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 1ecz_1_A DATA FIRST_RESID 1 DATA SEQUENCE AESVQPLEKI APYPQAEKGM KRQVIQLTPQ EDESTLKVEL LIGQTLEVDc DATA SEQUENCE NLHRLGGKLE NKTLEGWGYD YYVFDKVSSP VSTMMAcPDG KKEKKFVTAY DATA SEQUENCE LGDAGMLRYN SKLPIVVYTP DNVDVKYRVW KAEEKIDNAV VR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.596 177.584 0.021 0.000 1.274 1 A CA 0.000 52.050 52.037 0.022 0.000 0.836 1 A CB 0.000 19.011 19.000 0.018 0.000 0.831 2 E N 1.878 122.091 120.200 0.022 0.000 2.452 2 E HA -0.228 4.121 4.350 -0.001 0.000 0.155 2 E C 0.564 177.177 176.600 0.022 0.000 1.746 2 E CA 0.685 57.095 56.400 0.017 0.000 0.636 2 E CB -2.240 27.466 29.700 0.010 0.000 1.069 2 E HN 0.975 nan 8.360 nan 0.000 0.335 3 S N -0.045 115.671 115.700 0.026 0.000 2.434 3 S HA -0.234 4.235 4.470 -0.001 0.000 0.250 3 S C 1.031 175.651 174.600 0.033 0.000 1.102 3 S CA 1.465 59.683 58.200 0.030 0.000 1.104 3 S CB -0.061 63.159 63.200 0.034 0.000 0.957 3 S HN 0.641 nan 8.310 nan 0.000 0.456 4 V N 0.212 120.148 119.914 0.035 0.000 2.680 4 V HA 0.471 4.590 4.120 -0.001 0.000 0.309 4 V C -0.253 175.862 176.094 0.034 0.000 1.052 4 V CA -0.596 61.729 62.300 0.042 0.000 0.908 4 V CB 2.224 34.083 31.823 0.060 0.000 1.001 4 V HN 0.174 nan 8.190 nan 0.000 0.431 5 Q N 4.502 124.321 119.800 0.031 0.000 2.263 5 Q HA 0.419 4.759 4.340 -0.001 0.000 0.218 5 Q C -2.102 173.912 176.000 0.022 0.000 0.992 5 Q CA 0.175 55.992 55.803 0.022 0.000 0.844 5 Q CB -0.777 27.971 28.738 0.017 0.000 1.126 5 Q HN 0.657 nan 8.270 nan 0.000 0.547 6 P HA -0.110 nan 4.420 nan 0.000 0.255 6 P C 0.023 177.339 177.300 0.026 0.000 1.161 6 P CA 0.242 63.352 63.100 0.016 0.000 0.768 6 P CB 0.302 32.010 31.700 0.012 0.000 0.746 7 L N 4.571 125.810 121.223 0.028 0.000 2.081 7 L HA -0.222 4.118 4.340 -0.001 0.000 0.212 7 L C 1.902 178.824 176.870 0.085 0.000 1.080 7 L CA 1.974 56.853 54.840 0.066 0.000 0.754 7 L CB -0.600 41.476 42.059 0.028 0.000 0.893 7 L HN 0.330 nan 8.230 nan 0.000 0.433 8 E N 0.025 120.241 120.200 0.026 0.000 2.106 8 E HA -0.156 4.193 4.350 -0.001 0.000 0.192 8 E C 1.243 177.802 176.600 -0.069 0.000 0.984 8 E CA 0.817 57.201 56.400 -0.027 0.000 0.806 8 E CB -0.187 29.500 29.700 -0.022 0.000 0.750 8 E HN 0.536 nan 8.360 nan 0.000 0.458 9 K N 0.679 121.064 120.400 -0.026 0.000 3.277 9 K HA 0.196 4.516 4.320 -0.001 0.000 0.280 9 K C 0.989 177.582 176.600 -0.013 0.000 1.182 9 K CA 0.036 56.311 56.287 -0.019 0.000 1.219 9 K CB 0.258 32.763 32.500 0.009 0.000 1.373 9 K HN 0.114 nan 8.250 nan 0.000 0.392 10 I N -1.267 119.256 120.570 -0.078 0.000 4.199 10 I HA 0.121 4.290 4.170 -0.001 0.000 0.280 10 I C -0.403 175.465 176.117 -0.415 0.000 1.122 10 I CA -0.216 61.051 61.300 -0.054 0.000 1.318 10 I CB 1.009 39.085 38.000 0.127 0.000 1.737 10 I HN 0.075 nan 8.210 nan 0.000 0.428 11 A N 1.328 123.748 122.820 -0.667 0.000 2.594 11 A HA 0.541 4.860 4.320 -0.001 0.000 0.296 11 A C -2.630 174.325 177.584 -1.048 0.000 1.056 11 A CA -0.639 50.529 52.037 -1.448 0.000 0.693 11 A CB 0.752 18.583 19.000 -1.950 0.000 1.278 11 A HN -0.031 nan 8.150 nan 0.000 0.408 12 P HA 0.088 nan 4.420 nan 0.000 0.262 12 P C -0.738 176.365 177.300 -0.327 0.000 1.647 12 P CA 0.316 63.107 63.100 -0.515 0.000 0.865 12 P CB -0.939 30.523 31.700 -0.396 0.000 1.834 13 Y N 1.056 121.220 120.300 -0.227 0.000 2.632 13 Y HA 0.081 4.630 4.550 -0.001 0.000 0.329 13 Y C -1.192 174.646 175.900 -0.104 0.000 1.174 13 Y CA -1.819 56.212 58.100 -0.115 0.000 1.469 13 Y CB -1.163 37.268 38.460 -0.049 0.000 1.242 13 Y HN 0.199 nan 8.280 nan 0.000 0.540 14 P HA -0.085 nan 4.420 nan 0.000 0.266 14 P C -0.389 176.889 177.300 -0.037 0.000 1.186 14 P CA 0.164 63.194 63.100 -0.115 0.000 0.767 14 P CB 0.538 32.035 31.700 -0.338 0.000 0.820 15 Q N 1.106 120.888 119.800 -0.029 0.000 2.368 15 Q HA 0.385 4.724 4.340 -0.001 0.000 0.237 15 Q C 0.067 176.089 176.000 0.035 0.000 0.987 15 Q CA -0.359 55.459 55.803 0.024 0.000 0.896 15 Q CB 0.786 29.528 28.738 0.006 0.000 1.241 15 Q HN 0.503 nan 8.270 nan 0.000 0.485 16 A N 2.184 125.054 122.820 0.084 0.000 2.524 16 A HA 0.008 4.327 4.320 -0.001 0.000 0.250 16 A C 0.602 178.210 177.584 0.040 0.000 1.078 16 A CA 0.187 52.281 52.037 0.096 0.000 0.761 16 A CB -0.003 19.044 19.000 0.079 0.000 1.012 16 A HN 0.739 nan 8.150 nan 0.000 0.500 17 E N 1.421 121.638 120.200 0.028 0.000 4.517 17 E HA 0.172 4.521 4.350 -0.001 0.000 0.408 17 E C 0.143 176.754 176.600 0.019 0.000 1.456 17 E CA -0.451 55.953 56.400 0.007 0.000 2.449 17 E CB 0.278 29.973 29.700 -0.008 0.000 1.556 17 E HN 0.590 nan 8.360 nan 0.000 0.781 18 K N -0.395 120.013 120.400 0.014 0.000 2.292 18 K HA 0.279 4.598 4.320 -0.001 0.000 0.270 18 K C -0.583 176.030 176.600 0.022 0.000 1.062 18 K CA 0.524 56.821 56.287 0.016 0.000 0.916 18 K CB 0.504 33.010 32.500 0.010 0.000 1.166 18 K HN 0.683 nan 8.250 nan 0.000 0.458 19 G N 4.279 113.097 108.800 0.029 0.000 2.141 19 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.195 19 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.195 19 G C -0.432 174.498 174.900 0.050 0.000 1.012 19 G CA 0.206 45.326 45.100 0.034 0.000 0.696 19 G HN 0.654 nan 8.290 nan 0.000 0.508 20 M N -1.455 118.180 119.600 0.058 0.000 2.342 20 M HA 0.539 5.018 4.480 -0.001 0.000 0.276 20 M C -0.525 175.830 176.300 0.090 0.000 1.054 20 M CA -1.171 54.180 55.300 0.085 0.000 0.930 20 M CB 0.880 33.540 32.600 0.100 0.000 1.929 20 M HN 0.146 nan 8.290 nan 0.000 0.492 21 K N 1.483 121.936 120.400 0.087 0.000 2.362 21 K HA 0.669 4.988 4.320 -0.001 0.000 0.245 21 K C -0.626 176.018 176.600 0.074 0.000 1.040 21 K CA -1.058 55.269 56.287 0.067 0.000 0.961 21 K CB 1.277 33.798 32.500 0.035 0.000 1.252 21 K HN 0.800 nan 8.250 nan 0.000 0.503 22 R N 1.270 121.771 120.500 0.002 0.000 2.358 22 R HA 0.078 4.418 4.340 -0.001 0.000 0.309 22 R C -0.946 175.236 176.300 -0.196 0.000 1.026 22 R CA -0.445 55.567 56.100 -0.146 0.000 0.909 22 R CB 0.981 31.209 30.300 -0.119 0.000 1.153 22 R HN 0.605 nan 8.270 nan 0.000 0.515 23 Q N 3.065 122.734 119.800 -0.218 0.000 2.295 23 Q HA 0.198 4.538 4.340 -0.001 0.000 0.259 23 Q C -0.544 175.328 176.000 -0.212 0.000 0.976 23 Q CA -0.250 55.458 55.803 -0.159 0.000 0.923 23 Q CB 2.189 30.866 28.738 -0.102 0.000 1.185 23 Q HN 0.307 nan 8.270 nan 0.000 0.410 24 V N 5.397 125.213 119.914 -0.163 0.000 2.349 24 V HA 0.311 4.430 4.120 -0.001 0.000 0.284 24 V C -0.457 175.558 176.094 -0.132 0.000 1.014 24 V CA -0.609 61.584 62.300 -0.179 0.000 0.826 24 V CB 1.261 32.974 31.823 -0.184 0.000 1.009 24 V HN 0.578 nan 8.190 nan 0.000 0.431 25 I N 4.823 125.292 120.570 -0.168 0.000 2.321 25 I HA 0.463 4.632 4.170 -0.001 0.000 0.291 25 I C -0.007 175.963 176.117 -0.244 0.000 0.998 25 I CA -0.106 61.058 61.300 -0.227 0.000 1.227 25 I CB 1.534 39.294 38.000 -0.400 0.000 1.368 25 I HN 0.538 nan 8.210 nan 0.000 0.466 26 Q N 6.382 126.066 119.800 -0.194 0.000 2.357 26 Q HA 0.592 4.932 4.340 -0.001 0.000 0.266 26 Q C -1.508 174.389 176.000 -0.172 0.000 1.021 26 Q CA -0.351 55.359 55.803 -0.155 0.000 0.784 26 Q CB 1.147 29.840 28.738 -0.075 0.000 1.243 26 Q HN 0.585 nan 8.270 nan 0.000 0.465 27 L N 2.407 123.476 121.223 -0.256 0.000 2.305 27 L HA 0.412 4.751 4.340 -0.001 0.000 0.281 27 L C 0.667 177.516 176.870 -0.035 0.000 1.085 27 L CA -0.558 54.127 54.840 -0.257 0.000 0.813 27 L CB 1.357 42.973 42.059 -0.738 0.000 1.157 27 L HN 0.539 nan 8.230 nan 0.000 0.436 28 T N 4.544 119.158 114.554 0.100 0.000 2.946 28 T HA 0.129 4.478 4.350 -0.001 0.000 0.311 28 T C -2.226 172.602 174.700 0.213 0.000 1.063 28 T CA -0.946 61.236 62.100 0.137 0.000 1.139 28 T CB 0.454 69.401 68.868 0.132 0.000 0.994 28 T HN 0.392 nan 8.240 nan 0.000 0.547 29 P HA 0.237 nan 4.420 nan 0.000 0.282 29 P C -0.801 176.549 177.300 0.083 0.000 1.262 29 P CA -0.456 62.724 63.100 0.133 0.000 0.773 29 P CB 0.863 32.612 31.700 0.082 0.000 0.879 30 Q N 2.135 121.966 119.800 0.052 0.000 2.240 30 Q HA 0.258 4.598 4.340 -0.001 0.000 0.260 30 Q C 1.261 177.253 176.000 -0.015 0.000 1.018 30 Q CA -0.785 55.004 55.803 -0.022 0.000 0.898 30 Q CB 1.185 29.842 28.738 -0.135 0.000 1.301 30 Q HN 0.461 nan 8.270 nan 0.000 0.469 31 E N 0.313 120.499 120.200 -0.024 0.000 2.106 31 E HA -0.120 4.230 4.350 -0.001 0.000 0.192 31 E C -0.295 176.294 176.600 -0.017 0.000 0.984 31 E CA 0.935 57.327 56.400 -0.014 0.000 0.806 31 E CB 0.358 30.049 29.700 -0.014 0.000 0.750 31 E HN 0.333 nan 8.360 nan 0.000 0.458 32 D N -0.443 119.934 120.400 -0.039 0.000 2.602 32 D HA 0.100 4.739 4.640 -0.001 0.000 0.245 32 D C -0.704 175.551 176.300 -0.076 0.000 1.325 32 D CA -0.142 53.835 54.000 -0.038 0.000 0.952 32 D CB 1.056 41.839 40.800 -0.029 0.000 1.317 32 D HN -0.107 nan 8.370 nan 0.000 0.577 33 E N 0.979 121.150 120.200 -0.048 0.000 2.501 33 E HA 0.041 4.390 4.350 -0.001 0.000 0.201 33 E C 1.258 177.862 176.600 0.007 0.000 1.016 33 E CA 0.065 56.423 56.400 -0.070 0.000 0.920 33 E CB 0.584 30.320 29.700 0.059 0.000 1.023 33 E HN 0.386 nan 8.360 nan 0.000 0.474 34 S N 0.248 115.951 115.700 0.005 0.000 2.439 34 S HA -0.126 4.343 4.470 -0.001 0.000 0.224 34 S C 2.218 176.828 174.600 0.017 0.000 1.029 34 S CA 1.076 59.289 58.200 0.022 0.000 0.946 34 S CB -0.449 62.761 63.200 0.017 0.000 0.797 34 S HN 0.276 nan 8.310 nan 0.000 0.504 35 T N 0.705 115.258 114.554 -0.001 0.000 2.951 35 T HA 0.256 4.605 4.350 -0.001 0.000 0.268 35 T C 0.787 175.499 174.700 0.020 0.000 1.073 35 T CA 0.091 62.196 62.100 0.007 0.000 1.134 35 T CB -0.711 68.153 68.868 -0.006 0.000 0.884 35 T HN 0.335 nan 8.240 nan 0.000 0.479 36 L N 0.753 121.972 121.223 -0.007 0.000 2.439 36 L HA 0.581 4.920 4.340 -0.001 0.000 0.261 36 L C 0.235 177.181 176.870 0.128 0.000 1.153 36 L CA -0.628 54.223 54.840 0.018 0.000 0.808 36 L CB 0.765 42.701 42.059 -0.204 0.000 1.126 36 L HN 0.104 nan 8.230 nan 0.000 0.460 37 K N 0.374 120.900 120.400 0.209 0.000 2.532 37 K HA 0.585 4.905 4.320 -0.001 0.000 0.265 37 K C -1.832 174.942 176.600 0.290 0.000 0.948 37 K CA -0.628 55.777 56.287 0.197 0.000 0.842 37 K CB 3.011 35.562 32.500 0.085 0.000 1.392 37 K HN 0.235 nan 8.250 nan 0.000 0.436 38 V N 2.199 122.231 119.914 0.198 0.000 2.409 38 V HA 0.268 4.388 4.120 -0.001 0.000 0.291 38 V C -0.968 175.207 176.094 0.135 0.000 1.020 38 V CA -0.469 61.959 62.300 0.213 0.000 0.848 38 V CB 1.570 33.430 31.823 0.061 0.000 0.990 38 V HN 0.762 nan 8.190 nan 0.000 0.430 39 E N 6.358 126.715 120.200 0.262 0.000 2.130 39 E HA 0.349 4.698 4.350 -0.001 0.000 0.284 39 E C -0.975 175.714 176.600 0.147 0.000 1.018 39 E CA -0.475 56.030 56.400 0.175 0.000 0.817 39 E CB 0.903 30.833 29.700 0.383 0.000 1.078 39 E HN 0.647 nan 8.360 nan 0.000 0.396 40 L N 6.005 127.239 121.223 0.019 0.000 2.305 40 L HA 0.306 4.645 4.340 -0.001 0.000 0.281 40 L C -0.335 176.531 176.870 -0.007 0.000 1.085 40 L CA -0.476 54.354 54.840 -0.017 0.000 0.813 40 L CB 0.651 42.616 42.059 -0.157 0.000 1.157 40 L HN 0.522 nan 8.230 nan 0.000 0.436 41 L N 5.950 127.199 121.223 0.043 0.000 2.342 41 L HA 0.497 4.837 4.340 -0.001 0.000 0.276 41 L C -0.464 176.408 176.870 0.004 0.000 0.997 41 L CA -0.195 54.673 54.840 0.048 0.000 0.838 41 L CB 1.850 44.052 42.059 0.238 0.000 1.224 41 L HN 0.519 nan 8.230 nan 0.000 0.416 42 I N 3.223 123.672 120.570 -0.202 0.000 2.460 42 I HA 0.552 4.722 4.170 -0.001 0.000 0.277 42 I C 0.454 176.324 176.117 -0.413 0.000 1.057 42 I CA -0.105 60.989 61.300 -0.343 0.000 1.179 42 I CB 1.210 38.782 38.000 -0.713 0.000 1.329 42 I HN 0.703 nan 8.210 nan 0.000 0.478 43 G N 4.884 113.479 108.800 -0.342 0.000 2.911 43 G HA2 0.717 4.676 3.960 -0.001 0.000 0.299 43 G HA3 0.717 4.676 3.960 -0.001 0.000 0.299 43 G C -1.775 173.150 174.900 0.043 0.000 1.283 43 G CA -0.396 44.451 45.100 -0.422 0.000 0.805 43 G HN 0.442 nan 8.290 nan 0.000 0.548 44 Q N -0.662 119.176 119.800 0.063 0.000 2.295 44 Q HA 0.469 4.808 4.340 -0.001 0.000 0.268 44 Q C -1.407 174.745 176.000 0.252 0.000 1.010 44 Q CA -0.788 55.170 55.803 0.259 0.000 0.856 44 Q CB 1.486 30.311 28.738 0.146 0.000 1.349 44 Q HN 0.316 nan 8.270 nan 0.000 0.412 45 T N 4.216 118.937 114.554 0.278 0.000 2.765 45 T HA 0.228 4.577 4.350 -0.001 0.000 0.284 45 T C -0.006 174.743 174.700 0.082 0.000 0.946 45 T CA 0.426 62.629 62.100 0.171 0.000 1.185 45 T CB -0.344 68.575 68.868 0.085 0.000 0.887 45 T HN 0.344 nan 8.240 nan 0.000 0.532 46 L N 2.377 123.629 121.223 0.048 0.000 2.257 46 L HA 0.602 4.942 4.340 -0.001 0.000 0.257 46 L C 0.258 177.110 176.870 -0.030 0.000 1.033 46 L CA -1.143 53.699 54.840 0.004 0.000 0.835 46 L CB 1.949 43.999 42.059 -0.015 0.000 1.398 46 L HN 0.430 nan 8.230 nan 0.000 0.429 47 E N 1.083 121.257 120.200 -0.044 0.000 2.114 47 E HA 0.498 4.847 4.350 -0.001 0.000 0.266 47 E C -1.103 175.434 176.600 -0.104 0.000 0.896 47 E CA -0.484 55.882 56.400 -0.056 0.000 0.750 47 E CB 1.483 31.167 29.700 -0.027 0.000 1.121 47 E HN 0.427 nan 8.360 nan 0.000 0.413 48 V N 0.810 120.621 119.914 -0.171 0.000 3.182 48 V HA 0.592 4.712 4.120 -0.001 0.000 0.311 48 V C -0.040 175.983 176.094 -0.119 0.000 1.221 48 V CA -0.656 61.473 62.300 -0.285 0.000 1.060 48 V CB 1.467 32.756 31.823 -0.890 0.000 1.164 48 V HN 0.687 nan 8.190 nan 0.000 0.466 49 D N -0.097 120.291 120.400 -0.020 0.000 2.350 49 D HA 0.154 4.793 4.640 -0.001 0.000 0.272 49 D C 1.528 177.866 176.300 0.062 0.000 1.204 49 D CA 0.773 54.802 54.000 0.049 0.000 1.124 49 D CB -0.476 40.377 40.800 0.088 0.000 1.189 49 D HN 0.906 nan 8.370 nan 0.000 0.556 50 c N -0.547 118.098 118.600 0.075 0.000 2.505 50 c HA 0.152 4.721 4.570 -0.001 0.000 0.279 50 c C 0.936 175.077 174.090 0.086 0.000 1.316 50 c CA 0.317 56.683 56.329 0.061 0.000 1.720 50 c CB -1.818 40.717 42.510 0.041 0.000 2.050 50 c HN 0.669 nan 8.230 nan 0.000 0.493 51 N N 3.007 121.773 118.700 0.110 0.000 2.453 51 N HA 0.311 5.051 4.740 -0.001 0.000 0.253 51 N C -0.095 175.524 175.510 0.182 0.000 1.252 51 N CA -0.262 52.840 53.050 0.087 0.000 0.917 51 N CB 0.166 38.658 38.487 0.008 0.000 1.117 51 N HN 0.798 nan 8.380 nan 0.000 0.442 52 L N -1.343 119.942 121.223 0.102 0.000 2.417 52 L HA 0.487 4.826 4.340 -0.001 0.000 0.268 52 L C -0.784 176.167 176.870 0.135 0.000 1.158 52 L CA -0.598 54.334 54.840 0.153 0.000 0.819 52 L CB 0.423 42.514 42.059 0.053 0.000 1.112 52 L HN 0.617 nan 8.230 nan 0.000 0.458 53 H N 1.695 120.758 119.070 -0.011 0.000 2.690 53 H HA 0.653 5.208 4.556 -0.001 0.000 0.368 53 H C -0.982 174.334 175.328 -0.019 0.000 1.150 53 H CA -0.768 55.274 56.048 -0.011 0.000 1.174 53 H CB 1.718 31.478 29.762 -0.004 0.000 1.684 53 H HN 0.557 nan 8.280 nan 0.000 0.538 54 R N 2.169 122.720 120.500 0.085 0.000 2.561 54 R HA 0.354 4.694 4.340 -0.001 0.000 0.297 54 R C -1.322 175.016 176.300 0.062 0.000 0.969 54 R CA -1.094 55.034 56.100 0.047 0.000 0.879 54 R CB 1.732 32.038 30.300 0.010 0.000 1.178 54 R HN 0.488 nan 8.270 nan 0.000 0.445 55 L N 2.445 123.704 121.223 0.060 0.000 2.375 55 L HA 0.517 4.856 4.340 -0.001 0.000 0.271 55 L C 0.079 177.028 176.870 0.131 0.000 1.107 55 L CA 0.244 55.138 54.840 0.089 0.000 0.806 55 L CB 1.468 43.572 42.059 0.075 0.000 1.146 55 L HN 0.747 nan 8.230 nan 0.000 0.447 56 G N 1.401 110.276 108.800 0.126 0.000 2.412 56 G HA2 0.637 4.597 3.960 -0.001 0.000 0.318 56 G HA3 0.637 4.597 3.960 -0.001 0.000 0.318 56 G C -0.555 174.403 174.900 0.095 0.000 1.146 56 G CA -0.079 45.082 45.100 0.102 0.000 0.882 56 G HN 1.148 nan 8.290 nan 0.000 0.501 57 G N -0.095 108.715 108.800 0.017 0.000 2.277 57 G HA2 0.329 4.289 3.960 -0.001 0.000 0.272 57 G HA3 0.329 4.289 3.960 -0.001 0.000 0.272 57 G C -1.055 173.800 174.900 -0.076 0.000 1.692 57 G CA -0.822 44.111 45.100 -0.279 0.000 0.926 57 G HN 0.714 nan 8.290 nan 0.000 0.720 58 K N 1.172 121.463 120.400 -0.181 0.000 2.185 58 K HA 0.703 5.023 4.320 -0.001 0.000 0.269 58 K C -0.728 175.930 176.600 0.096 0.000 0.987 58 K CA -0.918 55.370 56.287 0.002 0.000 0.865 58 K CB 1.414 33.905 32.500 -0.015 0.000 1.090 58 K HN 0.461 nan 8.250 nan 0.000 0.450 59 L N 4.685 126.030 121.223 0.204 0.000 2.282 59 L HA 0.307 4.646 4.340 -0.001 0.000 0.288 59 L C -1.091 175.883 176.870 0.174 0.000 1.033 59 L CA 0.162 55.156 54.840 0.256 0.000 0.807 59 L CB 1.093 43.288 42.059 0.227 0.000 1.209 59 L HN 0.747 nan 8.230 nan 0.000 0.423 60 E N 3.532 123.845 120.200 0.188 0.000 2.224 60 E HA 0.316 4.666 4.350 -0.001 0.000 0.265 60 E C -1.037 175.648 176.600 0.141 0.000 0.878 60 E CA -0.809 55.670 56.400 0.132 0.000 0.759 60 E CB 1.291 31.040 29.700 0.082 0.000 1.164 60 E HN 0.523 nan 8.360 nan 0.000 0.414 61 N N 3.466 122.217 118.700 0.085 0.000 2.497 61 N HA 0.070 4.809 4.740 -0.001 0.000 0.268 61 N C -1.095 174.300 175.510 -0.192 0.000 1.171 61 N CA 0.123 53.135 53.050 -0.064 0.000 0.948 61 N CB 0.688 39.137 38.487 -0.064 0.000 1.069 61 N HN 0.475 nan 8.380 nan 0.000 0.460 62 K N 1.993 122.136 120.400 -0.428 0.000 2.541 62 K HA 0.168 4.487 4.320 -0.001 0.000 0.250 62 K C -0.655 175.429 176.600 -0.861 0.000 0.950 62 K CA -0.646 55.286 56.287 -0.591 0.000 0.805 62 K CB 1.982 34.133 32.500 -0.582 0.000 1.166 62 K HN 0.428 nan 8.250 nan 0.000 0.430 63 T N 1.799 116.095 114.554 -0.430 0.000 2.899 63 T HA 0.266 4.616 4.350 -0.001 0.000 0.284 63 T C -0.590 174.051 174.700 -0.098 0.000 1.004 63 T CA -0.585 61.375 62.100 -0.232 0.000 1.043 63 T CB 0.399 69.215 68.868 -0.087 0.000 1.013 63 T HN 0.274 nan 8.240 nan 0.000 0.518 64 L N 5.536 126.816 121.223 0.095 0.000 2.282 64 L HA 0.305 4.644 4.340 -0.001 0.000 0.287 64 L C 0.572 177.541 176.870 0.165 0.000 1.075 64 L CA -0.288 54.654 54.840 0.169 0.000 0.839 64 L CB 0.019 42.144 42.059 0.110 0.000 1.219 64 L HN 0.696 nan 8.230 nan 0.000 0.434 65 E N 3.335 123.617 120.200 0.136 0.000 2.442 65 E HA 0.236 4.585 4.350 -0.001 0.000 0.262 65 E C 0.939 177.657 176.600 0.196 0.000 1.004 65 E CA 0.276 56.752 56.400 0.126 0.000 0.928 65 E CB 0.158 29.906 29.700 0.081 0.000 0.937 65 E HN 0.863 nan 8.360 nan 0.000 0.446 66 G N 2.453 111.308 108.800 0.092 0.000 2.184 66 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.264 66 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.264 66 G C 0.138 174.901 174.900 -0.228 0.000 0.975 66 G CA 0.493 45.569 45.100 -0.041 0.000 0.642 66 G HN 0.715 nan 8.290 nan 0.000 0.536 67 W N -1.620 119.640 121.300 -0.067 0.000 2.926 67 W HA 0.448 5.107 4.660 -0.001 0.000 0.221 67 W C 1.772 178.352 176.519 0.101 0.000 1.030 67 W CA 0.535 57.826 57.345 -0.090 0.000 1.330 67 W CB 0.010 29.251 29.460 -0.365 0.000 0.787 67 W HN 1.181 nan 8.180 nan 0.000 0.736 68 G N 0.493 109.477 108.800 0.307 0.000 2.168 68 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.257 68 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.257 68 G C -0.233 174.866 174.900 0.332 0.000 0.997 68 G CA 0.242 45.489 45.100 0.246 0.000 0.708 68 G HN 0.123 nan 8.290 nan 0.000 0.520 69 Y N 0.501 120.867 120.300 0.110 0.000 2.326 69 Y HA 0.511 5.060 4.550 -0.001 0.000 0.333 69 Y C 0.705 176.665 175.900 0.100 0.000 1.240 69 Y CA -1.290 56.878 58.100 0.112 0.000 1.365 69 Y CB 0.786 39.294 38.460 0.080 0.000 1.289 69 Y HN 0.071 nan 8.280 nan 0.000 0.548 70 D N 1.449 121.955 120.400 0.176 0.000 2.193 70 D HA 0.303 4.942 4.640 -0.001 0.000 0.244 70 D C -1.228 175.068 176.300 -0.006 0.000 1.064 70 D CA 0.098 54.079 54.000 -0.032 0.000 0.845 70 D CB 0.524 41.227 40.800 -0.163 0.000 1.148 70 D HN 0.372 nan 8.370 nan 0.000 0.464 71 Y N 0.644 120.825 120.300 -0.198 0.000 2.562 71 Y HA 0.660 5.209 4.550 -0.001 0.000 0.345 71 Y C -1.881 173.838 175.900 -0.302 0.000 1.045 71 Y CA -1.301 56.705 58.100 -0.155 0.000 1.028 71 Y CB 0.455 39.035 38.460 0.201 0.000 1.297 71 Y HN 0.211 nan 8.280 nan 0.000 0.463 72 Y N 0.813 121.367 120.300 0.422 0.000 2.549 72 Y HA 0.788 5.337 4.550 -0.001 0.000 0.339 72 Y C -0.715 175.462 175.900 0.463 0.000 1.053 72 Y CA -1.713 56.575 58.100 0.313 0.000 1.105 72 Y CB 1.907 40.457 38.460 0.150 0.000 1.258 72 Y HN 0.559 nan 8.280 nan 0.000 0.478 73 V N 2.089 122.310 119.914 0.512 0.000 2.735 73 V HA 0.403 4.522 4.120 -0.001 0.000 0.310 73 V C -1.503 174.823 176.094 0.387 0.000 1.061 73 V CA -0.969 61.597 62.300 0.443 0.000 0.913 73 V CB 2.116 34.137 31.823 0.330 0.000 1.005 73 V HN 0.607 nan 8.190 nan 0.000 0.428 74 F N 5.752 125.808 119.950 0.176 0.000 2.496 74 F HA 0.667 5.194 4.527 -0.001 0.000 0.341 74 F C -0.247 175.609 175.800 0.092 0.000 1.134 74 F CA -0.641 57.426 58.000 0.112 0.000 0.968 74 F CB 0.975 40.029 39.000 0.090 0.000 1.205 74 F HN 0.739 nan 8.300 nan 0.000 0.436 75 D N 3.364 123.527 120.400 -0.394 0.000 2.784 75 D HA 0.304 4.944 4.640 -0.001 0.000 0.256 75 D C -0.394 175.605 176.300 -0.502 0.000 1.129 75 D CA -0.597 53.200 54.000 -0.338 0.000 1.102 75 D CB 0.913 41.636 40.800 -0.127 0.000 1.330 75 D HN 0.495 nan 8.370 nan 0.000 0.626 76 K N -1.094 119.145 120.400 -0.268 0.000 3.104 76 K HA -0.163 4.156 4.320 -0.001 0.000 0.285 76 K C 0.229 176.687 176.600 -0.237 0.000 1.136 76 K CA 0.559 56.721 56.287 -0.208 0.000 0.842 76 K CB -1.760 30.642 32.500 -0.163 0.000 1.217 76 K HN 0.330 nan 8.250 nan 0.000 0.467 77 V N 2.388 122.118 119.914 -0.306 0.000 2.479 77 V HA -0.016 4.104 4.120 -0.001 0.000 0.284 77 V C 0.558 176.628 176.094 -0.040 0.000 0.981 77 V CA 0.972 63.175 62.300 -0.161 0.000 1.139 77 V CB 0.211 32.022 31.823 -0.020 0.000 0.947 77 V HN 0.374 nan 8.190 nan 0.000 0.468 78 S N 4.532 120.228 115.700 -0.007 0.000 2.718 78 S HA 0.546 5.016 4.470 -0.001 0.000 0.300 78 S C 0.144 174.767 174.600 0.038 0.000 1.117 78 S CA -0.334 57.872 58.200 0.011 0.000 1.002 78 S CB 1.566 64.768 63.200 0.003 0.000 1.092 78 S HN 0.991 nan 8.310 nan 0.000 0.542 79 S N 2.718 118.438 115.700 0.033 0.000 2.546 79 S HA 0.207 4.676 4.470 -0.001 0.000 0.290 79 S C -2.210 172.421 174.600 0.052 0.000 1.290 79 S CA -1.120 57.107 58.200 0.044 0.000 1.069 79 S CB -0.388 62.833 63.200 0.036 0.000 0.846 79 S HN 0.611 nan 8.310 nan 0.000 0.495 80 P HA -0.007 nan 4.420 nan 0.000 0.256 80 P C -0.099 177.235 177.300 0.057 0.000 1.189 80 P CA -0.120 63.029 63.100 0.082 0.000 0.808 80 P CB -0.355 31.420 31.700 0.126 0.000 0.793 81 V N 2.320 122.250 119.914 0.027 0.000 2.403 81 V HA 0.298 4.418 4.120 -0.001 0.000 0.265 81 V C 0.667 176.728 176.094 -0.055 0.000 1.034 81 V CA -0.241 62.053 62.300 -0.010 0.000 1.036 81 V CB -0.596 31.223 31.823 -0.008 0.000 1.032 81 V HN 0.651 nan 8.190 nan 0.000 0.478 82 S N 3.455 119.082 115.700 -0.122 0.000 2.751 82 S HA 0.853 5.322 4.470 -0.001 0.000 0.310 82 S C 0.135 174.605 174.600 -0.216 0.000 1.128 82 S CA -0.084 57.955 58.200 -0.268 0.000 0.931 82 S CB 1.865 64.622 63.200 -0.739 0.000 1.177 82 S HN 1.246 nan 8.310 nan 0.000 0.530 83 T N -1.736 112.673 114.554 -0.242 0.000 2.852 83 T HA 0.719 5.069 4.350 -0.001 0.000 0.281 83 T C -0.515 174.107 174.700 -0.131 0.000 0.993 83 T CA -0.725 61.288 62.100 -0.145 0.000 0.933 83 T CB 0.253 69.058 68.868 -0.105 0.000 1.187 83 T HN 0.529 nan 8.240 nan 0.000 0.559 84 M N 1.157 120.712 119.600 -0.074 0.000 2.073 84 M HA 0.416 4.895 4.480 -0.001 0.000 0.261 84 M C 0.048 176.331 176.300 -0.027 0.000 0.928 84 M CA -0.054 55.219 55.300 -0.046 0.000 1.006 84 M CB 1.758 34.338 32.600 -0.034 0.000 1.893 84 M HN 0.583 nan 8.290 nan 0.000 0.440 85 M N 1.233 120.823 119.600 -0.018 0.000 2.333 85 M HA 0.534 5.014 4.480 -0.001 0.000 0.257 85 M C 0.669 176.968 176.300 -0.001 0.000 1.078 85 M CA -0.063 55.231 55.300 -0.009 0.000 1.005 85 M CB 0.557 33.154 32.600 -0.006 0.000 1.444 85 M HN 0.855 nan 8.290 nan 0.000 0.496 86 A N 0.791 123.612 122.820 0.002 0.000 2.734 86 A HA -0.147 4.172 4.320 -0.001 0.000 0.294 86 A C 0.362 177.953 177.584 0.012 0.000 1.455 86 A CA -0.099 51.943 52.037 0.007 0.000 0.730 86 A CB -2.724 16.279 19.000 0.004 0.000 1.077 86 A HN 0.595 nan 8.150 nan 0.000 0.448 87 c N 0.656 119.268 118.600 0.019 0.000 2.835 87 c HA 0.300 4.870 4.570 -0.001 0.000 0.340 87 c C 0.428 174.529 174.090 0.018 0.000 1.387 87 c CA 0.105 56.447 56.329 0.022 0.000 2.196 87 c CB -0.464 42.066 42.510 0.035 0.000 2.473 87 c HN 0.757 nan 8.230 nan 0.000 0.757 88 P HA -0.045 nan 4.420 nan 0.000 0.250 88 P C 0.289 177.598 177.300 0.014 0.000 1.239 88 P CA 1.326 64.434 63.100 0.013 0.000 0.756 88 P CB -0.210 31.497 31.700 0.011 0.000 1.013 89 D N -2.208 118.203 120.400 0.018 0.000 2.705 89 D HA -0.142 4.498 4.640 -0.001 0.000 0.187 89 D C 0.935 177.246 176.300 0.018 0.000 1.015 89 D CA 1.788 55.800 54.000 0.020 0.000 1.030 89 D CB -1.269 39.540 40.800 0.015 0.000 1.100 89 D HN 0.399 nan 8.370 nan 0.000 0.439 90 G N -0.739 108.071 108.800 0.015 0.000 3.356 90 G HA2 0.425 4.384 3.960 -0.001 0.000 0.178 90 G HA3 0.425 4.384 3.960 -0.001 0.000 0.178 90 G C 0.173 175.080 174.900 0.011 0.000 1.175 90 G CA 0.825 45.932 45.100 0.012 0.000 0.840 90 G HN 0.200 nan 8.290 nan 0.000 0.658 91 K N -0.174 120.231 120.400 0.008 0.000 3.020 91 K HA -0.172 4.147 4.320 -0.001 0.000 0.266 91 K C 0.107 176.709 176.600 0.004 0.000 1.067 91 K CA 0.779 57.069 56.287 0.007 0.000 0.780 91 K CB -1.755 30.751 32.500 0.010 0.000 1.220 91 K HN 0.470 nan 8.250 nan 0.000 0.483 92 K N 1.306 121.706 120.400 0.001 0.000 2.350 92 K HA 0.110 4.430 4.320 -0.001 0.000 0.279 92 K C -0.102 176.492 176.600 -0.011 0.000 1.027 92 K CA 0.250 56.533 56.287 -0.008 0.000 0.969 92 K CB 0.584 33.078 32.500 -0.009 0.000 0.954 92 K HN 0.300 nan 8.250 nan 0.000 0.474 93 E N 1.716 121.905 120.200 -0.019 0.000 2.369 93 E HA 0.247 4.596 4.350 -0.001 0.000 0.270 93 E C -1.240 175.347 176.600 -0.021 0.000 0.909 93 E CA -0.981 55.410 56.400 -0.015 0.000 0.775 93 E CB 1.995 31.690 29.700 -0.008 0.000 1.270 93 E HN 0.223 nan 8.360 nan 0.000 0.445 94 K N 2.277 122.670 120.400 -0.011 0.000 2.267 94 K HA 0.266 4.585 4.320 -0.001 0.000 0.282 94 K C -0.683 175.923 176.600 0.010 0.000 1.078 94 K CA -0.344 55.940 56.287 -0.005 0.000 0.903 94 K CB 0.520 33.019 32.500 -0.002 0.000 1.111 94 K HN 0.337 nan 8.250 nan 0.000 0.475 95 K N 1.690 122.102 120.400 0.019 0.000 2.422 95 K HA 0.309 4.628 4.320 -0.001 0.000 0.251 95 K C -0.843 175.837 176.600 0.133 0.000 0.933 95 K CA -0.966 55.356 56.287 0.060 0.000 0.798 95 K CB 1.139 33.657 32.500 0.029 0.000 1.238 95 K HN 0.166 nan 8.250 nan 0.000 0.428 96 F N 3.128 123.065 119.950 -0.022 0.000 2.506 96 F HA 0.054 4.581 4.527 -0.000 0.000 0.353 96 F C -0.415 175.383 175.800 -0.003 0.000 1.194 96 F CA -0.660 57.331 58.000 -0.015 0.000 1.048 96 F CB 0.029 39.020 39.000 -0.016 0.000 1.160 96 F HN 0.251 nan 8.300 nan 0.000 0.598 97 V N 6.412 126.273 119.914 -0.089 0.000 2.313 97 V HA 0.108 4.227 4.120 -0.001 0.000 0.252 97 V C 0.690 176.588 176.094 -0.326 0.000 1.112 97 V CA -0.274 61.933 62.300 -0.155 0.000 0.984 97 V CB -0.478 31.318 31.823 -0.045 0.000 1.157 97 V HN 0.776 nan 8.190 nan 0.000 0.493 98 T N 2.301 116.583 114.554 -0.453 0.000 2.828 98 T HA 0.721 5.070 4.350 -0.001 0.000 0.290 98 T C 0.204 174.803 174.700 -0.168 0.000 1.019 98 T CA -0.214 61.612 62.100 -0.457 0.000 1.031 98 T CB 1.699 70.279 68.868 -0.481 0.000 1.001 98 T HN 0.766 nan 8.240 nan 0.000 0.531 99 A N 0.651 123.391 122.820 -0.133 0.000 2.306 99 A HA 0.546 4.865 4.320 -0.001 0.000 0.330 99 A C -0.927 176.710 177.584 0.088 0.000 1.146 99 A CA -0.841 51.218 52.037 0.036 0.000 0.827 99 A CB 0.358 19.435 19.000 0.128 0.000 1.178 99 A HN 0.875 nan 8.150 nan 0.000 0.490 100 Y N 2.889 123.197 120.300 0.014 0.000 2.600 100 Y HA 0.350 4.899 4.550 -0.001 0.000 0.351 100 Y C 0.581 176.496 175.900 0.024 0.000 1.042 100 Y CA -0.631 57.472 58.100 0.005 0.000 1.333 100 Y CB 0.123 38.588 38.460 0.008 0.000 1.172 100 Y HN 0.534 nan 8.280 nan 0.000 0.517 101 L N 4.602 125.652 121.223 -0.290 0.000 2.341 101 L HA 0.131 4.470 4.340 -0.001 0.000 0.214 101 L C 1.956 178.509 176.870 -0.529 0.000 1.115 101 L CA 0.642 55.312 54.840 -0.282 0.000 0.820 101 L CB -0.788 41.152 42.059 -0.199 0.000 0.944 101 L HN 0.928 nan 8.230 nan 0.000 0.452 102 G N 1.194 109.349 108.800 -1.076 0.000 2.675 102 G HA2 -0.508 3.452 3.960 -0.001 0.000 0.312 102 G HA3 -0.508 3.452 3.960 -0.001 0.000 0.312 102 G C 0.706 175.360 174.900 -0.410 0.000 1.186 102 G CA 0.817 45.283 45.100 -1.055 0.000 0.965 102 G HN 0.344 nan 8.290 nan 0.000 0.548 103 D N 1.158 121.404 120.400 -0.256 0.000 2.162 103 D HA 0.341 4.981 4.640 -0.001 0.000 0.203 103 D C 2.667 178.890 176.300 -0.127 0.000 0.967 103 D CA 2.106 56.019 54.000 -0.146 0.000 0.840 103 D CB -0.658 40.090 40.800 -0.086 0.000 0.972 103 D HN 0.888 nan 8.370 nan 0.000 0.482 104 A N -0.304 122.440 122.820 -0.127 0.000 2.209 104 A HA 0.203 4.522 4.320 -0.001 0.000 0.212 104 A C 1.952 179.441 177.584 -0.159 0.000 1.158 104 A CA 1.128 53.110 52.037 -0.092 0.000 0.742 104 A CB -0.564 18.412 19.000 -0.041 0.000 0.790 104 A HN 0.285 nan 8.150 nan 0.000 0.472 105 G N -1.884 106.805 108.800 -0.184 0.000 3.371 105 G HA2 0.373 4.332 3.960 -0.001 0.000 0.248 105 G HA3 0.373 4.332 3.960 -0.001 0.000 0.248 105 G C 0.431 175.240 174.900 -0.153 0.000 1.161 105 G CA -0.126 44.865 45.100 -0.182 0.000 0.796 105 G HN 0.295 nan 8.290 nan 0.000 0.539 106 M N 1.779 121.292 119.600 -0.145 0.000 3.200 106 M HA 0.344 4.823 4.480 -0.001 0.000 0.335 106 M C -0.240 176.012 176.300 -0.079 0.000 1.446 106 M CA -0.196 55.025 55.300 -0.133 0.000 0.691 106 M CB 0.565 33.057 32.600 -0.180 0.000 1.409 106 M HN -0.028 nan 8.290 nan 0.000 0.488 107 L N 0.687 121.866 121.223 -0.073 0.000 2.492 107 L HA 0.153 4.492 4.340 -0.001 0.000 0.280 107 L C 1.154 178.031 176.870 0.012 0.000 1.240 107 L CA 0.212 55.034 54.840 -0.030 0.000 0.831 107 L CB 0.136 42.158 42.059 -0.061 0.000 1.100 107 L HN 0.386 nan 8.230 nan 0.000 0.505 108 R N 1.189 121.709 120.500 0.035 0.000 2.298 108 R HA 0.076 4.415 4.340 -0.001 0.000 0.310 108 R C -0.883 175.468 176.300 0.086 0.000 1.068 108 R CA -0.562 55.578 56.100 0.066 0.000 0.957 108 R CB 0.395 30.728 30.300 0.054 0.000 1.003 108 R HN 0.427 nan 8.270 nan 0.000 0.454 109 Y N 4.437 124.743 120.300 0.010 0.000 2.713 109 Y HA -0.073 4.476 4.550 -0.001 0.000 0.341 109 Y C -0.335 175.563 175.900 -0.002 0.000 1.167 109 Y CA 0.682 58.785 58.100 0.004 0.000 1.503 109 Y CB 0.010 38.483 38.460 0.023 0.000 1.199 109 Y HN 0.536 nan 8.280 nan 0.000 0.525 110 N N 2.807 121.494 118.700 -0.021 0.000 2.617 110 N HA 0.088 4.828 4.740 -0.001 0.000 0.263 110 N C 0.083 175.558 175.510 -0.059 0.000 1.074 110 N CA 0.067 53.126 53.050 0.015 0.000 0.841 110 N CB 0.815 39.294 38.487 -0.013 0.000 1.221 110 N HN 0.461 nan 8.380 nan 0.000 0.529 111 S N 2.398 118.118 115.700 0.034 0.000 2.547 111 S HA -0.061 4.409 4.470 -0.001 0.000 0.235 111 S C 1.076 175.677 174.600 0.000 0.000 0.980 111 S CA 0.583 58.787 58.200 0.008 0.000 0.941 111 S CB -0.175 63.096 63.200 0.117 0.000 0.763 111 S HN 0.559 nan 8.310 nan 0.000 0.532 112 K N 0.439 120.839 120.400 -0.000 0.000 2.432 112 K HA 0.279 4.599 4.320 -0.001 0.000 0.196 112 K C 0.128 176.706 176.600 -0.037 0.000 1.038 112 K CA 0.469 56.752 56.287 -0.007 0.000 0.986 112 K CB -0.123 32.370 32.500 -0.011 0.000 0.782 112 K HN 0.393 nan 8.250 nan 0.000 0.485 113 L N 1.052 122.238 121.223 -0.061 0.000 2.424 113 L HA 0.392 4.731 4.340 -0.001 0.000 0.258 113 L C -2.728 174.105 176.870 -0.062 0.000 0.995 113 L CA -2.368 52.428 54.840 -0.072 0.000 0.821 113 L CB 2.598 44.568 42.059 -0.148 0.000 1.383 113 L HN -0.193 nan 8.230 nan 0.000 0.410 114 P HA 0.320 nan 4.420 nan 0.000 0.297 114 P C -0.673 176.570 177.300 -0.095 0.000 1.331 114 P CA -0.305 62.747 63.100 -0.081 0.000 0.803 114 P CB 1.077 32.737 31.700 -0.067 0.000 0.929 115 I N 3.537 124.036 120.570 -0.118 0.000 2.517 115 I HA 0.090 4.259 4.170 -0.001 0.000 0.285 115 I C 0.301 176.364 176.117 -0.090 0.000 1.106 115 I CA -0.129 61.153 61.300 -0.031 0.000 1.402 115 I CB 0.620 38.561 38.000 -0.099 0.000 1.399 115 I HN 0.063 nan 8.210 nan 0.000 0.535 116 V N 7.818 127.707 119.914 -0.042 0.000 2.349 116 V HA 0.273 4.393 4.120 -0.001 0.000 0.284 116 V C 0.009 176.014 176.094 -0.149 0.000 1.014 116 V CA -0.626 61.529 62.300 -0.241 0.000 0.826 116 V CB 1.548 33.050 31.823 -0.535 0.000 1.009 116 V HN 0.424 nan 8.190 nan 0.000 0.431 117 V N 4.581 124.377 119.914 -0.196 0.000 2.532 117 V HA 0.481 4.600 4.120 -0.001 0.000 0.295 117 V C -0.896 175.037 176.094 -0.268 0.000 1.041 117 V CA -0.784 61.471 62.300 -0.074 0.000 0.926 117 V CB 1.412 33.218 31.823 -0.029 0.000 0.992 117 V HN 0.726 nan 8.190 nan 0.000 0.457 118 Y N 2.422 122.803 120.300 0.135 0.000 2.478 118 Y HA 0.543 5.092 4.550 -0.001 0.000 0.329 118 Y C 0.796 176.793 175.900 0.161 0.000 0.967 118 Y CA -0.584 57.572 58.100 0.094 0.000 1.255 118 Y CB 1.505 39.996 38.460 0.051 0.000 1.103 118 Y HN 0.791 nan 8.280 nan 0.000 0.497 119 T N 1.180 115.888 114.554 0.256 0.000 2.942 119 T HA 0.614 4.964 4.350 -0.001 0.000 0.289 119 T C -2.768 172.065 174.700 0.222 0.000 1.044 119 T CA -2.725 59.558 62.100 0.305 0.000 1.023 119 T CB 2.375 71.401 68.868 0.264 0.000 1.123 119 T HN 0.129 nan 8.240 nan 0.000 0.512 120 P HA 0.174 nan 4.420 nan 0.000 0.282 120 P C 0.255 177.626 177.300 0.119 0.000 1.286 120 P CA -0.217 62.965 63.100 0.136 0.000 0.777 120 P CB 0.574 32.339 31.700 0.110 0.000 1.184 121 D N 0.283 120.735 120.400 0.086 0.000 2.108 121 D HA -0.200 4.440 4.640 -0.001 0.000 0.190 121 D C 1.556 177.901 176.300 0.076 0.000 0.995 121 D CA 2.002 56.044 54.000 0.070 0.000 0.834 121 D CB -1.073 39.759 40.800 0.052 0.000 0.967 121 D HN 0.519 nan 8.370 nan 0.000 0.446 122 N N 0.764 119.514 118.700 0.083 0.000 2.289 122 N HA -0.097 4.642 4.740 -0.001 0.000 0.184 122 N C 0.672 176.249 175.510 0.112 0.000 1.016 122 N CA 0.383 53.486 53.050 0.088 0.000 0.872 122 N CB -0.654 37.883 38.487 0.083 0.000 0.973 122 N HN 0.064 nan 8.380 nan 0.000 0.433 123 V N 0.563 120.563 119.914 0.143 0.000 2.881 123 V HA 0.180 4.299 4.120 -0.001 0.000 0.303 123 V C -0.109 176.052 176.094 0.113 0.000 1.070 123 V CA -0.268 62.123 62.300 0.153 0.000 1.074 123 V CB 0.976 32.940 31.823 0.235 0.000 1.012 123 V HN 0.184 nan 8.190 nan 0.000 0.482 124 D N 0.809 121.282 120.400 0.121 0.000 2.497 124 D HA 0.727 5.366 4.640 -0.001 0.000 0.243 124 D C -1.258 175.097 176.300 0.093 0.000 1.039 124 D CA -0.273 53.793 54.000 0.110 0.000 1.052 124 D CB 2.153 43.033 40.800 0.133 0.000 1.344 124 D HN 0.302 nan 8.370 nan 0.000 0.553 125 V N 1.083 121.036 119.914 0.066 0.000 2.532 125 V HA 0.384 4.504 4.120 -0.001 0.000 0.294 125 V C -0.512 175.628 176.094 0.078 0.000 1.036 125 V CA -0.650 61.681 62.300 0.052 0.000 0.876 125 V CB 1.416 33.231 31.823 -0.014 0.000 1.012 125 V HN 0.386 nan 8.190 nan 0.000 0.432 126 K N 3.583 124.062 120.400 0.131 0.000 2.346 126 K HA 0.851 5.170 4.320 -0.001 0.000 0.238 126 K C -1.539 175.175 176.600 0.190 0.000 1.039 126 K CA -0.920 55.419 56.287 0.088 0.000 0.861 126 K CB 2.785 35.274 32.500 -0.019 0.000 1.278 126 K HN 0.687 nan 8.250 nan 0.000 0.460 127 Y N -1.871 118.440 120.300 0.019 0.000 2.597 127 Y HA 0.617 5.166 4.550 -0.001 0.000 0.340 127 Y C -1.399 174.539 175.900 0.063 0.000 1.097 127 Y CA -1.225 56.898 58.100 0.039 0.000 1.037 127 Y CB 1.563 40.024 38.460 0.003 0.000 1.305 127 Y HN 0.419 nan 8.280 nan 0.000 0.463 128 R N 1.971 122.634 120.500 0.272 0.000 2.575 128 R HA 0.728 5.067 4.340 -0.001 0.000 0.293 128 R C -2.132 174.371 176.300 0.340 0.000 0.983 128 R CA -0.962 55.244 56.100 0.177 0.000 0.887 128 R CB 2.332 32.718 30.300 0.143 0.000 1.184 128 R HN 0.762 nan 8.270 nan 0.000 0.445 129 V N 4.750 124.809 119.914 0.241 0.000 2.364 129 V HA 0.280 4.399 4.120 -0.001 0.000 0.272 129 V C -0.767 175.433 176.094 0.177 0.000 1.036 129 V CA -0.450 62.041 62.300 0.318 0.000 0.880 129 V CB 0.720 32.743 31.823 0.333 0.000 0.991 129 V HN 0.647 nan 8.190 nan 0.000 0.460 130 W N 4.433 125.790 121.300 0.095 0.000 2.338 130 W HA 0.570 5.230 4.660 -0.000 0.000 0.307 130 W C 0.257 176.791 176.519 0.025 0.000 1.167 130 W CA -0.830 56.546 57.345 0.051 0.000 1.208 130 W CB 0.913 30.401 29.460 0.047 0.000 1.228 130 W HN 0.320 nan 8.180 nan 0.000 0.499 131 K N 3.066 123.564 120.400 0.165 0.000 2.281 131 K HA 0.657 4.977 4.320 -0.001 0.000 0.272 131 K C -0.129 176.535 176.600 0.106 0.000 1.048 131 K CA -0.307 56.031 56.287 0.085 0.000 0.898 131 K CB 0.521 33.030 32.500 0.014 0.000 1.128 131 K HN 0.465 nan 8.250 nan 0.000 0.460 132 A N 3.688 126.563 122.820 0.093 0.000 2.366 132 A HA 0.254 4.573 4.320 -0.001 0.000 0.249 132 A C -0.319 177.295 177.584 0.050 0.000 1.084 132 A CA -0.281 51.804 52.037 0.081 0.000 0.794 132 A CB 0.182 19.219 19.000 0.062 0.000 1.034 132 A HN 0.829 nan 8.150 nan 0.000 0.491 133 E N -0.450 119.778 120.200 0.047 0.000 2.283 133 E HA 0.187 4.536 4.350 -0.001 0.000 0.271 133 E C 0.173 176.786 176.600 0.022 0.000 1.031 133 E CA -0.468 55.951 56.400 0.031 0.000 0.868 133 E CB 0.900 30.619 29.700 0.032 0.000 1.094 133 E HN 0.685 nan 8.360 nan 0.000 0.401 134 E N 1.419 121.628 120.200 0.015 0.000 2.031 134 E HA -0.147 4.203 4.350 -0.001 0.000 0.193 134 E C 0.133 176.739 176.600 0.011 0.000 0.994 134 E CA 1.259 57.665 56.400 0.010 0.000 0.800 134 E CB -0.089 29.615 29.700 0.007 0.000 0.752 134 E HN 0.348 nan 8.360 nan 0.000 0.447 135 K N 1.343 121.750 120.400 0.012 0.000 2.339 135 K HA 0.219 4.538 4.320 -0.001 0.000 0.286 135 K C -0.442 176.165 176.600 0.013 0.000 1.050 135 K CA 0.038 56.332 56.287 0.011 0.000 0.956 135 K CB 0.623 33.129 32.500 0.010 0.000 0.990 135 K HN -0.045 nan 8.250 nan 0.000 0.475 136 I N 4.459 125.036 120.570 0.011 0.000 2.297 136 I HA 0.095 4.264 4.170 -0.001 0.000 0.291 136 I C -0.097 176.026 176.117 0.010 0.000 1.033 136 I CA -0.627 60.680 61.300 0.011 0.000 1.253 136 I CB 0.875 38.880 38.000 0.010 0.000 1.396 136 I HN 0.693 nan 8.210 nan 0.000 0.476 137 D N 6.199 126.606 120.400 0.011 0.000 2.348 137 D HA 0.291 4.931 4.640 -0.001 0.000 0.249 137 D C -0.369 175.936 176.300 0.009 0.000 1.110 137 D CA -0.411 53.595 54.000 0.010 0.000 0.967 137 D CB 1.301 42.108 40.800 0.011 0.000 1.139 137 D HN 0.437 nan 8.370 nan 0.000 0.466 138 N N -0.372 118.333 118.700 0.008 0.000 2.361 138 N HA 0.445 5.184 4.740 -0.001 0.000 0.302 138 N C -0.728 174.786 175.510 0.007 0.000 1.074 138 N CA -0.488 52.567 53.050 0.007 0.000 0.850 138 N CB 2.233 40.724 38.487 0.006 0.000 1.228 138 N HN 0.396 nan 8.380 nan 0.000 0.491 139 A N 1.041 123.865 122.820 0.006 0.000 2.302 139 A HA 0.471 4.790 4.320 -0.001 0.000 0.285 139 A C 0.510 178.097 177.584 0.005 0.000 1.105 139 A CA -0.637 51.404 52.037 0.006 0.000 0.816 139 A CB 0.408 19.411 19.000 0.006 0.000 1.067 139 A HN 0.468 nan 8.150 nan 0.000 0.489 140 V N 0.558 120.476 119.914 0.005 0.000 2.785 140 V HA 0.462 4.581 4.120 -0.001 0.000 0.300 140 V C 0.723 176.820 176.094 0.004 0.000 1.062 140 V CA -0.178 62.125 62.300 0.005 0.000 1.029 140 V CB 1.198 33.023 31.823 0.005 0.000 1.024 140 V HN 0.635 nan 8.190 nan 0.000 0.477 141 V N 2.530 122.447 119.914 0.004 0.000 3.650 141 V HA 0.082 4.201 4.120 -0.001 0.000 0.271 141 V C 1.619 177.715 176.094 0.003 0.000 1.281 141 V CA 0.724 63.026 62.300 0.003 0.000 1.120 141 V CB -1.503 30.321 31.823 0.003 0.000 0.856 141 V HN 1.120 nan 8.190 nan 0.000 0.443 142 R N 0.000 120.502 120.500 0.003 0.000 2.786 142 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 142 R CA 0.000 56.102 56.100 0.003 0.000 0.921 142 R CB 0.000 30.302 30.300 0.003 0.000 0.687 142 R HN 0.000 nan 8.270 nan 0.000 0.535