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 1slw_1_A DATA FIRST_RESID 11 DATA SEQUENCE APYPQAEKGM KRQVIQLTPQ EDESTLKVEL LIGQTLEVDc NLHRLGGKLE DATA SEQUENCE NKTLEGWGYD YYVFDKVSSP VSTMMHcPDX XKEKKFVTAY LGDAGMLRYN DATA SEQUENCE 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 11 A HA 0.000 nan 4.320 nan 0.000 0.244 11 A C 0.000 177.338 177.584 -0.411 0.000 1.274 11 A CA 0.000 51.918 52.037 -0.199 0.000 0.836 11 A CB 0.000 18.841 19.000 -0.265 0.000 0.831 12 P HA 0.365 nan 4.420 nan 0.000 0.254 12 P C -1.034 175.964 177.300 -0.503 0.000 1.494 12 P CA 0.062 62.762 63.100 -0.667 0.000 0.961 12 P CB -0.493 30.620 31.700 -0.978 0.000 1.493 13 Y N 2.269 122.456 120.300 -0.188 0.000 2.526 13 Y HA 0.171 4.721 4.550 0.000 0.000 0.330 13 Y C -1.078 174.770 175.900 -0.087 0.000 1.156 13 Y CA -2.576 55.447 58.100 -0.127 0.000 1.419 13 Y CB -0.759 37.668 38.460 -0.054 0.000 1.250 13 Y HN 0.085 nan 8.280 nan 0.000 0.540 14 P HA 0.145 nan 4.420 nan 0.000 0.272 14 P C -0.593 176.716 177.300 0.014 0.000 1.230 14 P CA -0.340 62.724 63.100 -0.060 0.000 0.788 14 P CB 0.596 32.186 31.700 -0.184 0.000 0.949 15 Q N 0.987 120.790 119.800 0.006 0.000 2.417 15 Q HA 0.501 4.841 4.340 0.000 0.000 0.241 15 Q C 0.453 176.455 176.000 0.003 0.000 1.008 15 Q CA -0.147 55.690 55.803 0.055 0.000 0.901 15 Q CB -0.144 28.611 28.738 0.029 0.000 1.259 15 Q HN 0.766 nan 8.270 nan 0.000 0.489 16 A N 1.329 124.203 122.820 0.089 0.000 2.440 16 A HA 0.469 4.789 4.320 0.000 0.000 0.251 16 A C 0.485 178.068 177.584 -0.001 0.000 1.089 16 A CA 0.173 52.239 52.037 0.048 0.000 0.779 16 A CB -0.137 18.975 19.000 0.187 0.000 1.022 16 A HN 0.914 nan 8.150 nan 0.000 0.492 17 E N 1.415 121.590 120.200 -0.042 0.000 2.416 17 E HA 0.458 4.808 4.350 0.000 0.000 0.254 17 E C 0.398 177.000 176.600 0.004 0.000 1.241 17 E CA -0.208 56.177 56.400 -0.026 0.000 0.969 17 E CB 0.213 29.889 29.700 -0.039 0.000 0.999 17 E HN 0.624 nan 8.360 nan 0.000 0.481 18 K N 0.628 121.030 120.400 0.003 0.000 2.436 18 K HA 0.323 4.643 4.320 0.000 0.000 0.282 18 K C 0.993 177.603 176.600 0.018 0.000 1.044 18 K CA 0.311 56.605 56.287 0.012 0.000 1.028 18 K CB -0.688 31.816 32.500 0.007 0.000 0.919 18 K HN 0.982 nan 8.250 nan 0.000 0.474 19 G N 0.787 109.604 108.800 0.027 0.000 2.278 19 G HA2 -0.164 3.797 3.960 0.000 0.000 0.210 19 G HA3 -0.164 3.797 3.960 0.000 0.000 0.210 19 G C 0.350 175.280 174.900 0.051 0.000 1.000 19 G CA 0.266 45.386 45.100 0.034 0.000 0.635 19 G HN 0.667 nan 8.290 nan 0.000 0.495 20 M N 0.166 119.801 119.600 0.059 0.000 2.777 20 M HA 0.658 5.138 4.480 0.000 0.000 0.307 20 M C -0.234 176.130 176.300 0.105 0.000 1.228 20 M CA -0.822 54.534 55.300 0.093 0.000 0.871 20 M CB 2.388 35.051 32.600 0.105 0.000 1.721 20 M HN 0.307 nan 8.290 nan 0.000 0.487 21 K N 0.390 120.874 120.400 0.141 0.000 2.502 21 K HA 0.632 4.952 4.320 0.000 0.000 0.257 21 K C -1.484 175.212 176.600 0.159 0.000 0.938 21 K CA -1.063 55.301 56.287 0.129 0.000 0.819 21 K CB 2.677 35.226 32.500 0.081 0.000 1.333 21 K HN 0.667 nan 8.250 nan 0.000 0.434 22 R N 1.890 122.463 120.500 0.122 0.000 2.368 22 R HA 0.200 4.540 4.340 0.000 0.000 0.302 22 R C -0.980 175.262 176.300 -0.097 0.000 1.002 22 R CA -0.305 55.773 56.100 -0.038 0.000 0.929 22 R CB 1.196 31.474 30.300 -0.037 0.000 1.073 22 R HN 0.744 nan 8.270 nan 0.000 0.464 23 Q N 2.969 122.665 119.800 -0.173 0.000 2.321 23 Q HA 0.372 4.712 4.340 0.000 0.000 0.270 23 Q C -1.277 174.612 176.000 -0.185 0.000 1.032 23 Q CA -0.936 54.793 55.803 -0.123 0.000 0.784 23 Q CB 2.925 31.622 28.738 -0.068 0.000 1.264 23 Q HN 0.345 nan 8.270 nan 0.000 0.448 24 V N 3.822 123.642 119.914 -0.157 0.000 2.581 24 V HA 0.563 4.683 4.120 0.000 0.000 0.303 24 V C -0.281 175.724 176.094 -0.150 0.000 1.041 24 V CA -0.644 61.543 62.300 -0.189 0.000 0.907 24 V CB 1.727 33.443 31.823 -0.178 0.000 0.994 24 V HN 0.657 nan 8.190 nan 0.000 0.442 25 I N 3.648 124.094 120.570 -0.206 0.000 2.436 25 I HA 0.491 4.661 4.170 0.000 0.000 0.289 25 I C -0.717 175.242 176.117 -0.262 0.000 1.010 25 I CA -0.598 60.548 61.300 -0.257 0.000 1.098 25 I CB 1.989 39.715 38.000 -0.457 0.000 1.266 25 I HN 0.580 nan 8.210 nan 0.000 0.434 26 Q N 7.107 126.787 119.800 -0.200 0.000 2.363 26 Q HA 0.529 4.869 4.340 0.000 0.000 0.265 26 Q C -1.634 174.273 176.000 -0.155 0.000 1.032 26 Q CA -0.313 55.391 55.803 -0.165 0.000 0.746 26 Q CB 1.342 30.025 28.738 -0.092 0.000 1.237 26 Q HN 0.600 nan 8.270 nan 0.000 0.475 27 L N 2.329 123.416 121.223 -0.227 0.000 2.436 27 L HA 0.509 4.849 4.340 0.000 0.000 0.265 27 L C 0.641 177.503 176.870 -0.013 0.000 1.168 27 L CA -0.631 54.098 54.840 -0.184 0.000 0.815 27 L CB 0.986 42.698 42.059 -0.578 0.000 1.109 27 L HN 0.713 nan 8.230 nan 0.000 0.462 28 T N -0.518 114.108 114.554 0.121 0.000 2.913 28 T HA 0.431 4.781 4.350 0.000 0.000 0.287 28 T C -2.472 172.342 174.700 0.189 0.000 1.008 28 T CA -1.966 60.207 62.100 0.122 0.000 1.067 28 T CB 1.142 70.074 68.868 0.106 0.000 0.996 28 T HN 0.254 nan 8.240 nan 0.000 0.513 29 P HA 0.217 nan 4.420 nan 0.000 0.269 29 P C -0.341 177.005 177.300 0.075 0.000 1.209 29 P CA -0.214 62.953 63.100 0.112 0.000 0.776 29 P CB 0.420 32.158 31.700 0.064 0.000 0.876 30 Q N 1.220 121.047 119.800 0.044 0.000 2.484 30 Q HA 0.139 4.479 4.340 0.000 0.000 0.285 30 Q C 0.814 176.797 176.000 -0.029 0.000 1.097 30 Q CA -0.599 55.178 55.803 -0.044 0.000 0.802 30 Q CB 1.764 30.382 28.738 -0.199 0.000 1.444 30 Q HN 0.355 nan 8.270 nan 0.000 0.429 31 E N 1.044 121.219 120.200 -0.041 0.000 2.051 31 E HA -0.177 4.173 4.350 0.000 0.000 0.192 31 E C -0.278 176.308 176.600 -0.022 0.000 0.991 31 E CA 1.753 58.138 56.400 -0.024 0.000 0.799 31 E CB 0.218 29.903 29.700 -0.026 0.000 0.748 31 E HN 0.454 nan 8.360 nan 0.000 0.449 32 D N -0.681 119.694 120.400 -0.041 0.000 2.468 32 D HA 0.135 4.775 4.640 0.000 0.000 0.272 32 D C -0.570 175.702 176.300 -0.047 0.000 1.221 32 D CA -0.104 53.879 54.000 -0.029 0.000 0.860 32 D CB 0.230 41.017 40.800 -0.021 0.000 1.190 32 D HN 0.130 nan 8.370 nan 0.000 0.509 33 E N -0.066 120.114 120.200 -0.034 0.000 2.501 33 E HA -0.125 4.225 4.350 0.000 0.000 0.203 33 E C 1.476 178.094 176.600 0.031 0.000 1.072 33 E CA 0.661 57.045 56.400 -0.026 0.000 0.885 33 E CB 0.159 29.931 29.700 0.121 0.000 0.813 33 E HN 0.427 nan 8.360 nan 0.000 0.556 34 S N -0.180 115.532 115.700 0.021 0.000 2.522 34 S HA -0.065 4.405 4.470 0.000 0.000 0.227 34 S C 1.732 176.347 174.600 0.025 0.000 0.986 34 S CA 0.866 59.085 58.200 0.032 0.000 0.929 34 S CB -0.112 63.103 63.200 0.024 0.000 0.769 34 S HN 0.213 nan 8.310 nan 0.000 0.529 35 T N 0.169 114.726 114.554 0.006 0.000 3.248 35 T HA 0.584 4.934 4.350 0.000 0.000 0.271 35 T C -0.083 174.624 174.700 0.012 0.000 1.005 35 T CA -0.604 61.502 62.100 0.010 0.000 0.902 35 T CB -0.471 68.397 68.868 -0.001 0.000 1.102 35 T HN 0.297 nan 8.240 nan 0.000 0.548 36 L N 0.399 121.633 121.223 0.019 0.000 2.401 36 L HA 0.679 5.019 4.340 0.000 0.000 0.266 36 L C -0.456 176.510 176.870 0.161 0.000 0.991 36 L CA -1.067 53.797 54.840 0.041 0.000 0.818 36 L CB 2.668 44.618 42.059 -0.181 0.000 1.321 36 L HN -0.034 nan 8.230 nan 0.000 0.413 37 K N 1.156 121.687 120.400 0.218 0.000 2.443 37 K HA 0.712 5.032 4.320 0.000 0.000 0.251 37 K C -1.606 175.160 176.600 0.277 0.000 0.972 37 K CA -0.831 55.571 56.287 0.192 0.000 0.833 37 K CB 3.401 35.940 32.500 0.064 0.000 1.317 37 K HN 0.272 nan 8.250 nan 0.000 0.441 38 V N 1.556 121.571 119.914 0.168 0.000 2.407 38 V HA 0.260 4.380 4.120 0.000 0.000 0.291 38 V C -1.111 175.040 176.094 0.094 0.000 1.018 38 V CA -0.402 62.000 62.300 0.170 0.000 0.842 38 V CB 1.424 33.250 31.823 0.004 0.000 0.996 38 V HN 0.794 nan 8.190 nan 0.000 0.426 39 E N 6.583 126.911 120.200 0.213 0.000 2.146 39 E HA 0.432 4.782 4.350 0.000 0.000 0.282 39 E C -1.090 175.582 176.600 0.121 0.000 0.989 39 E CA -0.639 55.835 56.400 0.124 0.000 0.799 39 E CB 1.209 31.069 29.700 0.266 0.000 1.088 39 E HN 0.784 nan 8.360 nan 0.000 0.397 40 L N 5.518 126.744 121.223 0.004 0.000 2.326 40 L HA 0.296 4.636 4.340 0.000 0.000 0.278 40 L C -0.232 176.644 176.870 0.011 0.000 1.092 40 L CA -0.534 54.302 54.840 -0.007 0.000 0.810 40 L CB 0.647 42.624 42.059 -0.137 0.000 1.153 40 L HN 0.506 nan 8.230 nan 0.000 0.439 41 L N 5.626 126.889 121.223 0.065 0.000 2.324 41 L HA 0.512 4.852 4.340 0.000 0.000 0.274 41 L C -0.422 176.519 176.870 0.120 0.000 1.012 41 L CA -0.170 54.741 54.840 0.118 0.000 0.859 41 L CB 1.208 43.410 42.059 0.239 0.000 1.224 41 L HN 0.502 nan 8.230 nan 0.000 0.429 42 I N 2.542 123.055 120.570 -0.096 0.000 2.354 42 I HA 0.780 4.950 4.170 0.000 0.000 0.292 42 I C 0.619 176.524 176.117 -0.354 0.000 0.989 42 I CA -0.223 60.909 61.300 -0.280 0.000 1.188 42 I CB 1.755 39.268 38.000 -0.812 0.000 1.342 42 I HN 0.711 nan 8.210 nan 0.000 0.457 43 G N 5.127 113.739 108.800 -0.313 0.000 2.428 43 G HA2 0.440 4.400 3.960 0.000 0.000 0.305 43 G HA3 0.440 4.400 3.960 0.000 0.000 0.305 43 G C -1.931 172.798 174.900 -0.285 0.000 1.260 43 G CA -0.519 44.290 45.100 -0.486 0.000 0.853 43 G HN 0.474 nan 8.290 nan 0.000 0.480 44 Q N -0.902 118.712 119.800 -0.309 0.000 2.451 44 Q HA 0.625 4.965 4.340 0.000 0.000 0.281 44 Q C -1.302 174.713 176.000 0.025 0.000 1.099 44 Q CA -0.830 54.958 55.803 -0.026 0.000 0.806 44 Q CB 2.492 31.227 28.738 -0.005 0.000 1.419 44 Q HN 0.373 nan 8.270 nan 0.000 0.427 45 T N 2.084 116.727 114.554 0.149 0.000 2.727 45 T HA 0.502 4.852 4.350 0.000 0.000 0.298 45 T C -0.492 174.236 174.700 0.046 0.000 0.942 45 T CA -0.168 62.020 62.100 0.147 0.000 0.997 45 T CB -0.065 68.891 68.868 0.146 0.000 0.917 45 T HN 0.235 nan 8.240 nan 0.000 0.487 46 L N 1.993 123.218 121.223 0.005 0.000 2.309 46 L HA 0.759 5.099 4.340 0.000 0.000 0.261 46 L C 0.505 177.346 176.870 -0.050 0.000 1.021 46 L CA -1.275 53.543 54.840 -0.038 0.000 0.823 46 L CB 1.375 43.381 42.059 -0.088 0.000 1.366 46 L HN 0.563 nan 8.230 nan 0.000 0.423 47 E N 1.273 121.436 120.200 -0.062 0.000 2.115 47 E HA 0.589 4.939 4.350 0.000 0.000 0.282 47 E C -0.728 175.807 176.600 -0.108 0.000 0.987 47 E CA -0.512 55.852 56.400 -0.059 0.000 0.797 47 E CB 1.324 31.002 29.700 -0.038 0.000 1.086 47 E HN 0.460 nan 8.360 nan 0.000 0.397 48 V N -0.429 119.416 119.914 -0.116 0.000 3.130 48 V HA 0.830 4.950 4.120 0.000 0.000 0.310 48 V C -0.376 175.698 176.094 -0.034 0.000 1.158 48 V CA -0.879 61.318 62.300 -0.172 0.000 1.029 48 V CB 1.860 33.420 31.823 -0.437 0.000 1.057 48 V HN 0.790 nan 8.190 nan 0.000 0.436 49 D N 0.153 120.583 120.400 0.049 0.000 2.478 49 D HA 0.208 4.848 4.640 0.000 0.000 0.269 49 D C 1.343 177.704 176.300 0.102 0.000 1.232 49 D CA 0.121 54.159 54.000 0.063 0.000 1.059 49 D CB 0.778 41.602 40.800 0.039 0.000 1.104 49 D HN 0.987 nan 8.370 nan 0.000 0.566 50 c N -1.124 117.501 118.600 0.040 0.000 2.413 50 c HA -0.029 4.541 4.570 0.000 0.000 0.292 50 c C 0.638 174.743 174.090 0.024 0.000 1.435 50 c CA -0.563 55.783 56.329 0.029 0.000 1.791 50 c CB -1.623 40.886 42.510 -0.001 0.000 1.784 50 c HN 0.363 nan 8.230 nan 0.000 0.548 51 N N 1.241 119.947 118.700 0.011 0.000 2.415 51 N HA 0.283 5.024 4.740 0.000 0.000 0.248 51 N C -0.463 174.940 175.510 -0.178 0.000 1.271 51 N CA 0.035 53.016 53.050 -0.114 0.000 0.913 51 N CB 0.437 38.791 38.487 -0.222 0.000 1.129 51 N HN 0.483 nan 8.380 nan 0.000 0.444 52 L N 2.315 123.412 121.223 -0.209 0.000 2.369 52 L HA 0.143 4.483 4.340 0.000 0.000 0.279 52 L C -0.098 176.599 176.870 -0.287 0.000 1.108 52 L CA 0.037 54.787 54.840 -0.150 0.000 0.852 52 L CB -0.106 41.896 42.059 -0.095 0.000 1.169 52 L HN 0.361 nan 8.230 nan 0.000 0.452 53 H N 3.209 122.270 119.070 -0.015 0.000 2.489 53 H HA 0.559 5.115 4.556 0.000 0.000 0.343 53 H C -0.606 174.711 175.328 -0.019 0.000 1.086 53 H CA -0.783 55.255 56.048 -0.017 0.000 1.198 53 H CB 1.279 31.030 29.762 -0.019 0.000 1.490 53 H HN 0.329 nan 8.280 nan 0.000 0.504 54 R N 2.105 122.659 120.500 0.090 0.000 2.670 54 R HA 0.345 4.685 4.340 0.000 0.000 0.289 54 R C -1.064 175.277 176.300 0.069 0.000 0.965 54 R CA -1.212 54.924 56.100 0.060 0.000 0.899 54 R CB 2.462 32.782 30.300 0.033 0.000 1.173 54 R HN 0.435 nan 8.270 nan 0.000 0.456 55 L N 0.742 122.003 121.223 0.062 0.000 2.357 55 L HA 0.601 4.941 4.340 0.000 0.000 0.273 55 L C 0.464 177.398 176.870 0.108 0.000 1.080 55 L CA 0.023 54.906 54.840 0.072 0.000 0.803 55 L CB 1.574 43.665 42.059 0.052 0.000 1.174 55 L HN 0.731 nan 8.230 nan 0.000 0.443 56 G N 1.209 110.061 108.800 0.086 0.000 2.476 56 G HA2 0.631 4.591 3.960 0.000 0.000 0.286 56 G HA3 0.631 4.591 3.960 0.000 0.000 0.286 56 G C -0.467 174.458 174.900 0.042 0.000 1.177 56 G CA 0.012 45.150 45.100 0.064 0.000 0.870 56 G HN 1.154 nan 8.290 nan 0.000 0.528 57 G N -2.015 106.758 108.800 -0.045 0.000 2.345 57 G HA2 0.652 4.612 3.960 0.000 0.000 0.310 57 G HA3 0.652 4.612 3.960 0.000 0.000 0.310 57 G C -0.984 173.766 174.900 -0.250 0.000 1.476 57 G CA 0.171 45.071 45.100 -0.334 0.000 0.978 57 G HN 1.397 nan 8.290 nan 0.000 0.656 58 K N -0.679 119.463 120.400 -0.430 0.000 2.426 58 K HA 0.926 5.246 4.320 0.000 0.000 0.251 58 K C -1.096 175.475 176.600 -0.048 0.000 0.941 58 K CA -0.590 55.620 56.287 -0.129 0.000 0.808 58 K CB 2.132 34.582 32.500 -0.082 0.000 1.265 58 K HN 1.623 nan 8.250 nan 0.000 0.432 59 L N 1.325 122.645 121.223 0.161 0.000 2.322 59 L HA 0.648 4.988 4.340 0.000 0.000 0.279 59 L C -0.622 176.348 176.870 0.167 0.000 1.036 59 L CA -0.224 54.777 54.840 0.268 0.000 0.807 59 L CB 1.819 44.033 42.059 0.259 0.000 1.226 59 L HN 0.767 nan 8.230 nan 0.000 0.433 60 E N 3.637 123.951 120.200 0.191 0.000 2.281 60 E HA 0.254 4.605 4.350 0.000 0.000 0.266 60 E C -1.415 175.212 176.600 0.045 0.000 0.893 60 E CA -0.583 55.876 56.400 0.098 0.000 0.798 60 E CB 1.473 31.205 29.700 0.053 0.000 1.245 60 E HN 0.646 nan 8.360 nan 0.000 0.410 61 N N 2.174 120.845 118.700 -0.047 0.000 2.434 61 N HA 0.273 5.013 4.740 0.000 0.000 0.272 61 N C -0.470 174.796 175.510 -0.407 0.000 1.040 61 N CA -0.291 52.525 53.050 -0.391 0.000 0.956 61 N CB 1.773 40.023 38.487 -0.395 0.000 1.108 61 N HN 0.176 nan 8.380 nan 0.000 0.481 62 K N 0.330 120.321 120.400 -0.682 0.000 2.328 62 K HA 0.354 4.675 4.320 0.000 0.000 0.246 62 K C -0.634 175.591 176.600 -0.624 0.000 0.955 62 K CA -0.800 55.098 56.287 -0.648 0.000 0.817 62 K CB 2.175 34.211 32.500 -0.774 0.000 1.208 62 K HN 0.516 nan 8.250 nan 0.000 0.432 63 T N 1.804 116.205 114.554 -0.256 0.000 2.799 63 T HA 0.268 4.618 4.350 0.000 0.000 0.286 63 T C -0.715 174.062 174.700 0.127 0.000 0.973 63 T CA -0.755 61.321 62.100 -0.041 0.000 1.035 63 T CB 0.386 69.258 68.868 0.007 0.000 0.932 63 T HN 0.304 nan 8.240 nan 0.000 0.469 64 L N 5.254 126.647 121.223 0.282 0.000 2.418 64 L HA 0.299 4.639 4.340 0.000 0.000 0.274 64 L C 0.685 177.683 176.870 0.213 0.000 1.135 64 L CA 0.176 55.200 54.840 0.305 0.000 0.870 64 L CB 0.279 42.460 42.059 0.204 0.000 1.154 64 L HN 0.715 nan 8.230 nan 0.000 0.462 65 E N 4.514 124.826 120.200 0.185 0.000 2.480 65 E HA 0.189 4.539 4.350 0.000 0.000 0.258 65 E C 1.035 177.741 176.600 0.178 0.000 0.984 65 E CA 0.769 57.254 56.400 0.142 0.000 0.930 65 E CB 0.140 29.902 29.700 0.104 0.000 0.936 65 E HN 0.949 nan 8.360 nan 0.000 0.466 66 G N 3.780 112.624 108.800 0.072 0.000 2.155 66 G HA2 -0.259 3.701 3.960 0.000 0.000 0.257 66 G HA3 -0.259 3.701 3.960 0.000 0.000 0.257 66 G C 0.061 174.828 174.900 -0.222 0.000 0.983 66 G CA 0.531 45.592 45.100 -0.064 0.000 0.676 66 G HN 0.735 nan 8.290 nan 0.000 0.528 67 W N -1.559 119.629 121.300 -0.186 0.000 2.977 67 W HA 0.433 5.093 4.660 0.000 0.000 0.236 67 W C 1.766 178.157 176.519 -0.213 0.000 1.053 67 W CA 0.553 57.675 57.345 -0.371 0.000 1.375 67 W CB 0.260 29.271 29.460 -0.748 0.000 0.814 67 W HN 1.153 nan 8.180 nan 0.000 0.713 68 G N 0.384 109.290 108.800 0.178 0.000 2.160 68 G HA2 -0.303 3.657 3.960 0.000 0.000 0.251 68 G HA3 -0.303 3.657 3.960 0.000 0.000 0.251 68 G C -0.336 174.809 174.900 0.409 0.000 1.008 68 G CA 0.113 45.346 45.100 0.222 0.000 0.724 68 G HN 0.092 nan 8.290 nan 0.000 0.514 69 Y N 0.707 121.120 120.300 0.187 0.000 2.354 69 Y HA 0.552 5.102 4.550 0.000 0.000 0.322 69 Y C 0.652 176.647 175.900 0.158 0.000 1.253 69 Y CA -1.899 56.311 58.100 0.184 0.000 1.272 69 Y CB 0.919 39.484 38.460 0.175 0.000 1.255 69 Y HN 0.098 nan 8.280 nan 0.000 0.500 70 D N 1.501 122.057 120.400 0.262 0.000 2.256 70 D HA 0.305 4.946 4.640 0.000 0.000 0.246 70 D C -1.254 175.069 176.300 0.037 0.000 1.042 70 D CA -0.084 53.924 54.000 0.015 0.000 0.841 70 D CB 1.904 42.649 40.800 -0.092 0.000 1.223 70 D HN 0.494 nan 8.370 nan 0.000 0.470 71 Y N -0.287 119.877 120.300 -0.228 0.000 2.513 71 Y HA 0.569 5.119 4.550 0.000 0.000 0.340 71 Y C -1.881 173.806 175.900 -0.355 0.000 1.055 71 Y CA -1.216 56.780 58.100 -0.174 0.000 1.020 71 Y CB 0.501 39.031 38.460 0.116 0.000 1.301 71 Y HN 0.168 nan 8.280 nan 0.000 0.453 72 Y N 1.685 122.096 120.300 0.184 0.000 2.496 72 Y HA 0.740 5.290 4.550 0.000 0.000 0.331 72 Y C -0.574 175.515 175.900 0.315 0.000 1.140 72 Y CA -1.607 56.576 58.100 0.139 0.000 1.166 72 Y CB 1.988 40.486 38.460 0.064 0.000 1.249 72 Y HN 0.549 nan 8.280 nan 0.000 0.479 73 V N 2.788 122.934 119.914 0.387 0.000 2.483 73 V HA 0.285 4.405 4.120 0.000 0.000 0.297 73 V C -1.344 174.950 176.094 0.333 0.000 1.027 73 V CA -0.910 61.614 62.300 0.374 0.000 0.855 73 V CB 1.595 33.578 31.823 0.266 0.000 0.995 73 V HN 0.590 nan 8.190 nan 0.000 0.424 74 F N 4.432 124.482 119.950 0.167 0.000 2.325 74 F HA 0.697 5.224 4.527 0.000 0.000 0.369 74 F C -0.244 175.611 175.800 0.091 0.000 1.095 74 F CA -0.323 57.742 58.000 0.109 0.000 1.082 74 F CB 0.841 39.895 39.000 0.091 0.000 1.289 74 F HN 0.602 nan 8.300 nan 0.000 0.462 75 D N 2.987 123.202 120.400 -0.309 0.000 2.497 75 D HA 0.420 5.060 4.640 0.000 0.000 0.243 75 D C -0.836 175.248 176.300 -0.360 0.000 1.039 75 D CA -0.318 53.538 54.000 -0.241 0.000 1.052 75 D CB 1.435 42.183 40.800 -0.086 0.000 1.344 75 D HN 0.438 nan 8.370 nan 0.000 0.553 76 K N -0.184 120.095 120.400 -0.202 0.000 3.162 76 K HA -0.092 4.228 4.320 0.000 0.000 0.268 76 K C -0.720 175.768 176.600 -0.186 0.000 1.062 76 K CA 0.020 56.211 56.287 -0.160 0.000 0.769 76 K CB -1.733 30.688 32.500 -0.132 0.000 1.274 76 K HN 0.174 nan 8.250 nan 0.000 0.478 77 V N 1.447 121.261 119.914 -0.165 0.000 2.572 77 V HA 0.104 4.224 4.120 0.000 0.000 0.291 77 V C 0.797 176.878 176.094 -0.023 0.000 1.039 77 V CA -0.011 62.239 62.300 -0.083 0.000 1.055 77 V CB 1.571 33.411 31.823 0.029 0.000 0.969 77 V HN 0.341 nan 8.190 nan 0.000 0.482 78 S N 2.673 118.374 115.700 0.002 0.000 2.536 78 S HA 0.491 4.961 4.470 0.000 0.000 0.298 78 S C -0.130 174.487 174.600 0.029 0.000 1.083 78 S CA -0.746 57.461 58.200 0.012 0.000 0.995 78 S CB 1.739 64.944 63.200 0.008 0.000 1.058 78 S HN 0.725 nan 8.310 nan 0.000 0.488 79 S N 3.171 118.886 115.700 0.025 0.000 2.568 79 S HA 0.193 4.663 4.470 0.000 0.000 0.282 79 S C -2.309 172.316 174.600 0.042 0.000 1.338 79 S CA -0.666 57.551 58.200 0.028 0.000 1.045 79 S CB -0.529 62.685 63.200 0.023 0.000 0.873 79 S HN 0.473 nan 8.310 nan 0.000 0.516 80 P HA 0.043 nan 4.420 nan 0.000 0.261 80 P C -0.365 177.002 177.300 0.111 0.000 1.173 80 P CA -0.165 62.991 63.100 0.094 0.000 0.760 80 P CB 0.112 31.888 31.700 0.125 0.000 0.783 81 V N 1.297 121.256 119.914 0.075 0.000 2.644 81 V HA 0.830 4.950 4.120 0.000 0.000 0.295 81 V C -0.122 175.971 176.094 -0.002 0.000 1.053 81 V CA -0.384 61.937 62.300 0.036 0.000 0.987 81 V CB 1.536 33.367 31.823 0.012 0.000 1.006 81 V HN 0.657 nan 8.190 nan 0.000 0.472 82 S N 1.717 117.380 115.700 -0.061 0.000 2.638 82 S HA 0.659 5.129 4.470 0.000 0.000 0.274 82 S C -0.184 174.321 174.600 -0.158 0.000 1.157 82 S CA -0.282 57.790 58.200 -0.213 0.000 0.826 82 S CB 1.154 64.004 63.200 -0.582 0.000 1.139 82 S HN 1.512 nan 8.310 nan 0.000 0.474 83 T N -0.228 114.213 114.554 -0.187 0.000 2.856 83 T HA 0.326 4.676 4.350 0.000 0.000 0.306 83 T C 0.469 175.117 174.700 -0.086 0.000 1.062 83 T CA -0.474 61.558 62.100 -0.113 0.000 1.083 83 T CB -0.143 68.663 68.868 -0.104 0.000 0.984 83 T HN 0.537 nan 8.240 nan 0.000 0.542 84 M N 2.267 121.841 119.600 -0.044 0.000 3.007 84 M HA 0.278 4.758 4.480 0.000 0.000 0.288 84 M C 0.081 176.386 176.300 0.009 0.000 1.246 84 M CA -0.211 55.081 55.300 -0.014 0.000 1.040 84 M CB -1.194 31.404 32.600 -0.003 0.000 1.254 84 M HN 0.802 nan 8.290 nan 0.000 0.517 85 M N -1.422 118.178 119.600 0.000 0.000 2.471 85 M HA 0.429 4.909 4.480 0.000 0.000 0.309 85 M C -0.417 175.921 176.300 0.062 0.000 1.186 85 M CA -0.272 55.047 55.300 0.031 0.000 1.008 85 M CB 1.561 34.168 32.600 0.010 0.000 1.551 85 M HN 0.124 nan 8.290 nan 0.000 0.477 86 H N 1.395 120.462 119.070 -0.005 0.000 2.517 86 H HA 0.405 4.961 4.556 0.000 0.000 0.317 86 H C -1.275 174.055 175.328 0.004 0.000 1.080 86 H CA -0.523 55.525 56.048 0.001 0.000 1.301 86 H CB 1.131 30.894 29.762 0.001 0.000 1.425 86 H HN 0.903 nan 8.280 nan 0.000 0.471 87 c N 6.002 124.395 118.600 -0.345 0.000 2.382 87 c HA 0.241 4.811 4.570 0.000 0.000 0.363 87 c C -1.506 172.480 174.090 -0.174 0.000 1.213 87 c CA -1.210 55.007 56.329 -0.186 0.000 2.363 87 c CB 1.069 43.491 42.510 -0.147 0.000 2.397 87 c HN 0.691 nan 8.230 nan 0.000 0.573 88 P HA 0.233 nan 4.420 nan 0.000 0.231 88 P C -0.009 177.277 177.300 -0.024 0.000 1.811 88 P CA 0.580 63.679 63.100 -0.002 0.000 1.051 88 P CB -0.462 31.246 31.700 0.013 0.000 1.951 93 E N 2.051 122.243 120.200 -0.013 0.000 2.285 93 E HA 0.440 4.790 4.350 0.000 0.000 0.254 93 E C -0.865 175.729 176.600 -0.010 0.000 1.011 93 E CA -1.154 55.242 56.400 -0.008 0.000 0.873 93 E CB 1.575 31.274 29.700 -0.001 0.000 1.229 93 E HN 0.208 nan 8.360 nan 0.000 0.422 94 K N 0.720 121.119 120.400 -0.001 0.000 2.227 94 K HA 0.317 4.637 4.320 0.000 0.000 0.280 94 K C -0.666 175.948 176.600 0.023 0.000 1.041 94 K CA -0.256 56.035 56.287 0.007 0.000 0.905 94 K CB 1.102 33.609 32.500 0.011 0.000 1.068 94 K HN 0.315 nan 8.250 nan 0.000 0.470 95 K N 1.901 122.320 120.400 0.032 0.000 2.508 95 K HA 0.291 4.611 4.320 0.000 0.000 0.260 95 K C -1.385 175.285 176.600 0.117 0.000 0.949 95 K CA -0.885 55.442 56.287 0.067 0.000 0.834 95 K CB 1.479 34.005 32.500 0.043 0.000 1.365 95 K HN 0.308 nan 8.250 nan 0.000 0.437 96 F N 2.979 122.922 119.950 -0.011 0.000 2.377 96 F HA 0.230 4.757 4.527 0.000 0.000 0.360 96 F C -0.558 175.245 175.800 0.005 0.000 1.147 96 F CA -0.699 57.295 58.000 -0.010 0.000 1.170 96 F CB 0.426 39.415 39.000 -0.018 0.000 1.339 96 F HN 0.057 nan 8.300 nan 0.000 0.552 97 V N 5.798 125.518 119.914 -0.324 0.000 2.387 97 V HA 0.134 4.255 4.120 0.000 0.000 0.260 97 V C 0.464 176.282 176.094 -0.461 0.000 1.054 97 V CA -0.227 61.912 62.300 -0.268 0.000 0.967 97 V CB 0.251 31.991 31.823 -0.138 0.000 1.036 97 V HN 0.723 nan 8.190 nan 0.000 0.481 98 T N 4.922 119.271 114.554 -0.341 0.000 2.856 98 T HA 0.560 4.911 4.350 0.000 0.000 0.292 98 T C 0.467 175.119 174.700 -0.079 0.000 0.980 98 T CA -0.144 61.786 62.100 -0.284 0.000 1.091 98 T CB 1.385 70.187 68.868 -0.110 0.000 0.936 98 T HN 0.872 nan 8.240 nan 0.000 0.503 99 A N 2.703 125.494 122.820 -0.048 0.000 2.354 99 A HA 0.427 4.747 4.320 0.000 0.000 0.269 99 A C -0.581 177.090 177.584 0.144 0.000 1.109 99 A CA -0.508 51.598 52.037 0.115 0.000 0.800 99 A CB -0.041 19.131 19.000 0.287 0.000 1.045 99 A HN 0.872 nan 8.150 nan 0.000 0.489 100 Y N 3.715 124.052 120.300 0.061 0.000 2.504 100 Y HA 0.330 4.880 4.550 0.000 0.000 0.351 100 Y C 0.257 176.199 175.900 0.070 0.000 0.988 100 Y CA -0.759 57.370 58.100 0.048 0.000 1.239 100 Y CB 0.564 39.045 38.460 0.035 0.000 1.128 100 Y HN 0.459 nan 8.280 nan 0.000 0.525 101 L N 5.667 126.711 121.223 -0.298 0.000 2.446 101 L HA 0.228 4.568 4.340 0.000 0.000 0.219 101 L C 1.678 178.272 176.870 -0.460 0.000 1.116 101 L CA 1.045 55.743 54.840 -0.238 0.000 0.844 101 L CB -1.660 40.320 42.059 -0.131 0.000 0.970 101 L HN 1.049 nan 8.230 nan 0.000 0.457 102 G N 0.422 108.597 108.800 -1.040 0.000 2.543 102 G HA2 -0.346 3.614 3.960 0.000 0.000 0.286 102 G HA3 -0.346 3.614 3.960 0.000 0.000 0.286 102 G C 0.761 175.438 174.900 -0.372 0.000 1.153 102 G CA 0.360 44.959 45.100 -0.836 0.000 0.968 102 G HN 0.257 nan 8.290 nan 0.000 0.544 103 D N 1.272 121.550 120.400 -0.204 0.000 2.305 103 D HA 0.271 4.911 4.640 0.000 0.000 0.206 103 D C 2.625 178.857 176.300 -0.115 0.000 0.974 103 D CA 1.126 55.042 54.000 -0.140 0.000 0.871 103 D CB -0.192 40.557 40.800 -0.085 0.000 0.947 103 D HN 0.659 nan 8.370 nan 0.000 0.516 104 A N 0.883 123.645 122.820 -0.096 0.000 2.121 104 A HA 0.024 4.344 4.320 0.000 0.000 0.218 104 A C 2.153 179.688 177.584 -0.081 0.000 1.154 104 A CA 1.462 53.470 52.037 -0.047 0.000 0.679 104 A CB -0.509 18.491 19.000 -0.001 0.000 0.795 104 A HN 0.251 nan 8.150 nan 0.000 0.458 105 G N -1.877 106.844 108.800 -0.131 0.000 2.985 105 G HA2 0.296 4.256 3.960 0.000 0.000 0.209 105 G HA3 0.296 4.256 3.960 0.000 0.000 0.209 105 G C 0.435 175.240 174.900 -0.158 0.000 1.165 105 G CA 0.088 45.095 45.100 -0.156 0.000 0.776 105 G HN 0.373 nan 8.290 nan 0.000 0.541 106 M N 2.112 121.619 119.600 -0.155 0.000 2.495 106 M HA 0.477 4.957 4.480 0.000 0.000 0.346 106 M C -0.284 175.946 176.300 -0.116 0.000 1.251 106 M CA -0.475 54.727 55.300 -0.164 0.000 1.249 106 M CB 0.078 32.548 32.600 -0.217 0.000 1.229 106 M HN -0.120 nan 8.290 nan 0.000 0.450 107 L N 2.683 123.840 121.223 -0.110 0.000 2.469 107 L HA 0.563 4.903 4.340 0.000 0.000 0.253 107 L C 0.584 177.437 176.870 -0.027 0.000 1.143 107 L CA -1.032 53.762 54.840 -0.077 0.000 0.804 107 L CB 0.565 42.539 42.059 -0.141 0.000 1.214 107 L HN 0.547 nan 8.230 nan 0.000 0.476 108 R N -0.241 120.259 120.500 -0.001 0.000 2.457 108 R HA 0.284 4.624 4.340 0.000 0.000 0.284 108 R C -1.141 175.188 176.300 0.048 0.000 1.024 108 R CA -0.644 55.480 56.100 0.040 0.000 1.025 108 R CB 0.619 30.945 30.300 0.042 0.000 1.063 108 R HN 0.394 nan 8.270 nan 0.000 0.493 109 Y N 2.380 122.677 120.300 -0.005 0.000 2.393 109 Y HA 0.179 4.729 4.550 0.000 0.000 0.338 109 Y C -0.715 175.178 175.900 -0.013 0.000 1.029 109 Y CA 0.202 58.296 58.100 -0.010 0.000 1.239 109 Y CB 0.784 39.249 38.460 0.008 0.000 1.170 109 Y HN 0.776 nan 8.280 nan 0.000 0.515 110 N N 2.679 121.292 118.700 -0.144 0.000 2.664 110 N HA 0.047 4.787 4.740 0.000 0.000 0.268 110 N C -0.345 175.077 175.510 -0.146 0.000 1.222 110 N CA 0.055 53.080 53.050 -0.042 0.000 0.805 110 N CB 0.868 39.333 38.487 -0.037 0.000 1.399 110 N HN 0.526 nan 8.380 nan 0.000 0.547 111 S N 1.993 117.667 115.700 -0.044 0.000 2.603 111 S HA 0.007 4.477 4.470 0.000 0.000 0.229 111 S C 1.318 175.892 174.600 -0.043 0.000 0.972 111 S CA 0.389 58.553 58.200 -0.060 0.000 0.935 111 S CB 0.053 63.296 63.200 0.071 0.000 0.769 111 S HN 0.517 nan 8.310 nan 0.000 0.536 112 K N 0.420 120.801 120.400 -0.032 0.000 2.148 112 K HA 0.170 4.490 4.320 0.000 0.000 0.204 112 K C 0.304 176.861 176.600 -0.071 0.000 1.050 112 K CA 0.723 56.994 56.287 -0.027 0.000 0.942 112 K CB -0.152 32.343 32.500 -0.009 0.000 0.724 112 K HN 0.400 nan 8.250 nan 0.000 0.446 113 L N 1.000 122.151 121.223 -0.119 0.000 2.354 113 L HA 0.415 4.755 4.340 0.000 0.000 0.264 113 L C -2.539 174.234 176.870 -0.163 0.000 1.008 113 L CA -2.409 52.330 54.840 -0.168 0.000 0.819 113 L CB 2.107 43.999 42.059 -0.278 0.000 1.339 113 L HN -0.110 nan 8.230 nan 0.000 0.420 114 P HA 0.355 nan 4.420 nan 0.000 0.290 114 P C -0.941 176.225 177.300 -0.224 0.000 1.275 114 P CA -0.458 62.525 63.100 -0.196 0.000 0.841 114 P CB 1.546 33.141 31.700 -0.174 0.000 1.042 115 I N 2.157 122.585 120.570 -0.235 0.000 2.379 115 I HA 0.157 4.327 4.170 0.000 0.000 0.290 115 I C 0.222 176.210 176.117 -0.215 0.000 1.063 115 I CA -0.532 60.666 61.300 -0.170 0.000 1.351 115 I CB 0.862 38.720 38.000 -0.237 0.000 1.410 115 I HN -0.016 nan 8.210 nan 0.000 0.505 116 V N 7.856 127.645 119.914 -0.209 0.000 2.357 116 V HA 0.328 4.448 4.120 0.000 0.000 0.284 116 V C -0.029 175.951 176.094 -0.191 0.000 1.018 116 V CA -0.590 61.488 62.300 -0.371 0.000 0.841 116 V CB 1.809 33.177 31.823 -0.759 0.000 0.991 116 V HN 0.522 nan 8.190 nan 0.000 0.437 117 V N 2.998 122.770 119.914 -0.236 0.000 2.495 117 V HA 0.636 4.756 4.120 0.000 0.000 0.298 117 V C -1.230 174.749 176.094 -0.191 0.000 1.031 117 V CA -0.934 61.325 62.300 -0.068 0.000 0.871 117 V CB 1.387 33.207 31.823 -0.004 0.000 0.988 117 V HN 0.630 nan 8.190 nan 0.000 0.432 118 Y N 3.153 123.554 120.300 0.168 0.000 2.353 118 Y HA 0.708 5.258 4.550 0.000 0.000 0.340 118 Y C 0.985 176.986 175.900 0.169 0.000 0.972 118 Y CA -0.258 57.919 58.100 0.128 0.000 1.157 118 Y CB 1.814 40.345 38.460 0.117 0.000 1.157 118 Y HN 0.960 nan 8.280 nan 0.000 0.495 119 T N 1.152 115.867 114.554 0.268 0.000 2.916 119 T HA 0.628 4.978 4.350 0.000 0.000 0.292 119 T C -3.014 171.808 174.700 0.203 0.000 1.064 119 T CA -3.062 59.198 62.100 0.267 0.000 1.011 119 T CB 2.278 71.275 68.868 0.215 0.000 1.152 119 T HN 0.085 nan 8.240 nan 0.000 0.510 120 P HA 0.193 nan 4.420 nan 0.000 0.271 120 P C 0.516 177.883 177.300 0.112 0.000 1.233 120 P CA -0.266 62.914 63.100 0.133 0.000 0.789 120 P CB 0.384 32.159 31.700 0.125 0.000 0.951 121 D N 1.235 121.685 120.400 0.084 0.000 2.149 121 D HA -0.200 4.441 4.640 0.000 0.000 0.194 121 D C 1.294 177.635 176.300 0.068 0.000 1.001 121 D CA 1.745 55.786 54.000 0.068 0.000 0.849 121 D CB -0.555 40.276 40.800 0.052 0.000 0.939 121 D HN 0.515 nan 8.370 nan 0.000 0.449 122 N N 0.762 119.505 118.700 0.072 0.000 2.300 122 N HA -0.080 4.661 4.740 0.000 0.000 0.179 122 N C 0.678 176.240 175.510 0.087 0.000 1.016 122 N CA 0.210 53.302 53.050 0.070 0.000 0.876 122 N CB -0.663 37.860 38.487 0.060 0.000 0.979 122 N HN 0.003 nan 8.380 nan 0.000 0.432 123 V N 1.825 121.805 119.914 0.110 0.000 2.572 123 V HA 0.099 4.219 4.120 0.000 0.000 0.291 123 V C -0.250 175.907 176.094 0.104 0.000 1.039 123 V CA -0.123 62.249 62.300 0.120 0.000 1.055 123 V CB 0.598 32.534 31.823 0.188 0.000 0.969 123 V HN 0.174 nan 8.190 nan 0.000 0.482 124 D N 2.781 123.262 120.400 0.135 0.000 2.228 124 D HA 0.623 5.263 4.640 0.000 0.000 0.247 124 D C -0.612 175.778 176.300 0.149 0.000 0.995 124 D CA -0.206 53.883 54.000 0.148 0.000 0.903 124 D CB 2.268 43.191 40.800 0.205 0.000 1.205 124 D HN 0.275 nan 8.370 nan 0.000 0.459 125 V N 1.882 121.836 119.914 0.066 0.000 2.555 125 V HA 0.489 4.609 4.120 0.000 0.000 0.302 125 V C 0.169 176.280 176.094 0.027 0.000 1.038 125 V CA -0.637 61.686 62.300 0.039 0.000 0.887 125 V CB 1.858 33.669 31.823 -0.019 0.000 0.991 125 V HN 0.364 nan 8.190 nan 0.000 0.434 126 K N 3.062 123.488 120.400 0.044 0.000 2.399 126 K HA 0.793 5.114 4.320 0.000 0.000 0.260 126 K C -1.709 174.950 176.600 0.097 0.000 1.049 126 K CA -0.862 55.400 56.287 -0.041 0.000 0.890 126 K CB 2.901 35.259 32.500 -0.235 0.000 1.430 126 K HN 0.727 nan 8.250 nan 0.000 0.459 127 Y N -1.708 118.563 120.300 -0.049 0.000 2.689 127 Y HA 0.670 5.220 4.550 0.000 0.000 0.333 127 Y C -1.468 174.439 175.900 0.012 0.000 1.208 127 Y CA -1.295 56.797 58.100 -0.013 0.000 1.055 127 Y CB 1.605 40.043 38.460 -0.037 0.000 1.304 127 Y HN 0.570 nan 8.280 nan 0.000 0.455 128 R N 1.573 122.228 120.500 0.258 0.000 2.535 128 R HA 0.672 5.012 4.340 0.000 0.000 0.274 128 R C -2.265 174.203 176.300 0.280 0.000 1.090 128 R CA -0.710 55.480 56.100 0.151 0.000 0.930 128 R CB 2.230 32.558 30.300 0.047 0.000 1.223 128 R HN 0.757 nan 8.270 nan 0.000 0.441 129 V N 3.735 123.768 119.914 0.199 0.000 2.732 129 V HA 0.389 4.509 4.120 0.000 0.000 0.297 129 V C -0.672 175.486 176.094 0.107 0.000 1.060 129 V CA 0.099 62.549 62.300 0.251 0.000 1.038 129 V CB 0.934 32.883 31.823 0.210 0.000 1.003 129 V HN 0.656 nan 8.190 nan 0.000 0.481 130 W N 2.894 124.231 121.300 0.063 0.000 2.785 130 W HA 0.638 5.298 4.660 0.000 0.000 0.333 130 W C -0.210 176.316 176.519 0.012 0.000 1.062 130 W CA -0.742 56.622 57.345 0.031 0.000 1.233 130 W CB 1.531 31.010 29.460 0.032 0.000 1.413 130 W HN 0.338 nan 8.180 nan 0.000 0.489 131 K N 2.122 122.628 120.400 0.177 0.000 2.259 131 K HA 0.840 5.160 4.320 0.000 0.000 0.249 131 K C -0.434 176.228 176.600 0.103 0.000 0.942 131 K CA -1.104 55.237 56.287 0.090 0.000 0.816 131 K CB 2.123 34.632 32.500 0.014 0.000 1.155 131 K HN 0.452 nan 8.250 nan 0.000 0.428 132 A N 1.968 124.830 122.820 0.070 0.000 2.331 132 A HA 0.147 4.467 4.320 0.000 0.000 0.283 132 A C -0.204 177.404 177.584 0.039 0.000 1.142 132 A CA -0.391 51.684 52.037 0.062 0.000 0.812 132 A CB 0.355 19.383 19.000 0.046 0.000 1.074 132 A HN 0.828 nan 8.150 nan 0.000 0.497 133 E N 1.277 121.502 120.200 0.041 0.000 2.373 133 E HA 0.035 4.385 4.350 0.000 0.000 0.267 133 E C 0.687 177.299 176.600 0.020 0.000 1.032 133 E CA -0.049 56.368 56.400 0.027 0.000 0.889 133 E CB 0.632 30.350 29.700 0.030 0.000 0.984 133 E HN 0.787 nan 8.360 nan 0.000 0.425 134 E N 2.481 122.688 120.200 0.012 0.000 2.268 134 E HA -0.108 4.242 4.350 0.000 0.000 0.195 134 E C 0.097 176.703 176.600 0.010 0.000 0.995 134 E CA 0.801 57.206 56.400 0.009 0.000 0.836 134 E CB 0.064 29.767 29.700 0.005 0.000 0.763 134 E HN 0.405 nan 8.360 nan 0.000 0.491 135 K N 1.055 121.462 120.400 0.012 0.000 2.322 135 K HA 0.317 4.637 4.320 0.000 0.000 0.283 135 K C -0.332 176.276 176.600 0.013 0.000 1.042 135 K CA 0.060 56.353 56.287 0.011 0.000 0.958 135 K CB 0.254 32.760 32.500 0.011 0.000 0.984 135 K HN 0.162 nan 8.250 nan 0.000 0.473 136 I N 3.269 123.846 120.570 0.011 0.000 2.411 136 I HA 0.241 4.411 4.170 0.000 0.000 0.284 136 I C -0.652 175.471 176.117 0.010 0.000 1.012 136 I CA -0.774 60.532 61.300 0.011 0.000 1.119 136 I CB 1.788 39.794 38.000 0.010 0.000 1.261 136 I HN 0.764 nan 8.210 nan 0.000 0.448 137 D N 5.468 125.875 120.400 0.011 0.000 2.442 137 D HA 0.413 5.053 4.640 0.000 0.000 0.254 137 D C -0.639 175.667 176.300 0.009 0.000 1.069 137 D CA -0.611 53.395 54.000 0.010 0.000 1.017 137 D CB 1.785 42.591 40.800 0.010 0.000 1.172 137 D HN 0.441 nan 8.370 nan 0.000 0.561 138 N N -0.540 118.165 118.700 0.008 0.000 2.459 138 N HA 0.496 5.236 4.740 0.000 0.000 0.288 138 N C -0.941 174.573 175.510 0.007 0.000 1.186 138 N CA -0.544 52.510 53.050 0.007 0.000 0.917 138 N CB 1.939 40.430 38.487 0.006 0.000 1.219 138 N HN 0.330 nan 8.380 nan 0.000 0.525 139 A N 1.205 124.029 122.820 0.007 0.000 2.260 139 A HA 0.397 4.717 4.320 0.000 0.000 0.314 139 A C 0.264 177.851 177.584 0.006 0.000 1.257 139 A CA -0.607 51.434 52.037 0.007 0.000 0.871 139 A CB 0.232 19.236 19.000 0.007 0.000 1.166 139 A HN 0.410 nan 8.150 nan 0.000 0.522 140 V N 2.722 122.640 119.914 0.006 0.000 2.872 140 V HA 0.048 4.168 4.120 0.000 0.000 0.307 140 V C 0.579 176.676 176.094 0.005 0.000 1.072 140 V CA -0.058 62.245 62.300 0.005 0.000 1.148 140 V CB 1.169 32.995 31.823 0.005 0.000 0.954 140 V HN 0.566 nan 8.190 nan 0.000 0.490 141 V N 5.733 125.650 119.914 0.004 0.000 2.406 141 V HA 0.762 4.882 4.120 0.000 0.000 0.272 141 V C 0.640 176.737 176.094 0.004 0.000 1.043 141 V CA 0.661 62.964 62.300 0.004 0.000 0.915 141 V CB 0.192 32.017 31.823 0.004 0.000 0.988 141 V HN 1.374 nan 8.190 nan 0.000 0.466 142 R N 0.000 120.502 120.500 0.004 0.000 2.786 142 R HA 0.000 4.340 4.340 0.000 0.000 0.208 142 R CA 0.000 56.102 56.100 0.004 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