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 3frf_1_X DATA FIRST_RESID 1 DATA SEQUENCE TLSILVAHDL QRVIGFENQL PWHLPNDLKH VKKLSTGHTL VMGRKTFESI DATA SEQUENCE GKPLPNRRNV VLTSDTSFNV EGVDVIHSIE DIYQLPGHVF IFGGQTLFEE DATA SEQUENCE MIDKVDDMYI TVIEGKFRGD TFFPPYTFED WEVASSVEGK LDEKNTIPHT DATA SEQUENCE FLHLIRKK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.768 174.700 0.113 0.000 1.109 1 T CA 0.000 62.111 62.100 0.019 0.000 1.349 1 T CB 0.000 68.769 68.868 -0.165 0.000 0.612 2 L N 3.292 124.580 121.223 0.107 0.000 2.372 2 L HA 0.816 5.155 4.340 -0.001 0.000 0.273 2 L C -0.829 176.107 176.870 0.109 0.000 0.989 2 L CA 0.020 54.918 54.840 0.097 0.000 0.841 2 L CB 1.492 43.636 42.059 0.142 0.000 1.225 2 L HN 0.701 nan 8.230 nan 0.000 0.414 3 S N 4.926 120.638 115.700 0.020 0.000 2.536 3 S HA 0.661 5.131 4.470 -0.001 0.000 0.298 3 S C -0.237 174.476 174.600 0.188 0.000 1.083 3 S CA -0.643 57.627 58.200 0.115 0.000 0.995 3 S CB 1.812 65.084 63.200 0.120 0.000 1.058 3 S HN 0.508 nan 8.310 nan 0.000 0.488 4 I N 2.099 122.813 120.570 0.240 0.000 2.519 4 I HA 0.316 4.485 4.170 -0.001 0.000 0.287 4 I C -0.889 175.425 176.117 0.328 0.000 1.047 4 I CA -0.479 60.995 61.300 0.290 0.000 1.381 4 I CB 1.018 39.114 38.000 0.160 0.000 1.417 4 I HN 0.364 nan 8.210 nan 0.000 0.540 5 L N 8.236 129.689 121.223 0.383 0.000 2.404 5 L HA 0.717 5.057 4.340 -0.001 0.000 0.272 5 L C -1.182 175.791 176.870 0.172 0.000 0.980 5 L CA -0.351 54.670 54.840 0.303 0.000 0.836 5 L CB 1.559 43.835 42.059 0.362 0.000 1.238 5 L HN 0.384 nan 8.230 nan 0.000 0.408 6 V N 4.008 123.909 119.914 -0.021 0.000 3.077 6 V HA 0.910 5.029 4.120 -0.001 0.000 0.299 6 V C -1.383 174.627 176.094 -0.141 0.000 1.276 6 V CA 0.087 62.289 62.300 -0.162 0.000 0.993 6 V CB 2.290 33.673 31.823 -0.733 0.000 1.076 6 V HN 1.042 nan 8.190 nan 0.000 0.434 7 A N 4.035 126.840 122.820 -0.025 0.000 2.304 7 A HA 0.929 5.248 4.320 -0.001 0.000 0.314 7 A C -0.942 176.683 177.584 0.068 0.000 1.187 7 A CA -0.182 51.828 52.037 -0.046 0.000 0.810 7 A CB 0.598 19.651 19.000 0.088 0.000 1.183 7 A HN 1.748 nan 8.150 nan 0.000 0.487 8 H N 0.407 119.405 119.070 -0.119 0.000 2.821 8 H HA 0.746 5.301 4.556 -0.002 0.000 0.373 8 H C -0.569 174.667 175.328 -0.154 0.000 1.165 8 H CA -0.738 55.295 56.048 -0.026 0.000 1.154 8 H CB 1.141 30.884 29.762 -0.032 0.000 1.765 8 H HN 0.510 nan 8.280 nan 0.000 0.549 9 D N 1.531 122.048 120.400 0.194 0.000 2.507 9 D HA 0.032 4.671 4.640 -0.001 0.000 0.280 9 D C 1.114 177.567 176.300 0.255 0.000 1.219 9 D CA -0.779 53.283 54.000 0.103 0.000 1.085 9 D CB 0.487 41.428 40.800 0.235 0.000 1.134 9 D HN 0.593 nan 8.370 nan 0.000 0.583 10 L N -1.389 119.936 121.223 0.169 0.000 2.362 10 L HA -0.100 4.240 4.340 -0.001 0.000 0.219 10 L C 1.752 178.703 176.870 0.134 0.000 1.134 10 L CA 1.130 56.052 54.840 0.136 0.000 0.807 10 L CB -0.357 41.751 42.059 0.083 0.000 0.927 10 L HN 0.361 nan 8.230 nan 0.000 0.447 11 Q N -0.975 118.922 119.800 0.162 0.000 2.159 11 Q HA 0.207 4.546 4.340 -0.001 0.000 0.217 11 Q C 0.112 176.243 176.000 0.219 0.000 0.818 11 Q CA -0.207 55.703 55.803 0.177 0.000 1.008 11 Q CB 0.881 29.751 28.738 0.220 0.000 1.148 11 Q HN 0.164 nan 8.270 nan 0.000 0.491 12 R N -0.796 119.779 120.500 0.124 0.000 3.908 12 R HA -0.126 4.213 4.340 -0.001 0.000 0.381 12 R C -0.591 175.761 176.300 0.086 0.000 1.135 12 R CA 0.183 56.289 56.100 0.010 0.000 0.990 12 R CB -2.038 28.271 30.300 0.014 0.000 1.557 12 R HN 0.044 nan 8.270 nan 0.000 0.535 13 V N 2.349 122.216 119.914 -0.078 0.000 2.617 13 V HA -0.083 4.036 4.120 -0.001 0.000 0.304 13 V C 1.865 178.011 176.094 0.087 0.000 1.040 13 V CA 1.524 63.615 62.300 -0.348 0.000 1.149 13 V CB 0.581 32.284 31.823 -0.200 0.000 0.914 13 V HN 0.363 nan 8.190 nan 0.000 0.487 14 I N 1.776 122.349 120.570 0.006 0.000 4.312 14 I HA 0.615 4.784 4.170 -0.001 0.000 0.324 14 I C 0.823 176.862 176.117 -0.130 0.000 1.298 14 I CA 0.340 61.719 61.300 0.131 0.000 1.231 14 I CB 0.714 38.876 38.000 0.268 0.000 1.152 14 I HN 0.603 nan 8.210 nan 0.000 0.421 15 G N 1.039 109.745 108.800 -0.156 0.000 2.706 15 G HA2 0.588 4.547 3.960 -0.001 0.000 0.297 15 G HA3 0.588 4.547 3.960 -0.001 0.000 0.297 15 G C -2.079 172.809 174.900 -0.020 0.000 1.403 15 G CA -0.427 44.588 45.100 -0.141 0.000 0.954 15 G HN 0.126 nan 8.290 nan 0.000 0.500 16 F N 0.938 120.762 119.950 -0.211 0.000 2.585 16 F HA 0.452 4.978 4.527 -0.001 0.000 0.319 16 F C 0.502 176.246 175.800 -0.093 0.000 1.165 16 F CA -0.553 57.376 58.000 -0.119 0.000 0.949 16 F CB 1.690 40.628 39.000 -0.103 0.000 1.218 16 F HN 0.735 nan 8.300 nan 0.000 0.453 17 E N 4.982 124.824 120.200 -0.597 0.000 2.228 17 E HA -0.341 4.008 4.350 -0.001 0.000 0.213 17 E C -0.107 176.336 176.600 -0.262 0.000 1.282 17 E CA 0.816 56.911 56.400 -0.508 0.000 0.707 17 E CB -1.030 28.233 29.700 -0.730 0.000 1.150 17 E HN 0.794 nan 8.360 nan 0.000 0.362 18 N N -0.909 117.688 118.700 -0.172 0.000 2.800 18 N HA -0.197 4.542 4.740 -0.001 0.000 0.250 18 N C -0.345 175.090 175.510 -0.125 0.000 1.078 18 N CA 1.819 54.798 53.050 -0.119 0.000 0.804 18 N CB -0.674 37.754 38.487 -0.099 0.000 1.135 18 N HN 0.579 nan 8.380 nan 0.000 0.565 19 Q N -0.347 119.365 119.800 -0.148 0.000 2.445 19 Q HA 0.599 4.938 4.340 -0.001 0.000 0.281 19 Q C 0.056 175.908 176.000 -0.246 0.000 1.101 19 Q CA -0.936 54.769 55.803 -0.162 0.000 0.833 19 Q CB 1.547 30.204 28.738 -0.135 0.000 1.416 19 Q HN 0.130 nan 8.270 nan 0.000 0.451 20 L N 2.289 123.307 121.223 -0.340 0.000 2.455 20 L HA 0.105 4.444 4.340 -0.001 0.000 0.272 20 L C -1.613 174.840 176.870 -0.696 0.000 1.174 20 L CA -1.125 53.306 54.840 -0.681 0.000 0.869 20 L CB 0.138 41.782 42.059 -0.691 0.000 1.130 20 L HN 0.470 nan 8.230 nan 0.000 0.474 21 P HA -0.017 nan 4.420 nan 0.000 0.241 21 P C -1.034 176.022 177.300 -0.407 0.000 1.191 21 P CA 0.390 63.173 63.100 -0.527 0.000 0.771 21 P CB 0.066 31.492 31.700 -0.457 0.000 0.929 22 W N -1.393 119.719 121.300 -0.314 0.000 2.781 22 W HA 0.601 5.261 4.660 -0.001 0.000 0.345 22 W C -0.718 175.770 176.519 -0.052 0.000 1.085 22 W CA -1.393 55.802 57.345 -0.250 0.000 1.198 22 W CB -0.095 29.048 29.460 -0.530 0.000 1.423 22 W HN -0.174 nan 8.180 nan 0.000 0.532 23 H N 2.553 121.736 119.070 0.188 0.000 2.597 23 H HA 0.583 5.139 4.556 -0.001 0.000 0.303 23 H C -1.450 173.952 175.328 0.124 0.000 1.057 23 H CA -0.767 55.354 56.048 0.122 0.000 1.261 23 H CB 0.995 30.805 29.762 0.080 0.000 1.397 23 H HN 0.527 nan 8.280 nan 0.000 0.461 24 L N 8.795 129.865 121.223 -0.254 0.000 2.492 24 L HA 0.329 4.668 4.340 -0.001 0.000 0.259 24 L C -2.247 174.468 176.870 -0.259 0.000 1.229 24 L CA -1.588 53.092 54.840 -0.267 0.000 0.903 24 L CB 1.675 43.595 42.059 -0.232 0.000 1.114 24 L HN 0.537 nan 8.230 nan 0.000 0.494 25 P HA -0.109 nan 4.420 nan 0.000 0.216 25 P C 0.898 178.165 177.300 -0.054 0.000 1.153 25 P CA 1.299 64.303 63.100 -0.159 0.000 0.858 25 P CB 0.311 31.939 31.700 -0.120 0.000 0.789 26 N N -0.648 118.028 118.700 -0.041 0.000 2.149 26 N HA -0.171 4.569 4.740 -0.001 0.000 0.188 26 N C 1.501 177.103 175.510 0.153 0.000 1.019 26 N CA 1.476 54.576 53.050 0.083 0.000 0.857 26 N CB -1.057 37.540 38.487 0.183 0.000 0.997 26 N HN 0.248 nan 8.380 nan 0.000 0.426 27 D N 0.167 120.599 120.400 0.053 0.000 2.117 27 D HA -0.022 4.617 4.640 -0.001 0.000 0.198 27 D C 1.868 178.262 176.300 0.157 0.000 0.982 27 D CA 0.701 54.797 54.000 0.161 0.000 0.828 27 D CB -0.020 40.794 40.800 0.023 0.000 0.967 27 D HN 0.161 nan 8.370 nan 0.000 0.464 28 L N -0.075 121.192 121.223 0.074 0.000 2.141 28 L HA -0.086 4.253 4.340 -0.001 0.000 0.209 28 L C 2.511 179.405 176.870 0.040 0.000 1.094 28 L CA 0.990 55.865 54.840 0.059 0.000 0.763 28 L CB -0.472 41.606 42.059 0.032 0.000 0.908 28 L HN 0.069 nan 8.230 nan 0.000 0.437 29 K N -0.360 120.063 120.400 0.039 0.000 2.026 29 K HA -0.257 4.063 4.320 -0.001 0.000 0.208 29 K C 2.295 178.888 176.600 -0.010 0.000 1.048 29 K CA 1.364 57.659 56.287 0.013 0.000 0.929 29 K CB -0.308 32.206 32.500 0.023 0.000 0.713 29 K HN 0.303 nan 8.250 nan 0.000 0.439 30 H N 0.039 119.044 119.070 -0.109 0.000 2.321 30 H HA -0.156 4.399 4.556 -0.001 0.000 0.295 30 H C 1.875 177.090 175.328 -0.188 0.000 1.102 30 H CA 2.121 58.029 56.048 -0.232 0.000 1.266 30 H CB 0.076 29.658 29.762 -0.300 0.000 1.363 30 H HN 0.123 nan 8.280 nan 0.000 0.492 31 V N 1.290 121.133 119.914 -0.118 0.000 2.295 31 V HA -0.254 3.865 4.120 -0.001 0.000 0.246 31 V C 2.712 178.669 176.094 -0.228 0.000 1.049 31 V CA 2.237 64.436 62.300 -0.167 0.000 1.024 31 V CB -0.580 31.266 31.823 0.038 0.000 0.648 31 V HN 0.397 nan 8.190 nan 0.000 0.447 32 K N 0.254 120.570 120.400 -0.141 0.000 2.057 32 K HA -0.250 4.069 4.320 -0.001 0.000 0.207 32 K C 2.340 178.831 176.600 -0.180 0.000 1.049 32 K CA 1.858 58.062 56.287 -0.138 0.000 0.931 32 K CB -0.195 32.258 32.500 -0.078 0.000 0.714 32 K HN 0.343 nan 8.250 nan 0.000 0.440 33 K N 0.719 121.003 120.400 -0.194 0.000 2.057 33 K HA -0.122 4.197 4.320 -0.001 0.000 0.207 33 K C 2.243 178.696 176.600 -0.246 0.000 1.049 33 K CA 1.240 57.415 56.287 -0.187 0.000 0.931 33 K CB -0.080 32.314 32.500 -0.175 0.000 0.714 33 K HN 0.183 nan 8.250 nan 0.000 0.440 34 L N 0.511 121.482 121.223 -0.420 0.000 2.017 34 L HA -0.184 4.155 4.340 -0.001 0.000 0.208 34 L C 2.473 179.007 176.870 -0.560 0.000 1.073 34 L CA 1.847 56.355 54.840 -0.554 0.000 0.745 34 L CB -0.283 41.257 42.059 -0.864 0.000 0.894 34 L HN 0.330 nan 8.230 nan 0.000 0.432 35 S N -3.250 112.081 115.700 -0.616 0.000 2.497 35 S HA 0.038 4.507 4.470 -0.001 0.000 0.218 35 S C 0.967 175.438 174.600 -0.216 0.000 1.023 35 S CA -0.289 57.489 58.200 -0.703 0.000 0.913 35 S CB -0.324 62.420 63.200 -0.759 0.000 0.800 35 S HN 0.201 nan 8.310 nan 0.000 0.505 36 T N 2.759 117.208 114.554 -0.175 0.000 2.866 36 T HA 0.428 4.777 4.350 -0.001 0.000 0.293 36 T C 1.329 175.930 174.700 -0.165 0.000 1.005 36 T CA 1.154 63.173 62.100 -0.134 0.000 1.162 36 T CB 0.163 68.960 68.868 -0.118 0.000 0.968 36 T HN 1.009 nan 8.240 nan 0.000 0.530 37 G N 2.523 111.186 108.800 -0.229 0.000 2.175 37 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.244 37 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.244 37 G C 0.173 174.730 174.900 -0.572 0.000 0.982 37 G CA 0.127 44.985 45.100 -0.402 0.000 0.641 37 G HN 0.798 nan 8.290 nan 0.000 0.527 38 H N -0.661 118.410 119.070 0.001 0.000 3.971 38 H HA 0.665 5.221 4.556 -0.001 0.000 0.370 38 H C -0.505 174.842 175.328 0.031 0.000 1.647 38 H CA 0.300 56.390 56.048 0.070 0.000 1.211 38 H CB 0.672 30.562 29.762 0.214 0.000 1.343 38 H HN 0.120 nan 8.280 nan 0.000 0.748 39 T N 2.224 116.925 114.554 0.244 0.000 2.824 39 T HA 0.446 4.795 4.350 -0.001 0.000 0.282 39 T C 0.103 174.864 174.700 0.101 0.000 0.993 39 T CA -0.676 61.486 62.100 0.104 0.000 0.967 39 T CB 0.963 69.877 68.868 0.077 0.000 0.960 39 T HN 0.148 nan 8.240 nan 0.000 0.441 40 L N 2.832 124.028 121.223 -0.045 0.000 2.325 40 L HA 0.729 5.068 4.340 -0.001 0.000 0.279 40 L C -0.475 176.374 176.870 -0.034 0.000 1.054 40 L CA -1.039 53.737 54.840 -0.107 0.000 0.804 40 L CB 1.370 43.141 42.059 -0.481 0.000 1.200 40 L HN 0.291 nan 8.230 nan 0.000 0.436 41 V N 4.341 124.287 119.914 0.053 0.000 2.487 41 V HA 0.578 4.697 4.120 -0.001 0.000 0.298 41 V C -0.103 176.049 176.094 0.096 0.000 1.028 41 V CA -0.460 61.859 62.300 0.033 0.000 0.860 41 V CB 1.786 33.612 31.823 0.004 0.000 0.991 41 V HN 0.841 nan 8.190 nan 0.000 0.427 42 M N 3.536 123.167 119.600 0.052 0.000 2.569 42 M HA 0.888 5.367 4.480 -0.001 0.000 0.279 42 M C -0.149 176.141 176.300 -0.016 0.000 1.253 42 M CA -0.513 54.835 55.300 0.081 0.000 0.867 42 M CB 2.242 34.997 32.600 0.259 0.000 1.727 42 M HN 0.604 nan 8.290 nan 0.000 0.467 43 G N 0.761 109.538 108.800 -0.038 0.000 2.528 43 G HA2 0.321 4.281 3.960 -0.001 0.000 0.289 43 G HA3 0.321 4.281 3.960 -0.001 0.000 0.289 43 G C 0.315 175.207 174.900 -0.014 0.000 1.192 43 G CA -0.628 44.436 45.100 -0.060 0.000 0.921 43 G HN 0.921 nan 8.290 nan 0.000 0.512 44 R N 0.235 120.712 120.500 -0.038 0.000 2.094 44 R HA -0.120 4.220 4.340 -0.001 0.000 0.239 44 R C 2.317 178.695 176.300 0.129 0.000 1.137 44 R CA 1.868 57.981 56.100 0.022 0.000 0.943 44 R CB -0.429 29.876 30.300 0.009 0.000 0.850 44 R HN 0.651 nan 8.270 nan 0.000 0.433 45 K N -0.768 119.672 120.400 0.067 0.000 2.097 45 K HA -0.074 4.245 4.320 -0.001 0.000 0.206 45 K C 2.136 178.769 176.600 0.056 0.000 1.049 45 K CA 1.831 58.152 56.287 0.056 0.000 0.933 45 K CB -0.230 32.279 32.500 0.015 0.000 0.717 45 K HN 0.198 nan 8.250 nan 0.000 0.442 46 T N 1.421 116.007 114.554 0.053 0.000 2.746 46 T HA -0.153 4.196 4.350 -0.001 0.000 0.267 46 T C 1.462 176.235 174.700 0.122 0.000 1.039 46 T CA 1.210 63.340 62.100 0.050 0.000 1.142 46 T CB -0.331 68.557 68.868 0.034 0.000 0.866 46 T HN 0.236 nan 8.240 nan 0.000 0.444 47 F N 2.337 122.321 119.950 0.057 0.000 2.102 47 F HA -0.140 4.386 4.527 -0.001 0.000 0.298 47 F C 2.339 178.188 175.800 0.082 0.000 1.105 47 F CA 1.287 59.340 58.000 0.090 0.000 1.239 47 F CB -0.095 38.971 39.000 0.111 0.000 0.991 47 F HN -0.017 nan 8.300 nan 0.000 0.474 48 E N -0.060 120.186 120.200 0.078 0.000 2.219 48 E HA -0.208 4.141 4.350 -0.001 0.000 0.198 48 E C 2.356 178.885 176.600 -0.119 0.000 0.998 48 E CA 1.171 57.548 56.400 -0.039 0.000 0.818 48 E CB -0.809 28.932 29.700 0.070 0.000 0.741 48 E HN 0.392 nan 8.360 nan 0.000 0.477 49 S N 0.249 115.899 115.700 -0.084 0.000 2.362 49 S HA -0.048 4.421 4.470 -0.001 0.000 0.221 49 S C 2.038 176.571 174.600 -0.111 0.000 1.032 49 S CA 0.921 59.070 58.200 -0.085 0.000 0.973 49 S CB -0.097 63.066 63.200 -0.061 0.000 0.849 49 S HN 0.425 nan 8.310 nan 0.000 0.465 50 I N -1.967 118.527 120.570 -0.127 0.000 2.500 50 I HA 0.299 4.468 4.170 -0.001 0.000 0.252 50 I C 1.816 177.781 176.117 -0.254 0.000 1.142 50 I CA 1.192 62.416 61.300 -0.126 0.000 1.451 50 I CB -0.552 37.438 38.000 -0.017 0.000 1.093 50 I HN 0.438 nan 8.210 nan 0.000 0.430 51 G N 2.065 110.562 108.800 -0.505 0.000 2.454 51 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.225 51 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.225 51 G C 0.392 174.961 174.900 -0.553 0.000 1.138 51 G CA 0.510 45.312 45.100 -0.496 0.000 0.667 51 G HN 0.774 nan 8.290 nan 0.000 0.512 52 K N 0.836 121.013 120.400 -0.372 0.000 2.433 52 K HA 0.710 5.030 4.320 -0.001 0.000 0.252 52 K C -3.237 173.351 176.600 -0.021 0.000 1.015 52 K CA -2.024 54.164 56.287 -0.165 0.000 0.860 52 K CB 3.020 35.497 32.500 -0.038 0.000 1.359 52 K HN 0.135 nan 8.250 nan 0.000 0.452 53 P HA 0.114 nan 4.420 nan 0.000 0.272 53 P C -0.283 177.051 177.300 0.056 0.000 1.223 53 P CA -0.332 62.891 63.100 0.206 0.000 0.784 53 P CB 0.563 32.378 31.700 0.191 0.000 0.923 54 L N 3.749 124.973 121.223 0.002 0.000 2.360 54 L HA 0.221 4.560 4.340 -0.001 0.000 0.276 54 L C -1.902 174.938 176.870 -0.049 0.000 1.121 54 L CA -1.933 52.880 54.840 -0.045 0.000 0.845 54 L CB -0.039 41.952 42.059 -0.113 0.000 1.143 54 L HN 0.176 nan 8.230 nan 0.000 0.452 55 P HA -0.028 nan 4.420 nan 0.000 0.264 55 P C -0.182 177.083 177.300 -0.059 0.000 1.183 55 P CA 0.452 63.529 63.100 -0.039 0.000 0.763 55 P CB 0.228 31.909 31.700 -0.032 0.000 0.807 56 N N -0.339 118.328 118.700 -0.056 0.000 2.937 56 N HA -0.153 4.586 4.740 -0.001 0.000 0.248 56 N C -0.110 175.347 175.510 -0.088 0.000 1.069 56 N CA 0.157 53.167 53.050 -0.068 0.000 0.822 56 N CB -0.757 37.689 38.487 -0.069 0.000 1.122 56 N HN 0.580 nan 8.380 nan 0.000 0.554 57 R N -0.329 120.120 120.500 -0.084 0.000 2.733 57 R HA 0.386 4.725 4.340 -0.001 0.000 0.272 57 R C -1.350 174.910 176.300 -0.067 0.000 1.029 57 R CA -0.995 55.053 56.100 -0.087 0.000 0.888 57 R CB 1.164 31.396 30.300 -0.113 0.000 1.251 57 R HN 0.108 nan 8.270 nan 0.000 0.464 58 R N 1.883 122.353 120.500 -0.050 0.000 2.248 58 R HA 0.198 4.537 4.340 -0.001 0.000 0.337 58 R C -0.902 175.363 176.300 -0.057 0.000 1.085 58 R CA -0.170 55.906 56.100 -0.040 0.000 0.934 58 R CB 0.315 30.603 30.300 -0.020 0.000 1.034 58 R HN 0.543 nan 8.270 nan 0.000 0.465 59 N N 3.614 122.280 118.700 -0.057 0.000 2.458 59 N HA 0.139 4.879 4.740 -0.001 0.000 0.270 59 N C -1.089 174.380 175.510 -0.067 0.000 1.102 59 N CA -0.173 52.840 53.050 -0.063 0.000 0.967 59 N CB 1.960 40.442 38.487 -0.008 0.000 1.078 59 N HN 0.227 nan 8.380 nan 0.000 0.471 60 V N 2.681 122.545 119.914 -0.083 0.000 2.638 60 V HA 0.350 4.469 4.120 -0.001 0.000 0.306 60 V C -0.093 175.912 176.094 -0.149 0.000 1.052 60 V CA -0.785 61.445 62.300 -0.116 0.000 0.885 60 V CB 2.238 34.002 31.823 -0.098 0.000 0.999 60 V HN 0.276 nan 8.190 nan 0.000 0.424 61 V N 5.368 125.128 119.914 -0.257 0.000 2.448 61 V HA 0.464 4.583 4.120 -0.001 0.000 0.295 61 V C -0.414 175.454 176.094 -0.376 0.000 1.025 61 V CA -0.625 61.469 62.300 -0.344 0.000 0.859 61 V CB 1.788 33.235 31.823 -0.627 0.000 0.988 61 V HN 0.702 nan 8.190 nan 0.000 0.431 62 L N 5.310 126.375 121.223 -0.264 0.000 2.260 62 L HA 0.769 5.108 4.340 -0.001 0.000 0.289 62 L C 0.026 176.763 176.870 -0.222 0.000 1.057 62 L CA 1.078 55.782 54.840 -0.226 0.000 0.811 62 L CB 1.255 43.230 42.059 -0.140 0.000 1.184 62 L HN 0.862 nan 8.230 nan 0.000 0.429 63 T N 1.095 115.527 114.554 -0.203 0.000 2.853 63 T HA 0.327 4.676 4.350 -0.001 0.000 0.311 63 T C 0.615 175.376 174.700 0.101 0.000 1.307 63 T CA 0.061 62.093 62.100 -0.113 0.000 1.019 63 T CB 1.358 70.058 68.868 -0.280 0.000 1.264 63 T HN 0.641 nan 8.240 nan 0.000 0.497 64 S N 1.199 116.933 115.700 0.058 0.000 2.524 64 S HA 0.140 4.609 4.470 -0.001 0.000 0.216 64 S C 0.483 175.067 174.600 -0.027 0.000 0.987 64 S CA 0.168 58.382 58.200 0.024 0.000 0.909 64 S CB -0.141 63.055 63.200 -0.007 0.000 0.781 64 S HN 0.707 nan 8.310 nan 0.000 0.521 65 D N 3.304 123.746 120.400 0.069 0.000 2.383 65 D HA 0.117 4.756 4.640 -0.001 0.000 0.245 65 D C 1.279 177.668 176.300 0.148 0.000 1.263 65 D CA 0.333 54.393 54.000 0.101 0.000 0.936 65 D CB 1.053 41.965 40.800 0.187 0.000 1.053 65 D HN 0.330 nan 8.370 nan 0.000 0.507 66 T N 0.060 114.595 114.554 -0.032 0.000 3.163 66 T HA -0.052 4.297 4.350 -0.001 0.000 0.260 66 T C 1.571 176.324 174.700 0.088 0.000 1.156 66 T CA 0.415 62.493 62.100 -0.038 0.000 1.072 66 T CB -0.042 68.721 68.868 -0.176 0.000 0.937 66 T HN 0.117 nan 8.240 nan 0.000 0.528 67 S N 0.008 115.769 115.700 0.102 0.000 2.527 67 S HA 0.303 4.772 4.470 -0.001 0.000 0.222 67 S C 0.117 174.785 174.600 0.113 0.000 0.985 67 S CA -0.649 57.602 58.200 0.084 0.000 0.921 67 S CB -0.537 62.694 63.200 0.052 0.000 0.772 67 S HN 0.689 nan 8.310 nan 0.000 0.529 68 F N 3.389 123.366 119.950 0.044 0.000 2.502 68 F HA 0.328 4.854 4.527 -0.001 0.000 0.371 68 F C 0.229 176.024 175.800 -0.008 0.000 1.083 68 F CA -0.132 57.877 58.000 0.015 0.000 1.174 68 F CB 0.271 39.281 39.000 0.016 0.000 1.096 68 F HN -0.004 nan 8.300 nan 0.000 0.545 69 N N 5.744 124.318 118.700 -0.211 0.000 2.732 69 N HA 0.233 4.972 4.740 -0.001 0.000 0.247 69 N C -2.020 173.358 175.510 -0.221 0.000 1.305 69 N CA -0.292 52.697 53.050 -0.101 0.000 0.762 69 N CB 0.962 39.428 38.487 -0.035 0.000 1.361 69 N HN 0.257 nan 8.380 nan 0.000 0.545 70 V N 1.460 121.228 119.914 -0.245 0.000 2.513 70 V HA 0.411 4.530 4.120 -0.001 0.000 0.299 70 V C 0.269 176.324 176.094 -0.064 0.000 1.035 70 V CA -0.833 61.334 62.300 -0.222 0.000 0.889 70 V CB 1.717 33.338 31.823 -0.337 0.000 0.988 70 V HN 0.373 nan 8.190 nan 0.000 0.440 71 E N 2.896 123.078 120.200 -0.029 0.000 2.292 71 E HA 0.388 4.737 4.350 -0.001 0.000 0.265 71 E C 1.010 177.623 176.600 0.023 0.000 1.093 71 E CA 1.051 57.449 56.400 -0.003 0.000 0.922 71 E CB 0.507 30.206 29.700 -0.001 0.000 1.001 71 E HN 1.037 nan 8.360 nan 0.000 0.444 72 G N 2.250 111.058 108.800 0.014 0.000 2.148 72 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.203 72 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.203 72 G C -0.145 174.766 174.900 0.018 0.000 0.993 72 G CA 0.019 45.131 45.100 0.020 0.000 0.661 72 G HN 0.392 nan 8.290 nan 0.000 0.518 73 V N 1.139 121.054 119.914 0.002 0.000 2.531 73 V HA 0.510 4.629 4.120 -0.001 0.000 0.301 73 V C -0.549 175.527 176.094 -0.029 0.000 1.034 73 V CA -1.043 61.241 62.300 -0.027 0.000 0.865 73 V CB 1.848 33.627 31.823 -0.074 0.000 0.995 73 V HN 0.227 nan 8.190 nan 0.000 0.424 74 D N 2.696 123.062 120.400 -0.056 0.000 2.345 74 D HA 0.443 5.082 4.640 -0.001 0.000 0.247 74 D C -0.342 175.878 176.300 -0.132 0.000 1.108 74 D CA 0.123 54.079 54.000 -0.073 0.000 0.894 74 D CB 1.966 42.723 40.800 -0.071 0.000 1.203 74 D HN 0.284 nan 8.370 nan 0.000 0.430 75 V N 2.882 122.703 119.914 -0.155 0.000 2.555 75 V HA 0.609 4.729 4.120 -0.001 0.000 0.302 75 V C -0.441 175.422 176.094 -0.386 0.000 1.038 75 V CA -0.537 61.580 62.300 -0.305 0.000 0.887 75 V CB 1.199 32.871 31.823 -0.251 0.000 0.991 75 V HN 0.509 nan 8.190 nan 0.000 0.434 76 I N 2.572 122.861 120.570 -0.467 0.000 3.042 76 I HA 0.657 4.827 4.170 -0.001 0.000 0.310 76 I C -0.182 175.647 176.117 -0.481 0.000 1.117 76 I CA -0.639 60.411 61.300 -0.418 0.000 1.003 76 I CB 2.458 40.326 38.000 -0.219 0.000 1.228 76 I HN 0.531 nan 8.210 nan 0.000 0.443 77 H N 0.913 119.933 119.070 -0.083 0.000 3.535 77 H HA 0.292 4.847 4.556 -0.001 0.000 0.260 77 H C 0.186 175.481 175.328 -0.055 0.000 1.173 77 H CA 0.369 56.374 56.048 -0.072 0.000 1.168 77 H CB 0.881 30.614 29.762 -0.048 0.000 1.568 77 H HN 0.760 nan 8.280 nan 0.000 0.602 78 S N -0.167 115.559 115.700 0.044 0.000 2.634 78 S HA 0.317 4.786 4.470 -0.001 0.000 0.296 78 S C 1.148 175.728 174.600 -0.034 0.000 1.104 78 S CA -0.692 57.518 58.200 0.016 0.000 0.920 78 S CB 1.483 64.701 63.200 0.031 0.000 1.111 78 S HN -0.104 nan 8.310 nan 0.000 0.493 79 I N 1.415 121.968 120.570 -0.029 0.000 2.264 79 I HA -0.100 4.069 4.170 -0.001 0.000 0.248 79 I C 2.265 178.297 176.117 -0.142 0.000 1.111 79 I CA 1.499 62.753 61.300 -0.077 0.000 1.382 79 I CB -1.272 36.721 38.000 -0.012 0.000 1.060 79 I HN 0.770 nan 8.210 nan 0.000 0.418 80 E N 0.465 120.661 120.200 -0.006 0.000 2.418 80 E HA -0.168 4.181 4.350 -0.001 0.000 0.197 80 E C 1.422 178.040 176.600 0.030 0.000 1.026 80 E CA 0.508 56.974 56.400 0.110 0.000 0.862 80 E CB -0.108 29.690 29.700 0.163 0.000 0.799 80 E HN 0.505 nan 8.360 nan 0.000 0.518 81 D N 0.761 121.129 120.400 -0.054 0.000 2.219 81 D HA -0.076 4.563 4.640 -0.001 0.000 0.205 81 D C 1.965 178.190 176.300 -0.124 0.000 0.970 81 D CA 0.396 54.360 54.000 -0.060 0.000 0.851 81 D CB -0.017 40.741 40.800 -0.070 0.000 0.943 81 D HN 0.265 nan 8.370 nan 0.000 0.488 82 I N 0.326 120.725 120.570 -0.285 0.000 2.264 82 I HA -0.293 3.876 4.170 -0.001 0.000 0.248 82 I C 1.614 177.576 176.117 -0.258 0.000 1.111 82 I CA 1.052 62.148 61.300 -0.340 0.000 1.382 82 I CB -0.278 37.408 38.000 -0.524 0.000 1.060 82 I HN 0.030 nan 8.210 nan 0.000 0.418 83 Y N 0.318 120.629 120.300 0.017 0.000 2.578 83 Y HA -0.092 4.458 4.550 -0.001 0.000 0.297 83 Y C 2.368 178.277 175.900 0.015 0.000 1.176 83 Y CA 0.250 58.361 58.100 0.019 0.000 1.315 83 Y CB -0.559 37.912 38.460 0.019 0.000 1.031 83 Y HN 0.175 nan 8.280 nan 0.000 0.524 84 Q N 0.198 120.057 119.800 0.099 0.000 2.204 84 Q HA 0.122 4.462 4.340 -0.001 0.000 0.198 84 Q C 0.504 176.529 176.000 0.042 0.000 0.946 84 Q CA 0.411 56.253 55.803 0.064 0.000 0.859 84 Q CB -0.334 28.426 28.738 0.037 0.000 0.946 84 Q HN 0.406 nan 8.270 nan 0.000 0.474 85 L N 3.536 124.770 121.223 0.019 0.000 2.578 85 L HA 0.013 4.352 4.340 -0.001 0.000 0.279 85 L C -1.835 175.058 176.870 0.039 0.000 1.227 85 L CA -0.964 53.885 54.840 0.016 0.000 0.900 85 L CB -0.387 41.670 42.059 -0.003 0.000 1.144 85 L HN 0.108 nan 8.230 nan 0.000 0.496 86 P HA 0.481 nan 4.420 nan 0.000 0.282 86 P C 0.180 177.523 177.300 0.072 0.000 1.259 86 P CA 0.120 63.251 63.100 0.052 0.000 0.826 86 P CB 1.641 33.366 31.700 0.042 0.000 1.064 87 G N 0.120 108.970 108.800 0.083 0.000 2.615 87 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.218 87 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.218 87 G C -0.952 174.039 174.900 0.152 0.000 1.339 87 G CA -0.491 44.685 45.100 0.127 0.000 0.884 87 G HN 0.922 nan 8.290 nan 0.000 0.559 88 H N -0.204 118.899 119.070 0.054 0.000 2.934 88 H HA 0.451 5.007 4.556 -0.001 0.000 0.273 88 H C 0.059 175.329 175.328 -0.097 0.000 1.121 88 H CA -0.432 55.545 56.048 -0.117 0.000 1.451 88 H CB 0.357 29.931 29.762 -0.313 0.000 1.469 88 H HN 0.377 nan 8.280 nan 0.000 0.476 89 V N 7.398 127.281 119.914 -0.052 0.000 2.394 89 V HA 0.130 4.250 4.120 -0.001 0.000 0.282 89 V C -0.394 175.530 176.094 -0.285 0.000 1.031 89 V CA -0.342 61.912 62.300 -0.076 0.000 0.881 89 V CB 0.804 32.629 31.823 0.003 0.000 0.982 89 V HN 0.593 nan 8.190 nan 0.000 0.451 90 F N 4.988 124.875 119.950 -0.105 0.000 2.404 90 F HA 0.499 5.026 4.527 -0.001 0.000 0.354 90 F C 0.314 176.173 175.800 0.098 0.000 1.122 90 F CA -0.879 57.100 58.000 -0.035 0.000 1.080 90 F CB 1.189 40.135 39.000 -0.090 0.000 1.131 90 F HN 0.221 nan 8.300 nan 0.000 0.471 91 I N 4.624 125.377 120.570 0.304 0.000 2.505 91 I HA -0.084 4.085 4.170 -0.001 0.000 0.287 91 I C 0.508 176.933 176.117 0.514 0.000 1.104 91 I CA 0.444 61.943 61.300 0.333 0.000 1.387 91 I CB -0.449 37.744 38.000 0.321 0.000 1.404 91 I HN 0.731 nan 8.210 nan 0.000 0.528 92 F N 4.341 124.393 119.950 0.169 0.000 2.706 92 F HA 0.486 5.012 4.527 -0.002 0.000 0.308 92 F C 0.963 176.820 175.800 0.095 0.000 1.095 92 F CA 0.517 58.620 58.000 0.173 0.000 1.244 92 F CB 0.830 39.880 39.000 0.084 0.000 1.063 92 F HN 0.621 nan 8.300 nan 0.000 0.582 93 G N 0.296 108.881 108.800 -0.359 0.000 2.362 93 G HA2 0.295 4.254 3.960 -0.001 0.000 0.656 93 G HA3 0.295 4.254 3.960 -0.001 0.000 0.656 93 G C -0.446 174.185 174.900 -0.448 0.000 1.376 93 G CA -0.641 44.048 45.100 -0.684 0.000 0.971 93 G HN 0.460 nan 8.290 nan 0.000 0.636 94 G N -1.238 107.327 108.800 -0.392 0.000 3.134 94 G HA2 0.520 4.479 3.960 -0.001 0.000 0.158 94 G HA3 0.520 4.479 3.960 -0.001 0.000 0.158 94 G C 1.101 175.768 174.900 -0.389 0.000 1.334 94 G CA 1.037 45.897 45.100 -0.399 0.000 1.001 94 G HN 0.977 nan 8.290 nan 0.000 0.600 95 Q N -0.835 118.939 119.800 -0.043 0.000 2.096 95 Q HA -0.131 4.208 4.340 -0.001 0.000 0.204 95 Q C 2.404 178.424 176.000 0.033 0.000 0.982 95 Q CA 2.345 58.217 55.803 0.116 0.000 0.850 95 Q CB -0.501 28.327 28.738 0.151 0.000 0.901 95 Q HN 0.492 nan 8.270 nan 0.000 0.422 96 T N 1.510 116.048 114.554 -0.026 0.000 2.788 96 T HA -0.110 4.239 4.350 -0.001 0.000 0.268 96 T C 1.676 176.347 174.700 -0.048 0.000 1.044 96 T CA 0.846 62.932 62.100 -0.023 0.000 1.139 96 T CB -0.056 68.796 68.868 -0.027 0.000 0.867 96 T HN 0.196 nan 8.240 nan 0.000 0.454 97 L N -0.025 121.114 121.223 -0.139 0.000 2.072 97 L HA 0.123 4.462 4.340 -0.001 0.000 0.205 97 L C 2.191 179.036 176.870 -0.042 0.000 1.079 97 L CA 1.614 56.368 54.840 -0.144 0.000 0.752 97 L CB -1.175 40.726 42.059 -0.263 0.000 0.906 97 L HN 0.350 nan 8.230 nan 0.000 0.436 98 F N 0.781 120.750 119.950 0.031 0.000 2.069 98 F HA -0.260 4.266 4.527 -0.002 0.000 0.298 98 F C 2.552 178.276 175.800 -0.126 0.000 1.113 98 F CA 0.956 58.939 58.000 -0.028 0.000 1.214 98 F CB -0.254 38.717 39.000 -0.049 0.000 0.978 98 F HN 0.201 nan 8.300 nan 0.000 0.474 99 E N 0.359 120.601 120.200 0.070 0.000 2.097 99 E HA -0.265 4.085 4.350 -0.001 0.000 0.196 99 E C 1.875 178.494 176.600 0.033 0.000 1.000 99 E CA 1.781 58.186 56.400 0.007 0.000 0.804 99 E CB -0.385 29.324 29.700 0.015 0.000 0.740 99 E HN 0.594 nan 8.360 nan 0.000 0.454 100 E N -0.612 119.615 120.200 0.046 0.000 2.285 100 E HA -0.049 4.300 4.350 -0.001 0.000 0.194 100 E C 1.713 178.364 176.600 0.085 0.000 0.997 100 E CA 0.532 56.964 56.400 0.052 0.000 0.845 100 E CB 0.220 29.939 29.700 0.031 0.000 0.782 100 E HN 0.175 nan 8.360 nan 0.000 0.491 101 M N -0.252 119.415 119.600 0.111 0.000 2.491 101 M HA 0.140 4.619 4.480 -0.001 0.000 0.259 101 M C 2.069 178.476 176.300 0.177 0.000 1.163 101 M CA 0.183 55.575 55.300 0.152 0.000 1.109 101 M CB -0.171 32.531 32.600 0.169 0.000 1.353 101 M HN 0.096 nan 8.290 nan 0.000 0.500 102 I N 1.110 121.768 120.570 0.146 0.000 2.399 102 I HA -0.298 3.871 4.170 -0.001 0.000 0.254 102 I C 1.072 177.338 176.117 0.249 0.000 1.146 102 I CA 1.633 63.026 61.300 0.156 0.000 1.412 102 I CB 0.028 38.038 38.000 0.016 0.000 1.076 102 I HN 0.135 nan 8.210 nan 0.000 0.432 103 D N 0.562 121.073 120.400 0.187 0.000 2.355 103 D HA -0.045 4.594 4.640 -0.001 0.000 0.218 103 D C 1.717 178.110 176.300 0.155 0.000 1.004 103 D CA 0.587 54.687 54.000 0.167 0.000 0.880 103 D CB 0.182 41.047 40.800 0.108 0.000 0.911 103 D HN 0.408 nan 8.370 nan 0.000 0.528 104 K N -0.028 120.486 120.400 0.191 0.000 2.399 104 K HA 0.126 4.445 4.320 -0.001 0.000 0.196 104 K C 0.906 177.633 176.600 0.212 0.000 1.103 104 K CA 0.104 56.505 56.287 0.190 0.000 0.986 104 K CB 0.778 33.434 32.500 0.260 0.000 0.952 104 K HN 0.071 nan 8.250 nan 0.000 0.541 105 V N 0.657 120.722 119.914 0.250 0.000 2.834 105 V HA 0.172 4.291 4.120 -0.001 0.000 0.301 105 V C 0.893 177.146 176.094 0.266 0.000 1.066 105 V CA -0.339 62.112 62.300 0.251 0.000 1.052 105 V CB 0.973 32.947 31.823 0.252 0.000 1.021 105 V HN -0.040 nan 8.190 nan 0.000 0.480 106 D N 1.854 122.382 120.400 0.215 0.000 2.117 106 D HA -0.001 4.638 4.640 -0.001 0.000 0.198 106 D C 0.386 176.862 176.300 0.293 0.000 0.982 106 D CA 2.081 56.194 54.000 0.188 0.000 0.828 106 D CB 0.039 40.918 40.800 0.132 0.000 0.967 106 D HN 1.020 nan 8.370 nan 0.000 0.464 107 D N -1.314 119.269 120.400 0.306 0.000 2.639 107 D HA 0.320 4.960 4.640 -0.001 0.000 0.271 107 D C -0.817 175.553 176.300 0.116 0.000 1.254 107 D CA -0.637 53.532 54.000 0.281 0.000 0.810 107 D CB 1.015 41.947 40.800 0.220 0.000 1.351 107 D HN -0.154 nan 8.370 nan 0.000 0.427 108 M N 0.213 119.765 119.600 -0.079 0.000 2.327 108 M HA 0.373 4.852 4.480 -0.001 0.000 0.298 108 M C -1.505 174.724 176.300 -0.119 0.000 1.065 108 M CA -0.781 54.436 55.300 -0.139 0.000 0.916 108 M CB 2.469 34.790 32.600 -0.466 0.000 1.630 108 M HN 0.274 nan 8.290 nan 0.000 0.442 109 Y N 3.461 123.813 120.300 0.086 0.000 2.504 109 Y HA 0.537 5.086 4.550 -0.001 0.000 0.339 109 Y C -0.190 175.730 175.900 0.033 0.000 0.974 109 Y CA -0.327 57.845 58.100 0.120 0.000 1.232 109 Y CB 0.419 38.965 38.460 0.143 0.000 1.108 109 Y HN 0.516 nan 8.280 nan 0.000 0.509 110 I N 2.968 123.573 120.570 0.058 0.000 2.377 110 I HA 0.305 4.474 4.170 -0.001 0.000 0.293 110 I C -0.230 175.851 176.117 -0.059 0.000 0.987 110 I CA -0.599 60.618 61.300 -0.138 0.000 1.185 110 I CB 1.765 39.577 38.000 -0.313 0.000 1.341 110 I HN 0.435 nan 8.210 nan 0.000 0.455 111 T N 5.606 120.084 114.554 -0.127 0.000 2.738 111 T HA 0.271 4.621 4.350 -0.001 0.000 0.298 111 T C 0.010 174.451 174.700 -0.433 0.000 0.962 111 T CA -0.470 61.506 62.100 -0.206 0.000 0.972 111 T CB 0.815 69.612 68.868 -0.117 0.000 0.928 111 T HN 0.186 nan 8.240 nan 0.000 0.474 112 V N 5.811 125.475 119.914 -0.416 0.000 2.415 112 V HA 0.142 4.261 4.120 -0.001 0.000 0.267 112 V C 0.662 176.547 176.094 -0.350 0.000 1.042 112 V CA -0.675 61.371 62.300 -0.423 0.000 1.000 112 V CB -0.290 31.396 31.823 -0.228 0.000 1.015 112 V HN 0.724 nan 8.190 nan 0.000 0.478 113 I N 5.196 125.502 120.570 -0.440 0.000 2.421 113 I HA 0.144 4.313 4.170 -0.001 0.000 0.291 113 I C 1.038 177.059 176.117 -0.161 0.000 1.089 113 I CA 0.112 61.160 61.300 -0.421 0.000 1.354 113 I CB 0.376 37.855 38.000 -0.867 0.000 1.413 113 I HN 0.622 nan 8.210 nan 0.000 0.513 114 E N 6.007 126.148 120.200 -0.099 0.000 2.773 114 E HA 0.290 4.640 4.350 -0.001 0.000 0.302 114 E C 0.671 177.268 176.600 -0.005 0.000 1.574 114 E CA -0.093 56.280 56.400 -0.044 0.000 1.775 114 E CB 0.223 29.886 29.700 -0.062 0.000 1.413 114 E HN 0.810 nan 8.360 nan 0.000 0.471 115 G N 0.507 109.339 108.800 0.053 0.000 2.725 115 G HA2 0.491 4.450 3.960 -0.001 0.000 0.288 115 G HA3 0.491 4.450 3.960 -0.001 0.000 0.288 115 G C -0.984 173.942 174.900 0.044 0.000 1.399 115 G CA -0.856 44.244 45.100 0.000 0.000 0.859 115 G HN -0.018 nan 8.290 nan 0.000 0.479 116 K N 0.776 121.102 120.400 -0.124 0.000 2.367 116 K HA 0.457 4.776 4.320 -0.001 0.000 0.263 116 K C -1.408 175.093 176.600 -0.165 0.000 1.000 116 K CA -0.274 55.997 56.287 -0.027 0.000 0.891 116 K CB 1.708 34.192 32.500 -0.027 0.000 1.117 116 K HN 0.301 nan 8.250 nan 0.000 0.443 117 F N 0.825 120.813 119.950 0.064 0.000 2.497 117 F HA 0.396 4.923 4.527 -0.001 0.000 0.331 117 F C 0.999 176.769 175.800 -0.050 0.000 1.060 117 F CA -1.143 56.879 58.000 0.037 0.000 0.989 117 F CB 1.181 40.270 39.000 0.148 0.000 1.245 117 F HN 0.300 nan 8.300 nan 0.000 0.486 118 R N 0.919 121.426 120.500 0.013 0.000 2.370 118 R HA 0.467 4.806 4.340 -0.001 0.000 0.309 118 R C -0.278 175.845 176.300 -0.294 0.000 1.059 118 R CA 0.043 56.019 56.100 -0.207 0.000 0.981 118 R CB -0.090 29.934 30.300 -0.460 0.000 0.972 118 R HN 0.871 nan 8.270 nan 0.000 0.437 119 G N 1.733 110.463 108.800 -0.117 0.000 2.630 119 G HA2 0.253 4.212 3.960 -0.001 0.000 0.296 119 G HA3 0.253 4.212 3.960 -0.001 0.000 0.296 119 G C -0.738 174.313 174.900 0.252 0.000 1.285 119 G CA -0.609 44.478 45.100 -0.021 0.000 0.958 119 G HN 0.743 nan 8.290 nan 0.000 0.479 120 D N -2.074 118.526 120.400 0.333 0.000 2.520 120 D HA 0.140 4.780 4.640 -0.001 0.000 0.223 120 D C 0.760 177.249 176.300 0.315 0.000 1.186 120 D CA 0.291 54.503 54.000 0.354 0.000 0.821 120 D CB 0.429 41.401 40.800 0.286 0.000 1.072 120 D HN 0.480 nan 8.370 nan 0.000 0.518 121 T N -1.953 112.710 114.554 0.182 0.000 2.907 121 T HA 0.726 5.075 4.350 -0.001 0.000 0.292 121 T C -0.761 173.988 174.700 0.082 0.000 1.043 121 T CA -0.756 61.480 62.100 0.227 0.000 1.003 121 T CB 1.722 70.667 68.868 0.128 0.000 1.084 121 T HN -0.034 nan 8.240 nan 0.000 0.483 122 F N 0.242 120.292 119.950 0.167 0.000 2.588 122 F HA 0.595 5.121 4.527 -0.002 0.000 0.310 122 F C -0.539 175.412 175.800 0.251 0.000 1.082 122 F CA -1.414 56.702 58.000 0.193 0.000 0.929 122 F CB 1.868 40.944 39.000 0.127 0.000 1.254 122 F HN 0.622 nan 8.300 nan 0.000 0.455 123 F N 5.348 125.453 119.950 0.258 0.000 2.443 123 F HA 0.392 4.918 4.527 -0.002 0.000 0.353 123 F C -1.909 173.995 175.800 0.173 0.000 1.101 123 F CA -2.359 55.749 58.000 0.180 0.000 1.226 123 F CB 0.588 39.618 39.000 0.050 0.000 1.140 123 F HN 0.122 nan 8.300 nan 0.000 0.557 124 P HA 0.098 nan 4.420 nan 0.000 0.268 124 P C -2.707 174.625 177.300 0.053 0.000 1.205 124 P CA -1.073 61.960 63.100 -0.111 0.000 0.771 124 P CB -0.160 31.414 31.700 -0.210 0.000 0.858 125 P HA 0.081 nan 4.420 nan 0.000 0.266 125 P C -0.881 176.490 177.300 0.118 0.000 1.195 125 P CA 0.607 63.719 63.100 0.021 0.000 0.768 125 P CB -0.049 31.638 31.700 -0.022 0.000 0.838 126 Y N -1.714 118.586 120.300 -0.000 0.000 2.655 126 Y HA 0.799 5.348 4.550 -0.001 0.000 0.336 126 Y C -0.952 174.937 175.900 -0.019 0.000 1.154 126 Y CA -1.122 57.002 58.100 0.039 0.000 1.055 126 Y CB 0.707 39.188 38.460 0.036 0.000 1.295 126 Y HN 0.150 nan 8.280 nan 0.000 0.465 127 T N 1.662 116.351 114.554 0.225 0.000 2.861 127 T HA 0.329 4.678 4.350 -0.001 0.000 0.287 127 T C -0.207 174.622 174.700 0.216 0.000 1.003 127 T CA -0.477 61.677 62.100 0.090 0.000 0.977 127 T CB 1.014 69.949 68.868 0.112 0.000 0.996 127 T HN 0.607 nan 8.240 nan 0.000 0.448 128 F N 0.732 120.842 119.950 0.267 0.000 2.604 128 F HA 0.057 4.583 4.527 -0.002 0.000 0.298 128 F C 2.418 178.321 175.800 0.171 0.000 1.131 128 F CA 0.344 58.505 58.000 0.267 0.000 1.457 128 F CB -0.180 38.924 39.000 0.174 0.000 1.095 128 F HN 0.595 nan 8.300 nan 0.000 0.574 129 E N 0.303 120.659 120.200 0.261 0.000 2.267 129 E HA -0.207 4.142 4.350 -0.001 0.000 0.197 129 E C 0.897 177.537 176.600 0.068 0.000 0.998 129 E CA 1.283 57.765 56.400 0.137 0.000 0.830 129 E CB -0.088 29.665 29.700 0.088 0.000 0.751 129 E HN 0.434 nan 8.360 nan 0.000 0.491 130 D N -2.081 118.356 120.400 0.061 0.000 2.417 130 D HA 0.052 4.691 4.640 -0.001 0.000 0.207 130 D C -0.523 175.516 176.300 -0.434 0.000 1.075 130 D CA 0.223 54.088 54.000 -0.224 0.000 0.851 130 D CB 0.255 40.878 40.800 -0.296 0.000 0.976 130 D HN 0.058 nan 8.370 nan 0.000 0.505 131 W N 1.670 123.043 121.300 0.121 0.000 2.687 131 W HA 0.313 4.973 4.660 0.000 0.000 0.328 131 W C -0.174 176.451 176.519 0.176 0.000 1.012 131 W CA -0.866 56.551 57.345 0.119 0.000 1.262 131 W CB 1.318 30.840 29.460 0.103 0.000 1.331 131 W HN -0.330 nan 8.180 nan 0.000 0.433 132 E N 2.023 122.394 120.200 0.285 0.000 2.259 132 E HA 0.286 4.635 4.350 -0.001 0.000 0.281 132 E C -0.550 176.139 176.600 0.149 0.000 1.027 132 E CA -0.386 56.118 56.400 0.173 0.000 0.838 132 E CB 1.262 31.002 29.700 0.066 0.000 1.066 132 E HN 0.222 nan 8.360 nan 0.000 0.401 133 V N 5.291 125.276 119.914 0.118 0.000 2.364 133 V HA 0.034 4.153 4.120 -0.001 0.000 0.252 133 V C 1.070 177.169 176.094 0.008 0.000 1.075 133 V CA 0.528 62.869 62.300 0.069 0.000 1.033 133 V CB 0.158 31.998 31.823 0.028 0.000 1.116 133 V HN 0.836 nan 8.190 nan 0.000 0.488 134 A N 4.365 127.149 122.820 -0.059 0.000 2.014 134 A HA 0.204 4.523 4.320 -0.001 0.000 0.218 134 A C 1.073 178.673 177.584 0.026 0.000 1.163 134 A CA 1.071 53.064 52.037 -0.073 0.000 0.652 134 A CB 0.034 18.871 19.000 -0.271 0.000 0.808 134 A HN 0.987 nan 8.150 nan 0.000 0.449 135 S N -2.473 113.266 115.700 0.066 0.000 2.565 135 S HA 0.563 5.032 4.470 -0.001 0.000 0.274 135 S C -0.829 173.835 174.600 0.107 0.000 1.144 135 S CA 0.120 58.382 58.200 0.104 0.000 0.849 135 S CB 1.094 64.391 63.200 0.160 0.000 1.103 135 S HN 0.874 nan 8.310 nan 0.000 0.455 136 S N 0.867 116.615 115.700 0.080 0.000 2.668 136 S HA 0.687 5.156 4.470 -0.001 0.000 0.277 136 S C -1.731 172.898 174.600 0.049 0.000 1.170 136 S CA -0.473 57.763 58.200 0.059 0.000 0.994 136 S CB 0.988 64.195 63.200 0.011 0.000 1.051 136 S HN 1.268 nan 8.310 nan 0.000 0.484 137 V N 4.884 124.836 119.914 0.064 0.000 2.567 137 V HA 0.397 4.516 4.120 -0.001 0.000 0.298 137 V C -0.353 175.724 176.094 -0.029 0.000 1.047 137 V CA -0.872 61.469 62.300 0.068 0.000 0.880 137 V CB 1.682 33.611 31.823 0.177 0.000 1.009 137 V HN 0.924 nan 8.190 nan 0.000 0.429 138 E N 2.994 123.130 120.200 -0.106 0.000 2.493 138 E HA 0.262 4.611 4.350 -0.001 0.000 0.255 138 E C 0.857 177.286 176.600 -0.285 0.000 0.999 138 E CA 0.196 56.448 56.400 -0.247 0.000 0.934 138 E CB 0.901 30.487 29.700 -0.189 0.000 0.940 138 E HN 0.865 nan 8.360 nan 0.000 0.473 139 G N 3.573 111.976 108.800 -0.663 0.000 2.554 139 G HA2 -0.010 3.950 3.960 -0.001 0.000 0.238 139 G HA3 -0.010 3.950 3.960 -0.001 0.000 0.238 139 G C -0.107 174.533 174.900 -0.432 0.000 1.259 139 G CA -0.631 44.100 45.100 -0.616 0.000 0.843 139 G HN 0.318 nan 8.290 nan 0.000 0.582 140 K N 1.590 121.931 120.400 -0.098 0.000 2.205 140 K HA 0.285 4.604 4.320 -0.001 0.000 0.279 140 K C 0.138 176.746 176.600 0.013 0.000 1.027 140 K CA -0.341 55.920 56.287 -0.043 0.000 0.932 140 K CB 1.786 34.299 32.500 0.022 0.000 1.032 140 K HN 0.242 nan 8.250 nan 0.000 0.466 141 L N 2.290 123.507 121.223 -0.009 0.000 2.399 141 L HA 0.343 4.682 4.340 -0.001 0.000 0.265 141 L C 0.251 177.142 176.870 0.035 0.000 1.089 141 L CA -0.166 54.695 54.840 0.036 0.000 0.802 141 L CB 1.058 43.122 42.059 0.007 0.000 1.180 141 L HN 0.854 nan 8.230 nan 0.000 0.454 142 D N -0.880 119.546 120.400 0.044 0.000 2.890 142 D HA -0.043 4.596 4.640 -0.001 0.000 0.306 142 D C 0.160 176.486 176.300 0.043 0.000 1.280 142 D CA -0.578 53.444 54.000 0.038 0.000 0.742 142 D CB 0.620 41.444 40.800 0.040 0.000 1.266 142 D HN 0.367 nan 8.370 nan 0.000 0.433 143 E N -0.014 120.210 120.200 0.040 0.000 2.147 143 E HA -0.166 4.183 4.350 -0.001 0.000 0.199 143 E C 1.264 177.899 176.600 0.059 0.000 1.005 143 E CA 2.041 58.467 56.400 0.043 0.000 0.810 143 E CB 0.061 29.784 29.700 0.038 0.000 0.736 143 E HN 0.426 nan 8.360 nan 0.000 0.460 144 K N -0.856 119.581 120.400 0.061 0.000 2.361 144 K HA 0.177 4.496 4.320 -0.001 0.000 0.194 144 K C -0.187 176.451 176.600 0.063 0.000 1.032 144 K CA 0.046 56.381 56.287 0.080 0.000 1.048 144 K CB 0.552 33.095 32.500 0.072 0.000 0.842 144 K HN -0.015 nan 8.250 nan 0.000 0.526 145 N N 1.009 119.740 118.700 0.051 0.000 2.664 145 N HA 0.049 4.788 4.740 -0.001 0.000 0.257 145 N C -0.405 175.147 175.510 0.069 0.000 1.108 145 N CA 0.091 53.162 53.050 0.035 0.000 0.822 145 N CB 1.859 40.376 38.487 0.051 0.000 1.199 145 N HN 0.062 nan 8.380 nan 0.000 0.529 146 T N -2.253 112.341 114.554 0.066 0.000 3.040 146 T HA 0.326 4.675 4.350 -0.001 0.000 0.266 146 T C 0.594 175.336 174.700 0.070 0.000 1.005 146 T CA 0.032 62.173 62.100 0.068 0.000 0.906 146 T CB 0.111 69.021 68.868 0.070 0.000 1.082 146 T HN 0.180 nan 8.240 nan 0.000 0.531 147 I N 2.702 123.319 120.570 0.078 0.000 2.331 147 I HA 0.432 4.601 4.170 -0.001 0.000 0.292 147 I C -2.644 173.559 176.117 0.143 0.000 0.998 147 I CA -2.907 58.442 61.300 0.082 0.000 1.267 147 I CB 1.092 39.137 38.000 0.074 0.000 1.386 147 I HN -0.151 nan 8.210 nan 0.000 0.476 148 P HA 0.093 nan 4.420 nan 0.000 0.268 148 P C -1.066 176.219 177.300 -0.025 0.000 1.204 148 P CA 0.450 63.537 63.100 -0.022 0.000 0.768 148 P CB 0.356 32.017 31.700 -0.067 0.000 0.842 149 H N -0.895 118.010 119.070 -0.275 0.000 3.068 149 H HA 0.522 5.077 4.556 -0.001 0.000 0.342 149 H C -1.554 173.465 175.328 -0.515 0.000 1.284 149 H CA -0.833 54.971 56.048 -0.406 0.000 1.181 149 H CB 0.573 30.040 29.762 -0.491 0.000 1.898 149 H HN 0.151 nan 8.280 nan 0.000 0.540 150 T N 2.653 116.916 114.554 -0.485 0.000 2.879 150 T HA 0.339 4.688 4.350 -0.001 0.000 0.290 150 T C -0.707 173.720 174.700 -0.455 0.000 0.993 150 T CA -0.567 61.247 62.100 -0.476 0.000 0.975 150 T CB 0.531 69.253 68.868 -0.243 0.000 0.981 150 T HN 0.303 nan 8.240 nan 0.000 0.439 151 F N 3.399 123.262 119.950 -0.144 0.000 2.434 151 F HA 0.385 4.912 4.527 -0.002 0.000 0.358 151 F C 0.406 176.194 175.800 -0.019 0.000 1.136 151 F CA -1.078 56.838 58.000 -0.140 0.000 1.157 151 F CB -0.045 38.815 39.000 -0.233 0.000 1.167 151 F HN 0.228 nan 8.300 nan 0.000 0.539 152 L N 4.100 125.413 121.223 0.151 0.000 2.289 152 L HA 0.359 4.698 4.340 -0.001 0.000 0.285 152 L C 0.011 176.990 176.870 0.183 0.000 1.049 152 L CA -0.527 54.395 54.840 0.138 0.000 0.804 152 L CB 1.260 43.374 42.059 0.091 0.000 1.195 152 L HN 0.611 nan 8.230 nan 0.000 0.428 153 H N 4.995 124.077 119.070 0.020 0.000 2.595 153 H HA 0.516 5.071 4.556 -0.001 0.000 0.313 153 H C -1.300 173.972 175.328 -0.095 0.000 1.023 153 H CA -0.804 55.149 56.048 -0.159 0.000 1.218 153 H CB 1.051 30.711 29.762 -0.169 0.000 1.403 153 H HN 0.468 nan 8.280 nan 0.000 0.477 154 L N 6.736 127.875 121.223 -0.140 0.000 2.334 154 L HA 0.482 4.821 4.340 -0.001 0.000 0.276 154 L C -0.417 176.453 176.870 -0.000 0.000 1.014 154 L CA -0.886 53.923 54.840 -0.052 0.000 0.815 154 L CB 2.242 44.282 42.059 -0.032 0.000 1.268 154 L HN 0.568 nan 8.230 nan 0.000 0.428 155 I N 2.020 122.679 120.570 0.147 0.000 2.545 155 I HA 0.384 4.554 4.170 -0.001 0.000 0.292 155 I C 0.037 176.282 176.117 0.213 0.000 1.040 155 I CA -0.764 60.645 61.300 0.182 0.000 1.068 155 I CB 2.188 40.163 38.000 -0.043 0.000 1.251 155 I HN 0.608 nan 8.210 nan 0.000 0.424 156 R N 5.371 125.875 120.500 0.005 0.000 2.502 156 R HA 0.060 4.399 4.340 -0.001 0.000 0.292 156 R C -0.313 175.814 176.300 -0.288 0.000 0.998 156 R CA 0.051 55.810 56.100 -0.567 0.000 1.056 156 R CB 0.446 30.406 30.300 -0.566 0.000 0.939 156 R HN 0.504 nan 8.270 nan 0.000 0.411 157 K N 4.530 124.748 120.400 -0.304 0.000 2.368 157 K HA 0.129 4.448 4.320 -0.001 0.000 0.282 157 K C -0.244 176.256 176.600 -0.167 0.000 1.035 157 K CA 0.413 56.599 56.287 -0.168 0.000 0.973 157 K CB 0.830 33.256 32.500 -0.123 0.000 0.957 157 K HN 0.567 nan 8.250 nan 0.000 0.474 158 K N 0.000 120.336 120.400 -0.107 0.000 2.780 158 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 158 K CA 0.000 56.242 56.287 -0.075 0.000 0.838 158 K CB 0.000 32.453 32.500 -0.079 0.000 1.064 158 K HN 0.000 nan 8.250 nan 0.000 0.543