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 2vfj_1_B DATA FIRST_RESID 6 DATA SEQUENCE LPQALYLSNM RKAVKIRERT PEDIFKPTNG IIHHFKTMHR YTLEMFRTCQ DATA SEQUENCE FCPQFREIIH KALIDRNIQA TLESQKKLNW CREVRKLVAL KTNGDGNCLM DATA SEQUENCE HATSQYMWGV QDTDLVLRKA LFSTLKETDT RNFKFRWQLE SLKSQEXXXX DATA SEQUENCE XXXXXXRNWN DEWDNLIKMA STDTPXXXXX XQYNSLEEIH IFVLCNILRR DATA SEQUENCE PIIVISDXXX XXXXXXXXXX XXKVGGIYLP LHWPAQECYR YPIVLGYDSH DATA SEQUENCE HFVPLVTLKX XXPEIRAVPL VNRDRGRFED LKVHFLTDPE NEMKEKLLKE DATA SEQUENCE YLMVIEIPVQ GWXXXXXHLI NAAKLDEANL PKEINLVDDY FELVQHEYKK DATA SEQUENCE WQENSE 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.878 176.870 0.013 0.000 1.165 6 L CA 0.000 54.819 54.840 -0.035 0.000 0.813 6 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 7 P HA 0.536 nan 4.420 nan 0.000 0.269 7 P C 1.102 178.535 177.300 0.223 0.000 1.217 7 P CA 0.706 63.853 63.100 0.078 0.000 0.783 7 P CB 0.696 32.432 31.700 0.059 0.000 0.898 8 Q N -0.096 119.798 119.800 0.157 0.000 2.378 8 Q HA 0.362 4.702 4.340 0.000 0.000 0.205 8 Q C 0.880 176.971 176.000 0.153 0.000 0.954 8 Q CA 1.312 57.200 55.803 0.141 0.000 0.901 8 Q CB -0.269 28.527 28.738 0.096 0.000 0.981 8 Q HN 0.797 nan 8.270 nan 0.000 0.483 9 A N -1.223 121.724 122.820 0.211 0.000 2.517 9 A HA 0.589 4.909 4.320 0.000 0.000 0.297 9 A C 0.553 178.282 177.584 0.241 0.000 1.050 9 A CA -0.096 52.056 52.037 0.192 0.000 0.694 9 A CB 0.642 19.799 19.000 0.262 0.000 1.277 9 A HN 0.500 nan 8.150 nan 0.000 0.400 10 L N 1.684 122.951 121.223 0.073 0.000 2.085 10 L HA -0.284 4.056 4.340 0.000 0.000 0.218 10 L C 2.341 179.368 176.870 0.261 0.000 1.080 10 L CA 2.999 57.857 54.840 0.031 0.000 0.776 10 L CB -0.350 41.673 42.059 -0.059 0.000 0.891 10 L HN 1.049 nan 8.230 nan 0.000 0.437 11 Y N -1.542 118.806 120.300 0.080 0.000 2.314 11 Y HA 0.007 4.557 4.550 0.000 0.000 0.293 11 Y C 1.989 177.947 175.900 0.097 0.000 1.129 11 Y CA 0.870 59.020 58.100 0.082 0.000 1.201 11 Y CB -0.625 37.866 38.460 0.052 0.000 0.999 11 Y HN 0.010 nan 8.280 nan 0.000 0.541 12 L N 1.397 122.241 121.223 -0.631 0.000 2.693 12 L HA 0.182 4.522 4.340 0.000 0.000 0.242 12 L C 2.025 178.757 176.870 -0.229 0.000 1.157 12 L CA 1.285 55.705 54.840 -0.699 0.000 0.929 12 L CB -1.820 39.905 42.059 -0.557 0.000 1.103 12 L HN 0.656 nan 8.230 nan 0.000 0.430 13 S N -1.848 113.808 115.700 -0.073 0.000 2.605 13 S HA 0.201 4.671 4.470 0.000 0.000 0.217 13 S C 0.591 175.158 174.600 -0.055 0.000 0.958 13 S CA 0.353 58.527 58.200 -0.044 0.000 0.919 13 S CB -0.350 62.881 63.200 0.052 0.000 0.780 13 S HN 0.828 nan 8.310 nan 0.000 0.507 14 N N 0.016 118.669 118.700 -0.079 0.000 4.099 14 N HA 0.104 4.844 4.740 0.000 0.000 0.152 14 N C -0.187 175.291 175.510 -0.053 0.000 1.436 14 N CA 0.022 53.040 53.050 -0.053 0.000 0.953 14 N CB -0.505 37.972 38.487 -0.016 0.000 1.748 14 N HN 0.199 nan 8.380 nan 0.000 0.751 15 M N 1.100 120.652 119.600 -0.081 0.000 2.349 15 M HA 0.002 4.482 4.480 0.000 0.000 0.266 15 M C 2.528 178.829 176.300 0.001 0.000 1.076 15 M CA 1.689 56.959 55.300 -0.051 0.000 1.126 15 M CB 0.021 32.577 32.600 -0.073 0.000 1.392 15 M HN 0.509 nan 8.290 nan 0.000 0.440 16 R N 1.053 121.546 120.500 -0.010 0.000 2.193 16 R HA -0.115 4.225 4.340 0.000 0.000 0.229 16 R C 1.821 178.124 176.300 0.006 0.000 1.110 16 R CA 2.020 58.119 56.100 -0.002 0.000 0.988 16 R CB -1.163 29.131 30.300 -0.010 0.000 0.871 16 R HN 0.482 nan 8.270 nan 0.000 0.458 17 K N -0.839 119.566 120.400 0.009 0.000 1.995 17 K HA 0.143 4.463 4.320 0.000 0.000 0.207 17 K C 2.574 179.196 176.600 0.037 0.000 1.041 17 K CA 0.917 57.214 56.287 0.016 0.000 0.942 17 K CB -0.372 32.139 32.500 0.018 0.000 0.731 17 K HN 0.328 nan 8.250 nan 0.000 0.439 18 A N 1.017 123.884 122.820 0.079 0.000 1.893 18 A HA -0.290 4.030 4.320 0.000 0.000 0.222 18 A C 2.235 179.868 177.584 0.080 0.000 1.309 18 A CA 2.660 54.782 52.037 0.140 0.000 0.681 18 A CB -1.446 17.738 19.000 0.307 0.000 0.842 18 A HN 0.209 nan 8.150 nan 0.000 0.468 19 V N 0.252 120.207 119.914 0.068 0.000 2.278 19 V HA -0.381 3.739 4.120 0.000 0.000 0.251 19 V C 2.576 178.673 176.094 0.006 0.000 1.062 19 V CA 2.770 65.091 62.300 0.035 0.000 1.038 19 V CB -0.769 31.071 31.823 0.029 0.000 0.646 19 V HN 0.719 nan 8.190 nan 0.000 0.447 20 K N -0.319 120.081 120.400 0.000 0.000 2.074 20 K HA -0.226 4.094 4.320 0.000 0.000 0.209 20 K C 1.947 178.521 176.600 -0.043 0.000 1.048 20 K CA 2.170 58.446 56.287 -0.018 0.000 0.926 20 K CB -0.270 32.219 32.500 -0.017 0.000 0.713 20 K HN 0.542 nan 8.250 nan 0.000 0.444 21 I N 0.312 120.852 120.570 -0.050 0.000 2.110 21 I HA -0.244 3.926 4.170 0.000 0.000 0.236 21 I C 2.217 178.246 176.117 -0.147 0.000 1.068 21 I CA 1.111 62.343 61.300 -0.114 0.000 1.333 21 I CB -0.485 37.459 38.000 -0.093 0.000 1.054 21 I HN 0.049 nan 8.210 nan 0.000 0.402 22 R N 0.822 121.272 120.500 -0.084 0.000 2.332 22 R HA -0.208 4.132 4.340 0.000 0.000 0.239 22 R C 1.779 178.040 176.300 -0.065 0.000 1.160 22 R CA 1.325 57.383 56.100 -0.069 0.000 1.020 22 R CB -0.409 29.887 30.300 -0.007 0.000 0.859 22 R HN 0.597 nan 8.270 nan 0.000 0.478 23 E N -0.523 119.640 120.200 -0.063 0.000 2.290 23 E HA 0.035 4.385 4.350 0.000 0.000 0.197 23 E C 1.829 178.393 176.600 -0.060 0.000 0.948 23 E CA -0.075 56.297 56.400 -0.047 0.000 0.895 23 E CB 0.286 29.969 29.700 -0.029 0.000 0.865 23 E HN 0.180 nan 8.360 nan 0.000 0.486 24 R N 0.387 120.837 120.500 -0.084 0.000 2.148 24 R HA -0.046 4.294 4.340 0.000 0.000 0.227 24 R C 2.217 178.452 176.300 -0.108 0.000 1.103 24 R CA 1.238 57.288 56.100 -0.082 0.000 0.983 24 R CB -0.119 30.129 30.300 -0.087 0.000 0.874 24 R HN 0.050 nan 8.270 nan 0.000 0.451 25 T N 1.064 115.505 114.554 -0.188 0.000 2.580 25 T HA -0.113 4.237 4.350 0.000 0.000 0.265 25 T C -1.058 173.637 174.700 -0.008 0.000 1.063 25 T CA 1.568 63.529 62.100 -0.231 0.000 1.170 25 T CB -0.675 67.983 68.868 -0.351 0.000 0.863 25 T HN 0.193 nan 8.240 nan 0.000 0.418 26 P HA 0.032 nan 4.420 nan 0.000 0.221 26 P C 1.265 178.542 177.300 -0.038 0.000 1.150 26 P CA 0.749 63.835 63.100 -0.023 0.000 0.800 26 P CB -0.022 31.658 31.700 -0.033 0.000 0.787 27 E N -0.501 119.685 120.200 -0.024 0.000 2.409 27 E HA -0.173 4.177 4.350 0.000 0.000 0.198 27 E C 1.195 177.795 176.600 0.000 0.000 1.024 27 E CA 0.942 57.333 56.400 -0.015 0.000 0.861 27 E CB -0.536 29.157 29.700 -0.011 0.000 0.788 27 E HN 0.331 nan 8.360 nan 0.000 0.521 28 D N -0.163 120.251 120.400 0.024 0.000 2.327 28 D HA 0.047 4.687 4.640 0.000 0.000 0.205 28 D C 0.413 176.708 176.300 -0.007 0.000 0.989 28 D CA -0.021 54.023 54.000 0.074 0.000 0.873 28 D CB 0.352 41.280 40.800 0.214 0.000 0.955 28 D HN 0.030 nan 8.370 nan 0.000 0.515 29 I N 1.513 121.981 120.570 -0.171 0.000 2.587 29 I HA -0.004 4.166 4.170 0.000 0.000 0.284 29 I C -0.199 175.824 176.117 -0.156 0.000 1.134 29 I CA -0.237 60.834 61.300 -0.382 0.000 1.410 29 I CB 0.378 38.076 38.000 -0.503 0.000 1.392 29 I HN -0.064 nan 8.210 nan 0.000 0.545 30 F N 8.074 127.804 119.950 -0.366 0.000 2.410 30 F HA 0.373 4.900 4.527 -0.000 0.000 0.349 30 F C -0.079 175.637 175.800 -0.141 0.000 1.117 30 F CA -1.301 56.540 58.000 -0.265 0.000 1.104 30 F CB 0.751 39.538 39.000 -0.356 0.000 1.122 30 F HN 0.322 nan 8.300 nan 0.000 0.483 31 K N 6.764 126.819 120.400 -0.576 0.000 2.419 31 K HA 0.504 4.824 4.320 0.000 0.000 0.244 31 K C -2.951 173.295 176.600 -0.589 0.000 1.045 31 K CA -1.790 54.297 56.287 -0.334 0.000 1.004 31 K CB 0.560 32.881 32.500 -0.298 0.000 1.376 31 K HN 0.259 nan 8.250 nan 0.000 0.460 32 P HA 0.089 nan 4.420 nan 0.000 0.271 32 P C 0.612 177.810 177.300 -0.170 0.000 1.216 32 P CA -0.064 62.753 63.100 -0.471 0.000 0.776 32 P CB 1.094 32.722 31.700 -0.121 0.000 0.881 33 T N 0.776 115.277 114.554 -0.089 0.000 2.978 33 T HA -0.129 4.221 4.350 0.000 0.000 0.262 33 T C 1.562 176.253 174.700 -0.015 0.000 1.063 33 T CA 0.821 62.903 62.100 -0.029 0.000 1.140 33 T CB -0.803 68.068 68.868 0.004 0.000 0.886 33 T HN 0.253 nan 8.240 nan 0.000 0.470 34 N N 1.365 120.067 118.700 0.003 0.000 2.573 34 N HA -0.078 4.662 4.740 0.000 0.000 0.196 34 N C 1.572 177.062 175.510 -0.034 0.000 1.064 34 N CA 1.376 54.427 53.050 0.001 0.000 0.922 34 N CB -0.679 37.829 38.487 0.034 0.000 0.947 34 N HN 0.719 nan 8.380 nan 0.000 0.450 35 G N -0.734 108.035 108.800 -0.052 0.000 2.162 35 G HA2 -0.287 3.673 3.960 0.000 0.000 0.260 35 G HA3 -0.287 3.673 3.960 0.000 0.000 0.260 35 G C 0.264 175.098 174.900 -0.109 0.000 0.976 35 G CA 0.430 45.483 45.100 -0.078 0.000 0.655 35 G HN 0.402 nan 8.290 nan 0.000 0.533 36 I N 0.786 121.295 120.570 -0.102 0.000 2.823 36 I HA 0.314 4.484 4.170 0.000 0.000 0.290 36 I C 1.290 177.334 176.117 -0.121 0.000 1.091 36 I CA -1.098 60.117 61.300 -0.141 0.000 1.365 36 I CB 0.459 38.373 38.000 -0.143 0.000 1.427 36 I HN -0.060 nan 8.210 nan 0.000 0.583 37 I N 3.449 123.945 120.570 -0.124 0.000 2.906 37 I HA -0.133 4.037 4.170 0.000 0.000 0.301 37 I C 0.519 176.757 176.117 0.202 0.000 1.221 37 I CA 0.634 61.934 61.300 0.000 0.000 1.435 37 I CB -0.799 37.267 38.000 0.110 0.000 1.345 37 I HN 0.370 nan 8.210 nan 0.000 0.558 38 H N 6.339 125.514 119.070 0.174 0.000 3.125 38 H HA 0.096 4.652 4.556 0.000 0.000 0.310 38 H C 0.153 175.632 175.328 0.252 0.000 0.980 38 H CA 0.271 56.396 56.048 0.129 0.000 1.422 38 H CB -0.026 29.726 29.762 -0.017 0.000 1.432 38 H HN 0.627 nan 8.280 nan 0.000 0.577 39 H N 1.756 120.940 119.070 0.190 0.000 2.946 39 H HA 0.269 4.825 4.556 0.000 0.000 0.365 39 H C -1.205 174.091 175.328 -0.054 0.000 1.197 39 H CA -1.412 54.708 56.048 0.121 0.000 1.131 39 H CB 0.517 30.414 29.762 0.226 0.000 1.849 39 H HN 0.336 nan 8.280 nan 0.000 0.555 40 F N 1.186 121.125 119.950 -0.018 0.000 2.412 40 F HA 0.250 4.777 4.527 -0.000 0.000 0.348 40 F C 1.836 177.582 175.800 -0.091 0.000 1.102 40 F CA -0.385 57.593 58.000 -0.037 0.000 1.196 40 F CB 1.346 40.401 39.000 0.092 0.000 1.144 40 F HN 0.545 nan 8.300 nan 0.000 0.541 41 K N 0.282 120.766 120.400 0.140 0.000 2.062 41 K HA -0.074 4.246 4.320 0.000 0.000 0.205 41 K C 1.387 178.131 176.600 0.239 0.000 1.051 41 K CA 1.974 58.325 56.287 0.107 0.000 0.941 41 K CB 0.086 32.602 32.500 0.026 0.000 0.719 41 K HN 0.876 nan 8.250 nan 0.000 0.440 42 T N -4.312 110.409 114.554 0.279 0.000 3.265 42 T HA 0.144 4.494 4.350 0.000 0.000 0.263 42 T C 1.446 176.022 174.700 -0.206 0.000 0.862 42 T CA -0.414 61.713 62.100 0.045 0.000 0.900 42 T CB -0.229 68.610 68.868 -0.049 0.000 1.260 42 T HN -0.109 nan 8.240 nan 0.000 0.547 43 M N 2.167 121.780 119.600 0.021 0.000 2.632 43 M HA 0.035 4.515 4.480 0.000 0.000 0.256 43 M C 1.818 178.162 176.300 0.074 0.000 1.080 43 M CA 1.482 56.775 55.300 -0.012 0.000 1.084 43 M CB -0.499 32.241 32.600 0.232 0.000 1.439 43 M HN 0.662 nan 8.290 nan 0.000 0.509 44 H N -1.524 117.465 119.070 -0.135 0.000 2.512 44 H HA 0.085 4.641 4.556 -0.000 0.000 0.279 44 H C 1.577 176.629 175.328 -0.460 0.000 0.999 44 H CA 0.448 56.346 56.048 -0.249 0.000 1.283 44 H CB -0.196 29.477 29.762 -0.149 0.000 1.421 44 H HN 0.273 nan 8.280 nan 0.000 0.554 45 R N 0.335 120.127 120.500 -1.180 0.000 2.323 45 R HA 0.048 4.388 4.340 0.000 0.000 0.198 45 R C -0.452 175.318 176.300 -0.883 0.000 0.988 45 R CA 0.021 55.254 56.100 -1.444 0.000 1.041 45 R CB -0.105 29.607 30.300 -0.981 0.000 0.926 45 R HN 0.417 nan 8.270 nan 0.000 0.476 46 Y N 0.662 120.719 120.300 -0.406 0.000 2.319 46 Y HA 0.133 4.683 4.550 -0.000 0.000 0.328 46 Y C 0.498 176.273 175.900 -0.208 0.000 1.133 46 Y CA -0.413 57.568 58.100 -0.198 0.000 1.265 46 Y CB 1.473 39.950 38.460 0.030 0.000 1.218 46 Y HN -0.159 nan 8.280 nan 0.000 0.508 47 T N 5.013 119.592 114.554 0.042 0.000 2.881 47 T HA 0.269 4.619 4.350 0.000 0.000 0.291 47 T C -0.744 173.887 174.700 -0.115 0.000 0.990 47 T CA -0.714 61.367 62.100 -0.031 0.000 0.976 47 T CB 0.969 69.837 68.868 0.001 0.000 0.970 47 T HN 0.484 nan 8.240 nan 0.000 0.438 48 L N 2.857 123.950 121.223 -0.216 0.000 2.417 48 L HA 0.578 4.918 4.340 0.000 0.000 0.268 48 L C 0.017 176.703 176.870 -0.307 0.000 1.158 48 L CA -0.169 54.530 54.840 -0.235 0.000 0.819 48 L CB 0.793 42.709 42.059 -0.239 0.000 1.112 48 L HN 0.677 nan 8.230 nan 0.000 0.458 49 E N 3.854 123.919 120.200 -0.226 0.000 2.275 49 E HA 0.273 4.623 4.350 0.000 0.000 0.270 49 E C -1.101 175.371 176.600 -0.212 0.000 0.882 49 E CA -0.918 55.345 56.400 -0.228 0.000 0.758 49 E CB 2.015 31.611 29.700 -0.173 0.000 1.195 49 E HN 0.649 nan 8.360 nan 0.000 0.419 50 M N 4.586 124.025 119.600 -0.268 0.000 2.240 50 M HA 0.314 4.794 4.480 0.000 0.000 0.333 50 M C -0.818 175.295 176.300 -0.311 0.000 1.110 50 M CA -0.269 54.819 55.300 -0.354 0.000 1.173 50 M CB 0.370 32.691 32.600 -0.464 0.000 1.458 50 M HN 0.415 nan 8.290 nan 0.000 0.458 51 F N 1.141 120.965 119.950 -0.211 0.000 2.403 51 F HA 0.657 5.184 4.527 0.000 0.000 0.320 51 F C 0.539 176.205 175.800 -0.224 0.000 1.176 51 F CA -0.957 56.878 58.000 -0.275 0.000 1.206 51 F CB -0.370 38.414 39.000 -0.360 0.000 1.235 51 F HN 0.679 nan 8.300 nan 0.000 0.565 52 R N 0.493 121.014 120.500 0.036 0.000 2.309 52 R HA 0.288 4.628 4.340 0.000 0.000 0.331 52 R C 0.739 177.030 176.300 -0.015 0.000 1.116 52 R CA 0.340 56.425 56.100 -0.024 0.000 0.970 52 R CB -0.870 29.408 30.300 -0.037 0.000 1.024 52 R HN 0.965 nan 8.270 nan 0.000 0.472 53 T N -0.011 114.483 114.554 -0.101 0.000 3.014 53 T HA -0.047 4.303 4.350 0.000 0.000 0.263 53 T C 0.787 175.330 174.700 -0.262 0.000 1.078 53 T CA 0.948 62.929 62.100 -0.199 0.000 1.135 53 T CB -0.192 68.666 68.868 -0.018 0.000 0.895 53 T HN 0.693 nan 8.240 nan 0.000 0.480 54 C N 2.853 122.077 119.300 -0.127 0.000 2.773 54 C HA 0.371 4.831 4.460 0.000 0.000 0.442 54 C C 1.120 176.090 174.990 -0.034 0.000 1.028 54 C CA -0.017 58.962 59.018 -0.066 0.000 1.164 54 C CB -2.166 25.556 27.740 -0.031 0.000 1.593 54 C HN 0.664 nan 8.230 nan 0.000 0.557 55 Q N -0.250 119.532 119.800 -0.029 0.000 1.752 55 Q HA 0.226 4.566 4.340 0.000 0.000 0.169 55 Q C -0.566 175.767 176.000 0.555 0.000 0.747 55 Q CA 0.007 55.928 55.803 0.196 0.000 0.814 55 Q CB 0.720 29.590 28.738 0.219 0.000 1.218 55 Q HN 0.483 nan 8.270 nan 0.000 0.384 56 F N 0.230 120.185 119.950 0.008 0.000 2.598 56 F HA 0.412 4.939 4.527 0.000 0.000 0.327 56 F C 0.422 176.263 175.800 0.068 0.000 1.057 56 F CA -2.427 55.538 58.000 -0.058 0.000 0.957 56 F CB 0.516 39.412 39.000 -0.173 0.000 1.278 56 F HN -0.083 nan 8.300 nan 0.000 0.484 57 C N 3.256 122.764 119.300 0.346 0.000 2.502 57 C HA -0.006 4.454 4.460 0.000 0.000 0.404 57 C C -0.869 174.253 174.990 0.219 0.000 1.409 57 C CA -0.468 58.732 59.018 0.303 0.000 1.648 57 C CB -0.280 27.703 27.740 0.405 0.000 2.571 57 C HN 0.531 nan 8.230 nan 0.000 0.601 58 P HA -0.125 nan 4.420 nan 0.000 0.217 58 P C 1.835 179.195 177.300 0.100 0.000 1.148 58 P CA 2.493 65.652 63.100 0.099 0.000 0.828 58 P CB 0.025 31.777 31.700 0.087 0.000 0.783 59 Q N -1.395 118.511 119.800 0.177 0.000 2.167 59 Q HA -0.148 4.192 4.340 0.000 0.000 0.202 59 Q C 1.928 177.994 176.000 0.111 0.000 0.970 59 Q CA 1.369 57.294 55.803 0.203 0.000 0.855 59 Q CB -1.728 27.253 28.738 0.405 0.000 0.911 59 Q HN 0.257 nan 8.270 nan 0.000 0.438 60 F N 0.078 119.903 119.950 -0.208 0.000 2.274 60 F HA 0.227 4.754 4.527 -0.000 0.000 0.288 60 F C 2.377 178.110 175.800 -0.111 0.000 1.069 60 F CA 0.598 58.355 58.000 -0.405 0.000 1.343 60 F CB 0.003 38.568 39.000 -0.724 0.000 1.089 60 F HN 0.172 nan 8.300 nan 0.000 0.517 61 R N 0.497 121.006 120.500 0.014 0.000 2.174 61 R HA -0.244 4.096 4.340 0.000 0.000 0.253 61 R C 2.164 178.399 176.300 -0.109 0.000 1.165 61 R CA 2.009 58.079 56.100 -0.050 0.000 0.984 61 R CB -0.434 29.847 30.300 -0.032 0.000 0.873 61 R HN 0.530 nan 8.270 nan 0.000 0.456 62 E N 0.819 120.954 120.200 -0.109 0.000 2.158 62 E HA -0.072 4.278 4.350 0.000 0.000 0.191 62 E C 1.738 178.311 176.600 -0.046 0.000 0.982 62 E CA 1.176 57.521 56.400 -0.091 0.000 0.823 62 E CB -0.598 29.078 29.700 -0.040 0.000 0.766 62 E HN 0.631 nan 8.360 nan 0.000 0.468 63 I N -1.387 119.113 120.570 -0.116 0.000 2.617 63 I HA 0.001 4.171 4.170 0.000 0.000 0.256 63 I C 2.596 178.657 176.117 -0.093 0.000 1.167 63 I CA 0.699 61.942 61.300 -0.095 0.000 1.469 63 I CB -0.569 37.370 38.000 -0.101 0.000 1.098 63 I HN 0.127 nan 8.210 nan 0.000 0.436 64 I N 1.521 121.995 120.570 -0.159 0.000 2.142 64 I HA -0.295 3.875 4.170 0.000 0.000 0.240 64 I C 2.766 178.884 176.117 0.000 0.000 1.078 64 I CA 1.837 63.112 61.300 -0.041 0.000 1.343 64 I CB -0.836 37.159 38.000 -0.009 0.000 1.046 64 I HN 0.225 nan 8.210 nan 0.000 0.405 65 H N 1.277 120.283 119.070 -0.107 0.000 2.319 65 H HA -0.137 4.419 4.556 0.000 0.000 0.299 65 H C 2.223 177.516 175.328 -0.059 0.000 1.092 65 H CA 1.395 57.387 56.048 -0.093 0.000 1.302 65 H CB -0.240 29.469 29.762 -0.090 0.000 1.373 65 H HN 0.168 nan 8.280 nan 0.000 0.497 66 K N 0.057 120.507 120.400 0.082 0.000 2.113 66 K HA -0.173 4.147 4.320 0.000 0.000 0.208 66 K C 2.346 178.963 176.600 0.028 0.000 1.047 66 K CA 1.043 57.357 56.287 0.045 0.000 0.928 66 K CB -0.195 32.330 32.500 0.041 0.000 0.716 66 K HN 0.294 nan 8.250 nan 0.000 0.446 67 A N 1.298 124.135 122.820 0.029 0.000 1.832 67 A HA -0.121 4.199 4.320 0.000 0.000 0.214 67 A C 2.148 179.728 177.584 -0.007 0.000 1.200 67 A CA 1.268 53.332 52.037 0.045 0.000 0.610 67 A CB -0.532 18.536 19.000 0.113 0.000 0.842 67 A HN 0.138 nan 8.150 nan 0.000 0.444 68 L N -0.652 120.515 121.223 -0.093 0.000 2.130 68 L HA 0.226 4.566 4.340 0.000 0.000 0.200 68 L C 1.374 178.140 176.870 -0.173 0.000 1.075 68 L CA 0.273 54.998 54.840 -0.192 0.000 0.768 68 L CB -0.309 41.536 42.059 -0.358 0.000 0.933 68 L HN 0.586 nan 8.230 nan 0.000 0.451 69 I N -1.778 118.675 120.570 -0.195 0.000 2.612 69 I HA 0.134 4.304 4.170 0.000 0.000 0.295 69 I C -0.230 175.854 176.117 -0.056 0.000 1.011 69 I CA -0.368 60.844 61.300 -0.147 0.000 1.326 69 I CB 1.106 38.992 38.000 -0.190 0.000 1.427 69 I HN 0.006 nan 8.210 nan 0.000 0.537 70 D N 5.367 125.749 120.400 -0.030 0.000 2.631 70 D HA 0.152 4.792 4.640 0.000 0.000 0.227 70 D C 1.109 177.416 176.300 0.011 0.000 1.146 70 D CA -0.215 53.790 54.000 0.009 0.000 1.009 70 D CB 0.338 41.162 40.800 0.039 0.000 1.057 70 D HN 0.594 nan 8.370 nan 0.000 0.509 71 R N 1.221 121.729 120.500 0.014 0.000 2.211 71 R HA -0.153 4.187 4.340 0.000 0.000 0.240 71 R C 1.366 177.676 176.300 0.016 0.000 1.144 71 R CA 0.678 56.791 56.100 0.022 0.000 0.992 71 R CB -0.020 30.298 30.300 0.031 0.000 0.869 71 R HN 0.313 nan 8.270 nan 0.000 0.462 72 N N 1.455 120.163 118.700 0.015 0.000 2.039 72 N HA -0.151 4.589 4.740 0.000 0.000 0.193 72 N C 1.951 177.466 175.510 0.008 0.000 1.044 72 N CA 1.685 54.741 53.050 0.010 0.000 0.847 72 N CB -0.248 38.244 38.487 0.008 0.000 1.030 72 N HN 0.386 nan 8.380 nan 0.000 0.422 73 I N -1.373 119.205 120.570 0.012 0.000 2.761 73 I HA -0.040 4.130 4.170 0.000 0.000 0.261 73 I C 1.991 178.111 176.117 0.005 0.000 1.198 73 I CA 0.866 62.167 61.300 0.002 0.000 1.482 73 I CB -0.147 37.850 38.000 -0.004 0.000 1.100 73 I HN -0.052 nan 8.210 nan 0.000 0.445 74 Q N 1.934 121.739 119.800 0.009 0.000 2.020 74 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 74 Q C 2.512 178.522 176.000 0.017 0.000 0.982 74 Q CA 2.393 58.203 55.803 0.011 0.000 0.838 74 Q CB -0.286 28.459 28.738 0.011 0.000 0.899 74 Q HN 0.720 nan 8.270 nan 0.000 0.423 75 A N -0.029 122.800 122.820 0.015 0.000 1.930 75 A HA -0.137 4.183 4.320 0.000 0.000 0.217 75 A C 2.299 179.893 177.584 0.016 0.000 1.175 75 A CA 1.865 53.912 52.037 0.016 0.000 0.627 75 A CB -0.660 18.347 19.000 0.012 0.000 0.815 75 A HN 0.372 nan 8.150 nan 0.000 0.443 76 T N 0.610 115.170 114.554 0.010 0.000 2.639 76 T HA -0.071 4.279 4.350 0.000 0.000 0.261 76 T C 1.836 176.546 174.700 0.016 0.000 1.053 76 T CA 1.468 63.572 62.100 0.007 0.000 1.158 76 T CB -0.425 68.439 68.868 -0.007 0.000 0.863 76 T HN 0.366 nan 8.240 nan 0.000 0.413 77 L N 0.785 122.021 121.223 0.022 0.000 2.079 77 L HA -0.113 4.227 4.340 0.000 0.000 0.210 77 L C 2.701 179.611 176.870 0.066 0.000 1.081 77 L CA 1.507 56.373 54.840 0.043 0.000 0.752 77 L CB -0.692 41.396 42.059 0.048 0.000 0.896 77 L HN 0.390 nan 8.230 nan 0.000 0.433 78 E N -0.313 119.921 120.200 0.057 0.000 2.072 78 E HA -0.186 4.164 4.350 0.000 0.000 0.190 78 E C 2.361 178.999 176.600 0.064 0.000 0.982 78 E CA 1.329 57.771 56.400 0.071 0.000 0.803 78 E CB -0.005 29.725 29.700 0.049 0.000 0.755 78 E HN 0.369 nan 8.360 nan 0.000 0.453 79 S N 1.254 116.979 115.700 0.041 0.000 2.351 79 S HA -0.242 4.228 4.470 0.000 0.000 0.220 79 S C 1.772 176.387 174.600 0.025 0.000 1.035 79 S CA 1.358 59.575 58.200 0.028 0.000 1.031 79 S CB -0.230 62.980 63.200 0.017 0.000 0.928 79 S HN 0.210 nan 8.310 nan 0.000 0.433 80 Q N 0.336 120.149 119.800 0.023 0.000 2.576 80 Q HA 0.064 4.404 4.340 0.000 0.000 0.219 80 Q C 0.451 176.459 176.000 0.014 0.000 0.976 80 Q CA 0.526 56.336 55.803 0.011 0.000 0.977 80 Q CB -0.201 28.544 28.738 0.011 0.000 0.988 80 Q HN 0.569 nan 8.270 nan 0.000 0.555 81 K N -0.892 119.534 120.400 0.044 0.000 3.104 81 K HA -0.318 4.002 4.320 0.000 0.000 0.285 81 K C 0.967 177.631 176.600 0.106 0.000 1.136 81 K CA 1.679 58.006 56.287 0.068 0.000 0.842 81 K CB -1.259 31.220 32.500 -0.035 0.000 1.217 81 K HN 0.359 nan 8.250 nan 0.000 0.467 82 K N -0.398 120.087 120.400 0.142 0.000 2.352 82 K HA 0.261 4.581 4.320 0.000 0.000 0.194 82 K C 1.358 178.150 176.600 0.320 0.000 1.038 82 K CA 0.842 57.243 56.287 0.190 0.000 1.023 82 K CB 0.124 32.681 32.500 0.095 0.000 0.840 82 K HN 0.198 nan 8.250 nan 0.000 0.519 83 L N 0.181 121.562 121.223 0.263 0.000 2.546 83 L HA 0.389 4.729 4.340 0.000 0.000 0.185 83 L C 0.211 177.144 176.870 0.105 0.000 1.247 83 L CA 1.197 56.139 54.840 0.170 0.000 0.848 83 L CB 0.167 42.282 42.059 0.093 0.000 1.133 83 L HN 0.232 nan 8.230 nan 0.000 0.504 84 N N 0.635 119.383 118.700 0.080 0.000 2.558 84 N HA 0.056 4.796 4.740 0.000 0.000 0.281 84 N C 1.011 176.513 175.510 -0.013 0.000 1.219 84 N CA 0.083 53.117 53.050 -0.027 0.000 0.942 84 N CB 0.001 38.479 38.487 -0.016 0.000 1.241 84 N HN 0.694 nan 8.380 nan 0.000 0.511 85 W N -1.186 120.133 121.300 0.032 0.000 2.476 85 W HA 0.159 4.819 4.660 0.000 0.000 0.281 85 W C 0.472 177.021 176.519 0.050 0.000 1.230 85 W CA -0.238 57.128 57.345 0.035 0.000 1.287 85 W CB -0.864 28.616 29.460 0.032 0.000 1.108 85 W HN 0.024 nan 8.180 nan 0.000 0.567 86 C N 4.035 122.825 119.300 -0.850 0.000 2.566 86 C HA 0.565 5.025 4.460 0.000 0.000 0.393 86 C C 2.217 177.063 174.990 -0.240 0.000 1.309 86 C CA 0.907 59.537 59.018 -0.646 0.000 1.801 86 C CB 0.304 27.373 27.740 -1.118 0.000 2.493 86 C HN 0.523 nan 8.230 nan 0.000 0.575 87 R N 3.305 123.772 120.500 -0.055 0.000 2.240 87 R HA 0.049 4.389 4.340 0.000 0.000 0.203 87 R C 1.456 177.732 176.300 -0.040 0.000 1.011 87 R CA 1.270 57.355 56.100 -0.025 0.000 1.007 87 R CB -0.463 29.856 30.300 0.031 0.000 0.911 87 R HN 0.892 nan 8.270 nan 0.000 0.468 88 E N -0.306 119.862 120.200 -0.054 0.000 2.481 88 E HA 0.113 4.463 4.350 0.000 0.000 0.195 88 E C -0.034 176.531 176.600 -0.059 0.000 1.047 88 E CA 0.354 56.731 56.400 -0.039 0.000 0.867 88 E CB 0.273 29.959 29.700 -0.024 0.000 0.858 88 E HN 0.312 nan 8.360 nan 0.000 0.513 89 V N 0.645 120.502 119.914 -0.095 0.000 2.962 89 V HA 0.359 4.479 4.120 0.000 0.000 0.313 89 V C -0.484 175.553 176.094 -0.095 0.000 1.099 89 V CA -1.098 61.145 62.300 -0.096 0.000 0.971 89 V CB 2.299 34.044 31.823 -0.131 0.000 1.028 89 V HN -0.093 nan 8.190 nan 0.000 0.430 90 R N 2.658 123.114 120.500 -0.073 0.000 2.678 90 R HA 0.306 4.646 4.340 0.000 0.000 0.264 90 R C 0.349 176.600 176.300 -0.081 0.000 0.995 90 R CA 1.307 57.365 56.100 -0.069 0.000 1.098 90 R CB 0.095 30.359 30.300 -0.060 0.000 0.949 90 R HN 0.923 nan 8.270 nan 0.000 0.422 91 K N 3.274 123.631 120.400 -0.072 0.000 2.237 91 K HA 0.342 4.662 4.320 0.000 0.000 0.270 91 K C -0.134 176.424 176.600 -0.071 0.000 1.015 91 K CA -0.158 56.087 56.287 -0.070 0.000 0.949 91 K CB 0.275 32.742 32.500 -0.055 0.000 0.976 91 K HN 0.483 nan 8.250 nan 0.000 0.472 92 L N 1.070 122.256 121.223 -0.061 0.000 2.330 92 L HA 0.748 5.088 4.340 0.000 0.000 0.271 92 L C -0.077 176.756 176.870 -0.062 0.000 1.013 92 L CA -1.436 53.370 54.840 -0.057 0.000 0.816 92 L CB 2.004 44.049 42.059 -0.024 0.000 1.287 92 L HN 0.651 nan 8.230 nan 0.000 0.435 93 V N -0.493 119.368 119.914 -0.088 0.000 2.638 93 V HA 0.792 4.912 4.120 0.000 0.000 0.306 93 V C -0.186 175.849 176.094 -0.099 0.000 1.052 93 V CA -0.675 61.562 62.300 -0.105 0.000 0.885 93 V CB 1.625 33.344 31.823 -0.174 0.000 0.999 93 V HN 0.818 nan 8.190 nan 0.000 0.424 94 A N 6.723 129.500 122.820 -0.071 0.000 2.350 94 A HA 0.668 4.988 4.320 0.000 0.000 0.293 94 A C 0.073 177.611 177.584 -0.077 0.000 1.231 94 A CA -0.478 51.528 52.037 -0.051 0.000 0.883 94 A CB -0.277 18.710 19.000 -0.022 0.000 1.133 94 A HN 1.002 nan 8.150 nan 0.000 0.533 95 L N 2.477 123.649 121.223 -0.085 0.000 2.397 95 L HA 0.169 4.509 4.340 0.000 0.000 0.271 95 L C 0.571 177.422 176.870 -0.033 0.000 1.148 95 L CA -0.259 54.526 54.840 -0.093 0.000 0.825 95 L CB 0.592 42.584 42.059 -0.111 0.000 1.117 95 L HN 0.677 nan 8.230 nan 0.000 0.456 96 K N 1.627 122.013 120.400 -0.023 0.000 2.382 96 K HA 0.259 4.579 4.320 0.000 0.000 0.275 96 K C -0.461 176.173 176.600 0.057 0.000 1.009 96 K CA 0.168 56.477 56.287 0.037 0.000 0.970 96 K CB 0.608 33.121 32.500 0.021 0.000 0.934 96 K HN 0.549 nan 8.250 nan 0.000 0.479 97 T N 2.008 116.653 114.554 0.152 0.000 2.952 97 T HA 0.209 4.559 4.350 0.000 0.000 0.305 97 T C -0.842 173.998 174.700 0.232 0.000 1.064 97 T CA -1.146 61.046 62.100 0.153 0.000 1.008 97 T CB 0.966 69.922 68.868 0.148 0.000 1.078 97 T HN 0.433 nan 8.240 nan 0.000 0.459 98 N N 1.682 120.423 118.700 0.069 0.000 2.365 98 N HA 0.172 4.912 4.740 0.000 0.000 0.265 98 N C 0.971 176.637 175.510 0.261 0.000 1.288 98 N CA 0.159 53.250 53.050 0.068 0.000 0.869 98 N CB 0.406 38.825 38.487 -0.112 0.000 1.071 98 N HN 0.911 nan 8.380 nan 0.000 0.480 99 G N 0.809 109.676 108.800 0.113 0.000 3.709 99 G HA2 -0.012 3.948 3.960 0.000 0.000 0.272 99 G HA3 -0.012 3.948 3.960 0.000 0.000 0.272 99 G C 0.170 175.150 174.900 0.133 0.000 1.259 99 G CA -0.489 44.667 45.100 0.092 0.000 1.512 99 G HN 0.579 nan 8.290 nan 0.000 0.625 100 D N -0.754 119.781 120.400 0.225 0.000 2.395 100 D HA 0.201 4.841 4.640 0.000 0.000 0.226 100 D C 1.595 178.047 176.300 0.253 0.000 1.146 100 D CA -0.299 53.822 54.000 0.201 0.000 0.830 100 D CB -0.228 40.716 40.800 0.239 0.000 0.958 100 D HN 0.348 nan 8.370 nan 0.000 0.501 101 G N 1.007 109.945 108.800 0.229 0.000 2.184 101 G HA2 -0.373 3.587 3.960 0.000 0.000 0.264 101 G HA3 -0.373 3.587 3.960 0.000 0.000 0.264 101 G C 0.662 175.650 174.900 0.147 0.000 0.975 101 G CA 0.314 45.534 45.100 0.200 0.000 0.642 101 G HN 0.544 nan 8.290 nan 0.000 0.536 102 N N -0.014 118.751 118.700 0.108 0.000 2.234 102 N HA 0.075 4.815 4.740 0.000 0.000 0.227 102 N C 2.311 177.668 175.510 -0.255 0.000 1.151 102 N CA 0.514 53.442 53.050 -0.204 0.000 0.865 102 N CB -0.197 38.002 38.487 -0.480 0.000 1.066 102 N HN 0.594 nan 8.380 nan 0.000 0.515 103 C N -0.338 119.030 119.300 0.113 0.000 2.391 103 C HA -0.148 4.312 4.460 0.000 0.000 0.276 103 C C 2.624 177.662 174.990 0.080 0.000 1.217 103 C CA 0.029 59.197 59.018 0.249 0.000 1.766 103 C CB -1.689 26.301 27.740 0.415 0.000 2.046 103 C HN 0.476 nan 8.230 nan 0.000 0.475 104 L N 0.328 121.526 121.223 -0.041 0.000 1.997 104 L HA -0.222 4.118 4.340 0.000 0.000 0.216 104 L C 2.717 179.377 176.870 -0.349 0.000 1.074 104 L CA 2.464 57.014 54.840 -0.484 0.000 0.763 104 L CB -0.486 41.192 42.059 -0.635 0.000 0.890 104 L HN 0.302 nan 8.230 nan 0.000 0.434 105 M N -1.009 118.410 119.600 -0.302 0.000 2.132 105 M HA -0.152 4.328 4.480 0.000 0.000 0.263 105 M C 2.270 178.488 176.300 -0.137 0.000 1.065 105 M CA 1.359 56.510 55.300 -0.249 0.000 1.122 105 M CB -1.846 30.592 32.600 -0.269 0.000 1.365 105 M HN 0.349 nan 8.290 nan 0.000 0.411 106 H N 0.445 119.482 119.070 -0.055 0.000 2.319 106 H HA -0.027 4.529 4.556 0.000 0.000 0.299 106 H C 2.166 177.471 175.328 -0.039 0.000 1.092 106 H CA 1.960 57.993 56.048 -0.025 0.000 1.302 106 H CB -0.723 29.049 29.762 0.015 0.000 1.373 106 H HN 0.380 nan 8.280 nan 0.000 0.497 107 A N 0.416 123.283 122.820 0.078 0.000 1.877 107 A HA -0.163 4.157 4.320 0.000 0.000 0.216 107 A C 2.657 180.222 177.584 -0.032 0.000 1.186 107 A CA 2.228 54.281 52.037 0.027 0.000 0.620 107 A CB -0.953 18.069 19.000 0.037 0.000 0.822 107 A HN 0.458 nan 8.150 nan 0.000 0.443 108 T N -0.433 114.042 114.554 -0.131 0.000 2.652 108 T HA -0.165 4.185 4.350 0.000 0.000 0.267 108 T C 2.256 176.804 174.700 -0.252 0.000 1.039 108 T CA 1.810 63.780 62.100 -0.216 0.000 1.153 108 T CB -0.491 68.202 68.868 -0.292 0.000 0.863 108 T HN 0.488 nan 8.240 nan 0.000 0.428 109 S N 0.480 116.071 115.700 -0.181 0.000 2.383 109 S HA -0.178 4.292 4.470 0.000 0.000 0.229 109 S C 2.201 176.774 174.600 -0.045 0.000 1.030 109 S CA 1.293 59.419 58.200 -0.123 0.000 1.002 109 S CB -0.348 62.951 63.200 0.165 0.000 0.829 109 S HN 0.496 nan 8.310 nan 0.000 0.467 110 Q N -0.875 118.920 119.800 -0.009 0.000 1.993 110 Q HA -0.158 4.182 4.340 0.000 0.000 0.202 110 Q C 1.905 177.870 176.000 -0.057 0.000 0.984 110 Q CA 1.863 57.661 55.803 -0.008 0.000 0.837 110 Q CB -0.493 28.238 28.738 -0.011 0.000 0.902 110 Q HN 0.749 nan 8.270 nan 0.000 0.423 111 Y N 0.852 121.047 120.300 -0.175 0.000 2.096 111 Y HA -0.340 4.210 4.550 0.000 0.000 0.278 111 Y C 2.160 177.912 175.900 -0.247 0.000 1.192 111 Y CA 2.008 59.992 58.100 -0.194 0.000 1.143 111 Y CB -0.005 38.334 38.460 -0.202 0.000 0.963 111 Y HN 0.115 nan 8.280 nan 0.000 0.505 112 M N -2.817 116.660 119.600 -0.205 0.000 2.357 112 M HA -0.151 4.329 4.480 0.000 0.000 0.266 112 M C 0.951 177.127 176.300 -0.207 0.000 1.095 112 M CA 1.008 56.053 55.300 -0.425 0.000 1.156 112 M CB 0.011 31.904 32.600 -1.177 0.000 1.365 112 M HN 0.327 nan 8.290 nan 0.000 0.447 113 W N -1.089 120.197 121.300 -0.023 0.000 2.592 113 W HA 0.435 5.095 4.660 0.000 0.000 0.306 113 W C 1.358 177.848 176.519 -0.048 0.000 0.991 113 W CA 0.657 57.979 57.345 -0.039 0.000 1.430 113 W CB -0.171 29.276 29.460 -0.022 0.000 1.017 113 W HN 0.441 nan 8.180 nan 0.000 0.557 114 G N 0.732 109.611 108.800 0.132 0.000 2.336 114 G HA2 -0.324 3.636 3.960 0.000 0.000 0.233 114 G HA3 -0.324 3.636 3.960 0.000 0.000 0.233 114 G C 0.424 175.391 174.900 0.111 0.000 1.053 114 G CA 0.451 45.600 45.100 0.083 0.000 0.625 114 G HN 0.105 nan 8.290 nan 0.000 0.511 115 V N 0.065 120.073 119.914 0.157 0.000 3.882 115 V HA 0.789 4.909 4.120 0.000 0.000 0.271 115 V C 1.181 177.304 176.094 0.049 0.000 1.026 115 V CA 1.312 63.669 62.300 0.095 0.000 0.841 115 V CB 1.678 33.568 31.823 0.111 0.000 1.206 115 V HN 0.627 nan 8.190 nan 0.000 0.404 116 Q N -0.605 119.200 119.800 0.008 0.000 1.906 116 Q HA 0.176 4.516 4.340 0.000 0.000 0.199 116 Q C -0.118 175.981 176.000 0.166 0.000 0.816 116 Q CA 0.587 56.396 55.803 0.010 0.000 0.951 116 Q CB -0.040 28.573 28.738 -0.209 0.000 1.246 116 Q HN 0.955 nan 8.270 nan 0.000 0.407 117 D N -0.103 120.403 120.400 0.177 0.000 2.751 117 D HA -0.177 4.463 4.640 0.000 0.000 0.233 117 D C 0.608 177.039 176.300 0.217 0.000 1.149 117 D CA 1.668 55.787 54.000 0.198 0.000 0.682 117 D CB -0.682 40.229 40.800 0.185 0.000 1.068 117 D HN 0.628 nan 8.370 nan 0.000 0.429 118 T N -4.059 110.565 114.554 0.117 0.000 3.035 118 T HA -0.059 4.291 4.350 0.000 0.000 0.268 118 T C 1.345 176.104 174.700 0.098 0.000 1.109 118 T CA 0.935 63.100 62.100 0.109 0.000 1.119 118 T CB 0.085 68.945 68.868 -0.015 0.000 0.900 118 T HN 0.080 nan 8.240 nan 0.000 0.503 119 D N 0.402 120.842 120.400 0.068 0.000 2.349 119 D HA 0.208 4.848 4.640 0.000 0.000 0.224 119 D C 0.601 176.916 176.300 0.025 0.000 1.029 119 D CA -0.028 53.999 54.000 0.045 0.000 0.879 119 D CB -0.091 40.727 40.800 0.030 0.000 0.906 119 D HN 0.069 nan 8.370 nan 0.000 0.528 120 L N -0.935 120.296 121.223 0.013 0.000 4.560 120 L HA -0.236 4.104 4.340 0.000 0.000 0.415 120 L C 1.522 178.370 176.870 -0.037 0.000 1.123 120 L CA 0.215 55.015 54.840 -0.067 0.000 0.991 120 L CB -2.025 39.972 42.059 -0.104 0.000 2.127 120 L HN -0.010 nan 8.230 nan 0.000 0.765 121 V N -1.167 118.761 119.914 0.023 0.000 2.261 121 V HA -0.281 3.839 4.120 0.000 0.000 0.246 121 V C 2.266 178.423 176.094 0.105 0.000 1.047 121 V CA 2.262 64.597 62.300 0.058 0.000 1.015 121 V CB -0.256 31.620 31.823 0.087 0.000 0.642 121 V HN 0.495 nan 8.190 nan 0.000 0.446 122 L N -0.406 120.908 121.223 0.151 0.000 1.970 122 L HA -0.220 4.120 4.340 0.000 0.000 0.212 122 L C 2.805 179.693 176.870 0.030 0.000 1.071 122 L CA 1.957 56.891 54.840 0.156 0.000 0.751 122 L CB -0.456 41.673 42.059 0.117 0.000 0.889 122 L HN 0.250 nan 8.230 nan 0.000 0.432 123 R N 0.388 120.846 120.500 -0.070 0.000 2.113 123 R HA -0.245 4.095 4.340 0.000 0.000 0.244 123 R C 2.129 178.388 176.300 -0.067 0.000 1.142 123 R CA 1.873 57.888 56.100 -0.142 0.000 0.953 123 R CB -0.351 29.777 30.300 -0.286 0.000 0.860 123 R HN 0.107 nan 8.270 nan 0.000 0.438 124 K N -0.457 119.916 120.400 -0.046 0.000 2.002 124 K HA 0.012 4.332 4.320 0.000 0.000 0.209 124 K C 1.951 178.589 176.600 0.062 0.000 1.048 124 K CA 1.806 58.096 56.287 0.005 0.000 0.930 124 K CB -0.585 31.904 32.500 -0.017 0.000 0.714 124 K HN 0.294 nan 8.250 nan 0.000 0.438 125 A N 1.036 123.882 122.820 0.043 0.000 1.986 125 A HA -0.209 4.111 4.320 0.000 0.000 0.220 125 A C 2.096 179.730 177.584 0.084 0.000 1.171 125 A CA 1.492 53.556 52.037 0.045 0.000 0.640 125 A CB -0.688 18.340 19.000 0.047 0.000 0.811 125 A HN 0.343 nan 8.150 nan 0.000 0.451 126 L N -2.090 119.172 121.223 0.064 0.000 1.988 126 L HA -0.117 4.223 4.340 0.000 0.000 0.207 126 L C 2.430 179.325 176.870 0.042 0.000 1.071 126 L CA 2.256 57.113 54.840 0.028 0.000 0.744 126 L CB -0.532 41.516 42.059 -0.020 0.000 0.893 126 L HN 0.480 nan 8.230 nan 0.000 0.433 127 F N 0.959 120.869 119.950 -0.067 0.000 2.069 127 F HA -0.319 4.208 4.527 0.000 0.000 0.298 127 F C 2.938 178.731 175.800 -0.011 0.000 1.113 127 F CA 2.176 60.139 58.000 -0.062 0.000 1.214 127 F CB -0.369 38.583 39.000 -0.080 0.000 0.978 127 F HN 0.307 nan 8.300 nan 0.000 0.474 128 S N -1.707 114.112 115.700 0.198 0.000 2.374 128 S HA -0.287 4.183 4.470 0.000 0.000 0.227 128 S C 2.073 176.759 174.600 0.143 0.000 1.037 128 S CA 1.899 60.183 58.200 0.141 0.000 1.024 128 S CB -1.478 61.786 63.200 0.108 0.000 0.861 128 S HN 0.488 nan 8.310 nan 0.000 0.456 129 T N 0.701 115.373 114.554 0.196 0.000 2.962 129 T HA 0.163 4.513 4.350 0.000 0.000 0.270 129 T C 1.322 175.996 174.700 -0.042 0.000 1.088 129 T CA 0.811 62.982 62.100 0.117 0.000 1.127 129 T CB -0.416 68.527 68.868 0.125 0.000 0.883 129 T HN 0.269 nan 8.240 nan 0.000 0.493 130 L N 0.204 121.355 121.223 -0.119 0.000 2.567 130 L HA 0.390 4.730 4.340 0.000 0.000 0.225 130 L C 2.161 178.887 176.870 -0.240 0.000 1.119 130 L CA 1.040 55.770 54.840 -0.185 0.000 0.871 130 L CB -0.359 41.529 42.059 -0.286 0.000 1.036 130 L HN 0.198 nan 8.230 nan 0.000 0.459 131 K N -0.777 119.454 120.400 -0.281 0.000 2.286 131 K HA 0.186 4.506 4.320 0.000 0.000 0.203 131 K C 1.659 178.208 176.600 -0.084 0.000 1.078 131 K CA 0.824 56.966 56.287 -0.242 0.000 0.957 131 K CB -0.457 31.819 32.500 -0.375 0.000 1.018 131 K HN 0.442 nan 8.250 nan 0.000 0.484 132 E N 0.404 120.582 120.200 -0.036 0.000 2.502 132 E HA 0.089 4.439 4.350 0.000 0.000 0.194 132 E C 0.187 176.761 176.600 -0.044 0.000 1.062 132 E CA 0.173 56.577 56.400 0.006 0.000 0.867 132 E CB 0.615 30.375 29.700 0.100 0.000 0.888 132 E HN 0.333 nan 8.360 nan 0.000 0.510 133 T N -0.072 114.439 114.554 -0.072 0.000 2.887 133 T HA 0.111 4.461 4.350 0.000 0.000 0.292 133 T C -1.397 173.299 174.700 -0.007 0.000 1.087 133 T CA -0.835 61.211 62.100 -0.090 0.000 1.009 133 T CB 1.532 70.276 68.868 -0.206 0.000 1.203 133 T HN -0.180 nan 8.240 nan 0.000 0.518 134 D N 1.259 121.651 120.400 -0.013 0.000 2.346 134 D HA 0.172 4.812 4.640 0.000 0.000 0.267 134 D C 1.192 177.544 176.300 0.087 0.000 1.320 134 D CA 0.590 54.592 54.000 0.004 0.000 0.951 134 D CB 0.602 41.367 40.800 -0.058 0.000 1.079 134 D HN 0.399 nan 8.370 nan 0.000 0.509 135 T N 2.872 117.514 114.554 0.147 0.000 2.881 135 T HA -0.183 4.167 4.350 0.000 0.000 0.270 135 T C 2.186 176.937 174.700 0.086 0.000 1.068 135 T CA 1.643 63.910 62.100 0.279 0.000 1.131 135 T CB -0.087 69.000 68.868 0.364 0.000 0.871 135 T HN 0.594 nan 8.240 nan 0.000 0.479 136 R N 1.960 122.439 120.500 -0.035 0.000 2.290 136 R HA -0.354 3.986 4.340 0.000 0.000 0.232 136 R C 2.056 178.270 176.300 -0.143 0.000 1.110 136 R CA 2.910 58.937 56.100 -0.122 0.000 0.871 136 R CB -1.924 28.291 30.300 -0.141 0.000 0.964 136 R HN 0.551 nan 8.270 nan 0.000 0.410 137 N N -0.680 117.906 118.700 -0.191 0.000 2.120 137 N HA 0.002 4.742 4.740 0.000 0.000 0.188 137 N C 1.753 177.245 175.510 -0.031 0.000 1.024 137 N CA 1.837 54.773 53.050 -0.189 0.000 0.852 137 N CB -0.266 37.927 38.487 -0.489 0.000 1.003 137 N HN 0.614 nan 8.380 nan 0.000 0.424 138 F N 0.902 120.956 119.950 0.172 0.000 2.069 138 F HA -0.195 4.332 4.527 0.000 0.000 0.298 138 F C 2.765 178.433 175.800 -0.220 0.000 1.113 138 F CA 1.532 59.601 58.000 0.116 0.000 1.214 138 F CB -0.689 38.491 39.000 0.300 0.000 0.978 138 F HN 0.102 nan 8.300 nan 0.000 0.474 139 K N 0.626 120.712 120.400 -0.524 0.000 2.059 139 K HA -0.275 4.045 4.320 0.000 0.000 0.212 139 K C 1.820 178.202 176.600 -0.364 0.000 1.050 139 K CA 2.077 57.708 56.287 -1.094 0.000 0.927 139 K CB -2.087 29.727 32.500 -1.143 0.000 0.714 139 K HN 0.453 nan 8.250 nan 0.000 0.447 140 F N 1.367 121.127 119.950 -0.317 0.000 2.026 140 F HA -0.263 4.264 4.527 0.000 0.000 0.296 140 F C 2.710 178.412 175.800 -0.163 0.000 1.133 140 F CA 2.166 60.042 58.000 -0.207 0.000 1.188 140 F CB 0.045 38.951 39.000 -0.157 0.000 0.968 140 F HN 0.196 nan 8.300 nan 0.000 0.476 141 R N 0.193 120.585 120.500 -0.179 0.000 2.127 141 R HA -0.247 4.093 4.340 0.000 0.000 0.238 141 R C 2.299 178.479 176.300 -0.200 0.000 1.134 141 R CA 1.679 57.620 56.100 -0.265 0.000 0.975 141 R CB -1.315 28.906 30.300 -0.133 0.000 0.865 141 R HN 0.695 nan 8.270 nan 0.000 0.447 142 W N 2.640 123.712 121.300 -0.380 0.000 2.355 142 W HA -0.234 4.426 4.660 0.000 0.000 0.309 142 W C 1.423 177.768 176.519 -0.289 0.000 1.206 142 W CA 1.351 58.506 57.345 -0.317 0.000 1.284 142 W CB -0.177 29.172 29.460 -0.184 0.000 1.145 142 W HN 0.161 nan 8.180 nan 0.000 0.502 143 Q N 0.555 119.849 119.800 -0.844 0.000 1.975 143 Q HA -0.288 4.052 4.340 0.000 0.000 0.205 143 Q C 2.483 178.142 176.000 -0.568 0.000 0.990 143 Q CA 1.973 57.180 55.803 -0.993 0.000 0.845 143 Q CB -0.913 27.465 28.738 -0.600 0.000 0.913 143 Q HN 0.228 nan 8.270 nan 0.000 0.420 144 L N 1.034 121.963 121.223 -0.491 0.000 2.034 144 L HA -0.300 4.040 4.340 0.000 0.000 0.217 144 L C 2.252 178.971 176.870 -0.251 0.000 1.077 144 L CA 2.212 56.816 54.840 -0.394 0.000 0.769 144 L CB -0.725 40.989 42.059 -0.575 0.000 0.890 144 L HN 0.440 nan 8.230 nan 0.000 0.435 145 E N -1.052 119.024 120.200 -0.207 0.000 2.230 145 E HA -0.145 4.205 4.350 0.000 0.000 0.192 145 E C 2.153 178.649 176.600 -0.173 0.000 0.987 145 E CA 0.911 57.239 56.400 -0.120 0.000 0.841 145 E CB 0.128 29.855 29.700 0.044 0.000 0.783 145 E HN 0.579 nan 8.360 nan 0.000 0.481 146 S N 0.195 115.674 115.700 -0.369 0.000 2.447 146 S HA -0.090 4.380 4.470 0.000 0.000 0.233 146 S C 1.917 176.419 174.600 -0.164 0.000 1.006 146 S CA 0.560 58.510 58.200 -0.417 0.000 0.957 146 S CB -0.314 62.281 63.200 -1.007 0.000 0.773 146 S HN 0.304 nan 8.310 nan 0.000 0.507 147 L N 0.950 122.106 121.223 -0.112 0.000 2.068 147 L HA 0.063 4.403 4.340 0.000 0.000 0.204 147 L C 3.336 180.179 176.870 -0.045 0.000 1.076 147 L CA 1.334 56.162 54.840 -0.020 0.000 0.753 147 L CB -0.970 41.086 42.059 -0.005 0.000 0.910 147 L HN 0.502 nan 8.230 nan 0.000 0.439 148 K N 0.356 120.711 120.400 -0.074 0.000 2.281 148 K HA -0.119 4.201 4.320 0.000 0.000 0.203 148 K C 1.311 177.876 176.600 -0.058 0.000 1.046 148 K CA 1.566 57.810 56.287 -0.070 0.000 0.938 148 K CB -0.900 31.544 32.500 -0.092 0.000 0.737 148 K HN 0.568 nan 8.250 nan 0.000 0.458 149 S N -1.943 113.726 115.700 -0.053 0.000 2.062 149 S HA 0.524 4.994 4.470 0.000 0.000 0.163 149 S C 0.558 175.152 174.600 -0.009 0.000 1.612 149 S CA 0.221 58.402 58.200 -0.032 0.000 1.251 149 S CB 0.953 64.134 63.200 -0.032 0.000 1.174 149 S HN 0.686 nan 8.310 nan 0.000 0.428 150 Q N -0.174 119.622 119.800 -0.006 0.000 2.113 150 Q HA 0.667 5.007 4.340 0.000 0.000 0.225 150 Q C 0.518 176.521 176.000 0.004 0.000 0.786 150 Q CA 1.320 57.129 55.803 0.010 0.000 0.989 150 Q CB -0.890 27.860 28.738 0.021 0.000 1.174 150 Q HN 1.813 nan 8.270 nan 0.000 0.470 163 N N 0.291 119.026 118.700 0.059 0.000 3.112 163 N HA 0.410 5.150 4.740 0.000 0.000 0.270 163 N C 0.531 176.323 175.510 0.470 0.000 1.385 163 N CA -0.199 52.972 53.050 0.202 0.000 0.986 163 N CB -0.666 37.927 38.487 0.177 0.000 1.261 163 N HN 0.540 nan 8.380 nan 0.000 0.495 164 W N 0.269 121.620 121.300 0.086 0.000 2.161 164 W HA -0.127 4.533 4.660 0.000 0.000 0.306 164 W C 1.331 177.969 176.519 0.198 0.000 1.069 164 W CA 0.543 57.960 57.345 0.120 0.000 1.145 164 W CB 0.020 29.513 29.460 0.056 0.000 1.197 164 W HN 0.419 nan 8.180 nan 0.000 0.463 165 N N 1.024 119.969 118.700 0.409 0.000 2.314 165 N HA -0.188 4.552 4.740 0.000 0.000 0.191 165 N C 0.780 176.472 175.510 0.302 0.000 1.007 165 N CA 1.859 55.087 53.050 0.297 0.000 0.883 165 N CB -0.767 37.845 38.487 0.208 0.000 0.969 165 N HN 0.307 nan 8.380 nan 0.000 0.441 166 D N 0.390 120.959 120.400 0.281 0.000 2.091 166 D HA -0.116 4.524 4.640 0.000 0.000 0.199 166 D C 1.984 178.421 176.300 0.229 0.000 0.980 166 D CA 1.656 55.790 54.000 0.223 0.000 0.831 166 D CB -0.625 40.291 40.800 0.194 0.000 0.987 166 D HN 0.549 nan 8.370 nan 0.000 0.460 167 E N 1.489 121.863 120.200 0.290 0.000 2.150 167 E HA -0.142 4.208 4.350 0.000 0.000 0.193 167 E C 1.735 178.468 176.600 0.222 0.000 0.985 167 E CA 0.841 57.402 56.400 0.268 0.000 0.814 167 E CB -1.561 28.356 29.700 0.362 0.000 0.752 167 E HN 0.524 nan 8.360 nan 0.000 0.466 168 W N 1.270 122.631 121.300 0.100 0.000 2.436 168 W HA -0.113 4.547 4.660 0.000 0.000 0.284 168 W C 0.890 177.374 176.519 -0.059 0.000 1.225 168 W CA 1.530 58.843 57.345 -0.053 0.000 1.271 168 W CB -0.016 29.455 29.460 0.018 0.000 1.114 168 W HN 0.267 nan 8.180 nan 0.000 0.559 169 D N 0.555 121.037 120.400 0.136 0.000 2.149 169 D HA -0.235 4.405 4.640 0.000 0.000 0.198 169 D C 1.703 177.952 176.300 -0.085 0.000 0.990 169 D CA 1.681 55.694 54.000 0.022 0.000 0.839 169 D CB -0.672 40.194 40.800 0.110 0.000 0.948 169 D HN 0.246 nan 8.370 nan 0.000 0.460 170 N N 0.507 119.178 118.700 -0.049 0.000 2.120 170 N HA -0.129 4.611 4.740 0.000 0.000 0.188 170 N C 1.939 177.365 175.510 -0.140 0.000 1.024 170 N CA 0.940 53.959 53.050 -0.053 0.000 0.852 170 N CB -0.341 38.146 38.487 -0.000 0.000 1.003 170 N HN 0.144 nan 8.380 nan 0.000 0.424 171 L N 0.513 121.553 121.223 -0.306 0.000 1.994 171 L HA -0.137 4.203 4.340 0.000 0.000 0.208 171 L C 2.330 179.019 176.870 -0.301 0.000 1.071 171 L CA 1.415 56.022 54.840 -0.388 0.000 0.745 171 L CB -0.794 40.767 42.059 -0.829 0.000 0.892 171 L HN 0.294 nan 8.230 nan 0.000 0.431 172 I N -0.833 119.426 120.570 -0.519 0.000 2.248 172 I HA -0.305 3.865 4.170 0.000 0.000 0.248 172 I C 2.987 179.052 176.117 -0.085 0.000 1.107 172 I CA 1.901 62.979 61.300 -0.370 0.000 1.373 172 I CB -1.190 36.565 38.000 -0.409 0.000 1.055 172 I HN 0.154 nan 8.210 nan 0.000 0.418 173 K N 1.630 122.007 120.400 -0.039 0.000 2.026 173 K HA -0.049 4.271 4.320 0.000 0.000 0.208 173 K C 1.930 178.579 176.600 0.081 0.000 1.048 173 K CA 2.126 58.466 56.287 0.089 0.000 0.929 173 K CB -1.141 31.379 32.500 0.035 0.000 0.713 173 K HN 0.462 nan 8.250 nan 0.000 0.439 174 M N 0.094 119.695 119.600 0.002 0.000 2.213 174 M HA -0.036 4.444 4.480 0.000 0.000 0.263 174 M C 2.640 178.874 176.300 -0.111 0.000 1.062 174 M CA 1.322 56.595 55.300 -0.044 0.000 1.105 174 M CB -0.247 32.324 32.600 -0.048 0.000 1.385 174 M HN 0.463 nan 8.290 nan 0.000 0.417 175 A N -0.270 122.498 122.820 -0.088 0.000 2.172 175 A HA -0.039 4.281 4.320 0.000 0.000 0.216 175 A C 1.369 179.009 177.584 0.094 0.000 1.154 175 A CA 0.621 52.602 52.037 -0.093 0.000 0.701 175 A CB -0.489 18.506 19.000 -0.008 0.000 0.789 175 A HN 0.424 nan 8.150 nan 0.000 0.465 176 S N -0.999 114.735 115.700 0.057 0.000 2.573 176 S HA 0.143 4.613 4.470 0.000 0.000 0.277 176 S C 1.505 175.885 174.600 -0.367 0.000 1.346 176 S CA 0.542 58.422 58.200 -0.532 0.000 1.034 176 S CB 0.808 63.722 63.200 -0.477 0.000 0.879 176 S HN 0.550 nan 8.310 nan 0.000 0.528 177 T N 1.640 115.917 114.554 -0.462 0.000 3.035 177 T HA -0.020 4.330 4.350 0.000 0.000 0.268 177 T C 0.461 175.137 174.700 -0.039 0.000 1.109 177 T CA 1.146 63.098 62.100 -0.246 0.000 1.119 177 T CB -0.804 67.925 68.868 -0.231 0.000 0.900 177 T HN 0.854 nan 8.240 nan 0.000 0.503 178 D N 0.993 121.327 120.400 -0.111 0.000 2.377 178 D HA 0.239 4.879 4.640 0.000 0.000 0.245 178 D C 0.307 176.618 176.300 0.017 0.000 1.196 178 D CA -0.364 53.616 54.000 -0.033 0.000 0.962 178 D CB 0.094 40.847 40.800 -0.077 0.000 1.127 178 D HN 0.096 nan 8.370 nan 0.000 0.471 179 T N -0.737 113.816 114.554 -0.003 0.000 2.918 179 T HA 0.471 4.821 4.350 0.000 0.000 0.302 179 T C -2.133 172.561 174.700 -0.011 0.000 1.045 179 T CA -1.055 61.035 62.100 -0.017 0.000 1.114 179 T CB 0.285 69.124 68.868 -0.048 0.000 0.965 179 T HN 0.415 nan 8.240 nan 0.000 0.540 188 Y N -0.058 120.237 120.300 -0.009 0.000 2.644 188 Y HA 0.623 5.173 4.550 -0.000 0.000 0.338 188 Y C -0.421 175.460 175.900 -0.033 0.000 1.119 188 Y CA -1.374 56.707 58.100 -0.032 0.000 1.060 188 Y CB 1.860 40.296 38.460 -0.040 0.000 1.294 188 Y HN 0.255 nan 8.280 nan 0.000 0.472 189 N N 0.990 119.775 118.700 0.141 0.000 2.497 189 N HA 0.103 4.843 4.740 0.000 0.000 0.268 189 N C -0.964 174.563 175.510 0.028 0.000 1.171 189 N CA 0.140 53.217 53.050 0.045 0.000 0.948 189 N CB 1.081 39.562 38.487 -0.009 0.000 1.069 189 N HN 0.506 nan 8.380 nan 0.000 0.460 190 S N 2.583 118.315 115.700 0.052 0.000 2.533 190 S HA 0.160 4.630 4.470 0.000 0.000 0.282 190 S C 0.877 175.503 174.600 0.043 0.000 1.304 190 S CA -0.400 57.852 58.200 0.087 0.000 1.063 190 S CB 0.614 63.891 63.200 0.129 0.000 0.881 190 S HN 0.305 nan 8.310 nan 0.000 0.493 191 L N 2.206 123.453 121.223 0.040 0.000 2.469 191 L HA 0.564 4.904 4.340 0.000 0.000 0.253 191 L C 0.637 177.636 176.870 0.215 0.000 1.143 191 L CA -0.435 54.399 54.840 -0.010 0.000 0.804 191 L CB 0.624 42.593 42.059 -0.151 0.000 1.214 191 L HN 0.680 nan 8.230 nan 0.000 0.476 192 E N -0.872 119.570 120.200 0.403 0.000 2.433 192 E HA 0.148 4.498 4.350 0.000 0.000 0.273 192 E C 0.256 176.964 176.600 0.180 0.000 0.950 192 E CA -0.500 56.043 56.400 0.239 0.000 0.796 192 E CB 1.491 31.275 29.700 0.141 0.000 1.330 192 E HN 0.666 nan 8.360 nan 0.000 0.455 193 E N 0.890 121.201 120.200 0.186 0.000 2.149 193 E HA -0.311 4.039 4.350 0.000 0.000 0.215 193 E C 1.823 178.700 176.600 0.463 0.000 1.055 193 E CA 2.175 58.759 56.400 0.306 0.000 0.870 193 E CB -0.726 29.168 29.700 0.324 0.000 0.764 193 E HN 0.505 nan 8.360 nan 0.000 0.463 194 I N 1.546 122.302 120.570 0.310 0.000 2.194 194 I HA -0.258 3.912 4.170 0.000 0.000 0.246 194 I C 2.362 178.405 176.117 -0.123 0.000 1.093 194 I CA 1.955 63.246 61.300 -0.014 0.000 1.355 194 I CB -1.246 36.417 38.000 -0.562 0.000 1.046 194 I HN 0.126 nan 8.210 nan 0.000 0.413 195 H N 0.485 119.509 119.070 -0.078 0.000 2.352 195 H HA -0.080 4.476 4.556 0.000 0.000 0.299 195 H C 2.325 177.573 175.328 -0.133 0.000 1.097 195 H CA 1.642 57.592 56.048 -0.163 0.000 1.311 195 H CB -0.308 29.346 29.762 -0.181 0.000 1.377 195 H HN 0.264 nan 8.280 nan 0.000 0.504 196 I N -0.050 120.518 120.570 -0.004 0.000 2.118 196 I HA -0.317 3.853 4.170 0.000 0.000 0.241 196 I C 2.148 178.265 176.117 0.000 0.000 1.070 196 I CA 1.574 62.758 61.300 -0.194 0.000 1.327 196 I CB -0.476 37.162 38.000 -0.605 0.000 1.034 196 I HN 0.206 nan 8.210 nan 0.000 0.405 197 F N 1.483 121.581 119.950 0.245 0.000 2.154 197 F HA -0.218 4.309 4.527 0.000 0.000 0.301 197 F C 2.310 178.140 175.800 0.051 0.000 1.087 197 F CA 1.584 59.800 58.000 0.360 0.000 1.274 197 F CB -0.211 39.156 39.000 0.611 0.000 1.009 197 F HN -0.228 nan 8.300 nan 0.000 0.485 198 V N 0.369 120.230 119.914 -0.090 0.000 2.323 198 V HA -0.248 3.872 4.120 0.000 0.000 0.244 198 V C 2.436 178.417 176.094 -0.188 0.000 1.041 198 V CA 1.487 63.552 62.300 -0.392 0.000 1.025 198 V CB -0.731 30.730 31.823 -0.603 0.000 0.656 198 V HN 0.399 nan 8.190 nan 0.000 0.451 199 L N 1.281 122.425 121.223 -0.131 0.000 1.997 199 L HA -0.265 4.075 4.340 0.000 0.000 0.216 199 L C 2.751 179.574 176.870 -0.078 0.000 1.074 199 L CA 3.131 57.916 54.840 -0.092 0.000 0.763 199 L CB -1.138 40.834 42.059 -0.146 0.000 0.890 199 L HN 0.713 nan 8.230 nan 0.000 0.434 200 C N -0.131 119.091 119.300 -0.130 0.000 2.419 200 C HA -0.090 4.370 4.460 0.000 0.000 0.281 200 C C 2.383 177.320 174.990 -0.088 0.000 1.336 200 C CA 0.804 59.745 59.018 -0.129 0.000 1.770 200 C CB -1.385 26.270 27.740 -0.142 0.000 1.929 200 C HN 0.579 nan 8.230 nan 0.000 0.509 201 N N 1.111 119.767 118.700 -0.074 0.000 2.376 201 N HA 0.116 4.856 4.740 0.000 0.000 0.177 201 N C 1.701 177.420 175.510 0.348 0.000 1.024 201 N CA 1.325 54.459 53.050 0.139 0.000 0.893 201 N CB -0.191 38.329 38.487 0.055 0.000 0.980 201 N HN 0.638 nan 8.380 nan 0.000 0.439 202 I N 0.973 121.667 120.570 0.206 0.000 2.252 202 I HA -0.194 3.976 4.170 0.000 0.000 0.245 202 I C 1.981 178.255 176.117 0.261 0.000 1.102 202 I CA 0.846 62.311 61.300 0.274 0.000 1.385 202 I CB -0.152 37.984 38.000 0.227 0.000 1.064 202 I HN 0.025 nan 8.210 nan 0.000 0.414 203 L N -0.034 121.275 121.223 0.143 0.000 2.217 203 L HA -0.036 4.304 4.340 0.000 0.000 0.211 203 L C 0.896 177.666 176.870 -0.166 0.000 1.107 203 L CA 0.496 55.367 54.840 0.051 0.000 0.783 203 L CB -0.338 41.690 42.059 -0.052 0.000 0.919 203 L HN 0.242 nan 8.230 nan 0.000 0.442 204 R N 0.091 120.456 120.500 -0.224 0.000 3.423 204 R HA -0.172 4.168 4.340 0.000 0.000 0.271 204 R C 0.022 176.245 176.300 -0.128 0.000 1.093 204 R CA 0.421 56.262 56.100 -0.432 0.000 0.730 204 R CB -1.285 28.532 30.300 -0.804 0.000 1.190 204 R HN 0.343 nan 8.270 nan 0.000 0.437 205 R N -0.050 120.413 120.500 -0.061 0.000 2.522 205 R HA 0.364 4.704 4.340 0.000 0.000 0.283 205 R C -2.787 173.492 176.300 -0.035 0.000 1.074 205 R CA -2.014 54.100 56.100 0.024 0.000 0.925 205 R CB 1.690 32.031 30.300 0.067 0.000 1.205 205 R HN -0.242 nan 8.270 nan 0.000 0.436 206 P HA 0.018 nan 4.420 nan 0.000 0.267 206 P C -0.780 176.486 177.300 -0.056 0.000 1.195 206 P CA 0.309 63.401 63.100 -0.014 0.000 0.773 206 P CB 0.462 32.181 31.700 0.032 0.000 0.837 207 I N 2.724 123.269 120.570 -0.041 0.000 2.503 207 I HA 0.322 4.492 4.170 0.000 0.000 0.282 207 I C 0.212 176.315 176.117 -0.023 0.000 1.059 207 I CA -0.799 60.425 61.300 -0.126 0.000 1.081 207 I CB 1.146 38.993 38.000 -0.254 0.000 1.210 207 I HN 0.267 nan 8.210 nan 0.000 0.450 208 I N 5.806 126.369 120.570 -0.012 0.000 2.488 208 I HA 0.701 4.871 4.170 0.000 0.000 0.299 208 I C -1.178 174.969 176.117 0.050 0.000 0.984 208 I CA -0.425 60.923 61.300 0.081 0.000 1.250 208 I CB 1.914 39.971 38.000 0.095 0.000 1.389 208 I HN 0.213 nan 8.210 nan 0.000 0.488 209 V N 7.018 127.003 119.914 0.119 0.000 2.588 209 V HA 0.438 4.558 4.120 0.000 0.000 0.304 209 V C -0.058 176.121 176.094 0.142 0.000 1.042 209 V CA -0.605 61.766 62.300 0.119 0.000 0.877 209 V CB 1.804 33.700 31.823 0.122 0.000 0.996 209 V HN 0.516 nan 8.190 nan 0.000 0.425 210 I N 4.563 125.212 120.570 0.132 0.000 2.330 210 I HA 0.592 4.762 4.170 0.000 0.000 0.289 210 I C 0.449 176.640 176.117 0.123 0.000 1.001 210 I CA 0.279 61.657 61.300 0.130 0.000 1.193 210 I CB 1.075 39.148 38.000 0.121 0.000 1.345 210 I HN 0.830 nan 8.210 nan 0.000 0.461 211 S N 5.053 120.824 115.700 0.119 0.000 2.911 211 S HA 0.682 5.152 4.470 0.000 0.000 0.319 211 S C -0.761 173.887 174.600 0.080 0.000 1.154 211 S CA -0.761 57.509 58.200 0.115 0.000 0.857 211 S CB 2.211 65.502 63.200 0.152 0.000 1.279 211 S HN 0.432 nan 8.310 nan 0.000 0.593 229 V N -1.331 118.584 119.914 0.001 0.000 3.471 229 V HA 0.411 4.531 4.120 0.000 0.000 0.258 229 V C 1.441 177.606 176.094 0.118 0.000 1.192 229 V CA 0.411 62.724 62.300 0.021 0.000 1.116 229 V CB -0.121 31.577 31.823 -0.209 0.000 0.792 229 V HN 0.646 nan 8.190 nan 0.000 0.459 230 G N 0.388 109.252 108.800 0.107 0.000 2.225 230 G HA2 0.468 4.428 3.960 0.000 0.000 0.245 230 G HA3 0.468 4.428 3.960 0.000 0.000 0.245 230 G C 0.267 175.339 174.900 0.287 0.000 1.249 230 G CA 0.861 46.063 45.100 0.170 0.000 0.919 230 G HN 1.227 nan 8.290 nan 0.000 0.486 231 G N 0.797 109.785 108.800 0.313 0.000 2.367 231 G HA2 0.337 4.297 3.960 0.000 0.000 0.272 231 G HA3 0.337 4.297 3.960 0.000 0.000 0.272 231 G C -1.295 173.800 174.900 0.325 0.000 1.271 231 G CA -0.908 44.382 45.100 0.318 0.000 0.893 231 G HN 0.783 nan 8.290 nan 0.000 0.485 232 I N 0.945 121.673 120.570 0.263 0.000 2.389 232 I HA 0.445 4.615 4.170 0.000 0.000 0.288 232 I C -1.247 175.015 176.117 0.241 0.000 0.999 232 I CA -0.679 60.775 61.300 0.257 0.000 1.129 232 I CB 1.678 39.774 38.000 0.159 0.000 1.288 232 I HN 0.337 nan 8.210 nan 0.000 0.444 233 Y N 6.490 126.839 120.300 0.081 0.000 2.352 233 Y HA 0.625 5.175 4.550 0.000 0.000 0.339 233 Y C -0.414 175.499 175.900 0.022 0.000 0.992 233 Y CA -1.056 57.119 58.100 0.125 0.000 1.100 233 Y CB 1.398 39.906 38.460 0.080 0.000 1.192 233 Y HN 0.299 nan 8.280 nan 0.000 0.458 234 L N 5.030 126.333 121.223 0.135 0.000 2.341 234 L HA 0.601 4.941 4.340 0.000 0.000 0.267 234 L C -2.339 174.319 176.870 -0.353 0.000 1.009 234 L CA -2.272 52.490 54.840 -0.131 0.000 0.819 234 L CB 1.442 43.402 42.059 -0.165 0.000 1.323 234 L HN 0.353 nan 8.230 nan 0.000 0.425 235 P HA 0.174 nan 4.420 nan 0.000 0.226 235 P C 0.887 178.070 177.300 -0.196 0.000 1.783 235 P CA 0.030 62.988 63.100 -0.237 0.000 0.980 235 P CB -0.046 31.609 31.700 -0.074 0.000 1.967 236 L N 0.044 121.157 121.223 -0.183 0.000 2.127 236 L HA -0.174 4.166 4.340 0.000 0.000 0.211 236 L C 1.816 178.863 176.870 0.295 0.000 1.089 236 L CA 1.357 56.273 54.840 0.125 0.000 0.757 236 L CB -0.971 41.330 42.059 0.403 0.000 0.899 236 L HN 0.435 nan 8.230 nan 0.000 0.434 237 H N -2.445 116.607 119.070 -0.030 0.000 2.689 237 H HA -0.008 4.548 4.556 0.000 0.000 0.290 237 H C -0.764 174.300 175.328 -0.440 0.000 1.089 237 H CA -0.265 55.639 56.048 -0.241 0.000 1.194 237 H CB -0.295 29.234 29.762 -0.387 0.000 1.289 237 H HN 0.270 nan 8.280 nan 0.000 0.616 238 W N 0.548 121.934 121.300 0.145 0.000 3.259 238 W HA 0.247 4.907 4.660 -0.000 0.000 0.331 238 W C -2.592 174.067 176.519 0.233 0.000 1.144 238 W CA -2.600 54.821 57.345 0.126 0.000 1.227 238 W CB 1.090 30.601 29.460 0.084 0.000 1.371 238 W HN -0.105 nan 8.180 nan 0.000 0.491 239 P HA 0.062 nan 4.420 nan 0.000 0.267 239 P C 0.582 178.069 177.300 0.311 0.000 1.209 239 P CA 0.430 63.698 63.100 0.279 0.000 0.763 239 P CB 0.859 32.661 31.700 0.171 0.000 0.816 240 A N 4.202 127.121 122.820 0.165 0.000 1.997 240 A HA -0.301 4.019 4.320 0.000 0.000 0.221 240 A C 1.760 179.376 177.584 0.053 0.000 1.172 240 A CA 1.737 53.815 52.037 0.068 0.000 0.645 240 A CB -1.155 17.521 19.000 -0.540 0.000 0.813 240 A HN 0.667 nan 8.150 nan 0.000 0.454 241 Q N -0.095 119.718 119.800 0.023 0.000 2.515 241 Q HA -0.141 4.199 4.340 0.000 0.000 0.215 241 Q C 0.421 176.454 176.000 0.055 0.000 0.983 241 Q CA 1.263 57.079 55.803 0.021 0.000 0.905 241 Q CB -0.295 28.455 28.738 0.020 0.000 0.961 241 Q HN 1.000 nan 8.270 nan 0.000 0.503 242 E N -0.700 119.558 120.200 0.097 0.000 4.230 242 E HA 0.316 4.666 4.350 0.000 0.000 0.218 242 E C -0.977 175.640 176.600 0.027 0.000 1.140 242 E CA -0.567 55.880 56.400 0.079 0.000 1.405 242 E CB 0.019 29.779 29.700 0.101 0.000 1.193 242 E HN 0.253 nan 8.360 nan 0.000 0.423 243 C N -1.642 117.697 119.300 0.065 0.000 3.241 243 C HA 0.534 4.994 4.460 0.000 0.000 0.312 243 C C -0.303 174.773 174.990 0.144 0.000 1.350 243 C CA -1.325 57.725 59.018 0.053 0.000 1.415 243 C CB 0.026 27.735 27.740 -0.053 0.000 1.770 243 C HN 0.503 nan 8.230 nan 0.000 0.466 244 Y N 0.900 121.258 120.300 0.097 0.000 2.620 244 Y HA 0.217 4.767 4.550 0.000 0.000 0.330 244 Y C 1.559 177.483 175.900 0.040 0.000 1.186 244 Y CA 0.661 58.811 58.100 0.083 0.000 1.467 244 Y CB 0.565 39.086 38.460 0.101 0.000 1.262 244 Y HN 0.655 nan 8.280 nan 0.000 0.550 245 R N 4.076 124.349 120.500 -0.378 0.000 2.427 245 R HA 0.105 4.445 4.340 0.000 0.000 0.262 245 R C -1.303 174.729 176.300 -0.447 0.000 0.943 245 R CA -0.109 55.793 56.100 -0.331 0.000 1.081 245 R CB 0.236 30.308 30.300 -0.380 0.000 1.166 245 R HN 0.502 nan 8.270 nan 0.000 0.534 246 Y N 0.706 120.943 120.300 -0.104 0.000 2.341 246 Y HA 0.327 4.877 4.550 0.000 0.000 0.337 246 Y C -2.019 173.965 175.900 0.140 0.000 1.014 246 Y CA -3.288 54.852 58.100 0.066 0.000 1.111 246 Y CB 0.841 39.398 38.460 0.162 0.000 1.194 246 Y HN -0.077 nan 8.280 nan 0.000 0.462 247 P HA 0.136 nan 4.420 nan 0.000 0.271 247 P C -0.616 176.614 177.300 -0.116 0.000 1.244 247 P CA -0.055 63.068 63.100 0.039 0.000 0.793 247 P CB 0.869 32.584 31.700 0.026 0.000 0.984 248 I N 0.372 120.737 120.570 -0.342 0.000 2.378 248 I HA 0.241 4.411 4.170 0.000 0.000 0.291 248 I C -0.496 175.203 176.117 -0.697 0.000 0.992 248 I CA -0.863 59.895 61.300 -0.903 0.000 1.154 248 I CB 1.566 39.158 38.000 -0.680 0.000 1.315 248 I HN -0.075 nan 8.210 nan 0.000 0.448 249 V N 7.540 126.953 119.914 -0.836 0.000 2.398 249 V HA 0.491 4.611 4.120 0.000 0.000 0.286 249 V C 0.040 176.102 176.094 -0.055 0.000 1.026 249 V CA -0.477 61.707 62.300 -0.193 0.000 0.868 249 V CB 1.602 33.463 31.823 0.064 0.000 0.982 249 V HN 0.483 nan 8.190 nan 0.000 0.443 250 L N 3.481 124.702 121.223 -0.004 0.000 2.341 250 L HA 0.857 5.197 4.340 0.000 0.000 0.267 250 L C 0.472 177.419 176.870 0.130 0.000 1.009 250 L CA -0.639 54.253 54.840 0.086 0.000 0.819 250 L CB 2.256 44.379 42.059 0.106 0.000 1.323 250 L HN 0.731 nan 8.230 nan 0.000 0.425 251 G N 0.054 108.931 108.800 0.128 0.000 2.416 251 G HA2 0.535 4.495 3.960 0.000 0.000 0.329 251 G HA3 0.535 4.495 3.960 0.000 0.000 0.329 251 G C -2.175 172.758 174.900 0.055 0.000 1.173 251 G CA -0.236 44.916 45.100 0.086 0.000 0.929 251 G HN 0.471 nan 8.290 nan 0.000 0.475 252 Y N 1.103 121.306 120.300 -0.163 0.000 2.373 252 Y HA 0.549 5.099 4.550 -0.000 0.000 0.336 252 Y C -1.245 174.508 175.900 -0.245 0.000 0.979 252 Y CA -0.801 57.073 58.100 -0.377 0.000 1.080 252 Y CB 2.564 40.702 38.460 -0.536 0.000 1.190 252 Y HN 0.645 nan 8.280 nan 0.000 0.446 253 D N 2.317 122.250 120.400 -0.778 0.000 2.803 253 D HA 0.293 4.933 4.640 0.000 0.000 0.218 253 D C -0.889 175.058 176.300 -0.587 0.000 1.245 253 D CA 0.215 53.898 54.000 -0.529 0.000 0.821 253 D CB 1.592 42.260 40.800 -0.221 0.000 1.626 253 D HN 0.632 nan 8.370 nan 0.000 0.487 254 S N 3.693 119.105 115.700 -0.479 0.000 3.477 254 S HA -0.318 4.152 4.470 0.000 0.000 0.371 254 S C 0.351 174.812 174.600 -0.231 0.000 0.965 254 S CA 1.062 59.093 58.200 -0.282 0.000 1.239 254 S CB -2.185 60.979 63.200 -0.061 0.000 0.918 254 S HN 0.853 nan 8.310 nan 0.000 0.498 255 H N -2.617 116.148 119.070 -0.509 0.000 2.820 255 H HA -0.213 4.343 4.556 0.000 0.000 0.295 255 H C 0.124 175.328 175.328 -0.208 0.000 1.187 255 H CA 1.619 57.500 56.048 -0.277 0.000 1.144 255 H CB -1.973 27.794 29.762 0.008 0.000 1.354 255 H HN 1.043 nan 8.280 nan 0.000 0.395 256 H N -0.839 117.875 119.070 -0.593 0.000 2.667 256 H HA 0.515 5.071 4.556 0.000 0.000 0.353 256 H C -1.170 173.966 175.328 -0.319 0.000 1.072 256 H CA -0.797 55.096 56.048 -0.258 0.000 1.214 256 H CB 0.724 30.398 29.762 -0.145 0.000 1.600 256 H HN 0.027 nan 8.280 nan 0.000 0.527 257 F N 3.780 123.487 119.950 -0.404 0.000 2.425 257 F HA 0.606 5.133 4.527 0.000 0.000 0.331 257 F C -0.419 175.114 175.800 -0.446 0.000 1.085 257 F CA -0.500 57.354 58.000 -0.243 0.000 1.028 257 F CB 1.674 40.654 39.000 -0.033 0.000 1.177 257 F HN 0.301 nan 8.300 nan 0.000 0.487 258 V N 3.465 123.383 119.914 0.006 0.000 3.012 258 V HA 0.411 4.531 4.120 0.000 0.000 0.307 258 V C -2.511 173.619 176.094 0.060 0.000 1.166 258 V CA -2.130 60.151 62.300 -0.033 0.000 0.974 258 V CB 2.774 34.549 31.823 -0.081 0.000 1.040 258 V HN 0.452 nan 8.190 nan 0.000 0.428 259 P HA 0.329 nan 4.420 nan 0.000 0.282 259 P C -0.778 176.574 177.300 0.087 0.000 1.274 259 P CA -0.031 63.144 63.100 0.125 0.000 0.770 259 P CB 0.348 32.094 31.700 0.077 0.000 0.867 260 L N 4.419 125.732 121.223 0.150 0.000 2.328 260 L HA 0.257 4.597 4.340 0.000 0.000 0.280 260 L C 0.177 177.093 176.870 0.076 0.000 1.111 260 L CA -0.728 54.163 54.840 0.084 0.000 0.909 260 L CB 0.281 42.393 42.059 0.089 0.000 1.277 260 L HN 0.112 nan 8.230 nan 0.000 0.433 261 V N 0.470 120.332 119.914 -0.086 0.000 2.863 261 V HA 0.387 4.507 4.120 0.000 0.000 0.307 261 V C 0.627 176.615 176.094 -0.176 0.000 1.061 261 V CA -0.709 61.447 62.300 -0.239 0.000 1.024 261 V CB 1.599 33.203 31.823 -0.366 0.000 1.049 261 V HN 0.682 nan 8.190 nan 0.000 0.471 262 T N 3.019 117.457 114.554 -0.192 0.000 2.882 262 T HA 0.535 4.885 4.350 0.000 0.000 0.287 262 T C -0.390 174.209 174.700 -0.168 0.000 0.992 262 T CA -0.475 61.542 62.100 -0.138 0.000 1.076 262 T CB 0.387 69.198 68.868 -0.095 0.000 0.961 262 T HN 0.495 nan 8.240 nan 0.000 0.490 263 L N 3.094 124.229 121.223 -0.147 0.000 2.417 263 L HA 0.584 4.924 4.340 0.000 0.000 0.268 263 L C 1.112 177.905 176.870 -0.129 0.000 1.158 263 L CA -0.601 54.145 54.840 -0.158 0.000 0.819 263 L CB 0.531 42.509 42.059 -0.135 0.000 1.112 263 L HN 0.931 nan 8.230 nan 0.000 0.458 269 E N 0.984 121.172 120.200 -0.021 0.000 2.437 269 E HA 0.149 4.499 4.350 0.000 0.000 0.263 269 E C 0.399 176.983 176.600 -0.028 0.000 1.030 269 E CA 0.259 56.643 56.400 -0.027 0.000 0.934 269 E CB 0.386 30.063 29.700 -0.038 0.000 0.943 269 E HN 0.311 nan 8.360 nan 0.000 0.444 270 I N 2.337 122.891 120.570 -0.028 0.000 2.779 270 I HA 0.080 4.250 4.170 0.000 0.000 0.285 270 I C 0.610 176.712 176.117 -0.025 0.000 1.134 270 I CA -0.227 61.060 61.300 -0.021 0.000 1.398 270 I CB 0.340 38.329 38.000 -0.018 0.000 1.404 270 I HN 0.405 nan 8.210 nan 0.000 0.587 271 R N 4.381 124.874 120.500 -0.012 0.000 2.198 271 R HA 0.823 5.163 4.340 0.000 0.000 0.339 271 R C -0.858 175.453 176.300 0.018 0.000 1.020 271 R CA -0.518 55.577 56.100 -0.008 0.000 0.864 271 R CB 0.889 31.181 30.300 -0.012 0.000 1.105 271 R HN 0.771 nan 8.270 nan 0.000 0.463 272 A N 2.362 125.186 122.820 0.006 0.000 2.567 272 A HA 0.472 4.792 4.320 0.000 0.000 0.291 272 A C -1.254 176.327 177.584 -0.004 0.000 1.048 272 A CA -0.855 51.194 52.037 0.019 0.000 0.661 272 A CB 1.457 20.462 19.000 0.009 0.000 1.288 272 A HN 0.471 nan 8.150 nan 0.000 0.424 273 V N -0.775 119.151 119.914 0.019 0.000 2.459 273 V HA 0.669 4.789 4.120 0.000 0.000 0.295 273 V C -2.796 173.312 176.094 0.023 0.000 1.029 273 V CA -2.458 59.847 62.300 0.008 0.000 0.874 273 V CB 1.216 33.068 31.823 0.048 0.000 0.985 273 V HN 0.662 nan 8.190 nan 0.000 0.438 274 P HA 0.226 nan 4.420 nan 0.000 0.268 274 P C 0.304 177.706 177.300 0.170 0.000 1.204 274 P CA 0.111 63.271 63.100 0.100 0.000 0.768 274 P CB 0.534 32.322 31.700 0.147 0.000 0.842 275 L N 2.673 123.994 121.223 0.163 0.000 2.653 275 L HA 0.166 4.506 4.340 0.000 0.000 0.232 275 L C 0.787 177.768 176.870 0.186 0.000 1.169 275 L CA -0.117 54.814 54.840 0.152 0.000 0.951 275 L CB -0.189 41.934 42.059 0.108 0.000 1.181 275 L HN 0.256 nan 8.230 nan 0.000 0.460 276 V N -4.896 115.184 119.914 0.276 0.000 3.182 276 V HA 0.647 4.767 4.120 0.000 0.000 0.308 276 V C -1.029 175.269 176.094 0.340 0.000 1.240 276 V CA -0.894 61.579 62.300 0.289 0.000 1.063 276 V CB 2.500 34.527 31.823 0.340 0.000 1.076 276 V HN -0.018 nan 8.190 nan 0.000 0.446 277 N N 0.113 118.910 118.700 0.162 0.000 2.469 277 N HA 0.780 5.520 4.740 0.000 0.000 0.286 277 N C -0.586 174.672 175.510 -0.421 0.000 1.275 277 N CA -0.134 52.864 53.050 -0.088 0.000 0.790 277 N CB 2.161 40.603 38.487 -0.074 0.000 1.446 277 N HN 1.134 nan 8.380 nan 0.000 0.501 278 R N -0.511 119.503 120.500 -0.810 0.000 2.278 278 R HA 0.545 4.885 4.340 0.000 0.000 0.322 278 R C -0.291 175.680 176.300 -0.548 0.000 1.058 278 R CA -0.300 55.264 56.100 -0.894 0.000 0.991 278 R CB -1.222 28.423 30.300 -1.092 0.000 1.140 278 R HN 0.765 nan 8.270 nan 0.000 0.518 279 D N 1.021 121.155 120.400 -0.443 0.000 2.483 279 D HA 0.522 5.162 4.640 0.000 0.000 0.281 279 D C 0.906 177.060 176.300 -0.242 0.000 1.174 279 D CA 0.239 54.073 54.000 -0.276 0.000 0.938 279 D CB 0.305 40.990 40.800 -0.191 0.000 1.002 279 D HN 1.698 nan 8.370 nan 0.000 0.501 280 R N -0.491 119.868 120.500 -0.236 0.000 3.656 280 R HA 0.142 4.482 4.340 0.000 0.000 0.297 280 R C 1.811 177.998 176.300 -0.188 0.000 1.166 280 R CA 1.856 57.848 56.100 -0.179 0.000 0.799 280 R CB -2.826 27.400 30.300 -0.125 0.000 1.285 280 R HN 2.517 nan 8.270 nan 0.000 0.477 281 G N -5.406 103.232 108.800 -0.271 0.000 2.231 281 G HA2 0.375 4.335 3.960 0.000 0.000 0.206 281 G HA3 0.375 4.335 3.960 0.000 0.000 0.206 281 G C 0.446 175.182 174.900 -0.273 0.000 0.996 281 G CA 1.309 46.262 45.100 -0.245 0.000 0.645 281 G HN 2.259 nan 8.290 nan 0.000 0.498 282 R N -0.516 119.808 120.500 -0.294 0.000 2.875 282 R HA 0.890 5.230 4.340 0.000 0.000 0.251 282 R C -0.629 175.438 176.300 -0.388 0.000 1.123 282 R CA -0.301 55.672 56.100 -0.212 0.000 1.064 282 R CB 0.354 30.595 30.300 -0.098 0.000 1.205 282 R HN 0.519 nan 8.270 nan 0.000 0.503 283 F N 0.832 120.715 119.950 -0.111 0.000 2.366 283 F HA 0.403 4.930 4.527 0.000 0.000 0.357 283 F C 1.021 176.791 175.800 -0.050 0.000 1.107 283 F CA -0.467 57.480 58.000 -0.089 0.000 1.208 283 F CB 1.335 40.312 39.000 -0.038 0.000 1.464 283 F HN 0.858 nan 8.300 nan 0.000 0.501 284 E N 2.281 122.495 120.200 0.023 0.000 2.383 284 E HA 0.108 4.458 4.350 0.000 0.000 0.257 284 E C 0.023 176.667 176.600 0.072 0.000 1.079 284 E CA -0.512 55.904 56.400 0.028 0.000 0.934 284 E CB -0.388 29.297 29.700 -0.025 0.000 0.978 284 E HN 0.544 nan 8.360 nan 0.000 0.462 285 D N 1.726 122.180 120.400 0.089 0.000 2.358 285 D HA 0.201 4.841 4.640 0.000 0.000 0.244 285 D C 0.413 176.756 176.300 0.072 0.000 1.163 285 D CA -0.640 53.421 54.000 0.102 0.000 0.945 285 D CB 0.741 41.598 40.800 0.095 0.000 1.152 285 D HN 0.429 nan 8.370 nan 0.000 0.451 286 L N -0.578 120.698 121.223 0.088 0.000 2.461 286 L HA 0.219 4.559 4.340 0.000 0.000 0.272 286 L C 1.289 178.178 176.870 0.033 0.000 1.197 286 L CA -0.519 54.368 54.840 0.079 0.000 0.836 286 L CB -0.199 41.929 42.059 0.115 0.000 1.105 286 L HN 0.573 nan 8.230 nan 0.000 0.477 287 K N 3.621 124.023 120.400 0.004 0.000 2.166 287 K HA 0.399 4.719 4.320 0.000 0.000 0.273 287 K C -0.280 176.248 176.600 -0.120 0.000 1.095 287 K CA -0.363 55.858 56.287 -0.110 0.000 0.985 287 K CB -1.022 31.356 32.500 -0.203 0.000 1.172 287 K HN 0.450 nan 8.250 nan 0.000 0.401 288 V N 1.724 121.587 119.914 -0.085 0.000 2.521 288 V HA 0.234 4.354 4.120 0.000 0.000 0.286 288 V C 0.170 176.140 176.094 -0.206 0.000 1.034 288 V CA -0.965 61.303 62.300 -0.054 0.000 1.045 288 V CB -0.408 31.431 31.823 0.026 0.000 0.974 288 V HN 0.797 nan 8.190 nan 0.000 0.480 289 H N 3.252 122.088 119.070 -0.389 0.000 2.508 289 H HA 0.521 5.077 4.556 0.000 0.000 0.358 289 H C 0.319 175.388 175.328 -0.431 0.000 1.212 289 H CA -0.773 54.887 56.048 -0.647 0.000 1.356 289 H CB 0.374 29.382 29.762 -1.257 0.000 1.525 289 H HN 0.653 nan 8.280 nan 0.000 0.578 290 F N -1.217 118.610 119.950 -0.205 0.000 3.105 290 F HA -0.279 4.248 4.527 0.000 0.000 0.280 290 F C -0.024 175.627 175.800 -0.249 0.000 0.894 290 F CA -0.248 57.530 58.000 -0.370 0.000 0.992 290 F CB -1.450 37.002 39.000 -0.913 0.000 1.047 290 F HN 0.279 nan 8.300 nan 0.000 0.607 291 L N 0.214 121.429 121.223 -0.012 0.000 2.461 291 L HA 0.132 4.472 4.340 0.000 0.000 0.272 291 L C 1.225 178.102 176.870 0.011 0.000 1.197 291 L CA 0.388 55.251 54.840 0.039 0.000 0.836 291 L CB 0.983 43.054 42.059 0.019 0.000 1.105 291 L HN 0.094 nan 8.230 nan 0.000 0.477 292 T N 1.067 115.653 114.554 0.053 0.000 2.860 292 T HA 0.087 4.437 4.350 0.000 0.000 0.299 292 T C 1.223 175.934 174.700 0.019 0.000 1.045 292 T CA 0.379 62.502 62.100 0.038 0.000 1.071 292 T CB 1.123 70.060 68.868 0.115 0.000 0.985 292 T HN 0.804 nan 8.240 nan 0.000 0.537 293 D N 3.018 123.422 120.400 0.006 0.000 2.149 293 D HA -0.076 4.564 4.640 0.000 0.000 0.198 293 D C -0.425 175.884 176.300 0.015 0.000 0.990 293 D CA 1.412 55.412 54.000 -0.000 0.000 0.839 293 D CB -1.859 38.940 40.800 -0.003 0.000 0.948 293 D HN 0.584 nan 8.370 nan 0.000 0.460 294 P HA -0.003 nan 4.420 nan 0.000 0.217 294 P C 1.194 178.516 177.300 0.037 0.000 1.151 294 P CA 1.124 64.243 63.100 0.032 0.000 0.828 294 P CB 0.005 31.728 31.700 0.039 0.000 0.788 295 E N -0.303 119.927 120.200 0.051 0.000 2.051 295 E HA -0.197 4.153 4.350 0.000 0.000 0.192 295 E C 2.261 178.890 176.600 0.049 0.000 0.991 295 E CA 1.500 57.939 56.400 0.065 0.000 0.799 295 E CB -0.950 28.809 29.700 0.098 0.000 0.748 295 E HN 0.302 nan 8.360 nan 0.000 0.449 296 N N 0.813 119.530 118.700 0.028 0.000 2.519 296 N HA -0.150 4.590 4.740 0.000 0.000 0.186 296 N C 1.709 177.226 175.510 0.010 0.000 1.062 296 N CA 1.516 54.572 53.050 0.010 0.000 0.910 296 N CB -0.945 37.532 38.487 -0.017 0.000 0.958 296 N HN 0.434 nan 8.380 nan 0.000 0.445 297 E N -0.282 119.927 120.200 0.015 0.000 2.474 297 E HA 0.314 4.664 4.350 0.000 0.000 0.194 297 E C 1.305 177.916 176.600 0.018 0.000 1.041 297 E CA 0.694 57.101 56.400 0.013 0.000 0.874 297 E CB -0.615 29.091 29.700 0.010 0.000 0.914 297 E HN 1.013 nan 8.360 nan 0.000 0.498 298 M N -1.532 118.084 119.600 0.027 0.000 3.002 298 M HA 0.356 4.836 4.480 0.000 0.000 0.398 298 M C 1.034 177.358 176.300 0.040 0.000 1.366 298 M CA -0.303 55.015 55.300 0.029 0.000 0.824 298 M CB 0.804 33.421 32.600 0.027 0.000 1.414 298 M HN 0.045 nan 8.290 nan 0.000 0.501 299 K N 0.548 120.974 120.400 0.042 0.000 2.002 299 K HA -0.087 4.233 4.320 0.000 0.000 0.209 299 K C 1.599 178.232 176.600 0.055 0.000 1.048 299 K CA 1.755 58.077 56.287 0.058 0.000 0.930 299 K CB -0.511 32.018 32.500 0.049 0.000 0.714 299 K HN 0.540 nan 8.250 nan 0.000 0.438 300 E N 1.321 121.544 120.200 0.039 0.000 2.147 300 E HA -0.283 4.067 4.350 0.000 0.000 0.199 300 E C 2.394 179.011 176.600 0.027 0.000 1.005 300 E CA 2.308 58.727 56.400 0.033 0.000 0.810 300 E CB -0.059 29.655 29.700 0.023 0.000 0.736 300 E HN 0.470 nan 8.360 nan 0.000 0.460 301 K N 0.746 121.160 120.400 0.023 0.000 2.057 301 K HA -0.074 4.246 4.320 0.000 0.000 0.206 301 K C 2.103 178.707 176.600 0.008 0.000 1.050 301 K CA 1.148 57.440 56.287 0.009 0.000 0.935 301 K CB -0.815 31.687 32.500 0.004 0.000 0.715 301 K HN 0.113 nan 8.250 nan 0.000 0.439 302 L N 0.054 121.304 121.223 0.045 0.000 1.976 302 L HA -0.121 4.219 4.340 0.000 0.000 0.209 302 L C 2.807 179.746 176.870 0.116 0.000 1.071 302 L CA 1.328 56.222 54.840 0.089 0.000 0.746 302 L CB -0.537 41.636 42.059 0.190 0.000 0.890 302 L HN 0.293 nan 8.230 nan 0.000 0.432 303 L N -0.216 121.081 121.223 0.124 0.000 2.089 303 L HA -0.281 4.059 4.340 0.000 0.000 0.213 303 L C 2.600 179.507 176.870 0.061 0.000 1.079 303 L CA 1.249 56.157 54.840 0.113 0.000 0.758 303 L CB -0.440 41.670 42.059 0.086 0.000 0.891 303 L HN 0.204 nan 8.230 nan 0.000 0.433 304 K N 0.144 120.559 120.400 0.025 0.000 2.152 304 K HA -0.201 4.119 4.320 0.000 0.000 0.206 304 K C 1.854 178.431 176.600 -0.038 0.000 1.048 304 K CA 1.613 57.895 56.287 -0.009 0.000 0.933 304 K CB 0.059 32.549 32.500 -0.017 0.000 0.721 304 K HN 0.628 nan 8.250 nan 0.000 0.447 305 E N -2.627 117.537 120.200 -0.060 0.000 2.399 305 E HA -0.021 4.329 4.350 0.000 0.000 0.205 305 E C 1.476 177.987 176.600 -0.148 0.000 0.906 305 E CA 0.021 56.341 56.400 -0.133 0.000 0.998 305 E CB -0.282 29.302 29.700 -0.195 0.000 1.002 305 E HN 0.304 nan 8.360 nan 0.000 0.501 306 Y N 1.127 121.425 120.300 -0.003 0.000 2.365 306 Y HA 0.173 4.723 4.550 0.000 0.000 0.293 306 Y C 1.481 177.359 175.900 -0.038 0.000 1.119 306 Y CA 0.031 58.132 58.100 0.001 0.000 1.203 306 Y CB 0.517 39.004 38.460 0.045 0.000 1.026 306 Y HN -0.013 nan 8.280 nan 0.000 0.549 307 L N -0.942 120.345 121.223 0.107 0.000 2.874 307 L HA 0.359 4.699 4.340 0.000 0.000 0.229 307 L C -0.411 176.405 176.870 -0.090 0.000 1.200 307 L CA -0.862 53.980 54.840 0.003 0.000 0.976 307 L CB 0.839 42.919 42.059 0.034 0.000 1.887 307 L HN -0.051 nan 8.230 nan 0.000 0.543 308 M N 0.667 120.200 119.600 -0.112 0.000 1.988 308 M HA 0.326 4.806 4.480 0.000 0.000 0.243 308 M C -1.616 174.644 176.300 -0.067 0.000 0.897 308 M CA -0.352 54.861 55.300 -0.145 0.000 0.935 308 M CB 1.116 33.539 32.600 -0.294 0.000 1.956 308 M HN 0.059 nan 8.290 nan 0.000 0.389 309 V N 4.638 124.528 119.914 -0.041 0.000 2.649 309 V HA 0.538 4.658 4.120 0.000 0.000 0.292 309 V C 0.105 176.190 176.094 -0.016 0.000 1.055 309 V CA -0.485 61.806 62.300 -0.015 0.000 1.023 309 V CB 1.165 32.985 31.823 -0.005 0.000 0.992 309 V HN 0.752 nan 8.190 nan 0.000 0.480 310 I N -0.016 120.550 120.570 -0.007 0.000 2.769 310 I HA 0.663 4.833 4.170 0.000 0.000 0.298 310 I C -0.524 175.585 176.117 -0.012 0.000 1.128 310 I CA -0.888 60.406 61.300 -0.010 0.000 1.031 310 I CB 2.358 40.355 38.000 -0.005 0.000 1.235 310 I HN 0.470 nan 8.210 nan 0.000 0.423 311 E N 4.895 125.082 120.200 -0.022 0.000 2.229 311 E HA 0.530 4.880 4.350 0.000 0.000 0.283 311 E C -1.003 175.577 176.600 -0.033 0.000 1.030 311 E CA -0.411 55.969 56.400 -0.034 0.000 0.836 311 E CB 2.019 31.691 29.700 -0.047 0.000 1.068 311 E HN 0.452 nan 8.360 nan 0.000 0.401 312 I N 5.340 125.889 120.570 -0.036 0.000 2.465 312 I HA 0.281 4.451 4.170 0.000 0.000 0.291 312 I C -2.380 173.717 176.117 -0.033 0.000 1.014 312 I CA -2.656 58.628 61.300 -0.027 0.000 1.093 312 I CB 2.098 40.087 38.000 -0.018 0.000 1.267 312 I HN 0.218 nan 8.210 nan 0.000 0.431 313 P HA 0.252 nan 4.420 nan 0.000 0.280 313 P C -1.132 176.187 177.300 0.031 0.000 1.244 313 P CA -0.256 62.839 63.100 -0.009 0.000 0.784 313 P CB 1.049 32.746 31.700 -0.005 0.000 0.913 314 V N 1.534 121.488 119.914 0.067 0.000 2.612 314 V HA 0.525 4.645 4.120 0.000 0.000 0.301 314 V C 0.592 176.796 176.094 0.184 0.000 1.059 314 V CA -0.693 61.696 62.300 0.148 0.000 0.886 314 V CB 0.813 32.771 31.823 0.224 0.000 1.007 314 V HN 0.612 nan 8.190 nan 0.000 0.426 315 Q N 1.741 121.643 119.800 0.169 0.000 2.584 315 Q HA 0.755 5.095 4.340 0.000 0.000 0.218 315 Q C 0.586 176.687 176.000 0.168 0.000 1.079 315 Q CA 0.157 56.046 55.803 0.144 0.000 1.008 315 Q CB 0.779 29.582 28.738 0.107 0.000 1.267 315 Q HN 2.290 nan 8.270 nan 0.000 0.586 316 G N -3.390 105.484 108.800 0.123 0.000 2.322 316 G HA2 0.491 4.451 3.960 0.000 0.000 0.289 316 G HA3 0.491 4.451 3.960 0.000 0.000 0.289 316 G C -0.050 174.896 174.900 0.077 0.000 1.687 316 G CA 0.173 45.335 45.100 0.104 0.000 0.944 316 G HN 1.980 nan 8.290 nan 0.000 0.718 324 L N 2.935 123.912 121.223 -0.409 0.000 2.439 324 L HA 0.446 4.786 4.340 0.000 0.000 0.270 324 L C -0.424 176.324 176.870 -0.204 0.000 0.972 324 L CA -0.627 54.052 54.840 -0.269 0.000 0.836 324 L CB 1.921 43.807 42.059 -0.289 0.000 1.255 324 L HN 0.412 nan 8.230 nan 0.000 0.404 325 I N -0.315 120.174 120.570 -0.134 0.000 2.846 325 I HA 0.587 4.757 4.170 0.000 0.000 0.307 325 I C -0.641 175.460 176.117 -0.026 0.000 1.053 325 I CA -0.897 60.345 61.300 -0.097 0.000 1.050 325 I CB 2.138 40.074 38.000 -0.107 0.000 1.239 325 I HN 0.376 nan 8.210 nan 0.000 0.439 326 N N 3.001 121.705 118.700 0.007 0.000 2.514 326 N HA 0.671 5.411 4.740 0.000 0.000 0.277 326 N C -0.678 174.860 175.510 0.046 0.000 1.126 326 N CA -0.104 52.960 53.050 0.022 0.000 0.978 326 N CB 1.680 40.184 38.487 0.030 0.000 1.106 326 N HN 0.865 nan 8.380 nan 0.000 0.461 327 A N 0.476 123.314 122.820 0.031 0.000 2.515 327 A HA 0.834 5.154 4.320 0.000 0.000 0.296 327 A C -1.094 176.509 177.584 0.031 0.000 1.094 327 A CA -0.782 51.276 52.037 0.036 0.000 0.718 327 A CB 1.287 20.296 19.000 0.014 0.000 1.307 327 A HN 0.610 nan 8.150 nan 0.000 0.408 328 A N 1.451 124.296 122.820 0.042 0.000 2.292 328 A HA 0.604 4.924 4.320 0.000 0.000 0.319 328 A C -0.000 177.621 177.584 0.062 0.000 1.206 328 A CA -0.593 51.468 52.037 0.040 0.000 0.835 328 A CB 0.309 19.339 19.000 0.049 0.000 1.164 328 A HN 0.684 nan 8.150 nan 0.000 0.505 329 K N 2.181 122.619 120.400 0.064 0.000 2.451 329 K HA 0.175 4.495 4.320 0.000 0.000 0.280 329 K C -0.549 176.222 176.600 0.284 0.000 1.020 329 K CA 0.372 56.746 56.287 0.145 0.000 1.008 329 K CB 0.361 32.962 32.500 0.169 0.000 0.917 329 K HN 0.592 nan 8.250 nan 0.000 0.478 330 L N 1.964 123.325 121.223 0.229 0.000 2.399 330 L HA 0.175 4.515 4.340 0.000 0.000 0.265 330 L C 0.457 177.384 176.870 0.094 0.000 1.089 330 L CA -0.759 54.213 54.840 0.221 0.000 0.802 330 L CB 0.920 43.049 42.059 0.117 0.000 1.180 330 L HN 0.567 nan 8.230 nan 0.000 0.454 331 D N 0.950 121.332 120.400 -0.031 0.000 2.304 331 D HA 0.114 4.754 4.640 0.000 0.000 0.247 331 D C -0.435 175.733 176.300 -0.219 0.000 1.089 331 D CA -0.280 53.467 54.000 -0.422 0.000 0.910 331 D CB 0.950 41.590 40.800 -0.267 0.000 1.199 331 D HN 0.488 nan 8.370 nan 0.000 0.426 332 E N 1.319 121.367 120.200 -0.252 0.000 2.249 332 E HA 0.536 4.886 4.350 0.000 0.000 0.280 332 E C -0.667 175.861 176.600 -0.120 0.000 1.016 332 E CA -1.158 55.154 56.400 -0.147 0.000 0.830 332 E CB 1.195 30.824 29.700 -0.118 0.000 1.081 332 E HN 0.380 nan 8.360 nan 0.000 0.395 333 A N 3.498 126.254 122.820 -0.107 0.000 2.587 333 A HA -0.070 4.250 4.320 0.000 0.000 0.233 333 A C 0.431 177.978 177.584 -0.061 0.000 1.049 333 A CA 0.726 52.706 52.037 -0.095 0.000 0.754 333 A CB -0.456 18.481 19.000 -0.105 0.000 0.977 333 A HN 0.978 nan 8.150 nan 0.000 0.509 334 N N 1.368 120.046 118.700 -0.036 0.000 2.110 334 N HA 0.114 4.854 4.740 0.000 0.000 0.230 334 N C -0.720 174.781 175.510 -0.016 0.000 1.353 334 N CA -0.549 52.505 53.050 0.006 0.000 0.807 334 N CB 0.048 38.572 38.487 0.063 0.000 1.244 334 N HN 0.502 nan 8.380 nan 0.000 0.504 335 L N 2.427 123.586 121.223 -0.106 0.000 2.534 335 L HA 0.239 4.579 4.340 0.000 0.000 0.271 335 L C -1.803 174.945 176.870 -0.203 0.000 1.178 335 L CA -1.055 53.625 54.840 -0.267 0.000 0.907 335 L CB 0.362 42.304 42.059 -0.196 0.000 1.164 335 L HN 0.015 nan 8.230 nan 0.000 0.482 336 P HA 0.053 nan 4.420 nan 0.000 0.273 336 P C 0.568 177.809 177.300 -0.099 0.000 1.258 336 P CA 0.005 63.028 63.100 -0.129 0.000 0.802 336 P CB 0.528 32.156 31.700 -0.119 0.000 1.040 337 K N 0.479 120.846 120.400 -0.056 0.000 2.001 337 K HA -0.185 4.135 4.320 0.000 0.000 0.208 337 K C 1.808 178.384 176.600 -0.040 0.000 1.048 337 K CA 2.165 58.430 56.287 -0.037 0.000 0.932 337 K CB -1.829 30.660 32.500 -0.018 0.000 0.715 337 K HN 0.692 nan 8.250 nan 0.000 0.437 338 E N -0.564 119.612 120.200 -0.041 0.000 2.136 338 E HA -0.176 4.174 4.350 0.000 0.000 0.202 338 E C 0.543 177.115 176.600 -0.047 0.000 1.019 338 E CA 1.278 57.657 56.400 -0.037 0.000 0.819 338 E CB -0.367 29.314 29.700 -0.033 0.000 0.739 338 E HN 0.519 nan 8.360 nan 0.000 0.458 339 I N 1.293 121.815 120.570 -0.080 0.000 2.464 339 I HA 0.333 4.503 4.170 0.000 0.000 0.277 339 I C -1.451 174.609 176.117 -0.095 0.000 1.040 339 I CA -1.407 59.841 61.300 -0.086 0.000 1.153 339 I CB 0.709 38.634 38.000 -0.124 0.000 1.274 339 I HN -0.154 nan 8.210 nan 0.000 0.469 340 N N 6.340 125.015 118.700 -0.041 0.000 2.747 340 N HA 0.218 4.958 4.740 0.000 0.000 0.262 340 N C -0.007 175.518 175.510 0.026 0.000 1.261 340 N CA -0.283 52.752 53.050 -0.025 0.000 0.809 340 N CB 0.905 39.369 38.487 -0.039 0.000 1.450 340 N HN 0.590 nan 8.380 nan 0.000 0.560 341 L N 1.677 122.932 121.223 0.053 0.000 2.313 341 L HA -0.035 4.305 4.340 0.000 0.000 0.214 341 L C 2.007 178.965 176.870 0.146 0.000 1.119 341 L CA 0.834 55.735 54.840 0.102 0.000 0.809 341 L CB 0.138 42.276 42.059 0.131 0.000 0.933 341 L HN 0.446 nan 8.230 nan 0.000 0.449 342 V N -2.956 117.029 119.914 0.119 0.000 2.270 342 V HA -0.235 3.885 4.120 0.000 0.000 0.245 342 V C 1.960 178.188 176.094 0.224 0.000 1.043 342 V CA 1.679 64.095 62.300 0.193 0.000 1.014 342 V CB -0.902 31.000 31.823 0.131 0.000 0.645 342 V HN 0.277 nan 8.190 nan 0.000 0.447 343 D N 0.755 121.232 120.400 0.128 0.000 2.170 343 D HA -0.205 4.435 4.640 0.000 0.000 0.193 343 D C 1.855 178.249 176.300 0.157 0.000 1.004 343 D CA 1.978 56.050 54.000 0.121 0.000 0.860 343 D CB -0.446 40.389 40.800 0.059 0.000 0.931 343 D HN 0.526 nan 8.370 nan 0.000 0.448 344 D N -0.765 119.714 120.400 0.132 0.000 2.081 344 D HA -0.159 4.481 4.640 0.000 0.000 0.194 344 D C 1.957 178.331 176.300 0.122 0.000 0.986 344 D CA 0.705 54.766 54.000 0.100 0.000 0.837 344 D CB -0.902 39.944 40.800 0.076 0.000 0.985 344 D HN 0.274 nan 8.370 nan 0.000 0.448 345 Y N -0.016 120.322 120.300 0.064 0.000 2.173 345 Y HA -0.344 4.206 4.550 0.000 0.000 0.282 345 Y C 2.224 178.112 175.900 -0.021 0.000 1.192 345 Y CA 1.542 59.680 58.100 0.063 0.000 1.176 345 Y CB -0.242 38.315 38.460 0.161 0.000 0.969 345 Y HN -0.029 nan 8.280 nan 0.000 0.519 346 F N 0.740 120.667 119.950 -0.038 0.000 2.098 346 F HA -0.096 4.431 4.527 -0.000 0.000 0.294 346 F C 2.167 177.862 175.800 -0.173 0.000 1.107 346 F CA 1.921 59.697 58.000 -0.373 0.000 1.234 346 F CB -0.630 38.118 39.000 -0.421 0.000 1.002 346 F HN -0.047 nan 8.300 nan 0.000 0.472 347 E N 0.735 120.899 120.200 -0.060 0.000 2.048 347 E HA -0.298 4.052 4.350 0.000 0.000 0.202 347 E C 2.258 178.763 176.600 -0.158 0.000 1.021 347 E CA 2.021 58.354 56.400 -0.112 0.000 0.825 347 E CB -0.883 28.812 29.700 -0.009 0.000 0.756 347 E HN 0.555 nan 8.360 nan 0.000 0.454 348 L N -0.380 120.755 121.223 -0.147 0.000 2.265 348 L HA -0.139 4.201 4.340 0.000 0.000 0.215 348 L C 1.898 178.685 176.870 -0.139 0.000 1.117 348 L CA 0.802 55.549 54.840 -0.155 0.000 0.782 348 L CB 0.037 41.964 42.059 -0.219 0.000 0.914 348 L HN 0.056 nan 8.230 nan 0.000 0.441 349 V N -0.128 119.657 119.914 -0.215 0.000 2.346 349 V HA -0.223 3.897 4.120 0.000 0.000 0.244 349 V C 2.455 178.518 176.094 -0.052 0.000 1.037 349 V CA 1.726 63.964 62.300 -0.104 0.000 1.029 349 V CB -0.244 31.503 31.823 -0.127 0.000 0.663 349 V HN 0.519 nan 8.190 nan 0.000 0.454 350 Q N -0.776 118.858 119.800 -0.277 0.000 2.096 350 Q HA -0.286 4.054 4.340 0.000 0.000 0.204 350 Q C 2.134 178.094 176.000 -0.067 0.000 0.982 350 Q CA 2.300 57.968 55.803 -0.224 0.000 0.850 350 Q CB -0.277 28.243 28.738 -0.363 0.000 0.901 350 Q HN 0.825 nan 8.270 nan 0.000 0.422 351 H N 0.993 119.989 119.070 -0.124 0.000 2.253 351 H HA -0.108 4.448 4.556 0.000 0.000 0.296 351 H C 1.723 177.018 175.328 -0.054 0.000 1.074 351 H CA 1.747 57.744 56.048 -0.084 0.000 1.263 351 H CB 0.134 29.849 29.762 -0.080 0.000 1.363 351 H HN 0.091 nan 8.280 nan 0.000 0.489 352 E N -0.533 119.709 120.200 0.070 0.000 2.455 352 E HA -0.212 4.138 4.350 0.000 0.000 0.202 352 E C 1.508 178.110 176.600 0.003 0.000 1.045 352 E CA 0.884 57.319 56.400 0.059 0.000 0.872 352 E CB -0.210 29.598 29.700 0.180 0.000 0.792 352 E HN 0.698 nan 8.360 nan 0.000 0.542 353 Y N 0.640 120.781 120.300 -0.265 0.000 2.436 353 Y HA -0.078 4.472 4.550 -0.000 0.000 0.288 353 Y C 2.531 178.203 175.900 -0.380 0.000 1.112 353 Y CA 1.438 59.187 58.100 -0.586 0.000 1.220 353 Y CB 0.176 38.179 38.460 -0.763 0.000 1.073 353 Y HN -0.028 nan 8.280 nan 0.000 0.552 354 K N 1.144 121.321 120.400 -0.371 0.000 2.032 354 K HA -0.170 4.150 4.320 0.000 0.000 0.209 354 K C 2.042 178.435 176.600 -0.344 0.000 1.048 354 K CA 2.267 58.324 56.287 -0.383 0.000 0.927 354 K CB -1.687 30.643 32.500 -0.283 0.000 0.712 354 K HN 0.480 nan 8.250 nan 0.000 0.441 355 K N -0.546 119.668 120.400 -0.309 0.000 2.211 355 K HA -0.077 4.243 4.320 0.000 0.000 0.203 355 K C 1.946 178.450 176.600 -0.160 0.000 1.050 355 K CA 1.536 57.686 56.287 -0.228 0.000 0.945 355 K CB -0.927 31.446 32.500 -0.213 0.000 0.732 355 K HN 0.793 nan 8.250 nan 0.000 0.451 356 W N 0.931 122.006 121.300 -0.375 0.000 2.523 356 W HA -0.042 4.618 4.660 -0.000 0.000 0.278 356 W C 2.772 179.042 176.519 -0.415 0.000 1.236 356 W CA 2.133 59.265 57.345 -0.355 0.000 1.306 356 W CB 0.346 29.541 29.460 -0.442 0.000 1.101 356 W HN 0.446 nan 8.180 nan 0.000 0.577 357 Q N 0.322 119.939 119.800 -0.305 0.000 2.083 357 Q HA -0.057 4.284 4.340 0.000 0.000 0.198 357 Q C 1.691 177.495 176.000 -0.328 0.000 0.969 357 Q CA 2.089 57.656 55.803 -0.393 0.000 0.838 357 Q CB -1.598 26.744 28.738 -0.660 0.000 0.900 357 Q HN 0.531 nan 8.270 nan 0.000 0.436 358 E N 1.586 121.609 120.200 -0.294 0.000 2.485 358 E HA -0.036 4.314 4.350 0.000 0.000 0.194 358 E C 1.202 177.671 176.600 -0.220 0.000 1.098 358 E CA 0.773 57.037 56.400 -0.228 0.000 0.878 358 E CB -1.387 28.195 29.700 -0.197 0.000 0.939 358 E HN 1.005 nan 8.360 nan 0.000 0.503 359 N N -1.421 117.110 118.700 -0.281 0.000 2.467 359 N HA -0.065 4.675 4.740 0.000 0.000 0.184 359 N C 1.707 177.068 175.510 -0.248 0.000 1.106 359 N CA 0.973 53.857 53.050 -0.277 0.000 0.892 359 N CB 0.309 38.569 38.487 -0.378 0.000 0.969 359 N HN 0.167 nan 8.380 nan 0.000 0.454 360 S N -0.353 115.202 115.700 -0.242 0.000 2.377 360 S HA 0.009 4.479 4.470 0.000 0.000 0.223 360 S C 1.251 175.768 174.600 -0.138 0.000 1.030 360 S CA 1.150 59.238 58.200 -0.187 0.000 0.970 360 S CB -0.414 62.682 63.200 -0.173 0.000 0.830 360 S HN 0.750 nan 8.310 nan 0.000 0.473 361 E N 0.000 120.120 120.200 -0.133 0.000 2.725 361 E HA 0.000 4.350 4.350 0.000 0.000 0.291 361 E CA 0.000 56.338 56.400 -0.104 0.000 0.976 361 E CB 0.000 29.642 29.700 -0.098 0.000 0.812 361 E HN 0.000 nan 8.360 nan 0.000 0.440