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 1b6b_1_B DATA FIRST_RESID 35 DATA SEQUENCE NEFRCLTPED AAGVFEIERE AFXXXXXXXX XXXDEVQHFL TLCPELSLGW DATA SEQUENCE FVEGRLVAFI IGSLWDEERL TQESLALHRP RGHSAHLHAL AVHRSFRQQG DATA SEQUENCE KGSVLLWRYL HHVGAQPAVR RAVLMCEDAL VPFYQRFGFH PAGPCAIVVG DATA SEQUENCE SLTFTEMHCS LRGHAAL 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 35 N HA 0.000 nan 4.740 nan 0.000 0.220 35 N C 0.000 175.552 175.510 0.071 0.000 1.280 35 N CA 0.000 53.195 53.050 0.241 0.000 0.885 35 N CB 0.000 38.735 38.487 0.414 0.000 1.341 36 E N 0.409 120.588 120.200 -0.035 0.000 2.248 36 E HA 0.709 5.058 4.350 -0.001 0.000 0.267 36 E C -1.403 175.105 176.600 -0.152 0.000 0.877 36 E CA -0.702 55.700 56.400 0.003 0.000 0.759 36 E CB 2.154 31.906 29.700 0.088 0.000 1.182 36 E HN 0.503 nan 8.360 nan 0.000 0.418 37 F N 2.284 122.271 119.950 0.063 0.000 2.449 37 F HA 0.513 5.039 4.527 -0.001 0.000 0.342 37 F C 0.282 176.139 175.800 0.094 0.000 1.127 37 F CA -0.770 57.267 58.000 0.062 0.000 0.975 37 F CB 1.332 40.278 39.000 -0.090 0.000 1.146 37 F HN 0.360 nan 8.300 nan 0.000 0.444 38 R N 0.723 121.409 120.500 0.310 0.000 2.752 38 R HA 0.773 5.113 4.340 -0.001 0.000 0.271 38 R C -1.761 174.643 176.300 0.174 0.000 1.026 38 R CA -0.886 55.326 56.100 0.187 0.000 0.901 38 R CB 0.731 31.110 30.300 0.131 0.000 1.243 38 R HN 0.532 nan 8.270 nan 0.000 0.463 39 C N 1.770 121.120 119.300 0.083 0.000 2.637 39 C HA 0.282 4.742 4.460 -0.001 0.000 0.418 39 C C 0.718 175.794 174.990 0.143 0.000 1.319 39 C CA -0.494 58.576 59.018 0.086 0.000 1.949 39 C CB -0.769 27.024 27.740 0.089 0.000 2.639 39 C HN 0.503 nan 8.230 nan 0.000 0.594 40 L N 2.456 123.774 121.223 0.158 0.000 2.464 40 L HA 0.423 4.762 4.340 -0.001 0.000 0.264 40 L C 0.836 177.752 176.870 0.077 0.000 1.199 40 L CA 0.875 55.805 54.840 0.150 0.000 0.818 40 L CB 0.461 42.568 42.059 0.080 0.000 1.102 40 L HN 0.777 nan 8.230 nan 0.000 0.473 41 T N 0.738 115.320 114.554 0.047 0.000 2.893 41 T HA 0.413 4.762 4.350 -0.001 0.000 0.293 41 T C -2.125 172.572 174.700 -0.005 0.000 1.027 41 T CA -1.835 60.273 62.100 0.013 0.000 0.988 41 T CB 1.757 70.621 68.868 -0.006 0.000 1.043 41 T HN 0.269 nan 8.240 nan 0.000 0.461 42 P HA -0.107 nan 4.420 nan 0.000 0.218 42 P C 1.496 178.781 177.300 -0.025 0.000 1.150 42 P CA 2.067 65.153 63.100 -0.023 0.000 0.841 42 P CB 0.149 31.836 31.700 -0.022 0.000 0.784 43 E N 0.818 121.004 120.200 -0.023 0.000 2.021 43 E HA -0.284 4.066 4.350 -0.001 0.000 0.200 43 E C 1.539 178.126 176.600 -0.022 0.000 1.015 43 E CA 2.031 58.416 56.400 -0.025 0.000 0.824 43 E CB -2.099 27.582 29.700 -0.031 0.000 0.762 43 E HN 0.564 nan 8.360 nan 0.000 0.454 44 D N -0.552 119.840 120.400 -0.014 0.000 2.348 44 D HA 0.307 4.947 4.640 -0.001 0.000 0.216 44 D C 1.721 178.015 176.300 -0.010 0.000 0.970 44 D CA 1.045 55.053 54.000 0.014 0.000 0.889 44 D CB 0.060 40.907 40.800 0.079 0.000 0.912 44 D HN 0.493 nan 8.370 nan 0.000 0.524 45 A N 0.678 123.472 122.820 -0.044 0.000 2.016 45 A HA 0.314 4.633 4.320 -0.001 0.000 0.217 45 A C 2.335 179.879 177.584 -0.067 0.000 1.162 45 A CA 1.037 53.017 52.037 -0.094 0.000 0.662 45 A CB -0.653 18.293 19.000 -0.089 0.000 0.812 45 A HN 0.324 nan 8.150 nan 0.000 0.450 46 A N -0.202 122.593 122.820 -0.041 0.000 2.121 46 A HA 0.211 4.531 4.320 -0.001 0.000 0.218 46 A C 1.871 179.440 177.584 -0.026 0.000 1.154 46 A CA 1.157 53.176 52.037 -0.030 0.000 0.679 46 A CB -0.927 18.059 19.000 -0.022 0.000 0.795 46 A HN 0.758 nan 8.150 nan 0.000 0.458 47 G N 0.295 109.079 108.800 -0.027 0.000 3.375 47 G HA2 0.273 4.232 3.960 -0.001 0.000 0.247 47 G HA3 0.273 4.232 3.960 -0.001 0.000 0.247 47 G C 0.729 175.612 174.900 -0.028 0.000 1.343 47 G CA 0.571 45.659 45.100 -0.020 0.000 1.368 47 G HN 0.814 nan 8.290 nan 0.000 0.549 48 V N -3.992 115.907 119.914 -0.025 0.000 3.563 48 V HA 0.311 4.431 4.120 -0.001 0.000 0.299 48 V C 2.107 178.202 176.094 0.002 0.000 1.290 48 V CA 0.669 62.961 62.300 -0.013 0.000 1.201 48 V CB -1.808 30.008 31.823 -0.012 0.000 1.045 48 V HN 0.327 nan 8.190 nan 0.000 0.425 49 F N 0.447 120.397 119.950 -0.001 0.000 2.502 49 F HA 0.445 4.972 4.527 -0.001 0.000 0.298 49 F C 1.383 177.195 175.800 0.019 0.000 1.111 49 F CA 0.806 58.811 58.000 0.008 0.000 1.445 49 F CB -0.859 38.144 39.000 0.006 0.000 1.081 49 F HN 0.650 nan 8.300 nan 0.000 0.558 50 E N 0.527 120.733 120.200 0.010 0.000 2.231 50 E HA 0.631 4.980 4.350 -0.001 0.000 0.277 50 E C -0.479 176.155 176.600 0.057 0.000 0.999 50 E CA -0.680 55.734 56.400 0.024 0.000 0.827 50 E CB 1.090 30.748 29.700 -0.070 0.000 1.101 50 E HN 0.576 nan 8.360 nan 0.000 0.393 51 I N 2.276 122.917 120.570 0.118 0.000 2.342 51 I HA 0.254 4.423 4.170 -0.001 0.000 0.291 51 I C 0.280 176.519 176.117 0.204 0.000 1.010 51 I CA -0.250 61.127 61.300 0.128 0.000 1.308 51 I CB 1.118 39.178 38.000 0.100 0.000 1.400 51 I HN 0.592 nan 8.210 nan 0.000 0.488 52 E N 5.406 125.704 120.200 0.164 0.000 2.210 52 E HA 0.544 4.894 4.350 -0.001 0.000 0.266 52 E C -0.279 176.366 176.600 0.075 0.000 0.883 52 E CA -0.880 55.624 56.400 0.173 0.000 0.761 52 E CB 1.706 31.505 29.700 0.166 0.000 1.156 52 E HN 0.640 nan 8.360 nan 0.000 0.412 53 R N 1.220 121.746 120.500 0.042 0.000 2.340 53 R HA 0.403 4.742 4.340 -0.001 0.000 0.300 53 R C 0.377 176.641 176.300 -0.060 0.000 1.069 53 R CA 0.092 56.187 56.100 -0.007 0.000 0.984 53 R CB -0.518 29.773 30.300 -0.014 0.000 1.003 53 R HN 0.746 nan 8.270 nan 0.000 0.459 54 E N 1.962 122.126 120.200 -0.060 0.000 1.774 54 E HA 0.416 4.766 4.350 -0.001 0.000 0.265 54 E C 1.570 178.118 176.600 -0.087 0.000 1.207 54 E CA 0.288 56.633 56.400 -0.092 0.000 1.054 54 E CB -0.190 29.476 29.700 -0.057 0.000 1.074 54 E HN 1.282 nan 8.360 nan 0.000 0.433 55 A N 0.982 123.736 122.820 -0.110 0.000 1.929 55 A HA 0.272 4.591 4.320 -0.001 0.000 0.221 55 A C 1.296 178.809 177.584 -0.119 0.000 1.211 55 A CA 2.591 54.562 52.037 -0.109 0.000 0.657 55 A CB -0.547 18.388 19.000 -0.108 0.000 0.827 55 A HN 2.003 nan 8.150 nan 0.000 0.462 69 E N -0.892 119.290 120.200 -0.029 0.000 4.067 69 E HA -0.252 4.098 4.350 -0.001 0.000 0.346 69 E C 0.877 177.416 176.600 -0.102 0.000 0.613 69 E CA 1.591 57.948 56.400 -0.072 0.000 1.252 69 E CB -1.965 27.698 29.700 -0.061 0.000 1.731 69 E HN 0.350 nan 8.360 nan 0.000 0.406 70 V N 1.602 121.498 119.914 -0.030 0.000 3.590 70 V HA -0.056 4.064 4.120 -0.001 0.000 0.265 70 V C 2.602 178.706 176.094 0.016 0.000 1.239 70 V CA 1.714 64.026 62.300 0.021 0.000 1.117 70 V CB 0.451 32.372 31.823 0.163 0.000 0.818 70 V HN 0.840 nan 8.190 nan 0.000 0.451 71 Q N -0.218 119.573 119.800 -0.015 0.000 2.234 71 Q HA -0.333 4.006 4.340 -0.001 0.000 0.206 71 Q C 1.945 177.926 176.000 -0.032 0.000 0.980 71 Q CA 2.245 58.035 55.803 -0.021 0.000 0.869 71 Q CB -1.077 27.640 28.738 -0.036 0.000 0.912 71 Q HN 0.845 nan 8.270 nan 0.000 0.436 72 H N -0.138 118.787 119.070 -0.243 0.000 2.426 72 H HA -0.155 4.400 4.556 -0.001 0.000 0.298 72 H C 0.992 176.145 175.328 -0.293 0.000 1.107 72 H CA 1.602 57.455 56.048 -0.325 0.000 1.298 72 H CB -0.008 29.443 29.762 -0.518 0.000 1.377 72 H HN 0.313 nan 8.280 nan 0.000 0.519 73 F N 0.568 120.478 119.950 -0.067 0.000 2.456 73 F HA -0.021 4.506 4.527 -0.001 0.000 0.298 73 F C 2.427 178.185 175.800 -0.071 0.000 1.104 73 F CA 0.344 58.285 58.000 -0.100 0.000 1.435 73 F CB -0.321 38.665 39.000 -0.024 0.000 1.078 73 F HN 0.103 nan 8.300 nan 0.000 0.546 74 L N -0.875 120.403 121.223 0.091 0.000 2.551 74 L HA -0.111 4.228 4.340 -0.001 0.000 0.228 74 L C 1.767 178.638 176.870 0.000 0.000 1.153 74 L CA 0.891 55.761 54.840 0.050 0.000 0.851 74 L CB -0.851 41.219 42.059 0.018 0.000 0.959 74 L HN 0.157 nan 8.230 nan 0.000 0.451 75 T N -1.021 113.502 114.554 -0.052 0.000 3.044 75 T HA 0.049 4.399 4.350 -0.001 0.000 0.237 75 T C 1.726 176.363 174.700 -0.105 0.000 1.001 75 T CA 0.192 62.244 62.100 -0.080 0.000 1.160 75 T CB 0.072 68.874 68.868 -0.111 0.000 0.889 75 T HN -0.029 nan 8.240 nan 0.000 0.442 76 L N 1.680 122.801 121.223 -0.171 0.000 2.027 76 L HA 0.045 4.384 4.340 -0.001 0.000 0.206 76 L C 1.558 178.321 176.870 -0.178 0.000 1.074 76 L CA 1.156 55.883 54.840 -0.189 0.000 0.745 76 L CB -0.458 41.465 42.059 -0.227 0.000 0.898 76 L HN 0.581 nan 8.230 nan 0.000 0.433 77 C N -4.554 114.712 119.300 -0.057 0.000 3.421 77 C HA 0.403 4.862 4.460 -0.001 0.000 0.194 77 C C -1.308 173.741 174.990 0.099 0.000 1.418 77 C CA -1.332 57.677 59.018 -0.015 0.000 1.226 77 C CB -0.041 27.693 27.740 -0.010 0.000 1.875 77 C HN 0.185 nan 8.230 nan 0.000 0.561 78 P HA -0.114 nan 4.420 nan 0.000 0.225 78 P C 0.876 178.261 177.300 0.142 0.000 1.148 78 P CA 1.668 64.830 63.100 0.104 0.000 0.779 78 P CB 0.310 32.047 31.700 0.063 0.000 0.780 79 E N 0.074 120.360 120.200 0.143 0.000 2.409 79 E HA -0.034 4.315 4.350 -0.001 0.000 0.198 79 E C 1.519 178.301 176.600 0.303 0.000 1.024 79 E CA 0.608 57.131 56.400 0.206 0.000 0.861 79 E CB -0.817 28.960 29.700 0.129 0.000 0.788 79 E HN 0.336 nan 8.360 nan 0.000 0.521 80 L N 0.810 122.189 121.223 0.260 0.000 2.791 80 L HA 0.257 4.596 4.340 -0.001 0.000 0.239 80 L C 0.241 177.384 176.870 0.455 0.000 1.203 80 L CA -0.412 54.619 54.840 0.318 0.000 1.002 80 L CB -0.132 42.084 42.059 0.261 0.000 1.295 80 L HN 0.041 nan 8.230 nan 0.000 0.504 81 S N -0.072 115.849 115.700 0.368 0.000 2.599 81 S HA 0.754 5.224 4.470 -0.001 0.000 0.294 81 S C -0.927 173.830 174.600 0.262 0.000 1.094 81 S CA -0.716 57.686 58.200 0.337 0.000 0.931 81 S CB 2.954 66.283 63.200 0.215 0.000 1.093 81 S HN 0.035 nan 8.310 nan 0.000 0.488 82 L N 1.430 122.817 121.223 0.274 0.000 2.543 82 L HA 0.681 5.021 4.340 -0.001 0.000 0.265 82 L C -0.459 176.552 176.870 0.235 0.000 0.945 82 L CA -0.133 54.830 54.840 0.205 0.000 0.869 82 L CB 1.511 43.735 42.059 0.275 0.000 1.294 82 L HN 1.135 nan 8.230 nan 0.000 0.405 83 G N 2.670 111.586 108.800 0.194 0.000 2.482 83 G HA2 0.449 4.408 3.960 -0.001 0.000 0.317 83 G HA3 0.449 4.408 3.960 -0.001 0.000 0.317 83 G C -2.226 172.606 174.900 -0.113 0.000 1.241 83 G CA -0.346 44.746 45.100 -0.013 0.000 0.967 83 G HN 0.536 nan 8.290 nan 0.000 0.482 84 W N 3.315 124.327 121.300 -0.479 0.000 2.314 84 W HA 0.673 5.332 4.660 -0.001 0.000 0.310 84 W C -1.853 174.221 176.519 -0.741 0.000 1.075 84 W CA -2.460 54.504 57.345 -0.636 0.000 1.253 84 W CB 0.740 29.946 29.460 -0.423 0.000 1.238 84 W HN 0.238 nan 8.180 nan 0.000 0.440 85 F N 5.601 125.600 119.950 0.081 0.000 2.375 85 F HA 0.249 4.776 4.527 -0.001 0.000 0.361 85 F C 0.333 176.138 175.800 0.009 0.000 1.117 85 F CA -0.955 57.041 58.000 -0.006 0.000 1.037 85 F CB 1.168 40.151 39.000 -0.027 0.000 1.192 85 F HN -0.191 nan 8.300 nan 0.000 0.452 86 V N 3.696 123.624 119.914 0.024 0.000 2.287 86 V HA 0.087 4.207 4.120 -0.001 0.000 0.246 86 V C -0.153 175.981 176.094 0.068 0.000 1.165 86 V CA -0.266 62.041 62.300 0.012 0.000 1.088 86 V CB -0.621 31.108 31.823 -0.157 0.000 1.242 86 V HN 0.749 nan 8.190 nan 0.000 0.497 87 E N 4.110 124.372 120.200 0.102 0.000 2.291 87 E HA -0.214 4.135 4.350 -0.001 0.000 0.181 87 E C 1.198 177.838 176.600 0.067 0.000 1.480 87 E CA 1.238 57.684 56.400 0.077 0.000 0.674 87 E CB -1.293 28.446 29.700 0.065 0.000 1.108 87 E HN 1.179 nan 8.360 nan 0.000 0.357 88 G N 0.591 109.436 108.800 0.076 0.000 2.363 88 G HA2 -0.423 3.536 3.960 -0.001 0.000 0.238 88 G HA3 -0.423 3.536 3.960 -0.001 0.000 0.238 88 G C 0.470 175.456 174.900 0.143 0.000 1.062 88 G CA 0.218 45.347 45.100 0.049 0.000 0.629 88 G HN 0.509 nan 8.290 nan 0.000 0.514 89 R N 0.618 121.200 120.500 0.137 0.000 2.254 89 R HA 0.559 4.898 4.340 -0.001 0.000 0.318 89 R C -0.097 176.243 176.300 0.067 0.000 1.031 89 R CA -0.796 55.364 56.100 0.101 0.000 0.905 89 R CB 0.542 30.860 30.300 0.031 0.000 1.050 89 R HN 0.299 nan 8.270 nan 0.000 0.456 90 L N 6.358 127.605 121.223 0.040 0.000 2.410 90 L HA 0.051 4.391 4.340 -0.001 0.000 0.273 90 L C 0.543 177.211 176.870 -0.337 0.000 1.144 90 L CA 0.501 55.172 54.840 -0.281 0.000 0.863 90 L CB 1.530 43.458 42.059 -0.217 0.000 1.140 90 L HN 0.645 nan 8.230 nan 0.000 0.463 91 V N 2.021 121.660 119.914 -0.458 0.000 3.548 91 V HA 0.824 4.944 4.120 -0.001 0.000 0.279 91 V C 0.434 176.320 176.094 -0.347 0.000 1.446 91 V CA 0.449 62.407 62.300 -0.570 0.000 1.023 91 V CB -0.475 30.641 31.823 -1.178 0.000 0.820 91 V HN 0.977 nan 8.190 nan 0.000 0.438 92 A N 0.783 123.484 122.820 -0.198 0.000 2.597 92 A HA 0.856 5.176 4.320 -0.001 0.000 0.292 92 A C -1.290 176.342 177.584 0.081 0.000 1.057 92 A CA -0.212 51.776 52.037 -0.080 0.000 0.674 92 A CB 1.377 20.368 19.000 -0.015 0.000 1.278 92 A HN 1.473 nan 8.150 nan 0.000 0.416 93 F N -1.209 118.717 119.950 -0.041 0.000 2.770 93 F HA 0.847 5.374 4.527 -0.001 0.000 0.313 93 F C -1.703 174.071 175.800 -0.044 0.000 1.154 93 F CA -1.141 56.836 58.000 -0.038 0.000 0.923 93 F CB 0.865 39.815 39.000 -0.083 0.000 1.301 93 F HN 0.495 nan 8.300 nan 0.000 0.449 94 I N 2.725 123.400 120.570 0.175 0.000 2.582 94 I HA 0.544 4.713 4.170 -0.001 0.000 0.292 94 I C -1.164 175.006 176.117 0.088 0.000 1.066 94 I CA -0.801 60.458 61.300 -0.068 0.000 1.053 94 I CB 2.333 40.033 38.000 -0.500 0.000 1.241 94 I HN 0.557 nan 8.210 nan 0.000 0.421 95 I N 4.614 125.247 120.570 0.105 0.000 2.447 95 I HA 0.596 4.766 4.170 -0.001 0.000 0.287 95 I C 0.151 176.342 176.117 0.123 0.000 1.023 95 I CA -0.270 61.138 61.300 0.180 0.000 1.083 95 I CB 1.961 40.121 38.000 0.266 0.000 1.245 95 I HN 0.663 nan 8.210 nan 0.000 0.434 96 G N 3.323 112.214 108.800 0.151 0.000 2.730 96 G HA2 0.814 4.773 3.960 -0.001 0.000 0.289 96 G HA3 0.814 4.773 3.960 -0.001 0.000 0.289 96 G C -0.958 173.955 174.900 0.021 0.000 1.341 96 G CA -0.394 44.773 45.100 0.111 0.000 0.932 96 G HN 0.615 nan 8.290 nan 0.000 0.481 97 S N -1.581 114.086 115.700 -0.054 0.000 2.840 97 S HA 0.755 5.225 4.470 -0.001 0.000 0.307 97 S C -1.007 173.540 174.600 -0.088 0.000 1.180 97 S CA -0.832 57.331 58.200 -0.063 0.000 0.846 97 S CB 1.021 63.995 63.200 -0.376 0.000 1.233 97 S HN 0.553 nan 8.310 nan 0.000 0.548 98 L N 1.151 122.093 121.223 -0.468 0.000 2.334 98 L HA 0.576 4.915 4.340 -0.001 0.000 0.275 98 L C -0.876 175.979 176.870 -0.025 0.000 1.036 98 L CA -0.538 54.115 54.840 -0.312 0.000 0.807 98 L CB 1.547 43.319 42.059 -0.477 0.000 1.231 98 L HN 0.727 nan 8.230 nan 0.000 0.438 99 W N 3.271 124.477 121.300 -0.156 0.000 2.819 99 W HA 0.217 4.877 4.660 -0.001 0.000 0.337 99 W C -0.604 175.864 176.519 -0.085 0.000 1.077 99 W CA -0.710 56.578 57.345 -0.094 0.000 1.226 99 W CB 2.299 31.693 29.460 -0.109 0.000 1.419 99 W HN 0.713 nan 8.180 nan 0.000 0.502 100 D N 0.976 120.905 120.400 -0.786 0.000 2.423 100 D HA 0.041 4.681 4.640 -0.001 0.000 0.208 100 D C -0.113 175.769 176.300 -0.696 0.000 1.068 100 D CA 0.375 54.012 54.000 -0.605 0.000 0.860 100 D CB 0.256 40.813 40.800 -0.405 0.000 0.992 100 D HN 0.351 nan 8.370 nan 0.000 0.504 101 E N 0.358 119.808 120.200 -1.250 0.000 2.283 101 E HA 0.141 4.491 4.350 -0.001 0.000 0.271 101 E C 0.469 176.933 176.600 -0.227 0.000 1.031 101 E CA -0.411 55.624 56.400 -0.608 0.000 0.868 101 E CB 1.687 31.126 29.700 -0.434 0.000 1.094 101 E HN -0.116 nan 8.360 nan 0.000 0.401 102 E N 1.283 121.459 120.200 -0.040 0.000 2.160 102 E HA -0.174 4.175 4.350 -0.001 0.000 0.195 102 E C 0.385 177.112 176.600 0.212 0.000 0.991 102 E CA 1.491 57.934 56.400 0.072 0.000 0.810 102 E CB 0.209 29.949 29.700 0.066 0.000 0.742 102 E HN 0.445 nan 8.360 nan 0.000 0.466 103 R N -0.482 120.181 120.500 0.271 0.000 2.807 103 R HA 0.624 4.964 4.340 -0.001 0.000 0.276 103 R C -0.636 175.912 176.300 0.413 0.000 0.979 103 R CA -0.515 55.764 56.100 0.298 0.000 0.928 103 R CB 0.305 30.717 30.300 0.186 0.000 1.191 103 R HN 0.135 nan 8.270 nan 0.000 0.471 104 L N 1.450 122.753 121.223 0.132 0.000 2.395 104 L HA 0.638 4.977 4.340 -0.001 0.000 0.269 104 L C 0.125 176.941 176.870 -0.089 0.000 1.133 104 L CA -0.425 54.281 54.840 -0.223 0.000 0.812 104 L CB 1.820 43.610 42.059 -0.449 0.000 1.125 104 L HN 0.899 nan 8.230 nan 0.000 0.452 105 T N -0.224 114.223 114.554 -0.178 0.000 2.838 105 T HA 0.286 4.636 4.350 -0.001 0.000 0.292 105 T C -0.565 174.093 174.700 -0.069 0.000 1.113 105 T CA -0.934 61.148 62.100 -0.030 0.000 1.008 105 T CB 1.699 70.629 68.868 0.103 0.000 1.259 105 T HN 0.340 nan 8.240 nan 0.000 0.520 106 Q N 1.207 121.007 119.800 0.001 0.000 2.540 106 Q HA 0.037 4.376 4.340 -0.001 0.000 0.256 106 Q C 1.132 177.138 176.000 0.011 0.000 1.084 106 Q CA 0.603 56.412 55.803 0.010 0.000 0.956 106 Q CB 0.365 29.123 28.738 0.034 0.000 1.303 106 Q HN 1.063 nan 8.270 nan 0.000 0.509 107 E N -0.409 119.802 120.200 0.019 0.000 5.086 107 E HA -0.290 4.059 4.350 -0.001 0.000 0.187 107 E C 0.513 177.137 176.600 0.041 0.000 1.056 107 E CA 1.379 57.803 56.400 0.041 0.000 2.105 107 E CB -1.450 28.290 29.700 0.066 0.000 1.787 107 E HN 0.565 nan 8.360 nan 0.000 0.445 108 S N 0.526 116.190 115.700 -0.060 0.000 2.595 108 S HA 0.030 4.500 4.470 -0.001 0.000 0.235 108 S C 1.601 176.197 174.600 -0.006 0.000 0.974 108 S CA 1.110 59.165 58.200 -0.242 0.000 0.942 108 S CB -0.115 62.432 63.200 -1.088 0.000 0.766 108 S HN 0.364 nan 8.310 nan 0.000 0.536 109 L N 0.209 121.473 121.223 0.069 0.000 2.558 109 L HA 0.237 4.577 4.340 -0.001 0.000 0.225 109 L C 1.781 178.747 176.870 0.160 0.000 1.128 109 L CA 0.517 55.449 54.840 0.152 0.000 0.868 109 L CB -0.114 41.986 42.059 0.068 0.000 1.006 109 L HN 0.303 nan 8.230 nan 0.000 0.454 110 A N -0.040 122.879 122.820 0.165 0.000 2.589 110 A HA 0.560 4.879 4.320 -0.001 0.000 0.283 110 A C -0.114 177.635 177.584 0.276 0.000 1.187 110 A CA -0.148 51.972 52.037 0.138 0.000 0.957 110 A CB 0.020 19.025 19.000 0.008 0.000 1.175 110 A HN 0.161 nan 8.150 nan 0.000 0.532 111 L N -4.539 116.974 121.223 0.483 0.000 2.491 111 L HA 0.744 5.084 4.340 -0.001 0.000 0.254 111 L C -0.788 176.447 176.870 0.609 0.000 1.048 111 L CA -1.071 54.088 54.840 0.532 0.000 0.855 111 L CB 0.791 43.069 42.059 0.365 0.000 1.466 111 L HN 0.176 nan 8.230 nan 0.000 0.409 112 H N 0.140 119.481 119.070 0.452 0.000 2.538 112 H HA 0.768 5.323 4.556 -0.001 0.000 0.353 112 H C -1.057 174.423 175.328 0.254 0.000 1.109 112 H CA -0.618 55.626 56.048 0.326 0.000 1.192 112 H CB 1.489 31.419 29.762 0.279 0.000 1.555 112 H HN 0.512 nan 8.280 nan 0.000 0.518 113 R N 5.626 126.124 120.500 -0.002 0.000 2.363 113 R HA 0.174 4.513 4.340 -0.001 0.000 0.297 113 R C -2.315 173.969 176.300 -0.026 0.000 1.208 113 R CA -2.082 54.049 56.100 0.052 0.000 1.121 113 R CB 1.001 31.299 30.300 -0.004 0.000 1.124 113 R HN 0.653 nan 8.270 nan 0.000 0.561 114 P HA -0.117 nan 4.420 nan 0.000 0.217 114 P C 0.672 177.942 177.300 -0.050 0.000 1.148 114 P CA 1.248 64.416 63.100 0.113 0.000 0.828 114 P CB 0.294 32.066 31.700 0.121 0.000 0.783 115 R N -0.969 119.487 120.500 -0.073 0.000 2.323 115 R HA 0.165 4.505 4.340 -0.001 0.000 0.198 115 R C 1.382 177.545 176.300 -0.228 0.000 0.988 115 R CA 0.128 56.152 56.100 -0.127 0.000 1.041 115 R CB -0.399 29.858 30.300 -0.070 0.000 0.926 115 R HN 0.188 nan 8.270 nan 0.000 0.476 116 G N -0.871 107.780 108.800 -0.249 0.000 2.504 116 G HA2 0.116 4.075 3.960 -0.001 0.000 0.288 116 G HA3 0.116 4.075 3.960 -0.001 0.000 0.288 116 G C -0.194 174.472 174.900 -0.389 0.000 1.182 116 G CA -0.522 44.429 45.100 -0.248 0.000 0.894 116 G HN 0.346 nan 8.290 nan 0.000 0.521 117 H N -0.309 118.711 119.070 -0.083 0.000 2.767 117 H HA 0.270 4.825 4.556 -0.001 0.000 0.260 117 H C -0.189 175.107 175.328 -0.052 0.000 1.172 117 H CA -0.129 55.884 56.048 -0.059 0.000 1.048 117 H CB 0.791 30.517 29.762 -0.060 0.000 1.697 117 H HN 0.249 nan 8.280 nan 0.000 0.606 118 S N 1.310 117.030 115.700 0.034 0.000 2.552 118 S HA 0.519 4.988 4.470 -0.001 0.000 0.314 118 S C 0.171 174.804 174.600 0.056 0.000 1.099 118 S CA -0.659 57.560 58.200 0.032 0.000 1.070 118 S CB 2.083 65.293 63.200 0.016 0.000 0.998 118 S HN 0.400 nan 8.310 nan 0.000 0.474 119 A N 2.799 125.654 122.820 0.060 0.000 2.376 119 A HA 0.266 4.585 4.320 -0.001 0.000 0.298 119 A C -0.050 177.611 177.584 0.129 0.000 1.271 119 A CA -0.231 51.866 52.037 0.100 0.000 0.926 119 A CB -0.456 18.618 19.000 0.123 0.000 1.141 119 A HN 0.974 nan 8.150 nan 0.000 0.539 120 H N 4.534 123.554 119.070 -0.083 0.000 2.911 120 H HA 0.361 4.916 4.556 -0.001 0.000 0.273 120 H C -0.548 174.511 175.328 -0.447 0.000 1.157 120 H CA -0.822 55.055 56.048 -0.284 0.000 1.402 120 H CB 0.258 29.775 29.762 -0.408 0.000 1.463 120 H HN 0.594 nan 8.280 nan 0.000 0.475 121 L N 6.271 127.398 121.223 -0.160 0.000 2.369 121 L HA 0.057 4.396 4.340 -0.001 0.000 0.279 121 L C 0.963 177.554 176.870 -0.465 0.000 1.108 121 L CA -0.379 54.294 54.840 -0.277 0.000 0.852 121 L CB 0.612 42.531 42.059 -0.232 0.000 1.169 121 L HN 0.767 nan 8.230 nan 0.000 0.452 122 H N 2.833 121.716 119.070 -0.313 0.000 2.431 122 H HA 0.287 4.842 4.556 -0.001 0.000 0.295 122 H C 0.605 175.831 175.328 -0.170 0.000 1.038 122 H CA 0.691 56.558 56.048 -0.302 0.000 1.360 122 H CB 0.907 30.525 29.762 -0.241 0.000 1.433 122 H HN 0.704 nan 8.280 nan 0.000 0.536 123 A N 0.898 123.719 122.820 0.001 0.000 2.449 123 A HA 0.538 4.857 4.320 -0.001 0.000 0.302 123 A C -1.187 176.312 177.584 -0.141 0.000 1.048 123 A CA -0.570 51.445 52.037 -0.037 0.000 0.708 123 A CB 1.715 20.767 19.000 0.087 0.000 1.274 123 A HN 0.242 nan 8.150 nan 0.000 0.410 124 L N 2.382 123.483 121.223 -0.204 0.000 2.481 124 L HA 0.674 5.014 4.340 -0.001 0.000 0.255 124 L C -0.097 176.593 176.870 -0.300 0.000 1.192 124 L CA -0.201 54.494 54.840 -0.243 0.000 0.924 124 L CB 0.573 42.549 42.059 -0.139 0.000 1.179 124 L HN 0.952 nan 8.230 nan 0.000 0.491 125 A N 2.974 125.449 122.820 -0.575 0.000 2.299 125 A HA 0.924 5.243 4.320 -0.001 0.000 0.332 125 A C -1.022 176.286 177.584 -0.460 0.000 1.131 125 A CA -0.502 51.207 52.037 -0.547 0.000 0.844 125 A CB 1.958 20.535 19.000 -0.705 0.000 1.251 125 A HN 0.310 nan 8.150 nan 0.000 0.486 126 V N 0.609 120.382 119.914 -0.236 0.000 2.925 126 V HA 0.287 4.407 4.120 -0.001 0.000 0.311 126 V C -0.518 175.594 176.094 0.029 0.000 1.104 126 V CA -0.725 61.511 62.300 -0.106 0.000 0.954 126 V CB 1.756 33.549 31.823 -0.051 0.000 1.022 126 V HN 1.035 nan 8.190 nan 0.000 0.427 127 H N 2.505 121.559 119.070 -0.027 0.000 2.871 127 H HA 0.227 4.783 4.556 -0.001 0.000 0.355 127 H C 1.384 176.786 175.328 0.123 0.000 1.092 127 H CA 0.577 56.679 56.048 0.089 0.000 1.420 127 H CB 0.768 30.646 29.762 0.194 0.000 1.400 127 H HN 0.540 nan 8.280 nan 0.000 0.604 128 R N 1.506 121.981 120.500 -0.040 0.000 2.113 128 R HA -0.131 4.209 4.340 -0.001 0.000 0.244 128 R C 1.399 177.542 176.300 -0.263 0.000 1.142 128 R CA 1.857 57.860 56.100 -0.163 0.000 0.953 128 R CB -0.285 29.923 30.300 -0.154 0.000 0.860 128 R HN 0.654 nan 8.270 nan 0.000 0.438 129 S N -0.481 114.907 115.700 -0.520 0.000 2.859 129 S HA 0.111 4.580 4.470 -0.001 0.000 0.245 129 S C 0.334 174.499 174.600 -0.725 0.000 1.008 129 S CA -0.052 57.821 58.200 -0.545 0.000 1.089 129 S CB -0.130 62.696 63.200 -0.623 0.000 0.798 129 S HN 0.221 nan 8.310 nan 0.000 0.477 130 F N -0.121 119.716 119.950 -0.187 0.000 3.022 130 F HA 0.381 4.908 4.527 -0.001 0.000 0.351 130 F C 1.632 177.364 175.800 -0.114 0.000 1.170 130 F CA -1.064 56.852 58.000 -0.141 0.000 1.066 130 F CB 0.210 39.120 39.000 -0.149 0.000 1.297 130 F HN 0.013 nan 8.300 nan 0.000 0.519 131 R N 0.924 121.433 120.500 0.016 0.000 2.326 131 R HA -0.268 4.071 4.340 -0.001 0.000 0.216 131 R C 1.985 178.284 176.300 -0.003 0.000 1.064 131 R CA 2.311 58.406 56.100 -0.009 0.000 0.827 131 R CB -1.105 29.168 30.300 -0.046 0.000 0.809 131 R HN 0.355 nan 8.270 nan 0.000 0.430 132 Q N 1.956 121.745 119.800 -0.018 0.000 2.294 132 Q HA -0.029 4.310 4.340 -0.001 0.000 0.222 132 Q C 1.105 177.119 176.000 0.025 0.000 0.903 132 Q CA 0.760 56.560 55.803 -0.004 0.000 0.966 132 Q CB -0.574 28.154 28.738 -0.017 0.000 1.091 132 Q HN 0.501 nan 8.270 nan 0.000 0.438 133 Q N -1.012 118.816 119.800 0.047 0.000 2.319 133 Q HA 0.292 4.631 4.340 -0.001 0.000 0.202 133 Q C 1.033 177.106 176.000 0.122 0.000 0.896 133 Q CA 0.146 55.994 55.803 0.076 0.000 0.942 133 Q CB 0.624 29.412 28.738 0.082 0.000 1.083 133 Q HN 0.940 nan 8.270 nan 0.000 0.510 134 G N 0.751 109.629 108.800 0.130 0.000 2.160 134 G HA2 -0.412 3.547 3.960 -0.001 0.000 0.251 134 G HA3 -0.412 3.547 3.960 -0.001 0.000 0.251 134 G C 0.935 176.006 174.900 0.286 0.000 1.008 134 G CA 0.762 45.981 45.100 0.199 0.000 0.724 134 G HN 0.432 nan 8.290 nan 0.000 0.514 135 K N -0.176 120.369 120.400 0.240 0.000 2.148 135 K HA 0.353 4.672 4.320 -0.001 0.000 0.204 135 K C 2.995 179.851 176.600 0.428 0.000 1.050 135 K CA 1.811 58.323 56.287 0.375 0.000 0.942 135 K CB -0.913 31.573 32.500 -0.023 0.000 0.724 135 K HN 1.431 nan 8.250 nan 0.000 0.446 136 G N 0.888 109.836 108.800 0.246 0.000 2.421 136 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.216 136 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.216 136 G C 2.102 177.133 174.900 0.219 0.000 1.171 136 G CA 1.441 46.657 45.100 0.192 0.000 0.775 136 G HN 0.537 nan 8.290 nan 0.000 0.543 137 S N 0.193 116.086 115.700 0.322 0.000 2.356 137 S HA -0.117 4.352 4.470 -0.001 0.000 0.223 137 S C 2.479 177.276 174.600 0.329 0.000 1.032 137 S CA 1.186 59.591 58.200 0.341 0.000 1.005 137 S CB -0.436 63.063 63.200 0.499 0.000 0.867 137 S HN 0.167 nan 8.310 nan 0.000 0.449 138 V N 1.996 122.159 119.914 0.416 0.000 2.287 138 V HA -0.164 3.955 4.120 -0.001 0.000 0.248 138 V C 2.294 178.522 176.094 0.224 0.000 1.053 138 V CA 1.693 64.215 62.300 0.369 0.000 1.027 138 V CB -0.695 31.335 31.823 0.345 0.000 0.646 138 V HN 0.352 nan 8.190 nan 0.000 0.447 139 L N -0.556 120.830 121.223 0.273 0.000 2.046 139 L HA -0.109 4.230 4.340 -0.001 0.000 0.208 139 L C 2.146 179.108 176.870 0.152 0.000 1.077 139 L CA 1.790 56.769 54.840 0.232 0.000 0.747 139 L CB -0.653 41.605 42.059 0.333 0.000 0.896 139 L HN 0.284 nan 8.230 nan 0.000 0.432 140 L N -1.298 119.935 121.223 0.017 0.000 2.017 140 L HA -0.170 4.169 4.340 -0.001 0.000 0.208 140 L C 2.172 179.069 176.870 0.044 0.000 1.073 140 L CA 1.899 56.652 54.840 -0.146 0.000 0.745 140 L CB -1.005 40.602 42.059 -0.755 0.000 0.894 140 L HN 0.370 nan 8.230 nan 0.000 0.432 141 W N 0.198 121.549 121.300 0.084 0.000 2.315 141 W HA -0.251 4.408 4.660 -0.001 0.000 0.323 141 W C 2.767 179.341 176.519 0.092 0.000 1.233 141 W CA 1.340 58.776 57.345 0.153 0.000 1.267 141 W CB -0.290 29.256 29.460 0.143 0.000 1.160 141 W HN 0.053 nan 8.180 nan 0.000 0.474 142 R N -0.879 119.788 120.500 0.278 0.000 2.091 142 R HA -0.243 4.097 4.340 -0.001 0.000 0.238 142 R C 2.060 178.482 176.300 0.204 0.000 1.136 142 R CA 1.934 58.095 56.100 0.101 0.000 0.959 142 R CB -1.159 28.997 30.300 -0.240 0.000 0.856 142 R HN 0.314 nan 8.270 nan 0.000 0.437 143 Y N 1.495 121.870 120.300 0.125 0.000 2.224 143 Y HA -0.154 4.396 4.550 -0.001 0.000 0.289 143 Y C 1.959 177.974 175.900 0.192 0.000 1.146 143 Y CA 1.369 59.561 58.100 0.153 0.000 1.182 143 Y CB -0.135 38.390 38.460 0.108 0.000 0.983 143 Y HN -0.049 nan 8.280 nan 0.000 0.524 144 L N -0.956 120.400 121.223 0.223 0.000 2.056 144 L HA -0.226 4.114 4.340 -0.001 0.000 0.207 144 L C 2.415 179.344 176.870 0.097 0.000 1.078 144 L CA 1.703 56.627 54.840 0.139 0.000 0.749 144 L CB -0.695 41.508 42.059 0.239 0.000 0.901 144 L HN 0.278 nan 8.230 nan 0.000 0.433 145 H N -1.023 118.092 119.070 0.075 0.000 2.389 145 H HA -0.220 4.335 4.556 -0.001 0.000 0.299 145 H C 2.238 177.558 175.328 -0.013 0.000 1.081 145 H CA 2.097 58.164 56.048 0.032 0.000 1.345 145 H CB 0.026 29.811 29.762 0.037 0.000 1.393 145 H HN 0.369 nan 8.280 nan 0.000 0.520 146 H N -0.183 118.799 119.070 -0.147 0.000 2.276 146 H HA -0.090 4.465 4.556 -0.001 0.000 0.301 146 H C 2.324 177.496 175.328 -0.261 0.000 1.073 146 H CA 2.858 58.776 56.048 -0.216 0.000 1.311 146 H CB -0.585 29.085 29.762 -0.154 0.000 1.379 146 H HN 0.227 nan 8.280 nan 0.000 0.494 147 V N -0.898 118.756 119.914 -0.433 0.000 2.913 147 V HA 0.040 4.160 4.120 -0.001 0.000 0.260 147 V C 2.282 178.207 176.094 -0.281 0.000 1.098 147 V CA 1.599 63.649 62.300 -0.416 0.000 1.121 147 V CB -1.119 30.470 31.823 -0.390 0.000 0.714 147 V HN 0.538 nan 8.190 nan 0.000 0.487 148 G N 0.008 108.663 108.800 -0.240 0.000 2.448 148 G HA2 -0.005 3.955 3.960 -0.001 0.000 0.218 148 G HA3 -0.005 3.955 3.960 -0.001 0.000 0.218 148 G C 1.643 176.429 174.900 -0.189 0.000 1.135 148 G CA 0.772 45.773 45.100 -0.163 0.000 0.784 148 G HN 0.835 nan 8.290 nan 0.000 0.543 149 A N 0.001 122.653 122.820 -0.279 0.000 2.067 149 A HA 0.112 4.431 4.320 -0.001 0.000 0.219 149 A C 1.462 178.935 177.584 -0.185 0.000 1.158 149 A CA 0.470 52.360 52.037 -0.245 0.000 0.661 149 A CB -0.129 18.692 19.000 -0.298 0.000 0.801 149 A HN 0.485 nan 8.150 nan 0.000 0.452 150 Q N 0.284 119.963 119.800 -0.201 0.000 2.296 150 Q HA 0.188 4.527 4.340 -0.001 0.000 0.262 150 Q C -1.684 174.266 176.000 -0.083 0.000 0.981 150 Q CA -1.826 53.894 55.803 -0.139 0.000 0.905 150 Q CB 0.803 29.452 28.738 -0.148 0.000 1.186 150 Q HN 0.300 nan 8.270 nan 0.000 0.399 151 P HA -0.148 nan 4.420 nan 0.000 0.231 151 P C 0.341 177.651 177.300 0.016 0.000 1.158 151 P CA 0.951 64.038 63.100 -0.020 0.000 0.763 151 P CB 0.393 32.083 31.700 -0.016 0.000 0.805 152 A N -0.232 122.589 122.820 0.002 0.000 2.044 152 A HA 0.151 4.471 4.320 -0.001 0.000 0.213 152 A C 1.147 178.757 177.584 0.042 0.000 1.169 152 A CA 0.251 52.296 52.037 0.014 0.000 0.724 152 A CB -0.305 18.657 19.000 -0.062 0.000 0.840 152 A HN 0.061 nan 8.150 nan 0.000 0.463 153 V N 1.097 121.015 119.914 0.006 0.000 2.372 153 V HA 0.433 4.553 4.120 -0.001 0.000 0.261 153 V C 1.652 177.755 176.094 0.016 0.000 1.055 153 V CA 0.462 62.766 62.300 0.007 0.000 0.930 153 V CB 0.201 32.002 31.823 -0.035 0.000 1.031 153 V HN 0.539 nan 8.190 nan 0.000 0.479 154 R N 4.863 125.392 120.500 0.048 0.000 2.223 154 R HA 0.316 4.656 4.340 -0.001 0.000 0.198 154 R C 0.983 177.271 176.300 -0.019 0.000 0.984 154 R CA 1.089 57.193 56.100 0.008 0.000 1.018 154 R CB 0.053 30.349 30.300 -0.007 0.000 0.945 154 R HN 0.863 nan 8.270 nan 0.000 0.479 155 R N -2.660 117.829 120.500 -0.019 0.000 2.690 155 R HA 0.685 5.025 4.340 -0.001 0.000 0.269 155 R C -1.606 174.675 176.300 -0.032 0.000 1.037 155 R CA -0.171 55.901 56.100 -0.048 0.000 0.877 155 R CB 1.029 31.289 30.300 -0.066 0.000 1.255 155 R HN 0.193 nan 8.270 nan 0.000 0.467 156 A N 1.483 124.279 122.820 -0.040 0.000 2.312 156 A HA 0.727 5.046 4.320 -0.001 0.000 0.326 156 A C -0.241 177.437 177.584 0.157 0.000 1.172 156 A CA -0.435 51.645 52.037 0.072 0.000 0.821 156 A CB 1.458 20.533 19.000 0.125 0.000 1.166 156 A HN 0.981 nan 8.150 nan 0.000 0.493 157 V N 0.473 120.482 119.914 0.159 0.000 2.789 157 V HA 0.920 5.039 4.120 -0.001 0.000 0.311 157 V C -0.766 175.357 176.094 0.050 0.000 1.073 157 V CA -0.730 61.641 62.300 0.118 0.000 0.921 157 V CB 0.836 32.599 31.823 -0.100 0.000 1.009 157 V HN 1.630 nan 8.190 nan 0.000 0.426 158 L N 1.549 122.746 121.223 -0.044 0.000 2.801 158 L HA 0.897 5.236 4.340 -0.001 0.000 0.264 158 L C -0.751 175.972 176.870 -0.246 0.000 1.086 158 L CA -1.009 53.700 54.840 -0.218 0.000 0.920 158 L CB 2.081 43.845 42.059 -0.492 0.000 1.529 158 L HN 1.107 nan 8.230 nan 0.000 0.399 159 M N 0.790 120.212 119.600 -0.298 0.000 2.518 159 M HA 0.930 5.409 4.480 -0.001 0.000 0.300 159 M C -0.955 175.219 176.300 -0.210 0.000 1.175 159 M CA -0.373 54.788 55.300 -0.232 0.000 0.890 159 M CB 2.138 34.551 32.600 -0.312 0.000 1.710 159 M HN 1.103 nan 8.290 nan 0.000 0.453 160 C N -0.792 118.529 119.300 0.035 0.000 3.332 160 C HA 0.712 5.171 4.460 -0.001 0.000 0.329 160 C C -0.649 174.551 174.990 0.350 0.000 1.434 160 C CA -0.811 58.328 59.018 0.203 0.000 1.314 160 C CB 1.835 29.693 27.740 0.195 0.000 1.664 160 C HN 1.036 nan 8.230 nan 0.000 0.457 161 E N 0.807 121.177 120.200 0.283 0.000 2.280 161 E HA 0.179 4.529 4.350 -0.001 0.000 0.264 161 E C 0.201 176.864 176.600 0.104 0.000 1.064 161 E CA -0.495 55.986 56.400 0.134 0.000 0.900 161 E CB 0.849 30.585 29.700 0.059 0.000 1.123 161 E HN 0.593 nan 8.360 nan 0.000 0.418 162 D N 1.476 121.907 120.400 0.052 0.000 2.157 162 D HA -0.266 4.374 4.640 -0.001 0.000 0.191 162 D C 1.714 178.052 176.300 0.063 0.000 1.004 162 D CA 1.926 55.958 54.000 0.052 0.000 0.854 162 D CB -0.298 40.515 40.800 0.022 0.000 0.936 162 D HN 0.548 nan 8.370 nan 0.000 0.446 163 A N 0.377 123.225 122.820 0.046 0.000 2.024 163 A HA -0.117 4.202 4.320 -0.001 0.000 0.220 163 A C 2.336 179.952 177.584 0.054 0.000 1.164 163 A CA 0.914 52.973 52.037 0.036 0.000 0.643 163 A CB -0.491 18.513 19.000 0.008 0.000 0.806 163 A HN 0.257 nan 8.150 nan 0.000 0.451 164 L N -1.006 120.275 121.223 0.096 0.000 2.554 164 L HA 0.000 4.340 4.340 -0.001 0.000 0.225 164 L C 2.148 179.170 176.870 0.254 0.000 1.104 164 L CA 0.010 54.933 54.840 0.138 0.000 0.866 164 L CB -0.122 42.045 42.059 0.181 0.000 1.047 164 L HN 0.186 nan 8.230 nan 0.000 0.468 165 V N 1.526 121.574 119.914 0.222 0.000 2.250 165 V HA -0.215 3.904 4.120 -0.001 0.000 0.250 165 V C -0.031 176.187 176.094 0.207 0.000 1.060 165 V CA 2.379 64.815 62.300 0.226 0.000 1.030 165 V CB -1.739 30.176 31.823 0.154 0.000 0.643 165 V HN 0.382 nan 8.190 nan 0.000 0.445 166 P HA -0.209 nan 4.420 nan 0.000 0.219 166 P C 1.706 179.081 177.300 0.124 0.000 1.146 166 P CA 1.631 64.805 63.100 0.124 0.000 0.808 166 P CB -0.148 31.610 31.700 0.096 0.000 0.779 167 F N 0.318 120.250 119.950 -0.029 0.000 2.128 167 F HA -0.151 4.375 4.527 -0.001 0.000 0.295 167 F C 2.155 177.934 175.800 -0.035 0.000 1.100 167 F CA 1.342 59.277 58.000 -0.108 0.000 1.260 167 F CB -1.027 37.819 39.000 -0.256 0.000 1.009 167 F HN -0.271 nan 8.300 nan 0.000 0.476 168 Y N 0.858 121.229 120.300 0.118 0.000 2.421 168 Y HA -0.131 4.419 4.550 -0.001 0.000 0.292 168 Y C 2.475 178.496 175.900 0.201 0.000 1.136 168 Y CA 1.273 59.420 58.100 0.078 0.000 1.255 168 Y CB -0.994 37.389 38.460 -0.130 0.000 0.991 168 Y HN 0.255 nan 8.280 nan 0.000 0.552 169 Q N -0.304 119.618 119.800 0.204 0.000 2.224 169 Q HA -0.148 4.191 4.340 -0.001 0.000 0.203 169 Q C 2.067 178.055 176.000 -0.020 0.000 0.970 169 Q CA 0.779 56.653 55.803 0.118 0.000 0.865 169 Q CB -0.084 28.719 28.738 0.110 0.000 0.922 169 Q HN 0.474 nan 8.270 nan 0.000 0.445 170 R N -0.375 120.000 120.500 -0.209 0.000 2.193 170 R HA -0.098 4.241 4.340 -0.001 0.000 0.229 170 R C 0.925 176.875 176.300 -0.584 0.000 1.110 170 R CA 0.898 56.721 56.100 -0.461 0.000 0.988 170 R CB 0.032 29.838 30.300 -0.822 0.000 0.871 170 R HN 0.257 nan 8.270 nan 0.000 0.458 171 F N -1.112 118.692 119.950 -0.243 0.000 2.664 171 F HA 0.310 4.837 4.527 -0.001 0.000 0.303 171 F C 1.482 177.233 175.800 -0.082 0.000 1.092 171 F CA 0.347 58.133 58.000 -0.356 0.000 1.305 171 F CB 0.961 39.639 39.000 -0.537 0.000 1.054 171 F HN 0.127 nan 8.300 nan 0.000 0.565 172 G N -0.370 108.452 108.800 0.037 0.000 2.201 172 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.212 172 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.212 172 G C 0.228 174.939 174.900 -0.315 0.000 0.994 172 G CA -0.749 44.270 45.100 -0.135 0.000 0.644 172 G HN 0.131 nan 8.290 nan 0.000 0.508 173 F N 2.007 121.905 119.950 -0.087 0.000 2.496 173 F HA 0.593 5.120 4.527 -0.001 0.000 0.344 173 F C 1.092 176.779 175.800 -0.189 0.000 1.155 173 F CA 0.299 58.261 58.000 -0.062 0.000 1.302 173 F CB 0.595 39.640 39.000 0.074 0.000 1.159 173 F HN 0.056 nan 8.300 nan 0.000 0.595 174 H N 1.662 120.907 119.070 0.292 0.000 2.759 174 H HA 0.255 4.810 4.556 -0.001 0.000 0.354 174 H C -2.477 172.924 175.328 0.122 0.000 1.074 174 H CA -2.258 53.889 56.048 0.166 0.000 1.226 174 H CB 2.012 31.836 29.762 0.104 0.000 1.648 174 H HN 0.237 nan 8.280 nan 0.000 0.529 175 P HA 0.080 nan 4.420 nan 0.000 0.270 175 P C 0.248 177.555 177.300 0.012 0.000 1.242 175 P CA -0.035 63.123 63.100 0.096 0.000 0.768 175 P CB 0.783 32.539 31.700 0.093 0.000 0.820 176 A N 3.619 126.373 122.820 -0.109 0.000 2.123 176 A HA 0.462 4.781 4.320 -0.001 0.000 0.214 176 A C 1.067 178.586 177.584 -0.109 0.000 1.152 176 A CA 1.106 53.015 52.037 -0.213 0.000 0.728 176 A CB -0.674 17.942 19.000 -0.639 0.000 0.814 176 A HN 0.748 nan 8.150 nan 0.000 0.464 177 G N -1.593 107.171 108.800 -0.060 0.000 2.361 177 G HA2 0.285 4.244 3.960 -0.001 0.000 0.331 177 G HA3 0.285 4.244 3.960 -0.001 0.000 0.331 177 G C -3.409 171.490 174.900 -0.002 0.000 1.324 177 G CA -0.370 44.717 45.100 -0.021 0.000 0.984 177 G HN 0.109 nan 8.290 nan 0.000 0.586 178 P HA 0.503 nan 4.420 nan 0.000 0.274 178 P C 0.294 177.620 177.300 0.044 0.000 1.256 178 P CA 0.107 63.229 63.100 0.036 0.000 0.795 178 P CB 1.075 32.792 31.700 0.030 0.000 1.038 179 C N -2.337 117.006 119.300 0.072 0.000 2.707 179 C HA 0.778 5.237 4.460 -0.001 0.000 0.313 179 C C 1.730 176.772 174.990 0.086 0.000 1.209 179 C CA -0.228 58.832 59.018 0.069 0.000 1.635 179 C CB 0.772 28.542 27.740 0.050 0.000 2.206 179 C HN 0.662 nan 8.230 nan 0.000 0.485 180 A N 1.499 124.360 122.820 0.068 0.000 2.178 180 A HA 0.097 4.416 4.320 -0.001 0.000 0.218 180 A C 0.896 178.530 177.584 0.084 0.000 1.157 180 A CA 0.773 52.850 52.037 0.068 0.000 0.689 180 A CB -0.651 18.384 19.000 0.059 0.000 0.787 180 A HN 0.855 nan 8.150 nan 0.000 0.465 181 I N 1.634 122.262 120.570 0.096 0.000 2.505 181 I HA 0.126 4.295 4.170 -0.001 0.000 0.287 181 I C -0.390 175.887 176.117 0.267 0.000 1.104 181 I CA -0.110 61.261 61.300 0.117 0.000 1.387 181 I CB 0.930 38.943 38.000 0.022 0.000 1.404 181 I HN 0.123 nan 8.210 nan 0.000 0.528 182 V N 5.359 125.396 119.914 0.206 0.000 2.357 182 V HA 0.352 4.471 4.120 -0.001 0.000 0.281 182 V C -0.325 175.890 176.094 0.201 0.000 1.015 182 V CA -0.777 61.649 62.300 0.210 0.000 0.827 182 V CB 1.382 33.256 31.823 0.085 0.000 1.018 182 V HN 0.444 nan 8.190 nan 0.000 0.432 183 V N 7.714 127.827 119.914 0.332 0.000 2.372 183 V HA 0.680 4.800 4.120 -0.001 0.000 0.261 183 V C 1.437 177.609 176.094 0.130 0.000 1.055 183 V CA 1.578 64.007 62.300 0.215 0.000 0.930 183 V CB 0.200 32.170 31.823 0.245 0.000 1.031 183 V HN 1.801 nan 8.190 nan 0.000 0.479 184 G N 5.902 114.748 108.800 0.076 0.000 3.729 184 G HA2 -0.407 3.553 3.960 -0.001 0.000 0.327 184 G HA3 -0.407 3.553 3.960 -0.001 0.000 0.327 184 G C 1.116 176.028 174.900 0.020 0.000 1.293 184 G CA 1.400 46.526 45.100 0.042 0.000 1.011 184 G HN 1.713 nan 8.290 nan 0.000 0.673 185 S N -0.175 115.525 115.700 0.000 0.000 2.619 185 S HA 0.509 4.979 4.470 -0.001 0.000 0.238 185 S C 1.046 175.587 174.600 -0.098 0.000 1.068 185 S CA 0.402 58.581 58.200 -0.035 0.000 0.926 185 S CB 0.173 63.353 63.200 -0.032 0.000 0.864 185 S HN 0.737 nan 8.310 nan 0.000 0.493 186 L N 3.754 124.891 121.223 -0.143 0.000 2.490 186 L HA 0.292 4.631 4.340 -0.001 0.000 0.274 186 L C 0.646 177.122 176.870 -0.657 0.000 1.201 186 L CA 0.017 54.630 54.840 -0.379 0.000 0.869 186 L CB 0.142 41.961 42.059 -0.401 0.000 1.123 186 L HN 0.330 nan 8.230 nan 0.000 0.484 187 T N -0.737 113.410 114.554 -0.679 0.000 2.925 187 T HA 0.726 5.076 4.350 -0.001 0.000 0.285 187 T C -0.537 173.668 174.700 -0.825 0.000 1.021 187 T CA -0.628 61.139 62.100 -0.554 0.000 1.042 187 T CB 1.418 70.146 68.868 -0.233 0.000 1.037 187 T HN 0.218 nan 8.240 nan 0.000 0.481 188 F N -0.391 119.557 119.950 -0.003 0.000 2.640 188 F HA 0.677 5.204 4.527 0.001 0.000 0.324 188 F C 0.339 176.135 175.800 -0.008 0.000 1.077 188 F CA -1.035 56.961 58.000 -0.006 0.000 0.965 188 F CB 2.246 41.237 39.000 -0.016 0.000 1.351 188 F HN 0.577 nan 8.300 nan 0.000 0.487 189 T N -0.026 114.655 114.554 0.212 0.000 2.824 189 T HA 0.292 4.641 4.350 -0.001 0.000 0.282 189 T C -0.977 173.765 174.700 0.069 0.000 0.993 189 T CA -0.754 61.409 62.100 0.104 0.000 0.967 189 T CB 1.598 70.516 68.868 0.083 0.000 0.960 189 T HN 0.547 nan 8.240 nan 0.000 0.441 190 E N 3.630 123.845 120.200 0.026 0.000 2.152 190 E HA 0.248 4.597 4.350 -0.001 0.000 0.285 190 E C -0.407 176.183 176.600 -0.016 0.000 1.043 190 E CA -0.596 55.800 56.400 -0.006 0.000 0.839 190 E CB 0.389 30.086 29.700 -0.006 0.000 1.069 190 E HN 0.338 nan 8.360 nan 0.000 0.399 191 M N 4.041 123.659 119.600 0.031 0.000 2.238 191 M HA 0.291 4.771 4.480 -0.001 0.000 0.350 191 M C -0.655 175.954 176.300 0.515 0.000 1.138 191 M CA -0.251 55.140 55.300 0.151 0.000 1.040 191 M CB 1.158 33.701 32.600 -0.095 0.000 1.639 191 M HN 0.576 nan 8.290 nan 0.000 0.451 192 H N 0.599 119.872 119.070 0.339 0.000 2.495 192 H HA 0.502 5.057 4.556 -0.000 0.000 0.348 192 H C -0.913 174.480 175.328 0.108 0.000 1.113 192 H CA -0.764 55.433 56.048 0.249 0.000 1.195 192 H CB 2.698 32.547 29.762 0.144 0.000 1.521 192 H HN 0.758 nan 8.280 nan 0.000 0.509 193 C N 3.260 122.512 119.300 -0.081 0.000 2.383 193 C HA 0.297 4.756 4.460 -0.001 0.000 0.330 193 C C -0.098 174.768 174.990 -0.206 0.000 1.168 193 C CA -0.482 58.284 59.018 -0.419 0.000 1.374 193 C CB -0.353 26.620 27.740 -1.278 0.000 2.014 193 C HN 0.831 nan 8.230 nan 0.000 0.439 194 S N 6.098 121.740 115.700 -0.097 0.000 2.481 194 S HA 0.277 4.747 4.470 -0.001 0.000 0.282 194 S C -0.102 174.458 174.600 -0.067 0.000 1.243 194 S CA -0.038 58.129 58.200 -0.054 0.000 1.078 194 S CB 0.050 63.243 63.200 -0.012 0.000 0.916 194 S HN 0.685 nan 8.310 nan 0.000 0.495 195 L N 4.897 126.085 121.223 -0.057 0.000 2.283 195 L HA 0.480 4.819 4.340 -0.001 0.000 0.287 195 L C 1.257 178.110 176.870 -0.028 0.000 1.073 195 L CA -0.201 54.615 54.840 -0.040 0.000 0.822 195 L CB 0.415 42.449 42.059 -0.042 0.000 1.186 195 L HN 0.646 nan 8.230 nan 0.000 0.436 196 R N 1.905 122.395 120.500 -0.018 0.000 3.262 196 R HA 0.210 4.549 4.340 -0.001 0.000 0.076 196 R C 0.427 176.728 176.300 0.003 0.000 0.789 196 R CA 0.762 56.851 56.100 -0.018 0.000 2.301 196 R CB 0.022 30.301 30.300 -0.035 0.000 1.525 196 R HN 0.781 nan 8.270 nan 0.000 0.473 197 G N 0.805 109.604 108.800 -0.002 0.000 2.693 197 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.226 197 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.226 197 G C -0.495 174.387 174.900 -0.029 0.000 1.354 197 G CA 0.367 45.503 45.100 0.060 0.000 0.873 197 G HN 0.488 nan 8.290 nan 0.000 0.562 198 H N 0.566 119.637 119.070 0.002 0.000 2.567 198 H HA 0.540 5.096 4.556 -0.001 0.000 0.294 198 H C 2.108 177.432 175.328 -0.006 0.000 1.050 198 H CA 1.225 57.270 56.048 -0.006 0.000 1.168 198 H CB -0.208 29.543 29.762 -0.018 0.000 1.422 198 H HN 0.826 nan 8.280 nan 0.000 0.562 199 A N 0.951 123.827 122.820 0.094 0.000 1.969 199 A HA 0.080 4.400 4.320 -0.001 0.000 0.218 199 A C 1.922 179.524 177.584 0.030 0.000 1.169 199 A CA 0.855 52.924 52.037 0.054 0.000 0.635 199 A CB -0.496 18.527 19.000 0.038 0.000 0.810 199 A HN 0.435 nan 8.150 nan 0.000 0.445 200 A N -0.025 122.804 122.820 0.015 0.000 3.046 200 A HA 0.511 4.831 4.320 -0.001 0.000 0.259 200 A C 0.758 178.347 177.584 0.008 0.000 1.843 200 A CA 0.439 52.477 52.037 0.002 0.000 1.451 200 A CB -1.944 17.047 19.000 -0.015 0.000 1.025 200 A HN 1.200 nan 8.150 nan 0.000 0.625 201 L N 0.000 121.233 121.223 0.017 0.000 2.949 201 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 201 L CA 0.000 54.851 54.840 0.019 0.000 0.813 201 L CB 0.000 42.069 42.059 0.017 0.000 0.961 201 L HN 0.000 nan 8.230 nan 0.000 0.502