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 2i13_1_B DATA FIRST_RESID 20 DATA SEQUENCE KPYACPECGK SFSRSDHLAE HQRTHTGEKP YKCPECGKSF SDKKDLTRHQ DATA SEQUENCE RTHTGEKPYK CPECGKSFSQ RANLRAHQRT HTGEKPYACP ECGKSFSQLA DATA SEQUENCE HLRAHQRTHT GEKPYKCPEC GKSFSREDNL HTHQRTHTXX XXXXXXXXXX DATA SEQUENCE XXXRRDALN 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 20 K HA 0.000 nan 4.320 nan 0.000 0.191 20 K C 0.000 176.614 176.600 0.023 0.000 0.988 20 K CA 0.000 56.290 56.287 0.005 0.000 0.838 20 K CB 0.000 32.475 32.500 -0.042 0.000 1.064 21 P HA -0.187 nan 4.420 nan 0.000 0.216 21 P C 0.529 177.870 177.300 0.068 0.000 1.153 21 P CA 1.315 64.444 63.100 0.048 0.000 0.848 21 P CB 0.046 31.773 31.700 0.045 0.000 0.787 22 Y N 0.824 121.188 120.300 0.106 0.000 2.504 22 Y HA 0.613 5.163 4.550 -0.000 0.000 0.351 22 Y C 0.740 176.750 175.900 0.183 0.000 0.988 22 Y CA -1.462 56.719 58.100 0.135 0.000 1.239 22 Y CB -0.147 38.399 38.460 0.144 0.000 1.128 22 Y HN 0.294 nan 8.280 nan 0.000 0.525 23 A N 2.831 125.734 122.820 0.139 0.000 2.312 23 A HA 0.572 4.892 4.320 -0.000 0.000 0.328 23 A C 0.123 177.812 177.584 0.175 0.000 1.158 23 A CA -0.417 51.707 52.037 0.145 0.000 0.821 23 A CB 0.668 19.719 19.000 0.085 0.000 1.170 23 A HN 1.491 nan 8.150 nan 0.000 0.490 24 C N 3.063 122.494 119.300 0.218 0.000 2.514 24 C HA 0.504 4.964 4.460 -0.000 0.000 0.392 24 C C -1.156 173.924 174.990 0.150 0.000 1.294 24 C CA -1.236 57.932 59.018 0.250 0.000 1.957 24 C CB 0.041 28.034 27.740 0.421 0.000 2.541 24 C HN 0.729 nan 8.230 nan 0.000 0.569 25 P HA -0.010 nan 4.420 nan 0.000 0.233 25 P C 1.238 178.541 177.300 0.006 0.000 1.167 25 P CA 1.022 64.152 63.100 0.050 0.000 0.770 25 P CB 0.166 31.890 31.700 0.040 0.000 0.837 26 E N -1.419 118.767 120.200 -0.024 0.000 2.201 26 E HA 0.006 4.355 4.350 -0.000 0.000 0.193 26 E C 1.508 178.017 176.600 -0.151 0.000 0.957 26 E CA 1.093 57.387 56.400 -0.176 0.000 0.858 26 E CB 0.026 29.436 29.700 -0.483 0.000 0.816 26 E HN 0.307 nan 8.360 nan 0.000 0.475 27 C N -2.778 116.521 119.300 -0.002 0.000 3.757 27 C HA 0.646 5.106 4.460 -0.000 0.000 0.358 27 C C 1.633 176.688 174.990 0.108 0.000 1.484 27 C CA 0.544 59.613 59.018 0.085 0.000 1.862 27 C CB 0.595 28.489 27.740 0.256 0.000 2.654 27 C HN 0.436 nan 8.230 nan 0.000 0.699 28 G N 1.376 110.247 108.800 0.117 0.000 2.217 28 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.246 28 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.246 28 G C 0.092 175.030 174.900 0.064 0.000 0.990 28 G CA 0.368 45.516 45.100 0.080 0.000 0.627 28 G HN 0.811 nan 8.290 nan 0.000 0.522 29 K N 2.023 122.471 120.400 0.080 0.000 2.453 29 K HA 0.387 4.707 4.320 -0.000 0.000 0.280 29 K C 1.006 177.552 176.600 -0.090 0.000 1.045 29 K CA 0.602 56.847 56.287 -0.069 0.000 1.059 29 K CB 0.096 32.497 32.500 -0.166 0.000 0.901 29 K HN 0.529 nan 8.250 nan 0.000 0.475 30 S N 3.495 119.064 115.700 -0.217 0.000 2.616 30 S HA 0.544 5.013 4.470 -0.000 0.000 0.277 30 S C -0.488 173.840 174.600 -0.453 0.000 1.234 30 S CA -0.780 57.331 58.200 -0.149 0.000 1.028 30 S CB 0.684 63.840 63.200 -0.074 0.000 0.988 30 S HN 0.387 nan 8.310 nan 0.000 0.522 31 F N 0.201 120.152 119.950 0.002 0.000 2.588 31 F HA 0.454 4.980 4.527 -0.000 0.000 0.314 31 F C 1.502 177.321 175.800 0.033 0.000 1.069 31 F CA -0.767 57.245 58.000 0.020 0.000 0.931 31 F CB 2.337 41.366 39.000 0.048 0.000 1.260 31 F HN 0.765 nan 8.300 nan 0.000 0.465 32 S N 0.485 116.318 115.700 0.220 0.000 2.489 32 S HA 0.222 4.692 4.470 -0.000 0.000 0.228 32 S C 0.560 175.245 174.600 0.142 0.000 0.995 32 S CA 0.268 58.552 58.200 0.139 0.000 0.934 32 S CB -0.021 63.244 63.200 0.108 0.000 0.771 32 S HN 0.613 nan 8.310 nan 0.000 0.522 33 R N -0.410 120.205 120.500 0.191 0.000 2.744 33 R HA 0.688 5.028 4.340 -0.000 0.000 0.279 33 R C 1.070 177.407 176.300 0.061 0.000 0.977 33 R CA 0.399 56.557 56.100 0.095 0.000 0.906 33 R CB 1.400 31.726 30.300 0.044 0.000 1.197 33 R HN 0.179 nan 8.270 nan 0.000 0.463 34 S N 1.292 116.995 115.700 0.005 0.000 2.423 34 S HA -0.178 4.292 4.470 -0.000 0.000 0.231 34 S C 1.413 175.972 174.600 -0.070 0.000 1.014 34 S CA 1.779 59.972 58.200 -0.011 0.000 0.965 34 S CB -0.267 62.929 63.200 -0.006 0.000 0.785 34 S HN 0.766 nan 8.310 nan 0.000 0.495 35 D N 0.304 120.617 120.400 -0.145 0.000 2.149 35 D HA -0.146 4.494 4.640 -0.000 0.000 0.201 35 D C 1.359 177.532 176.300 -0.212 0.000 0.972 35 D CA 1.115 54.998 54.000 -0.195 0.000 0.835 35 D CB -0.881 39.769 40.800 -0.250 0.000 0.966 35 D HN 0.516 nan 8.370 nan 0.000 0.476 36 H N 0.129 119.118 119.070 -0.134 0.000 2.462 36 H HA 0.081 4.637 4.556 -0.000 0.000 0.292 36 H C 2.122 177.079 175.328 -0.619 0.000 1.049 36 H CA 0.247 56.122 56.048 -0.289 0.000 1.334 36 H CB 0.022 29.670 29.762 -0.191 0.000 1.404 36 H HN 0.164 nan 8.280 nan 0.000 0.544 37 L N 0.506 121.484 121.223 -0.409 0.000 2.093 37 L HA -0.058 4.282 4.340 -0.000 0.000 0.208 37 L C 2.270 179.058 176.870 -0.138 0.000 1.085 37 L CA 1.383 56.002 54.840 -0.368 0.000 0.755 37 L CB -0.731 41.291 42.059 -0.061 0.000 0.904 37 L HN 0.172 nan 8.230 nan 0.000 0.435 38 A N -0.265 122.502 122.820 -0.088 0.000 1.930 38 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 38 A C 2.041 179.610 177.584 -0.026 0.000 1.175 38 A CA 1.600 53.618 52.037 -0.032 0.000 0.627 38 A CB -0.398 18.591 19.000 -0.019 0.000 0.815 38 A HN 0.524 nan 8.150 nan 0.000 0.443 39 E N -1.468 118.709 120.200 -0.038 0.000 2.072 39 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 39 E C 1.945 178.525 176.600 -0.032 0.000 0.985 39 E CA 1.311 57.708 56.400 -0.005 0.000 0.801 39 E CB -0.242 29.475 29.700 0.029 0.000 0.750 39 E HN 0.837 nan 8.360 nan 0.000 0.452 40 H N 0.887 119.842 119.070 -0.193 0.000 2.353 40 H HA -0.068 4.488 4.556 -0.000 0.000 0.300 40 H C 1.875 177.136 175.328 -0.111 0.000 1.090 40 H CA 1.830 57.776 56.048 -0.170 0.000 1.327 40 H CB 0.076 29.686 29.762 -0.254 0.000 1.383 40 H HN 0.111 nan 8.280 nan 0.000 0.508 41 Q N 0.000 119.710 119.800 -0.150 0.000 2.234 41 Q HA -0.143 4.197 4.340 -0.000 0.000 0.206 41 Q C 2.190 178.131 176.000 -0.099 0.000 0.980 41 Q CA 1.260 57.012 55.803 -0.084 0.000 0.869 41 Q CB -0.009 28.750 28.738 0.036 0.000 0.912 41 Q HN 0.557 nan 8.270 nan 0.000 0.436 42 R N -0.017 120.425 120.500 -0.096 0.000 2.237 42 R HA -0.066 4.274 4.340 -0.000 0.000 0.219 42 R C 2.288 178.528 176.300 -0.100 0.000 1.080 42 R CA 1.500 57.565 56.100 -0.059 0.000 0.995 42 R CB -0.253 30.041 30.300 -0.009 0.000 0.875 42 R HN 0.348 nan 8.270 nan 0.000 0.462 43 T N -2.270 112.149 114.554 -0.225 0.000 3.055 43 T HA -0.038 4.312 4.350 -0.000 0.000 0.265 43 T C 1.492 176.057 174.700 -0.225 0.000 1.111 43 T CA 0.690 62.648 62.100 -0.236 0.000 1.118 43 T CB -0.068 68.627 68.868 -0.288 0.000 0.909 43 T HN 0.228 nan 8.240 nan 0.000 0.501 44 H N 1.944 120.935 119.070 -0.132 0.000 2.344 44 H HA 0.085 4.641 4.556 -0.000 0.000 0.307 44 H C 2.926 178.222 175.328 -0.053 0.000 1.057 44 H CA 2.091 58.087 56.048 -0.088 0.000 1.373 44 H CB -0.765 28.939 29.762 -0.098 0.000 1.421 44 H HN 0.620 nan 8.280 nan 0.000 0.532 45 T N -2.116 112.484 114.554 0.077 0.000 2.951 45 T HA 0.064 4.414 4.350 -0.000 0.000 0.268 45 T C 1.770 176.473 174.700 0.005 0.000 1.073 45 T CA 1.257 63.375 62.100 0.030 0.000 1.134 45 T CB -0.373 68.505 68.868 0.016 0.000 0.884 45 T HN 0.569 nan 8.240 nan 0.000 0.479 46 G N 1.099 109.894 108.800 -0.008 0.000 2.143 46 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.249 46 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.249 46 G C -0.215 174.669 174.900 -0.026 0.000 0.981 46 G CA 0.174 45.261 45.100 -0.021 0.000 0.665 46 G HN 0.793 nan 8.290 nan 0.000 0.528 47 E N 0.697 120.885 120.200 -0.020 0.000 2.299 47 E HA 0.350 4.700 4.350 -0.000 0.000 0.272 47 E C 0.041 176.633 176.600 -0.013 0.000 1.043 47 E CA 0.063 56.450 56.400 -0.022 0.000 0.895 47 E CB 0.180 29.869 29.700 -0.019 0.000 1.011 47 E HN 0.327 nan 8.360 nan 0.000 0.432 48 K N 5.862 126.247 120.400 -0.026 0.000 2.624 48 K HA 0.220 4.540 4.320 -0.000 0.000 0.200 48 K C -2.097 174.485 176.600 -0.030 0.000 1.036 48 K CA -1.537 54.748 56.287 -0.004 0.000 1.029 48 K CB 1.492 33.958 32.500 -0.056 0.000 1.317 48 K HN 0.324 nan 8.250 nan 0.000 0.555 49 P HA -0.106 nan 4.420 nan 0.000 0.225 49 P C -0.571 176.515 177.300 -0.356 0.000 1.156 49 P CA 0.748 63.664 63.100 -0.307 0.000 0.787 49 P CB 0.148 31.499 31.700 -0.583 0.000 0.802 50 Y N -0.280 120.071 120.300 0.085 0.000 2.454 50 Y HA 0.353 4.903 4.550 -0.000 0.000 0.345 50 Y C 0.894 176.902 175.900 0.180 0.000 0.970 50 Y CA -0.674 57.502 58.100 0.126 0.000 1.204 50 Y CB 0.611 39.155 38.460 0.141 0.000 1.122 50 Y HN -0.376 nan 8.280 nan 0.000 0.514 51 K N 3.047 123.582 120.400 0.225 0.000 2.138 51 K HA 0.447 4.767 4.320 -0.000 0.000 0.263 51 K C -0.578 176.161 176.600 0.232 0.000 0.965 51 K CA -0.889 55.512 56.287 0.191 0.000 0.868 51 K CB 1.112 33.665 32.500 0.088 0.000 1.083 51 K HN 0.908 nan 8.250 nan 0.000 0.443 52 C N 7.200 126.665 119.300 0.274 0.000 2.566 52 C HA 0.433 4.893 4.460 -0.000 0.000 0.393 52 C C -1.257 173.843 174.990 0.184 0.000 1.309 52 C CA -1.751 57.447 59.018 0.300 0.000 1.801 52 C CB 0.032 28.059 27.740 0.478 0.000 2.493 52 C HN 0.831 nan 8.230 nan 0.000 0.575 53 P HA -0.058 nan 4.420 nan 0.000 0.223 53 P C 1.234 178.555 177.300 0.035 0.000 1.151 53 P CA 1.093 64.236 63.100 0.072 0.000 0.787 53 P CB 0.136 31.871 31.700 0.058 0.000 0.788 54 E N -1.040 119.174 120.200 0.023 0.000 2.086 54 E HA -0.087 4.263 4.350 -0.000 0.000 0.190 54 E C 1.194 177.724 176.600 -0.117 0.000 0.975 54 E CA 1.316 57.642 56.400 -0.124 0.000 0.813 54 E CB 0.059 29.527 29.700 -0.386 0.000 0.768 54 E HN 0.310 nan 8.360 nan 0.000 0.457 55 C N -2.879 116.438 119.300 0.029 0.000 3.559 55 C HA 0.641 5.101 4.460 -0.000 0.000 0.314 55 C C 1.561 176.615 174.990 0.107 0.000 1.419 55 C CA 0.232 59.307 59.018 0.095 0.000 1.775 55 C CB 0.146 28.043 27.740 0.262 0.000 2.430 55 C HN 0.488 nan 8.230 nan 0.000 0.686 56 G N 1.447 110.314 108.800 0.112 0.000 2.179 56 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.260 56 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.260 56 G C -0.050 174.872 174.900 0.037 0.000 0.977 56 G CA 0.276 45.416 45.100 0.068 0.000 0.641 56 G HN 0.701 nan 8.290 nan 0.000 0.533 57 K N 0.911 121.340 120.400 0.047 0.000 2.326 57 K HA 0.474 4.794 4.320 -0.000 0.000 0.275 57 K C 0.101 176.589 176.600 -0.186 0.000 1.018 57 K CA 0.198 56.410 56.287 -0.125 0.000 0.962 57 K CB 0.842 33.208 32.500 -0.223 0.000 0.953 57 K HN 0.181 nan 8.250 nan 0.000 0.475 58 S N 1.937 117.399 115.700 -0.397 0.000 2.537 58 S HA 0.628 5.098 4.470 -0.000 0.000 0.301 58 S C -0.912 173.243 174.600 -0.742 0.000 1.092 58 S CA -0.727 57.279 58.200 -0.324 0.000 1.048 58 S CB 0.532 63.640 63.200 -0.153 0.000 1.053 58 S HN 0.316 nan 8.310 nan 0.000 0.501 59 F N 0.301 120.283 119.950 0.052 0.000 2.588 59 F HA 0.361 4.888 4.527 -0.000 0.000 0.314 59 F C 1.437 177.329 175.800 0.153 0.000 1.069 59 F CA -0.937 57.106 58.000 0.072 0.000 0.931 59 F CB 1.669 40.706 39.000 0.062 0.000 1.260 59 F HN 0.599 nan 8.300 nan 0.000 0.465 60 S N -1.458 114.399 115.700 0.263 0.000 2.446 60 S HA 0.075 4.545 4.470 -0.000 0.000 0.225 60 S C -0.170 174.619 174.600 0.315 0.000 1.016 60 S CA 0.395 58.737 58.200 0.237 0.000 0.943 60 S CB -0.424 62.843 63.200 0.111 0.000 0.786 60 S HN 0.588 nan 8.310 nan 0.000 0.508 61 D N 0.479 121.004 120.400 0.208 0.000 2.340 61 D HA 0.656 5.296 4.640 -0.000 0.000 0.240 61 D C 0.883 176.985 176.300 -0.330 0.000 1.001 61 D CA -0.216 53.765 54.000 -0.031 0.000 0.888 61 D CB 1.312 42.097 40.800 -0.025 0.000 1.310 61 D HN 0.084 nan 8.370 nan 0.000 0.474 62 K N 1.136 121.061 120.400 -0.792 0.000 2.097 62 K HA -0.145 4.175 4.320 -0.000 0.000 0.205 62 K C 1.654 178.058 176.600 -0.327 0.000 1.050 62 K CA 1.411 57.221 56.287 -0.795 0.000 0.938 62 K CB -0.576 31.469 32.500 -0.758 0.000 0.718 62 K HN 0.424 nan 8.250 nan 0.000 0.442 63 K N 0.551 120.814 120.400 -0.228 0.000 2.063 63 K HA -0.207 4.113 4.320 -0.000 0.000 0.208 63 K C 1.323 177.835 176.600 -0.147 0.000 1.048 63 K CA 1.879 58.084 56.287 -0.135 0.000 0.928 63 K CB -0.259 32.193 32.500 -0.080 0.000 0.713 63 K HN 0.452 nan 8.250 nan 0.000 0.442 64 D N 0.939 121.248 120.400 -0.152 0.000 2.178 64 D HA -0.155 4.484 4.640 -0.000 0.000 0.202 64 D C 1.908 177.839 176.300 -0.615 0.000 0.974 64 D CA 0.695 54.563 54.000 -0.220 0.000 0.841 64 D CB -0.046 40.755 40.800 0.001 0.000 0.953 64 D HN 0.194 nan 8.370 nan 0.000 0.478 65 L N 0.951 121.858 121.223 -0.528 0.000 2.072 65 L HA -0.083 4.257 4.340 -0.000 0.000 0.205 65 L C 2.138 178.841 176.870 -0.278 0.000 1.079 65 L CA 1.706 56.205 54.840 -0.569 0.000 0.752 65 L CB -0.980 41.025 42.059 -0.091 0.000 0.906 65 L HN -0.129 nan 8.230 nan 0.000 0.436 66 T N -0.063 114.380 114.554 -0.184 0.000 2.720 66 T HA -0.190 4.160 4.350 -0.000 0.000 0.268 66 T C 2.003 176.635 174.700 -0.113 0.000 1.037 66 T CA 1.820 63.855 62.100 -0.109 0.000 1.144 66 T CB -0.216 68.603 68.868 -0.082 0.000 0.864 66 T HN 0.374 nan 8.240 nan 0.000 0.444 67 R N -0.178 120.244 120.500 -0.131 0.000 2.081 67 R HA -0.102 4.238 4.340 -0.000 0.000 0.235 67 R C 2.443 178.669 176.300 -0.123 0.000 1.131 67 R CA 1.628 57.675 56.100 -0.089 0.000 0.960 67 R CB -0.491 29.770 30.300 -0.063 0.000 0.856 67 R HN 0.529 nan 8.270 nan 0.000 0.436 68 H N 1.271 120.158 119.070 -0.305 0.000 2.352 68 H HA -0.112 4.444 4.556 -0.000 0.000 0.299 68 H C 1.773 176.974 175.328 -0.212 0.000 1.097 68 H CA 1.864 57.739 56.048 -0.288 0.000 1.311 68 H CB -0.059 29.375 29.762 -0.547 0.000 1.377 68 H HN 0.181 nan 8.280 nan 0.000 0.504 69 Q N -0.089 119.508 119.800 -0.339 0.000 2.368 69 Q HA -0.120 4.220 4.340 -0.000 0.000 0.210 69 Q C 2.165 178.035 176.000 -0.217 0.000 0.982 69 Q CA 1.096 56.751 55.803 -0.247 0.000 0.884 69 Q CB 0.028 28.738 28.738 -0.047 0.000 0.933 69 Q HN 0.555 nan 8.270 nan 0.000 0.460 70 R N -0.183 120.197 120.500 -0.200 0.000 2.189 70 R HA -0.082 4.258 4.340 -0.000 0.000 0.223 70 R C 2.430 178.629 176.300 -0.169 0.000 1.092 70 R CA 1.601 57.621 56.100 -0.133 0.000 0.989 70 R CB -0.387 29.868 30.300 -0.074 0.000 0.876 70 R HN 0.363 nan 8.270 nan 0.000 0.457 71 T N -1.780 112.590 114.554 -0.306 0.000 2.962 71 T HA -0.102 4.248 4.350 -0.000 0.000 0.270 71 T C 1.512 176.042 174.700 -0.283 0.000 1.088 71 T CA 0.968 62.883 62.100 -0.309 0.000 1.127 71 T CB -0.128 68.504 68.868 -0.393 0.000 0.883 71 T HN 0.259 nan 8.240 nan 0.000 0.493 72 H N 1.430 120.407 119.070 -0.154 0.000 2.418 72 H HA 0.145 4.701 4.556 -0.000 0.000 0.300 72 H C 2.863 178.150 175.328 -0.068 0.000 1.041 72 H CA 1.864 57.854 56.048 -0.097 0.000 1.364 72 H CB -0.587 29.116 29.762 -0.097 0.000 1.439 72 H HN 0.647 nan 8.280 nan 0.000 0.540 73 T N -2.397 112.176 114.554 0.031 0.000 3.023 73 T HA 0.121 4.471 4.350 -0.000 0.000 0.266 73 T C 1.795 176.483 174.700 -0.021 0.000 1.093 73 T CA 1.063 63.164 62.100 0.002 0.000 1.129 73 T CB -0.210 68.650 68.868 -0.014 0.000 0.899 73 T HN 0.507 nan 8.240 nan 0.000 0.491 74 G N 1.143 109.921 108.800 -0.037 0.000 2.143 74 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.249 74 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.249 74 G C -0.199 174.668 174.900 -0.055 0.000 0.981 74 G CA 0.210 45.283 45.100 -0.046 0.000 0.665 74 G HN 0.805 nan 8.290 nan 0.000 0.528 75 E N 0.579 120.745 120.200 -0.056 0.000 2.376 75 E HA 0.380 4.730 4.350 -0.000 0.000 0.266 75 E C 0.082 176.642 176.600 -0.066 0.000 1.009 75 E CA 0.198 56.558 56.400 -0.066 0.000 0.902 75 E CB 0.193 29.852 29.700 -0.069 0.000 0.972 75 E HN 0.300 nan 8.360 nan 0.000 0.439 76 K N 5.469 125.820 120.400 -0.082 0.000 2.752 76 K HA 0.207 4.527 4.320 -0.000 0.000 0.199 76 K C -2.183 174.343 176.600 -0.123 0.000 1.069 76 K CA -1.437 54.813 56.287 -0.061 0.000 1.033 76 K CB 1.502 33.953 32.500 -0.081 0.000 1.229 76 K HN 0.311 nan 8.250 nan 0.000 0.572 77 P HA -0.081 nan 4.420 nan 0.000 0.237 77 P C -0.779 176.162 177.300 -0.598 0.000 1.178 77 P CA 0.695 63.468 63.100 -0.546 0.000 0.766 77 P CB 0.100 31.241 31.700 -0.932 0.000 0.876 78 Y N -0.296 120.049 120.300 0.075 0.000 2.328 78 Y HA 0.510 5.060 4.550 -0.000 0.000 0.336 78 Y C 0.648 176.644 175.900 0.161 0.000 0.960 78 Y CA -1.144 57.019 58.100 0.105 0.000 1.134 78 Y CB 1.545 40.069 38.460 0.107 0.000 1.166 78 Y HN -0.351 nan 8.280 nan 0.000 0.464 79 K N 1.933 122.475 120.400 0.237 0.000 2.207 79 K HA 0.580 4.899 4.320 -0.000 0.000 0.255 79 K C -1.025 175.705 176.600 0.217 0.000 0.941 79 K CA -0.716 55.691 56.287 0.200 0.000 0.825 79 K CB 1.292 33.853 32.500 0.103 0.000 1.119 79 K HN 0.849 nan 8.250 nan 0.000 0.430 80 C N 6.516 125.967 119.300 0.251 0.000 2.464 80 C HA 0.329 4.789 4.460 -0.000 0.000 0.370 80 C C -1.412 173.687 174.990 0.182 0.000 1.267 80 C CA -1.919 57.262 59.018 0.272 0.000 1.781 80 C CB -0.156 27.829 27.740 0.408 0.000 2.431 80 C HN 0.735 nan 8.230 nan 0.000 0.556 81 P HA -0.012 nan 4.420 nan 0.000 0.220 81 P C 1.444 178.778 177.300 0.055 0.000 1.148 81 P CA 2.079 65.228 63.100 0.082 0.000 0.803 81 P CB 0.215 31.954 31.700 0.065 0.000 0.782 82 E N -0.752 119.484 120.200 0.059 0.000 2.086 82 E HA -0.082 4.268 4.350 -0.000 0.000 0.190 82 E C 1.881 178.458 176.600 -0.038 0.000 0.975 82 E CA 1.473 57.843 56.400 -0.049 0.000 0.813 82 E CB -1.430 28.136 29.700 -0.223 0.000 0.768 82 E HN 0.488 nan 8.360 nan 0.000 0.457 83 C N -3.454 115.906 119.300 0.102 0.000 3.491 83 C HA 0.728 5.188 4.460 -0.000 0.000 0.298 83 C C 2.263 177.324 174.990 0.119 0.000 1.424 83 C CA 0.477 59.570 59.018 0.124 0.000 1.772 83 C CB 0.238 28.140 27.740 0.270 0.000 2.447 83 C HN 1.261 nan 8.230 nan 0.000 0.670 84 G N 1.474 110.346 108.800 0.119 0.000 2.225 84 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.254 84 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.254 84 G C 0.138 175.071 174.900 0.055 0.000 0.988 84 G CA 0.503 45.648 45.100 0.075 0.000 0.625 84 G HN 0.853 nan 8.290 nan 0.000 0.527 85 K N 1.601 122.041 120.400 0.068 0.000 2.436 85 K HA 0.429 4.749 4.320 -0.000 0.000 0.275 85 K C 0.827 177.364 176.600 -0.104 0.000 0.999 85 K CA 0.608 56.844 56.287 -0.086 0.000 0.980 85 K CB 0.195 32.591 32.500 -0.175 0.000 0.919 85 K HN 0.514 nan 8.250 nan 0.000 0.484 86 S N 2.696 118.229 115.700 -0.280 0.000 2.578 86 S HA 0.648 5.118 4.470 -0.000 0.000 0.301 86 S C -0.766 173.527 174.600 -0.511 0.000 1.091 86 S CA -0.921 57.179 58.200 -0.168 0.000 1.032 86 S CB 0.867 64.009 63.200 -0.096 0.000 1.064 86 S HN 0.397 nan 8.310 nan 0.000 0.508 87 F N 0.387 120.358 119.950 0.035 0.000 2.576 87 F HA 0.448 4.975 4.527 -0.000 0.000 0.313 87 F C 1.581 177.465 175.800 0.141 0.000 1.078 87 F CA -0.800 57.238 58.000 0.063 0.000 0.921 87 F CB 2.383 41.428 39.000 0.073 0.000 1.232 87 F HN 0.773 nan 8.300 nan 0.000 0.459 88 S N 0.255 116.108 115.700 0.255 0.000 2.447 88 S HA 0.040 4.510 4.470 -0.000 0.000 0.233 88 S C 0.205 175.014 174.600 0.350 0.000 1.006 88 S CA 0.640 58.967 58.200 0.212 0.000 0.957 88 S CB -0.199 63.058 63.200 0.096 0.000 0.773 88 S HN 0.703 nan 8.310 nan 0.000 0.507 89 Q N -0.588 119.406 119.800 0.323 0.000 2.389 89 Q HA 0.447 4.787 4.340 -0.000 0.000 0.277 89 Q C 0.171 176.057 176.000 -0.189 0.000 1.082 89 Q CA -0.776 55.073 55.803 0.076 0.000 0.810 89 Q CB 1.917 30.664 28.738 0.015 0.000 1.374 89 Q HN 0.133 nan 8.270 nan 0.000 0.422 90 R N 1.068 121.156 120.500 -0.687 0.000 2.092 90 R HA -0.108 4.231 4.340 -0.000 0.000 0.231 90 R C 1.735 177.841 176.300 -0.323 0.000 1.119 90 R CA 1.772 57.483 56.100 -0.648 0.000 0.970 90 R CB -0.086 29.721 30.300 -0.821 0.000 0.864 90 R HN 0.794 nan 8.270 nan 0.000 0.440 91 A N 1.076 123.751 122.820 -0.242 0.000 1.933 91 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 91 A C 1.659 179.142 177.584 -0.168 0.000 1.175 91 A CA 1.482 53.422 52.037 -0.163 0.000 0.628 91 A CB -0.431 18.503 19.000 -0.110 0.000 0.814 91 A HN 0.363 nan 8.150 nan 0.000 0.444 92 N N -0.129 118.470 118.700 -0.168 0.000 2.188 92 N HA -0.114 4.626 4.740 -0.000 0.000 0.184 92 N C 1.598 176.758 175.510 -0.583 0.000 1.018 92 N CA 1.393 54.323 53.050 -0.201 0.000 0.858 92 N CB -0.571 37.913 38.487 -0.005 0.000 0.989 92 N HN 0.448 nan 8.380 nan 0.000 0.426 93 L N 1.834 122.635 121.223 -0.704 0.000 2.017 93 L HA -0.083 4.256 4.340 -0.000 0.000 0.208 93 L C 2.054 178.669 176.870 -0.424 0.000 1.073 93 L CA 1.592 55.857 54.840 -0.959 0.000 0.745 93 L CB -0.537 41.309 42.059 -0.355 0.000 0.894 93 L HN -0.020 nan 8.230 nan 0.000 0.432 94 R N -0.200 120.144 120.500 -0.259 0.000 2.091 94 R HA -0.134 4.206 4.340 -0.000 0.000 0.238 94 R C 2.293 178.514 176.300 -0.132 0.000 1.136 94 R CA 1.430 57.441 56.100 -0.149 0.000 0.959 94 R CB -0.790 29.441 30.300 -0.116 0.000 0.856 94 R HN 0.571 nan 8.270 nan 0.000 0.437 95 A N 0.533 123.266 122.820 -0.145 0.000 1.902 95 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 95 A C 1.968 179.488 177.584 -0.107 0.000 1.181 95 A CA 1.870 53.849 52.037 -0.096 0.000 0.623 95 A CB -0.749 18.208 19.000 -0.072 0.000 0.818 95 A HN 0.481 nan 8.150 nan 0.000 0.443 96 H N -0.152 118.756 119.070 -0.269 0.000 2.319 96 H HA -0.157 4.399 4.556 -0.000 0.000 0.299 96 H C 2.056 177.255 175.328 -0.214 0.000 1.092 96 H CA 2.326 58.228 56.048 -0.244 0.000 1.302 96 H CB -0.305 29.206 29.762 -0.419 0.000 1.373 96 H HN 0.566 nan 8.280 nan 0.000 0.497 97 Q N -0.045 119.604 119.800 -0.251 0.000 2.234 97 Q HA -0.135 4.205 4.340 -0.000 0.000 0.206 97 Q C 2.287 178.179 176.000 -0.181 0.000 0.980 97 Q CA 1.260 56.952 55.803 -0.185 0.000 0.869 97 Q CB -0.027 28.704 28.738 -0.012 0.000 0.912 97 Q HN 0.534 nan 8.270 nan 0.000 0.436 98 R N -0.386 120.019 120.500 -0.159 0.000 2.237 98 R HA -0.049 4.291 4.340 -0.000 0.000 0.219 98 R C 1.896 178.116 176.300 -0.132 0.000 1.080 98 R CA 1.103 57.139 56.100 -0.106 0.000 0.995 98 R CB -0.034 30.227 30.300 -0.065 0.000 0.875 98 R HN 0.185 nan 8.270 nan 0.000 0.462 99 T N -0.283 114.119 114.554 -0.252 0.000 2.942 99 T HA -0.053 4.297 4.350 -0.000 0.000 0.265 99 T C 1.307 175.869 174.700 -0.230 0.000 1.062 99 T CA 0.870 62.816 62.100 -0.258 0.000 1.139 99 T CB -0.064 68.590 68.868 -0.358 0.000 0.883 99 T HN 0.310 nan 8.240 nan 0.000 0.468 100 H N 1.111 120.084 119.070 -0.162 0.000 2.403 100 H HA 0.037 4.593 4.556 -0.000 0.000 0.298 100 H C 2.783 178.071 175.328 -0.066 0.000 1.059 100 H CA 1.817 57.803 56.048 -0.103 0.000 1.363 100 H CB -0.620 29.082 29.762 -0.100 0.000 1.410 100 H HN 0.490 nan 8.280 nan 0.000 0.528 101 T N -2.999 111.585 114.554 0.050 0.000 3.014 101 T HA 0.158 4.508 4.350 -0.000 0.000 0.263 101 T C 1.763 176.458 174.700 -0.009 0.000 1.078 101 T CA 0.967 63.076 62.100 0.015 0.000 1.135 101 T CB -0.065 68.801 68.868 -0.003 0.000 0.895 101 T HN 0.491 nan 8.240 nan 0.000 0.480 102 G N 1.247 110.033 108.800 -0.025 0.000 2.141 102 G HA2 -0.213 3.746 3.960 -0.000 0.000 0.231 102 G HA3 -0.213 3.746 3.960 -0.000 0.000 0.231 102 G C -0.296 174.578 174.900 -0.043 0.000 0.984 102 G CA -0.086 44.993 45.100 -0.034 0.000 0.660 102 G HN 0.649 nan 8.290 nan 0.000 0.525 103 E N 0.542 120.715 120.200 -0.045 0.000 2.351 103 E HA 0.357 4.707 4.350 -0.000 0.000 0.266 103 E C 0.237 176.806 176.600 -0.050 0.000 1.031 103 E CA 0.437 56.804 56.400 -0.055 0.000 0.911 103 E CB 0.346 30.011 29.700 -0.058 0.000 0.986 103 E HN 0.335 nan 8.360 nan 0.000 0.446 104 K N 4.550 124.910 120.400 -0.066 0.000 2.827 104 K HA 0.159 4.479 4.320 -0.000 0.000 0.186 104 K C -2.096 174.445 176.600 -0.098 0.000 1.093 104 K CA -1.196 55.063 56.287 -0.046 0.000 0.993 104 K CB 1.403 33.858 32.500 -0.074 0.000 1.199 104 K HN 0.303 nan 8.250 nan 0.000 0.598 105 P HA -0.072 nan 4.420 nan 0.000 0.249 105 P C -0.783 176.228 177.300 -0.482 0.000 1.241 105 P CA 0.319 63.186 63.100 -0.389 0.000 0.781 105 P CB 0.012 31.407 31.700 -0.509 0.000 1.088 106 Y N 0.702 121.043 120.300 0.070 0.000 2.587 106 Y HA 0.557 5.107 4.550 -0.000 0.000 0.328 106 Y C 0.679 176.682 175.900 0.171 0.000 0.980 106 Y CA -1.205 56.963 58.100 0.114 0.000 1.272 106 Y CB 0.935 39.476 38.460 0.134 0.000 1.094 106 Y HN -0.074 nan 8.280 nan 0.000 0.503 107 A N 1.932 124.882 122.820 0.216 0.000 2.309 107 A HA 0.413 4.733 4.320 -0.000 0.000 0.298 107 A C -0.315 177.406 177.584 0.228 0.000 1.165 107 A CA -0.641 51.505 52.037 0.181 0.000 0.821 107 A CB 0.346 19.396 19.000 0.084 0.000 1.102 107 A HN 0.897 nan 8.150 nan 0.000 0.500 108 C N 4.682 124.145 119.300 0.271 0.000 2.566 108 C HA 0.417 4.877 4.460 -0.000 0.000 0.393 108 C C -0.913 174.190 174.990 0.189 0.000 1.309 108 C CA -1.215 57.983 59.018 0.300 0.000 1.801 108 C CB -0.182 27.833 27.740 0.458 0.000 2.493 108 C HN 0.765 nan 8.230 nan 0.000 0.575 109 P HA 0.025 nan 4.420 nan 0.000 0.219 109 P C 1.511 178.845 177.300 0.057 0.000 1.150 109 P CA 1.991 65.143 63.100 0.087 0.000 0.814 109 P CB 0.193 31.937 31.700 0.074 0.000 0.787 110 E N -0.569 119.664 120.200 0.055 0.000 2.060 110 E HA -0.119 4.231 4.350 -0.000 0.000 0.189 110 E C 1.930 178.492 176.600 -0.065 0.000 0.974 110 E CA 1.542 57.913 56.400 -0.048 0.000 0.808 110 E CB -1.553 28.041 29.700 -0.176 0.000 0.768 110 E HN 0.476 nan 8.360 nan 0.000 0.453 111 C N -2.700 116.619 119.300 0.032 0.000 3.183 111 C HA 0.702 5.162 4.460 -0.000 0.000 0.285 111 C C 2.322 177.374 174.990 0.103 0.000 1.313 111 C CA 0.578 59.644 59.018 0.080 0.000 1.711 111 C CB 0.004 27.870 27.740 0.210 0.000 2.135 111 C HN 1.272 nan 8.230 nan 0.000 0.651 112 G N 0.838 109.699 108.800 0.102 0.000 2.212 112 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.266 112 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.266 112 G C 0.334 175.255 174.900 0.036 0.000 0.978 112 G CA 0.911 46.048 45.100 0.062 0.000 0.632 112 G HN 1.254 nan 8.290 nan 0.000 0.537 113 K N 0.300 120.732 120.400 0.053 0.000 2.355 113 K HA 0.711 5.031 4.320 -0.000 0.000 0.270 113 K C 0.536 177.025 176.600 -0.185 0.000 1.003 113 K CA 0.765 56.988 56.287 -0.107 0.000 0.957 113 K CB 0.541 32.950 32.500 -0.152 0.000 0.939 113 K HN 0.953 nan 8.250 nan 0.000 0.482 114 S N 0.201 115.651 115.700 -0.416 0.000 2.532 114 S HA 0.863 5.333 4.470 -0.000 0.000 0.301 114 S C -1.068 173.102 174.600 -0.717 0.000 1.083 114 S CA -0.470 57.536 58.200 -0.323 0.000 1.025 114 S CB 0.563 63.654 63.200 -0.181 0.000 1.056 114 S HN 0.484 nan 8.310 nan 0.000 0.494 115 F N 0.719 120.715 119.950 0.077 0.000 2.563 115 F HA 0.345 4.871 4.527 -0.000 0.000 0.316 115 F C 1.552 177.483 175.800 0.218 0.000 1.076 115 F CA -0.859 57.222 58.000 0.135 0.000 0.921 115 F CB 1.872 40.963 39.000 0.152 0.000 1.209 115 F HN 0.650 nan 8.300 nan 0.000 0.462 116 S N 0.422 116.334 115.700 0.353 0.000 2.428 116 S HA 0.023 4.493 4.470 -0.000 0.000 0.230 116 S C 0.244 175.040 174.600 0.328 0.000 1.014 116 S CA 0.628 58.989 58.200 0.267 0.000 0.957 116 S CB -0.215 63.098 63.200 0.189 0.000 0.784 116 S HN 0.710 nan 8.310 nan 0.000 0.499 117 Q N -0.328 119.602 119.800 0.215 0.000 2.347 117 Q HA 0.489 4.829 4.340 -0.000 0.000 0.271 117 Q C -0.031 175.728 176.000 -0.401 0.000 1.064 117 Q CA -0.620 55.078 55.803 -0.176 0.000 0.800 117 Q CB 1.932 30.347 28.738 -0.538 0.000 1.304 117 Q HN 0.144 nan 8.270 nan 0.000 0.438 118 L N 2.448 123.088 121.223 -0.972 0.000 2.081 118 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 118 L C 1.850 178.505 176.870 -0.358 0.000 1.080 118 L CA 2.622 56.967 54.840 -0.824 0.000 0.754 118 L CB -0.509 41.029 42.059 -0.869 0.000 0.893 118 L HN 0.899 nan 8.230 nan 0.000 0.433 119 A N -1.634 121.001 122.820 -0.309 0.000 1.930 119 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 119 A C 2.112 179.648 177.584 -0.080 0.000 1.175 119 A CA 1.711 53.647 52.037 -0.169 0.000 0.627 119 A CB -0.992 17.920 19.000 -0.147 0.000 0.815 119 A HN 0.724 nan 8.150 nan 0.000 0.443 120 H N -1.544 117.430 119.070 -0.161 0.000 2.389 120 H HA -0.078 4.478 4.556 -0.000 0.000 0.299 120 H C 2.063 177.068 175.328 -0.539 0.000 1.081 120 H CA 0.948 56.862 56.048 -0.224 0.000 1.345 120 H CB 0.014 29.745 29.762 -0.052 0.000 1.393 120 H HN 0.436 nan 8.280 nan 0.000 0.520 121 L N 1.198 122.214 121.223 -0.344 0.000 1.976 121 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 121 L C 2.231 178.971 176.870 -0.216 0.000 1.071 121 L CA 1.527 56.121 54.840 -0.410 0.000 0.746 121 L CB -0.392 41.655 42.059 -0.020 0.000 0.890 121 L HN 0.037 nan 8.230 nan 0.000 0.432 122 R N 0.194 120.618 120.500 -0.127 0.000 2.103 122 R HA -0.123 4.217 4.340 -0.000 0.000 0.242 122 R C 2.190 178.448 176.300 -0.070 0.000 1.142 122 R CA 1.525 57.583 56.100 -0.070 0.000 0.960 122 R CB -1.480 28.787 30.300 -0.055 0.000 0.858 122 R HN 0.586 nan 8.270 nan 0.000 0.439 123 A N -0.019 122.748 122.820 -0.088 0.000 1.930 123 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 123 A C 2.053 179.568 177.584 -0.116 0.000 1.175 123 A CA 1.711 53.705 52.037 -0.071 0.000 0.627 123 A CB -0.619 18.351 19.000 -0.050 0.000 0.815 123 A HN 0.497 nan 8.150 nan 0.000 0.443 124 H N -0.254 118.628 119.070 -0.314 0.000 2.389 124 H HA -0.055 4.501 4.556 -0.000 0.000 0.299 124 H C 2.000 177.169 175.328 -0.265 0.000 1.081 124 H CA 2.001 57.845 56.048 -0.339 0.000 1.345 124 H CB -0.184 29.225 29.762 -0.588 0.000 1.393 124 H HN 0.539 nan 8.280 nan 0.000 0.520 125 Q N -0.055 119.635 119.800 -0.183 0.000 2.291 125 Q HA -0.104 4.235 4.340 -0.000 0.000 0.206 125 Q C 2.056 177.975 176.000 -0.134 0.000 0.976 125 Q CA 1.077 56.813 55.803 -0.111 0.000 0.875 125 Q CB 0.066 28.819 28.738 0.026 0.000 0.927 125 Q HN 0.505 nan 8.270 nan 0.000 0.450 126 R N -0.215 120.200 120.500 -0.142 0.000 2.276 126 R HA -0.044 4.295 4.340 -0.000 0.000 0.203 126 R C 2.244 178.462 176.300 -0.137 0.000 1.017 126 R CA 1.429 57.472 56.100 -0.095 0.000 1.010 126 R CB 0.018 30.290 30.300 -0.047 0.000 0.900 126 R HN 0.334 nan 8.270 nan 0.000 0.469 127 T N -2.439 111.950 114.554 -0.274 0.000 3.043 127 T HA -0.024 4.325 4.350 -0.000 0.000 0.263 127 T C 1.502 176.051 174.700 -0.251 0.000 1.094 127 T CA 0.671 62.601 62.100 -0.283 0.000 1.127 127 T CB -0.033 68.617 68.868 -0.362 0.000 0.905 127 T HN 0.185 nan 8.240 nan 0.000 0.490 128 H N 1.903 120.875 119.070 -0.163 0.000 2.355 128 H HA 0.105 4.661 4.556 -0.000 0.000 0.303 128 H C 2.919 178.208 175.328 -0.065 0.000 1.061 128 H CA 2.037 58.021 56.048 -0.107 0.000 1.368 128 H CB -0.745 28.956 29.762 -0.101 0.000 1.412 128 H HN 0.631 nan 8.280 nan 0.000 0.523 129 T N -2.413 112.178 114.554 0.060 0.000 2.904 129 T HA 0.085 4.435 4.350 -0.000 0.000 0.267 129 T C 1.778 176.475 174.700 -0.006 0.000 1.059 129 T CA 1.266 63.379 62.100 0.022 0.000 1.137 129 T CB -0.357 68.516 68.868 0.008 0.000 0.879 129 T HN 0.537 nan 8.240 nan 0.000 0.467 130 G N 1.166 109.951 108.800 -0.025 0.000 2.132 130 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.234 130 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.234 130 G C -0.234 174.641 174.900 -0.042 0.000 0.989 130 G CA 0.123 45.201 45.100 -0.036 0.000 0.676 130 G HN 0.791 nan 8.290 nan 0.000 0.522 131 E N 0.773 120.950 120.200 -0.038 0.000 2.299 131 E HA 0.329 4.679 4.350 -0.000 0.000 0.272 131 E C 0.025 176.601 176.600 -0.040 0.000 1.043 131 E CA 0.118 56.492 56.400 -0.043 0.000 0.895 131 E CB 0.163 29.840 29.700 -0.039 0.000 1.011 131 E HN 0.336 nan 8.360 nan 0.000 0.432 132 K N 5.905 126.272 120.400 -0.055 0.000 2.687 132 K HA 0.220 4.539 4.320 -0.000 0.000 0.197 132 K C -2.103 174.448 176.600 -0.082 0.000 1.049 132 K CA -1.508 54.755 56.287 -0.041 0.000 1.030 132 K CB 1.539 33.996 32.500 -0.073 0.000 1.261 132 K HN 0.329 nan 8.250 nan 0.000 0.565 133 P HA -0.088 nan 4.420 nan 0.000 0.225 133 P C -0.520 176.534 177.300 -0.410 0.000 1.156 133 P CA 0.687 63.559 63.100 -0.380 0.000 0.787 133 P CB 0.144 31.443 31.700 -0.668 0.000 0.802 134 Y N 0.344 120.671 120.300 0.044 0.000 2.454 134 Y HA 0.528 5.078 4.550 -0.000 0.000 0.345 134 Y C 1.169 177.151 175.900 0.137 0.000 0.970 134 Y CA -0.826 57.320 58.100 0.078 0.000 1.204 134 Y CB -0.267 38.229 38.460 0.060 0.000 1.122 134 Y HN -0.259 nan 8.280 nan 0.000 0.514 135 K N 1.621 122.140 120.400 0.199 0.000 2.156 135 K HA 0.633 4.953 4.320 -0.000 0.000 0.254 135 K C -0.567 176.164 176.600 0.218 0.000 0.950 135 K CA -0.830 55.557 56.287 0.167 0.000 0.849 135 K CB 1.102 33.642 32.500 0.068 0.000 1.100 135 K HN 0.890 nan 8.250 nan 0.000 0.434 136 C N 5.750 125.199 119.300 0.249 0.000 2.303 136 C HA 0.497 4.957 4.460 -0.000 0.000 0.341 136 C C -0.784 174.306 174.990 0.168 0.000 1.244 136 C CA -1.775 57.413 59.018 0.285 0.000 1.765 136 C CB 0.520 28.541 27.740 0.468 0.000 2.379 136 C HN 0.825 nan 8.230 nan 0.000 0.530 137 P HA -0.108 nan 4.420 nan 0.000 0.219 137 P C 1.218 178.530 177.300 0.020 0.000 1.150 137 P CA 1.499 64.636 63.100 0.061 0.000 0.814 137 P CB 0.173 31.904 31.700 0.051 0.000 0.787 138 E N -0.257 119.934 120.200 -0.016 0.000 2.077 138 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 138 E C 1.933 178.464 176.600 -0.115 0.000 0.989 138 E CA 1.944 58.251 56.400 -0.154 0.000 0.800 138 E CB -0.255 29.152 29.700 -0.488 0.000 0.746 138 E HN 0.437 nan 8.360 nan 0.000 0.452 139 C N -2.871 116.434 119.300 0.009 0.000 3.559 139 C HA 0.649 5.109 4.460 -0.000 0.000 0.314 139 C C 1.666 176.707 174.990 0.085 0.000 1.419 139 C CA 0.268 59.336 59.018 0.083 0.000 1.775 139 C CB 0.373 28.256 27.740 0.238 0.000 2.430 139 C HN 0.484 nan 8.230 nan 0.000 0.686 140 G N 0.929 109.778 108.800 0.081 0.000 2.179 140 G HA2 0.070 4.030 3.960 -0.000 0.000 0.260 140 G HA3 0.070 4.030 3.960 -0.000 0.000 0.260 140 G C 0.254 175.152 174.900 -0.004 0.000 0.977 140 G CA 0.752 45.875 45.100 0.038 0.000 0.641 140 G HN 1.272 nan 8.290 nan 0.000 0.533 141 K N 0.608 121.005 120.400 -0.004 0.000 2.412 141 K HA 0.671 4.991 4.320 -0.000 0.000 0.281 141 K C 0.806 177.213 176.600 -0.321 0.000 1.027 141 K CA 0.691 56.846 56.287 -0.219 0.000 0.989 141 K CB 0.306 32.608 32.500 -0.330 0.000 0.935 141 K HN 1.819 nan 8.250 nan 0.000 0.475 142 S N 0.635 116.063 115.700 -0.454 0.000 2.608 142 S HA 0.882 5.352 4.470 -0.000 0.000 0.291 142 S C -0.653 173.508 174.600 -0.733 0.000 1.146 142 S CA -0.692 57.296 58.200 -0.354 0.000 1.043 142 S CB 0.518 63.609 63.200 -0.181 0.000 1.037 142 S HN 0.468 nan 8.310 nan 0.000 0.520 143 F N 0.268 120.226 119.950 0.013 0.000 2.576 143 F HA 0.445 4.972 4.527 -0.000 0.000 0.313 143 F C 1.469 177.332 175.800 0.105 0.000 1.078 143 F CA -0.880 57.136 58.000 0.027 0.000 0.921 143 F CB 2.308 41.314 39.000 0.010 0.000 1.232 143 F HN 0.751 nan 8.300 nan 0.000 0.459 144 S N 0.892 116.739 115.700 0.246 0.000 2.453 144 S HA 0.156 4.626 4.470 -0.000 0.000 0.231 144 S C 0.583 175.355 174.600 0.287 0.000 1.005 144 S CA 0.377 58.695 58.200 0.196 0.000 0.949 144 S CB -0.082 63.164 63.200 0.077 0.000 0.774 144 S HN 0.618 nan 8.310 nan 0.000 0.510 145 R N 0.305 120.918 120.500 0.190 0.000 2.686 145 R HA 0.430 4.770 4.340 -0.000 0.000 0.286 145 R C 0.487 176.552 176.300 -0.392 0.000 0.969 145 R CA -0.465 55.581 56.100 -0.090 0.000 0.898 145 R CB 1.386 31.631 30.300 -0.092 0.000 1.183 145 R HN 0.195 nan 8.270 nan 0.000 0.456 146 E N 1.499 121.141 120.200 -0.931 0.000 2.110 146 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 146 E C 0.965 177.094 176.600 -0.784 0.000 0.988 146 E CA 1.872 57.654 56.400 -1.031 0.000 0.804 146 E CB 0.276 29.315 29.700 -1.101 0.000 0.745 146 E HN 0.655 nan 8.360 nan 0.000 0.458 147 D N 0.151 120.259 120.400 -0.487 0.000 2.144 147 D HA -0.201 4.439 4.640 -0.000 0.000 0.199 147 D C 1.404 177.528 176.300 -0.294 0.000 0.984 147 D CA 0.911 54.723 54.000 -0.313 0.000 0.834 147 D CB -0.689 40.020 40.800 -0.151 0.000 0.955 147 D HN 0.095 nan 8.370 nan 0.000 0.465 148 N N 0.325 118.837 118.700 -0.314 0.000 2.166 148 N HA -0.086 4.654 4.740 -0.000 0.000 0.186 148 N C 1.919 176.995 175.510 -0.724 0.000 1.019 148 N CA 0.515 53.336 53.050 -0.382 0.000 0.856 148 N CB -0.501 37.843 38.487 -0.238 0.000 0.993 148 N HN 0.234 nan 8.380 nan 0.000 0.426 149 L N 1.079 121.876 121.223 -0.709 0.000 2.012 149 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 149 L C 1.970 178.689 176.870 -0.253 0.000 1.073 149 L CA 1.899 56.370 54.840 -0.614 0.000 0.748 149 L CB -0.843 41.091 42.059 -0.207 0.000 0.891 149 L HN 0.202 nan 8.230 nan 0.000 0.431 150 H N -0.426 118.533 119.070 -0.186 0.000 2.353 150 H HA -0.097 4.459 4.556 -0.000 0.000 0.300 150 H C 2.305 177.564 175.328 -0.114 0.000 1.090 150 H CA 2.057 58.040 56.048 -0.109 0.000 1.327 150 H CB -1.233 28.473 29.762 -0.093 0.000 1.383 150 H HN 0.564 nan 8.280 nan 0.000 0.508 151 T N -1.393 113.139 114.554 -0.036 0.000 2.788 151 T HA -0.222 4.128 4.350 -0.000 0.000 0.268 151 T C 1.985 176.637 174.700 -0.080 0.000 1.044 151 T CA 1.732 63.794 62.100 -0.063 0.000 1.139 151 T CB -0.608 68.212 68.868 -0.080 0.000 0.867 151 T HN 0.504 nan 8.240 nan 0.000 0.454 152 H N 1.403 120.326 119.070 -0.246 0.000 2.389 152 H HA 0.070 4.626 4.556 -0.000 0.000 0.299 152 H C 2.367 177.600 175.328 -0.158 0.000 1.081 152 H CA 1.631 57.550 56.048 -0.216 0.000 1.345 152 H CB -0.403 29.173 29.762 -0.309 0.000 1.393 152 H HN 0.430 nan 8.280 nan 0.000 0.520 153 Q N -0.245 119.516 119.800 -0.066 0.000 2.364 153 Q HA -0.124 4.216 4.340 -0.000 0.000 0.209 153 Q C 2.026 177.984 176.000 -0.069 0.000 0.977 153 Q CA 0.972 56.773 55.803 -0.004 0.000 0.885 153 Q CB 0.071 28.885 28.738 0.127 0.000 0.941 153 Q HN 0.402 nan 8.270 nan 0.000 0.464 154 R N -0.307 120.124 120.500 -0.114 0.000 2.240 154 R HA -0.042 4.298 4.340 -0.000 0.000 0.203 154 R C 2.218 178.435 176.300 -0.139 0.000 1.011 154 R CA 1.345 57.390 56.100 -0.092 0.000 1.007 154 R CB 0.156 30.416 30.300 -0.067 0.000 0.911 154 R HN 0.291 nan 8.270 nan 0.000 0.468 155 T N -2.483 111.904 114.554 -0.279 0.000 3.085 155 T HA -0.024 4.326 4.350 -0.000 0.000 0.263 155 T C 1.253 175.773 174.700 -0.299 0.000 1.127 155 T CA 0.766 62.682 62.100 -0.307 0.000 1.103 155 T CB -0.062 68.573 68.868 -0.390 0.000 0.921 155 T HN 0.201 nan 8.240 nan 0.000 0.510 156 H N 1.140 120.134 119.070 -0.127 0.000 2.476 156 H HA 0.357 4.913 4.556 -0.000 0.000 0.292 156 H C 1.851 177.151 175.328 -0.047 0.000 1.019 156 H CA 1.014 57.014 56.048 -0.081 0.000 1.330 156 H CB -0.601 29.116 29.762 -0.075 0.000 1.451 156 H HN 0.612 nan 8.280 nan 0.000 0.535 174 R N 1.581 122.073 120.500 -0.013 0.000 2.404 174 R HA 0.004 4.344 4.340 -0.000 0.000 0.236 174 R C 0.448 176.744 176.300 -0.007 0.000 1.044 174 R CA 1.147 57.241 56.100 -0.009 0.000 1.133 174 R CB -0.502 29.793 30.300 -0.008 0.000 1.142 174 R HN 0.602 nan 8.270 nan 0.000 0.512 175 D N -0.851 119.544 120.400 -0.008 0.000 2.597 175 D HA 0.227 4.867 4.640 -0.000 0.000 0.261 175 D C 0.763 177.061 176.300 -0.004 0.000 1.023 175 D CA 0.989 54.986 54.000 -0.006 0.000 0.927 175 D CB 0.477 41.273 40.800 -0.007 0.000 1.168 175 D HN 0.347 nan 8.370 nan 0.000 0.491 176 A N 0.148 122.964 122.820 -0.005 0.000 3.056 176 A HA 0.572 4.892 4.320 -0.000 0.000 0.274 176 A C 0.709 178.291 177.584 -0.004 0.000 1.661 176 A CA 0.635 52.670 52.037 -0.004 0.000 1.363 176 A CB -0.772 18.225 19.000 -0.005 0.000 1.139 176 A HN 0.408 nan 8.150 nan 0.000 0.598 177 L N -0.402 120.819 121.223 -0.003 0.000 1.978 177 L HA 0.470 4.810 4.340 -0.000 0.000 0.210 177 L C 0.908 177.778 176.870 -0.001 0.000 1.184 177 L CA 0.980 55.818 54.840 -0.002 0.000 1.208 177 L CB -1.481 40.576 42.059 -0.003 0.000 2.497 177 L HN 0.821 nan 8.230 nan 0.000 0.519 178 N N 0.000 118.700 118.700 -0.000 0.000 1.763 178 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 178 N CA 0.000 53.051 53.050 0.001 0.000 0.885 178 N CB 0.000 38.488 38.487 0.002 0.000 1.341 178 N HN 0.000 nan 8.380 nan 0.000 0.667