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 2h3e_1_B DATA FIRST_RESID 9 DATA SEQUENCE VEAIKRGTVI DHIPAQIGFK LLSLFKLTET DQRITIGLNL PSGEMGRKDL DATA SEQUENCE IKIENTFLSE DQVDQLALYA PQATVNRIDN YEVVGKSRPS LPERIDNVLV DATA SEQUENCE CPNSNCISHA EPVSSSFAVR KRANDIALKC KYCEKEFSHN VVLAN 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 9 V HA 0.000 nan 4.120 nan 0.000 0.244 9 V C 0.000 176.107 176.094 0.021 0.000 1.182 9 V CA 0.000 62.310 62.300 0.017 0.000 1.235 9 V CB 0.000 31.834 31.823 0.018 0.000 1.184 10 E N 2.001 122.218 120.200 0.027 0.000 2.531 10 E HA 0.762 5.112 4.350 -0.000 0.000 0.323 10 E C -1.088 175.534 176.600 0.036 0.000 0.908 10 E CA 0.390 56.806 56.400 0.027 0.000 0.792 10 E CB 1.520 31.228 29.700 0.014 0.000 1.360 10 E HN 1.713 nan 8.360 nan 0.000 0.394 11 A N 5.137 127.990 122.820 0.054 0.000 2.512 11 A HA 0.494 4.814 4.320 -0.000 0.000 0.290 11 A C -0.546 177.075 177.584 0.061 0.000 1.041 11 A CA -0.701 51.380 52.037 0.073 0.000 0.911 11 A CB -0.001 19.079 19.000 0.134 0.000 1.407 11 A HN 0.782 nan 8.150 nan 0.000 0.398 12 I N 0.414 120.968 120.570 -0.028 0.000 2.638 12 I HA 0.344 4.514 4.170 -0.000 0.000 0.286 12 I C 1.125 177.056 176.117 -0.309 0.000 1.088 12 I CA -0.454 60.772 61.300 -0.123 0.000 1.397 12 I CB 1.129 39.053 38.000 -0.126 0.000 1.414 12 I HN 0.815 nan 8.210 nan 0.000 0.566 13 K N 4.239 124.315 120.400 -0.541 0.000 2.076 13 K HA 0.064 4.384 4.320 -0.000 0.000 0.204 13 K C 0.707 177.005 176.600 -0.503 0.000 1.051 13 K CA 0.723 56.372 56.287 -1.063 0.000 0.949 13 K CB 0.281 32.203 32.500 -0.964 0.000 0.726 13 K HN 0.803 nan 8.250 nan 0.000 0.443 14 R N -1.083 119.244 120.500 -0.289 0.000 2.548 14 R HA 0.381 4.721 4.340 -0.000 0.000 0.280 14 R C -1.149 175.012 176.300 -0.232 0.000 1.061 14 R CA -0.007 56.002 56.100 -0.152 0.000 0.915 14 R CB 2.022 32.293 30.300 -0.048 0.000 1.210 14 R HN 0.376 nan 8.270 nan 0.000 0.442 15 G N 0.850 109.456 108.800 -0.323 0.000 2.334 15 G HA2 0.075 4.035 3.960 -0.000 0.000 0.249 15 G HA3 0.075 4.035 3.960 -0.000 0.000 0.249 15 G C -1.471 173.161 174.900 -0.447 0.000 1.327 15 G CA -0.586 44.143 45.100 -0.618 0.000 0.979 15 G HN 0.525 nan 8.290 nan 0.000 0.471 16 T N -0.193 114.152 114.554 -0.350 0.000 2.887 16 T HA 0.657 5.006 4.350 -0.000 0.000 0.288 16 T C -0.849 173.778 174.700 -0.122 0.000 1.021 16 T CA -0.373 61.618 62.100 -0.182 0.000 1.000 16 T CB 1.983 70.756 68.868 -0.158 0.000 1.034 16 T HN 0.969 nan 8.240 nan 0.000 0.467 17 V N 3.809 123.676 119.914 -0.077 0.000 2.447 17 V HA 0.432 4.551 4.120 -0.000 0.000 0.292 17 V C -0.409 175.652 176.094 -0.055 0.000 1.021 17 V CA -0.747 61.513 62.300 -0.066 0.000 0.850 17 V CB 1.363 33.149 31.823 -0.061 0.000 1.005 17 V HN 0.802 nan 8.190 nan 0.000 0.426 18 I N 4.102 124.644 120.570 -0.047 0.000 2.281 18 I HA 0.328 4.498 4.170 -0.000 0.000 0.293 18 I C -0.022 176.069 176.117 -0.043 0.000 1.085 18 I CA 0.095 61.376 61.300 -0.031 0.000 1.257 18 I CB 0.791 38.784 38.000 -0.012 0.000 1.430 18 I HN 0.587 nan 8.210 nan 0.000 0.489 19 D N 4.035 124.384 120.400 -0.085 0.000 2.326 19 D HA 0.307 4.947 4.640 -0.000 0.000 0.251 19 D C 0.114 176.353 176.300 -0.101 0.000 1.023 19 D CA -0.131 53.760 54.000 -0.181 0.000 0.966 19 D CB 0.626 41.197 40.800 -0.382 0.000 1.156 19 D HN 0.553 nan 8.370 nan 0.000 0.494 20 H N -0.623 118.463 119.070 0.027 0.000 2.826 20 H HA -0.154 4.402 4.556 -0.000 0.000 0.306 20 H C -0.372 174.980 175.328 0.039 0.000 1.235 20 H CA 0.013 56.079 56.048 0.030 0.000 1.150 20 H CB -1.518 28.260 29.762 0.027 0.000 1.409 20 H HN 0.269 nan 8.280 nan 0.000 0.420 21 I N 1.134 121.785 120.570 0.134 0.000 2.428 21 I HA 0.199 4.369 4.170 -0.000 0.000 0.289 21 I C -1.745 174.436 176.117 0.106 0.000 1.019 21 I CA -1.940 59.427 61.300 0.112 0.000 1.351 21 I CB 0.955 39.008 38.000 0.088 0.000 1.412 21 I HN -0.086 nan 8.210 nan 0.000 0.513 22 P HA 0.007 nan 4.420 nan 0.000 0.271 22 P C -0.726 176.623 177.300 0.083 0.000 1.238 22 P CA -0.238 62.915 63.100 0.088 0.000 0.794 22 P CB 0.484 32.238 31.700 0.091 0.000 0.959 23 A N 1.358 124.219 122.820 0.069 0.000 2.388 23 A HA 0.268 4.588 4.320 -0.000 0.000 0.257 23 A C 0.653 178.278 177.584 0.068 0.000 1.095 23 A CA 0.246 52.320 52.037 0.061 0.000 0.791 23 A CB -0.440 18.587 19.000 0.045 0.000 1.029 23 A HN 0.532 nan 8.150 nan 0.000 0.489 24 Q N -0.307 119.535 119.800 0.070 0.000 2.324 24 Q HA -0.185 4.155 4.340 -0.000 0.000 0.200 24 Q C 0.652 176.724 176.000 0.120 0.000 0.645 24 Q CA 1.618 57.472 55.803 0.084 0.000 1.377 24 Q CB -1.349 27.427 28.738 0.064 0.000 1.486 24 Q HN 0.727 nan 8.270 nan 0.000 0.796 25 I N -2.277 118.361 120.570 0.115 0.000 2.927 25 I HA 0.112 4.282 4.170 -0.000 0.000 0.268 25 I C 2.221 178.400 176.117 0.102 0.000 1.153 25 I CA 1.463 62.835 61.300 0.119 0.000 1.459 25 I CB -1.300 36.781 38.000 0.134 0.000 1.149 25 I HN 0.295 nan 8.210 nan 0.000 0.443 26 G N 0.856 109.722 108.800 0.109 0.000 2.469 26 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.220 26 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.220 26 G C 1.681 176.647 174.900 0.111 0.000 1.136 26 G CA 0.620 45.779 45.100 0.098 0.000 0.759 26 G HN 0.306 nan 8.290 nan 0.000 0.562 27 F N 1.591 121.538 119.950 -0.004 0.000 2.206 27 F HA 0.112 4.639 4.527 -0.000 0.000 0.298 27 F C 2.542 178.316 175.800 -0.043 0.000 1.090 27 F CA 1.193 59.182 58.000 -0.018 0.000 1.323 27 F CB 0.028 39.019 39.000 -0.015 0.000 1.028 27 F HN -0.078 nan 8.300 nan 0.000 0.492 28 K N 0.765 121.131 120.400 -0.057 0.000 2.009 28 K HA -0.164 4.156 4.320 -0.000 0.000 0.210 28 K C 2.243 178.646 176.600 -0.327 0.000 1.049 28 K CA 1.812 57.977 56.287 -0.204 0.000 0.929 28 K CB -1.215 31.233 32.500 -0.086 0.000 0.714 28 K HN 0.366 nan 8.250 nan 0.000 0.440 29 L N 0.991 122.083 121.223 -0.218 0.000 2.081 29 L HA -0.198 4.142 4.340 -0.000 0.000 0.212 29 L C 2.538 179.331 176.870 -0.129 0.000 1.080 29 L CA 1.009 55.758 54.840 -0.152 0.000 0.754 29 L CB -0.622 41.450 42.059 0.023 0.000 0.893 29 L HN 0.126 nan 8.230 nan 0.000 0.433 30 L N -0.574 120.538 121.223 -0.185 0.000 2.046 30 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 30 L C 2.651 179.360 176.870 -0.268 0.000 1.077 30 L CA 1.620 56.346 54.840 -0.191 0.000 0.747 30 L CB -0.425 41.511 42.059 -0.204 0.000 0.896 30 L HN 0.356 nan 8.230 nan 0.000 0.432 31 S N -0.979 114.461 115.700 -0.434 0.000 2.478 31 S HA -0.024 4.446 4.470 -0.000 0.000 0.222 31 S C 1.700 176.109 174.600 -0.319 0.000 1.008 31 S CA 0.030 58.001 58.200 -0.382 0.000 0.928 31 S CB -0.138 62.763 63.200 -0.499 0.000 0.781 31 S HN 0.140 nan 8.310 nan 0.000 0.518 32 L N 1.152 122.124 121.223 -0.418 0.000 1.982 32 L HA 0.267 4.607 4.340 -0.000 0.000 0.206 32 L C 1.229 177.791 176.870 -0.513 0.000 1.078 32 L CA 1.737 56.236 54.840 -0.567 0.000 0.749 32 L CB -0.761 40.725 42.059 -0.956 0.000 0.894 32 L HN 0.267 nan 8.230 nan 0.000 0.436 33 F N 1.348 121.208 119.950 -0.150 0.000 2.693 33 F HA 0.138 4.665 4.527 -0.000 0.000 0.303 33 F C 0.757 176.505 175.800 -0.086 0.000 1.143 33 F CA -0.408 57.535 58.000 -0.096 0.000 1.389 33 F CB -1.300 37.647 39.000 -0.088 0.000 1.060 33 F HN 0.131 nan 8.300 nan 0.000 0.535 34 K N 0.291 120.680 120.400 -0.019 0.000 3.903 34 K HA -0.248 4.072 4.320 -0.000 0.000 0.275 34 K C 0.139 176.741 176.600 0.003 0.000 0.825 34 K CA 0.500 56.767 56.287 -0.035 0.000 0.684 34 K CB -1.997 30.483 32.500 -0.034 0.000 1.707 34 K HN 0.500 nan 8.250 nan 0.000 0.435 35 L N 0.125 121.353 121.223 0.009 0.000 2.551 35 L HA -0.063 4.277 4.340 -0.000 0.000 0.228 35 L C 2.374 179.237 176.870 -0.013 0.000 1.153 35 L CA 1.214 56.058 54.840 0.008 0.000 0.851 35 L CB -0.223 41.844 42.059 0.012 0.000 0.959 35 L HN 0.593 nan 8.230 nan 0.000 0.451 36 T N -0.864 113.677 114.554 -0.022 0.000 3.065 36 T HA 0.006 4.355 4.350 -0.000 0.000 0.252 36 T C 0.843 175.535 174.700 -0.014 0.000 1.099 36 T CA 0.128 62.217 62.100 -0.018 0.000 1.063 36 T CB -0.052 68.805 68.868 -0.018 0.000 0.948 36 T HN 0.279 nan 8.240 nan 0.000 0.506 37 E N 2.374 122.566 120.200 -0.013 0.000 1.999 37 E HA 0.206 4.556 4.350 -0.000 0.000 0.296 37 E C -0.225 176.371 176.600 -0.007 0.000 1.187 37 E CA -0.132 56.262 56.400 -0.009 0.000 1.229 37 E CB 0.186 29.881 29.700 -0.007 0.000 1.131 37 E HN 0.169 nan 8.360 nan 0.000 0.478 38 T N -0.190 114.358 114.554 -0.009 0.000 2.786 38 T HA 0.113 4.463 4.350 -0.000 0.000 0.316 38 T C -0.575 174.118 174.700 -0.011 0.000 1.503 38 T CA -0.663 61.431 62.100 -0.011 0.000 1.019 38 T CB 1.472 70.329 68.868 -0.017 0.000 1.415 38 T HN 0.018 nan 8.240 nan 0.000 0.496 39 D N 0.680 121.073 120.400 -0.011 0.000 2.350 39 D HA 0.188 4.828 4.640 -0.000 0.000 0.213 39 D C 0.465 176.755 176.300 -0.016 0.000 1.031 39 D CA 0.324 54.318 54.000 -0.011 0.000 0.861 39 D CB 0.350 41.146 40.800 -0.007 0.000 0.926 39 D HN 0.259 nan 8.370 nan 0.000 0.520 40 Q N 0.722 120.508 119.800 -0.024 0.000 2.373 40 Q HA 0.136 4.476 4.340 -0.000 0.000 0.255 40 Q C 0.339 176.317 176.000 -0.037 0.000 0.980 40 Q CA -0.071 55.710 55.803 -0.036 0.000 0.882 40 Q CB 0.939 29.645 28.738 -0.054 0.000 1.249 40 Q HN 0.185 nan 8.270 nan 0.000 0.438 41 R N 1.995 122.471 120.500 -0.041 0.000 2.489 41 R HA 0.265 4.604 4.340 -0.000 0.000 0.287 41 R C -0.568 175.706 176.300 -0.043 0.000 1.053 41 R CA 0.208 56.287 56.100 -0.036 0.000 1.036 41 R CB 0.197 30.476 30.300 -0.035 0.000 0.966 41 R HN 0.524 nan 8.270 nan 0.000 0.432 42 I N 3.373 123.924 120.570 -0.030 0.000 2.534 42 I HA 0.192 4.362 4.170 -0.000 0.000 0.288 42 I C -0.417 175.690 176.117 -0.017 0.000 1.077 42 I CA -0.760 60.522 61.300 -0.030 0.000 1.051 42 I CB 2.412 40.398 38.000 -0.023 0.000 1.234 42 I HN 0.660 nan 8.210 nan 0.000 0.425 43 T N 4.393 118.936 114.554 -0.019 0.000 2.807 43 T HA 0.806 5.156 4.350 -0.000 0.000 0.279 43 T C -0.628 174.070 174.700 -0.003 0.000 0.993 43 T CA -0.603 61.492 62.100 -0.008 0.000 0.970 43 T CB 1.540 70.402 68.868 -0.010 0.000 0.950 43 T HN 0.332 nan 8.240 nan 0.000 0.441 44 I N 1.999 122.575 120.570 0.009 0.000 2.465 44 I HA 0.636 4.806 4.170 -0.000 0.000 0.291 44 I C 0.459 176.588 176.117 0.019 0.000 1.014 44 I CA -1.077 60.234 61.300 0.019 0.000 1.093 44 I CB 2.319 40.342 38.000 0.039 0.000 1.267 44 I HN 0.943 nan 8.210 nan 0.000 0.431 45 G N 6.948 115.760 108.800 0.019 0.000 2.502 45 G HA2 0.718 4.678 3.960 -0.000 0.000 0.311 45 G HA3 0.718 4.678 3.960 -0.000 0.000 0.311 45 G C -0.934 173.982 174.900 0.027 0.000 1.270 45 G CA -0.370 44.740 45.100 0.018 0.000 0.948 45 G HN 0.387 nan 8.290 nan 0.000 0.487 46 L N 1.420 122.658 121.223 0.025 0.000 2.330 46 L HA 0.413 4.753 4.340 -0.000 0.000 0.271 46 L C 0.600 177.481 176.870 0.020 0.000 1.013 46 L CA -0.956 53.901 54.840 0.028 0.000 0.816 46 L CB 1.646 43.718 42.059 0.023 0.000 1.287 46 L HN 0.763 nan 8.230 nan 0.000 0.435 47 N N 1.247 119.962 118.700 0.024 0.000 2.725 47 N HA -0.191 4.549 4.740 -0.000 0.000 0.251 47 N C -0.938 174.584 175.510 0.020 0.000 1.031 47 N CA 0.002 53.064 53.050 0.020 0.000 0.720 47 N CB -1.080 37.412 38.487 0.008 0.000 0.930 47 N HN 0.340 nan 8.380 nan 0.000 0.543 48 L N 0.307 121.546 121.223 0.027 0.000 2.399 48 L HA 0.570 4.910 4.340 -0.000 0.000 0.265 48 L C -1.675 175.215 176.870 0.033 0.000 1.089 48 L CA -1.867 52.989 54.840 0.027 0.000 0.802 48 L CB 0.513 42.589 42.059 0.027 0.000 1.180 48 L HN -0.086 nan 8.230 nan 0.000 0.454 49 P HA 0.109 nan 4.420 nan 0.000 0.277 49 P C -0.306 177.020 177.300 0.044 0.000 1.240 49 P CA -0.233 62.886 63.100 0.032 0.000 0.798 49 P CB 2.271 33.985 31.700 0.024 0.000 0.979 50 S N 0.583 116.311 115.700 0.046 0.000 2.874 50 S HA 0.325 4.795 4.470 -0.000 0.000 0.271 50 S C 1.343 175.966 174.600 0.038 0.000 1.061 50 S CA 1.198 59.434 58.200 0.062 0.000 1.029 50 S CB -0.680 62.574 63.200 0.091 0.000 0.925 50 S HN 0.707 nan 8.310 nan 0.000 0.459 51 G N 2.572 111.386 108.800 0.024 0.000 3.909 51 G HA2 -0.396 3.563 3.960 -0.000 0.000 0.218 51 G HA3 -0.396 3.563 3.960 -0.000 0.000 0.218 51 G C 0.739 175.640 174.900 0.000 0.000 1.404 51 G CA 0.808 45.916 45.100 0.013 0.000 0.905 51 G HN 0.777 nan 8.290 nan 0.000 0.589 52 E N 0.514 120.708 120.200 -0.010 0.000 2.516 52 E HA 0.278 4.627 4.350 -0.000 0.000 0.199 52 E C 1.946 178.517 176.600 -0.048 0.000 1.069 52 E CA 1.320 57.698 56.400 -0.037 0.000 0.876 52 E CB 0.062 29.722 29.700 -0.067 0.000 0.843 52 E HN 0.642 nan 8.360 nan 0.000 0.530 53 M N -0.804 118.781 119.600 -0.024 0.000 2.346 53 M HA 0.207 4.687 4.480 -0.000 0.000 0.417 53 M C 0.749 177.055 176.300 0.010 0.000 1.015 53 M CA 0.690 55.982 55.300 -0.014 0.000 0.968 53 M CB 1.115 33.706 32.600 -0.015 0.000 1.859 53 M HN 0.265 nan 8.290 nan 0.000 0.623 54 G N 3.112 111.919 108.800 0.012 0.000 4.026 54 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.309 54 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.309 54 G C -0.044 174.872 174.900 0.026 0.000 1.411 54 G CA 0.497 45.607 45.100 0.017 0.000 1.037 54 G HN 0.680 nan 8.290 nan 0.000 0.687 55 R N 0.425 120.943 120.500 0.030 0.000 2.686 55 R HA 0.787 5.127 4.340 -0.000 0.000 0.286 55 R C -0.678 175.652 176.300 0.049 0.000 0.969 55 R CA -0.474 55.648 56.100 0.037 0.000 0.898 55 R CB 1.979 32.296 30.300 0.028 0.000 1.183 55 R HN 0.826 nan 8.270 nan 0.000 0.456 56 K N 0.482 120.918 120.400 0.060 0.000 2.509 56 K HA 0.518 4.838 4.320 -0.000 0.000 0.266 56 K C -1.480 175.159 176.600 0.064 0.000 0.987 56 K CA -0.925 55.407 56.287 0.075 0.000 0.868 56 K CB 1.120 33.689 32.500 0.115 0.000 1.421 56 K HN 0.441 nan 8.250 nan 0.000 0.444 57 D N -0.257 120.184 120.400 0.068 0.000 2.387 57 D HA 0.598 5.238 4.640 -0.000 0.000 0.255 57 D C -1.074 175.252 176.300 0.043 0.000 1.081 57 D CA -0.411 53.623 54.000 0.057 0.000 0.994 57 D CB 1.155 41.996 40.800 0.069 0.000 1.127 57 D HN 0.436 nan 8.370 nan 0.000 0.513 58 L N 0.794 122.035 121.223 0.029 0.000 2.543 58 L HA 0.514 4.854 4.340 -0.000 0.000 0.265 58 L C -1.859 175.015 176.870 0.007 0.000 0.945 58 L CA -0.275 54.569 54.840 0.006 0.000 0.869 58 L CB 1.362 43.416 42.059 -0.010 0.000 1.294 58 L HN 0.377 nan 8.230 nan 0.000 0.405 59 I N 4.363 124.932 120.570 -0.003 0.000 2.465 59 I HA 0.503 4.673 4.170 -0.000 0.000 0.291 59 I C -0.667 175.433 176.117 -0.029 0.000 1.014 59 I CA -0.688 60.608 61.300 -0.007 0.000 1.093 59 I CB 1.978 39.979 38.000 0.001 0.000 1.267 59 I HN 0.530 nan 8.210 nan 0.000 0.431 60 K N 7.225 127.603 120.400 -0.036 0.000 2.471 60 K HA 0.705 5.025 4.320 -0.000 0.000 0.252 60 K C -1.281 175.276 176.600 -0.071 0.000 0.938 60 K CA -0.531 55.721 56.287 -0.058 0.000 0.796 60 K CB 2.730 35.198 32.500 -0.053 0.000 1.161 60 K HN 0.461 nan 8.250 nan 0.000 0.425 61 I N 2.276 122.783 120.570 -0.104 0.000 2.447 61 I HA 0.218 4.388 4.170 -0.000 0.000 0.287 61 I C -0.156 175.852 176.117 -0.182 0.000 1.023 61 I CA -0.797 60.430 61.300 -0.122 0.000 1.083 61 I CB 1.888 39.817 38.000 -0.119 0.000 1.245 61 I HN 0.479 nan 8.210 nan 0.000 0.434 62 E N 4.739 124.844 120.200 -0.158 0.000 2.343 62 E HA 0.231 4.581 4.350 -0.000 0.000 0.269 62 E C -0.079 176.389 176.600 -0.221 0.000 1.047 62 E CA -0.329 55.957 56.400 -0.190 0.000 0.874 62 E CB 0.451 30.072 29.700 -0.131 0.000 1.033 62 E HN 0.583 nan 8.360 nan 0.000 0.409 63 N N 0.328 118.862 118.700 -0.277 0.000 2.693 63 N HA -0.171 4.569 4.740 -0.000 0.000 0.249 63 N C -1.061 174.272 175.510 -0.295 0.000 1.119 63 N CA 0.492 53.405 53.050 -0.227 0.000 0.717 63 N CB -0.692 37.750 38.487 -0.075 0.000 1.071 63 N HN 0.304 nan 8.380 nan 0.000 0.555 64 T N 0.314 114.536 114.554 -0.552 0.000 2.881 64 T HA 0.637 4.987 4.350 -0.000 0.000 0.290 64 T C -0.697 173.595 174.700 -0.680 0.000 1.000 64 T CA -0.391 61.471 62.100 -0.398 0.000 0.978 64 T CB 1.233 69.973 68.868 -0.215 0.000 0.997 64 T HN 0.075 nan 8.240 nan 0.000 0.443 65 F N 1.417 121.347 119.950 -0.034 0.000 2.593 65 F HA 0.719 5.246 4.527 -0.000 0.000 0.320 65 F C -0.451 175.324 175.800 -0.041 0.000 1.060 65 F CA -1.323 56.656 58.000 -0.036 0.000 0.940 65 F CB 1.501 40.483 39.000 -0.031 0.000 1.268 65 F HN 0.191 nan 8.300 nan 0.000 0.475 66 L N 1.731 123.045 121.223 0.150 0.000 2.376 66 L HA 0.465 4.805 4.340 -0.000 0.000 0.275 66 L C -0.077 176.820 176.870 0.045 0.000 0.987 66 L CA -0.826 54.044 54.840 0.050 0.000 0.828 66 L CB 1.951 44.003 42.059 -0.011 0.000 1.249 66 L HN 0.761 nan 8.230 nan 0.000 0.409 67 S N 0.617 116.329 115.700 0.021 0.000 2.596 67 S HA 0.041 4.511 4.470 -0.000 0.000 0.260 67 S C 0.982 175.581 174.600 -0.002 0.000 1.336 67 S CA -0.198 58.007 58.200 0.008 0.000 0.993 67 S CB 1.334 64.534 63.200 -0.000 0.000 0.923 67 S HN 0.811 nan 8.310 nan 0.000 0.567 68 E N 0.634 120.832 120.200 -0.002 0.000 2.058 68 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 68 E C 1.044 177.638 176.600 -0.009 0.000 0.997 68 E CA 1.865 58.263 56.400 -0.003 0.000 0.801 68 E CB -0.319 29.380 29.700 -0.001 0.000 0.746 68 E HN 0.748 nan 8.360 nan 0.000 0.450 69 D N 0.435 120.829 120.400 -0.010 0.000 2.104 69 D HA -0.198 4.442 4.640 -0.000 0.000 0.194 69 D C 2.069 178.350 176.300 -0.032 0.000 0.994 69 D CA 1.209 55.202 54.000 -0.010 0.000 0.830 69 D CB -0.372 40.425 40.800 -0.004 0.000 0.959 69 D HN 0.377 nan 8.370 nan 0.000 0.452 70 Q N 0.134 119.904 119.800 -0.051 0.000 2.124 70 Q HA -0.088 4.252 4.340 -0.000 0.000 0.202 70 Q C 2.373 178.295 176.000 -0.131 0.000 0.977 70 Q CA 0.819 56.556 55.803 -0.110 0.000 0.850 70 Q CB -0.006 28.673 28.738 -0.097 0.000 0.901 70 Q HN 0.186 nan 8.270 nan 0.000 0.429 71 V N 1.675 121.548 119.914 -0.069 0.000 2.358 71 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 71 V C 1.562 177.640 176.094 -0.028 0.000 1.047 71 V CA 1.813 64.084 62.300 -0.049 0.000 1.035 71 V CB -0.429 31.384 31.823 -0.016 0.000 0.658 71 V HN 0.319 nan 8.190 nan 0.000 0.452 72 D N -0.495 119.896 120.400 -0.014 0.000 2.218 72 D HA -0.153 4.487 4.640 -0.000 0.000 0.204 72 D C 2.263 178.581 176.300 0.031 0.000 0.976 72 D CA 0.756 54.762 54.000 0.011 0.000 0.853 72 D CB -0.196 40.612 40.800 0.013 0.000 0.939 72 D HN 0.367 nan 8.370 nan 0.000 0.481 73 Q N 0.168 119.966 119.800 -0.002 0.000 2.297 73 Q HA -0.064 4.276 4.340 -0.000 0.000 0.208 73 Q C 2.404 178.506 176.000 0.170 0.000 0.981 73 Q CA 0.432 56.265 55.803 0.050 0.000 0.876 73 Q CB -0.166 28.495 28.738 -0.128 0.000 0.921 73 Q HN 0.440 nan 8.270 nan 0.000 0.446 74 L N -0.472 120.803 121.223 0.086 0.000 2.240 74 L HA -0.039 4.301 4.340 -0.000 0.000 0.211 74 L C 2.374 179.386 176.870 0.237 0.000 1.106 74 L CA 0.532 55.498 54.840 0.210 0.000 0.793 74 L CB -0.652 41.463 42.059 0.092 0.000 0.927 74 L HN 0.062 nan 8.230 nan 0.000 0.446 75 A N 0.653 123.551 122.820 0.131 0.000 1.915 75 A HA -0.294 4.025 4.320 -0.000 0.000 0.220 75 A C 2.210 179.818 177.584 0.041 0.000 1.198 75 A CA 2.046 54.127 52.037 0.074 0.000 0.647 75 A CB -0.823 18.200 19.000 0.037 0.000 0.825 75 A HN 0.331 nan 8.150 nan 0.000 0.456 76 L N -2.306 118.928 121.223 0.018 0.000 2.187 76 L HA -0.161 4.179 4.340 -0.000 0.000 0.213 76 L C 2.037 178.663 176.870 -0.407 0.000 1.100 76 L CA 1.837 56.533 54.840 -0.240 0.000 0.765 76 L CB -0.359 41.467 42.059 -0.388 0.000 0.904 76 L HN 0.603 nan 8.230 nan 0.000 0.437 77 Y N -2.374 117.991 120.300 0.109 0.000 2.609 77 Y HA 0.492 5.042 4.550 0.000 0.000 0.281 77 Y C 1.166 177.117 175.900 0.086 0.000 1.132 77 Y CA -0.026 58.136 58.100 0.102 0.000 1.264 77 Y CB -0.204 38.325 38.460 0.115 0.000 1.325 77 Y HN -0.067 nan 8.280 nan 0.000 0.514 78 A N 2.064 125.034 122.820 0.250 0.000 2.842 78 A HA 0.401 4.721 4.320 -0.000 0.000 0.339 78 A C -2.057 175.596 177.584 0.114 0.000 1.177 78 A CA -1.301 50.833 52.037 0.161 0.000 0.797 78 A CB 0.196 19.290 19.000 0.158 0.000 1.094 78 A HN 0.030 nan 8.150 nan 0.000 0.474 79 P HA -0.185 nan 4.420 nan 0.000 0.216 79 P C 0.889 178.218 177.300 0.048 0.000 1.153 79 P CA 1.188 64.317 63.100 0.049 0.000 0.844 79 P CB 0.223 31.936 31.700 0.021 0.000 0.787 80 Q N 0.109 119.938 119.800 0.049 0.000 2.282 80 Q HA 0.261 4.601 4.340 -0.000 0.000 0.205 80 Q C 0.617 176.667 176.000 0.083 0.000 0.915 80 Q CA -0.280 55.548 55.803 0.042 0.000 0.949 80 Q CB -1.006 27.738 28.738 0.011 0.000 1.035 80 Q HN 0.074 nan 8.270 nan 0.000 0.484 81 A N 0.827 123.710 122.820 0.105 0.000 2.310 81 A HA 0.518 4.838 4.320 -0.000 0.000 0.260 81 A C -0.157 177.505 177.584 0.129 0.000 1.112 81 A CA 0.276 52.398 52.037 0.140 0.000 0.804 81 A CB 0.606 19.670 19.000 0.107 0.000 1.081 81 A HN 0.310 nan 8.150 nan 0.000 0.499 82 T N -0.266 114.356 114.554 0.112 0.000 3.011 82 T HA 0.488 4.838 4.350 -0.000 0.000 0.303 82 T C -1.327 173.384 174.700 0.018 0.000 0.997 82 T CA -0.430 61.715 62.100 0.076 0.000 1.007 82 T CB 0.538 69.476 68.868 0.117 0.000 1.017 82 T HN 0.633 nan 8.240 nan 0.000 0.443 83 V N 6.880 126.805 119.914 0.019 0.000 2.348 83 V HA 0.452 4.572 4.120 -0.000 0.000 0.270 83 V C 0.240 176.339 176.094 0.007 0.000 1.037 83 V CA -0.940 61.362 62.300 0.004 0.000 0.872 83 V CB 0.901 32.728 31.823 0.006 0.000 1.002 83 V HN 0.803 nan 8.190 nan 0.000 0.464 84 N N 4.802 123.498 118.700 -0.005 0.000 2.437 84 N HA 0.317 5.057 4.740 -0.000 0.000 0.259 84 N C -0.231 175.290 175.510 0.018 0.000 0.983 84 N CA -0.486 52.566 53.050 0.004 0.000 0.937 84 N CB 1.948 40.428 38.487 -0.012 0.000 1.122 84 N HN 0.547 nan 8.380 nan 0.000 0.499 85 R N 3.027 123.560 120.500 0.054 0.000 2.298 85 R HA 0.404 4.744 4.340 -0.000 0.000 0.310 85 R C -0.484 175.877 176.300 0.102 0.000 1.068 85 R CA -0.097 56.073 56.100 0.118 0.000 0.957 85 R CB 0.517 30.908 30.300 0.152 0.000 1.003 85 R HN 0.530 nan 8.270 nan 0.000 0.454 86 I N 3.112 123.742 120.570 0.100 0.000 2.509 86 I HA 0.295 4.465 4.170 -0.000 0.000 0.293 86 I C -0.720 175.458 176.117 0.102 0.000 1.020 86 I CA -0.634 60.702 61.300 0.059 0.000 1.088 86 I CB 2.091 40.079 38.000 -0.021 0.000 1.267 86 I HN 0.572 nan 8.210 nan 0.000 0.430 87 D N 5.247 125.693 120.400 0.077 0.000 2.947 87 D HA 0.163 4.802 4.640 -0.000 0.000 0.224 87 D C -0.450 175.874 176.300 0.040 0.000 1.230 87 D CA -0.387 53.657 54.000 0.074 0.000 0.871 87 D CB 1.720 42.584 40.800 0.106 0.000 1.671 87 D HN 0.566 nan 8.370 nan 0.000 0.507 88 N N 3.277 121.982 118.700 0.009 0.000 2.725 88 N HA -0.298 4.442 4.740 -0.000 0.000 0.251 88 N C -0.472 175.180 175.510 0.237 0.000 1.031 88 N CA 1.543 54.660 53.050 0.112 0.000 0.720 88 N CB -1.966 36.596 38.487 0.124 0.000 0.930 88 N HN 0.616 nan 8.380 nan 0.000 0.543 89 Y N -3.503 116.811 120.300 0.023 0.000 4.879 89 Y HA -0.342 4.208 4.550 -0.000 0.000 0.235 89 Y C 0.556 176.465 175.900 0.015 0.000 0.988 89 Y CA 1.615 59.724 58.100 0.014 0.000 1.960 89 Y CB -1.217 37.249 38.460 0.010 0.000 1.534 89 Y HN 0.367 nan 8.280 nan 0.000 0.550 90 E N 0.102 120.379 120.200 0.128 0.000 2.207 90 E HA 0.468 4.817 4.350 -0.000 0.000 0.270 90 E C -0.459 176.176 176.600 0.058 0.000 0.927 90 E CA -0.841 55.612 56.400 0.089 0.000 0.799 90 E CB 2.372 32.121 29.700 0.082 0.000 1.172 90 E HN -0.057 nan 8.360 nan 0.000 0.404 91 V N 4.585 124.528 119.914 0.048 0.000 2.352 91 V HA 0.005 4.125 4.120 -0.000 0.000 0.253 91 V C 1.001 177.118 176.094 0.039 0.000 1.083 91 V CA 0.151 62.474 62.300 0.038 0.000 0.993 91 V CB -0.035 31.805 31.823 0.029 0.000 1.111 91 V HN 0.546 nan 8.190 nan 0.000 0.490 92 V N 4.234 124.175 119.914 0.045 0.000 3.506 92 V HA 0.584 4.704 4.120 -0.000 0.000 0.263 92 V C 0.868 176.980 176.094 0.031 0.000 1.203 92 V CA 0.925 63.247 62.300 0.036 0.000 1.133 92 V CB -0.525 31.319 31.823 0.036 0.000 0.802 92 V HN 0.880 nan 8.190 nan 0.000 0.459 93 G N -0.251 108.572 108.800 0.038 0.000 2.746 93 G HA2 0.608 4.568 3.960 -0.000 0.000 0.297 93 G HA3 0.608 4.568 3.960 -0.000 0.000 0.297 93 G C -1.601 173.319 174.900 0.032 0.000 1.426 93 G CA -0.811 44.308 45.100 0.032 0.000 0.989 93 G HN 0.159 nan 8.290 nan 0.000 0.520 94 K N 0.618 121.034 120.400 0.027 0.000 2.578 94 K HA 0.624 4.943 4.320 -0.000 0.000 0.250 94 K C -0.578 176.038 176.600 0.026 0.000 0.955 94 K CA -0.542 55.761 56.287 0.027 0.000 0.825 94 K CB 1.642 34.159 32.500 0.028 0.000 1.151 94 K HN 0.766 nan 8.250 nan 0.000 0.432 95 S N 2.687 118.403 115.700 0.027 0.000 2.595 95 S HA 0.618 5.088 4.470 -0.000 0.000 0.281 95 S C -1.041 173.577 174.600 0.030 0.000 1.117 95 S CA -1.057 57.158 58.200 0.025 0.000 0.873 95 S CB 2.215 65.427 63.200 0.020 0.000 1.108 95 S HN 0.646 nan 8.310 nan 0.000 0.477 96 R N 1.159 121.676 120.500 0.029 0.000 2.621 96 R HA 0.572 4.912 4.340 -0.000 0.000 0.292 96 R C -2.881 173.435 176.300 0.028 0.000 0.969 96 R CA -2.095 54.026 56.100 0.035 0.000 0.887 96 R CB 1.535 31.858 30.300 0.039 0.000 1.180 96 R HN 0.560 nan 8.270 nan 0.000 0.450 97 P HA 0.014 nan 4.420 nan 0.000 0.267 97 P C -1.168 176.146 177.300 0.024 0.000 1.209 97 P CA 0.019 63.136 63.100 0.028 0.000 0.763 97 P CB 1.154 32.879 31.700 0.042 0.000 0.816 98 S N 3.354 119.064 115.700 0.018 0.000 2.482 98 S HA 0.323 4.793 4.470 -0.000 0.000 0.303 98 S C -0.054 174.553 174.600 0.011 0.000 1.091 98 S CA -1.104 57.103 58.200 0.011 0.000 1.057 98 S CB 1.065 64.270 63.200 0.008 0.000 1.031 98 S HN 0.309 nan 8.310 nan 0.000 0.485 99 L N 4.437 125.662 121.223 0.004 0.000 2.776 99 L HA 0.145 4.484 4.340 -0.000 0.000 0.283 99 L C -1.832 175.043 176.870 0.010 0.000 1.194 99 L CA -0.250 54.590 54.840 0.001 0.000 0.947 99 L CB -0.368 41.683 42.059 -0.014 0.000 1.255 99 L HN 0.590 nan 8.230 nan 0.000 0.481 100 P HA 0.112 nan 4.420 nan 0.000 0.277 100 P C -0.272 177.047 177.300 0.031 0.000 1.240 100 P CA -0.479 62.640 63.100 0.030 0.000 0.798 100 P CB 0.656 32.386 31.700 0.050 0.000 0.979 101 E N 2.257 122.474 120.200 0.028 0.000 2.482 101 E HA -0.043 4.307 4.350 -0.000 0.000 0.196 101 E C 0.529 177.155 176.600 0.044 0.000 1.047 101 E CA 0.103 56.520 56.400 0.027 0.000 0.869 101 E CB -0.017 29.692 29.700 0.016 0.000 0.836 101 E HN 0.482 nan 8.360 nan 0.000 0.520 102 R N -0.136 120.401 120.500 0.062 0.000 2.753 102 R HA 0.478 4.818 4.340 -0.000 0.000 0.272 102 R C -1.703 174.674 176.300 0.129 0.000 1.034 102 R CA -0.820 55.337 56.100 0.094 0.000 0.869 102 R CB 0.611 30.950 30.300 0.065 0.000 1.264 102 R HN -0.010 nan 8.270 nan 0.000 0.481 103 I N 1.576 122.264 120.570 0.197 0.000 2.436 103 I HA 0.387 4.557 4.170 -0.000 0.000 0.289 103 I C -1.071 175.210 176.117 0.274 0.000 1.010 103 I CA -0.815 60.631 61.300 0.243 0.000 1.098 103 I CB 2.153 40.319 38.000 0.276 0.000 1.266 103 I HN 0.541 nan 8.210 nan 0.000 0.434 104 D N 4.455 124.984 120.400 0.216 0.000 2.419 104 D HA 0.453 5.092 4.640 -0.000 0.000 0.234 104 D C 0.457 176.872 176.300 0.191 0.000 1.014 104 D CA -0.298 53.807 54.000 0.176 0.000 0.919 104 D CB 1.223 42.086 40.800 0.105 0.000 1.366 104 D HN 0.547 nan 8.370 nan 0.000 0.490 105 N N -0.714 118.082 118.700 0.160 0.000 2.308 105 N HA -0.258 4.482 4.740 -0.000 0.000 0.217 105 N C 1.505 177.103 175.510 0.145 0.000 0.387 105 N CA 1.789 54.922 53.050 0.139 0.000 4.100 105 N CB -0.999 37.559 38.487 0.119 0.000 0.810 105 N HN 0.254 nan 8.380 nan 0.000 0.245 106 V N 2.380 122.389 119.914 0.158 0.000 2.287 106 V HA -0.139 3.981 4.120 -0.000 0.000 0.248 106 V C 1.673 177.818 176.094 0.084 0.000 1.053 106 V CA 1.726 64.077 62.300 0.084 0.000 1.027 106 V CB -0.344 31.509 31.823 0.050 0.000 0.646 106 V HN 0.200 nan 8.190 nan 0.000 0.447 107 L N -0.734 120.597 121.223 0.180 0.000 2.431 107 L HA 0.465 4.805 4.340 -0.000 0.000 0.260 107 L C -0.487 176.550 176.870 0.279 0.000 1.098 107 L CA -0.404 54.530 54.840 0.158 0.000 0.800 107 L CB 1.192 43.264 42.059 0.022 0.000 1.210 107 L HN -0.099 nan 8.230 nan 0.000 0.465 108 V N 0.127 120.158 119.914 0.193 0.000 2.540 108 V HA 0.170 4.290 4.120 -0.000 0.000 0.302 108 V C -0.191 176.097 176.094 0.322 0.000 1.035 108 V CA -0.773 61.686 62.300 0.266 0.000 0.873 108 V CB 1.870 33.779 31.823 0.143 0.000 0.992 108 V HN 0.905 nan 8.190 nan 0.000 0.428 109 C N 8.512 128.127 119.300 0.526 0.000 2.648 109 C HA 0.257 4.717 4.460 -0.000 0.000 0.419 109 C C -0.051 175.058 174.990 0.199 0.000 1.352 109 C CA -0.816 58.473 59.018 0.452 0.000 1.816 109 C CB 0.446 28.379 27.740 0.322 0.000 2.598 109 C HN 0.844 nan 8.230 nan 0.000 0.598 110 P HA -0.086 nan 4.420 nan 0.000 0.225 110 P C 0.114 177.323 177.300 -0.151 0.000 1.156 110 P CA 0.795 63.688 63.100 -0.346 0.000 0.787 110 P CB -0.209 31.029 31.700 -0.769 0.000 0.802 111 N N 1.348 120.048 118.700 0.001 0.000 2.406 111 N HA -0.012 4.728 4.740 -0.000 0.000 0.265 111 N C 1.179 176.865 175.510 0.295 0.000 1.203 111 N CA 0.292 53.470 53.050 0.214 0.000 0.945 111 N CB 0.240 38.940 38.487 0.355 0.000 1.165 111 N HN -0.043 nan 8.380 nan 0.000 0.485 112 S N 2.832 118.631 115.700 0.165 0.000 2.419 112 S HA -0.190 4.280 4.470 -0.000 0.000 0.235 112 S C 1.291 176.005 174.600 0.190 0.000 1.019 112 S CA 1.015 59.283 58.200 0.114 0.000 0.982 112 S CB -0.249 62.959 63.200 0.015 0.000 0.789 112 S HN 0.660 nan 8.310 nan 0.000 0.490 113 N N 0.333 119.130 118.700 0.163 0.000 2.314 113 N HA 0.142 4.882 4.740 -0.000 0.000 0.200 113 N C -0.202 175.373 175.510 0.108 0.000 1.135 113 N CA -0.237 52.886 53.050 0.121 0.000 0.835 113 N CB -0.079 38.460 38.487 0.086 0.000 0.989 113 N HN 0.523 nan 8.380 nan 0.000 0.478 114 C N 0.136 119.510 119.300 0.123 0.000 2.593 114 C HA 0.237 4.697 4.460 -0.000 0.000 0.409 114 C C 2.092 177.015 174.990 -0.113 0.000 1.304 114 C CA -0.758 58.246 59.018 -0.023 0.000 2.007 114 C CB -0.962 26.695 27.740 -0.140 0.000 2.614 114 C HN 0.504 nan 8.230 nan 0.000 0.585 115 I N 4.588 125.085 120.570 -0.122 0.000 2.916 115 I HA -0.087 4.083 4.170 -0.000 0.000 0.267 115 I C 2.398 178.332 176.117 -0.304 0.000 1.263 115 I CA 2.001 63.201 61.300 -0.166 0.000 1.471 115 I CB -0.042 37.868 38.000 -0.150 0.000 1.089 115 I HN 0.893 nan 8.210 nan 0.000 0.468 116 S N -1.314 114.120 115.700 -0.443 0.000 2.453 116 S HA -0.188 4.282 4.470 -0.000 0.000 0.231 116 S C 1.878 176.302 174.600 -0.293 0.000 1.005 116 S CA 1.112 59.012 58.200 -0.500 0.000 0.949 116 S CB -0.955 61.968 63.200 -0.461 0.000 0.774 116 S HN 0.646 nan 8.310 nan 0.000 0.510 117 H N 1.076 120.097 119.070 -0.081 0.000 2.436 117 H HA 0.351 4.907 4.556 -0.000 0.000 0.294 117 H C 2.370 177.666 175.328 -0.052 0.000 1.048 117 H CA 0.962 56.982 56.048 -0.046 0.000 1.353 117 H CB -0.055 29.693 29.762 -0.023 0.000 1.414 117 H HN 0.596 nan 8.280 nan 0.000 0.536 118 A N 0.348 123.190 122.820 0.036 0.000 1.997 118 A HA 0.037 4.357 4.320 -0.000 0.000 0.212 118 A C 0.895 178.457 177.584 -0.036 0.000 1.178 118 A CA 0.198 52.236 52.037 0.003 0.000 0.698 118 A CB 0.483 19.483 19.000 0.000 0.000 0.842 118 A HN 0.114 nan 8.150 nan 0.000 0.458 119 E N 0.381 120.529 120.200 -0.087 0.000 2.280 119 E HA 0.295 4.645 4.350 -0.000 0.000 0.264 119 E C -2.423 174.122 176.600 -0.091 0.000 1.064 119 E CA -2.194 54.147 56.400 -0.098 0.000 0.900 119 E CB 0.324 29.936 29.700 -0.146 0.000 1.123 119 E HN 0.107 nan 8.360 nan 0.000 0.418 120 P HA 0.068 nan 4.420 nan 0.000 0.230 120 P C -0.467 176.807 177.300 -0.043 0.000 1.791 120 P CA 0.037 63.112 63.100 -0.041 0.000 1.020 120 P CB -0.320 31.365 31.700 -0.024 0.000 1.977 121 V N -2.012 117.860 119.914 -0.070 0.000 2.962 121 V HA 0.605 4.725 4.120 -0.000 0.000 0.313 121 V C 0.007 176.102 176.094 0.002 0.000 1.099 121 V CA -1.010 61.268 62.300 -0.037 0.000 0.971 121 V CB 1.859 33.614 31.823 -0.115 0.000 1.028 121 V HN 0.057 nan 8.190 nan 0.000 0.430 122 S N 2.312 118.052 115.700 0.065 0.000 2.565 122 S HA 0.509 4.979 4.470 -0.000 0.000 0.274 122 S C 0.540 175.207 174.600 0.111 0.000 1.309 122 S CA -0.103 58.142 58.200 0.076 0.000 1.043 122 S CB 1.104 64.348 63.200 0.074 0.000 0.939 122 S HN 1.381 nan 8.310 nan 0.000 0.504 123 S N 1.850 117.604 115.700 0.089 0.000 2.584 123 S HA 0.500 4.970 4.470 -0.000 0.000 0.270 123 S C 0.003 174.585 174.600 -0.031 0.000 1.346 123 S CA -0.586 57.638 58.200 0.039 0.000 1.018 123 S CB 0.898 64.186 63.200 0.147 0.000 0.899 123 S HN 0.614 nan 8.310 nan 0.000 0.542 124 S N 0.890 116.388 115.700 -0.336 0.000 2.592 124 S HA 0.644 5.114 4.470 -0.000 0.000 0.275 124 S C -1.910 172.331 174.600 -0.597 0.000 1.169 124 S CA -0.800 57.233 58.200 -0.279 0.000 0.958 124 S CB 0.164 63.236 63.200 -0.213 0.000 1.095 124 S HN 0.598 nan 8.310 nan 0.000 0.471 125 F N 2.320 122.301 119.950 0.052 0.000 2.556 125 F HA 0.746 5.273 4.527 -0.000 0.000 0.314 125 F C 0.462 176.284 175.800 0.036 0.000 1.106 125 F CA -0.747 57.288 58.000 0.059 0.000 0.911 125 F CB 1.953 41.014 39.000 0.101 0.000 1.190 125 F HN 0.707 nan 8.300 nan 0.000 0.448 126 A N 2.025 124.954 122.820 0.180 0.000 2.354 126 A HA 0.682 5.002 4.320 -0.000 0.000 0.269 126 A C -0.727 176.929 177.584 0.119 0.000 1.109 126 A CA -0.490 51.608 52.037 0.102 0.000 0.800 126 A CB 0.452 19.482 19.000 0.049 0.000 1.045 126 A HN 0.564 nan 8.150 nan 0.000 0.489 127 V N 2.917 122.879 119.914 0.079 0.000 2.394 127 V HA 0.567 4.687 4.120 -0.000 0.000 0.282 127 V C 0.345 176.453 176.094 0.024 0.000 1.031 127 V CA -0.438 61.894 62.300 0.055 0.000 0.881 127 V CB 1.074 32.923 31.823 0.043 0.000 0.982 127 V HN 0.929 nan 8.190 nan 0.000 0.451 128 R N 3.377 123.883 120.500 0.011 0.000 2.502 128 R HA 0.473 4.813 4.340 -0.000 0.000 0.300 128 R C -0.640 175.646 176.300 -0.023 0.000 0.984 128 R CA -0.941 55.156 56.100 -0.004 0.000 0.882 128 R CB 1.221 31.522 30.300 0.002 0.000 1.180 128 R HN 0.580 nan 8.270 nan 0.000 0.444 129 K N 3.912 124.294 120.400 -0.030 0.000 2.278 129 K HA 0.082 4.402 4.320 -0.000 0.000 0.289 129 K C 0.718 177.300 176.600 -0.031 0.000 1.080 129 K CA 0.194 56.455 56.287 -0.043 0.000 0.934 129 K CB 0.513 32.989 32.500 -0.039 0.000 1.093 129 K HN 0.616 nan 8.250 nan 0.000 0.459 130 R N 2.709 123.191 120.500 -0.030 0.000 2.057 130 R HA 0.065 4.405 4.340 -0.000 0.000 0.224 130 R C 0.317 176.607 176.300 -0.016 0.000 1.136 130 R CA 1.441 57.530 56.100 -0.018 0.000 0.968 130 R CB 0.179 30.474 30.300 -0.010 0.000 0.863 130 R HN 0.712 nan 8.270 nan 0.000 0.433 131 A N -0.163 122.646 122.820 -0.019 0.000 2.532 131 A HA -0.070 4.250 4.320 -0.000 0.000 0.140 131 A C 0.604 178.178 177.584 -0.017 0.000 1.501 131 A CA 0.234 52.262 52.037 -0.015 0.000 2.471 131 A CB -0.648 18.348 19.000 -0.007 0.000 2.540 131 A HN 0.380 nan 8.150 nan 0.000 1.089 132 N N 1.466 120.162 118.700 -0.006 0.000 2.272 132 N HA 0.071 4.810 4.740 -0.000 0.000 0.185 132 N C 0.306 175.812 175.510 -0.007 0.000 1.014 132 N CA 2.082 55.131 53.050 -0.001 0.000 0.870 132 N CB -0.313 38.181 38.487 0.012 0.000 0.975 132 N HN 0.826 nan 8.380 nan 0.000 0.433 133 D N -1.450 118.939 120.400 -0.017 0.000 2.895 133 D HA 0.385 5.025 4.640 -0.000 0.000 0.320 133 D C -1.162 175.067 176.300 -0.117 0.000 1.249 133 D CA -0.864 53.096 54.000 -0.067 0.000 0.997 133 D CB 0.642 41.481 40.800 0.065 0.000 1.430 133 D HN -0.034 nan 8.370 nan 0.000 0.558 134 I N 0.346 120.768 120.570 -0.247 0.000 2.377 134 I HA 0.606 4.776 4.170 -0.000 0.000 0.293 134 I C -0.227 175.869 176.117 -0.035 0.000 0.987 134 I CA -1.070 60.124 61.300 -0.178 0.000 1.185 134 I CB 1.654 39.479 38.000 -0.292 0.000 1.341 134 I HN 0.585 nan 8.210 nan 0.000 0.455 135 A N 7.658 130.476 122.820 -0.003 0.000 2.305 135 A HA 0.770 5.090 4.320 -0.000 0.000 0.322 135 A C -0.683 176.935 177.584 0.057 0.000 1.187 135 A CA -0.491 51.568 52.037 0.038 0.000 0.825 135 A CB 0.617 19.627 19.000 0.016 0.000 1.164 135 A HN 0.697 nan 8.150 nan 0.000 0.498 136 L N 2.458 123.741 121.223 0.100 0.000 2.294 136 L HA 0.442 4.782 4.340 -0.000 0.000 0.283 136 L C 0.144 177.165 176.870 0.251 0.000 1.015 136 L CA -0.380 54.555 54.840 0.159 0.000 0.831 136 L CB 1.497 43.584 42.059 0.048 0.000 1.217 136 L HN 0.764 nan 8.230 nan 0.000 0.420 137 K N 3.276 123.814 120.400 0.230 0.000 2.281 137 K HA 0.280 4.600 4.320 -0.000 0.000 0.272 137 K C -0.439 176.304 176.600 0.239 0.000 1.048 137 K CA -0.530 55.860 56.287 0.172 0.000 0.898 137 K CB 1.273 33.805 32.500 0.053 0.000 1.128 137 K HN 0.656 nan 8.250 nan 0.000 0.460 138 C N 4.867 124.343 119.300 0.293 0.000 2.642 138 C HA 0.037 4.497 4.460 -0.000 0.000 0.420 138 C C 1.847 176.772 174.990 -0.108 0.000 1.349 138 C CA 0.086 59.123 59.018 0.031 0.000 1.821 138 C CB -0.179 27.655 27.740 0.157 0.000 2.637 138 C HN 1.115 nan 8.230 nan 0.000 0.605 139 K N 2.836 123.057 120.400 -0.299 0.000 2.097 139 K HA -0.109 4.211 4.320 -0.000 0.000 0.205 139 K C 1.035 177.396 176.600 -0.400 0.000 1.050 139 K CA 1.934 57.996 56.287 -0.375 0.000 0.938 139 K CB -0.139 32.021 32.500 -0.566 0.000 0.718 139 K HN 0.888 nan 8.250 nan 0.000 0.442 140 Y N 0.109 120.338 120.300 -0.120 0.000 2.177 140 Y HA -0.131 4.419 4.550 -0.000 0.000 0.291 140 Y C 2.701 178.573 175.900 -0.046 0.000 1.117 140 Y CA 0.571 58.620 58.100 -0.085 0.000 1.114 140 Y CB -0.885 37.507 38.460 -0.114 0.000 1.017 140 Y HN 0.091 nan 8.280 nan 0.000 0.505 141 C N -0.145 119.234 119.300 0.132 0.000 2.418 141 C HA -0.222 4.238 4.460 -0.000 0.000 0.280 141 C C 1.526 176.551 174.990 0.059 0.000 1.223 141 C CA 2.075 61.160 59.018 0.111 0.000 1.736 141 C CB -0.870 26.979 27.740 0.180 0.000 2.056 141 C HN 0.716 nan 8.230 nan 0.000 0.459 142 E N -1.892 118.327 120.200 0.031 0.000 4.217 142 E HA -0.175 4.175 4.350 -0.000 0.000 0.365 142 E C -0.117 176.462 176.600 -0.035 0.000 0.647 142 E CA 0.507 56.904 56.400 -0.006 0.000 1.399 142 E CB -1.310 28.384 29.700 -0.009 0.000 1.766 142 E HN 0.683 nan 8.360 nan 0.000 0.394 143 K N 1.449 121.825 120.400 -0.040 0.000 2.172 143 K HA 0.290 4.610 4.320 -0.000 0.000 0.276 143 K C 0.153 176.494 176.600 -0.431 0.000 1.013 143 K CA -0.172 55.985 56.287 -0.217 0.000 0.913 143 K CB 0.981 33.378 32.500 -0.171 0.000 1.055 143 K HN 0.164 nan 8.250 nan 0.000 0.461 144 E N 3.331 123.192 120.200 -0.565 0.000 2.199 144 E HA 0.394 4.744 4.350 -0.000 0.000 0.269 144 E C -1.210 174.971 176.600 -0.699 0.000 0.899 144 E CA -0.697 55.416 56.400 -0.478 0.000 0.772 144 E CB 0.917 30.521 29.700 -0.161 0.000 1.155 144 E HN 0.255 nan 8.360 nan 0.000 0.408 145 F N 0.759 120.744 119.950 0.059 0.000 2.618 145 F HA 0.404 4.931 4.527 0.000 0.000 0.332 145 F C 0.451 176.262 175.800 0.019 0.000 1.061 145 F CA -1.219 56.798 58.000 0.029 0.000 0.974 145 F CB 1.818 40.826 39.000 0.014 0.000 1.310 145 F HN 0.535 nan 8.300 nan 0.000 0.491 146 S N 0.159 115.986 115.700 0.212 0.000 2.565 146 S HA 0.095 4.565 4.470 -0.000 0.000 0.274 146 S C 1.141 175.828 174.600 0.144 0.000 1.309 146 S CA -0.406 57.893 58.200 0.166 0.000 1.043 146 S CB 0.479 63.759 63.200 0.132 0.000 0.939 146 S HN 0.856 nan 8.310 nan 0.000 0.504 147 H N 3.651 122.706 119.070 -0.024 0.000 2.431 147 H HA -0.168 4.388 4.556 -0.000 0.000 0.297 147 H C 1.167 176.449 175.328 -0.076 0.000 1.115 147 H CA 2.153 58.154 56.048 -0.079 0.000 1.277 147 H CB -0.992 28.704 29.762 -0.110 0.000 1.372 147 H HN 0.691 nan 8.280 nan 0.000 0.516 148 N N 0.804 119.119 118.700 -0.642 0.000 2.069 148 N HA -0.126 4.614 4.740 -0.000 0.000 0.191 148 N C 2.166 177.536 175.510 -0.233 0.000 1.031 148 N CA 1.583 54.320 53.050 -0.523 0.000 0.852 148 N CB -0.419 37.857 38.487 -0.352 0.000 1.018 148 N HN 0.336 nan 8.380 nan 0.000 0.423 149 V N 1.401 121.235 119.914 -0.134 0.000 2.951 149 V HA 0.018 4.138 4.120 -0.000 0.000 0.255 149 V C 0.533 176.538 176.094 -0.148 0.000 1.088 149 V CA 0.402 62.642 62.300 -0.101 0.000 1.109 149 V CB 0.065 31.867 31.823 -0.034 0.000 0.724 149 V HN -0.074 nan 8.190 nan 0.000 0.471 150 V N 3.541 123.354 119.914 -0.168 0.000 2.390 150 V HA 0.133 4.253 4.120 -0.000 0.000 0.260 150 V C 0.512 176.489 176.094 -0.194 0.000 1.043 150 V CA -0.296 61.854 62.300 -0.251 0.000 1.047 150 V CB 0.187 31.803 31.823 -0.344 0.000 1.066 150 V HN 0.251 nan 8.190 nan 0.000 0.481 151 L N 4.390 125.520 121.223 -0.154 0.000 2.468 151 L HA 0.541 4.881 4.340 -0.000 0.000 0.253 151 L C 0.638 177.469 176.870 -0.065 0.000 1.237 151 L CA 0.729 55.512 54.840 -0.096 0.000 0.823 151 L CB 0.359 42.370 42.059 -0.080 0.000 1.124 151 L HN 0.715 nan 8.230 nan 0.000 0.504 152 A N 0.801 123.593 122.820 -0.046 0.000 2.386 152 A HA 0.653 4.973 4.320 -0.000 0.000 0.311 152 A C -0.554 177.010 177.584 -0.034 0.000 1.068 152 A CA -0.834 51.182 52.037 -0.034 0.000 0.743 152 A CB 0.901 19.861 19.000 -0.066 0.000 1.258 152 A HN 0.753 nan 8.150 nan 0.000 0.429 153 N N 0.000 118.691 118.700 -0.015 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.040 53.050 -0.017 0.000 0.885 153 N CB 0.000 38.494 38.487 0.012 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667