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 2fp9_1_A DATA FIRST_RESID 29 DATA SEQUENCE PILKEILIEA PSYAPNSFTF DSTNKGFYTS VQDGRVIKYE GPNSGFVDFA DATA SEQUENCE YASPYWNKAF cENSTDAEKR PLcGRTYDIS YNLQNNQLYI VDCYYHLSVV DATA SEQUENCE GSEGGHATQL ATSVDGVPFK WLYAVTVDQR TGIVYFTDVS TLYDDRGVQQ DATA SEQUENCE IMDTSDKTGR LIKYDPSTKE TTLLLKELHV PGGAEVSADS SFVLVAEFLS DATA SEQUENCE HQIVKYWLEG PKKGTAEVLV KIPNPGNIKR NADGHFWVSS SEELDGNMHG DATA SEQUENCE RVDPKGIKFD EFGNILEVIP LPPPFAGEHF EQIQEHDGLL YIGTLFHGSV DATA SEQUENCE GILVY 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 29 P HA 0.000 nan 4.420 nan 0.000 0.216 29 P C 0.000 177.297 177.300 -0.006 0.000 1.155 29 P CA 0.000 63.097 63.100 -0.004 0.000 0.800 29 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 30 I N 0.285 120.851 120.570 -0.006 0.000 2.533 30 I HA 0.476 4.646 4.170 -0.000 0.000 0.290 30 I C -1.167 174.944 176.117 -0.009 0.000 1.056 30 I CA -0.996 60.299 61.300 -0.008 0.000 1.057 30 I CB 2.054 40.049 38.000 -0.009 0.000 1.240 30 I HN 0.412 nan 8.210 nan 0.000 0.423 31 L N 7.611 128.827 121.223 -0.012 0.000 2.433 31 L HA 0.300 4.640 4.340 -0.000 0.000 0.284 31 L C 0.786 177.645 176.870 -0.018 0.000 1.120 31 L CA -0.096 54.736 54.840 -0.014 0.000 0.879 31 L CB 0.465 42.514 42.059 -0.016 0.000 1.232 31 L HN 0.872 nan 8.230 nan 0.000 0.454 32 K N 2.977 123.367 120.400 -0.017 0.000 2.128 32 K HA 0.068 4.388 4.320 -0.000 0.000 0.202 32 K C 0.326 176.906 176.600 -0.034 0.000 1.050 32 K CA 0.647 56.923 56.287 -0.019 0.000 0.966 32 K CB 0.555 33.048 32.500 -0.011 0.000 0.759 32 K HN 0.653 nan 8.250 nan 0.000 0.454 33 E N 0.378 120.558 120.200 -0.032 0.000 2.356 33 E HA 0.325 4.675 4.350 -0.000 0.000 0.275 33 E C -1.700 174.876 176.600 -0.039 0.000 0.904 33 E CA -0.688 55.685 56.400 -0.045 0.000 0.757 33 E CB 1.742 31.424 29.700 -0.029 0.000 1.232 33 E HN 0.007 nan 8.360 nan 0.000 0.442 34 I N 3.182 123.717 120.570 -0.057 0.000 2.619 34 I HA 0.414 4.584 4.170 -0.000 0.000 0.292 34 I C -2.148 173.953 176.117 -0.027 0.000 1.100 34 I CA -0.596 60.682 61.300 -0.037 0.000 1.043 34 I CB 1.562 39.541 38.000 -0.035 0.000 1.239 34 I HN 0.566 nan 8.210 nan 0.000 0.420 35 L N 8.116 129.344 121.223 0.008 0.000 2.319 35 L HA 0.550 4.890 4.340 -0.000 0.000 0.281 35 L C -0.846 176.056 176.870 0.053 0.000 1.005 35 L CA -0.591 54.267 54.840 0.031 0.000 0.828 35 L CB 1.499 43.577 42.059 0.033 0.000 1.227 35 L HN 0.562 nan 8.230 nan 0.000 0.415 36 I N 2.864 123.472 120.570 0.063 0.000 2.315 36 I HA 0.146 4.316 4.170 -0.000 0.000 0.291 36 I C 0.395 176.598 176.117 0.144 0.000 1.006 36 I CA -0.359 60.994 61.300 0.087 0.000 1.265 36 I CB 1.635 39.637 38.000 0.004 0.000 1.387 36 I HN 0.597 nan 8.210 nan 0.000 0.475 37 E N 6.704 126.995 120.200 0.151 0.000 2.229 37 E HA 0.590 4.940 4.350 -0.000 0.000 0.283 37 E C -0.810 175.839 176.600 0.081 0.000 1.030 37 E CA -0.496 55.971 56.400 0.113 0.000 0.836 37 E CB 1.133 30.891 29.700 0.098 0.000 1.068 37 E HN 0.681 nan 8.360 nan 0.000 0.401 38 A N 5.100 127.846 122.820 -0.123 0.000 2.288 38 A HA 0.680 5.000 4.320 -0.000 0.000 0.328 38 A C -2.325 175.029 177.584 -0.384 0.000 1.123 38 A CA -1.593 50.086 52.037 -0.597 0.000 0.861 38 A CB 0.577 19.184 19.000 -0.655 0.000 1.272 38 A HN 0.730 nan 8.150 nan 0.000 0.490 39 P HA 0.296 nan 4.420 nan 0.000 0.277 39 P C 0.715 177.938 177.300 -0.129 0.000 1.271 39 P CA 0.774 63.761 63.100 -0.189 0.000 0.795 39 P CB 1.158 32.772 31.700 -0.144 0.000 1.101 40 S N -0.178 115.511 115.700 -0.019 0.000 4.150 40 S HA -0.282 4.188 4.470 -0.000 0.000 0.551 40 S C -0.479 174.204 174.600 0.139 0.000 1.874 40 S CA 1.670 59.899 58.200 0.048 0.000 4.241 40 S CB -1.754 61.464 63.200 0.029 0.000 0.292 40 S HN 0.797 nan 8.310 nan 0.000 0.469 41 Y N -0.568 119.688 120.300 -0.073 0.000 2.598 41 Y HA 0.434 4.984 4.550 0.000 0.000 0.333 41 Y C -0.342 175.520 175.900 -0.062 0.000 1.196 41 Y CA 0.500 58.569 58.100 -0.052 0.000 1.145 41 Y CB 0.661 39.092 38.460 -0.048 0.000 1.349 41 Y HN 2.024 nan 8.280 nan 0.000 0.469 42 A N 3.507 126.138 122.820 -0.315 0.000 2.632 42 A HA -0.097 4.223 4.320 -0.000 0.000 0.294 42 A C -3.014 174.487 177.584 -0.138 0.000 1.447 42 A CA 0.131 52.062 52.037 -0.177 0.000 0.728 42 A CB -1.874 17.124 19.000 -0.004 0.000 1.102 42 A HN 0.286 nan 8.150 nan 0.000 0.422 43 P HA 0.230 nan 4.420 nan 0.000 0.275 43 P C 0.490 177.644 177.300 -0.244 0.000 1.276 43 P CA 0.118 63.134 63.100 -0.141 0.000 0.782 43 P CB 0.440 32.150 31.700 0.017 0.000 0.851 44 N N 1.493 119.972 118.700 -0.369 0.000 2.159 44 N HA 0.041 4.781 4.740 -0.000 0.000 0.217 44 N C -0.513 174.692 175.510 -0.509 0.000 1.223 44 N CA -0.245 52.599 53.050 -0.344 0.000 0.896 44 N CB 0.477 38.816 38.487 -0.246 0.000 1.064 44 N HN 0.323 nan 8.380 nan 0.000 0.518 45 S N -1.003 114.211 115.700 -0.811 0.000 2.611 45 S HA 0.758 5.228 4.470 -0.000 0.000 0.268 45 S C -1.684 172.279 174.600 -1.062 0.000 1.156 45 S CA -0.830 56.870 58.200 -0.834 0.000 0.817 45 S CB 1.036 64.020 63.200 -0.360 0.000 1.122 45 S HN -0.023 nan 8.310 nan 0.000 0.466 46 F N -0.121 119.733 119.950 -0.160 0.000 2.601 46 F HA 0.879 5.406 4.527 0.000 0.000 0.309 46 F C 0.369 175.920 175.800 -0.414 0.000 1.089 46 F CA -0.382 57.413 58.000 -0.343 0.000 0.940 46 F CB 2.237 40.909 39.000 -0.547 0.000 1.273 46 F HN 0.932 nan 8.300 nan 0.000 0.450 47 T N 1.093 115.413 114.554 -0.390 0.000 2.762 47 T HA 0.809 5.159 4.350 -0.000 0.000 0.301 47 T C -2.092 172.185 174.700 -0.704 0.000 1.299 47 T CA -0.600 61.229 62.100 -0.453 0.000 1.005 47 T CB 0.912 69.747 68.868 -0.055 0.000 1.377 47 T HN 0.317 nan 8.240 nan 0.000 0.504 48 F N 1.312 121.255 119.950 -0.012 0.000 2.613 48 F HA 0.537 5.064 4.527 0.000 0.000 0.310 48 F C -0.063 175.547 175.800 -0.316 0.000 1.085 48 F CA -0.967 56.960 58.000 -0.120 0.000 0.945 48 F CB 1.659 40.428 39.000 -0.385 0.000 1.298 48 F HN 0.616 nan 8.300 nan 0.000 0.455 49 D N -0.777 119.489 120.400 -0.223 0.000 2.567 49 D HA 0.373 5.013 4.640 -0.000 0.000 0.275 49 D C 0.622 176.801 176.300 -0.201 0.000 1.195 49 D CA -0.629 52.982 54.000 -0.649 0.000 1.087 49 D CB 0.130 40.477 40.800 -0.755 0.000 1.165 49 D HN 0.313 nan 8.370 nan 0.000 0.609 50 S N -1.258 114.366 115.700 -0.128 0.000 2.371 50 S HA -0.155 4.315 4.470 -0.000 0.000 0.224 50 S C 1.918 176.516 174.600 -0.003 0.000 1.029 50 S CA 1.228 59.425 58.200 -0.005 0.000 0.978 50 S CB -0.782 62.443 63.200 0.041 0.000 0.833 50 S HN 0.660 nan 8.310 nan 0.000 0.466 51 T N 1.759 116.302 114.554 -0.018 0.000 2.680 51 T HA -0.248 4.102 4.350 -0.000 0.000 0.268 51 T C 0.858 175.553 174.700 -0.008 0.000 1.033 51 T CA 1.668 63.759 62.100 -0.016 0.000 1.152 51 T CB -0.884 67.966 68.868 -0.030 0.000 0.859 51 T HN 0.670 nan 8.240 nan 0.000 0.452 52 N N -0.075 118.628 118.700 0.005 0.000 2.725 52 N HA -0.159 4.581 4.740 -0.000 0.000 0.249 52 N C -1.264 174.275 175.510 0.050 0.000 1.103 52 N CA 0.387 53.474 53.050 0.062 0.000 0.707 52 N CB -0.539 37.981 38.487 0.056 0.000 1.043 52 N HN 0.485 nan 8.380 nan 0.000 0.553 53 K N 0.545 120.946 120.400 0.002 0.000 2.358 53 K HA 0.594 4.914 4.320 -0.000 0.000 0.260 53 K C 0.650 177.210 176.600 -0.068 0.000 0.956 53 K CA -0.137 56.132 56.287 -0.030 0.000 0.834 53 K CB 1.766 34.221 32.500 -0.076 0.000 1.102 53 K HN 0.302 nan 8.250 nan 0.000 0.431 54 G N 2.303 111.107 108.800 0.005 0.000 2.693 54 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.226 54 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.226 54 G C -0.776 174.191 174.900 0.112 0.000 1.354 54 G CA -0.140 44.937 45.100 -0.039 0.000 0.873 54 G HN 0.679 nan 8.290 nan 0.000 0.562 55 F N -2.849 117.013 119.950 -0.147 0.000 2.686 55 F HA 0.811 5.338 4.527 -0.000 0.000 0.311 55 F C -0.940 174.592 175.800 -0.447 0.000 1.128 55 F CA -2.320 55.506 58.000 -0.291 0.000 0.946 55 F CB 0.793 39.638 39.000 -0.260 0.000 1.336 55 F HN 0.658 nan 8.300 nan 0.000 0.457 56 Y N -0.075 120.191 120.300 -0.057 0.000 2.446 56 Y HA 0.713 5.263 4.550 -0.000 0.000 0.338 56 Y C 0.348 176.317 175.900 0.115 0.000 1.055 56 Y CA -0.900 57.179 58.100 -0.035 0.000 1.101 56 Y CB 2.226 40.601 38.460 -0.142 0.000 1.221 56 Y HN 0.931 nan 8.280 nan 0.000 0.460 57 T N 0.887 115.597 114.554 0.259 0.000 2.853 57 T HA 0.575 4.925 4.350 -0.000 0.000 0.311 57 T C -1.410 173.277 174.700 -0.021 0.000 1.307 57 T CA -0.840 61.321 62.100 0.101 0.000 1.019 57 T CB 0.872 69.917 68.868 0.295 0.000 1.264 57 T HN 0.658 nan 8.240 nan 0.000 0.497 58 S N 1.543 117.150 115.700 -0.155 0.000 2.501 58 S HA 0.874 5.344 4.470 -0.000 0.000 0.301 58 S C 0.009 174.493 174.600 -0.193 0.000 1.096 58 S CA -0.587 57.512 58.200 -0.169 0.000 1.063 58 S CB 1.290 64.365 63.200 -0.208 0.000 1.042 58 S HN 1.130 nan 8.310 nan 0.000 0.494 59 V N -0.051 119.766 119.914 -0.162 0.000 3.145 59 V HA 0.601 4.721 4.120 -0.000 0.000 0.311 59 V C 1.187 177.218 176.094 -0.105 0.000 1.238 59 V CA -0.879 61.342 62.300 -0.132 0.000 1.066 59 V CB 1.170 32.932 31.823 -0.101 0.000 1.144 59 V HN 0.759 nan 8.190 nan 0.000 0.465 60 Q N 1.653 121.430 119.800 -0.039 0.000 2.050 60 Q HA -0.161 4.179 4.340 -0.000 0.000 0.202 60 Q C 1.366 177.364 176.000 -0.004 0.000 0.980 60 Q CA 2.549 58.340 55.803 -0.019 0.000 0.840 60 Q CB -0.643 28.129 28.738 0.058 0.000 0.898 60 Q HN 1.062 nan 8.270 nan 0.000 0.424 61 D N -1.896 118.532 120.400 0.046 0.000 2.344 61 D HA 0.136 4.776 4.640 -0.000 0.000 0.242 61 D C 0.917 177.380 176.300 0.272 0.000 1.159 61 D CA 0.698 54.779 54.000 0.133 0.000 0.859 61 D CB -0.368 40.536 40.800 0.174 0.000 0.925 61 D HN 0.408 nan 8.370 nan 0.000 0.510 62 G N 0.051 108.921 108.800 0.116 0.000 2.199 62 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.254 62 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.254 62 G C 0.438 175.285 174.900 -0.089 0.000 0.982 62 G CA -0.080 45.082 45.100 0.104 0.000 0.632 62 G HN 0.488 nan 8.290 nan 0.000 0.529 63 R N -0.312 120.067 120.500 -0.201 0.000 2.694 63 R HA 0.470 4.810 4.340 -0.000 0.000 0.268 63 R C -0.183 175.937 176.300 -0.300 0.000 1.061 63 R CA -0.088 55.748 56.100 -0.440 0.000 1.133 63 R CB 1.171 31.218 30.300 -0.421 0.000 1.020 63 R HN 0.082 nan 8.270 nan 0.000 0.475 64 V N 5.026 124.734 119.914 -0.343 0.000 2.334 64 V HA 0.307 4.427 4.120 -0.000 0.000 0.281 64 V C 0.225 176.262 176.094 -0.095 0.000 1.016 64 V CA -0.482 61.727 62.300 -0.153 0.000 0.832 64 V CB 0.968 32.740 31.823 -0.084 0.000 0.999 64 V HN 0.562 nan 8.190 nan 0.000 0.439 65 I N 2.147 122.705 120.570 -0.020 0.000 2.822 65 I HA 0.719 4.889 4.170 -0.000 0.000 0.312 65 I C -0.458 175.711 176.117 0.087 0.000 1.011 65 I CA -0.868 60.456 61.300 0.040 0.000 1.105 65 I CB 1.812 39.831 38.000 0.032 0.000 1.291 65 I HN 0.468 nan 8.210 nan 0.000 0.474 66 K N 2.646 123.049 120.400 0.006 0.000 2.397 66 K HA 0.311 4.631 4.320 -0.000 0.000 0.253 66 K C -1.941 174.455 176.600 -0.340 0.000 0.932 66 K CA -0.675 55.417 56.287 -0.325 0.000 0.795 66 K CB 1.756 33.894 32.500 -0.603 0.000 1.159 66 K HN 0.673 nan 8.250 nan 0.000 0.424 67 Y N 3.954 123.719 120.300 -0.892 0.000 2.404 67 Y HA 0.106 4.656 4.550 0.000 0.000 0.344 67 Y C 0.844 176.259 175.900 -0.808 0.000 0.995 67 Y CA -0.165 57.221 58.100 -1.189 0.000 1.201 67 Y CB 1.114 38.427 38.460 -1.911 0.000 1.151 67 Y HN 0.714 nan 8.280 nan 0.000 0.517 68 E N 3.681 123.375 120.200 -0.843 0.000 2.216 68 E HA 0.191 4.541 4.350 -0.000 0.000 0.192 68 E C 0.932 177.050 176.600 -0.804 0.000 0.988 68 E CA 1.012 57.017 56.400 -0.658 0.000 0.834 68 E CB -0.072 29.355 29.700 -0.455 0.000 0.772 68 E HN 0.892 nan 8.360 nan 0.000 0.479 69 G N 0.679 108.578 108.800 -1.500 0.000 2.357 69 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.643 69 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.643 69 G C -2.362 172.005 174.900 -0.888 0.000 1.358 69 G CA -0.313 44.069 45.100 -1.196 0.000 0.986 69 G HN -0.196 nan 8.290 nan 0.000 0.620 70 P HA -0.132 nan 4.420 nan 0.000 0.219 70 P C 1.306 178.550 177.300 -0.092 0.000 1.146 70 P CA 1.086 64.151 63.100 -0.058 0.000 0.808 70 P CB 0.096 31.813 31.700 0.028 0.000 0.779 71 N N 0.318 118.930 118.700 -0.146 0.000 2.022 71 N HA -0.103 4.637 4.740 -0.000 0.000 0.194 71 N C 1.840 177.277 175.510 -0.121 0.000 1.057 71 N CA 2.220 55.202 53.050 -0.112 0.000 0.849 71 N CB -0.302 38.120 38.487 -0.108 0.000 1.044 71 N HN 0.190 nan 8.380 nan 0.000 0.424 72 S N -0.203 115.384 115.700 -0.187 0.000 2.556 72 S HA 0.301 4.771 4.470 -0.000 0.000 0.216 72 S C 0.962 175.466 174.600 -0.160 0.000 0.970 72 S CA 0.653 58.764 58.200 -0.149 0.000 0.912 72 S CB 0.253 63.376 63.200 -0.129 0.000 0.790 72 S HN 0.625 nan 8.310 nan 0.000 0.504 73 G N 1.040 109.677 108.800 -0.271 0.000 2.562 73 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.250 73 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.250 73 G C -0.496 174.275 174.900 -0.214 0.000 1.269 73 G CA -0.162 44.850 45.100 -0.147 0.000 0.919 73 G HN 0.443 nan 8.290 nan 0.000 0.574 74 F N 0.367 120.370 119.950 0.089 0.000 2.377 74 F HA 0.601 5.128 4.527 0.000 0.000 0.328 74 F C 1.126 176.913 175.800 -0.021 0.000 1.094 74 F CA 0.292 58.317 58.000 0.043 0.000 1.093 74 F CB 1.821 40.857 39.000 0.060 0.000 1.214 74 F HN 0.616 nan 8.300 nan 0.000 0.518 75 V N -1.568 118.419 119.914 0.121 0.000 3.130 75 V HA 0.519 4.639 4.120 -0.000 0.000 0.310 75 V C -1.006 175.124 176.094 0.060 0.000 1.158 75 V CA -1.273 61.072 62.300 0.075 0.000 1.029 75 V CB 1.725 33.564 31.823 0.028 0.000 1.057 75 V HN 0.472 nan 8.190 nan 0.000 0.436 76 D N 0.759 121.171 120.400 0.020 0.000 2.414 76 D HA 0.311 4.951 4.640 -0.000 0.000 0.242 76 D C -0.154 176.137 176.300 -0.016 0.000 1.129 76 D CA 0.298 54.245 54.000 -0.089 0.000 0.885 76 D CB 1.409 42.121 40.800 -0.146 0.000 1.198 76 D HN 0.651 nan 8.370 nan 0.000 0.437 77 F N 1.118 120.883 119.950 -0.309 0.000 2.522 77 F HA 0.436 4.963 4.527 -0.000 0.000 0.275 77 F C -0.025 175.529 175.800 -0.410 0.000 0.890 77 F CA 0.293 58.157 58.000 -0.228 0.000 1.157 77 F CB 0.107 39.090 39.000 -0.029 0.000 1.117 77 F HN 0.378 nan 8.300 nan 0.000 0.787 78 A N -0.928 121.529 122.820 -0.604 0.000 2.515 78 A HA 0.687 5.007 4.320 -0.000 0.000 0.296 78 A C -2.273 174.692 177.584 -1.030 0.000 1.094 78 A CA -0.349 51.225 52.037 -0.771 0.000 0.718 78 A CB 0.636 19.349 19.000 -0.478 0.000 1.307 78 A HN 0.205 nan 8.150 nan 0.000 0.408 79 Y N 0.228 120.238 120.300 -0.483 0.000 2.329 79 Y HA 0.547 5.097 4.550 -0.000 0.000 0.328 79 Y C 1.116 176.832 175.900 -0.307 0.000 0.992 79 Y CA -0.309 57.520 58.100 -0.451 0.000 1.151 79 Y CB 1.499 39.618 38.460 -0.568 0.000 1.150 79 Y HN 0.825 nan 8.280 nan 0.000 0.450 80 A N 1.780 124.533 122.820 -0.111 0.000 1.948 80 A HA -0.159 4.161 4.320 -0.000 0.000 0.220 80 A C 1.472 178.868 177.584 -0.313 0.000 1.177 80 A CA 1.785 53.756 52.037 -0.109 0.000 0.636 80 A CB -0.499 18.497 19.000 -0.007 0.000 0.815 80 A HN 0.560 nan 8.150 nan 0.000 0.449 81 S N -0.102 115.333 115.700 -0.442 0.000 2.474 81 S HA 0.386 4.856 4.470 -0.000 0.000 0.276 81 S C -1.673 172.727 174.600 -0.333 0.000 1.227 81 S CA -1.427 56.222 58.200 -0.918 0.000 1.050 81 S CB 0.840 63.733 63.200 -0.513 0.000 0.939 81 S HN 0.123 nan 8.310 nan 0.000 0.490 82 P HA -0.047 nan 4.420 nan 0.000 0.226 82 P C -0.457 176.367 177.300 -0.792 0.000 1.146 82 P CA 1.191 63.896 63.100 -0.657 0.000 0.773 82 P CB -0.121 30.985 31.700 -0.990 0.000 0.772 83 Y N -5.359 114.931 120.300 -0.016 0.000 2.682 83 Y HA 0.302 4.852 4.550 0.000 0.000 0.251 83 Y C 0.570 176.514 175.900 0.073 0.000 1.172 83 Y CA -1.525 56.577 58.100 0.002 0.000 1.186 83 Y CB -0.923 37.530 38.460 -0.011 0.000 1.216 83 Y HN -0.149 nan 8.280 nan 0.000 0.540 84 W N 4.704 126.029 121.300 0.042 0.000 2.435 84 W HA 0.000 4.660 4.660 0.000 0.000 0.337 84 W C 0.187 176.689 176.519 -0.029 0.000 1.300 84 W CA 0.640 57.993 57.345 0.014 0.000 1.298 84 W CB 0.203 29.627 29.460 -0.060 0.000 1.217 84 W HN 0.357 nan 8.180 nan 0.000 0.565 85 N N 4.166 122.564 118.700 -0.502 0.000 2.260 85 N HA 0.185 4.925 4.740 -0.000 0.000 0.293 85 N C 0.514 175.523 175.510 -0.835 0.000 1.058 85 N CA -0.840 51.952 53.050 -0.430 0.000 0.824 85 N CB 1.773 40.172 38.487 -0.145 0.000 1.551 85 N HN 0.501 nan 8.380 nan 0.000 0.475 86 K N 2.167 122.281 120.400 -0.476 0.000 2.044 86 K HA -0.187 4.133 4.320 -0.000 0.000 0.210 86 K C 1.810 178.250 176.600 -0.266 0.000 1.049 86 K CA 2.130 58.210 56.287 -0.345 0.000 0.927 86 K CB -0.253 32.272 32.500 0.042 0.000 0.713 86 K HN 0.680 nan 8.250 nan 0.000 0.443 87 A N 0.170 122.897 122.820 -0.155 0.000 1.873 87 A HA -0.136 4.184 4.320 -0.000 0.000 0.215 87 A C 1.989 179.534 177.584 -0.066 0.000 1.186 87 A CA 1.364 53.357 52.037 -0.073 0.000 0.616 87 A CB -0.672 18.311 19.000 -0.028 0.000 0.823 87 A HN 0.518 nan 8.150 nan 0.000 0.442 88 F N -0.928 118.872 119.950 -0.250 0.000 2.512 88 F HA 0.008 4.535 4.527 -0.000 0.000 0.296 88 F C 1.968 177.592 175.800 -0.292 0.000 1.110 88 F CA 0.968 58.832 58.000 -0.227 0.000 1.446 88 F CB 0.014 38.892 39.000 -0.203 0.000 1.092 88 F HN 0.261 nan 8.300 nan 0.000 0.554 89 c N 0.061 118.362 118.600 -0.498 0.000 2.535 89 c HA 0.093 4.663 4.570 -0.000 0.000 0.310 89 c C 1.057 174.956 174.090 -0.319 0.000 1.344 89 c CA -0.148 55.791 56.329 -0.651 0.000 1.831 89 c CB -0.805 40.989 42.510 -1.193 0.000 2.284 89 c HN 0.433 nan 8.230 nan 0.000 0.523 90 E N 1.569 121.638 120.200 -0.218 0.000 2.414 90 E HA -0.012 4.338 4.350 -0.000 0.000 0.263 90 E C -0.001 176.628 176.600 0.049 0.000 1.000 90 E CA 0.306 56.805 56.400 0.164 0.000 0.914 90 E CB -0.065 29.784 29.700 0.249 0.000 0.948 90 E HN 0.573 nan 8.360 nan 0.000 0.444 91 N N 1.233 119.986 118.700 0.088 0.000 2.713 91 N HA -0.278 4.463 4.740 -0.000 0.000 0.251 91 N C -0.693 174.794 175.510 -0.038 0.000 1.117 91 N CA 0.746 53.812 53.050 0.027 0.000 0.770 91 N CB -1.010 37.491 38.487 0.022 0.000 1.137 91 N HN 0.546 nan 8.380 nan 0.000 0.566 92 S N -0.381 115.273 115.700 -0.077 0.000 2.549 92 S HA 0.267 4.737 4.470 -0.000 0.000 0.279 92 S C 1.461 175.982 174.600 -0.132 0.000 1.321 92 S CA 0.400 58.511 58.200 -0.148 0.000 1.054 92 S CB 1.333 64.384 63.200 -0.249 0.000 0.899 92 S HN 0.290 nan 8.310 nan 0.000 0.497 93 T N -0.192 114.271 114.554 -0.151 0.000 3.014 93 T HA 0.133 4.483 4.350 -0.000 0.000 0.250 93 T C 0.246 174.862 174.700 -0.141 0.000 1.060 93 T CA 0.294 62.295 62.100 -0.165 0.000 1.040 93 T CB -0.442 68.304 68.868 -0.204 0.000 0.971 93 T HN 0.725 nan 8.240 nan 0.000 0.497 94 D N 1.306 121.621 120.400 -0.142 0.000 2.351 94 D HA 0.510 5.150 4.640 -0.000 0.000 0.251 94 D C 1.206 177.437 176.300 -0.115 0.000 1.137 94 D CA -0.108 53.822 54.000 -0.117 0.000 0.879 94 D CB 1.300 42.034 40.800 -0.110 0.000 1.181 94 D HN 0.139 nan 8.370 nan 0.000 0.448 95 A N 3.883 126.654 122.820 -0.081 0.000 2.119 95 A HA -0.066 4.254 4.320 -0.000 0.000 0.216 95 A C 1.718 179.253 177.584 -0.081 0.000 1.152 95 A CA 0.476 52.470 52.037 -0.072 0.000 0.708 95 A CB -0.319 18.659 19.000 -0.038 0.000 0.805 95 A HN 0.612 nan 8.150 nan 0.000 0.460 96 E N 0.543 120.704 120.200 -0.064 0.000 2.347 96 E HA -0.079 4.271 4.350 -0.000 0.000 0.196 96 E C 1.393 177.960 176.600 -0.055 0.000 1.008 96 E CA 0.645 57.019 56.400 -0.044 0.000 0.852 96 E CB -0.173 29.520 29.700 -0.012 0.000 0.783 96 E HN 0.596 nan 8.360 nan 0.000 0.505 97 K N 0.473 120.811 120.400 -0.104 0.000 2.439 97 K HA 0.011 4.331 4.320 -0.000 0.000 0.197 97 K C 1.975 178.500 176.600 -0.125 0.000 1.041 97 K CA 0.228 56.436 56.287 -0.132 0.000 0.970 97 K CB 0.114 32.380 32.500 -0.391 0.000 0.773 97 K HN 0.046 nan 8.250 nan 0.000 0.479 98 R N 0.418 120.784 120.500 -0.224 0.000 2.066 98 R HA -0.092 4.248 4.340 -0.000 0.000 0.232 98 R C -0.835 175.074 176.300 -0.651 0.000 1.131 98 R CA 1.092 56.941 56.100 -0.419 0.000 0.955 98 R CB -1.310 28.658 30.300 -0.553 0.000 0.851 98 R HN 0.079 nan 8.270 nan 0.000 0.432 99 P HA -0.225 nan 4.420 nan 0.000 0.216 99 P C 1.362 178.653 177.300 -0.015 0.000 1.154 99 P CA 1.255 64.131 63.100 -0.374 0.000 0.865 99 P CB 0.007 31.654 31.700 -0.088 0.000 0.789 100 L N -1.460 119.809 121.223 0.076 0.000 2.127 100 L HA -0.087 4.253 4.340 -0.000 0.000 0.203 100 L C 2.037 179.089 176.870 0.304 0.000 1.080 100 L CA 1.717 56.698 54.840 0.235 0.000 0.768 100 L CB -0.882 41.291 42.059 0.190 0.000 0.924 100 L HN 0.076 nan 8.230 nan 0.000 0.444 101 c N 0.205 118.926 118.600 0.201 0.000 2.450 101 c HA 0.235 4.805 4.570 -0.000 0.000 0.279 101 c C 1.434 175.705 174.090 0.302 0.000 1.335 101 c CA 0.584 57.044 56.329 0.219 0.000 1.749 101 c CB -1.218 41.341 42.510 0.081 0.000 1.963 101 c HN 0.786 nan 8.230 nan 0.000 0.501 102 G N 0.001 108.958 108.800 0.262 0.000 2.781 102 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.683 102 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.683 102 G C -0.757 174.259 174.900 0.193 0.000 1.390 102 G CA -0.491 44.809 45.100 0.333 0.000 0.850 102 G HN 0.416 nan 8.290 nan 0.000 0.557 103 R N 0.196 120.851 120.500 0.257 0.000 2.518 103 R HA 0.540 4.880 4.340 -0.000 0.000 0.287 103 R C -0.457 175.914 176.300 0.118 0.000 1.135 103 R CA -0.296 55.881 56.100 0.128 0.000 0.967 103 R CB 1.094 31.488 30.300 0.156 0.000 1.212 103 R HN 0.791 nan 8.270 nan 0.000 0.422 104 T N 4.423 118.944 114.554 -0.056 0.000 2.806 104 T HA 0.297 4.647 4.350 -0.000 0.000 0.290 104 T C 0.650 175.190 174.700 -0.265 0.000 0.966 104 T CA 0.022 62.093 62.100 -0.048 0.000 1.060 104 T CB 0.780 69.602 68.868 -0.075 0.000 0.927 104 T HN 0.423 nan 8.240 nan 0.000 0.485 105 Y N 0.707 120.980 120.300 -0.046 0.000 2.507 105 Y HA 0.287 4.837 4.550 0.000 0.000 0.263 105 Y C 0.956 176.740 175.900 -0.194 0.000 1.093 105 Y CA -0.191 57.814 58.100 -0.157 0.000 1.285 105 Y CB 0.861 39.212 38.460 -0.182 0.000 1.115 105 Y HN 0.531 nan 8.280 nan 0.000 0.533 106 D N -0.672 119.715 120.400 -0.023 0.000 2.683 106 D HA 0.402 5.042 4.640 -0.000 0.000 0.246 106 D C -1.549 174.741 176.300 -0.017 0.000 1.238 106 D CA -0.430 53.552 54.000 -0.030 0.000 0.759 106 D CB 1.606 42.430 40.800 0.040 0.000 1.349 106 D HN 0.023 nan 8.370 nan 0.000 0.426 107 I N -1.351 119.207 120.570 -0.020 0.000 2.913 107 I HA 0.760 4.930 4.170 -0.000 0.000 0.302 107 I C -1.227 174.905 176.117 0.025 0.000 1.246 107 I CA -0.751 60.542 61.300 -0.011 0.000 1.010 107 I CB 2.239 40.212 38.000 -0.045 0.000 1.259 107 I HN 0.257 nan 8.210 nan 0.000 0.434 108 S N 3.319 119.051 115.700 0.052 0.000 2.653 108 S HA 0.444 4.914 4.470 -0.000 0.000 0.268 108 S C -1.406 173.272 174.600 0.129 0.000 1.153 108 S CA -0.374 57.887 58.200 0.102 0.000 1.036 108 S CB 0.724 63.991 63.200 0.111 0.000 1.103 108 S HN 0.573 nan 8.310 nan 0.000 0.466 109 Y N 4.092 124.406 120.300 0.022 0.000 2.511 109 Y HA 0.261 4.811 4.550 0.000 0.000 0.332 109 Y C 1.021 176.986 175.900 0.107 0.000 1.177 109 Y CA 0.725 58.846 58.100 0.035 0.000 1.422 109 Y CB 0.611 39.065 38.460 -0.010 0.000 1.271 109 Y HN 0.713 nan 8.280 nan 0.000 0.550 110 N N 5.635 124.432 118.700 0.162 0.000 2.558 110 N HA 0.078 4.818 4.740 -0.000 0.000 0.233 110 N C 0.499 176.160 175.510 0.251 0.000 1.038 110 N CA 0.094 53.264 53.050 0.200 0.000 0.934 110 N CB 0.338 38.956 38.487 0.218 0.000 1.175 110 N HN 0.850 nan 8.380 nan 0.000 0.512 111 L N 1.956 123.339 121.223 0.267 0.000 2.081 111 L HA -0.258 4.082 4.340 -0.000 0.000 0.212 111 L C 2.568 179.540 176.870 0.170 0.000 1.080 111 L CA 1.254 56.238 54.840 0.239 0.000 0.754 111 L CB -0.354 41.803 42.059 0.163 0.000 0.893 111 L HN 0.625 nan 8.230 nan 0.000 0.433 112 Q N 1.659 121.538 119.800 0.131 0.000 2.079 112 Q HA -0.199 4.141 4.340 -0.000 0.000 0.200 112 Q C 0.991 177.052 176.000 0.101 0.000 0.974 112 Q CA 2.014 57.877 55.803 0.101 0.000 0.840 112 Q CB -0.438 28.346 28.738 0.076 0.000 0.898 112 Q HN 0.790 nan 8.270 nan 0.000 0.430 113 N N -0.260 118.504 118.700 0.107 0.000 2.234 113 N HA 0.068 4.808 4.740 -0.000 0.000 0.227 113 N C -0.915 174.641 175.510 0.078 0.000 1.151 113 N CA 0.231 53.333 53.050 0.086 0.000 0.865 113 N CB -0.091 38.440 38.487 0.073 0.000 1.066 113 N HN 0.226 nan 8.380 nan 0.000 0.515 114 N N 1.322 120.101 118.700 0.132 0.000 2.707 114 N HA -0.197 4.543 4.740 -0.000 0.000 0.253 114 N C -1.074 174.392 175.510 -0.074 0.000 0.998 114 N CA 0.693 53.850 53.050 0.179 0.000 0.751 114 N CB -0.702 37.918 38.487 0.222 0.000 0.920 114 N HN 0.533 nan 8.380 nan 0.000 0.539 115 Q N 0.329 120.001 119.800 -0.212 0.000 2.274 115 Q HA 0.461 4.801 4.340 -0.000 0.000 0.260 115 Q C -0.240 175.362 176.000 -0.664 0.000 0.974 115 Q CA -0.624 54.956 55.803 -0.372 0.000 0.876 115 Q CB 2.534 31.100 28.738 -0.288 0.000 1.297 115 Q HN 0.406 nan 8.270 nan 0.000 0.446 116 L N 3.255 124.049 121.223 -0.715 0.000 2.294 116 L HA 0.391 4.731 4.340 -0.000 0.000 0.283 116 L C -1.338 175.270 176.870 -0.437 0.000 1.015 116 L CA -0.691 53.751 54.840 -0.664 0.000 0.831 116 L CB 0.446 42.149 42.059 -0.592 0.000 1.217 116 L HN 0.555 nan 8.230 nan 0.000 0.420 117 Y N 5.216 125.377 120.300 -0.232 0.000 2.304 117 Y HA 0.430 4.980 4.550 -0.000 0.000 0.328 117 Y C 0.231 176.047 175.900 -0.141 0.000 1.123 117 Y CA -0.048 57.953 58.100 -0.165 0.000 1.218 117 Y CB 1.178 39.564 38.460 -0.124 0.000 1.207 117 Y HN 0.417 nan 8.280 nan 0.000 0.495 118 I N 3.912 124.465 120.570 -0.028 0.000 2.545 118 I HA 0.406 4.576 4.170 -0.000 0.000 0.292 118 I C -1.143 174.954 176.117 -0.033 0.000 1.040 118 I CA -1.237 60.039 61.300 -0.040 0.000 1.068 118 I CB 1.924 39.878 38.000 -0.078 0.000 1.251 118 I HN 0.301 nan 8.210 nan 0.000 0.424 119 V N 1.465 121.381 119.914 0.003 0.000 2.378 119 V HA 0.606 4.726 4.120 -0.000 0.000 0.288 119 V C -1.015 175.152 176.094 0.121 0.000 1.016 119 V CA -0.389 61.928 62.300 0.028 0.000 0.840 119 V CB 1.408 33.249 31.823 0.030 0.000 0.994 119 V HN 0.765 nan 8.190 nan 0.000 0.431 120 D N 3.016 123.499 120.400 0.139 0.000 2.350 120 D HA 0.409 5.049 4.640 -0.000 0.000 0.245 120 D C 0.797 177.227 176.300 0.217 0.000 1.036 120 D CA -0.177 53.951 54.000 0.213 0.000 0.848 120 D CB 2.293 43.209 40.800 0.193 0.000 1.307 120 D HN 0.663 nan 8.370 nan 0.000 0.469 121 C N 3.387 122.862 119.300 0.291 0.000 2.413 121 C HA -0.126 4.334 4.460 -0.000 0.000 0.276 121 C C 1.756 176.576 174.990 -0.284 0.000 1.248 121 C CA 0.868 59.901 59.018 0.024 0.000 1.742 121 C CB -1.151 26.495 27.740 -0.156 0.000 2.017 121 C HN 0.787 nan 8.230 nan 0.000 0.481 122 Y N -2.661 117.572 120.300 -0.112 0.000 2.479 122 Y HA 0.184 4.734 4.550 -0.000 0.000 0.283 122 Y C 1.662 177.014 175.900 -0.913 0.000 1.109 122 Y CA 0.851 58.727 58.100 -0.373 0.000 1.239 122 Y CB -0.096 38.225 38.460 -0.231 0.000 1.108 122 Y HN 0.310 nan 8.280 nan 0.000 0.548 123 Y N -0.745 119.379 120.300 -0.293 0.000 2.584 123 Y HA 0.176 4.726 4.550 0.000 0.000 0.254 123 Y C 0.335 176.078 175.900 -0.262 0.000 1.177 123 Y CA -0.700 57.226 58.100 -0.290 0.000 1.216 123 Y CB -0.319 38.126 38.460 -0.025 0.000 1.172 123 Y HN 0.066 nan 8.280 nan 0.000 0.529 124 H N -1.375 117.812 119.070 0.196 0.000 1.452 124 H HA -0.272 4.284 4.556 -0.000 0.000 0.090 124 H C -0.199 175.140 175.328 0.019 0.000 2.786 124 H CA 0.553 56.687 56.048 0.144 0.000 1.901 124 H CB -1.067 28.874 29.762 0.298 0.000 2.257 124 H HN 0.170 nan 8.280 nan 0.000 0.961 125 L N 2.098 123.335 121.223 0.023 0.000 2.361 125 L HA 0.412 4.752 4.340 -0.000 0.000 0.278 125 L C -0.086 176.700 176.870 -0.141 0.000 1.113 125 L CA 0.381 55.084 54.840 -0.228 0.000 0.849 125 L CB 0.374 42.059 42.059 -0.623 0.000 1.155 125 L HN 0.569 nan 8.230 nan 0.000 0.452 126 S N 3.817 119.442 115.700 -0.125 0.000 2.632 126 S HA 0.808 5.278 4.470 -0.000 0.000 0.289 126 S C -0.862 173.615 174.600 -0.204 0.000 1.115 126 S CA -0.751 57.372 58.200 -0.127 0.000 0.889 126 S CB 1.943 65.099 63.200 -0.072 0.000 1.116 126 S HN 0.647 nan 8.310 nan 0.000 0.486 127 V N 0.996 120.741 119.914 -0.282 0.000 2.914 127 V HA 0.917 5.037 4.120 -0.000 0.000 0.314 127 V C -1.077 174.808 176.094 -0.348 0.000 1.084 127 V CA -0.631 61.381 62.300 -0.480 0.000 0.963 127 V CB 1.973 33.291 31.823 -0.843 0.000 1.025 127 V HN 0.902 nan 8.190 nan 0.000 0.432 128 V N 4.818 124.509 119.914 -0.372 0.000 2.876 128 V HA 0.947 5.067 4.120 -0.000 0.000 0.312 128 V C 0.459 176.385 176.094 -0.279 0.000 1.085 128 V CA 0.391 62.515 62.300 -0.293 0.000 0.945 128 V CB 1.970 33.617 31.823 -0.292 0.000 1.017 128 V HN 1.225 nan 8.190 nan 0.000 0.428 129 G N 2.308 110.986 108.800 -0.203 0.000 2.570 129 G HA2 0.292 4.252 3.960 -0.000 0.000 0.276 129 G HA3 0.292 4.252 3.960 -0.000 0.000 0.276 129 G C 1.123 176.000 174.900 -0.039 0.000 1.346 129 G CA 0.280 45.303 45.100 -0.128 0.000 1.034 129 G HN 1.625 nan 8.290 nan 0.000 0.512 130 S N -1.156 114.579 115.700 0.058 0.000 2.489 130 S HA -0.051 4.419 4.470 -0.000 0.000 0.228 130 S C 1.461 176.214 174.600 0.255 0.000 0.995 130 S CA 1.368 59.706 58.200 0.231 0.000 0.934 130 S CB -0.090 63.233 63.200 0.206 0.000 0.771 130 S HN 0.538 nan 8.310 nan 0.000 0.522 131 E N 1.797 122.038 120.200 0.069 0.000 2.494 131 E HA 0.427 4.777 4.350 -0.000 0.000 0.193 131 E C 1.344 177.811 176.600 -0.223 0.000 1.074 131 E CA 0.204 56.610 56.400 0.009 0.000 0.867 131 E CB -1.489 28.205 29.700 -0.011 0.000 0.924 131 E HN 0.574 nan 8.360 nan 0.000 0.502 132 G N 0.122 108.568 108.800 -0.589 0.000 2.598 132 G HA2 0.087 4.047 3.960 -0.000 0.000 0.269 132 G HA3 0.087 4.047 3.960 -0.000 0.000 0.269 132 G C 0.652 175.195 174.900 -0.595 0.000 1.289 132 G CA 0.311 44.636 45.100 -1.292 0.000 0.926 132 G HN 1.280 nan 8.290 nan 0.000 0.567 133 G N -2.594 105.902 108.800 -0.507 0.000 2.500 133 G HA2 0.204 4.164 3.960 -0.000 0.000 0.209 133 G HA3 0.204 4.164 3.960 -0.000 0.000 0.209 133 G C -0.199 174.580 174.900 -0.202 0.000 1.283 133 G CA 0.393 45.361 45.100 -0.219 0.000 0.960 133 G HN 1.667 nan 8.290 nan 0.000 0.528 134 H N 0.649 119.688 119.070 -0.051 0.000 2.683 134 H HA 0.521 5.077 4.556 -0.000 0.000 0.339 134 H C 1.014 176.256 175.328 -0.142 0.000 1.081 134 H CA 0.393 56.393 56.048 -0.081 0.000 1.432 134 H CB 1.192 30.863 29.762 -0.151 0.000 1.462 134 H HN 0.949 nan 8.280 nan 0.000 0.557 135 A N 3.030 125.815 122.820 -0.058 0.000 2.351 135 A HA 0.212 4.532 4.320 -0.000 0.000 0.257 135 A C 0.324 177.856 177.584 -0.087 0.000 1.087 135 A CA -0.526 51.444 52.037 -0.111 0.000 0.798 135 A CB 0.194 19.115 19.000 -0.132 0.000 1.033 135 A HN 0.705 nan 8.150 nan 0.000 0.488 136 T N 2.596 117.086 114.554 -0.106 0.000 2.737 136 T HA 0.230 4.580 4.350 -0.000 0.000 0.296 136 T C 0.200 174.857 174.700 -0.070 0.000 0.922 136 T CA 0.058 62.110 62.100 -0.080 0.000 1.079 136 T CB 0.391 69.207 68.868 -0.086 0.000 0.892 136 T HN 0.657 nan 8.240 nan 0.000 0.514 137 Q N 3.455 123.241 119.800 -0.024 0.000 2.296 137 Q HA 0.253 4.593 4.340 -0.000 0.000 0.262 137 Q C 0.316 176.303 176.000 -0.022 0.000 0.981 137 Q CA -0.282 55.523 55.803 0.003 0.000 0.905 137 Q CB 0.512 29.301 28.738 0.084 0.000 1.186 137 Q HN 0.728 nan 8.270 nan 0.000 0.399 138 L N 2.368 123.538 121.223 -0.089 0.000 2.357 138 L HA 0.425 4.765 4.340 -0.000 0.000 0.211 138 L C 0.280 177.069 176.870 -0.134 0.000 1.075 138 L CA 0.266 54.983 54.840 -0.205 0.000 0.830 138 L CB 0.529 42.265 42.059 -0.539 0.000 0.996 138 L HN 0.678 nan 8.230 nan 0.000 0.467 139 A N -1.533 121.274 122.820 -0.022 0.000 2.582 139 A HA 0.461 4.781 4.320 -0.000 0.000 0.297 139 A C -0.135 177.643 177.584 0.324 0.000 1.059 139 A CA -0.130 51.993 52.037 0.143 0.000 0.705 139 A CB 1.251 20.377 19.000 0.210 0.000 1.279 139 A HN -0.142 nan 8.150 nan 0.000 0.404 140 T N -0.469 114.133 114.554 0.079 0.000 2.986 140 T HA 0.485 4.835 4.350 -0.000 0.000 0.264 140 T C 0.425 174.355 174.700 -1.285 0.000 0.964 140 T CA 1.122 63.047 62.100 -0.292 0.000 0.895 140 T CB -0.287 68.472 68.868 -0.182 0.000 1.163 140 T HN 1.739 nan 8.240 nan 0.000 0.517 141 S N -0.310 114.701 115.700 -1.148 0.000 2.625 141 S HA 0.773 5.243 4.470 -0.000 0.000 0.271 141 S C -2.036 172.293 174.600 -0.451 0.000 1.161 141 S CA -0.390 57.127 58.200 -1.139 0.000 0.820 141 S CB 1.672 64.564 63.200 -0.514 0.000 1.137 141 S HN 0.193 nan 8.310 nan 0.000 0.470 142 V N 1.434 121.229 119.914 -0.198 0.000 3.012 142 V HA 0.576 4.696 4.120 -0.000 0.000 0.307 142 V C -0.888 175.205 176.094 -0.001 0.000 1.166 142 V CA 0.128 62.456 62.300 0.046 0.000 0.974 142 V CB 1.837 33.800 31.823 0.232 0.000 1.040 142 V HN 1.148 nan 8.190 nan 0.000 0.428 143 D N 3.451 123.857 120.400 0.011 0.000 3.059 143 D HA -0.153 4.487 4.640 -0.000 0.000 0.213 143 D C 1.058 177.343 176.300 -0.024 0.000 1.144 143 D CA 2.642 56.642 54.000 -0.000 0.000 0.975 143 D CB -1.133 39.671 40.800 0.007 0.000 1.125 143 D HN 1.971 nan 8.370 nan 0.000 0.412 144 G N -1.516 107.254 108.800 -0.050 0.000 2.143 144 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.248 144 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.248 144 G C 0.182 175.030 174.900 -0.086 0.000 0.991 144 G CA 0.260 45.320 45.100 -0.067 0.000 0.689 144 G HN 0.973 nan 8.290 nan 0.000 0.522 145 V N 0.815 120.670 119.914 -0.099 0.000 2.304 145 V HA 0.486 4.606 4.120 -0.000 0.000 0.278 145 V C -1.362 174.619 176.094 -0.187 0.000 1.018 145 V CA -2.049 60.191 62.300 -0.101 0.000 0.814 145 V CB 1.357 33.152 31.823 -0.046 0.000 1.021 145 V HN 0.192 nan 8.190 nan 0.000 0.440 146 P HA 0.139 nan 4.420 nan 0.000 0.269 146 P C -0.583 176.529 177.300 -0.313 0.000 1.217 146 P CA -0.014 62.843 63.100 -0.405 0.000 0.783 146 P CB 0.496 32.031 31.700 -0.275 0.000 0.898 147 F N 0.951 120.809 119.950 -0.154 0.000 2.418 147 F HA 0.277 4.804 4.527 -0.000 0.000 0.341 147 F C 1.737 177.515 175.800 -0.037 0.000 1.120 147 F CA -0.174 57.785 58.000 -0.069 0.000 1.232 147 F CB 0.153 39.137 39.000 -0.027 0.000 1.175 147 F HN 0.266 nan 8.300 nan 0.000 0.569 148 K N 0.988 121.543 120.400 0.259 0.000 2.329 148 K HA 0.087 4.407 4.320 -0.000 0.000 0.198 148 K C -1.015 175.728 176.600 0.238 0.000 1.085 148 K CA 0.522 56.913 56.287 0.174 0.000 0.961 148 K CB 0.314 32.877 32.500 0.106 0.000 0.971 148 K HN 0.608 nan 8.250 nan 0.000 0.502 149 W N 2.329 123.657 121.300 0.047 0.000 2.409 149 W HA 0.339 4.999 4.660 -0.000 0.000 0.285 149 W C -1.709 174.825 176.519 0.026 0.000 1.030 149 W CA -1.627 55.704 57.345 -0.023 0.000 1.330 149 W CB -0.076 29.336 29.460 -0.080 0.000 1.236 149 W HN -0.159 nan 8.180 nan 0.000 0.341 150 L N 5.097 126.555 121.223 0.391 0.000 2.453 150 L HA 0.003 4.343 4.340 -0.000 0.000 0.272 150 L C 0.474 177.522 176.870 0.297 0.000 1.182 150 L CA 0.674 55.655 54.840 0.234 0.000 0.858 150 L CB 0.685 42.828 42.059 0.140 0.000 1.120 150 L HN 0.575 nan 8.230 nan 0.000 0.474 151 Y N 2.031 122.334 120.300 0.005 0.000 2.728 151 Y HA 0.417 4.967 4.550 -0.000 0.000 0.267 151 Y C 0.521 176.459 175.900 0.063 0.000 1.169 151 Y CA 0.166 58.243 58.100 -0.039 0.000 1.168 151 Y CB 0.863 39.063 38.460 -0.433 0.000 1.370 151 Y HN 0.576 nan 8.280 nan 0.000 0.482 152 A N 0.698 123.697 122.820 0.299 0.000 2.380 152 A HA 0.756 5.076 4.320 -0.000 0.000 0.315 152 A C -1.834 175.874 177.584 0.207 0.000 1.101 152 A CA -0.454 51.726 52.037 0.238 0.000 0.771 152 A CB 1.851 20.986 19.000 0.224 0.000 1.287 152 A HN 0.167 nan 8.150 nan 0.000 0.436 153 V N 0.018 120.039 119.914 0.177 0.000 3.147 153 V HA 0.849 4.969 4.120 -0.000 0.000 0.299 153 V C -0.913 175.277 176.094 0.160 0.000 1.302 153 V CA 0.623 63.036 62.300 0.188 0.000 1.015 153 V CB 2.354 34.258 31.823 0.136 0.000 1.086 153 V HN 1.716 nan 8.190 nan 0.000 0.437 154 T N 3.701 118.360 114.554 0.175 0.000 2.957 154 T HA 0.645 4.995 4.350 -0.000 0.000 0.336 154 T C -1.872 172.920 174.700 0.153 0.000 1.462 154 T CA -0.157 62.038 62.100 0.158 0.000 1.073 154 T CB 1.482 70.450 68.868 0.166 0.000 1.319 154 T HN 1.035 nan 8.240 nan 0.000 0.485 155 V N 3.264 123.239 119.914 0.101 0.000 2.495 155 V HA 0.555 4.675 4.120 -0.000 0.000 0.298 155 V C -0.293 175.860 176.094 0.098 0.000 1.031 155 V CA -0.916 61.410 62.300 0.042 0.000 0.871 155 V CB 1.675 33.474 31.823 -0.040 0.000 0.988 155 V HN 0.937 nan 8.190 nan 0.000 0.432 156 D N 3.528 124.004 120.400 0.126 0.000 2.393 156 D HA 0.198 4.838 4.640 -0.000 0.000 0.232 156 D C 1.271 177.616 176.300 0.075 0.000 1.192 156 D CA -0.167 53.907 54.000 0.124 0.000 0.882 156 D CB 1.233 42.165 40.800 0.219 0.000 1.038 156 D HN 0.488 nan 8.370 nan 0.000 0.499 157 Q N 3.151 122.990 119.800 0.065 0.000 2.112 157 Q HA -0.227 4.113 4.340 -0.000 0.000 0.206 157 Q C 1.764 177.794 176.000 0.051 0.000 0.987 157 Q CA 1.089 56.929 55.803 0.062 0.000 0.858 157 Q CB -0.193 28.583 28.738 0.063 0.000 0.905 157 Q HN 0.572 nan 8.270 nan 0.000 0.420 158 R N 0.389 120.914 120.500 0.042 0.000 2.081 158 R HA -0.119 4.221 4.340 -0.000 0.000 0.235 158 R C 2.166 178.491 176.300 0.042 0.000 1.131 158 R CA 1.995 58.117 56.100 0.037 0.000 0.960 158 R CB -0.027 30.290 30.300 0.029 0.000 0.856 158 R HN 0.486 nan 8.270 nan 0.000 0.436 159 T N -4.736 109.848 114.554 0.051 0.000 3.040 159 T HA 0.211 4.561 4.350 -0.000 0.000 0.252 159 T C 1.361 176.076 174.700 0.025 0.000 1.064 159 T CA 0.695 62.822 62.100 0.045 0.000 1.110 159 T CB 0.696 69.606 68.868 0.070 0.000 0.921 159 T HN 0.396 nan 8.240 nan 0.000 0.480 160 G N 1.519 110.332 108.800 0.022 0.000 2.175 160 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.244 160 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.244 160 G C 0.008 174.860 174.900 -0.080 0.000 0.982 160 G CA -0.009 45.086 45.100 -0.008 0.000 0.641 160 G HN 0.653 nan 8.290 nan 0.000 0.527 161 I N 1.172 121.698 120.570 -0.072 0.000 2.474 161 I HA 0.412 4.582 4.170 -0.000 0.000 0.287 161 I C 0.655 176.584 176.117 -0.314 0.000 1.048 161 I CA -0.787 60.385 61.300 -0.214 0.000 1.383 161 I CB 1.563 39.427 38.000 -0.227 0.000 1.412 161 I HN -0.104 nan 8.210 nan 0.000 0.531 162 V N 6.997 126.677 119.914 -0.390 0.000 2.394 162 V HA 0.306 4.426 4.120 -0.000 0.000 0.282 162 V C -0.729 175.188 176.094 -0.295 0.000 1.031 162 V CA -0.569 61.567 62.300 -0.275 0.000 0.881 162 V CB 0.774 32.441 31.823 -0.260 0.000 0.982 162 V HN 0.401 nan 8.190 nan 0.000 0.451 163 Y N 5.476 125.863 120.300 0.144 0.000 2.377 163 Y HA 0.783 5.333 4.550 -0.000 0.000 0.339 163 Y C -0.054 175.972 175.900 0.210 0.000 1.011 163 Y CA -0.865 57.296 58.100 0.101 0.000 1.093 163 Y CB 1.561 40.007 38.460 -0.023 0.000 1.201 163 Y HN 0.679 nan 8.280 nan 0.000 0.455 164 F N -1.692 118.292 119.950 0.056 0.000 2.726 164 F HA 0.886 5.413 4.527 -0.000 0.000 0.324 164 F C -0.858 174.922 175.800 -0.033 0.000 1.140 164 F CA -1.203 56.797 58.000 0.000 0.000 0.964 164 F CB 1.740 40.701 39.000 -0.065 0.000 1.399 164 F HN 0.214 nan 8.300 nan 0.000 0.491 165 T N 0.046 114.652 114.554 0.086 0.000 2.893 165 T HA 0.398 4.748 4.350 -0.000 0.000 0.293 165 T C -2.093 172.600 174.700 -0.012 0.000 1.027 165 T CA -0.432 61.638 62.100 -0.049 0.000 0.988 165 T CB 1.743 70.603 68.868 -0.015 0.000 1.043 165 T HN 0.778 nan 8.240 nan 0.000 0.461 166 D N 1.836 122.186 120.400 -0.082 0.000 2.492 166 D HA 0.360 5.000 4.640 -0.000 0.000 0.248 166 D C 1.012 177.249 176.300 -0.104 0.000 1.101 166 D CA -0.676 53.301 54.000 -0.038 0.000 0.840 166 D CB 1.634 42.450 40.800 0.026 0.000 1.209 166 D HN 0.209 nan 8.370 nan 0.000 0.524 167 V N 2.995 122.780 119.914 -0.215 0.000 2.358 167 V HA 0.084 4.204 4.120 -0.000 0.000 0.246 167 V C 0.492 176.515 176.094 -0.118 0.000 1.047 167 V CA 2.001 64.106 62.300 -0.326 0.000 1.035 167 V CB -0.143 31.230 31.823 -0.750 0.000 0.658 167 V HN 0.528 nan 8.190 nan 0.000 0.452 168 S N -1.991 113.716 115.700 0.012 0.000 2.579 168 S HA 0.447 4.917 4.470 -0.000 0.000 0.272 168 S C 0.585 175.233 174.600 0.081 0.000 1.141 168 S CA 0.118 58.361 58.200 0.070 0.000 0.843 168 S CB 1.897 65.189 63.200 0.153 0.000 1.122 168 S HN 0.618 nan 8.310 nan 0.000 0.468 169 T N 1.214 115.791 114.554 0.039 0.000 3.065 169 T HA 0.298 4.648 4.350 -0.000 0.000 0.252 169 T C 1.472 176.140 174.700 -0.054 0.000 1.099 169 T CA 0.239 62.348 62.100 0.014 0.000 1.063 169 T CB -0.169 68.698 68.868 -0.002 0.000 0.948 169 T HN 0.422 nan 8.240 nan 0.000 0.506 170 L N -1.513 119.641 121.223 -0.115 0.000 2.347 170 L HA 0.434 4.774 4.340 -0.000 0.000 0.196 170 L C -0.015 176.522 176.870 -0.556 0.000 1.072 170 L CA 0.075 54.676 54.840 -0.397 0.000 0.817 170 L CB 0.421 42.145 42.059 -0.558 0.000 1.029 170 L HN 0.179 nan 8.230 nan 0.000 0.478 171 Y N -0.147 120.207 120.300 0.090 0.000 2.487 171 Y HA 0.377 4.927 4.550 -0.000 0.000 0.337 171 Y C -0.344 175.646 175.900 0.150 0.000 1.076 171 Y CA -1.776 56.385 58.100 0.103 0.000 1.115 171 Y CB 1.074 39.605 38.460 0.117 0.000 1.235 171 Y HN 0.097 nan 8.280 nan 0.000 0.468 172 D N -1.573 118.960 120.400 0.221 0.000 2.525 172 D HA 0.265 4.905 4.640 -0.000 0.000 0.249 172 D C 0.308 176.437 176.300 -0.286 0.000 1.072 172 D CA -0.504 53.496 54.000 -0.000 0.000 1.067 172 D CB 0.694 41.340 40.800 -0.256 0.000 1.282 172 D HN 0.460 nan 8.370 nan 0.000 0.587 173 D N -0.752 118.908 120.400 -1.233 0.000 4.980 173 D HA -0.320 4.320 4.640 -0.000 0.000 0.418 173 D C 1.596 177.682 176.300 -0.355 0.000 1.658 173 D CA 2.978 56.354 54.000 -1.039 0.000 1.165 173 D CB -0.126 40.422 40.800 -0.420 0.000 0.342 173 D HN 0.640 nan 8.370 nan 0.000 0.991 174 R N -0.901 119.522 120.500 -0.128 0.000 2.280 174 R HA 0.271 4.611 4.340 -0.000 0.000 0.195 174 R C 1.943 178.257 176.300 0.022 0.000 0.935 174 R CA 0.933 57.024 56.100 -0.014 0.000 1.033 174 R CB -0.004 30.311 30.300 0.026 0.000 0.964 174 R HN 0.235 nan 8.270 nan 0.000 0.489 175 G N 1.957 110.786 108.800 0.048 0.000 3.262 175 G HA2 0.137 4.097 3.960 -0.000 0.000 0.228 175 G HA3 0.137 4.097 3.960 -0.000 0.000 0.228 175 G C 1.386 176.280 174.900 -0.009 0.000 1.197 175 G CA 0.108 45.233 45.100 0.042 0.000 0.819 175 G HN 0.137 nan 8.290 nan 0.000 0.531 176 V N -0.996 118.963 119.914 0.076 0.000 2.255 176 V HA -0.315 3.805 4.120 -0.000 0.000 0.247 176 V C 2.544 178.629 176.094 -0.015 0.000 1.051 176 V CA 2.317 64.672 62.300 0.092 0.000 1.018 176 V CB -1.143 30.757 31.823 0.129 0.000 0.641 176 V HN 0.382 nan 8.190 nan 0.000 0.445 177 Q N 0.836 120.630 119.800 -0.010 0.000 2.118 177 Q HA -0.329 4.011 4.340 -0.000 0.000 0.211 177 Q C 2.207 178.158 176.000 -0.081 0.000 0.998 177 Q CA 2.994 58.786 55.803 -0.017 0.000 0.872 177 Q CB -0.387 28.368 28.738 0.028 0.000 0.925 177 Q HN 0.885 nan 8.270 nan 0.000 0.414 178 Q N -0.264 119.422 119.800 -0.190 0.000 2.123 178 Q HA 0.001 4.341 4.340 -0.000 0.000 0.199 178 Q C 2.034 177.859 176.000 -0.292 0.000 0.966 178 Q CA 1.262 56.883 55.803 -0.303 0.000 0.845 178 Q CB -0.325 28.105 28.738 -0.513 0.000 0.907 178 Q HN 0.403 nan 8.270 nan 0.000 0.439 179 I N -0.167 120.225 120.570 -0.297 0.000 2.145 179 I HA -0.353 3.817 4.170 -0.000 0.000 0.244 179 I C 1.820 177.915 176.117 -0.037 0.000 1.075 179 I CA 1.322 62.567 61.300 -0.091 0.000 1.332 179 I CB -0.188 37.810 38.000 -0.005 0.000 1.033 179 I HN 0.312 nan 8.210 nan 0.000 0.410 180 M N 0.161 119.731 119.600 -0.050 0.000 2.067 180 M HA -0.232 4.248 4.480 -0.000 0.000 0.260 180 M C 1.896 178.199 176.300 0.004 0.000 1.069 180 M CA 1.799 57.088 55.300 -0.018 0.000 1.117 180 M CB -0.953 31.628 32.600 -0.031 0.000 1.334 180 M HN 0.176 nan 8.290 nan 0.000 0.407 181 D N -0.977 119.414 120.400 -0.015 0.000 2.178 181 D HA -0.088 4.552 4.640 -0.000 0.000 0.202 181 D C 1.797 178.108 176.300 0.018 0.000 0.974 181 D CA 1.930 55.933 54.000 0.005 0.000 0.841 181 D CB -0.139 40.661 40.800 0.000 0.000 0.953 181 D HN 0.497 nan 8.370 nan 0.000 0.478 182 T N -2.498 112.062 114.554 0.010 0.000 3.081 182 T HA 0.031 4.381 4.350 -0.000 0.000 0.255 182 T C 0.924 175.670 174.700 0.077 0.000 1.113 182 T CA 0.343 62.473 62.100 0.049 0.000 1.082 182 T CB 0.155 69.071 68.868 0.079 0.000 0.939 182 T HN -0.125 nan 8.240 nan 0.000 0.506 183 S N 1.457 117.212 115.700 0.092 0.000 3.706 183 S HA -0.151 4.319 4.470 -0.000 0.000 0.363 183 S C -0.165 174.555 174.600 0.201 0.000 0.999 183 S CA 0.529 58.837 58.200 0.179 0.000 1.143 183 S CB -2.200 61.111 63.200 0.185 0.000 0.902 183 S HN 0.915 nan 8.310 nan 0.000 0.476 184 D N 1.624 122.119 120.400 0.159 0.000 2.581 184 D HA 0.061 4.701 4.640 -0.000 0.000 0.238 184 D C 0.391 176.793 176.300 0.171 0.000 1.145 184 D CA 0.964 55.059 54.000 0.158 0.000 0.866 184 D CB 0.356 41.269 40.800 0.190 0.000 1.151 184 D HN 0.410 nan 8.370 nan 0.000 0.500 185 K N 2.355 122.805 120.400 0.083 0.000 3.122 185 K HA 0.172 4.492 4.320 -0.000 0.000 0.193 185 K C -0.273 176.337 176.600 0.016 0.000 1.141 185 K CA -0.297 56.008 56.287 0.031 0.000 0.975 185 K CB 0.031 32.452 32.500 -0.131 0.000 1.173 185 K HN 0.443 nan 8.250 nan 0.000 0.546 186 T N -2.549 112.025 114.554 0.032 0.000 3.442 186 T HA 0.289 4.639 4.350 -0.000 0.000 0.295 186 T C 0.654 175.359 174.700 0.008 0.000 1.007 186 T CA -0.603 61.505 62.100 0.015 0.000 0.962 186 T CB 0.735 69.611 68.868 0.014 0.000 1.187 186 T HN 0.217 nan 8.240 nan 0.000 0.490 187 G N 1.172 109.968 108.800 -0.006 0.000 2.667 187 G HA2 0.608 4.568 3.960 -0.000 0.000 0.250 187 G HA3 0.608 4.568 3.960 -0.000 0.000 0.250 187 G C -0.552 174.323 174.900 -0.042 0.000 1.212 187 G CA -0.868 44.209 45.100 -0.039 0.000 0.874 187 G HN 0.563 nan 8.290 nan 0.000 0.561 188 R N -0.922 119.539 120.500 -0.066 0.000 2.584 188 R HA 0.309 4.649 4.340 -0.000 0.000 0.276 188 R C -1.540 174.666 176.300 -0.158 0.000 1.046 188 R CA -0.871 55.179 56.100 -0.084 0.000 0.906 188 R CB 2.117 32.393 30.300 -0.040 0.000 1.215 188 R HN 0.400 nan 8.270 nan 0.000 0.449 189 L N 4.449 125.564 121.223 -0.181 0.000 2.264 189 L HA 0.563 4.903 4.340 -0.000 0.000 0.289 189 L C -1.235 175.434 176.870 -0.335 0.000 1.044 189 L CA 0.056 54.742 54.840 -0.257 0.000 0.807 189 L CB 0.784 42.697 42.059 -0.243 0.000 1.192 189 L HN 0.538 nan 8.230 nan 0.000 0.425 190 I N 5.223 125.461 120.570 -0.553 0.000 2.689 190 I HA 0.498 4.668 4.170 -0.000 0.000 0.299 190 I C -0.695 175.011 176.117 -0.685 0.000 1.059 190 I CA -0.685 60.211 61.300 -0.674 0.000 1.055 190 I CB 1.972 39.338 38.000 -1.057 0.000 1.243 190 I HN 0.556 nan 8.210 nan 0.000 0.425 191 K N 4.857 125.075 120.400 -0.304 0.000 2.259 191 K HA 0.449 4.769 4.320 -0.000 0.000 0.252 191 K C -2.059 174.621 176.600 0.134 0.000 0.936 191 K CA -0.544 55.638 56.287 -0.176 0.000 0.810 191 K CB 2.333 34.660 32.500 -0.289 0.000 1.143 191 K HN 0.594 nan 8.250 nan 0.000 0.427 192 Y N 1.505 121.856 120.300 0.085 0.000 2.429 192 Y HA 0.326 4.876 4.550 -0.000 0.000 0.342 192 Y C -1.345 174.499 175.900 -0.094 0.000 1.004 192 Y CA -0.760 57.380 58.100 0.068 0.000 1.075 192 Y CB 1.927 40.454 38.460 0.111 0.000 1.214 192 Y HN 0.761 nan 8.280 nan 0.000 0.455 193 D N 7.520 127.534 120.400 -0.642 0.000 2.454 193 D HA 0.330 4.970 4.640 -0.000 0.000 0.247 193 D C -2.288 173.616 176.300 -0.660 0.000 1.129 193 D CA -2.433 51.271 54.000 -0.494 0.000 0.877 193 D CB 2.199 42.832 40.800 -0.279 0.000 1.082 193 D HN 0.318 nan 8.370 nan 0.000 0.537 194 P HA -0.182 nan 4.420 nan 0.000 0.216 194 P C 1.532 178.753 177.300 -0.131 0.000 1.153 194 P CA 1.397 64.396 63.100 -0.169 0.000 0.858 194 P CB 0.255 31.990 31.700 0.058 0.000 0.789 195 S N -1.105 114.529 115.700 -0.111 0.000 2.368 195 S HA -0.151 4.319 4.470 -0.000 0.000 0.225 195 S C 1.866 176.421 174.600 -0.075 0.000 1.030 195 S CA 2.186 60.348 58.200 -0.064 0.000 0.999 195 S CB -1.916 61.257 63.200 -0.045 0.000 0.844 195 S HN 0.286 nan 8.310 nan 0.000 0.459 196 T N -2.239 112.242 114.554 -0.122 0.000 3.037 196 T HA 0.372 4.722 4.350 -0.000 0.000 0.251 196 T C 0.723 175.355 174.700 -0.115 0.000 1.079 196 T CA 0.339 62.381 62.100 -0.096 0.000 1.067 196 T CB -0.436 68.382 68.868 -0.083 0.000 0.948 196 T HN 0.462 nan 8.240 nan 0.000 0.496 197 K N 0.703 120.963 120.400 -0.233 0.000 3.339 197 K HA -0.144 4.176 4.320 -0.000 0.000 0.299 197 K C -0.679 175.867 176.600 -0.089 0.000 1.270 197 K CA 1.118 57.292 56.287 -0.188 0.000 0.875 197 K CB -1.001 31.506 32.500 0.013 0.000 1.298 197 K HN 0.751 nan 8.250 nan 0.000 0.485 198 E N -1.752 118.346 120.200 -0.169 0.000 2.450 198 E HA 0.509 4.859 4.350 -0.000 0.000 0.272 198 E C -0.818 175.834 176.600 0.086 0.000 0.967 198 E CA -0.988 55.430 56.400 0.031 0.000 0.818 198 E CB 0.847 30.586 29.700 0.066 0.000 1.401 198 E HN -0.003 nan 8.360 nan 0.000 0.450 199 T N 0.803 115.470 114.554 0.189 0.000 2.756 199 T HA 0.631 4.981 4.350 -0.000 0.000 0.290 199 T C -0.737 174.048 174.700 0.141 0.000 0.985 199 T CA -0.912 61.341 62.100 0.255 0.000 0.955 199 T CB 0.651 69.727 68.868 0.347 0.000 0.930 199 T HN 0.514 nan 8.240 nan 0.000 0.451 200 T N 2.154 116.764 114.554 0.093 0.000 2.807 200 T HA 0.567 4.917 4.350 -0.000 0.000 0.279 200 T C -0.207 174.499 174.700 0.011 0.000 0.993 200 T CA -0.947 61.183 62.100 0.050 0.000 0.970 200 T CB 1.314 70.205 68.868 0.040 0.000 0.950 200 T HN 0.522 nan 8.240 nan 0.000 0.441 201 L N 4.004 125.235 121.223 0.012 0.000 2.319 201 L HA 0.440 4.780 4.340 -0.000 0.000 0.280 201 L C 0.246 177.090 176.870 -0.042 0.000 1.099 201 L CA -0.163 54.660 54.840 -0.029 0.000 0.828 201 L CB 0.155 42.217 42.059 0.005 0.000 1.150 201 L HN 0.776 nan 8.230 nan 0.000 0.442 202 L N 4.477 125.624 121.223 -0.126 0.000 2.262 202 L HA 0.285 4.625 4.340 -0.000 0.000 0.197 202 L C 0.156 176.950 176.870 -0.127 0.000 1.073 202 L CA 0.317 55.041 54.840 -0.194 0.000 0.800 202 L CB 0.011 41.744 42.059 -0.544 0.000 0.987 202 L HN 0.494 nan 8.230 nan 0.000 0.470 203 L N 0.360 121.491 121.223 -0.154 0.000 2.409 203 L HA 0.416 4.756 4.340 -0.000 0.000 0.262 203 L C -1.121 175.717 176.870 -0.054 0.000 0.992 203 L CA -0.864 53.939 54.840 -0.061 0.000 0.817 203 L CB 2.159 44.180 42.059 -0.063 0.000 1.350 203 L HN -0.013 nan 8.230 nan 0.000 0.411 204 K N 0.368 120.757 120.400 -0.018 0.000 2.409 204 K HA 0.475 4.795 4.320 -0.000 0.000 0.252 204 K C -0.360 176.235 176.600 -0.009 0.000 1.036 204 K CA -0.934 55.344 56.287 -0.014 0.000 0.871 204 K CB 0.789 33.288 32.500 -0.002 0.000 1.374 204 K HN 0.550 nan 8.250 nan 0.000 0.459 205 E N 0.635 120.830 120.200 -0.008 0.000 2.360 205 E HA -0.204 4.146 4.350 -0.000 0.000 0.238 205 E C -0.665 175.929 176.600 -0.009 0.000 1.186 205 E CA 0.491 56.885 56.400 -0.009 0.000 0.719 205 E CB -1.769 27.924 29.700 -0.011 0.000 1.236 205 E HN 0.398 nan 8.360 nan 0.000 0.386 206 L N 0.363 121.582 121.223 -0.006 0.000 2.375 206 L HA 0.318 4.658 4.340 -0.000 0.000 0.271 206 L C 0.946 177.848 176.870 0.054 0.000 1.107 206 L CA -0.776 54.068 54.840 0.007 0.000 0.806 206 L CB 0.417 42.462 42.059 -0.024 0.000 1.146 206 L HN 0.104 nan 8.230 nan 0.000 0.447 207 H N 3.035 122.072 119.070 -0.056 0.000 2.998 207 H HA 0.229 4.785 4.556 -0.000 0.000 0.241 207 H C -0.433 174.855 175.328 -0.067 0.000 1.852 207 H CA -0.651 55.366 56.048 -0.052 0.000 1.419 207 H CB -0.548 29.184 29.762 -0.050 0.000 1.793 207 H HN 0.375 nan 8.280 nan 0.000 0.553 208 V N 3.879 123.792 119.914 -0.002 0.000 6.244 208 V HA -0.185 3.935 4.120 -0.000 0.000 0.295 208 V C -2.357 173.602 176.094 -0.225 0.000 0.550 208 V CA 0.078 62.278 62.300 -0.166 0.000 0.756 208 V CB -1.256 30.443 31.823 -0.206 0.000 0.665 208 V HN 0.684 nan 8.190 nan 0.000 0.592 209 P HA 0.198 nan 4.420 nan 0.000 0.262 209 P C 1.392 178.485 177.300 -0.345 0.000 1.455 209 P CA 1.198 64.167 63.100 -0.217 0.000 1.217 209 P CB 0.755 32.348 31.700 -0.178 0.000 1.625 210 G N 2.795 111.420 108.800 -0.291 0.000 2.469 210 G HA2 0.027 3.987 3.960 -0.000 0.000 0.219 210 G HA3 0.027 3.987 3.960 -0.000 0.000 0.219 210 G C 0.684 175.500 174.900 -0.141 0.000 1.150 210 G CA 0.776 45.683 45.100 -0.322 0.000 0.763 210 G HN 0.654 nan 8.290 nan 0.000 0.561 211 G N -2.423 106.355 108.800 -0.037 0.000 2.601 211 G HA2 0.707 4.667 3.960 -0.000 0.000 0.291 211 G HA3 0.707 4.667 3.960 -0.000 0.000 0.291 211 G C -1.768 173.163 174.900 0.051 0.000 1.456 211 G CA 0.150 45.290 45.100 0.066 0.000 0.804 211 G HN 1.035 nan 8.290 nan 0.000 0.499 212 A N 0.131 123.003 122.820 0.088 0.000 2.488 212 A HA 0.847 5.167 4.320 -0.000 0.000 0.295 212 A C -1.190 176.452 177.584 0.096 0.000 1.045 212 A CA -0.444 51.631 52.037 0.063 0.000 0.703 212 A CB 2.332 21.365 19.000 0.055 0.000 1.271 212 A HN 0.902 nan 8.150 nan 0.000 0.400 213 E N 0.822 121.065 120.200 0.073 0.000 2.356 213 E HA 0.605 4.955 4.350 -0.000 0.000 0.275 213 E C -1.666 174.951 176.600 0.028 0.000 0.904 213 E CA -0.446 56.024 56.400 0.118 0.000 0.757 213 E CB 2.186 32.038 29.700 0.252 0.000 1.232 213 E HN 0.940 nan 8.360 nan 0.000 0.442 214 V N 2.622 122.536 119.914 -0.001 0.000 2.837 214 V HA 0.657 4.777 4.120 -0.000 0.000 0.310 214 V C -0.223 175.791 176.094 -0.132 0.000 1.059 214 V CA 0.103 62.300 62.300 -0.172 0.000 1.004 214 V CB 1.737 33.438 31.823 -0.203 0.000 1.045 214 V HN 0.871 nan 8.190 nan 0.000 0.465 215 S N 4.492 119.897 115.700 -0.492 0.000 2.603 215 S HA 0.453 4.923 4.470 -0.000 0.000 0.268 215 S C 1.213 175.650 174.600 -0.273 0.000 1.317 215 S CA 0.086 57.969 58.200 -0.528 0.000 1.012 215 S CB 1.397 63.740 63.200 -1.427 0.000 0.926 215 S HN 1.527 nan 8.310 nan 0.000 0.539 216 A N 1.170 123.874 122.820 -0.194 0.000 2.076 216 A HA -0.069 4.251 4.320 -0.000 0.000 0.220 216 A C 1.444 178.967 177.584 -0.102 0.000 1.160 216 A CA 1.527 53.484 52.037 -0.133 0.000 0.653 216 A CB -0.766 18.153 19.000 -0.136 0.000 0.801 216 A HN 0.960 nan 8.150 nan 0.000 0.455 217 D N -2.214 118.111 120.400 -0.126 0.000 2.462 217 D HA 0.141 4.781 4.640 -0.000 0.000 0.221 217 D C 0.402 176.663 176.300 -0.065 0.000 1.173 217 D CA 0.730 54.691 54.000 -0.065 0.000 0.831 217 D CB -0.686 40.102 40.800 -0.020 0.000 1.001 217 D HN 0.259 nan 8.370 nan 0.000 0.499 218 S N -1.056 114.570 115.700 -0.124 0.000 3.382 218 S HA -0.293 4.177 4.470 -0.000 0.000 0.293 218 S C 1.333 175.887 174.600 -0.076 0.000 1.262 218 S CA 1.018 59.162 58.200 -0.093 0.000 0.969 218 S CB -2.836 60.364 63.200 -0.000 0.000 1.136 218 S HN 0.602 nan 8.310 nan 0.000 0.635 219 S N 0.481 116.114 115.700 -0.112 0.000 2.478 219 S HA 0.469 4.939 4.470 -0.000 0.000 0.222 219 S C 0.361 175.028 174.600 0.111 0.000 1.008 219 S CA 0.383 58.626 58.200 0.071 0.000 0.928 219 S CB -0.300 63.027 63.200 0.211 0.000 0.781 219 S HN 1.278 nan 8.310 nan 0.000 0.518 220 F N -0.216 119.665 119.950 -0.116 0.000 2.686 220 F HA 0.792 5.319 4.527 0.000 0.000 0.311 220 F C -1.727 173.919 175.800 -0.257 0.000 1.128 220 F CA -1.753 56.077 58.000 -0.283 0.000 0.946 220 F CB 1.375 39.975 39.000 -0.667 0.000 1.336 220 F HN -0.060 nan 8.300 nan 0.000 0.457 221 V N 1.169 121.139 119.914 0.093 0.000 2.638 221 V HA 0.667 4.787 4.120 -0.000 0.000 0.306 221 V C -0.550 175.575 176.094 0.051 0.000 1.052 221 V CA -0.933 61.340 62.300 -0.045 0.000 0.885 221 V CB 1.190 32.854 31.823 -0.264 0.000 0.999 221 V HN 0.924 nan 8.190 nan 0.000 0.424 222 L N 4.016 125.252 121.223 0.022 0.000 2.399 222 L HA 0.866 5.206 4.340 -0.000 0.000 0.265 222 L C -0.097 176.748 176.870 -0.041 0.000 1.089 222 L CA -0.799 54.011 54.840 -0.049 0.000 0.802 222 L CB 1.752 43.749 42.059 -0.103 0.000 1.180 222 L HN 0.646 nan 8.230 nan 0.000 0.454 223 V N 0.754 120.636 119.914 -0.053 0.000 2.808 223 V HA 0.813 4.933 4.120 -0.000 0.000 0.308 223 V C -0.530 175.536 176.094 -0.048 0.000 1.099 223 V CA -0.453 61.820 62.300 -0.044 0.000 0.920 223 V CB 1.868 33.651 31.823 -0.065 0.000 1.014 223 V HN 0.871 nan 8.190 nan 0.000 0.425 224 A N 4.496 127.297 122.820 -0.031 0.000 2.354 224 A HA 0.691 5.011 4.320 -0.000 0.000 0.269 224 A C 0.067 177.615 177.584 -0.061 0.000 1.109 224 A CA -0.336 51.678 52.037 -0.039 0.000 0.800 224 A CB 0.340 19.339 19.000 -0.002 0.000 1.045 224 A HN 0.921 nan 8.150 nan 0.000 0.489 225 E N 2.307 122.466 120.200 -0.068 0.000 2.173 225 E HA 0.180 4.530 4.350 -0.000 0.000 0.249 225 E C -0.183 176.350 176.600 -0.112 0.000 0.923 225 E CA -0.341 56.017 56.400 -0.071 0.000 0.754 225 E CB 0.611 30.290 29.700 -0.035 0.000 1.177 225 E HN 0.722 nan 8.360 nan 0.000 0.430 226 F N 3.123 122.919 119.950 -0.257 0.000 2.087 226 F HA -0.277 4.250 4.527 -0.000 0.000 0.299 226 F C 1.448 176.991 175.800 -0.428 0.000 1.100 226 F CA 1.700 59.532 58.000 -0.280 0.000 1.226 226 F CB 0.192 39.029 39.000 -0.272 0.000 0.983 226 F HN 0.405 nan 8.300 nan 0.000 0.479 227 L N -1.229 119.778 121.223 -0.359 0.000 2.418 227 L HA -0.052 4.288 4.340 -0.000 0.000 0.218 227 L C 1.866 178.332 176.870 -0.673 0.000 1.125 227 L CA 0.713 55.128 54.840 -0.708 0.000 0.835 227 L CB -0.316 41.068 42.059 -1.125 0.000 0.953 227 L HN 0.039 nan 8.230 nan 0.000 0.454 228 S N -2.019 113.469 115.700 -0.354 0.000 2.557 228 S HA 0.076 4.546 4.470 -0.000 0.000 0.223 228 S C -0.022 174.525 174.600 -0.088 0.000 0.969 228 S CA -0.335 57.825 58.200 -0.067 0.000 0.927 228 S CB -0.205 63.076 63.200 0.135 0.000 0.806 228 S HN 0.487 nan 8.310 nan 0.000 0.489 229 H N 1.831 120.813 119.070 -0.147 0.000 2.692 229 H HA -0.150 4.406 4.556 -0.000 0.000 0.316 229 H C 0.199 175.442 175.328 -0.141 0.000 1.176 229 H CA 1.134 57.079 56.048 -0.172 0.000 1.142 229 H CB -1.389 28.283 29.762 -0.151 0.000 1.475 229 H HN 0.530 nan 8.280 nan 0.000 0.423 230 Q N -0.435 119.328 119.800 -0.062 0.000 2.534 230 Q HA 0.485 4.825 4.340 -0.000 0.000 0.290 230 Q C -1.469 174.452 176.000 -0.133 0.000 0.991 230 Q CA -1.202 54.542 55.803 -0.098 0.000 0.783 230 Q CB 1.962 30.654 28.738 -0.077 0.000 1.470 230 Q HN 0.134 nan 8.270 nan 0.000 0.406 231 I N 1.915 122.363 120.570 -0.203 0.000 2.359 231 I HA 0.403 4.573 4.170 -0.000 0.000 0.294 231 I C -0.096 175.909 176.117 -0.187 0.000 0.987 231 I CA -0.949 60.220 61.300 -0.217 0.000 1.225 231 I CB 1.368 39.131 38.000 -0.396 0.000 1.366 231 I HN 0.458 nan 8.210 nan 0.000 0.466 232 V N 6.468 126.299 119.914 -0.138 0.000 2.435 232 V HA 0.369 4.489 4.120 -0.000 0.000 0.290 232 V C 0.283 176.284 176.094 -0.155 0.000 1.030 232 V CA -0.987 61.242 62.300 -0.118 0.000 0.881 232 V CB 1.938 33.727 31.823 -0.056 0.000 0.983 232 V HN 0.616 nan 8.190 nan 0.000 0.445 233 K N 3.674 123.939 120.400 -0.225 0.000 2.211 233 K HA 0.410 4.730 4.320 -0.000 0.000 0.275 233 K C -1.579 174.877 176.600 -0.240 0.000 1.024 233 K CA -0.518 55.531 56.287 -0.396 0.000 0.887 233 K CB 0.890 32.939 32.500 -0.751 0.000 1.084 233 K HN 0.731 nan 8.250 nan 0.000 0.463 234 Y N 4.537 124.660 120.300 -0.294 0.000 2.350 234 Y HA 0.277 4.826 4.550 -0.000 0.000 0.338 234 Y C -1.104 174.722 175.900 -0.123 0.000 0.961 234 Y CA -0.910 57.111 58.100 -0.131 0.000 1.100 234 Y CB 0.877 39.302 38.460 -0.059 0.000 1.179 234 Y HN 0.582 nan 8.280 nan 0.000 0.454 235 W N 8.261 129.327 121.300 -0.390 0.000 2.311 235 W HA 0.181 4.841 4.660 -0.000 0.000 0.310 235 W C -0.173 176.261 176.519 -0.142 0.000 1.274 235 W CA -0.132 57.110 57.345 -0.171 0.000 1.215 235 W CB 1.427 30.788 29.460 -0.164 0.000 1.227 235 W HN 0.798 nan 8.180 nan 0.000 0.523 236 L N 1.874 123.258 121.223 0.270 0.000 2.316 236 L HA 0.026 4.366 4.340 -0.000 0.000 0.207 236 L C 0.985 177.979 176.870 0.208 0.000 1.070 236 L CA 1.120 56.103 54.840 0.238 0.000 0.820 236 L CB -0.047 42.119 42.059 0.179 0.000 0.992 236 L HN 0.189 nan 8.230 nan 0.000 0.466 237 E N -1.024 119.332 120.200 0.259 0.000 2.393 237 E HA 0.628 4.978 4.350 -0.000 0.000 0.265 237 E C -0.127 176.566 176.600 0.155 0.000 0.941 237 E CA -0.001 56.511 56.400 0.186 0.000 0.801 237 E CB 1.240 31.043 29.700 0.171 0.000 1.313 237 E HN 0.060 nan 8.360 nan 0.000 0.435 238 G N 0.930 109.768 108.800 0.064 0.000 2.760 238 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.246 238 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.246 238 G C -2.107 172.735 174.900 -0.098 0.000 1.359 238 G CA -0.232 44.855 45.100 -0.022 0.000 0.861 238 G HN 0.455 nan 8.290 nan 0.000 0.541 239 P HA 0.159 nan 4.420 nan 0.000 0.235 239 P C 1.136 178.296 177.300 -0.234 0.000 1.177 239 P CA 0.831 63.838 63.100 -0.155 0.000 0.785 239 P CB 0.194 31.814 31.700 -0.134 0.000 0.885 240 K N 0.662 120.806 120.400 -0.428 0.000 2.546 240 K HA 0.033 4.353 4.320 -0.000 0.000 0.198 240 K C 0.821 177.247 176.600 -0.289 0.000 1.028 240 K CA -0.052 55.919 56.287 -0.527 0.000 1.150 240 K CB -0.031 31.770 32.500 -1.164 0.000 0.876 240 K HN 0.233 nan 8.250 nan 0.000 0.508 241 K N 0.482 120.792 120.400 -0.150 0.000 2.401 241 K HA -0.014 4.306 4.320 -0.000 0.000 0.278 241 K C 0.675 177.231 176.600 -0.073 0.000 1.018 241 K CA 1.083 57.355 56.287 -0.024 0.000 0.981 241 K CB 0.363 32.873 32.500 0.017 0.000 0.933 241 K HN 0.302 nan 8.250 nan 0.000 0.477 242 G N 2.679 111.361 108.800 -0.196 0.000 2.179 242 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.260 242 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.260 242 G C -0.050 174.714 174.900 -0.226 0.000 0.977 242 G CA 0.611 45.576 45.100 -0.226 0.000 0.641 242 G HN 0.768 nan 8.290 nan 0.000 0.533 243 T N -0.454 113.973 114.554 -0.211 0.000 2.943 243 T HA 0.817 5.167 4.350 -0.000 0.000 0.284 243 T C 0.088 174.773 174.700 -0.025 0.000 1.015 243 T CA 0.106 62.166 62.100 -0.067 0.000 1.042 243 T CB 2.361 71.222 68.868 -0.012 0.000 1.055 243 T HN 1.532 nan 8.240 nan 0.000 0.500 244 A N 1.725 124.592 122.820 0.078 0.000 2.342 244 A HA 0.732 5.052 4.320 -0.000 0.000 0.323 244 A C -0.441 177.205 177.584 0.104 0.000 1.125 244 A CA -0.937 51.169 52.037 0.116 0.000 0.785 244 A CB 0.832 19.919 19.000 0.145 0.000 1.221 244 A HN 0.893 nan 8.150 nan 0.000 0.463 245 E N 0.940 121.196 120.200 0.093 0.000 2.392 245 E HA 0.591 4.941 4.350 -0.000 0.000 0.269 245 E C -1.243 175.349 176.600 -0.014 0.000 0.924 245 E CA -1.112 55.325 56.400 0.062 0.000 0.784 245 E CB 1.785 31.560 29.700 0.124 0.000 1.292 245 E HN 0.256 nan 8.360 nan 0.000 0.447 246 V N 2.205 122.106 119.914 -0.022 0.000 2.530 246 V HA 0.001 4.121 4.120 -0.000 0.000 0.282 246 V C 0.489 176.528 176.094 -0.092 0.000 1.048 246 V CA 0.085 62.348 62.300 -0.062 0.000 0.997 246 V CB 1.024 32.820 31.823 -0.046 0.000 0.987 246 V HN 0.677 nan 8.190 nan 0.000 0.477 247 L N 6.277 127.405 121.223 -0.157 0.000 2.200 247 L HA 0.462 4.802 4.340 -0.000 0.000 0.200 247 L C 0.435 177.192 176.870 -0.188 0.000 1.072 247 L CA 1.386 56.111 54.840 -0.192 0.000 0.787 247 L CB 0.752 42.636 42.059 -0.292 0.000 0.957 247 L HN 0.475 nan 8.230 nan 0.000 0.459 248 V N 0.302 120.070 119.914 -0.242 0.000 2.950 248 V HA 0.284 4.404 4.120 -0.000 0.000 0.295 248 V C -1.468 174.492 176.094 -0.224 0.000 1.297 248 V CA -0.927 61.228 62.300 -0.241 0.000 0.962 248 V CB 2.021 33.623 31.823 -0.368 0.000 1.081 248 V HN 0.349 nan 8.190 nan 0.000 0.432 249 K N 7.284 127.594 120.400 -0.150 0.000 2.316 249 K HA 0.634 4.954 4.320 -0.000 0.000 0.289 249 K C -0.762 175.764 176.600 -0.123 0.000 1.070 249 K CA -0.362 55.857 56.287 -0.114 0.000 0.928 249 K CB 0.814 33.269 32.500 -0.075 0.000 1.039 249 K HN 0.443 nan 8.250 nan 0.000 0.480 250 I N 3.761 124.264 120.570 -0.112 0.000 2.569 250 I HA 0.310 4.480 4.170 -0.000 0.000 0.296 250 I C -2.410 173.688 176.117 -0.031 0.000 1.028 250 I CA -3.304 57.947 61.300 -0.081 0.000 1.082 250 I CB 1.415 39.364 38.000 -0.084 0.000 1.264 250 I HN 0.481 nan 8.210 nan 0.000 0.429 251 P HA 0.056 nan 4.420 nan 0.000 0.271 251 P C -0.543 176.771 177.300 0.022 0.000 1.233 251 P CA -0.058 63.022 63.100 -0.032 0.000 0.764 251 P CB 0.085 31.709 31.700 -0.126 0.000 0.825 252 N N 1.446 120.174 118.700 0.046 0.000 2.676 252 N HA -0.148 4.592 4.740 -0.000 0.000 0.290 252 N C -2.134 173.162 175.510 -0.358 0.000 1.109 252 N CA 0.417 53.032 53.050 -0.726 0.000 0.779 252 N CB -1.108 36.843 38.487 -0.893 0.000 0.947 252 N HN 0.423 nan 8.380 nan 0.000 0.566 253 P HA 0.199 nan 4.420 nan 0.000 0.280 253 P C 0.695 178.082 177.300 0.145 0.000 1.244 253 P CA -0.077 63.023 63.100 -0.001 0.000 0.784 253 P CB 1.216 32.907 31.700 -0.015 0.000 0.913 254 G N 3.136 112.021 108.800 0.141 0.000 3.434 254 G HA2 0.093 4.053 3.960 -0.000 0.000 0.192 254 G HA3 0.093 4.053 3.960 -0.000 0.000 0.192 254 G C 0.205 175.163 174.900 0.097 0.000 1.704 254 G CA -0.216 44.964 45.100 0.133 0.000 0.936 254 G HN 0.460 nan 8.290 nan 0.000 0.623 255 N N 0.493 119.261 118.700 0.114 0.000 2.441 255 N HA 0.165 4.905 4.740 -0.000 0.000 0.251 255 N C -0.393 175.209 175.510 0.152 0.000 1.242 255 N CA 0.328 53.463 53.050 0.142 0.000 0.898 255 N CB 0.587 39.152 38.487 0.130 0.000 1.100 255 N HN 0.165 nan 8.380 nan 0.000 0.443 256 I N 2.299 122.978 120.570 0.182 0.000 2.433 256 I HA 0.316 4.486 4.170 -0.000 0.000 0.292 256 I C -0.073 176.192 176.117 0.246 0.000 1.001 256 I CA -0.784 60.660 61.300 0.240 0.000 1.119 256 I CB 1.650 39.796 38.000 0.243 0.000 1.289 256 I HN 0.066 nan 8.210 nan 0.000 0.438 257 K N 5.927 126.495 120.400 0.280 0.000 2.471 257 K HA 0.415 4.735 4.320 -0.000 0.000 0.252 257 K C -0.703 176.030 176.600 0.221 0.000 0.938 257 K CA -0.773 55.665 56.287 0.251 0.000 0.796 257 K CB 2.856 35.498 32.500 0.236 0.000 1.161 257 K HN 0.612 nan 8.250 nan 0.000 0.425 258 R N 2.244 122.823 120.500 0.131 0.000 2.641 258 R HA 0.075 4.415 4.340 -0.000 0.000 0.269 258 R C 0.134 176.396 176.300 -0.064 0.000 1.074 258 R CA 0.056 56.066 56.100 -0.151 0.000 1.133 258 R CB 0.509 30.659 30.300 -0.250 0.000 1.029 258 R HN 0.766 nan 8.270 nan 0.000 0.488 259 N N 1.909 120.521 118.700 -0.146 0.000 2.592 259 N HA 0.215 4.955 4.740 -0.000 0.000 0.292 259 N C 0.179 175.633 175.510 -0.093 0.000 1.260 259 N CA -0.183 52.856 53.050 -0.018 0.000 0.910 259 N CB 0.819 39.366 38.487 0.100 0.000 1.257 259 N HN 0.500 nan 8.380 nan 0.000 0.569 260 A N -0.424 122.371 122.820 -0.042 0.000 2.019 260 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 260 A C 1.108 178.608 177.584 -0.139 0.000 1.164 260 A CA 1.688 53.681 52.037 -0.074 0.000 0.644 260 A CB -0.865 18.105 19.000 -0.051 0.000 0.805 260 A HN 0.729 nan 8.150 nan 0.000 0.449 261 D N -1.548 118.743 120.400 -0.182 0.000 2.348 261 D HA 0.214 4.854 4.640 -0.000 0.000 0.216 261 D C 1.522 177.534 176.300 -0.480 0.000 0.970 261 D CA 1.429 55.235 54.000 -0.323 0.000 0.889 261 D CB -0.023 40.557 40.800 -0.366 0.000 0.912 261 D HN 0.613 nan 8.370 nan 0.000 0.524 262 G N -0.734 107.824 108.800 -0.404 0.000 2.194 262 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.236 262 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.236 262 G C 0.281 174.822 174.900 -0.597 0.000 0.987 262 G CA 0.044 44.887 45.100 -0.428 0.000 0.635 262 G HN 0.483 nan 8.290 nan 0.000 0.520 263 H N -1.098 117.648 119.070 -0.540 0.000 2.509 263 H HA 0.658 5.214 4.556 0.000 0.000 0.360 263 H C -0.297 174.397 175.328 -1.057 0.000 1.398 263 H CA -0.236 55.430 56.048 -0.637 0.000 1.429 263 H CB 0.609 30.166 29.762 -0.342 0.000 1.611 263 H HN 0.144 nan 8.280 nan 0.000 0.606 264 F N -0.433 119.252 119.950 -0.441 0.000 2.540 264 F HA 0.219 4.746 4.527 0.000 0.000 0.317 264 F C -1.035 174.362 175.800 -0.672 0.000 1.104 264 F CA -0.847 56.806 58.000 -0.578 0.000 0.913 264 F CB 1.157 39.621 39.000 -0.894 0.000 1.170 264 F HN 0.334 nan 8.300 nan 0.000 0.450 265 W N 3.416 124.683 121.300 -0.055 0.000 2.391 265 W HA 0.697 5.357 4.660 -0.000 0.000 0.311 265 W C -0.728 175.863 176.519 0.120 0.000 1.087 265 W CA -0.950 56.408 57.345 0.023 0.000 1.209 265 W CB 1.755 31.238 29.460 0.039 0.000 1.273 265 W HN 0.355 nan 8.180 nan 0.000 0.482 266 V N 3.878 124.074 119.914 0.470 0.000 2.960 266 V HA 0.676 4.796 4.120 -0.000 0.000 0.315 266 V C -0.336 175.939 176.094 0.301 0.000 1.087 266 V CA -0.852 61.676 62.300 0.381 0.000 0.982 266 V CB 2.109 34.196 31.823 0.440 0.000 1.039 266 V HN 0.458 nan 8.190 nan 0.000 0.437 267 S N 3.382 119.132 115.700 0.083 0.000 2.457 267 S HA 0.537 5.007 4.470 -0.000 0.000 0.289 267 S C -0.239 174.359 174.600 -0.004 0.000 1.163 267 S CA -0.344 57.744 58.200 -0.187 0.000 1.078 267 S CB 1.266 63.899 63.200 -0.946 0.000 0.987 267 S HN 0.979 nan 8.310 nan 0.000 0.482 268 S N 2.653 118.501 115.700 0.248 0.000 2.474 268 S HA 0.409 4.879 4.470 -0.000 0.000 0.320 268 S C -0.294 174.472 174.600 0.276 0.000 1.067 268 S CA -0.690 57.638 58.200 0.214 0.000 1.127 268 S CB 0.065 63.383 63.200 0.195 0.000 0.971 268 S HN 0.703 nan 8.310 nan 0.000 0.472 269 S N 4.127 119.934 115.700 0.178 0.000 3.334 269 S HA 0.169 4.639 4.470 -0.000 0.000 0.188 269 S C 0.033 174.635 174.600 0.002 0.000 1.404 269 S CA -0.485 57.808 58.200 0.154 0.000 1.040 269 S CB 0.011 63.359 63.200 0.248 0.000 1.352 269 S HN 0.822 nan 8.310 nan 0.000 0.501 270 E N 2.117 122.323 120.200 0.009 0.000 2.406 270 E HA -0.045 4.305 4.350 -0.000 0.000 0.258 270 E C -0.309 176.267 176.600 -0.040 0.000 1.043 270 E CA 0.281 56.663 56.400 -0.030 0.000 0.929 270 E CB 0.379 30.059 29.700 -0.034 0.000 0.969 270 E HN 0.435 nan 8.360 nan 0.000 0.462 271 E N 4.755 124.942 120.200 -0.022 0.000 1.936 271 E HA 0.062 4.412 4.350 -0.000 0.000 0.267 271 E C 0.796 177.403 176.600 0.011 0.000 1.076 271 E CA -0.209 56.196 56.400 0.008 0.000 0.870 271 E CB 0.516 30.265 29.700 0.081 0.000 1.093 271 E HN 0.635 nan 8.360 nan 0.000 0.411 272 L N 2.479 123.704 121.223 0.003 0.000 2.131 272 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 272 L C 1.139 178.017 176.870 0.013 0.000 1.092 272 L CA 1.040 55.880 54.840 0.001 0.000 0.759 272 L CB 0.037 42.098 42.059 0.002 0.000 0.903 272 L HN 0.490 nan 8.230 nan 0.000 0.435 273 D N -0.671 119.748 120.400 0.031 0.000 2.349 273 D HA 0.104 4.744 4.640 -0.000 0.000 0.214 273 D C 1.330 177.658 176.300 0.047 0.000 1.063 273 D CA 0.908 54.932 54.000 0.039 0.000 0.847 273 D CB 0.811 41.641 40.800 0.050 0.000 0.933 273 D HN 0.359 nan 8.370 nan 0.000 0.513 274 G N 2.298 111.129 108.800 0.051 0.000 2.149 274 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.235 274 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.235 274 G C 0.092 175.037 174.900 0.075 0.000 1.018 274 G CA 0.292 45.431 45.100 0.064 0.000 0.728 274 G HN 0.491 nan 8.290 nan 0.000 0.508 275 N N -2.111 116.637 118.700 0.081 0.000 3.501 275 N HA 0.214 4.954 4.740 -0.000 0.000 0.235 275 N C 1.311 176.866 175.510 0.075 0.000 1.442 275 N CA -0.474 52.618 53.050 0.070 0.000 0.872 275 N CB -0.075 38.432 38.487 0.033 0.000 1.414 275 N HN 0.454 nan 8.380 nan 0.000 0.485 276 M N -1.084 118.505 119.600 -0.020 0.000 2.476 276 M HA 0.094 4.574 4.480 -0.000 0.000 0.262 276 M C 0.249 176.560 176.300 0.019 0.000 1.079 276 M CA 1.128 56.441 55.300 0.023 0.000 1.104 276 M CB -0.583 31.910 32.600 -0.178 0.000 1.409 276 M HN 0.398 nan 8.290 nan 0.000 0.467 277 H N 0.608 119.761 119.070 0.138 0.000 2.562 277 H HA 0.386 4.942 4.556 -0.000 0.000 0.267 277 H C 1.424 176.802 175.328 0.083 0.000 0.959 277 H CA 0.451 56.557 56.048 0.095 0.000 1.204 277 H CB -0.420 29.382 29.762 0.066 0.000 1.430 277 H HN 0.476 nan 8.280 nan 0.000 0.545 278 G N 0.679 109.581 108.800 0.169 0.000 2.553 278 G HA2 0.225 4.185 3.960 -0.000 0.000 0.278 278 G HA3 0.225 4.185 3.960 -0.000 0.000 0.278 278 G C 0.138 175.092 174.900 0.090 0.000 1.349 278 G CA -0.647 44.520 45.100 0.111 0.000 1.037 278 G HN 0.166 nan 8.290 nan 0.000 0.508 279 R N -2.011 118.523 120.500 0.056 0.000 2.694 279 R HA 0.419 4.759 4.340 -0.000 0.000 0.268 279 R C -0.636 175.674 176.300 0.016 0.000 1.061 279 R CA -0.053 56.068 56.100 0.035 0.000 1.133 279 R CB 0.963 31.277 30.300 0.024 0.000 1.020 279 R HN 0.174 nan 8.270 nan 0.000 0.475 280 V N 1.498 121.412 119.914 -0.000 0.000 2.760 280 V HA 0.146 4.266 4.120 -0.000 0.000 0.309 280 V C -1.031 175.056 176.094 -0.011 0.000 1.077 280 V CA -0.718 61.558 62.300 -0.040 0.000 0.910 280 V CB 2.114 33.862 31.823 -0.125 0.000 1.008 280 V HN 0.677 nan 8.190 nan 0.000 0.424 281 D N 5.598 125.995 120.400 -0.006 0.000 2.472 281 D HA 0.394 5.034 4.640 -0.000 0.000 0.234 281 D C -2.591 173.736 176.300 0.046 0.000 1.088 281 D CA -1.814 52.196 54.000 0.015 0.000 0.882 281 D CB 1.920 42.727 40.800 0.011 0.000 1.037 281 D HN 0.256 nan 8.370 nan 0.000 0.520 282 P HA 0.274 nan 4.420 nan 0.000 0.282 282 P C -0.944 176.367 177.300 0.018 0.000 1.274 282 P CA -0.432 62.699 63.100 0.051 0.000 0.770 282 P CB 0.968 32.611 31.700 -0.095 0.000 0.867 283 K N 1.895 122.406 120.400 0.185 0.000 2.482 283 K HA 0.565 4.885 4.320 -0.000 0.000 0.251 283 K C 0.090 176.915 176.600 0.374 0.000 0.936 283 K CA -0.737 55.652 56.287 0.169 0.000 0.791 283 K CB 2.324 34.920 32.500 0.160 0.000 1.213 283 K HN 0.445 nan 8.250 nan 0.000 0.428 284 G N 2.954 111.940 108.800 0.310 0.000 2.370 284 G HA2 0.486 4.446 3.960 -0.000 0.000 0.272 284 G HA3 0.486 4.446 3.960 -0.000 0.000 0.272 284 G C -0.345 174.900 174.900 0.574 0.000 1.208 284 G CA -0.319 45.070 45.100 0.481 0.000 0.856 284 G HN 0.474 nan 8.290 nan 0.000 0.500 285 I N 1.382 122.313 120.570 0.601 0.000 2.499 285 I HA 0.304 4.474 4.170 -0.000 0.000 0.288 285 I C -0.215 175.992 176.117 0.149 0.000 1.048 285 I CA -0.872 60.641 61.300 0.355 0.000 1.062 285 I CB 2.490 40.654 38.000 0.275 0.000 1.238 285 I HN 0.434 nan 8.210 nan 0.000 0.426 286 K N 7.605 127.795 120.400 -0.351 0.000 2.240 286 K HA 0.578 4.898 4.320 -0.000 0.000 0.271 286 K C -1.239 175.195 176.600 -0.276 0.000 1.018 286 K CA -0.328 55.480 56.287 -0.797 0.000 0.874 286 K CB 0.855 32.421 32.500 -1.557 0.000 1.098 286 K HN 0.469 nan 8.250 nan 0.000 0.458 287 F N 1.120 120.949 119.950 -0.201 0.000 2.618 287 F HA 0.586 5.113 4.527 0.000 0.000 0.332 287 F C -0.634 175.154 175.800 -0.020 0.000 1.061 287 F CA -1.174 56.759 58.000 -0.112 0.000 0.974 287 F CB 0.857 39.822 39.000 -0.058 0.000 1.310 287 F HN 0.503 nan 8.300 nan 0.000 0.491 288 D N -0.390 120.096 120.400 0.143 0.000 2.449 288 D HA 0.135 4.775 4.640 -0.000 0.000 0.250 288 D C 0.619 177.071 176.300 0.255 0.000 1.050 288 D CA -0.351 53.717 54.000 0.112 0.000 1.024 288 D CB 1.225 41.959 40.800 -0.109 0.000 1.218 288 D HN 0.912 nan 8.370 nan 0.000 0.566 289 E N -0.330 119.989 120.200 0.198 0.000 2.333 289 E HA -0.211 4.139 4.350 -0.000 0.000 0.200 289 E C 0.263 176.609 176.600 -0.424 0.000 1.010 289 E CA 1.046 57.391 56.400 -0.092 0.000 0.841 289 E CB -0.434 29.230 29.700 -0.060 0.000 0.757 289 E HN 0.383 nan 8.360 nan 0.000 0.508 290 F N 0.401 120.398 119.950 0.079 0.000 2.641 290 F HA 0.376 4.903 4.527 -0.000 0.000 0.302 290 F C 1.395 177.188 175.800 -0.011 0.000 1.098 290 F CA 0.168 58.178 58.000 0.017 0.000 1.318 290 F CB 0.844 39.867 39.000 0.039 0.000 1.035 290 F HN 0.127 nan 8.300 nan 0.000 0.551 291 G N 1.429 110.301 108.800 0.119 0.000 2.272 291 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.280 291 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.280 291 G C -0.448 174.486 174.900 0.056 0.000 1.067 291 G CA -0.222 44.895 45.100 0.029 0.000 0.902 291 G HN 0.483 nan 8.290 nan 0.000 0.500 292 N N -0.051 118.718 118.700 0.116 0.000 2.392 292 N HA 0.586 5.326 4.740 -0.000 0.000 0.283 292 N C 0.426 175.979 175.510 0.072 0.000 1.003 292 N CA -1.115 51.979 53.050 0.073 0.000 0.892 292 N CB 1.338 39.869 38.487 0.073 0.000 1.193 292 N HN 0.072 nan 8.380 nan 0.000 0.487 293 I N 2.333 122.931 120.570 0.047 0.000 2.710 293 I HA -0.059 4.111 4.170 -0.000 0.000 0.286 293 I C 1.029 177.145 176.117 -0.002 0.000 1.181 293 I CA 0.461 61.789 61.300 0.047 0.000 1.430 293 I CB 0.230 38.250 38.000 0.033 0.000 1.367 293 I HN 0.721 nan 8.210 nan 0.000 0.577 294 L N 4.148 125.339 121.223 -0.053 0.000 2.749 294 L HA 0.325 4.665 4.340 -0.000 0.000 0.242 294 L C 0.557 177.403 176.870 -0.040 0.000 1.103 294 L CA 0.320 55.114 54.840 -0.076 0.000 0.906 294 L CB 0.406 42.361 42.059 -0.172 0.000 1.228 294 L HN 0.643 nan 8.230 nan 0.000 0.517 295 E N -0.805 119.367 120.200 -0.047 0.000 2.388 295 E HA 0.478 4.828 4.350 -0.000 0.000 0.280 295 E C -1.765 174.887 176.600 0.086 0.000 1.019 295 E CA -0.396 56.024 56.400 0.033 0.000 0.806 295 E CB 3.338 33.079 29.700 0.069 0.000 1.246 295 E HN -0.313 nan 8.360 nan 0.000 0.443 296 V N 3.216 123.219 119.914 0.148 0.000 2.623 296 V HA 0.484 4.604 4.120 -0.000 0.000 0.304 296 V C -0.736 175.468 176.094 0.183 0.000 1.054 296 V CA -0.552 61.854 62.300 0.177 0.000 0.882 296 V CB 1.719 33.612 31.823 0.117 0.000 1.002 296 V HN 0.540 nan 8.190 nan 0.000 0.424 297 I N 6.955 127.648 120.570 0.204 0.000 2.437 297 I HA 0.349 4.519 4.170 -0.000 0.000 0.279 297 I C -2.395 173.750 176.117 0.047 0.000 1.028 297 I CA -1.814 59.554 61.300 0.114 0.000 1.142 297 I CB 2.506 40.554 38.000 0.080 0.000 1.266 297 I HN 0.413 nan 8.210 nan 0.000 0.461 298 P HA 0.141 nan 4.420 nan 0.000 0.271 298 P C -0.328 176.943 177.300 -0.048 0.000 1.233 298 P CA -0.095 63.005 63.100 -0.001 0.000 0.764 298 P CB 0.601 32.309 31.700 0.014 0.000 0.825 299 L N 5.908 127.061 121.223 -0.118 0.000 2.485 299 L HA 0.156 4.496 4.340 -0.000 0.000 0.275 299 L C -1.207 175.644 176.870 -0.031 0.000 1.207 299 L CA -1.526 53.230 54.840 -0.139 0.000 0.855 299 L CB -0.491 41.398 42.059 -0.283 0.000 1.114 299 L HN 0.273 nan 8.230 nan 0.000 0.485 300 P HA 0.266 nan 4.420 nan 0.000 0.277 300 P C -2.661 174.670 177.300 0.052 0.000 1.271 300 P CA -1.772 61.345 63.100 0.028 0.000 0.795 300 P CB -0.314 31.400 31.700 0.023 0.000 1.101 301 P HA 0.023 nan 4.420 nan 0.000 0.264 301 P C -2.026 175.210 177.300 -0.106 0.000 1.179 301 P CA -0.563 62.506 63.100 -0.051 0.000 0.763 301 P CB -0.981 30.698 31.700 -0.036 0.000 0.806 302 P HA 0.272 nan 4.420 nan 0.000 0.231 302 P C -0.258 176.691 177.300 -0.586 0.000 1.833 302 P CA -0.149 62.725 63.100 -0.377 0.000 1.023 302 P CB -0.353 31.167 31.700 -0.299 0.000 1.643 303 F N -0.283 119.634 119.950 -0.056 0.000 2.727 303 F HA 0.376 4.903 4.527 -0.000 0.000 0.302 303 F C 1.579 177.348 175.800 -0.051 0.000 1.107 303 F CA -0.432 57.533 58.000 -0.058 0.000 1.277 303 F CB -0.502 38.400 39.000 -0.163 0.000 1.079 303 F HN -0.047 nan 8.300 nan 0.000 0.594 304 A N 0.467 123.328 122.820 0.068 0.000 2.555 304 A HA 0.356 4.676 4.320 -0.000 0.000 0.233 304 A C 1.793 179.397 177.584 0.034 0.000 1.060 304 A CA 0.968 53.025 52.037 0.034 0.000 0.759 304 A CB -0.798 18.209 19.000 0.013 0.000 0.995 304 A HN 1.009 nan 8.150 nan 0.000 0.506 305 G N 0.917 109.735 108.800 0.028 0.000 2.302 305 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.263 305 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.263 305 G C 0.209 175.132 174.900 0.038 0.000 0.995 305 G CA 1.162 46.277 45.100 0.026 0.000 0.622 305 G HN 0.965 nan 8.290 nan 0.000 0.538 306 E N 0.026 120.273 120.200 0.077 0.000 2.212 306 E HA 0.598 4.948 4.350 -0.000 0.000 0.270 306 E C 0.192 176.939 176.600 0.245 0.000 0.956 306 E CA -0.898 55.575 56.400 0.122 0.000 0.825 306 E CB 0.662 30.445 29.700 0.138 0.000 1.167 306 E HN 0.476 nan 8.360 nan 0.000 0.400 307 H N 1.126 120.337 119.070 0.235 0.000 2.913 307 H HA 0.176 4.732 4.556 -0.000 0.000 0.365 307 H C -0.388 175.303 175.328 0.606 0.000 1.155 307 H CA 0.706 57.009 56.048 0.425 0.000 1.417 307 H CB 0.172 30.209 29.762 0.457 0.000 1.386 307 H HN 0.400 nan 8.280 nan 0.000 0.614 308 F N -1.185 119.010 119.950 0.410 0.000 2.664 308 F HA 0.477 5.004 4.527 -0.000 0.000 0.317 308 F C 0.215 176.192 175.800 0.296 0.000 1.108 308 F CA -0.901 57.301 58.000 0.336 0.000 0.957 308 F CB 1.607 40.732 39.000 0.208 0.000 1.365 308 F HN 0.289 nan 8.300 nan 0.000 0.475 309 E N 0.015 120.232 120.200 0.029 0.000 2.175 309 E HA 0.060 4.410 4.350 -0.000 0.000 0.195 309 E C -0.485 175.991 176.600 -0.206 0.000 0.934 309 E CA 0.508 56.886 56.400 -0.037 0.000 0.870 309 E CB 0.507 30.253 29.700 0.077 0.000 0.838 309 E HN 0.697 nan 8.360 nan 0.000 0.474 310 Q N 0.372 120.070 119.800 -0.169 0.000 2.345 310 Q HA 0.548 4.888 4.340 -0.000 0.000 0.275 310 Q C -1.699 174.385 176.000 0.140 0.000 1.063 310 Q CA -0.502 55.291 55.803 -0.016 0.000 0.819 310 Q CB 2.212 30.998 28.738 0.079 0.000 1.356 310 Q HN 0.141 nan 8.270 nan 0.000 0.418 311 I N 2.095 122.757 120.570 0.152 0.000 2.499 311 I HA 0.513 4.683 4.170 -0.000 0.000 0.288 311 I C -1.898 174.242 176.117 0.038 0.000 1.048 311 I CA -0.233 61.135 61.300 0.114 0.000 1.062 311 I CB 1.857 39.902 38.000 0.074 0.000 1.238 311 I HN 0.793 nan 8.210 nan 0.000 0.426 312 Q N 6.563 126.367 119.800 0.007 0.000 2.274 312 Q HA 0.319 4.659 4.340 -0.000 0.000 0.268 312 Q C -1.539 174.493 176.000 0.052 0.000 1.015 312 Q CA -0.674 55.192 55.803 0.105 0.000 0.775 312 Q CB 1.843 30.737 28.738 0.260 0.000 1.256 312 Q HN 0.770 nan 8.270 nan 0.000 0.442 313 E N 3.321 123.545 120.200 0.040 0.000 2.200 313 E HA 0.209 4.559 4.350 -0.000 0.000 0.283 313 E C -1.627 175.079 176.600 0.177 0.000 1.015 313 E CA -0.414 56.005 56.400 0.031 0.000 0.819 313 E CB 0.799 30.556 29.700 0.094 0.000 1.081 313 E HN 0.601 nan 8.360 nan 0.000 0.397 314 H N 3.962 123.035 119.070 0.005 0.000 2.934 314 H HA 0.160 4.716 4.556 -0.000 0.000 0.340 314 H C -1.127 174.133 175.328 -0.114 0.000 1.008 314 H CA -0.517 55.439 56.048 -0.152 0.000 1.317 314 H CB 0.773 30.191 29.762 -0.575 0.000 1.670 314 H HN 0.605 nan 8.280 nan 0.000 0.516 315 D N 4.369 124.460 120.400 -0.514 0.000 2.697 315 D HA -0.175 4.465 4.640 -0.000 0.000 0.235 315 D C 1.067 177.266 176.300 -0.168 0.000 1.167 315 D CA 1.873 55.635 54.000 -0.396 0.000 0.656 315 D CB -1.177 39.286 40.800 -0.561 0.000 1.025 315 D HN 1.157 nan 8.370 nan 0.000 0.419 316 G N -0.971 107.797 108.800 -0.053 0.000 2.153 316 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.252 316 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.252 316 G C 0.279 175.200 174.900 0.035 0.000 0.994 316 G CA 0.633 45.756 45.100 0.038 0.000 0.698 316 G HN 0.513 nan 8.290 nan 0.000 0.521 317 L N -0.672 120.526 121.223 -0.043 0.000 2.370 317 L HA 0.699 5.039 4.340 -0.000 0.000 0.266 317 L C 0.149 176.859 176.870 -0.267 0.000 1.002 317 L CA -1.131 53.595 54.840 -0.190 0.000 0.818 317 L CB 2.102 43.965 42.059 -0.327 0.000 1.325 317 L HN -0.020 nan 8.230 nan 0.000 0.418 318 L N 2.611 123.576 121.223 -0.429 0.000 2.294 318 L HA 0.430 4.770 4.340 -0.000 0.000 0.283 318 L C -1.080 175.475 176.870 -0.525 0.000 1.015 318 L CA -0.414 54.143 54.840 -0.471 0.000 0.831 318 L CB 0.814 42.516 42.059 -0.595 0.000 1.217 318 L HN 0.396 nan 8.230 nan 0.000 0.420 319 Y N 3.826 123.889 120.300 -0.395 0.000 2.304 319 Y HA 0.385 4.935 4.550 -0.000 0.000 0.328 319 Y C 0.336 176.064 175.900 -0.287 0.000 1.123 319 Y CA -0.789 56.975 58.100 -0.559 0.000 1.218 319 Y CB 1.187 38.979 38.460 -1.114 0.000 1.207 319 Y HN 0.285 nan 8.280 nan 0.000 0.495 320 I N 3.254 123.765 120.570 -0.098 0.000 2.355 320 I HA 0.330 4.500 4.170 -0.000 0.000 0.288 320 I C 0.514 176.805 176.117 0.289 0.000 0.999 320 I CA -0.635 60.658 61.300 -0.012 0.000 1.163 320 I CB 0.927 38.564 38.000 -0.605 0.000 1.316 320 I HN 0.736 nan 8.210 nan 0.000 0.454 321 G N 3.733 112.767 108.800 0.389 0.000 2.332 321 G HA2 0.522 4.482 3.960 -0.000 0.000 0.310 321 G HA3 0.522 4.482 3.960 -0.000 0.000 0.310 321 G C -0.349 174.663 174.900 0.188 0.000 1.123 321 G CA -0.133 45.075 45.100 0.180 0.000 0.873 321 G HN 0.559 nan 8.290 nan 0.000 0.460 322 T N 0.947 115.609 114.554 0.181 0.000 2.858 322 T HA 0.529 4.879 4.350 -0.000 0.000 0.285 322 T C 0.644 175.402 174.700 0.096 0.000 1.052 322 T CA -0.668 61.592 62.100 0.267 0.000 1.009 322 T CB 1.224 70.371 68.868 0.464 0.000 1.241 322 T HN 0.214 nan 8.240 nan 0.000 0.542 323 L N 0.981 122.221 121.223 0.027 0.000 2.966 323 L HA 0.416 4.756 4.340 -0.000 0.000 0.262 323 L C -0.222 176.366 176.870 -0.470 0.000 1.165 323 L CA 0.077 54.740 54.840 -0.295 0.000 0.978 323 L CB 0.373 42.129 42.059 -0.504 0.000 1.337 323 L HN 0.530 nan 8.230 nan 0.000 0.563 324 F N -0.925 119.170 119.950 0.242 0.000 2.850 324 F HA 0.413 4.940 4.527 -0.000 0.000 0.329 324 F C 0.341 176.228 175.800 0.146 0.000 1.182 324 F CA -0.329 57.830 58.000 0.265 0.000 1.270 324 F CB 0.137 39.300 39.000 0.271 0.000 0.979 324 F HN -0.024 nan 8.300 nan 0.000 0.506 325 H N -1.675 117.270 119.070 -0.209 0.000 3.037 325 H HA 0.371 4.927 4.556 -0.000 0.000 0.336 325 H C 0.407 175.250 175.328 -0.808 0.000 1.323 325 H CA 0.017 55.841 56.048 -0.373 0.000 1.159 325 H CB 2.048 31.778 29.762 -0.053 0.000 1.882 325 H HN 0.053 nan 8.280 nan 0.000 0.535 326 G N 0.860 109.400 108.800 -0.433 0.000 3.189 326 G HA2 0.195 4.155 3.960 -0.000 0.000 0.225 326 G HA3 0.195 4.155 3.960 -0.000 0.000 0.225 326 G C -0.627 174.258 174.900 -0.025 0.000 1.159 326 G CA 0.076 44.984 45.100 -0.320 0.000 0.763 326 G HN 0.287 nan 8.290 nan 0.000 0.549 327 S N -0.611 115.191 115.700 0.170 0.000 2.540 327 S HA 0.450 4.920 4.470 -0.000 0.000 0.275 327 S C -0.448 174.249 174.600 0.162 0.000 1.123 327 S CA -0.530 57.760 58.200 0.150 0.000 0.907 327 S CB 2.566 65.868 63.200 0.170 0.000 1.081 327 S HN -0.014 nan 8.310 nan 0.000 0.476 328 V N 2.225 122.248 119.914 0.183 0.000 2.572 328 V HA 0.487 4.607 4.120 -0.000 0.000 0.291 328 V C 0.922 177.087 176.094 0.119 0.000 1.039 328 V CA 0.108 62.537 62.300 0.215 0.000 1.055 328 V CB 0.810 32.776 31.823 0.239 0.000 0.969 328 V HN 0.995 nan 8.190 nan 0.000 0.482 329 G N 5.312 114.165 108.800 0.087 0.000 2.417 329 G HA2 0.708 4.668 3.960 -0.000 0.000 0.320 329 G HA3 0.708 4.668 3.960 -0.000 0.000 0.320 329 G C -0.915 173.854 174.900 -0.218 0.000 1.204 329 G CA -0.526 44.590 45.100 0.027 0.000 0.923 329 G HN 0.605 nan 8.290 nan 0.000 0.466 330 I N 2.396 122.809 120.570 -0.262 0.000 2.433 330 I HA 0.370 4.540 4.170 -0.000 0.000 0.292 330 I C -0.411 175.515 176.117 -0.318 0.000 1.001 330 I CA -0.699 60.323 61.300 -0.462 0.000 1.119 330 I CB 2.141 39.832 38.000 -0.515 0.000 1.289 330 I HN 0.075 nan 8.210 nan 0.000 0.438 331 L N 6.361 127.374 121.223 -0.349 0.000 2.322 331 L HA 0.508 4.848 4.340 -0.000 0.000 0.281 331 L C -0.476 176.276 176.870 -0.197 0.000 1.014 331 L CA -1.020 53.679 54.840 -0.235 0.000 0.815 331 L CB 2.157 44.066 42.059 -0.250 0.000 1.247 331 L HN 0.270 nan 8.230 nan 0.000 0.421 332 V N 3.771 123.621 119.914 -0.107 0.000 2.368 332 V HA 0.151 4.271 4.120 -0.000 0.000 0.266 332 V C -0.034 176.090 176.094 0.049 0.000 1.045 332 V CA -0.298 61.969 62.300 -0.054 0.000 0.899 332 V CB 0.704 32.500 31.823 -0.046 0.000 1.006 332 V HN 0.415 nan 8.190 nan 0.000 0.470 333 Y N 0.000 120.239 120.300 -0.102 0.000 2.660 333 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 333 Y CA 0.000 58.067 58.100 -0.055 0.000 1.940 333 Y CB 0.000 38.433 38.460 -0.045 0.000 1.050 333 Y HN 0.000 nan 8.280 nan 0.000 0.758