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 1fpz_1_D DATA FIRST_RESID 23 DATA SEQUENCE EQTPIHISWL SLSRVNCSQF LGLCALPGCK FKDVRRNVQK DTEELKSCGI DATA SEQUENCE QDIFVFCTRG ELSKYRVPNL LDLYQQCGII THHHPIADGG TPDIASCCEI DATA SEQUENCE MEELTTCLKN YRKTLIHSYG GLGRSCLVAA CLLLYLSDTI SPEQAIDSLR DATA SEQUENCE DLRGSGAIQT IKQYNYLHEF RDKLAAHL 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 23 E HA 0.000 nan 4.350 nan 0.000 0.291 23 E C 0.000 176.604 176.600 0.006 0.000 1.382 23 E CA 0.000 56.403 56.400 0.005 0.000 0.976 23 E CB 0.000 29.702 29.700 0.004 0.000 0.812 24 Q N 1.018 120.822 119.800 0.006 0.000 2.296 24 Q HA 0.308 4.648 4.340 0.000 0.000 0.273 24 Q C -0.675 175.330 176.000 0.009 0.000 0.900 24 Q CA 0.192 55.999 55.803 0.008 0.000 0.993 24 Q CB 0.797 29.539 28.738 0.007 0.000 1.132 24 Q HN 0.118 nan 8.270 nan 0.000 0.439 25 T N 1.676 116.235 114.554 0.009 0.000 2.744 25 T HA 0.160 4.510 4.350 0.000 0.000 0.291 25 T C -1.578 173.134 174.700 0.019 0.000 0.957 25 T CA -1.316 60.791 62.100 0.012 0.000 1.002 25 T CB 1.467 70.337 68.868 0.005 0.000 0.919 25 T HN 0.101 nan 8.240 nan 0.000 0.468 26 P HA -0.205 nan 4.420 nan 0.000 0.216 26 P C 0.921 178.240 177.300 0.032 0.000 1.062 26 P CA 1.566 64.688 63.100 0.036 0.000 0.995 26 P CB 0.182 31.914 31.700 0.053 0.000 0.762 27 I N -8.246 112.350 120.570 0.043 0.000 5.382 27 I HA 0.008 4.178 4.170 0.000 0.000 0.293 27 I C -0.860 175.292 176.117 0.058 0.000 0.815 27 I CA 0.616 61.930 61.300 0.023 0.000 1.710 27 I CB -0.041 37.958 38.000 -0.002 0.000 2.689 27 I HN 0.223 nan 8.210 nan 0.000 0.879 28 H N 2.700 121.746 119.070 -0.040 0.000 4.103 28 H HA -0.046 4.510 4.556 0.000 0.000 0.284 28 H C -1.255 174.003 175.328 -0.116 0.000 0.687 28 H CA 1.220 57.234 56.048 -0.056 0.000 0.806 28 H CB -0.659 29.074 29.762 -0.049 0.000 1.259 28 H HN 0.384 nan 8.280 nan 0.000 0.315 29 I N 4.743 124.779 120.570 -0.890 0.000 2.433 29 I HA 0.168 4.338 4.170 0.000 0.000 0.292 29 I C 0.271 175.753 176.117 -1.059 0.000 1.001 29 I CA -0.588 60.198 61.300 -0.856 0.000 1.119 29 I CB 1.902 39.407 38.000 -0.826 0.000 1.289 29 I HN 0.375 nan 8.210 nan 0.000 0.438 30 S N 4.813 120.100 115.700 -0.689 0.000 2.438 30 S HA 0.355 4.825 4.470 0.000 0.000 0.293 30 S C -1.193 173.192 174.600 -0.358 0.000 1.141 30 S CA -0.531 57.478 58.200 -0.318 0.000 1.080 30 S CB 0.395 63.552 63.200 -0.071 0.000 0.978 30 S HN 0.352 nan 8.310 nan 0.000 0.479 31 W N 3.520 124.843 121.300 0.038 0.000 2.314 31 W HA 0.480 5.140 4.660 0.000 0.000 0.310 31 W C -0.293 176.352 176.519 0.211 0.000 1.075 31 W CA -0.749 56.668 57.345 0.121 0.000 1.253 31 W CB 0.603 30.121 29.460 0.096 0.000 1.238 31 W HN 0.397 nan 8.180 nan 0.000 0.440 32 L N 4.367 125.797 121.223 0.345 0.000 2.278 32 L HA 0.352 4.692 4.340 0.000 0.000 0.287 32 L C 0.535 177.445 176.870 0.066 0.000 1.072 32 L CA 0.184 55.132 54.840 0.180 0.000 0.819 32 L CB 0.683 42.783 42.059 0.069 0.000 1.176 32 L HN 0.293 nan 8.230 nan 0.000 0.435 33 S N 4.937 120.586 115.700 -0.086 0.000 2.549 33 S HA 0.292 4.762 4.470 0.000 0.000 0.279 33 S C 0.789 175.176 174.600 -0.355 0.000 1.321 33 S CA -0.415 57.444 58.200 -0.570 0.000 1.054 33 S CB 0.291 63.270 63.200 -0.368 0.000 0.899 33 S HN 0.720 nan 8.310 nan 0.000 0.497 34 L N 4.462 125.432 121.223 -0.420 0.000 2.728 34 L HA 0.124 4.464 4.340 0.000 0.000 0.238 34 L C 2.202 178.966 176.870 -0.176 0.000 1.143 34 L CA 0.059 54.770 54.840 -0.216 0.000 0.937 34 L CB -0.218 41.746 42.059 -0.159 0.000 1.225 34 L HN 0.819 nan 8.230 nan 0.000 0.507 35 S N 0.154 115.725 115.700 -0.214 0.000 2.400 35 S HA -0.247 4.223 4.470 0.000 0.000 0.232 35 S C 2.019 176.570 174.600 -0.081 0.000 1.025 35 S CA 0.932 59.055 58.200 -0.130 0.000 0.993 35 S CB -0.302 62.828 63.200 -0.117 0.000 0.808 35 S HN 0.329 nan 8.310 nan 0.000 0.478 36 R N 0.874 121.328 120.500 -0.078 0.000 2.293 36 R HA 0.183 4.523 4.340 0.000 0.000 0.219 36 R C 1.338 177.613 176.300 -0.043 0.000 1.091 36 R CA 0.700 56.770 56.100 -0.049 0.000 1.004 36 R CB -0.673 29.602 30.300 -0.042 0.000 0.865 36 R HN 0.401 nan 8.270 nan 0.000 0.469 37 V N 0.673 120.556 119.914 -0.051 0.000 3.176 37 V HA 0.189 4.309 4.120 0.000 0.000 0.332 37 V C -0.544 175.527 176.094 -0.039 0.000 1.414 37 V CA 0.101 62.377 62.300 -0.039 0.000 1.133 37 V CB -0.904 30.898 31.823 -0.034 0.000 1.088 37 V HN 0.663 nan 8.190 nan 0.000 0.473 38 N N -0.559 118.116 118.700 -0.042 0.000 2.780 38 N HA -0.187 4.553 4.740 0.000 0.000 0.248 38 N C -0.183 175.305 175.510 -0.037 0.000 1.102 38 N CA 0.649 53.678 53.050 -0.035 0.000 0.697 38 N CB -1.429 37.042 38.487 -0.026 0.000 1.028 38 N HN 0.485 nan 8.380 nan 0.000 0.554 39 C N 0.792 120.057 119.300 -0.058 0.000 2.441 39 C HA 0.489 4.949 4.460 0.000 0.000 0.318 39 C C 1.838 176.781 174.990 -0.077 0.000 1.222 39 C CA 0.126 59.108 59.018 -0.061 0.000 1.474 39 C CB 1.114 28.811 27.740 -0.072 0.000 2.125 39 C HN 0.501 nan 8.230 nan 0.000 0.479 40 S N 3.515 119.201 115.700 -0.024 0.000 2.481 40 S HA -0.038 4.432 4.470 0.000 0.000 0.231 40 S C 0.551 175.172 174.600 0.034 0.000 0.996 40 S CA 0.558 58.768 58.200 0.018 0.000 0.942 40 S CB -0.213 63.041 63.200 0.089 0.000 0.768 40 S HN 0.900 nan 8.310 nan 0.000 0.520 41 Q N -0.300 119.498 119.800 -0.003 0.000 2.171 41 Q HA 0.610 4.950 4.340 0.000 0.000 0.217 41 Q C -1.246 174.702 176.000 -0.085 0.000 0.995 41 Q CA -0.640 55.216 55.803 0.089 0.000 0.979 41 Q CB 0.543 29.325 28.738 0.072 0.000 1.152 41 Q HN 0.356 nan 8.270 nan 0.000 0.525 42 F N 0.323 120.295 119.950 0.036 0.000 2.546 42 F HA 0.472 4.999 4.527 0.000 0.000 0.320 42 F C -0.752 175.180 175.800 0.220 0.000 1.076 42 F CA -0.991 57.082 58.000 0.121 0.000 0.928 42 F CB 1.257 40.328 39.000 0.119 0.000 1.189 42 F HN 0.242 nan 8.300 nan 0.000 0.465 43 L N 1.992 123.441 121.223 0.375 0.000 2.333 43 L HA 0.849 5.189 4.340 0.000 0.000 0.280 43 L C -0.143 176.855 176.870 0.213 0.000 1.004 43 L CA -0.187 54.808 54.840 0.258 0.000 0.820 43 L CB 1.332 43.431 42.059 0.066 0.000 1.247 43 L HN 0.649 nan 8.230 nan 0.000 0.416 44 G N 4.629 113.446 108.800 0.029 0.000 2.448 44 G HA2 0.580 4.540 3.960 0.000 0.000 0.285 44 G HA3 0.580 4.540 3.960 0.000 0.000 0.285 44 G C -1.381 173.315 174.900 -0.340 0.000 1.176 44 G CA -0.362 44.383 45.100 -0.592 0.000 0.852 44 G HN 0.522 nan 8.290 nan 0.000 0.530 45 L N 0.566 121.566 121.223 -0.371 0.000 2.431 45 L HA 0.617 4.957 4.340 0.000 0.000 0.266 45 L C 0.140 176.881 176.870 -0.215 0.000 0.978 45 L CA -0.360 54.370 54.840 -0.184 0.000 0.822 45 L CB 2.068 44.071 42.059 -0.093 0.000 1.310 45 L HN 0.957 nan 8.230 nan 0.000 0.409 46 C N 0.368 119.600 119.300 -0.114 0.000 3.340 46 C HA 1.013 5.473 4.460 0.000 0.000 0.333 46 C C 0.017 174.963 174.990 -0.074 0.000 1.464 46 C CA -0.722 58.221 59.018 -0.124 0.000 1.337 46 C CB 1.162 28.795 27.740 -0.179 0.000 1.740 46 C HN 1.019 nan 8.230 nan 0.000 0.450 47 A N 0.308 123.058 122.820 -0.117 0.000 2.252 47 A HA 0.678 4.998 4.320 0.000 0.000 0.305 47 A C -0.223 177.214 177.584 -0.246 0.000 1.097 47 A CA -0.518 51.429 52.037 -0.151 0.000 0.849 47 A CB 0.145 19.038 19.000 -0.178 0.000 1.142 47 A HN 1.827 nan 8.150 nan 0.000 0.499 48 L N 1.638 122.728 121.223 -0.222 0.000 2.745 48 L HA 0.178 4.518 4.340 0.000 0.000 0.273 48 L C -2.222 174.529 176.870 -0.197 0.000 1.156 48 L CA -0.888 53.814 54.840 -0.229 0.000 0.982 48 L CB -0.705 41.373 42.059 0.030 0.000 1.295 48 L HN 0.295 nan 8.230 nan 0.000 0.483 49 P HA 0.255 nan 4.420 nan 0.000 0.271 49 P C 0.591 177.866 177.300 -0.041 0.000 1.216 49 P CA 0.714 63.753 63.100 -0.102 0.000 0.776 49 P CB 0.825 32.504 31.700 -0.035 0.000 0.881 50 G N 1.774 110.564 108.800 -0.016 0.000 2.155 50 G HA2 -0.292 3.668 3.960 0.000 0.000 0.257 50 G HA3 -0.292 3.668 3.960 0.000 0.000 0.257 50 G C 0.454 175.376 174.900 0.036 0.000 0.983 50 G CA -0.074 45.029 45.100 0.005 0.000 0.676 50 G HN 0.795 nan 8.290 nan 0.000 0.528 51 C N 0.896 120.224 119.300 0.046 0.000 2.634 51 C HA 0.572 5.032 4.460 0.000 0.000 0.418 51 C C 0.747 175.821 174.990 0.140 0.000 1.373 51 C CA -0.079 59.007 59.018 0.114 0.000 1.756 51 C CB -0.265 27.530 27.740 0.093 0.000 2.589 51 C HN 0.406 nan 8.230 nan 0.000 0.602 52 K N 5.102 125.627 120.400 0.208 0.000 2.572 52 K HA 0.532 4.852 4.320 0.000 0.000 0.244 52 K C -1.212 175.587 176.600 0.331 0.000 0.965 52 K CA -0.117 56.285 56.287 0.192 0.000 0.943 52 K CB 1.407 33.983 32.500 0.126 0.000 1.154 52 K HN 0.640 nan 8.250 nan 0.000 0.447 53 F N 2.715 122.748 119.950 0.138 0.000 2.722 53 F HA 0.207 4.734 4.527 0.000 0.000 0.336 53 F C -1.032 174.843 175.800 0.124 0.000 1.216 53 F CA -0.657 57.453 58.000 0.183 0.000 1.065 53 F CB 1.082 40.281 39.000 0.331 0.000 1.325 53 F HN 0.351 nan 8.300 nan 0.000 0.524 54 K N 6.240 126.287 120.400 -0.587 0.000 5.269 54 K HA -0.256 4.064 4.320 0.000 0.000 0.389 54 K C -0.025 176.484 176.600 -0.151 0.000 0.851 54 K CA 1.521 57.548 56.287 -0.433 0.000 1.052 54 K CB -0.593 31.513 32.500 -0.656 0.000 1.961 54 K HN 0.927 nan 8.250 nan 0.000 0.344 55 D N -1.841 118.508 120.400 -0.085 0.000 2.554 55 D HA -0.180 4.460 4.640 0.000 0.000 0.178 55 D C -0.260 176.041 176.300 0.002 0.000 1.054 55 D CA 1.694 55.676 54.000 -0.031 0.000 1.052 55 D CB -0.434 40.350 40.800 -0.026 0.000 1.112 55 D HN 0.273 nan 8.370 nan 0.000 0.448 56 V N 1.512 121.445 119.914 0.031 0.000 2.318 56 V HA 0.432 4.552 4.120 0.000 0.000 0.271 56 V C 0.032 176.166 176.094 0.066 0.000 1.030 56 V CA -0.405 61.929 62.300 0.057 0.000 0.844 56 V CB 1.286 33.170 31.823 0.101 0.000 1.015 56 V HN 0.040 nan 8.190 nan 0.000 0.460 57 R N 5.741 126.266 120.500 0.040 0.000 2.371 57 R HA 0.590 4.930 4.340 0.000 0.000 0.312 57 R C -0.436 175.883 176.300 0.031 0.000 0.980 57 R CA -0.554 55.571 56.100 0.041 0.000 0.867 57 R CB 1.806 32.121 30.300 0.025 0.000 1.163 57 R HN 0.561 nan 8.270 nan 0.000 0.492 58 R N 1.285 121.807 120.500 0.036 0.000 2.893 58 R HA 0.443 4.783 4.340 0.000 0.000 0.245 58 R C -0.115 176.198 176.300 0.022 0.000 1.192 58 R CA -1.006 55.107 56.100 0.023 0.000 1.077 58 R CB 1.141 31.451 30.300 0.016 0.000 1.253 58 R HN 0.373 nan 8.270 nan 0.000 0.505 59 N N 0.718 119.427 118.700 0.015 0.000 2.483 59 N HA 0.078 4.818 4.740 0.000 0.000 0.267 59 N C 0.792 176.307 175.510 0.008 0.000 0.998 59 N CA -0.099 52.958 53.050 0.012 0.000 0.918 59 N CB 1.672 40.165 38.487 0.011 0.000 1.215 59 N HN 0.244 nan 8.380 nan 0.000 0.500 60 V N 3.963 123.877 119.914 0.000 0.000 2.282 60 V HA -0.288 3.832 4.120 0.000 0.000 0.249 60 V C 2.056 178.145 176.094 -0.007 0.000 1.057 60 V CA 1.786 64.078 62.300 -0.014 0.000 1.032 60 V CB -0.548 31.252 31.823 -0.039 0.000 0.645 60 V HN 0.633 nan 8.190 nan 0.000 0.447 61 Q N 0.204 120.002 119.800 -0.003 0.000 2.084 61 Q HA -0.167 4.173 4.340 0.000 0.000 0.202 61 Q C 2.293 178.306 176.000 0.020 0.000 0.978 61 Q CA 1.914 57.721 55.803 0.007 0.000 0.844 61 Q CB -0.479 28.262 28.738 0.004 0.000 0.898 61 Q HN 0.700 nan 8.270 nan 0.000 0.426 62 K N 0.437 120.848 120.400 0.018 0.000 2.032 62 K HA -0.210 4.110 4.320 0.000 0.000 0.209 62 K C 1.072 177.690 176.600 0.030 0.000 1.048 62 K CA 1.762 58.062 56.287 0.022 0.000 0.927 62 K CB -0.036 32.474 32.500 0.017 0.000 0.712 62 K HN 0.103 nan 8.250 nan 0.000 0.441 63 D N -0.065 120.353 120.400 0.030 0.000 2.117 63 D HA -0.106 4.534 4.640 0.000 0.000 0.198 63 D C 1.841 178.183 176.300 0.070 0.000 0.982 63 D CA 1.493 55.516 54.000 0.038 0.000 0.828 63 D CB -0.530 40.286 40.800 0.027 0.000 0.967 63 D HN 0.255 nan 8.370 nan 0.000 0.464 64 T N 0.565 115.175 114.554 0.094 0.000 2.720 64 T HA -0.167 4.183 4.350 0.000 0.000 0.268 64 T C 1.791 176.555 174.700 0.106 0.000 1.037 64 T CA 1.358 63.552 62.100 0.156 0.000 1.144 64 T CB -0.186 68.771 68.868 0.148 0.000 0.864 64 T HN 0.082 nan 8.240 nan 0.000 0.444 65 E N 0.384 120.626 120.200 0.070 0.000 2.204 65 E HA -0.094 4.256 4.350 0.000 0.000 0.194 65 E C 2.107 178.736 176.600 0.049 0.000 0.989 65 E CA 0.732 57.164 56.400 0.054 0.000 0.824 65 E CB -0.054 29.669 29.700 0.039 0.000 0.756 65 E HN 0.435 nan 8.360 nan 0.000 0.477 66 E N 0.150 120.379 120.200 0.048 0.000 2.047 66 E HA -0.120 4.230 4.350 0.000 0.000 0.191 66 E C 1.764 178.393 176.600 0.048 0.000 0.987 66 E CA 1.103 57.529 56.400 0.043 0.000 0.799 66 E CB -0.248 29.474 29.700 0.036 0.000 0.752 66 E HN 0.289 nan 8.360 nan 0.000 0.449 67 L N 0.144 121.397 121.223 0.050 0.000 2.093 67 L HA -0.121 4.219 4.340 0.000 0.000 0.208 67 L C 2.508 179.408 176.870 0.049 0.000 1.085 67 L CA 1.364 56.229 54.840 0.042 0.000 0.755 67 L CB -0.499 41.572 42.059 0.020 0.000 0.904 67 L HN 0.112 nan 8.230 nan 0.000 0.435 68 K N 0.782 121.214 120.400 0.052 0.000 2.057 68 K HA -0.165 4.155 4.320 0.000 0.000 0.207 68 K C 2.295 178.922 176.600 0.045 0.000 1.049 68 K CA 1.812 58.128 56.287 0.048 0.000 0.931 68 K CB -0.365 32.166 32.500 0.053 0.000 0.714 68 K HN 0.270 nan 8.250 nan 0.000 0.440 69 S N -0.993 114.733 115.700 0.044 0.000 2.447 69 S HA -0.124 4.346 4.470 0.000 0.000 0.233 69 S C 1.899 176.525 174.600 0.043 0.000 1.006 69 S CA 1.092 59.314 58.200 0.038 0.000 0.957 69 S CB -0.805 62.415 63.200 0.034 0.000 0.773 69 S HN 0.404 nan 8.310 nan 0.000 0.507 70 C N 1.319 120.657 119.300 0.062 0.000 2.576 70 C HA 0.535 4.995 4.460 0.000 0.000 0.267 70 C C 2.028 177.067 174.990 0.082 0.000 1.364 70 C CA -0.066 59.005 59.018 0.089 0.000 1.723 70 C CB -1.489 26.341 27.740 0.150 0.000 1.778 70 C HN 0.901 nan 8.230 nan 0.000 0.572 71 G N 0.890 109.725 108.800 0.059 0.000 2.157 71 G HA2 -0.198 3.762 3.960 0.000 0.000 0.248 71 G HA3 -0.198 3.762 3.960 0.000 0.000 0.248 71 G C -0.024 174.918 174.900 0.069 0.000 0.979 71 G CA -0.317 44.810 45.100 0.045 0.000 0.650 71 G HN 0.401 nan 8.290 nan 0.000 0.529 72 I N 0.877 121.502 120.570 0.091 0.000 2.668 72 I HA 0.086 4.256 4.170 0.000 0.000 0.285 72 I C 1.398 177.548 176.117 0.054 0.000 1.168 72 I CA 0.786 62.140 61.300 0.090 0.000 1.424 72 I CB 0.698 38.731 38.000 0.055 0.000 1.377 72 I HN 0.373 nan 8.210 nan 0.000 0.560 73 Q N 2.886 122.726 119.800 0.067 0.000 2.402 73 Q HA 0.135 4.476 4.340 0.000 0.000 0.231 73 Q C -0.603 175.433 176.000 0.060 0.000 0.888 73 Q CA 0.404 56.243 55.803 0.061 0.000 0.938 73 Q CB 0.755 29.539 28.738 0.077 0.000 1.086 73 Q HN 0.667 nan 8.270 nan 0.000 0.543 74 D N -0.260 120.174 120.400 0.058 0.000 2.934 74 D HA 0.453 5.093 4.640 0.000 0.000 0.230 74 D C -1.303 174.982 176.300 -0.024 0.000 1.204 74 D CA -0.287 53.740 54.000 0.045 0.000 0.873 74 D CB 2.283 43.145 40.800 0.103 0.000 1.645 74 D HN -0.063 nan 8.370 nan 0.000 0.502 75 I N 2.050 122.546 120.570 -0.122 0.000 2.466 75 I HA 0.383 4.553 4.170 0.000 0.000 0.289 75 I C -1.003 174.975 176.117 -0.231 0.000 1.026 75 I CA -0.809 60.389 61.300 -0.170 0.000 1.078 75 I CB 1.256 39.007 38.000 -0.414 0.000 1.249 75 I HN 0.166 nan 8.210 nan 0.000 0.429 76 F N 5.712 125.447 119.950 -0.358 0.000 2.410 76 F HA 0.471 4.998 4.527 0.000 0.000 0.349 76 F C 0.131 175.440 175.800 -0.819 0.000 1.117 76 F CA -0.738 56.986 58.000 -0.461 0.000 1.104 76 F CB 1.576 40.304 39.000 -0.452 0.000 1.122 76 F HN -0.016 nan 8.300 nan 0.000 0.483 77 V N 5.219 124.801 119.914 -0.553 0.000 2.409 77 V HA 0.239 4.359 4.120 0.000 0.000 0.291 77 V C -0.025 175.849 176.094 -0.366 0.000 1.020 77 V CA -0.514 61.431 62.300 -0.592 0.000 0.848 77 V CB 1.164 32.876 31.823 -0.186 0.000 0.990 77 V HN 0.707 nan 8.190 nan 0.000 0.430 78 F N 1.069 121.050 119.950 0.052 0.000 2.695 78 F HA 0.226 4.753 4.527 0.000 0.000 0.303 78 F C 1.290 177.162 175.800 0.120 0.000 1.091 78 F CA -0.317 57.739 58.000 0.093 0.000 1.300 78 F CB 0.339 39.367 39.000 0.047 0.000 1.071 78 F HN 0.371 nan 8.300 nan 0.000 0.578 79 C N 1.761 121.222 119.300 0.267 0.000 2.652 79 C HA 0.310 4.770 4.460 0.000 0.000 0.412 79 C C 1.342 176.506 174.990 0.290 0.000 1.294 79 C CA -0.730 58.444 59.018 0.260 0.000 2.127 79 C CB 0.223 28.117 27.740 0.257 0.000 2.691 79 C HN 0.475 nan 8.230 nan 0.000 0.615 80 T N 0.886 115.556 114.554 0.193 0.000 2.828 80 T HA 0.197 4.547 4.350 0.000 0.000 0.290 80 T C 1.227 176.018 174.700 0.152 0.000 1.019 80 T CA -0.502 61.691 62.100 0.155 0.000 1.031 80 T CB 0.512 69.422 68.868 0.069 0.000 1.001 80 T HN 0.810 nan 8.240 nan 0.000 0.531 81 R N 1.011 121.595 120.500 0.141 0.000 2.105 81 R HA 0.014 4.354 4.340 0.000 0.000 0.239 81 R C 2.482 178.790 176.300 0.015 0.000 1.135 81 R CA 1.405 57.556 56.100 0.085 0.000 0.967 81 R CB -1.416 28.928 30.300 0.074 0.000 0.861 81 R HN 0.720 nan 8.270 nan 0.000 0.442 82 G N 1.600 110.398 108.800 -0.004 0.000 2.421 82 G HA2 -0.274 3.686 3.960 0.000 0.000 0.216 82 G HA3 -0.274 3.686 3.960 0.000 0.000 0.216 82 G C 1.175 175.998 174.900 -0.128 0.000 1.171 82 G CA 0.895 45.958 45.100 -0.061 0.000 0.775 82 G HN 0.456 nan 8.290 nan 0.000 0.543 83 E N 0.237 120.375 120.200 -0.104 0.000 2.051 83 E HA -0.063 4.287 4.350 0.000 0.000 0.192 83 E C 2.580 179.133 176.600 -0.078 0.000 0.991 83 E CA 0.558 56.852 56.400 -0.177 0.000 0.799 83 E CB -0.277 29.461 29.700 0.062 0.000 0.748 83 E HN 0.350 nan 8.360 nan 0.000 0.449 84 L N 0.887 122.122 121.223 0.021 0.000 2.081 84 L HA -0.238 4.102 4.340 0.000 0.000 0.212 84 L C 2.555 179.417 176.870 -0.013 0.000 1.080 84 L CA 0.987 55.847 54.840 0.034 0.000 0.754 84 L CB -0.359 41.694 42.059 -0.010 0.000 0.893 84 L HN 0.111 nan 8.230 nan 0.000 0.433 85 S N -0.123 115.539 115.700 -0.064 0.000 2.345 85 S HA -0.162 4.308 4.470 0.000 0.000 0.219 85 S C 1.839 176.371 174.600 -0.113 0.000 1.031 85 S CA 1.530 59.687 58.200 -0.071 0.000 0.984 85 S CB -0.050 63.109 63.200 -0.070 0.000 0.874 85 S HN 0.474 nan 8.310 nan 0.000 0.451 86 K N 0.641 120.892 120.400 -0.249 0.000 2.152 86 K HA -0.122 4.198 4.320 0.000 0.000 0.206 86 K C 0.771 177.186 176.600 -0.308 0.000 1.048 86 K CA 1.605 57.678 56.287 -0.356 0.000 0.933 86 K CB -0.476 31.657 32.500 -0.613 0.000 0.721 86 K HN 0.458 nan 8.250 nan 0.000 0.447 87 Y N 1.305 121.586 120.300 -0.032 0.000 2.583 87 Y HA 0.320 4.870 4.550 0.000 0.000 0.294 87 Y C -0.327 175.611 175.900 0.064 0.000 1.170 87 Y CA -0.871 57.250 58.100 0.035 0.000 1.265 87 Y CB 0.306 38.745 38.460 -0.035 0.000 1.119 87 Y HN -0.028 nan 8.280 nan 0.000 0.522 88 R N -0.088 120.487 120.500 0.126 0.000 3.423 88 R HA -0.145 4.195 4.340 0.000 0.000 0.271 88 R C -0.430 175.904 176.300 0.056 0.000 1.093 88 R CA 0.866 57.014 56.100 0.079 0.000 0.730 88 R CB -2.531 27.825 30.300 0.093 0.000 1.190 88 R HN 0.320 nan 8.270 nan 0.000 0.437 89 V N -4.764 115.174 119.914 0.041 0.000 2.793 89 V HA 0.221 4.341 4.120 0.000 0.000 0.361 89 V C -1.934 174.137 176.094 -0.038 0.000 1.298 89 V CA -1.080 61.218 62.300 -0.003 0.000 1.343 89 V CB 1.399 33.225 31.823 0.005 0.000 1.410 89 V HN -0.154 nan 8.190 nan 0.000 0.656 90 P HA -0.114 nan 4.420 nan 0.000 0.219 90 P C 1.210 178.462 177.300 -0.080 0.000 1.146 90 P CA 1.716 64.784 63.100 -0.053 0.000 0.808 90 P CB -0.044 31.632 31.700 -0.040 0.000 0.779 91 N N -0.561 118.087 118.700 -0.087 0.000 2.270 91 N HA -0.001 4.739 4.740 0.000 0.000 0.198 91 N C 1.401 176.806 175.510 -0.174 0.000 1.117 91 N CA -0.131 52.855 53.050 -0.106 0.000 0.845 91 N CB -0.709 37.731 38.487 -0.080 0.000 0.980 91 N HN 0.041 nan 8.380 nan 0.000 0.486 92 L N 0.982 122.073 121.223 -0.221 0.000 1.978 92 L HA -0.198 4.142 4.340 0.000 0.000 0.218 92 L C 1.856 178.401 176.870 -0.542 0.000 1.075 92 L CA 1.621 56.214 54.840 -0.411 0.000 0.767 92 L CB -0.748 41.110 42.059 -0.335 0.000 0.890 92 L HN 0.063 nan 8.230 nan 0.000 0.434 93 L N -0.412 120.620 121.223 -0.318 0.000 2.079 93 L HA -0.230 4.110 4.340 0.000 0.000 0.210 93 L C 2.304 179.118 176.870 -0.094 0.000 1.081 93 L CA 1.699 56.437 54.840 -0.170 0.000 0.752 93 L CB -1.368 40.592 42.059 -0.164 0.000 0.896 93 L HN 0.389 nan 8.230 nan 0.000 0.433 94 D N -0.850 119.484 120.400 -0.111 0.000 2.149 94 D HA -0.085 4.555 4.640 0.000 0.000 0.201 94 D C 2.420 178.691 176.300 -0.048 0.000 0.972 94 D CA 0.760 54.724 54.000 -0.060 0.000 0.835 94 D CB 0.135 40.901 40.800 -0.056 0.000 0.966 94 D HN 0.280 nan 8.370 nan 0.000 0.476 95 L N 0.175 121.334 121.223 -0.108 0.000 2.046 95 L HA -0.202 4.138 4.340 0.000 0.000 0.208 95 L C 2.538 179.429 176.870 0.034 0.000 1.077 95 L CA 1.196 55.992 54.840 -0.074 0.000 0.747 95 L CB -0.632 41.341 42.059 -0.143 0.000 0.896 95 L HN 0.142 nan 8.230 nan 0.000 0.432 96 Y N 0.110 120.407 120.300 -0.005 0.000 2.165 96 Y HA -0.319 4.231 4.550 0.000 0.000 0.286 96 Y C 2.821 178.722 175.900 0.001 0.000 1.155 96 Y CA 0.836 58.938 58.100 0.003 0.000 1.164 96 Y CB -0.175 38.287 38.460 0.004 0.000 0.978 96 Y HN 0.291 nan 8.280 nan 0.000 0.513 97 Q N -0.069 119.825 119.800 0.157 0.000 2.224 97 Q HA -0.202 4.138 4.340 0.000 0.000 0.203 97 Q C 1.989 178.022 176.000 0.055 0.000 0.970 97 Q CA 0.999 56.850 55.803 0.080 0.000 0.865 97 Q CB -0.133 28.631 28.738 0.043 0.000 0.922 97 Q HN 0.603 nan 8.270 nan 0.000 0.445 98 Q N -0.754 119.076 119.800 0.050 0.000 2.369 98 Q HA -0.062 4.278 4.340 0.000 0.000 0.206 98 Q C 1.118 177.145 176.000 0.044 0.000 0.963 98 Q CA 0.565 56.388 55.803 0.034 0.000 0.894 98 Q CB 0.285 29.034 28.738 0.019 0.000 0.965 98 Q HN 0.354 nan 8.270 nan 0.000 0.475 99 C N -0.215 119.126 119.300 0.069 0.000 2.780 99 C HA 0.329 4.789 4.460 0.000 0.000 0.287 99 C C 1.362 176.387 174.990 0.059 0.000 1.288 99 C CA 0.136 59.194 59.018 0.068 0.000 1.713 99 C CB -0.600 27.197 27.740 0.094 0.000 1.955 99 C HN 0.728 nan 8.230 nan 0.000 0.613 100 G N 1.584 110.416 108.800 0.053 0.000 2.153 100 G HA2 -0.256 3.704 3.960 0.000 0.000 0.252 100 G HA3 -0.256 3.704 3.960 0.000 0.000 0.252 100 G C -0.082 174.844 174.900 0.044 0.000 0.994 100 G CA -0.045 45.081 45.100 0.043 0.000 0.698 100 G HN 0.599 nan 8.290 nan 0.000 0.521 101 I N 0.650 121.252 120.570 0.053 0.000 2.331 101 I HA 0.362 4.532 4.170 0.000 0.000 0.292 101 I C 0.520 176.658 176.117 0.036 0.000 0.998 101 I CA -1.118 60.201 61.300 0.032 0.000 1.267 101 I CB 1.088 39.080 38.000 -0.013 0.000 1.386 101 I HN -0.095 nan 8.210 nan 0.000 0.476 102 I N 6.151 126.745 120.570 0.039 0.000 2.517 102 I HA 0.016 4.186 4.170 0.000 0.000 0.285 102 I C 0.465 176.620 176.117 0.063 0.000 1.106 102 I CA 0.836 62.157 61.300 0.035 0.000 1.402 102 I CB 0.484 38.519 38.000 0.059 0.000 1.399 102 I HN 0.495 nan 8.210 nan 0.000 0.535 103 T N 6.501 121.063 114.554 0.012 0.000 2.749 103 T HA 0.359 4.709 4.350 0.000 0.000 0.287 103 T C -0.211 174.441 174.700 -0.080 0.000 0.970 103 T CA -0.427 61.688 62.100 0.025 0.000 0.980 103 T CB 0.135 69.050 68.868 0.078 0.000 0.924 103 T HN 0.402 nan 8.240 nan 0.000 0.456 104 H N 2.660 121.499 119.070 -0.386 0.000 2.683 104 H HA 0.170 4.726 4.556 0.000 0.000 0.270 104 H C -0.177 174.988 175.328 -0.272 0.000 1.201 104 H CA -0.534 55.238 56.048 -0.461 0.000 1.277 104 H CB 0.583 29.708 29.762 -1.061 0.000 1.400 104 H HN 0.663 nan 8.280 nan 0.000 0.504 105 H N 4.322 123.248 119.070 -0.241 0.000 2.864 105 H HA 0.073 4.629 4.556 0.000 0.000 0.281 105 H C -0.550 174.606 175.328 -0.287 0.000 1.093 105 H CA -0.402 55.530 56.048 -0.193 0.000 1.453 105 H CB 0.327 30.009 29.762 -0.133 0.000 1.462 105 H HN 0.685 nan 8.280 nan 0.000 0.480 106 H N 7.195 126.239 119.070 -0.044 0.000 2.541 106 H HA 0.164 4.720 4.556 0.000 0.000 0.246 106 H C -2.433 172.919 175.328 0.039 0.000 1.341 106 H CA -1.786 54.274 56.048 0.019 0.000 1.469 106 H CB 1.093 31.021 29.762 0.275 0.000 1.472 106 H HN 0.652 nan 8.280 nan 0.000 0.503 107 P HA 0.008 nan 4.420 nan 0.000 0.262 107 P C 0.020 177.364 177.300 0.074 0.000 1.182 107 P CA 0.564 63.646 63.100 -0.030 0.000 0.761 107 P CB 1.131 32.746 31.700 -0.142 0.000 0.795 108 I N 1.886 122.519 120.570 0.106 0.000 2.478 108 I HA 0.332 4.502 4.170 0.000 0.000 0.287 108 I C 0.481 176.622 176.117 0.040 0.000 1.042 108 I CA -1.284 60.039 61.300 0.039 0.000 1.067 108 I CB 2.069 40.055 38.000 -0.023 0.000 1.233 108 I HN 0.306 nan 8.210 nan 0.000 0.431 109 A N 4.066 126.895 122.820 0.016 0.000 2.565 109 A HA -0.013 4.307 4.320 0.000 0.000 0.237 109 A C 0.109 177.705 177.584 0.020 0.000 1.053 109 A CA 0.134 52.182 52.037 0.019 0.000 0.755 109 A CB -0.051 18.953 19.000 0.008 0.000 0.980 109 A HN 0.807 nan 8.150 nan 0.000 0.506 110 D N 1.698 122.118 120.400 0.034 0.000 2.531 110 D HA 0.328 4.968 4.640 0.000 0.000 0.239 110 D C 1.457 177.771 176.300 0.024 0.000 1.144 110 D CA 1.929 55.955 54.000 0.043 0.000 0.869 110 D CB 0.122 40.947 40.800 0.041 0.000 1.160 110 D HN 1.312 nan 8.370 nan 0.000 0.484 111 G N 2.138 110.950 108.800 0.021 0.000 2.245 111 G HA2 -0.204 3.756 3.960 0.000 0.000 0.264 111 G HA3 -0.204 3.756 3.960 0.000 0.000 0.264 111 G C 0.724 175.618 174.900 -0.009 0.000 0.985 111 G CA 0.498 45.604 45.100 0.010 0.000 0.625 111 G HN 0.940 nan 8.290 nan 0.000 0.536 112 G N -0.928 107.859 108.800 -0.021 0.000 2.583 112 G HA2 0.805 4.765 3.960 0.000 0.000 0.280 112 G HA3 0.805 4.765 3.960 0.000 0.000 0.280 112 G C 0.088 174.921 174.900 -0.111 0.000 1.376 112 G CA 0.824 45.901 45.100 -0.040 0.000 1.043 112 G HN 1.463 nan 8.290 nan 0.000 0.538 113 T N -1.332 113.138 114.554 -0.141 0.000 2.903 113 T HA 0.716 5.066 4.350 0.000 0.000 0.299 113 T C -2.890 171.672 174.700 -0.229 0.000 1.093 113 T CA -1.396 60.495 62.100 -0.347 0.000 1.002 113 T CB 2.355 70.932 68.868 -0.486 0.000 1.127 113 T HN 0.496 nan 8.240 nan 0.000 0.488 114 P HA 0.306 nan 4.420 nan 0.000 0.277 114 P C -0.815 176.544 177.300 0.099 0.000 1.240 114 P CA -0.290 62.761 63.100 -0.081 0.000 0.798 114 P CB 0.517 32.144 31.700 -0.121 0.000 0.979 115 D N 0.325 120.787 120.400 0.103 0.000 2.344 115 D HA 0.057 4.697 4.640 0.000 0.000 0.244 115 D C 1.482 177.867 176.300 0.143 0.000 1.134 115 D CA -0.603 53.475 54.000 0.131 0.000 0.930 115 D CB 0.298 41.146 40.800 0.081 0.000 1.175 115 D HN 0.300 nan 8.370 nan 0.000 0.437 116 I N -0.119 120.519 120.570 0.113 0.000 2.248 116 I HA -0.280 3.890 4.170 0.000 0.000 0.248 116 I C 2.297 178.456 176.117 0.071 0.000 1.107 116 I CA 1.624 62.971 61.300 0.079 0.000 1.373 116 I CB -0.759 37.238 38.000 -0.005 0.000 1.055 116 I HN 0.518 nan 8.210 nan 0.000 0.418 117 A N 0.415 123.274 122.820 0.064 0.000 1.873 117 A HA -0.206 4.114 4.320 0.000 0.000 0.215 117 A C 2.558 180.190 177.584 0.080 0.000 1.186 117 A CA 2.205 54.282 52.037 0.067 0.000 0.616 117 A CB -0.821 18.215 19.000 0.060 0.000 0.823 117 A HN 0.426 nan 8.150 nan 0.000 0.442 118 S N -1.305 114.447 115.700 0.086 0.000 2.345 118 S HA -0.190 4.280 4.470 0.000 0.000 0.220 118 S C 2.098 176.722 174.600 0.041 0.000 1.031 118 S CA 1.456 59.713 58.200 0.095 0.000 0.996 118 S CB -0.943 62.322 63.200 0.109 0.000 0.882 118 S HN 0.736 nan 8.310 nan 0.000 0.445 119 C N 0.949 120.285 119.300 0.059 0.000 2.411 119 C HA -0.071 4.389 4.460 0.000 0.000 0.279 119 C C 3.055 178.069 174.990 0.039 0.000 1.288 119 C CA 0.988 60.032 59.018 0.044 0.000 1.764 119 C CB -2.008 25.845 27.740 0.189 0.000 1.974 119 C HN 0.818 nan 8.230 nan 0.000 0.498 120 C N 0.457 119.800 119.300 0.072 0.000 2.432 120 C HA -0.090 4.370 4.460 0.000 0.000 0.277 120 C C 2.655 177.660 174.990 0.024 0.000 1.249 120 C CA 1.799 60.862 59.018 0.076 0.000 1.725 120 C CB -1.448 26.351 27.740 0.098 0.000 2.028 120 C HN 0.677 nan 8.230 nan 0.000 0.477 121 E N 0.060 120.275 120.200 0.025 0.000 2.077 121 E HA -0.175 4.175 4.350 0.000 0.000 0.193 121 E C 1.963 178.533 176.600 -0.050 0.000 0.989 121 E CA 1.529 57.947 56.400 0.030 0.000 0.800 121 E CB -0.175 29.584 29.700 0.099 0.000 0.746 121 E HN 0.693 nan 8.360 nan 0.000 0.452 122 I N 0.734 121.192 120.570 -0.187 0.000 2.179 122 I HA -0.297 3.873 4.170 0.000 0.000 0.242 122 I C 2.437 178.434 176.117 -0.201 0.000 1.088 122 I CA 0.842 62.020 61.300 -0.203 0.000 1.357 122 I CB -0.246 37.626 38.000 -0.213 0.000 1.051 122 I HN 0.187 nan 8.210 nan 0.000 0.409 123 M N 0.027 119.458 119.600 -0.282 0.000 2.213 123 M HA -0.179 4.301 4.480 0.000 0.000 0.263 123 M C 2.077 178.094 176.300 -0.471 0.000 1.062 123 M CA 1.732 56.696 55.300 -0.559 0.000 1.105 123 M CB -1.065 30.978 32.600 -0.929 0.000 1.385 123 M HN 0.278 nan 8.290 nan 0.000 0.417 124 E N 0.175 120.259 120.200 -0.193 0.000 2.051 124 E HA -0.138 4.212 4.350 0.000 0.000 0.189 124 E C 1.951 178.587 176.600 0.059 0.000 0.979 124 E CA 0.898 57.293 56.400 -0.008 0.000 0.803 124 E CB 0.018 29.761 29.700 0.071 0.000 0.761 124 E HN 0.552 nan 8.360 nan 0.000 0.451 125 E N 0.709 120.988 120.200 0.132 0.000 2.110 125 E HA -0.193 4.157 4.350 0.000 0.000 0.193 125 E C 2.192 178.946 176.600 0.258 0.000 0.988 125 E CA 0.753 57.343 56.400 0.316 0.000 0.804 125 E CB -0.071 29.994 29.700 0.609 0.000 0.745 125 E HN 0.239 nan 8.360 nan 0.000 0.458 126 L N 0.612 121.812 121.223 -0.038 0.000 2.027 126 L HA -0.165 4.175 4.340 0.000 0.000 0.206 126 L C 2.615 179.430 176.870 -0.092 0.000 1.074 126 L CA 1.330 56.014 54.840 -0.260 0.000 0.745 126 L CB -0.532 41.248 42.059 -0.464 0.000 0.898 126 L HN 0.146 nan 8.230 nan 0.000 0.433 127 T N -1.238 113.285 114.554 -0.053 0.000 2.788 127 T HA -0.181 4.169 4.350 0.000 0.000 0.268 127 T C 1.851 176.569 174.700 0.031 0.000 1.044 127 T CA 1.850 63.964 62.100 0.024 0.000 1.139 127 T CB -0.272 68.686 68.868 0.152 0.000 0.867 127 T HN 0.363 nan 8.240 nan 0.000 0.454 128 T N 1.322 115.915 114.554 0.066 0.000 2.746 128 T HA -0.136 4.214 4.350 0.000 0.000 0.267 128 T C 2.330 177.071 174.700 0.067 0.000 1.039 128 T CA 1.300 63.448 62.100 0.079 0.000 1.142 128 T CB -0.735 68.206 68.868 0.121 0.000 0.866 128 T HN 0.471 nan 8.240 nan 0.000 0.444 129 C N 1.059 120.413 119.300 0.091 0.000 2.429 129 C HA 0.039 4.499 4.460 0.000 0.000 0.277 129 C C 2.703 177.691 174.990 -0.005 0.000 1.262 129 C CA 0.272 59.340 59.018 0.084 0.000 1.733 129 C CB -1.486 26.328 27.740 0.123 0.000 2.010 129 C HN 0.505 nan 8.230 nan 0.000 0.483 130 L N 0.837 122.029 121.223 -0.051 0.000 1.970 130 L HA -0.170 4.170 4.340 0.000 0.000 0.212 130 L C 2.566 179.239 176.870 -0.329 0.000 1.071 130 L CA 1.471 56.225 54.840 -0.144 0.000 0.751 130 L CB -0.745 41.248 42.059 -0.110 0.000 0.889 130 L HN 0.238 nan 8.230 nan 0.000 0.432 131 K N 0.209 120.471 120.400 -0.230 0.000 2.442 131 K HA -0.125 4.195 4.320 0.000 0.000 0.199 131 K C 1.054 177.501 176.600 -0.255 0.000 1.044 131 K CA 0.969 57.092 56.287 -0.273 0.000 0.941 131 K CB -0.638 31.818 32.500 -0.073 0.000 0.759 131 K HN 0.358 nan 8.250 nan 0.000 0.472 132 N N -0.272 118.350 118.700 -0.131 0.000 2.214 132 N HA 0.044 4.784 4.740 0.000 0.000 0.214 132 N C -0.831 174.824 175.510 0.242 0.000 1.132 132 N CA -0.197 52.925 53.050 0.121 0.000 0.856 132 N CB -0.028 38.527 38.487 0.115 0.000 1.020 132 N HN 0.067 nan 8.380 nan 0.000 0.509 133 Y N -0.475 119.857 120.300 0.052 0.000 3.389 133 Y HA -0.290 4.261 4.550 0.000 0.000 0.213 133 Y C -0.137 175.794 175.900 0.051 0.000 1.272 133 Y CA 0.104 58.232 58.100 0.048 0.000 1.444 133 Y CB -1.953 36.527 38.460 0.034 0.000 1.445 133 Y HN 0.037 nan 8.280 nan 0.000 0.583 134 R N 1.414 121.983 120.500 0.114 0.000 2.265 134 R HA 0.251 4.591 4.340 0.000 0.000 0.314 134 R C 0.459 176.824 176.300 0.109 0.000 1.053 134 R CA -0.837 55.331 56.100 0.114 0.000 0.931 134 R CB 1.076 31.445 30.300 0.115 0.000 1.024 134 R HN 0.282 nan 8.270 nan 0.000 0.457 135 K N 1.961 122.426 120.400 0.108 0.000 2.402 135 K HA 0.040 4.360 4.320 0.000 0.000 0.285 135 K C -0.692 176.007 176.600 0.165 0.000 1.054 135 K CA 0.594 56.958 56.287 0.127 0.000 1.001 135 K CB 0.439 32.998 32.500 0.098 0.000 0.946 135 K HN 0.390 nan 8.250 nan 0.000 0.473 136 T N 4.572 119.250 114.554 0.206 0.000 2.863 136 T HA 0.467 4.817 4.350 0.000 0.000 0.285 136 T C -1.388 173.403 174.700 0.151 0.000 1.009 136 T CA -0.747 61.448 62.100 0.160 0.000 0.989 136 T CB 1.252 70.181 68.868 0.102 0.000 1.004 136 T HN 0.425 nan 8.240 nan 0.000 0.455 137 L N 4.137 125.397 121.223 0.061 0.000 2.401 137 L HA 0.827 5.167 4.340 0.000 0.000 0.266 137 L C -1.269 175.590 176.870 -0.019 0.000 0.991 137 L CA -0.851 53.963 54.840 -0.043 0.000 0.818 137 L CB 1.548 43.548 42.059 -0.098 0.000 1.321 137 L HN 0.782 nan 8.230 nan 0.000 0.413 138 I N 0.994 121.542 120.570 -0.037 0.000 2.934 138 I HA 0.850 5.020 4.170 0.000 0.000 0.306 138 I C -1.577 174.566 176.117 0.043 0.000 1.110 138 I CA -0.467 60.806 61.300 -0.044 0.000 1.019 138 I CB 2.319 40.344 38.000 0.042 0.000 1.227 138 I HN 0.953 nan 8.210 nan 0.000 0.434 139 H N 1.698 120.715 119.070 -0.088 0.000 3.037 139 H HA 0.691 5.247 4.556 0.000 0.000 0.336 139 H C -1.310 174.077 175.328 0.099 0.000 1.323 139 H CA -0.155 55.905 56.048 0.021 0.000 1.159 139 H CB 1.001 30.755 29.762 -0.013 0.000 1.882 139 H HN 0.754 nan 8.280 nan 0.000 0.535 140 S N 0.924 116.851 115.700 0.377 0.000 4.225 140 S HA 0.193 4.663 4.470 0.000 0.000 0.215 140 S C 0.776 175.608 174.600 0.386 0.000 1.051 140 S CA -0.105 58.316 58.200 0.368 0.000 1.729 140 S CB 0.064 63.453 63.200 0.315 0.000 0.892 140 S HN 0.748 nan 8.310 nan 0.000 0.720 141 Y N 1.057 121.426 120.300 0.114 0.000 2.217 141 Y HA 0.377 4.927 4.550 0.000 0.000 0.286 141 Y C 2.203 178.055 175.900 -0.080 0.000 1.117 141 Y CA 0.883 58.964 58.100 -0.031 0.000 1.113 141 Y CB -0.502 37.882 38.460 -0.126 0.000 1.053 141 Y HN 0.607 nan 8.280 nan 0.000 0.501 142 G N -0.582 108.080 108.800 -0.231 0.000 3.088 142 G HA2 0.227 4.187 3.960 0.000 0.000 0.217 142 G HA3 0.227 4.187 3.960 0.000 0.000 0.217 142 G C 0.697 175.513 174.900 -0.140 0.000 1.159 142 G CA 0.105 44.991 45.100 -0.356 0.000 0.760 142 G HN 0.792 nan 8.290 nan 0.000 0.550 143 G N -0.145 108.636 108.800 -0.033 0.000 2.334 143 G HA2 -0.105 3.855 3.960 0.000 0.000 0.279 143 G HA3 -0.105 3.855 3.960 0.000 0.000 0.279 143 G C 0.332 175.223 174.900 -0.016 0.000 0.918 143 G CA 0.679 45.779 45.100 -0.001 0.000 1.314 143 G HN 0.822 nan 8.290 nan 0.000 0.463 144 L N -1.174 120.046 121.223 -0.006 0.000 4.379 144 L HA 0.402 4.742 4.340 0.000 0.000 0.437 144 L C 1.796 178.664 176.870 -0.004 0.000 0.984 144 L CA 1.815 56.650 54.840 -0.009 0.000 1.693 144 L CB -0.447 41.602 42.059 -0.018 0.000 1.966 144 L HN 0.525 nan 8.230 nan 0.000 0.629 145 G N -0.704 108.098 108.800 0.003 0.000 2.727 145 G HA2 0.141 4.101 3.960 0.000 0.000 0.212 145 G HA3 0.141 4.101 3.960 0.000 0.000 0.212 145 G C 1.118 175.995 174.900 -0.038 0.000 2.076 145 G CA 0.277 45.372 45.100 -0.007 0.000 0.744 145 G HN 0.037 nan 8.290 nan 0.000 0.775 146 R N 0.720 121.201 120.500 -0.033 0.000 2.112 146 R HA -0.142 4.198 4.340 0.000 0.000 0.242 146 R C 3.007 179.203 176.300 -0.173 0.000 1.137 146 R CA 2.261 58.293 56.100 -0.113 0.000 0.944 146 R CB -0.476 29.804 30.300 -0.034 0.000 0.857 146 R HN 0.440 nan 8.270 nan 0.000 0.435 147 S N 0.233 115.947 115.700 0.023 0.000 2.368 147 S HA -0.186 4.284 4.470 0.000 0.000 0.225 147 S C 2.290 176.868 174.600 -0.037 0.000 1.030 147 S CA 1.413 59.668 58.200 0.092 0.000 0.999 147 S CB -0.653 62.669 63.200 0.202 0.000 0.844 147 S HN 0.406 nan 8.310 nan 0.000 0.459 148 C N 1.355 120.630 119.300 -0.043 0.000 2.440 148 C HA 0.110 4.570 4.460 0.000 0.000 0.278 148 C C 2.570 177.494 174.990 -0.110 0.000 1.295 148 C CA 0.377 59.361 59.018 -0.057 0.000 1.738 148 C CB -1.543 26.177 27.740 -0.033 0.000 1.987 148 C HN 0.558 nan 8.230 nan 0.000 0.492 149 L N 1.052 122.183 121.223 -0.153 0.000 2.012 149 L HA -0.096 4.244 4.340 0.000 0.000 0.210 149 L C 2.488 179.184 176.870 -0.290 0.000 1.073 149 L CA 1.952 56.666 54.840 -0.210 0.000 0.748 149 L CB -0.749 41.153 42.059 -0.262 0.000 0.891 149 L HN 0.200 nan 8.230 nan 0.000 0.431 150 V N -0.090 119.601 119.914 -0.373 0.000 2.358 150 V HA -0.251 3.869 4.120 0.000 0.000 0.246 150 V C 2.788 178.708 176.094 -0.289 0.000 1.047 150 V CA 1.522 63.566 62.300 -0.426 0.000 1.035 150 V CB -1.245 30.187 31.823 -0.651 0.000 0.658 150 V HN 0.611 nan 8.190 nan 0.000 0.452 151 A N 0.171 122.874 122.820 -0.195 0.000 1.883 151 A HA -0.189 4.131 4.320 0.000 0.000 0.217 151 A C 2.412 179.913 177.584 -0.139 0.000 1.186 151 A CA 2.310 54.265 52.037 -0.136 0.000 0.624 151 A CB -0.880 18.072 19.000 -0.080 0.000 0.822 151 A HN 0.591 nan 8.150 nan 0.000 0.444 152 A N -1.390 121.344 122.820 -0.144 0.000 1.972 152 A HA -0.131 4.189 4.320 0.000 0.000 0.219 152 A C 2.272 179.743 177.584 -0.189 0.000 1.169 152 A CA 1.607 53.565 52.037 -0.131 0.000 0.635 152 A CB -1.150 17.785 19.000 -0.109 0.000 0.810 152 A HN 0.603 nan 8.150 nan 0.000 0.446 153 C N -1.469 117.645 119.300 -0.310 0.000 2.453 153 C HA -0.041 4.419 4.460 0.000 0.000 0.277 153 C C 2.507 177.340 174.990 -0.261 0.000 1.262 153 C CA 1.067 59.751 59.018 -0.556 0.000 1.718 153 C CB -1.310 25.962 27.740 -0.779 0.000 2.031 153 C HN 0.691 nan 8.230 nan 0.000 0.480 154 L N 0.871 121.985 121.223 -0.182 0.000 2.013 154 L HA -0.154 4.186 4.340 0.000 0.000 0.212 154 L C 2.309 179.220 176.870 0.068 0.000 1.073 154 L CA 1.889 56.699 54.840 -0.051 0.000 0.753 154 L CB -0.806 41.182 42.059 -0.117 0.000 0.890 154 L HN 0.327 nan 8.230 nan 0.000 0.432 155 L N -1.599 119.621 121.223 -0.005 0.000 1.990 155 L HA -0.271 4.069 4.340 0.000 0.000 0.213 155 L C 2.520 179.423 176.870 0.055 0.000 1.072 155 L CA 1.053 55.900 54.840 0.010 0.000 0.755 155 L CB -0.819 41.224 42.059 -0.026 0.000 0.889 155 L HN 0.299 nan 8.230 nan 0.000 0.432 156 L N -1.031 120.233 121.223 0.068 0.000 2.079 156 L HA -0.266 4.074 4.340 0.000 0.000 0.210 156 L C 2.395 179.402 176.870 0.228 0.000 1.081 156 L CA 1.757 56.681 54.840 0.139 0.000 0.752 156 L CB -0.981 41.201 42.059 0.205 0.000 0.896 156 L HN 0.210 nan 8.230 nan 0.000 0.433 157 Y N -0.651 119.748 120.300 0.165 0.000 2.200 157 Y HA -0.190 4.360 4.550 0.000 0.000 0.290 157 Y C 2.229 178.165 175.900 0.060 0.000 1.137 157 Y CA 1.576 59.770 58.100 0.157 0.000 1.163 157 Y CB -0.052 38.506 38.460 0.165 0.000 0.988 157 Y HN 0.117 nan 8.280 nan 0.000 0.518 158 L N -0.852 120.456 121.223 0.141 0.000 2.418 158 L HA 0.044 4.384 4.340 0.000 0.000 0.218 158 L C 0.784 177.635 176.870 -0.031 0.000 1.125 158 L CA 0.554 55.408 54.840 0.023 0.000 0.835 158 L CB -0.096 42.004 42.059 0.068 0.000 0.953 158 L HN 0.044 nan 8.230 nan 0.000 0.454 159 S N -1.097 114.594 115.700 -0.014 0.000 2.538 159 S HA 0.277 4.747 4.470 0.000 0.000 0.288 159 S C -0.060 174.524 174.600 -0.027 0.000 1.108 159 S CA -0.770 57.415 58.200 -0.026 0.000 0.971 159 S CB 1.323 64.514 63.200 -0.016 0.000 1.041 159 S HN 0.080 nan 8.310 nan 0.000 0.483 160 D N 2.313 122.690 120.400 -0.039 0.000 2.360 160 D HA 0.080 4.720 4.640 0.000 0.000 0.210 160 D C 1.491 177.772 176.300 -0.031 0.000 1.047 160 D CA 0.689 54.666 54.000 -0.039 0.000 0.854 160 D CB 0.456 41.227 40.800 -0.049 0.000 0.936 160 D HN 0.702 nan 8.370 nan 0.000 0.514 161 T N -1.827 112.711 114.554 -0.027 0.000 3.023 161 T HA 0.224 4.574 4.350 0.000 0.000 0.253 161 T C 0.898 175.584 174.700 -0.023 0.000 1.038 161 T CA -0.381 61.704 62.100 -0.024 0.000 0.962 161 T CB 0.499 69.354 68.868 -0.022 0.000 1.018 161 T HN 0.036 nan 8.240 nan 0.000 0.521 162 I N 3.508 124.065 120.570 -0.022 0.000 2.395 162 I HA 0.445 4.615 4.170 0.000 0.000 0.289 162 I C 0.405 176.501 176.117 -0.035 0.000 1.023 162 I CA -0.675 60.610 61.300 -0.024 0.000 1.350 162 I CB 1.259 39.246 38.000 -0.021 0.000 1.409 162 I HN 0.344 nan 8.210 nan 0.000 0.507 163 S N 6.829 122.505 115.700 -0.041 0.000 2.645 163 S HA 0.435 4.905 4.470 0.000 0.000 0.266 163 S C -1.954 172.583 174.600 -0.105 0.000 1.258 163 S CA -0.955 57.203 58.200 -0.071 0.000 0.990 163 S CB 1.229 64.398 63.200 -0.053 0.000 0.967 163 S HN 0.527 nan 8.310 nan 0.000 0.556 164 P HA -0.086 nan 4.420 nan 0.000 0.217 164 P C 1.311 178.533 177.300 -0.129 0.000 1.150 164 P CA 1.060 63.995 63.100 -0.274 0.000 0.832 164 P CB 0.012 31.259 31.700 -0.754 0.000 0.787 165 E N 0.071 120.232 120.200 -0.065 0.000 2.106 165 E HA -0.183 4.167 4.350 0.000 0.000 0.192 165 E C 1.931 178.545 176.600 0.024 0.000 0.984 165 E CA 1.160 57.587 56.400 0.045 0.000 0.806 165 E CB -1.039 28.717 29.700 0.092 0.000 0.750 165 E HN 0.436 nan 8.360 nan 0.000 0.458 166 Q N 0.688 120.486 119.800 -0.003 0.000 2.123 166 Q HA 0.030 4.370 4.340 0.000 0.000 0.199 166 Q C 2.266 178.261 176.000 -0.009 0.000 0.966 166 Q CA 1.325 57.126 55.803 -0.002 0.000 0.845 166 Q CB -0.214 28.518 28.738 -0.010 0.000 0.907 166 Q HN 0.348 nan 8.270 nan 0.000 0.439 167 A N 1.011 123.816 122.820 -0.024 0.000 1.940 167 A HA -0.187 4.133 4.320 0.000 0.000 0.219 167 A C 2.023 179.597 177.584 -0.016 0.000 1.176 167 A CA 1.160 53.180 52.037 -0.029 0.000 0.631 167 A CB -0.618 18.352 19.000 -0.050 0.000 0.814 167 A HN 0.301 nan 8.150 nan 0.000 0.446 168 I N -0.188 120.384 120.570 0.003 0.000 2.226 168 I HA -0.238 3.932 4.170 0.000 0.000 0.245 168 I C 1.888 178.020 176.117 0.025 0.000 1.100 168 I CA 1.482 62.799 61.300 0.027 0.000 1.374 168 I CB -0.423 37.623 38.000 0.076 0.000 1.057 168 I HN 0.269 nan 8.210 nan 0.000 0.413 169 D N 0.482 120.897 120.400 0.026 0.000 2.144 169 D HA -0.141 4.499 4.640 0.000 0.000 0.199 169 D C 2.377 178.686 176.300 0.015 0.000 0.984 169 D CA 1.296 55.309 54.000 0.023 0.000 0.834 169 D CB -0.106 40.707 40.800 0.022 0.000 0.955 169 D HN 0.208 nan 8.370 nan 0.000 0.465 170 S N 0.511 116.214 115.700 0.006 0.000 2.359 170 S HA -0.103 4.368 4.470 0.000 0.000 0.224 170 S C 1.920 176.524 174.600 0.007 0.000 1.035 170 S CA 0.533 58.735 58.200 0.003 0.000 1.018 170 S CB -0.097 63.097 63.200 -0.010 0.000 0.876 170 S HN 0.227 nan 8.310 nan 0.000 0.448 171 L N 1.158 122.382 121.223 0.001 0.000 2.291 171 L HA 0.074 4.414 4.340 0.000 0.000 0.214 171 L C 2.315 179.190 176.870 0.010 0.000 1.120 171 L CA 1.302 56.143 54.840 0.001 0.000 0.799 171 L CB -0.960 41.092 42.059 -0.011 0.000 0.925 171 L HN 0.291 nan 8.230 nan 0.000 0.446 172 R N -0.225 120.284 120.500 0.014 0.000 2.093 172 R HA -0.158 4.182 4.340 0.000 0.000 0.224 172 R C 1.854 178.165 176.300 0.019 0.000 1.101 172 R CA 1.308 57.418 56.100 0.017 0.000 0.979 172 R CB -0.127 30.185 30.300 0.020 0.000 0.877 172 R HN 0.252 nan 8.270 nan 0.000 0.441 173 D N 0.514 120.927 120.400 0.022 0.000 2.144 173 D HA -0.164 4.476 4.640 0.000 0.000 0.199 173 D C 1.692 178.013 176.300 0.035 0.000 0.984 173 D CA 0.777 54.794 54.000 0.027 0.000 0.834 173 D CB 0.112 40.929 40.800 0.029 0.000 0.955 173 D HN 0.019 nan 8.370 nan 0.000 0.465 174 L N -0.004 121.240 121.223 0.035 0.000 2.068 174 L HA 0.071 4.411 4.340 0.000 0.000 0.204 174 L C 1.699 178.593 176.870 0.039 0.000 1.076 174 L CA 1.546 56.413 54.840 0.046 0.000 0.753 174 L CB -0.556 41.526 42.059 0.039 0.000 0.910 174 L HN 0.059 nan 8.230 nan 0.000 0.439 175 R N -0.406 120.108 120.500 0.023 0.000 2.307 175 R HA 0.363 4.703 4.340 0.000 0.000 0.200 175 R C 0.446 176.751 176.300 0.007 0.000 0.893 175 R CA 0.694 56.803 56.100 0.015 0.000 1.042 175 R CB 0.404 30.706 30.300 0.005 0.000 1.059 175 R HN 0.445 nan 8.270 nan 0.000 0.530 176 G N -0.238 108.568 108.800 0.009 0.000 2.362 176 G HA2 -0.202 3.758 3.960 0.000 0.000 0.656 176 G HA3 -0.202 3.758 3.960 0.000 0.000 0.656 176 G C 0.350 175.254 174.900 0.006 0.000 1.376 176 G CA -0.158 44.944 45.100 0.004 0.000 0.971 176 G HN -0.004 nan 8.290 nan 0.000 0.636 177 S N -1.003 114.700 115.700 0.005 0.000 2.465 177 S HA 0.101 4.571 4.470 0.000 0.000 0.241 177 S C 2.060 176.664 174.600 0.006 0.000 1.000 177 S CA 1.950 60.154 58.200 0.007 0.000 0.964 177 S CB 0.055 63.258 63.200 0.005 0.000 0.763 177 S HN 2.086 nan 8.310 nan 0.000 0.512 178 G N 0.340 109.141 108.800 0.003 0.000 3.233 178 G HA2 0.559 4.519 3.960 0.000 0.000 0.227 178 G HA3 0.559 4.519 3.960 0.000 0.000 0.227 178 G C 0.863 175.766 174.900 0.005 0.000 1.175 178 G CA 0.164 45.265 45.100 0.002 0.000 0.781 178 G HN 0.669 nan 8.290 nan 0.000 0.542 179 A N 1.336 124.161 122.820 0.007 0.000 3.282 179 A HA 0.078 4.398 4.320 0.000 0.000 0.169 179 A C 0.898 178.489 177.584 0.012 0.000 0.727 179 A CA 0.518 52.559 52.037 0.007 0.000 1.213 179 A CB -0.559 18.446 19.000 0.009 0.000 0.810 179 A HN 0.261 nan 8.150 nan 0.000 0.513 180 I N 0.518 121.099 120.570 0.019 0.000 2.624 180 I HA -0.008 4.162 4.170 0.000 0.000 0.307 180 I C 1.471 177.621 176.117 0.055 0.000 1.191 180 I CA 0.770 62.089 61.300 0.032 0.000 1.708 180 I CB -0.363 37.662 38.000 0.043 0.000 1.521 180 I HN 0.586 nan 8.210 nan 0.000 0.805 181 Q N 2.257 122.078 119.800 0.035 0.000 2.373 181 Q HA 0.028 4.368 4.340 0.000 0.000 0.210 181 Q C 0.902 176.917 176.000 0.025 0.000 0.913 181 Q CA 0.269 56.088 55.803 0.027 0.000 0.911 181 Q CB 0.513 29.258 28.738 0.011 0.000 1.040 181 Q HN 0.718 nan 8.270 nan 0.000 0.521 182 T N -2.216 112.359 114.554 0.034 0.000 2.907 182 T HA 0.188 4.538 4.350 0.000 0.000 0.298 182 T C 1.274 176.014 174.700 0.066 0.000 1.017 182 T CA -0.442 61.678 62.100 0.033 0.000 1.118 182 T CB 0.786 69.672 68.868 0.029 0.000 0.948 182 T HN 0.174 nan 8.240 nan 0.000 0.531 183 I N 1.485 122.081 120.570 0.043 0.000 2.264 183 I HA -0.143 4.027 4.170 0.000 0.000 0.248 183 I C 2.760 178.961 176.117 0.141 0.000 1.111 183 I CA 1.442 62.788 61.300 0.077 0.000 1.382 183 I CB -0.317 37.694 38.000 0.018 0.000 1.060 183 I HN 0.833 nan 8.210 nan 0.000 0.418 184 K N 0.858 121.316 120.400 0.097 0.000 2.063 184 K HA -0.254 4.066 4.320 0.000 0.000 0.208 184 K C 2.104 178.789 176.600 0.141 0.000 1.048 184 K CA 1.633 57.984 56.287 0.106 0.000 0.928 184 K CB -0.010 32.529 32.500 0.066 0.000 0.713 184 K HN 0.372 nan 8.250 nan 0.000 0.442 185 Q N -0.776 119.092 119.800 0.114 0.000 2.046 185 Q HA -0.214 4.126 4.340 0.000 0.000 0.200 185 Q C 2.006 178.124 176.000 0.197 0.000 0.975 185 Q CA 1.890 57.759 55.803 0.109 0.000 0.836 185 Q CB -0.346 28.423 28.738 0.051 0.000 0.896 185 Q HN 0.399 nan 8.270 nan 0.000 0.428 186 Y N 1.849 122.201 120.300 0.085 0.000 2.114 186 Y HA -0.325 4.225 4.550 0.000 0.000 0.282 186 Y C 1.638 177.638 175.900 0.168 0.000 1.165 186 Y CA 2.063 60.233 58.100 0.116 0.000 1.148 186 Y CB -0.360 38.122 38.460 0.037 0.000 0.972 186 Y HN 0.144 nan 8.280 nan 0.000 0.504 187 N N -1.496 117.323 118.700 0.198 0.000 2.084 187 N HA -0.277 4.463 4.740 0.000 0.000 0.190 187 N C 1.708 177.283 175.510 0.109 0.000 1.030 187 N CA 1.190 54.295 53.050 0.093 0.000 0.849 187 N CB -0.508 38.057 38.487 0.130 0.000 1.012 187 N HN 0.405 nan 8.380 nan 0.000 0.423 188 Y N 1.630 121.957 120.300 0.044 0.000 2.053 188 Y HA -0.237 4.313 4.550 0.000 0.000 0.277 188 Y C 2.116 178.045 175.900 0.048 0.000 1.159 188 Y CA 1.326 59.449 58.100 0.038 0.000 1.125 188 Y CB -0.334 38.127 38.460 0.002 0.000 0.969 188 Y HN 0.027 nan 8.280 nan 0.000 0.492 189 L N -0.028 121.311 121.223 0.193 0.000 2.081 189 L HA -0.224 4.116 4.340 0.000 0.000 0.212 189 L C 0.501 177.359 176.870 -0.021 0.000 1.080 189 L CA 1.599 56.471 54.840 0.054 0.000 0.754 189 L CB -1.831 40.218 42.059 -0.017 0.000 0.893 189 L HN 0.273 nan 8.230 nan 0.000 0.433 190 H N -0.369 118.620 119.070 -0.135 0.000 2.582 190 H HA 0.212 4.768 4.556 0.000 0.000 0.345 190 H C 1.213 176.479 175.328 -0.103 0.000 1.104 190 H CA 0.509 56.469 56.048 -0.146 0.000 1.390 190 H CB 0.632 30.247 29.762 -0.245 0.000 1.461 190 H HN 0.235 nan 8.280 nan 0.000 0.551 191 E N 1.138 121.338 120.200 0.000 0.000 4.174 191 E HA -0.374 3.976 4.350 0.000 0.000 0.374 191 E C 0.389 176.914 176.600 -0.125 0.000 0.582 191 E CA 1.116 57.477 56.400 -0.065 0.000 1.359 191 E CB -1.923 27.736 29.700 -0.068 0.000 1.820 191 E HN 0.559 nan 8.360 nan 0.000 0.388 192 F N 1.749 121.551 119.950 -0.246 0.000 2.102 192 F HA 0.007 4.534 4.527 0.000 0.000 0.298 192 F C 2.641 178.334 175.800 -0.177 0.000 1.105 192 F CA 2.109 59.938 58.000 -0.284 0.000 1.239 192 F CB -0.142 38.732 39.000 -0.210 0.000 0.991 192 F HN -0.056 nan 8.300 nan 0.000 0.474 193 R N 0.466 120.743 120.500 -0.371 0.000 2.083 193 R HA -0.183 4.157 4.340 0.000 0.000 0.237 193 R C 1.948 178.030 176.300 -0.364 0.000 1.137 193 R CA 1.935 57.784 56.100 -0.419 0.000 0.951 193 R CB -0.517 29.680 30.300 -0.171 0.000 0.851 193 R HN 0.368 nan 8.270 nan 0.000 0.434 194 D N 0.096 120.346 120.400 -0.250 0.000 2.117 194 D HA -0.123 4.517 4.640 0.000 0.000 0.198 194 D C 1.670 177.826 176.300 -0.241 0.000 0.982 194 D CA 1.178 55.059 54.000 -0.199 0.000 0.828 194 D CB -0.007 40.715 40.800 -0.129 0.000 0.967 194 D HN 0.181 nan 8.370 nan 0.000 0.464 195 K N 0.439 120.670 120.400 -0.281 0.000 2.097 195 K HA -0.067 4.253 4.320 0.000 0.000 0.206 195 K C 2.075 178.457 176.600 -0.364 0.000 1.049 195 K CA 0.267 56.394 56.287 -0.267 0.000 0.933 195 K CB -0.024 32.325 32.500 -0.251 0.000 0.717 195 K HN 0.088 nan 8.250 nan 0.000 0.442 196 L N 1.027 121.924 121.223 -0.543 0.000 1.988 196 L HA -0.144 4.196 4.340 0.000 0.000 0.207 196 L C 2.259 178.564 176.870 -0.942 0.000 1.071 196 L CA 1.950 56.356 54.840 -0.722 0.000 0.744 196 L CB -1.100 40.447 42.059 -0.852 0.000 0.893 196 L HN 0.163 nan 8.230 nan 0.000 0.433 197 A N 0.401 122.926 122.820 -0.492 0.000 1.971 197 A HA -0.206 4.114 4.320 0.000 0.000 0.222 197 A C 1.728 179.224 177.584 -0.145 0.000 1.182 197 A CA 1.595 53.523 52.037 -0.181 0.000 0.649 197 A CB -1.026 17.913 19.000 -0.101 0.000 0.818 197 A HN 0.600 nan 8.150 nan 0.000 0.458 198 A N -0.213 122.454 122.820 -0.255 0.000 3.046 198 A HA 0.371 4.691 4.320 0.000 0.000 0.259 198 A C 0.721 178.227 177.584 -0.130 0.000 1.843 198 A CA 0.406 52.360 52.037 -0.137 0.000 1.451 198 A CB -0.938 17.985 19.000 -0.128 0.000 1.025 198 A HN 0.700 nan 8.150 nan 0.000 0.625 199 H N 0.134 119.179 119.070 -0.043 0.000 2.355 199 H HA 0.297 4.853 4.556 0.000 0.000 0.312 199 H C 0.934 176.254 175.328 -0.014 0.000 1.051 199 H CA 0.077 56.112 56.048 -0.022 0.000 1.389 199 H CB -0.647 29.107 29.762 -0.013 0.000 1.455 199 H HN 0.426 nan 8.280 nan 0.000 0.575 200 L N 0.000 121.327 121.223 0.174 0.000 2.949 200 L HA 0.000 4.340 4.340 0.000 0.000 0.249 200 L CA 0.000 54.880 54.840 0.068 0.000 0.813 200 L CB 0.000 42.086 42.059 0.045 0.000 0.961 200 L HN 0.000 nan 8.230 nan 0.000 0.502