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 2vfx_1_L DATA FIRST_RESID 0 DATA SEQUENCE GMALQLSREQ GITARGSAEI VAEFFSFGIN SILYQRGIYP SETFTRVQKY DATA SEQUENCE GLTLLVTTDL ELIKYLNNVV EQLKDWLYKS SVQKLVVVIS NIESGEVLER DATA SEQUENCE WQFDIESDKT AKXXXAPREK SQKAIQDEIR SVIRQITATV TFLPLLEVSC DATA SEQUENCE SFDLLIYTDK DLVVPEKWEE SGPQFITNSE EVRLRSFTTT IHKVNSMVAY DATA SEQUENCE KIPVND 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.901 174.900 0.001 0.000 0.946 0 G CA 0.000 45.101 45.100 0.001 0.000 0.502 1 M N 3.248 122.849 119.600 0.002 0.000 2.142 1 M HA 0.732 5.212 4.480 -0.000 0.000 0.299 1 M C -0.146 176.156 176.300 0.002 0.000 0.960 1 M CA -0.775 54.526 55.300 0.002 0.000 0.920 1 M CB 1.679 34.280 32.600 0.002 0.000 1.541 1 M HN 0.851 nan 8.290 nan 0.000 0.429 2 A N 6.663 129.484 122.820 0.002 0.000 2.347 2 A HA 0.638 4.958 4.320 -0.000 0.000 0.287 2 A C -1.023 176.563 177.584 0.002 0.000 1.199 2 A CA -0.405 51.633 52.037 0.002 0.000 0.851 2 A CB -0.021 18.980 19.000 0.002 0.000 1.118 2 A HN 0.920 nan 8.150 nan 0.000 0.525 3 L N 1.918 123.142 121.223 0.002 0.000 2.334 3 L HA 0.651 4.991 4.340 -0.000 0.000 0.273 3 L C 0.086 176.957 176.870 0.003 0.000 1.013 3 L CA -0.520 54.322 54.840 0.003 0.000 0.816 3 L CB 1.880 43.941 42.059 0.002 0.000 1.278 3 L HN 0.845 nan 8.230 nan 0.000 0.431 4 Q N 1.856 121.658 119.800 0.003 0.000 2.315 4 Q HA 0.412 4.752 4.340 -0.000 0.000 0.273 4 Q C -1.626 174.376 176.000 0.004 0.000 1.053 4 Q CA -0.910 54.895 55.803 0.003 0.000 0.817 4 Q CB 2.802 31.543 28.738 0.004 0.000 1.326 4 Q HN 0.513 nan 8.270 nan 0.000 0.423 5 L N 2.854 124.079 121.223 0.003 0.000 2.361 5 L HA 0.320 4.660 4.340 -0.000 0.000 0.278 5 L C -0.666 176.207 176.870 0.004 0.000 1.113 5 L CA 0.612 55.454 54.840 0.003 0.000 0.849 5 L CB 1.140 43.201 42.059 0.003 0.000 1.155 5 L HN 0.624 nan 8.230 nan 0.000 0.452 6 S N 5.648 121.351 115.700 0.005 0.000 2.563 6 S HA 0.146 4.616 4.470 -0.000 0.000 0.294 6 S C 0.264 174.868 174.600 0.006 0.000 1.279 6 S CA 0.049 58.252 58.200 0.006 0.000 1.069 6 S CB -0.055 63.149 63.200 0.007 0.000 0.828 6 S HN 0.624 nan 8.310 nan 0.000 0.497 7 R N 2.238 122.743 120.500 0.008 0.000 2.921 7 R HA 0.109 4.449 4.340 -0.000 0.000 0.269 7 R C -0.912 175.394 176.300 0.010 0.000 1.696 7 R CA -0.215 55.890 56.100 0.008 0.000 1.161 7 R CB 0.634 30.938 30.300 0.007 0.000 1.337 7 R HN 0.749 nan 8.270 nan 0.000 0.496 8 E N 2.546 122.754 120.200 0.012 0.000 2.366 8 E HA -0.033 4.317 4.350 -0.000 0.000 0.266 8 E C -0.266 176.344 176.600 0.017 0.000 1.015 8 E CA 0.402 56.812 56.400 0.016 0.000 0.906 8 E CB 1.015 30.726 29.700 0.018 0.000 0.979 8 E HN 0.635 nan 8.360 nan 0.000 0.443 9 Q N 2.588 122.399 119.800 0.018 0.000 2.189 9 Q HA 0.204 4.544 4.340 -0.000 0.000 0.223 9 Q C 0.438 176.452 176.000 0.023 0.000 0.828 9 Q CA -0.265 55.550 55.803 0.019 0.000 0.967 9 Q CB 1.553 30.300 28.738 0.015 0.000 1.139 9 Q HN 0.612 nan 8.270 nan 0.000 0.497 10 G N 0.560 109.375 108.800 0.026 0.000 2.557 10 G HA2 0.439 4.399 3.960 -0.000 0.000 0.292 10 G HA3 0.439 4.399 3.960 -0.000 0.000 0.292 10 G C -0.317 174.607 174.900 0.040 0.000 1.237 10 G CA -0.452 44.666 45.100 0.030 0.000 0.978 10 G HN 0.037 nan 8.290 nan 0.000 0.498 11 I N 1.112 121.710 120.570 0.046 0.000 2.354 11 I HA 0.308 4.478 4.170 -0.000 0.000 0.292 11 I C 0.843 177.000 176.117 0.066 0.000 0.989 11 I CA -0.420 60.917 61.300 0.062 0.000 1.188 11 I CB 0.685 38.726 38.000 0.068 0.000 1.342 11 I HN 0.603 nan 8.210 nan 0.000 0.457 12 T N 1.716 116.319 114.554 0.082 0.000 2.948 12 T HA 0.636 4.986 4.350 -0.000 0.000 0.285 12 T C 1.171 175.954 174.700 0.139 0.000 1.019 12 T CA -0.186 61.972 62.100 0.096 0.000 1.013 12 T CB 1.994 70.918 68.868 0.092 0.000 1.117 12 T HN 0.553 nan 8.240 nan 0.000 0.533 13 A N 0.757 123.684 122.820 0.178 0.000 1.933 13 A HA -0.038 4.282 4.320 -0.000 0.000 0.218 13 A C 2.481 180.282 177.584 0.362 0.000 1.175 13 A CA 0.805 52.995 52.037 0.254 0.000 0.628 13 A CB -0.662 18.486 19.000 0.247 0.000 0.814 13 A HN 0.722 nan 8.150 nan 0.000 0.444 14 R N -0.553 120.120 120.500 0.290 0.000 2.081 14 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 14 R C 2.385 178.774 176.300 0.148 0.000 1.131 14 R CA 1.338 57.538 56.100 0.166 0.000 0.960 14 R CB -1.466 28.843 30.300 0.016 0.000 0.856 14 R HN 0.530 nan 8.270 nan 0.000 0.436 15 G N 0.079 108.959 108.800 0.134 0.000 2.421 15 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.216 15 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.216 15 G C 1.587 176.578 174.900 0.152 0.000 1.171 15 G CA 1.081 46.252 45.100 0.119 0.000 0.775 15 G HN 0.398 nan 8.290 nan 0.000 0.543 16 S N 0.772 116.591 115.700 0.199 0.000 2.368 16 S HA 0.008 4.478 4.470 -0.000 0.000 0.225 16 S C 2.742 177.482 174.600 0.233 0.000 1.030 16 S CA 1.689 60.045 58.200 0.261 0.000 0.999 16 S CB -0.507 62.912 63.200 0.366 0.000 0.844 16 S HN 0.570 nan 8.310 nan 0.000 0.459 17 A N 0.932 123.892 122.820 0.233 0.000 1.940 17 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 17 A C 2.110 179.766 177.584 0.120 0.000 1.176 17 A CA 1.732 53.849 52.037 0.132 0.000 0.631 17 A CB -0.795 18.332 19.000 0.210 0.000 0.814 17 A HN 0.709 nan 8.150 nan 0.000 0.446 18 E N -0.397 119.880 120.200 0.127 0.000 2.051 18 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 18 E C 1.941 178.625 176.600 0.140 0.000 0.991 18 E CA 1.268 57.735 56.400 0.113 0.000 0.799 18 E CB -0.209 29.547 29.700 0.092 0.000 0.748 18 E HN 0.681 nan 8.360 nan 0.000 0.449 19 I N 0.434 121.094 120.570 0.150 0.000 2.163 19 I HA -0.295 3.875 4.170 -0.000 0.000 0.243 19 I C 2.420 178.661 176.117 0.207 0.000 1.085 19 I CA 0.861 62.264 61.300 0.172 0.000 1.347 19 I CB -0.220 37.876 38.000 0.159 0.000 1.044 19 I HN 0.029 nan 8.210 nan 0.000 0.408 20 V N 0.894 120.925 119.914 0.194 0.000 2.295 20 V HA -0.296 3.824 4.120 -0.000 0.000 0.246 20 V C 2.702 178.936 176.094 0.233 0.000 1.049 20 V CA 2.000 64.415 62.300 0.191 0.000 1.024 20 V CB -1.106 30.756 31.823 0.065 0.000 0.648 20 V HN 0.508 nan 8.190 nan 0.000 0.447 21 A N -0.442 122.531 122.820 0.256 0.000 1.908 21 A HA -0.295 4.025 4.320 -0.000 0.000 0.218 21 A C 2.298 180.033 177.584 0.253 0.000 1.181 21 A CA 2.120 54.338 52.037 0.302 0.000 0.627 21 A CB -0.540 18.571 19.000 0.185 0.000 0.818 21 A HN 0.641 nan 8.150 nan 0.000 0.445 22 E N -1.095 119.242 120.200 0.228 0.000 2.051 22 E HA -0.219 4.131 4.350 -0.000 0.000 0.192 22 E C 1.811 178.633 176.600 0.370 0.000 0.991 22 E CA 1.415 57.975 56.400 0.267 0.000 0.799 22 E CB -0.302 29.570 29.700 0.288 0.000 0.748 22 E HN 0.650 nan 8.360 nan 0.000 0.449 23 F N 0.348 120.397 119.950 0.164 0.000 2.091 23 F HA -0.241 4.286 4.527 -0.000 0.000 0.299 23 F C 1.783 177.582 175.800 -0.002 0.000 1.103 23 F CA 1.727 59.744 58.000 0.027 0.000 1.228 23 F CB -0.456 38.388 39.000 -0.259 0.000 0.984 23 F HN 0.015 nan 8.300 nan 0.000 0.477 24 F N -0.165 119.693 119.950 -0.153 0.000 2.171 24 F HA -0.207 4.320 4.527 -0.000 0.000 0.300 24 F C 2.956 178.586 175.800 -0.284 0.000 1.090 24 F CA 1.226 59.003 58.000 -0.372 0.000 1.293 24 F CB -0.905 38.028 39.000 -0.112 0.000 1.013 24 F HN 0.104 nan 8.300 nan 0.000 0.486 25 S N 0.057 115.765 115.700 0.014 0.000 2.359 25 S HA -0.207 4.263 4.470 -0.000 0.000 0.224 25 S C 1.926 176.384 174.600 -0.238 0.000 1.035 25 S CA 1.505 59.627 58.200 -0.131 0.000 1.018 25 S CB -0.518 62.559 63.200 -0.205 0.000 0.876 25 S HN 0.258 nan 8.310 nan 0.000 0.448 26 F N 1.546 121.429 119.950 -0.110 0.000 2.206 26 F HA 0.170 4.697 4.527 -0.000 0.000 0.298 26 F C 2.638 178.324 175.800 -0.189 0.000 1.090 26 F CA 0.917 58.856 58.000 -0.102 0.000 1.323 26 F CB -1.044 37.968 39.000 0.019 0.000 1.028 26 F HN 0.345 nan 8.300 nan 0.000 0.492 27 G N 0.224 108.890 108.800 -0.224 0.000 2.402 27 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.216 27 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.216 27 G C 1.771 176.541 174.900 -0.216 0.000 1.162 27 G CA 0.916 45.817 45.100 -0.332 0.000 0.777 27 G HN 0.325 nan 8.290 nan 0.000 0.539 28 I N 0.824 121.275 120.570 -0.198 0.000 2.179 28 I HA -0.195 3.975 4.170 -0.000 0.000 0.242 28 I C 2.636 178.656 176.117 -0.162 0.000 1.088 28 I CA 0.825 62.030 61.300 -0.158 0.000 1.357 28 I CB -0.254 37.678 38.000 -0.113 0.000 1.051 28 I HN 0.101 nan 8.210 nan 0.000 0.409 29 N N 0.237 118.867 118.700 -0.117 0.000 2.104 29 N HA -0.211 4.529 4.740 -0.000 0.000 0.190 29 N C 2.059 177.548 175.510 -0.034 0.000 1.024 29 N CA 1.865 54.904 53.050 -0.018 0.000 0.853 29 N CB -0.209 38.273 38.487 -0.008 0.000 1.008 29 N HN 0.274 nan 8.380 nan 0.000 0.424 30 S N 0.916 116.570 115.700 -0.076 0.000 2.356 30 S HA -0.036 4.434 4.470 -0.000 0.000 0.223 30 S C 2.124 176.630 174.600 -0.156 0.000 1.032 30 S CA 0.708 58.853 58.200 -0.091 0.000 1.005 30 S CB -0.183 62.981 63.200 -0.060 0.000 0.867 30 S HN 0.221 nan 8.310 nan 0.000 0.449 31 I N 1.519 121.929 120.570 -0.266 0.000 2.179 31 I HA -0.194 3.976 4.170 -0.000 0.000 0.242 31 I C 2.277 178.253 176.117 -0.236 0.000 1.088 31 I CA 1.187 62.234 61.300 -0.421 0.000 1.357 31 I CB -0.434 37.175 38.000 -0.651 0.000 1.051 31 I HN 0.312 nan 8.210 nan 0.000 0.409 32 L N -0.524 120.607 121.223 -0.152 0.000 2.042 32 L HA -0.270 4.070 4.340 -0.000 0.000 0.210 32 L C 2.710 179.599 176.870 0.032 0.000 1.076 32 L CA 1.749 56.587 54.840 -0.003 0.000 0.749 32 L CB -0.891 41.204 42.059 0.061 0.000 0.893 32 L HN 0.307 nan 8.230 nan 0.000 0.432 33 Y N 0.580 120.653 120.300 -0.378 0.000 2.133 33 Y HA -0.238 4.312 4.550 -0.000 0.000 0.287 33 Y C 2.856 178.564 175.900 -0.320 0.000 1.134 33 Y CA 1.400 59.062 58.100 -0.731 0.000 1.133 33 Y CB -0.025 37.715 38.460 -1.200 0.000 0.987 33 Y HN 0.102 nan 8.280 nan 0.000 0.502 34 Q N 0.259 119.845 119.800 -0.355 0.000 2.170 34 Q HA -0.120 4.220 4.340 -0.000 0.000 0.203 34 Q C 1.462 177.337 176.000 -0.209 0.000 0.976 34 Q CA 1.168 56.786 55.803 -0.307 0.000 0.858 34 Q CB -0.113 28.551 28.738 -0.124 0.000 0.907 34 Q HN 0.454 nan 8.270 nan 0.000 0.433 35 R N -0.627 119.794 120.500 -0.132 0.000 2.427 35 R HA 0.195 4.535 4.340 -0.000 0.000 0.262 35 R C 0.830 177.112 176.300 -0.030 0.000 0.943 35 R CA 0.321 56.404 56.100 -0.028 0.000 1.081 35 R CB -0.311 30.029 30.300 0.066 0.000 1.166 35 R HN 0.288 nan 8.270 nan 0.000 0.534 36 G N 2.053 110.796 108.800 -0.096 0.000 2.283 36 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.280 36 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.280 36 G C 0.860 175.792 174.900 0.054 0.000 1.029 36 G CA 0.336 45.412 45.100 -0.040 0.000 0.840 36 G HN 0.253 nan 8.290 nan 0.000 0.505 37 I N -1.642 118.999 120.570 0.119 0.000 2.315 37 I HA 0.043 4.213 4.170 -0.000 0.000 0.248 37 I C 1.110 177.266 176.117 0.066 0.000 1.117 37 I CA 0.993 62.377 61.300 0.140 0.000 1.404 37 I CB -0.868 37.280 38.000 0.246 0.000 1.071 37 I HN 0.296 nan 8.210 nan 0.000 0.419 38 Y N 0.108 120.523 120.300 0.191 0.000 2.499 38 Y HA 0.453 5.003 4.550 -0.000 0.000 0.347 38 Y C -2.155 173.913 175.900 0.280 0.000 0.987 38 Y CA -2.822 55.394 58.100 0.194 0.000 1.044 38 Y CB 1.079 39.613 38.460 0.123 0.000 1.245 38 Y HN -0.154 nan 8.280 nan 0.000 0.461 39 P HA 0.026 nan 4.420 nan 0.000 0.269 39 P C 0.561 178.105 177.300 0.408 0.000 1.209 39 P CA 0.157 63.407 63.100 0.249 0.000 0.776 39 P CB 0.891 32.680 31.700 0.149 0.000 0.876 40 S N 1.861 117.764 115.700 0.339 0.000 2.387 40 S HA -0.240 4.230 4.470 -0.000 0.000 0.230 40 S C 1.435 176.277 174.600 0.403 0.000 1.035 40 S CA 1.349 59.830 58.200 0.468 0.000 1.014 40 S CB -0.960 62.439 63.200 0.332 0.000 0.836 40 S HN 0.655 nan 8.310 nan 0.000 0.466 41 E N 2.060 122.405 120.200 0.242 0.000 2.472 41 E HA -0.120 4.230 4.350 -0.000 0.000 0.200 41 E C 1.444 178.115 176.600 0.118 0.000 1.046 41 E CA 1.338 57.831 56.400 0.154 0.000 0.871 41 E CB -1.017 28.741 29.700 0.096 0.000 0.806 41 E HN 0.811 nan 8.360 nan 0.000 0.533 42 T N -2.184 112.450 114.554 0.133 0.000 3.144 42 T HA 0.246 4.596 4.350 -0.000 0.000 0.249 42 T C 0.080 174.611 174.700 -0.281 0.000 1.089 42 T CA -0.509 61.549 62.100 -0.071 0.000 0.989 42 T CB -0.524 68.281 68.868 -0.106 0.000 0.992 42 T HN -0.015 nan 8.240 nan 0.000 0.540 43 F N 0.738 120.693 119.950 0.008 0.000 2.538 43 F HA 0.694 5.221 4.527 -0.000 0.000 0.325 43 F C 0.483 176.239 175.800 -0.074 0.000 1.066 43 F CA -0.942 57.025 58.000 -0.055 0.000 0.946 43 F CB 2.321 41.268 39.000 -0.087 0.000 1.199 43 F HN -0.093 nan 8.300 nan 0.000 0.473 44 T N 1.113 115.724 114.554 0.095 0.000 2.916 44 T HA 0.551 4.901 4.350 -0.000 0.000 0.292 44 T C -0.742 173.960 174.700 0.004 0.000 1.064 44 T CA -0.760 61.355 62.100 0.025 0.000 1.011 44 T CB 1.044 69.910 68.868 -0.003 0.000 1.152 44 T HN 0.557 nan 8.240 nan 0.000 0.510 45 R N 1.357 121.848 120.500 -0.015 0.000 2.349 45 R HA 0.654 4.994 4.340 -0.000 0.000 0.299 45 R C -0.482 175.813 176.300 -0.008 0.000 1.027 45 R CA -0.618 55.466 56.100 -0.026 0.000 0.958 45 R CB 1.249 31.527 30.300 -0.037 0.000 1.047 45 R HN 0.517 nan 8.270 nan 0.000 0.468 46 V N -0.761 119.155 119.914 0.005 0.000 3.130 46 V HA 0.443 4.563 4.120 -0.000 0.000 0.310 46 V C -1.151 174.931 176.094 -0.020 0.000 1.158 46 V CA -1.251 61.058 62.300 0.014 0.000 1.029 46 V CB 2.451 34.319 31.823 0.075 0.000 1.057 46 V HN 0.498 nan 8.190 nan 0.000 0.436 47 Q N 1.869 121.639 119.800 -0.051 0.000 2.314 47 Q HA 0.718 5.058 4.340 -0.000 0.000 0.259 47 Q C -0.851 175.021 176.000 -0.215 0.000 0.951 47 Q CA -0.249 55.490 55.803 -0.106 0.000 0.909 47 Q CB 1.742 30.431 28.738 -0.082 0.000 1.236 47 Q HN 0.826 nan 8.270 nan 0.000 0.444 48 K N 1.498 121.696 120.400 -0.338 0.000 2.557 48 K HA 0.294 4.614 4.320 -0.000 0.000 0.257 48 K C -1.379 174.896 176.600 -0.541 0.000 0.933 48 K CA -0.425 55.449 56.287 -0.689 0.000 0.820 48 K CB 0.675 32.360 32.500 -1.358 0.000 1.330 48 K HN 0.415 nan 8.250 nan 0.000 0.432 49 Y N 1.479 121.626 120.300 -0.255 0.000 4.324 49 Y HA -0.243 4.307 4.550 -0.000 0.000 0.224 49 Y C 1.033 176.854 175.900 -0.132 0.000 1.113 49 Y CA 1.501 59.487 58.100 -0.191 0.000 1.887 49 Y CB -2.106 36.225 38.460 -0.215 0.000 1.602 49 Y HN 1.083 nan 8.280 nan 0.000 0.654 50 G N -1.056 107.722 108.800 -0.037 0.000 2.143 50 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.248 50 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.248 50 G C -0.111 174.775 174.900 -0.024 0.000 0.991 50 G CA 0.258 45.341 45.100 -0.027 0.000 0.689 50 G HN 0.552 nan 8.290 nan 0.000 0.522 51 L N -0.736 120.464 121.223 -0.038 0.000 2.283 51 L HA 0.715 5.055 4.340 -0.000 0.000 0.259 51 L C 0.171 177.008 176.870 -0.055 0.000 1.027 51 L CA -1.114 53.708 54.840 -0.030 0.000 0.828 51 L CB 2.118 44.175 42.059 -0.003 0.000 1.380 51 L HN 0.012 nan 8.230 nan 0.000 0.425 52 T N 2.788 117.318 114.554 -0.041 0.000 2.738 52 T HA 0.579 4.929 4.350 -0.000 0.000 0.298 52 T C -0.263 174.408 174.700 -0.047 0.000 0.962 52 T CA -0.263 61.809 62.100 -0.046 0.000 0.972 52 T CB 0.141 68.985 68.868 -0.040 0.000 0.928 52 T HN 0.206 nan 8.240 nan 0.000 0.474 53 L N 3.410 124.610 121.223 -0.039 0.000 2.330 53 L HA 0.569 4.909 4.340 -0.000 0.000 0.271 53 L C -0.540 176.315 176.870 -0.023 0.000 1.013 53 L CA -1.395 53.437 54.840 -0.013 0.000 0.816 53 L CB 1.415 43.511 42.059 0.062 0.000 1.287 53 L HN 0.213 nan 8.230 nan 0.000 0.435 54 L N 3.323 124.483 121.223 -0.105 0.000 2.275 54 L HA 0.533 4.873 4.340 -0.000 0.000 0.288 54 L C -0.080 176.818 176.870 0.046 0.000 1.046 54 L CA -0.320 54.427 54.840 -0.155 0.000 0.805 54 L CB 1.376 43.063 42.059 -0.621 0.000 1.193 54 L HN 0.366 nan 8.230 nan 0.000 0.426 55 V N 0.144 120.147 119.914 0.147 0.000 2.876 55 V HA 0.585 4.704 4.120 -0.000 0.000 0.312 55 V C 0.170 176.309 176.094 0.076 0.000 1.085 55 V CA -0.764 61.607 62.300 0.118 0.000 0.945 55 V CB 1.653 33.445 31.823 -0.051 0.000 1.017 55 V HN 0.766 nan 8.190 nan 0.000 0.428 56 T N 2.005 116.467 114.554 -0.154 0.000 2.903 56 T HA 0.298 4.647 4.350 -0.000 0.000 0.314 56 T C 1.158 175.664 174.700 -0.325 0.000 1.078 56 T CA 0.891 62.667 62.100 -0.541 0.000 1.114 56 T CB 0.732 69.186 68.868 -0.690 0.000 0.987 56 T HN 1.407 nan 8.240 nan 0.000 0.548 57 T N 0.256 114.612 114.554 -0.329 0.000 3.040 57 T HA 0.225 4.575 4.350 -0.000 0.000 0.266 57 T C 0.269 174.861 174.700 -0.180 0.000 1.005 57 T CA -0.317 61.669 62.100 -0.191 0.000 0.906 57 T CB -0.082 68.710 68.868 -0.126 0.000 1.082 57 T HN 0.620 nan 8.240 nan 0.000 0.531 58 D N 1.358 121.606 120.400 -0.252 0.000 2.346 58 D HA 0.215 4.855 4.640 -0.000 0.000 0.260 58 D C 1.198 177.420 176.300 -0.131 0.000 1.252 58 D CA -0.467 53.429 54.000 -0.175 0.000 0.895 58 D CB 0.422 41.094 40.800 -0.212 0.000 1.097 58 D HN -0.134 nan 8.370 nan 0.000 0.489 59 L N 3.925 125.101 121.223 -0.077 0.000 1.997 59 L HA -0.218 4.122 4.340 -0.000 0.000 0.216 59 L C 2.172 179.019 176.870 -0.039 0.000 1.074 59 L CA 1.745 56.552 54.840 -0.055 0.000 0.763 59 L CB -0.652 41.385 42.059 -0.036 0.000 0.890 59 L HN 0.615 nan 8.230 nan 0.000 0.434 60 E N -1.071 119.117 120.200 -0.020 0.000 2.072 60 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 60 E C 2.225 178.840 176.600 0.025 0.000 0.985 60 E CA 0.940 57.345 56.400 0.008 0.000 0.801 60 E CB -0.383 29.327 29.700 0.017 0.000 0.750 60 E HN 0.320 nan 8.360 nan 0.000 0.452 61 L N 1.135 122.343 121.223 -0.025 0.000 2.093 61 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 61 L C 2.182 179.028 176.870 -0.039 0.000 1.085 61 L CA 1.170 55.981 54.840 -0.049 0.000 0.755 61 L CB -0.351 41.520 42.059 -0.313 0.000 0.904 61 L HN 0.024 nan 8.230 nan 0.000 0.435 62 I N -0.393 120.121 120.570 -0.093 0.000 2.163 62 I HA -0.355 3.815 4.170 -0.000 0.000 0.243 62 I C 2.583 178.674 176.117 -0.043 0.000 1.085 62 I CA 1.752 62.996 61.300 -0.093 0.000 1.347 62 I CB -0.410 37.528 38.000 -0.103 0.000 1.044 62 I HN 0.312 nan 8.210 nan 0.000 0.408 63 K N 0.335 120.727 120.400 -0.013 0.000 2.032 63 K HA -0.275 4.045 4.320 -0.000 0.000 0.209 63 K C 2.400 179.012 176.600 0.020 0.000 1.048 63 K CA 1.788 58.075 56.287 -0.001 0.000 0.927 63 K CB -0.360 32.146 32.500 0.010 0.000 0.712 63 K HN 0.180 nan 8.250 nan 0.000 0.441 64 Y N 1.563 121.829 120.300 -0.056 0.000 2.097 64 Y HA -0.241 4.309 4.550 -0.000 0.000 0.282 64 Y C 1.846 177.719 175.900 -0.046 0.000 1.152 64 Y CA 1.888 59.957 58.100 -0.052 0.000 1.136 64 Y CB -0.298 38.155 38.460 -0.012 0.000 0.975 64 Y HN 0.023 nan 8.280 nan 0.000 0.498 65 L N 0.341 121.593 121.223 0.047 0.000 2.083 65 L HA -0.267 4.073 4.340 -0.000 0.000 0.209 65 L C 2.522 179.334 176.870 -0.097 0.000 1.083 65 L CA 1.727 56.540 54.840 -0.045 0.000 0.752 65 L CB -0.791 41.247 42.059 -0.035 0.000 0.899 65 L HN 0.428 nan 8.230 nan 0.000 0.433 66 N N 0.319 118.968 118.700 -0.085 0.000 2.166 66 N HA -0.201 4.539 4.740 -0.000 0.000 0.186 66 N C 1.571 177.033 175.510 -0.081 0.000 1.019 66 N CA 1.199 54.202 53.050 -0.078 0.000 0.856 66 N CB 0.035 38.482 38.487 -0.066 0.000 0.993 66 N HN 0.363 nan 8.380 nan 0.000 0.426 67 N N 0.752 119.385 118.700 -0.113 0.000 2.188 67 N HA -0.093 4.647 4.740 -0.000 0.000 0.184 67 N C 1.881 177.351 175.510 -0.066 0.000 1.018 67 N CA 0.616 53.605 53.050 -0.102 0.000 0.858 67 N CB -0.378 38.024 38.487 -0.141 0.000 0.989 67 N HN 0.090 nan 8.380 nan 0.000 0.426 68 V N 0.820 120.644 119.914 -0.149 0.000 2.295 68 V HA -0.160 3.960 4.120 -0.000 0.000 0.246 68 V C 2.457 178.567 176.094 0.027 0.000 1.049 68 V CA 1.107 63.396 62.300 -0.019 0.000 1.024 68 V CB -0.444 31.292 31.823 -0.145 0.000 0.648 68 V HN 0.044 nan 8.190 nan 0.000 0.447 69 V N -0.291 119.615 119.914 -0.012 0.000 2.287 69 V HA -0.225 3.894 4.120 -0.000 0.000 0.248 69 V C 2.642 178.723 176.094 -0.021 0.000 1.053 69 V CA 1.931 64.238 62.300 0.012 0.000 1.027 69 V CB -0.594 31.229 31.823 0.000 0.000 0.646 69 V HN 0.551 nan 8.190 nan 0.000 0.447 70 E N -0.337 119.832 120.200 -0.051 0.000 2.085 70 E HA -0.273 4.077 4.350 -0.000 0.000 0.194 70 E C 2.202 178.700 176.600 -0.171 0.000 0.994 70 E CA 1.569 57.920 56.400 -0.083 0.000 0.801 70 E CB -0.281 29.376 29.700 -0.072 0.000 0.743 70 E HN 0.579 nan 8.360 nan 0.000 0.453 71 Q N 0.428 120.085 119.800 -0.239 0.000 2.079 71 Q HA -0.086 4.254 4.340 -0.000 0.000 0.200 71 Q C 2.073 177.661 176.000 -0.687 0.000 0.974 71 Q CA 0.688 56.116 55.803 -0.625 0.000 0.840 71 Q CB -0.377 27.881 28.738 -0.800 0.000 0.898 71 Q HN 0.149 nan 8.270 nan 0.000 0.430 72 L N 0.633 121.687 121.223 -0.281 0.000 2.042 72 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 72 L C 1.851 178.737 176.870 0.027 0.000 1.076 72 L CA 1.872 56.698 54.840 -0.024 0.000 0.749 72 L CB -0.499 41.623 42.059 0.105 0.000 0.893 72 L HN 0.168 nan 8.230 nan 0.000 0.432 73 K N -0.754 119.642 120.400 -0.008 0.000 2.097 73 K HA -0.183 4.137 4.320 -0.000 0.000 0.206 73 K C 1.721 178.353 176.600 0.053 0.000 1.049 73 K CA 1.517 57.827 56.287 0.039 0.000 0.933 73 K CB -0.230 32.279 32.500 0.015 0.000 0.717 73 K HN 0.342 nan 8.250 nan 0.000 0.442 74 D N -0.127 120.236 120.400 -0.060 0.000 2.097 74 D HA -0.161 4.479 4.640 -0.000 0.000 0.195 74 D C 1.753 178.151 176.300 0.162 0.000 0.989 74 D CA 0.916 54.899 54.000 -0.027 0.000 0.827 74 D CB -0.179 40.489 40.800 -0.221 0.000 0.966 74 D HN 0.260 nan 8.370 nan 0.000 0.456 75 W N 0.920 122.239 121.300 0.031 0.000 2.388 75 W HA 0.072 4.732 4.660 -0.000 0.000 0.294 75 W C 2.268 178.835 176.519 0.080 0.000 1.212 75 W CA 0.096 57.455 57.345 0.023 0.000 1.271 75 W CB -1.109 28.324 29.460 -0.046 0.000 1.126 75 W HN 0.045 nan 8.180 nan 0.000 0.535 76 L N -1.080 120.332 121.223 0.314 0.000 2.093 76 L HA -0.252 4.088 4.340 -0.000 0.000 0.208 76 L C 2.448 179.527 176.870 0.348 0.000 1.085 76 L CA 1.506 56.487 54.840 0.236 0.000 0.755 76 L CB -1.089 40.987 42.059 0.029 0.000 0.904 76 L HN -0.073 nan 8.230 nan 0.000 0.435 77 Y N 0.936 121.359 120.300 0.204 0.000 2.224 77 Y HA -0.230 4.320 4.550 -0.000 0.000 0.289 77 Y C 2.233 178.229 175.900 0.160 0.000 1.146 77 Y CA 1.518 59.729 58.100 0.185 0.000 1.182 77 Y CB 0.044 38.575 38.460 0.119 0.000 0.983 77 Y HN -0.010 nan 8.280 nan 0.000 0.524 78 K N 0.074 120.554 120.400 0.133 0.000 2.487 78 K HA 0.048 4.368 4.320 -0.000 0.000 0.192 78 K C 0.617 177.230 176.600 0.022 0.000 1.027 78 K CA 0.778 57.086 56.287 0.036 0.000 1.054 78 K CB 0.115 32.714 32.500 0.165 0.000 0.824 78 K HN 0.217 nan 8.250 nan 0.000 0.510 79 S N -0.166 115.587 115.700 0.088 0.000 3.561 79 S HA -0.150 4.319 4.470 -0.000 0.000 0.318 79 S C 0.751 175.395 174.600 0.072 0.000 1.181 79 S CA 0.840 59.098 58.200 0.096 0.000 0.916 79 S CB -1.703 61.497 63.200 0.001 0.000 0.966 79 S HN 0.341 nan 8.310 nan 0.000 0.550 80 S N -0.377 115.369 115.700 0.077 0.000 2.548 80 S HA 0.189 4.659 4.470 -0.000 0.000 0.215 80 S C 0.676 175.243 174.600 -0.055 0.000 0.976 80 S CA 0.173 58.361 58.200 -0.019 0.000 0.908 80 S CB 0.362 63.506 63.200 -0.092 0.000 0.781 80 S HN 0.490 nan 8.310 nan 0.000 0.519 81 V N 2.733 122.680 119.914 0.055 0.000 2.383 81 V HA 0.234 4.354 4.120 -0.000 0.000 0.275 81 V C 0.670 176.820 176.094 0.093 0.000 1.036 81 V CA -0.329 62.010 62.300 0.065 0.000 0.889 81 V CB 1.290 33.214 31.823 0.167 0.000 0.985 81 V HN 0.307 nan 8.190 nan 0.000 0.459 82 Q N 3.521 123.368 119.800 0.078 0.000 2.165 82 Q HA 0.144 4.484 4.340 -0.000 0.000 0.197 82 Q C 0.353 176.416 176.000 0.105 0.000 0.952 82 Q CA 0.762 56.614 55.803 0.083 0.000 0.848 82 Q CB 0.401 29.176 28.738 0.061 0.000 0.931 82 Q HN 0.857 nan 8.270 nan 0.000 0.470 83 K N -0.657 119.828 120.400 0.141 0.000 2.607 83 K HA 0.537 4.857 4.320 -0.000 0.000 0.287 83 K C -1.887 174.845 176.600 0.221 0.000 0.996 83 K CA -0.788 55.594 56.287 0.158 0.000 0.876 83 K CB 1.257 33.775 32.500 0.030 0.000 1.496 83 K HN 0.013 nan 8.250 nan 0.000 0.415 84 L N 1.547 122.902 121.223 0.220 0.000 2.385 84 L HA 0.671 5.011 4.340 -0.000 0.000 0.273 84 L C -1.722 175.377 176.870 0.381 0.000 0.990 84 L CA -0.804 54.140 54.840 0.173 0.000 0.821 84 L CB 2.082 43.944 42.059 -0.328 0.000 1.279 84 L HN 0.577 nan 8.230 nan 0.000 0.412 85 V N 5.031 125.179 119.914 0.390 0.000 2.638 85 V HA 0.452 4.572 4.120 -0.000 0.000 0.306 85 V C -0.552 175.792 176.094 0.416 0.000 1.052 85 V CA -0.684 61.867 62.300 0.419 0.000 0.885 85 V CB 2.072 34.118 31.823 0.372 0.000 0.999 85 V HN 0.479 nan 8.190 nan 0.000 0.424 86 V N 5.168 125.375 119.914 0.487 0.000 2.347 86 V HA 0.390 4.510 4.120 -0.000 0.000 0.280 86 V C -0.057 176.307 176.094 0.450 0.000 1.021 86 V CA -0.570 62.003 62.300 0.454 0.000 0.847 86 V CB 1.591 33.657 31.823 0.404 0.000 0.990 86 V HN 0.619 nan 8.190 nan 0.000 0.444 87 V N 6.360 126.493 119.914 0.366 0.000 2.383 87 V HA 0.419 4.539 4.120 -0.000 0.000 0.275 87 V C 0.016 176.290 176.094 0.300 0.000 1.036 87 V CA -0.416 62.061 62.300 0.296 0.000 0.889 87 V CB 1.424 33.368 31.823 0.202 0.000 0.985 87 V HN 0.565 nan 8.190 nan 0.000 0.459 88 I N 5.061 125.811 120.570 0.300 0.000 2.339 88 I HA 0.534 4.704 4.170 -0.000 0.000 0.290 88 I C 0.276 176.506 176.117 0.189 0.000 0.994 88 I CA 0.143 61.604 61.300 0.268 0.000 1.191 88 I CB 1.522 39.713 38.000 0.319 0.000 1.343 88 I HN 0.784 nan 8.210 nan 0.000 0.458 89 S N 5.048 120.836 115.700 0.147 0.000 2.549 89 S HA 0.432 4.902 4.470 -0.000 0.000 0.280 89 S C -0.522 174.125 174.600 0.078 0.000 1.109 89 S CA -0.954 57.308 58.200 0.103 0.000 0.905 89 S CB 2.291 65.539 63.200 0.079 0.000 1.081 89 S HN 0.573 nan 8.310 nan 0.000 0.477 90 N N 1.167 119.905 118.700 0.064 0.000 2.411 90 N HA 0.037 4.777 4.740 -0.000 0.000 0.261 90 N C 0.788 176.317 175.510 0.031 0.000 1.248 90 N CA 0.031 53.109 53.050 0.047 0.000 0.885 90 N CB 0.262 38.774 38.487 0.041 0.000 1.062 90 N HN 0.806 nan 8.380 nan 0.000 0.471 91 I N 2.709 123.292 120.570 0.022 0.000 2.394 91 I HA -0.155 4.015 4.170 -0.000 0.000 0.251 91 I C 1.977 178.094 176.117 -0.001 0.000 1.136 91 I CA 1.053 62.357 61.300 0.005 0.000 1.425 91 I CB 0.145 38.143 38.000 -0.005 0.000 1.079 91 I HN 0.666 nan 8.210 nan 0.000 0.425 92 E N -0.422 119.780 120.200 0.004 0.000 2.340 92 E HA -0.102 4.248 4.350 -0.000 0.000 0.194 92 E C 1.922 178.526 176.600 0.006 0.000 0.996 92 E CA 1.100 57.501 56.400 0.002 0.000 0.869 92 E CB 0.320 30.022 29.700 0.003 0.000 0.835 92 E HN 0.511 nan 8.360 nan 0.000 0.493 93 S N -2.146 113.561 115.700 0.012 0.000 2.524 93 S HA 0.242 4.712 4.470 -0.000 0.000 0.222 93 S C 1.512 176.122 174.600 0.017 0.000 1.040 93 S CA 0.594 58.803 58.200 0.015 0.000 0.915 93 S CB 1.013 64.225 63.200 0.020 0.000 0.831 93 S HN 0.264 nan 8.310 nan 0.000 0.492 94 G N 1.502 110.314 108.800 0.019 0.000 2.179 94 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.260 94 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.260 94 G C -0.175 174.747 174.900 0.036 0.000 0.977 94 G CA 0.299 45.413 45.100 0.022 0.000 0.641 94 G HN 0.755 nan 8.290 nan 0.000 0.533 95 E N 0.585 120.809 120.200 0.041 0.000 2.417 95 E HA 0.331 4.681 4.350 -0.000 0.000 0.261 95 E C 0.537 177.176 176.600 0.066 0.000 1.000 95 E CA -0.362 56.069 56.400 0.051 0.000 0.919 95 E CB 0.539 30.267 29.700 0.047 0.000 0.955 95 E HN 0.144 nan 8.360 nan 0.000 0.455 96 V N 7.345 127.304 119.914 0.076 0.000 2.470 96 V HA -0.009 4.110 4.120 -0.000 0.000 0.276 96 V C 1.107 177.259 176.094 0.096 0.000 1.040 96 V CA 0.260 62.616 62.300 0.094 0.000 1.008 96 V CB 0.834 32.720 31.823 0.104 0.000 0.990 96 V HN 0.758 nan 8.190 nan 0.000 0.477 97 L N 3.587 124.878 121.223 0.113 0.000 2.500 97 L HA 0.401 4.741 4.340 -0.000 0.000 0.219 97 L C 0.645 177.598 176.870 0.137 0.000 1.057 97 L CA 0.515 55.425 54.840 0.118 0.000 0.854 97 L CB 0.303 42.435 42.059 0.121 0.000 1.078 97 L HN 0.613 nan 8.230 nan 0.000 0.480 98 E N -0.064 120.232 120.200 0.160 0.000 2.366 98 E HA 0.488 4.838 4.350 -0.000 0.000 0.278 98 E C -1.036 175.664 176.600 0.166 0.000 0.923 98 E CA -0.700 55.785 56.400 0.142 0.000 0.761 98 E CB 2.532 32.356 29.700 0.206 0.000 1.231 98 E HN -0.001 nan 8.360 nan 0.000 0.443 99 R N 1.799 122.340 120.500 0.068 0.000 2.468 99 R HA 0.252 4.592 4.340 -0.000 0.000 0.302 99 R C -1.463 174.852 176.300 0.026 0.000 1.041 99 R CA -0.616 55.563 56.100 0.132 0.000 0.899 99 R CB 1.058 31.422 30.300 0.108 0.000 1.167 99 R HN 0.425 nan 8.270 nan 0.000 0.483 100 W N 3.373 124.739 121.300 0.109 0.000 2.416 100 W HA 0.223 4.883 4.660 -0.000 0.000 0.318 100 W C 0.426 176.890 176.519 -0.091 0.000 1.150 100 W CA -0.161 57.191 57.345 0.012 0.000 1.392 100 W CB 0.771 30.340 29.460 0.182 0.000 1.311 100 W HN 0.329 nan 8.180 nan 0.000 0.436 101 Q N 3.271 122.984 119.800 -0.145 0.000 2.325 101 Q HA 0.445 4.785 4.340 -0.000 0.000 0.262 101 Q C -1.470 174.355 176.000 -0.292 0.000 0.968 101 Q CA -0.656 55.086 55.803 -0.101 0.000 0.877 101 Q CB 0.733 29.439 28.738 -0.054 0.000 1.253 101 Q HN 0.357 nan 8.270 nan 0.000 0.448 102 F N 3.205 123.319 119.950 0.273 0.000 2.359 102 F HA 0.310 4.837 4.527 -0.000 0.000 0.369 102 F C -0.202 175.744 175.800 0.242 0.000 1.084 102 F CA -0.890 57.320 58.000 0.350 0.000 1.096 102 F CB 1.087 40.488 39.000 0.668 0.000 1.335 102 F HN 0.378 nan 8.300 nan 0.000 0.457 103 D N 4.588 125.136 120.400 0.247 0.000 2.312 103 D HA 0.325 4.965 4.640 -0.000 0.000 0.252 103 D C 0.062 176.466 176.300 0.174 0.000 1.150 103 D CA 0.271 54.363 54.000 0.153 0.000 0.870 103 D CB 1.986 42.821 40.800 0.059 0.000 1.153 103 D HN 0.352 nan 8.370 nan 0.000 0.457 104 I N 2.103 122.776 120.570 0.172 0.000 2.378 104 I HA 0.171 4.341 4.170 -0.000 0.000 0.291 104 I C 0.369 176.556 176.117 0.116 0.000 0.992 104 I CA -0.582 60.818 61.300 0.167 0.000 1.154 104 I CB 1.460 39.603 38.000 0.238 0.000 1.315 104 I HN 0.069 nan 8.210 nan 0.000 0.448 105 E N 4.683 124.934 120.200 0.085 0.000 2.183 105 E HA 0.574 4.924 4.350 -0.000 0.000 0.271 105 E C -1.156 175.482 176.600 0.063 0.000 0.919 105 E CA -0.695 55.735 56.400 0.051 0.000 0.781 105 E CB 2.097 31.801 29.700 0.008 0.000 1.140 105 E HN 0.488 nan 8.360 nan 0.000 0.402 106 S N 1.505 117.220 115.700 0.024 0.000 2.526 106 S HA 0.218 4.688 4.470 -0.000 0.000 0.293 106 S C -1.026 173.500 174.600 -0.123 0.000 1.092 106 S CA -0.939 57.215 58.200 -0.076 0.000 0.980 106 S CB 1.518 64.719 63.200 0.002 0.000 1.048 106 S HN 0.520 nan 8.310 nan 0.000 0.483 107 D N 1.281 121.558 120.400 -0.205 0.000 2.380 107 D HA 0.238 4.878 4.640 -0.000 0.000 0.230 107 D C 0.468 176.680 176.300 -0.146 0.000 1.154 107 D CA -0.283 53.632 54.000 -0.143 0.000 0.859 107 D CB 0.686 41.405 40.800 -0.135 0.000 1.045 107 D HN 0.360 nan 8.370 nan 0.000 0.495 108 K N 1.106 121.445 120.400 -0.101 0.000 2.439 108 K HA -0.059 4.261 4.320 -0.000 0.000 0.197 108 K C 1.748 178.293 176.600 -0.091 0.000 1.041 108 K CA 1.085 57.315 56.287 -0.096 0.000 0.970 108 K CB 0.200 32.661 32.500 -0.066 0.000 0.773 108 K HN 0.502 nan 8.250 nan 0.000 0.479 109 T N -1.929 112.578 114.554 -0.077 0.000 3.088 109 T HA 0.156 4.505 4.350 -0.000 0.000 0.259 109 T C 0.718 175.381 174.700 -0.062 0.000 1.122 109 T CA -0.086 61.979 62.100 -0.059 0.000 1.095 109 T CB 0.088 68.931 68.868 -0.043 0.000 0.930 109 T HN 0.045 nan 8.240 nan 0.000 0.508 110 A N 1.528 124.296 122.820 -0.087 0.000 2.276 110 A HA 0.696 5.016 4.320 -0.000 0.000 0.300 110 A C 0.114 177.638 177.584 -0.101 0.000 1.235 110 A CA -0.649 51.343 52.037 -0.074 0.000 0.867 110 A CB 0.535 19.486 19.000 -0.082 0.000 1.137 110 A HN 0.257 nan 8.150 nan 0.000 0.527 116 P HA 0.584 nan 4.420 nan 0.000 0.276 116 P C -0.125 177.191 177.300 0.026 0.000 1.230 116 P CA -0.190 62.929 63.100 0.032 0.000 0.776 116 P CB 0.492 32.211 31.700 0.032 0.000 0.888 117 R N 1.203 121.720 120.500 0.028 0.000 2.582 117 R HA 0.166 4.506 4.340 -0.000 0.000 0.271 117 R C 0.334 176.648 176.300 0.023 0.000 1.078 117 R CA 0.045 56.158 56.100 0.021 0.000 1.127 117 R CB 0.277 30.589 30.300 0.019 0.000 1.038 117 R HN 0.461 nan 8.270 nan 0.000 0.500 118 E N 2.602 122.812 120.200 0.018 0.000 1.936 118 E HA 0.110 4.460 4.350 -0.000 0.000 0.267 118 E C -0.684 175.926 176.600 0.018 0.000 1.076 118 E CA -0.069 56.342 56.400 0.017 0.000 0.870 118 E CB 0.583 30.291 29.700 0.013 0.000 1.093 118 E HN 0.205 nan 8.360 nan 0.000 0.411 119 K N 1.851 122.265 120.400 0.023 0.000 2.589 119 K HA 0.134 4.454 4.320 -0.000 0.000 0.253 119 K C -0.691 175.925 176.600 0.027 0.000 0.974 119 K CA -0.503 55.798 56.287 0.025 0.000 0.835 119 K CB 1.324 33.842 32.500 0.030 0.000 1.272 119 K HN 0.423 nan 8.250 nan 0.000 0.444 120 S N 2.714 118.427 115.700 0.021 0.000 2.579 120 S HA 0.043 4.513 4.470 -0.000 0.000 0.275 120 S C 1.018 175.632 174.600 0.023 0.000 1.345 120 S CA -0.402 57.811 58.200 0.020 0.000 1.031 120 S CB 1.366 64.575 63.200 0.014 0.000 0.892 120 S HN 0.665 nan 8.310 nan 0.000 0.529 121 Q N 1.602 121.416 119.800 0.024 0.000 2.124 121 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 121 Q C 2.076 178.088 176.000 0.020 0.000 0.977 121 Q CA 1.765 57.584 55.803 0.028 0.000 0.850 121 Q CB -0.490 28.264 28.738 0.027 0.000 0.901 121 Q HN 0.933 nan 8.270 nan 0.000 0.429 122 K N 0.542 120.950 120.400 0.013 0.000 2.032 122 K HA -0.153 4.167 4.320 -0.000 0.000 0.209 122 K C 2.043 178.644 176.600 0.001 0.000 1.048 122 K CA 1.394 57.685 56.287 0.007 0.000 0.927 122 K CB -0.120 32.383 32.500 0.005 0.000 0.712 122 K HN 0.118 nan 8.250 nan 0.000 0.441 123 A N 1.314 124.136 122.820 0.004 0.000 1.908 123 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 123 A C 2.125 179.704 177.584 -0.009 0.000 1.181 123 A CA 1.678 53.715 52.037 0.001 0.000 0.627 123 A CB -0.584 18.422 19.000 0.009 0.000 0.818 123 A HN 0.390 nan 8.150 nan 0.000 0.445 124 I N -0.918 119.650 120.570 -0.003 0.000 2.202 124 I HA -0.304 3.866 4.170 -0.000 0.000 0.242 124 I C 2.797 178.840 176.117 -0.122 0.000 1.091 124 I CA 1.591 62.878 61.300 -0.022 0.000 1.368 124 I CB -0.479 37.533 38.000 0.021 0.000 1.058 124 I HN 0.402 nan 8.210 nan 0.000 0.410 125 Q N 0.487 120.243 119.800 -0.073 0.000 2.135 125 Q HA -0.250 4.090 4.340 -0.000 0.000 0.204 125 Q C 1.782 177.713 176.000 -0.115 0.000 0.981 125 Q CA 1.745 57.509 55.803 -0.065 0.000 0.856 125 Q CB -0.069 28.705 28.738 0.060 0.000 0.902 125 Q HN 0.454 nan 8.270 nan 0.000 0.425 126 D N 0.226 120.583 120.400 -0.072 0.000 2.117 126 D HA -0.142 4.498 4.640 -0.000 0.000 0.197 126 D C 1.549 177.791 176.300 -0.096 0.000 0.987 126 D CA 1.074 55.038 54.000 -0.060 0.000 0.829 126 D CB -0.009 40.774 40.800 -0.029 0.000 0.961 126 D HN 0.335 nan 8.370 nan 0.000 0.460 127 E N 0.083 120.214 120.200 -0.115 0.000 2.072 127 E HA -0.077 4.273 4.350 -0.000 0.000 0.191 127 E C 2.356 178.803 176.600 -0.255 0.000 0.985 127 E CA 0.395 56.730 56.400 -0.107 0.000 0.801 127 E CB 0.005 29.695 29.700 -0.017 0.000 0.750 127 E HN 0.293 nan 8.360 nan 0.000 0.452 128 I N 1.032 121.284 120.570 -0.530 0.000 2.226 128 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 128 I C 2.745 178.542 176.117 -0.534 0.000 1.100 128 I CA 1.045 61.826 61.300 -0.864 0.000 1.374 128 I CB -0.243 36.953 38.000 -1.341 0.000 1.057 128 I HN 0.038 nan 8.210 nan 0.000 0.413 129 R N 0.862 121.141 120.500 -0.368 0.000 2.096 129 R HA -0.193 4.147 4.340 -0.000 0.000 0.240 129 R C 2.364 178.619 176.300 -0.075 0.000 1.139 129 R CA 2.186 58.192 56.100 -0.156 0.000 0.952 129 R CB -0.170 30.095 30.300 -0.058 0.000 0.854 129 R HN 0.231 nan 8.270 nan 0.000 0.436 130 S N -0.140 115.521 115.700 -0.065 0.000 2.368 130 S HA -0.096 4.374 4.470 -0.000 0.000 0.225 130 S C 1.936 176.559 174.600 0.039 0.000 1.030 130 S CA 1.313 59.511 58.200 -0.002 0.000 0.999 130 S CB -0.095 63.107 63.200 0.004 0.000 0.844 130 S HN 0.182 nan 8.310 nan 0.000 0.459 131 V N 2.420 122.351 119.914 0.028 0.000 2.295 131 V HA -0.141 3.979 4.120 -0.000 0.000 0.246 131 V C 2.218 178.437 176.094 0.208 0.000 1.049 131 V CA 1.244 63.630 62.300 0.144 0.000 1.024 131 V CB -0.633 31.284 31.823 0.157 0.000 0.648 131 V HN 0.425 nan 8.190 nan 0.000 0.447 132 I N -0.007 120.646 120.570 0.139 0.000 2.226 132 I HA -0.209 3.960 4.170 -0.000 0.000 0.245 132 I C 2.690 178.879 176.117 0.120 0.000 1.100 132 I CA 1.697 63.082 61.300 0.141 0.000 1.374 132 I CB -1.076 36.967 38.000 0.071 0.000 1.057 132 I HN 0.320 nan 8.210 nan 0.000 0.413 133 R N 0.382 120.935 120.500 0.089 0.000 2.091 133 R HA -0.189 4.151 4.340 -0.000 0.000 0.238 133 R C 2.220 178.594 176.300 0.124 0.000 1.136 133 R CA 1.268 57.420 56.100 0.087 0.000 0.959 133 R CB -0.236 30.103 30.300 0.064 0.000 0.856 133 R HN 0.522 nan 8.270 nan 0.000 0.437 134 Q N 0.110 120.000 119.800 0.149 0.000 2.224 134 Q HA -0.079 4.261 4.340 -0.000 0.000 0.203 134 Q C 2.070 178.223 176.000 0.256 0.000 0.970 134 Q CA 0.889 56.804 55.803 0.187 0.000 0.865 134 Q CB 0.048 28.890 28.738 0.174 0.000 0.922 134 Q HN 0.411 nan 8.270 nan 0.000 0.445 135 I N 0.058 120.792 120.570 0.274 0.000 2.179 135 I HA -0.270 3.900 4.170 -0.000 0.000 0.242 135 I C 2.122 178.391 176.117 0.254 0.000 1.088 135 I CA 1.214 62.715 61.300 0.334 0.000 1.357 135 I CB -0.242 37.891 38.000 0.220 0.000 1.051 135 I HN 0.165 nan 8.210 nan 0.000 0.409 136 T N 0.591 115.241 114.554 0.160 0.000 2.777 136 T HA -0.095 4.255 4.350 -0.000 0.000 0.266 136 T C 2.026 176.811 174.700 0.143 0.000 1.040 136 T CA 1.323 63.497 62.100 0.123 0.000 1.141 136 T CB -0.249 68.672 68.868 0.088 0.000 0.868 136 T HN 0.454 nan 8.240 nan 0.000 0.444 137 A N 1.296 124.214 122.820 0.163 0.000 1.902 137 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 137 A C 2.541 180.280 177.584 0.259 0.000 1.181 137 A CA 2.084 54.229 52.037 0.179 0.000 0.623 137 A CB -1.290 17.830 19.000 0.199 0.000 0.818 137 A HN 0.457 nan 8.150 nan 0.000 0.443 138 T N -0.078 114.655 114.554 0.299 0.000 2.720 138 T HA -0.150 4.200 4.350 -0.000 0.000 0.268 138 T C 1.843 176.696 174.700 0.256 0.000 1.037 138 T CA 1.628 63.916 62.100 0.312 0.000 1.144 138 T CB -0.523 68.512 68.868 0.280 0.000 0.864 138 T HN 0.173 nan 8.240 nan 0.000 0.444 139 V N 1.391 121.460 119.914 0.258 0.000 2.453 139 V HA -0.220 3.899 4.120 -0.000 0.000 0.252 139 V C 2.727 178.844 176.094 0.037 0.000 1.068 139 V CA 1.980 64.382 62.300 0.171 0.000 1.070 139 V CB -1.139 30.782 31.823 0.163 0.000 0.664 139 V HN 0.518 nan 8.190 nan 0.000 0.461 140 T N -0.567 113.977 114.554 -0.017 0.000 2.881 140 T HA -0.114 4.236 4.350 -0.000 0.000 0.270 140 T C 1.300 175.793 174.700 -0.345 0.000 1.068 140 T CA 1.508 63.483 62.100 -0.208 0.000 1.131 140 T CB -0.305 68.387 68.868 -0.293 0.000 0.871 140 T HN 0.527 nan 8.240 nan 0.000 0.479 141 F N 0.053 119.974 119.950 -0.048 0.000 2.721 141 F HA 0.398 4.925 4.527 -0.000 0.000 0.301 141 F C 0.748 176.437 175.800 -0.184 0.000 1.096 141 F CA -0.352 57.597 58.000 -0.085 0.000 1.308 141 F CB 0.164 39.122 39.000 -0.071 0.000 1.086 141 F HN -0.003 nan 8.300 nan 0.000 0.587 142 L N 0.971 122.139 121.223 -0.092 0.000 2.439 142 L HA 0.279 4.619 4.340 -0.000 0.000 0.261 142 L C -1.870 174.917 176.870 -0.139 0.000 1.153 142 L CA -2.069 52.593 54.840 -0.297 0.000 0.808 142 L CB -0.029 41.873 42.059 -0.261 0.000 1.126 142 L HN -0.223 nan 8.230 nan 0.000 0.460 143 P HA -0.021 nan 4.420 nan 0.000 0.267 143 P C -0.532 176.767 177.300 -0.002 0.000 1.201 143 P CA -0.474 62.625 63.100 -0.001 0.000 0.775 143 P CB 0.343 32.082 31.700 0.065 0.000 0.854 144 L N 3.101 124.327 121.223 0.004 0.000 2.499 144 L HA 0.111 4.451 4.340 -0.000 0.000 0.273 144 L C -0.450 176.429 176.870 0.016 0.000 1.195 144 L CA -0.048 54.793 54.840 0.001 0.000 0.882 144 L CB -0.386 41.672 42.059 -0.002 0.000 1.133 144 L HN 0.198 nan 8.230 nan 0.000 0.483 145 L N 5.353 126.585 121.223 0.015 0.000 2.262 145 L HA 0.367 4.707 4.340 -0.000 0.000 0.288 145 L C 0.314 177.193 176.870 0.015 0.000 1.035 145 L CA 0.600 55.456 54.840 0.027 0.000 0.820 145 L CB 0.707 42.790 42.059 0.040 0.000 1.204 145 L HN 0.792 nan 8.230 nan 0.000 0.424 146 E N 4.246 124.457 120.200 0.019 0.000 2.734 146 E HA 0.203 4.553 4.350 -0.000 0.000 0.211 146 E C -0.807 175.802 176.600 0.015 0.000 0.991 146 E CA -0.068 56.339 56.400 0.012 0.000 1.065 146 E CB 0.969 30.675 29.700 0.010 0.000 1.047 146 E HN 0.497 nan 8.360 nan 0.000 0.470 147 V N -2.232 117.695 119.914 0.022 0.000 2.823 147 V HA 0.552 4.672 4.120 -0.000 0.000 0.312 147 V C 0.101 176.209 176.094 0.023 0.000 1.072 147 V CA -1.039 61.274 62.300 0.022 0.000 0.937 147 V CB 2.023 33.863 31.823 0.028 0.000 1.013 147 V HN -0.102 nan 8.190 nan 0.000 0.430 148 S N 1.985 117.694 115.700 0.016 0.000 2.531 148 S HA 0.486 4.956 4.470 -0.000 0.000 0.279 148 S C -0.100 174.515 174.600 0.024 0.000 1.305 148 S CA -0.233 57.975 58.200 0.013 0.000 1.058 148 S CB 0.289 63.488 63.200 -0.001 0.000 0.899 148 S HN 0.954 nan 8.310 nan 0.000 0.493 149 C N 2.489 121.811 119.300 0.036 0.000 2.719 149 C HA 0.880 5.340 4.460 -0.000 0.000 0.327 149 C C 0.696 175.725 174.990 0.066 0.000 1.238 149 C CA -0.833 58.221 59.018 0.060 0.000 1.727 149 C CB 1.578 29.375 27.740 0.094 0.000 2.256 149 C HN 0.962 nan 8.230 nan 0.000 0.489 150 S N 0.333 116.084 115.700 0.085 0.000 2.715 150 S HA 0.926 5.396 4.470 -0.000 0.000 0.307 150 S C -0.924 173.801 174.600 0.207 0.000 1.119 150 S CA -0.529 57.730 58.200 0.098 0.000 0.937 150 S CB 1.528 64.731 63.200 0.004 0.000 1.150 150 S HN 0.974 nan 8.310 nan 0.000 0.521 151 F N -0.774 119.202 119.950 0.043 0.000 2.593 151 F HA 0.838 5.365 4.527 -0.000 0.000 0.320 151 F C -1.417 174.418 175.800 0.059 0.000 1.060 151 F CA -0.801 57.247 58.000 0.080 0.000 0.940 151 F CB 1.741 40.810 39.000 0.116 0.000 1.268 151 F HN 0.486 nan 8.300 nan 0.000 0.475 152 D N 3.133 123.531 120.400 -0.003 0.000 2.896 152 D HA 0.312 4.952 4.640 -0.000 0.000 0.241 152 D C -1.779 174.630 176.300 0.181 0.000 1.188 152 D CA -0.281 53.651 54.000 -0.113 0.000 0.879 152 D CB 2.964 43.740 40.800 -0.041 0.000 1.553 152 D HN 0.611 nan 8.370 nan 0.000 0.515 153 L N 3.590 124.927 121.223 0.190 0.000 2.276 153 L HA 0.414 4.754 4.340 -0.000 0.000 0.286 153 L C -1.422 175.578 176.870 0.215 0.000 1.024 153 L CA -0.339 54.694 54.840 0.321 0.000 0.826 153 L CB 0.638 42.978 42.059 0.469 0.000 1.211 153 L HN 0.272 nan 8.230 nan 0.000 0.422 154 L N 6.587 127.941 121.223 0.219 0.000 2.296 154 L HA 0.512 4.852 4.340 -0.000 0.000 0.286 154 L C -0.520 176.475 176.870 0.208 0.000 1.023 154 L CA -0.479 54.450 54.840 0.148 0.000 0.812 154 L CB 1.645 43.758 42.059 0.091 0.000 1.223 154 L HN 0.545 nan 8.230 nan 0.000 0.421 155 I N 3.387 124.063 120.570 0.177 0.000 2.354 155 I HA 0.238 4.408 4.170 -0.000 0.000 0.286 155 I C -0.874 175.278 176.117 0.058 0.000 1.007 155 I CA -0.523 60.905 61.300 0.214 0.000 1.167 155 I CB 0.981 39.194 38.000 0.356 0.000 1.320 155 I HN 0.382 nan 8.210 nan 0.000 0.458 156 Y N 4.913 125.226 120.300 0.022 0.000 2.404 156 Y HA 0.327 4.877 4.550 -0.000 0.000 0.344 156 Y C 1.090 176.926 175.900 -0.106 0.000 0.995 156 Y CA -0.498 57.584 58.100 -0.031 0.000 1.201 156 Y CB 0.912 39.376 38.460 0.007 0.000 1.151 156 Y HN 0.521 nan 8.280 nan 0.000 0.517 157 T N -1.063 113.428 114.554 -0.104 0.000 2.927 157 T HA 0.404 4.754 4.350 -0.000 0.000 0.286 157 T C -0.468 174.137 174.700 -0.159 0.000 1.040 157 T CA -1.265 60.687 62.100 -0.245 0.000 1.010 157 T CB 1.305 69.793 68.868 -0.633 0.000 1.177 157 T HN 0.262 nan 8.240 nan 0.000 0.546 158 D N 0.915 121.212 120.400 -0.173 0.000 2.472 158 D HA 0.133 4.773 4.640 -0.000 0.000 0.237 158 D C 1.170 177.401 176.300 -0.116 0.000 1.141 158 D CA 0.014 53.949 54.000 -0.108 0.000 0.875 158 D CB 0.833 41.574 40.800 -0.098 0.000 1.192 158 D HN 0.580 nan 8.370 nan 0.000 0.450 159 K N 0.725 121.085 120.400 -0.067 0.000 2.160 159 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 159 K C 0.510 177.071 176.600 -0.065 0.000 1.047 159 K CA 1.047 57.300 56.287 -0.056 0.000 0.930 159 K CB 0.202 32.686 32.500 -0.027 0.000 0.720 159 K HN 0.393 nan 8.250 nan 0.000 0.450 160 D N 0.268 120.628 120.400 -0.067 0.000 2.340 160 D HA 0.058 4.698 4.640 -0.000 0.000 0.217 160 D C 0.268 176.527 176.300 -0.069 0.000 1.081 160 D CA 0.105 54.072 54.000 -0.056 0.000 0.842 160 D CB 0.328 41.107 40.800 -0.036 0.000 0.934 160 D HN 0.137 nan 8.370 nan 0.000 0.511 161 L N 0.976 122.128 121.223 -0.119 0.000 2.464 161 L HA 0.098 4.438 4.340 -0.000 0.000 0.264 161 L C 0.351 177.169 176.870 -0.086 0.000 1.199 161 L CA -0.272 54.486 54.840 -0.136 0.000 0.818 161 L CB 1.303 43.176 42.059 -0.311 0.000 1.102 161 L HN -0.276 nan 8.230 nan 0.000 0.473 162 V N 3.119 123.016 119.914 -0.029 0.000 2.432 162 V HA 0.063 4.182 4.120 -0.000 0.000 0.271 162 V C 0.267 176.376 176.094 0.026 0.000 1.046 162 V CA -0.514 61.791 62.300 0.008 0.000 0.945 162 V CB 1.402 33.245 31.823 0.034 0.000 0.992 162 V HN 0.366 nan 8.190 nan 0.000 0.471 163 V N 8.944 128.873 119.914 0.026 0.000 2.421 163 V HA 0.143 4.262 4.120 -0.000 0.000 0.271 163 V C -1.645 174.514 176.094 0.108 0.000 1.031 163 V CA -1.041 61.300 62.300 0.068 0.000 1.032 163 V CB 0.415 32.288 31.823 0.082 0.000 1.009 163 V HN 0.816 nan 8.190 nan 0.000 0.477 164 P HA 0.188 nan 4.420 nan 0.000 0.272 164 P C -0.149 177.292 177.300 0.236 0.000 1.240 164 P CA -0.658 62.508 63.100 0.110 0.000 0.791 164 P CB 0.417 32.098 31.700 -0.031 0.000 0.978 165 E N 1.116 121.427 120.200 0.185 0.000 2.413 165 E HA -0.003 4.347 4.350 -0.000 0.000 0.263 165 E C -0.168 176.578 176.600 0.243 0.000 1.015 165 E CA -0.379 56.123 56.400 0.171 0.000 0.916 165 E CB 0.085 29.848 29.700 0.104 0.000 0.947 165 E HN 0.354 nan 8.360 nan 0.000 0.440 166 K N -0.032 120.464 120.400 0.160 0.000 3.609 166 K HA -0.177 4.143 4.320 -0.000 0.000 0.277 166 K C -0.820 175.788 176.600 0.014 0.000 1.196 166 K CA 1.477 57.805 56.287 0.069 0.000 1.022 166 K CB -1.336 31.173 32.500 0.014 0.000 1.292 166 K HN 0.586 nan 8.250 nan 0.000 0.484 167 W N 2.282 123.609 121.300 0.045 0.000 2.509 167 W HA 0.386 5.046 4.660 -0.000 0.000 0.351 167 W C 0.283 176.831 176.519 0.049 0.000 1.107 167 W CA -0.360 57.024 57.345 0.065 0.000 1.264 167 W CB 0.857 30.391 29.460 0.122 0.000 1.312 167 W HN 0.071 nan 8.180 nan 0.000 0.608 168 E N -0.203 120.157 120.200 0.266 0.000 2.383 168 E HA 0.387 4.737 4.350 -0.000 0.000 0.275 168 E C -1.337 175.334 176.600 0.118 0.000 0.918 168 E CA -1.066 55.421 56.400 0.144 0.000 0.764 168 E CB 1.764 31.503 29.700 0.065 0.000 1.252 168 E HN 0.390 nan 8.360 nan 0.000 0.449 169 E N 1.385 121.620 120.200 0.059 0.000 2.223 169 E HA 0.188 4.538 4.350 -0.000 0.000 0.282 169 E C -0.456 176.131 176.600 -0.020 0.000 1.046 169 E CA -0.241 56.163 56.400 0.006 0.000 0.857 169 E CB 1.273 30.966 29.700 -0.012 0.000 1.055 169 E HN 0.525 nan 8.360 nan 0.000 0.409 170 S N 2.198 117.865 115.700 -0.056 0.000 2.718 170 S HA 0.632 5.102 4.470 -0.000 0.000 0.300 170 S C 0.520 175.050 174.600 -0.116 0.000 1.117 170 S CA -0.537 57.618 58.200 -0.075 0.000 1.002 170 S CB 1.621 64.778 63.200 -0.072 0.000 1.092 170 S HN 0.470 nan 8.310 nan 0.000 0.542 171 G N 0.720 109.452 108.800 -0.113 0.000 2.684 171 G HA2 0.433 4.393 3.960 -0.000 0.000 0.255 171 G HA3 0.433 4.393 3.960 -0.000 0.000 0.255 171 G C -1.563 173.200 174.900 -0.229 0.000 1.219 171 G CA -1.123 43.884 45.100 -0.155 0.000 0.901 171 G HN 0.656 nan 8.290 nan 0.000 0.548 172 P HA 0.019 nan 4.420 nan 0.000 0.235 172 P C 0.074 177.160 177.300 -0.358 0.000 1.177 172 P CA 0.201 63.033 63.100 -0.446 0.000 0.785 172 P CB 0.425 31.553 31.700 -0.953 0.000 0.885 173 Q N -1.045 118.553 119.800 -0.336 0.000 2.464 173 Q HA -0.151 4.189 4.340 -0.000 0.000 0.304 173 Q C -0.709 175.278 176.000 -0.021 0.000 1.401 173 Q CA 0.507 56.241 55.803 -0.116 0.000 0.806 173 Q CB -2.585 26.145 28.738 -0.012 0.000 1.134 173 Q HN 0.282 nan 8.270 nan 0.000 0.411 174 F N 0.372 120.365 119.950 0.071 0.000 2.602 174 F HA 0.172 4.699 4.527 -0.000 0.000 0.367 174 F C 1.374 177.201 175.800 0.045 0.000 1.126 174 F CA -0.045 57.989 58.000 0.057 0.000 1.321 174 F CB 0.291 39.316 39.000 0.041 0.000 1.094 174 F HN 0.256 nan 8.300 nan 0.000 0.594 175 I N 1.838 122.560 120.570 0.254 0.000 2.707 175 I HA 0.582 4.751 4.170 -0.000 0.000 0.309 175 I C -0.130 176.037 176.117 0.083 0.000 1.001 175 I CA -0.218 61.163 61.300 0.135 0.000 1.129 175 I CB 1.767 39.823 38.000 0.093 0.000 1.308 175 I HN 0.778 nan 8.210 nan 0.000 0.466 176 T N 1.208 115.784 114.554 0.038 0.000 2.865 176 T HA 0.365 4.715 4.350 -0.000 0.000 0.294 176 T C -0.016 174.668 174.700 -0.026 0.000 1.119 176 T CA -0.665 61.431 62.100 -0.005 0.000 1.007 176 T CB 1.291 70.155 68.868 -0.007 0.000 1.225 176 T HN 0.733 nan 8.240 nan 0.000 0.515 177 N N 0.353 119.024 118.700 -0.047 0.000 2.725 177 N HA -0.186 4.554 4.740 -0.000 0.000 0.251 177 N C -0.224 175.222 175.510 -0.107 0.000 1.031 177 N CA 0.968 53.980 53.050 -0.064 0.000 0.720 177 N CB -1.305 37.159 38.487 -0.039 0.000 0.930 177 N HN 1.091 nan 8.380 nan 0.000 0.543 178 S N -1.356 114.262 115.700 -0.136 0.000 2.681 178 S HA 0.784 5.254 4.470 -0.000 0.000 0.299 178 S C -0.283 174.127 174.600 -0.317 0.000 1.113 178 S CA -0.808 57.252 58.200 -0.235 0.000 1.013 178 S CB 2.643 65.742 63.200 -0.169 0.000 1.076 178 S HN 0.161 nan 8.310 nan 0.000 0.534 179 E N 0.519 120.372 120.200 -0.577 0.000 2.359 179 E HA 0.525 4.875 4.350 -0.000 0.000 0.266 179 E C -1.004 175.321 176.600 -0.459 0.000 0.920 179 E CA -0.653 55.428 56.400 -0.531 0.000 0.788 179 E CB 2.008 31.338 29.700 -0.617 0.000 1.279 179 E HN 0.811 nan 8.360 nan 0.000 0.438 180 E N 0.120 120.212 120.200 -0.180 0.000 2.288 180 E HA 0.528 4.878 4.350 -0.000 0.000 0.268 180 E C -1.132 175.494 176.600 0.044 0.000 0.885 180 E CA -0.860 55.510 56.400 -0.051 0.000 0.767 180 E CB 2.561 32.214 29.700 -0.078 0.000 1.220 180 E HN 0.015 nan 8.360 nan 0.000 0.427 181 V N 2.418 122.350 119.914 0.031 0.000 2.407 181 V HA 0.371 4.490 4.120 -0.000 0.000 0.291 181 V C -0.391 175.675 176.094 -0.047 0.000 1.018 181 V CA -0.764 61.532 62.300 -0.007 0.000 0.842 181 V CB 1.341 33.141 31.823 -0.038 0.000 0.996 181 V HN 0.521 nan 8.190 nan 0.000 0.426 182 R N 4.106 124.585 120.500 -0.034 0.000 2.254 182 R HA 0.641 4.981 4.340 -0.000 0.000 0.318 182 R C -0.903 175.398 176.300 0.002 0.000 1.031 182 R CA -0.173 55.912 56.100 -0.024 0.000 0.905 182 R CB 0.730 31.015 30.300 -0.024 0.000 1.050 182 R HN 0.575 nan 8.270 nan 0.000 0.456 183 L N 2.362 123.606 121.223 0.035 0.000 2.440 183 L HA 0.521 4.861 4.340 -0.000 0.000 0.262 183 L C 0.771 177.688 176.870 0.078 0.000 1.072 183 L CA -0.575 54.315 54.840 0.083 0.000 0.798 183 L CB 0.474 42.633 42.059 0.166 0.000 1.307 183 L HN 0.566 nan 8.230 nan 0.000 0.475 184 R N -0.069 120.486 120.500 0.093 0.000 2.643 184 R HA 0.301 4.640 4.340 -0.000 0.000 0.270 184 R C -0.387 175.970 176.300 0.094 0.000 1.061 184 R CA -0.060 56.085 56.100 0.076 0.000 1.107 184 R CB 0.678 31.022 30.300 0.072 0.000 0.999 184 R HN 0.861 nan 8.270 nan 0.000 0.460 185 S N 2.777 118.511 115.700 0.056 0.000 2.722 185 S HA 0.641 5.111 4.470 -0.000 0.000 0.292 185 S C -0.461 174.171 174.600 0.052 0.000 1.135 185 S CA -0.850 57.361 58.200 0.019 0.000 1.003 185 S CB 1.207 64.388 63.200 -0.031 0.000 1.067 185 S HN 0.524 nan 8.310 nan 0.000 0.546 186 F N -1.654 118.220 119.950 -0.126 0.000 2.629 186 F HA 0.876 5.403 4.527 -0.000 0.000 0.316 186 F C -0.584 175.144 175.800 -0.119 0.000 1.081 186 F CA -0.693 57.214 58.000 -0.155 0.000 0.954 186 F CB 1.594 40.437 39.000 -0.262 0.000 1.337 186 F HN 0.734 nan 8.300 nan 0.000 0.474 187 T N -0.414 114.175 114.554 0.059 0.000 2.894 187 T HA 0.440 4.790 4.350 -0.000 0.000 0.309 187 T C 0.108 174.880 174.700 0.120 0.000 1.208 187 T CA 0.120 62.204 62.100 -0.026 0.000 1.016 187 T CB 1.581 70.426 68.868 -0.038 0.000 1.192 187 T HN 1.080 nan 8.240 nan 0.000 0.491 188 T N -0.844 113.770 114.554 0.101 0.000 3.054 188 T HA 0.224 4.574 4.350 -0.000 0.000 0.255 188 T C 1.332 176.072 174.700 0.067 0.000 1.035 188 T CA 1.170 63.343 62.100 0.122 0.000 0.941 188 T CB -0.402 68.569 68.868 0.172 0.000 1.026 188 T HN 1.517 nan 8.240 nan 0.000 0.533 189 T N -0.346 114.227 114.554 0.031 0.000 7.990 189 T HA -0.235 4.115 4.350 -0.000 0.000 0.305 189 T C 0.969 175.650 174.700 -0.031 0.000 2.080 189 T CA 0.902 63.002 62.100 0.001 0.000 3.423 189 T CB -2.371 66.501 68.868 0.007 0.000 1.630 189 T HN 0.505 nan 8.240 nan 0.000 0.911 190 I N 0.354 120.902 120.570 -0.037 0.000 2.927 190 I HA 0.315 4.485 4.170 -0.000 0.000 0.268 190 I C 1.072 176.991 176.117 -0.330 0.000 1.153 190 I CA 0.188 61.394 61.300 -0.156 0.000 1.459 190 I CB 0.125 38.056 38.000 -0.116 0.000 1.149 190 I HN 0.383 nan 8.210 nan 0.000 0.443 191 H N 0.187 119.252 119.070 -0.008 0.000 2.690 191 H HA 0.457 5.013 4.556 -0.000 0.000 0.368 191 H C -0.762 174.492 175.328 -0.123 0.000 1.150 191 H CA -0.763 55.262 56.048 -0.037 0.000 1.174 191 H CB 1.948 31.707 29.762 -0.006 0.000 1.684 191 H HN -0.170 nan 8.280 nan 0.000 0.538 192 K N 2.349 122.732 120.400 -0.029 0.000 2.376 192 K HA 0.511 4.830 4.320 -0.000 0.000 0.257 192 K C -1.589 174.869 176.600 -0.237 0.000 0.939 192 K CA -0.680 55.501 56.287 -0.177 0.000 0.809 192 K CB 1.321 33.759 32.500 -0.104 0.000 1.121 192 K HN 0.350 nan 8.250 nan 0.000 0.425 193 V N 5.005 124.584 119.914 -0.559 0.000 2.334 193 V HA 0.273 4.393 4.120 -0.000 0.000 0.281 193 V C -0.403 175.555 176.094 -0.226 0.000 1.016 193 V CA -0.982 61.054 62.300 -0.440 0.000 0.832 193 V CB 1.172 32.459 31.823 -0.895 0.000 0.999 193 V HN 0.787 nan 8.190 nan 0.000 0.439 194 N N 2.807 121.512 118.700 0.008 0.000 2.487 194 N HA 0.526 5.266 4.740 -0.000 0.000 0.292 194 N C -0.565 175.047 175.510 0.170 0.000 1.108 194 N CA -0.292 52.791 53.050 0.054 0.000 0.956 194 N CB 2.023 40.529 38.487 0.031 0.000 1.176 194 N HN 0.560 nan 8.380 nan 0.000 0.484 195 S N 1.130 116.914 115.700 0.140 0.000 2.521 195 S HA 0.725 5.195 4.470 -0.000 0.000 0.295 195 S C -0.373 174.209 174.600 -0.031 0.000 1.098 195 S CA -0.730 57.523 58.200 0.090 0.000 0.999 195 S CB 1.465 64.881 63.200 0.361 0.000 1.034 195 S HN 0.655 nan 8.310 nan 0.000 0.483 196 M N 1.172 120.663 119.600 -0.182 0.000 2.682 196 M HA 0.815 5.295 4.480 -0.000 0.000 0.272 196 M C -1.990 174.149 176.300 -0.268 0.000 1.232 196 M CA -0.877 54.331 55.300 -0.153 0.000 0.849 196 M CB 1.525 34.060 32.600 -0.109 0.000 1.695 196 M HN 0.320 nan 8.290 nan 0.000 0.481 197 V N 1.390 121.112 119.914 -0.319 0.000 2.577 197 V HA 0.972 5.092 4.120 -0.000 0.000 0.303 197 V C -1.237 174.706 176.094 -0.253 0.000 1.042 197 V CA -0.216 61.761 62.300 -0.538 0.000 0.872 197 V CB 1.646 32.721 31.823 -1.246 0.000 0.998 197 V HN 1.354 nan 8.190 nan 0.000 0.423 198 A N 6.984 129.685 122.820 -0.198 0.000 2.260 198 A HA 0.829 5.149 4.320 -0.000 0.000 0.314 198 A C -1.011 176.547 177.584 -0.044 0.000 1.257 198 A CA -0.429 51.544 52.037 -0.107 0.000 0.871 198 A CB 0.449 19.398 19.000 -0.086 0.000 1.166 198 A HN 1.438 nan 8.150 nan 0.000 0.522 199 Y N 0.482 120.704 120.300 -0.130 0.000 2.425 199 Y HA 0.684 5.234 4.550 -0.000 0.000 0.344 199 Y C -0.195 175.683 175.900 -0.036 0.000 0.969 199 Y CA -1.252 56.798 58.100 -0.083 0.000 1.052 199 Y CB 1.381 39.785 38.460 -0.092 0.000 1.215 199 Y HN 0.588 nan 8.280 nan 0.000 0.451 200 K N 4.230 124.658 120.400 0.046 0.000 2.322 200 K HA 0.291 4.611 4.320 -0.000 0.000 0.283 200 K C -0.651 175.977 176.600 0.046 0.000 1.042 200 K CA -0.561 55.723 56.287 -0.006 0.000 0.958 200 K CB 0.469 32.991 32.500 0.037 0.000 0.984 200 K HN 0.726 nan 8.250 nan 0.000 0.473 201 I N 7.139 127.693 120.570 -0.026 0.000 2.452 201 I HA 0.126 4.296 4.170 -0.000 0.000 0.287 201 I C -1.802 174.342 176.117 0.045 0.000 1.079 201 I CA -2.463 58.856 61.300 0.032 0.000 1.387 201 I CB 0.167 38.158 38.000 -0.016 0.000 1.404 201 I HN 0.575 nan 8.210 nan 0.000 0.522 202 P HA 0.164 nan 4.420 nan 0.000 0.274 202 P C -0.308 177.013 177.300 0.035 0.000 1.260 202 P CA -0.343 62.788 63.100 0.052 0.000 0.793 202 P CB 0.856 32.591 31.700 0.058 0.000 1.048 203 V N 0.677 120.608 119.914 0.029 0.000 2.834 203 V HA 0.353 4.473 4.120 -0.000 0.000 0.313 203 V C -0.071 176.035 176.094 0.021 0.000 1.060 203 V CA -0.802 61.511 62.300 0.021 0.000 0.989 203 V CB 1.231 33.064 31.823 0.017 0.000 1.041 203 V HN 0.318 nan 8.190 nan 0.000 0.459 204 N N 4.142 122.852 118.700 0.017 0.000 2.968 204 N HA 0.247 4.987 4.740 -0.000 0.000 0.271 204 N C -0.844 174.674 175.510 0.013 0.000 1.174 204 N CA -0.183 52.877 53.050 0.016 0.000 1.096 204 N CB -0.150 38.345 38.487 0.014 0.000 1.403 204 N HN 0.902 nan 8.380 nan 0.000 0.522 205 D N 0.000 120.409 120.400 0.014 0.000 6.856 205 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 205 D CA 0.000 54.008 54.000 0.012 0.000 0.868 205 D CB 0.000 40.808 40.800 0.013 0.000 0.688 205 D HN 0.000 nan 8.370 nan 0.000 0.683