 1.214 151 Y HN 0.439 nan 8.280 nan 0.000 0.526 152 Q N 0.000 119.908 119.800 0.180 0.000 2.315 152 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 152 Q CA 0.000 55.887 55.803 0.139 0.000 1.022 152 Q CB 0.000 28.789 28.738 0.085 0.000 1.108 152 Q HN 0.000 nan 8.270 nan 0.000 0.481