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 1hkq_1_A DATA FIRST_RESID 8 DATA SEQUENCE QSNKLIESSH TLTLNEKRLV LCAASLIDSR KPLPKDGYLT IRADTFAEVF DATA SEQUENCE GIDVKHAYAA LDDAATKLFN RDIRRYVKGK VVERMRWVFH VKYREGQGCV DATA SEQUENCE ELGFSPTIIP HLTMLHKEFT SYQLK 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 8 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 176.021 176.000 0.035 0.000 1.003 8 Q CA 0.000 55.814 55.803 0.018 0.000 1.022 8 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 9 S N -0.003 115.714 115.700 0.028 0.000 2.540 9 S HA 0.180 4.650 4.470 0.000 0.000 0.218 9 S C 0.837 175.474 174.600 0.062 0.000 0.977 9 S CA 0.453 58.700 58.200 0.078 0.000 0.918 9 S CB 0.132 63.326 63.200 -0.011 0.000 0.806 9 S HN 0.371 nan 8.310 nan 0.000 0.496 10 N N 2.513 121.235 118.700 0.037 0.000 2.364 10 N HA 0.014 4.754 4.740 0.000 0.000 0.183 10 N C 1.589 177.117 175.510 0.030 0.000 1.022 10 N CA 0.831 53.901 53.050 0.033 0.000 0.883 10 N CB -0.104 38.401 38.487 0.031 0.000 0.965 10 N HN 0.302 nan 8.380 nan 0.000 0.438 11 K N 0.240 120.656 120.400 0.026 0.000 2.097 11 K HA -0.078 4.242 4.320 0.000 0.000 0.206 11 K C 1.772 178.369 176.600 -0.006 0.000 1.049 11 K CA 0.534 56.829 56.287 0.013 0.000 0.933 11 K CB -0.703 31.796 32.500 -0.003 0.000 0.717 11 K HN 0.192 nan 8.250 nan 0.000 0.442 12 L N 1.484 122.700 121.223 -0.012 0.000 2.046 12 L HA -0.075 4.265 4.340 0.000 0.000 0.208 12 L C 2.145 179.065 176.870 0.083 0.000 1.077 12 L CA 1.315 56.133 54.840 -0.037 0.000 0.747 12 L CB -0.336 41.718 42.059 -0.009 0.000 0.896 12 L HN 0.071 nan 8.230 nan 0.000 0.432 13 I N -1.110 119.488 120.570 0.046 0.000 2.394 13 I HA -0.262 3.908 4.170 0.000 0.000 0.251 13 I C 2.246 178.201 176.117 -0.269 0.000 1.136 13 I CA 1.012 62.277 61.300 -0.059 0.000 1.425 13 I CB -0.365 37.600 38.000 -0.057 0.000 1.079 13 I HN 0.360 nan 8.210 nan 0.000 0.425 14 E N 0.709 120.865 120.200 -0.074 0.000 2.028 14 E HA -0.146 4.204 4.350 0.000 0.000 0.191 14 E C 2.353 178.984 176.600 0.051 0.000 0.988 14 E CA 1.513 57.930 56.400 0.029 0.000 0.799 14 E CB -0.036 29.716 29.700 0.087 0.000 0.755 14 E HN 0.332 nan 8.360 nan 0.000 0.447 15 S N 0.976 116.733 115.700 0.095 0.000 2.383 15 S HA -0.178 4.292 4.470 0.000 0.000 0.229 15 S C 2.186 176.964 174.600 0.297 0.000 1.030 15 S CA 1.388 59.714 58.200 0.210 0.000 1.002 15 S CB -0.304 63.024 63.200 0.214 0.000 0.829 15 S HN 0.345 nan 8.310 nan 0.000 0.467 16 S N 1.421 117.281 115.700 0.267 0.000 2.419 16 S HA -0.164 4.306 4.470 0.000 0.000 0.233 16 S C 1.542 176.215 174.600 0.121 0.000 1.016 16 S CA 0.963 59.294 58.200 0.219 0.000 0.974 16 S CB -0.706 62.661 63.200 0.277 0.000 0.786 16 S HN 0.551 nan 8.310 nan 0.000 0.492 17 H N 2.304 121.456 119.070 0.137 0.000 2.456 17 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 17 H C 2.476 177.841 175.328 0.061 0.000 1.079 17 H CA 1.786 57.870 56.048 0.061 0.000 1.322 17 H CB -0.869 28.903 29.762 0.017 0.000 1.388 17 H HN 0.770 nan 8.280 nan 0.000 0.538 18 T N -1.406 113.269 114.554 0.200 0.000 3.100 18 T HA 0.145 4.495 4.350 0.000 0.000 0.253 18 T C 1.087 175.846 174.700 0.098 0.000 1.118 18 T CA -0.126 62.057 62.100 0.139 0.000 1.058 18 T CB -0.241 68.712 68.868 0.141 0.000 0.953 18 T HN -0.018 nan 8.240 nan 0.000 0.515 19 L N 2.992 124.265 121.223 0.084 0.000 2.436 19 L HA 0.342 4.682 4.340 0.000 0.000 0.265 19 L C 1.203 178.077 176.870 0.007 0.000 1.168 19 L CA -0.858 53.991 54.840 0.015 0.000 0.815 19 L CB 0.377 42.397 42.059 -0.066 0.000 1.109 19 L HN 0.240 nan 8.230 nan 0.000 0.462 20 T N -1.102 113.440 114.554 -0.019 0.000 2.813 20 T HA 0.101 4.451 4.350 0.000 0.000 0.297 20 T C 1.015 175.695 174.700 -0.034 0.000 1.036 20 T CA -0.710 61.379 62.100 -0.018 0.000 1.044 20 T CB 0.918 69.772 68.868 -0.023 0.000 0.993 20 T HN 0.493 nan 8.240 nan 0.000 0.535 21 L N 1.345 122.549 121.223 -0.031 0.000 1.997 21 L HA -0.158 4.182 4.340 0.000 0.000 0.216 21 L C 2.129 178.935 176.870 -0.106 0.000 1.074 21 L CA 2.015 56.821 54.840 -0.057 0.000 0.763 21 L CB -1.274 40.755 42.059 -0.051 0.000 0.890 21 L HN 0.679 nan 8.230 nan 0.000 0.434 22 N N -0.326 118.330 118.700 -0.073 0.000 2.309 22 N HA -0.146 4.594 4.740 0.000 0.000 0.182 22 N C 1.755 177.231 175.510 -0.056 0.000 1.018 22 N CA 1.233 54.260 53.050 -0.038 0.000 0.876 22 N CB -0.098 38.406 38.487 0.028 0.000 0.972 22 N HN 0.572 nan 8.380 nan 0.000 0.434 23 E N 0.820 120.962 120.200 -0.096 0.000 2.072 23 E HA -0.071 4.279 4.350 0.000 0.000 0.191 23 E C 1.720 178.209 176.600 -0.186 0.000 0.985 23 E CA 0.853 57.162 56.400 -0.152 0.000 0.801 23 E CB 0.090 29.684 29.700 -0.176 0.000 0.750 23 E HN 0.307 nan 8.360 nan 0.000 0.452 24 K N 0.576 120.883 120.400 -0.156 0.000 2.074 24 K HA -0.181 4.139 4.320 0.000 0.000 0.209 24 K C 2.223 178.686 176.600 -0.229 0.000 1.048 24 K CA 1.240 57.429 56.287 -0.163 0.000 0.926 24 K CB -0.128 32.352 32.500 -0.033 0.000 0.713 24 K HN 0.024 nan 8.250 nan 0.000 0.444 25 R N 0.597 120.943 120.500 -0.255 0.000 2.080 25 R HA -0.161 4.179 4.340 0.000 0.000 0.236 25 R C 2.397 178.710 176.300 0.022 0.000 1.137 25 R CA 1.322 57.192 56.100 -0.384 0.000 0.943 25 R CB -0.606 29.128 30.300 -0.943 0.000 0.846 25 R HN 0.082 nan 8.270 nan 0.000 0.431 26 L N 0.728 122.035 121.223 0.140 0.000 1.990 26 L HA -0.223 4.117 4.340 0.000 0.000 0.213 26 L C 2.222 179.148 176.870 0.094 0.000 1.072 26 L CA 1.702 56.645 54.840 0.171 0.000 0.755 26 L CB -0.523 41.532 42.059 -0.006 0.000 0.889 26 L HN -0.019 nan 8.230 nan 0.000 0.432 27 V N -0.639 119.253 119.914 -0.036 0.000 2.255 27 V HA -0.336 3.784 4.120 0.000 0.000 0.247 27 V C 2.554 178.588 176.094 -0.099 0.000 1.051 27 V CA 2.076 64.342 62.300 -0.056 0.000 1.018 27 V CB -0.559 31.123 31.823 -0.234 0.000 0.641 27 V HN 0.436 nan 8.190 nan 0.000 0.445 28 L N -0.518 120.590 121.223 -0.192 0.000 2.083 28 L HA -0.261 4.079 4.340 0.000 0.000 0.209 28 L C 2.692 179.575 176.870 0.023 0.000 1.083 28 L CA 1.990 56.713 54.840 -0.195 0.000 0.752 28 L CB -0.522 41.331 42.059 -0.344 0.000 0.899 28 L HN 0.600 nan 8.230 nan 0.000 0.433 29 C N -0.229 119.146 119.300 0.125 0.000 2.429 29 C HA -0.154 4.306 4.460 0.000 0.000 0.277 29 C C 3.053 178.114 174.990 0.118 0.000 1.262 29 C CA 0.870 60.000 59.018 0.186 0.000 1.733 29 C CB -0.733 27.218 27.740 0.353 0.000 2.010 29 C HN 0.573 nan 8.230 nan 0.000 0.483 30 A N 0.574 123.451 122.820 0.095 0.000 1.873 30 A HA 0.143 4.463 4.320 0.000 0.000 0.215 30 A C 2.544 180.100 177.584 -0.047 0.000 1.186 30 A CA 2.264 54.327 52.037 0.042 0.000 0.616 30 A CB -1.303 17.731 19.000 0.057 0.000 0.823 30 A HN 0.899 nan 8.150 nan 0.000 0.442 31 A N 0.591 123.372 122.820 -0.065 0.000 1.873 31 A HA -0.185 4.136 4.320 0.000 0.000 0.218 31 A C 2.529 180.087 177.584 -0.044 0.000 1.193 31 A CA 2.803 54.810 52.037 -0.051 0.000 0.629 31 A CB -1.259 17.762 19.000 0.035 0.000 0.826 31 A HN 1.170 nan 8.150 nan 0.000 0.447 32 S N -0.085 115.658 115.700 0.071 0.000 2.419 32 S HA -0.093 4.377 4.470 0.000 0.000 0.235 32 S C 1.493 176.048 174.600 -0.075 0.000 1.019 32 S CA 1.541 59.728 58.200 -0.022 0.000 0.982 32 S CB -0.689 62.601 63.200 0.150 0.000 0.789 32 S HN 0.433 nan 8.310 nan 0.000 0.490 33 L N 0.691 121.895 121.223 -0.031 0.000 2.627 33 L HA 0.396 4.736 4.340 0.000 0.000 0.233 33 L C 0.311 177.157 176.870 -0.040 0.000 1.144 33 L CA 0.079 54.906 54.840 -0.022 0.000 0.892 33 L CB -0.318 41.749 42.059 0.014 0.000 1.039 33 L HN 0.315 nan 8.230 nan 0.000 0.442 34 I N -0.403 120.120 120.570 -0.078 0.000 2.437 34 I HA 0.135 4.305 4.170 0.000 0.000 0.298 34 I C -0.119 175.948 176.117 -0.083 0.000 0.984 34 I CA -0.397 60.861 61.300 -0.070 0.000 1.214 34 I CB 1.672 39.625 38.000 -0.077 0.000 1.365 34 I HN -0.102 nan 8.210 nan 0.000 0.469 35 D N 4.305 124.675 120.400 -0.051 0.000 2.443 35 D HA 0.079 4.719 4.640 0.000 0.000 0.221 35 D C 1.165 177.443 176.300 -0.037 0.000 1.097 35 D CA -0.197 53.775 54.000 -0.047 0.000 0.865 35 D CB 1.302 42.086 40.800 -0.027 0.000 1.034 35 D HN 0.636 nan 8.370 nan 0.000 0.511 36 S N 4.055 119.727 115.700 -0.048 0.000 2.440 36 S HA -0.235 4.235 4.470 0.000 0.000 0.240 36 S C 1.610 176.201 174.600 -0.015 0.000 1.014 36 S CA 0.773 58.955 58.200 -0.029 0.000 0.980 36 S CB -0.082 63.100 63.200 -0.030 0.000 0.775 36 S HN 0.530 nan 8.310 nan 0.000 0.499 37 R N 1.332 121.823 120.500 -0.015 0.000 2.093 37 R HA 0.190 4.530 4.340 0.000 0.000 0.224 37 R C 0.974 177.272 176.300 -0.003 0.000 1.101 37 R CA 0.782 56.877 56.100 -0.008 0.000 0.979 37 R CB -0.075 30.220 30.300 -0.008 0.000 0.877 37 R HN 0.458 nan 8.270 nan 0.000 0.441 38 K N 0.866 121.264 120.400 -0.003 0.000 2.399 38 K HA 0.283 4.604 4.320 0.000 0.000 0.247 38 K C -2.224 174.380 176.600 0.007 0.000 1.036 38 K CA -1.794 54.495 56.287 0.003 0.000 0.977 38 K CB 0.077 32.579 32.500 0.003 0.000 1.272 38 K HN -0.088 nan 8.250 nan 0.000 0.501 39 P HA 0.153 nan 4.420 nan 0.000 0.276 39 P C -0.506 176.809 177.300 0.025 0.000 1.252 39 P CA -0.344 62.768 63.100 0.020 0.000 0.802 39 P CB 0.510 32.225 31.700 0.024 0.000 1.035 40 L N 1.193 122.435 121.223 0.032 0.000 2.467 40 L HA 0.194 4.534 4.340 0.000 0.000 0.270 40 L C -1.709 175.194 176.870 0.055 0.000 1.205 40 L CA -1.652 53.211 54.840 0.038 0.000 0.828 40 L CB -0.963 41.123 42.059 0.046 0.000 1.101 40 L HN 0.290 nan 8.230 nan 0.000 0.479 41 P HA 0.030 nan 4.420 nan 0.000 0.269 41 P C -0.914 176.465 177.300 0.130 0.000 1.209 41 P CA -0.252 62.906 63.100 0.096 0.000 0.776 41 P CB 0.322 32.088 31.700 0.110 0.000 0.876 42 K N 3.252 123.739 120.400 0.145 0.000 2.430 42 K HA -0.081 4.239 4.320 0.000 0.000 0.280 42 K C 0.223 176.987 176.600 0.274 0.000 1.063 42 K CA 0.702 57.092 56.287 0.173 0.000 1.071 42 K CB -0.219 32.370 32.500 0.148 0.000 0.899 42 K HN 0.544 nan 8.250 nan 0.000 0.473 43 D N 1.795 122.334 120.400 0.232 0.000 3.006 43 D HA -0.193 4.447 4.640 0.000 0.000 0.208 43 D C 0.712 177.140 176.300 0.213 0.000 1.116 43 D CA 1.681 55.843 54.000 0.270 0.000 0.998 43 D CB -0.949 40.119 40.800 0.446 0.000 1.124 43 D HN 1.030 nan 8.370 nan 0.000 0.413 44 G N -0.391 108.518 108.800 0.181 0.000 2.149 44 G HA2 -0.345 3.615 3.960 0.000 0.000 0.235 44 G HA3 -0.345 3.615 3.960 0.000 0.000 0.235 44 G C -0.080 174.870 174.900 0.083 0.000 1.018 44 G CA 0.202 45.391 45.100 0.149 0.000 0.728 44 G HN 0.446 nan 8.290 nan 0.000 0.508 45 Y N -0.634 119.761 120.300 0.157 0.000 2.316 45 Y HA 0.659 5.209 4.550 -0.000 0.000 0.331 45 Y C 0.951 176.909 175.900 0.098 0.000 1.083 45 Y CA -0.328 57.827 58.100 0.091 0.000 1.206 45 Y CB 1.017 39.508 38.460 0.052 0.000 1.195 45 Y HN 0.176 nan 8.280 nan 0.000 0.497 46 L N 3.117 124.494 121.223 0.256 0.000 2.455 46 L HA 0.452 4.792 4.340 0.000 0.000 0.264 46 L C -0.774 176.176 176.870 0.133 0.000 0.968 46 L CA -0.701 54.252 54.840 0.188 0.000 0.827 46 L CB 2.548 44.738 42.059 0.217 0.000 1.317 46 L HN 0.514 nan 8.230 nan 0.000 0.407 47 T N 3.636 118.245 114.554 0.090 0.000 2.795 47 T HA 0.631 4.981 4.350 0.000 0.000 0.282 47 T C -0.201 174.530 174.700 0.053 0.000 0.980 47 T CA -0.229 61.901 62.100 0.049 0.000 1.012 47 T CB 1.269 70.157 68.868 0.033 0.000 0.936 47 T HN 0.271 nan 8.240 nan 0.000 0.457 48 I N 3.582 124.171 120.570 0.031 0.000 2.420 48 I HA 0.329 4.499 4.170 0.000 0.000 0.282 48 I C 0.356 176.494 176.117 0.035 0.000 1.019 48 I CA -0.834 60.495 61.300 0.048 0.000 1.130 48 I CB 1.205 39.226 38.000 0.036 0.000 1.262 48 I HN 0.377 nan 8.210 nan 0.000 0.454 49 R N 4.048 124.591 120.500 0.071 0.000 2.441 49 R HA 0.443 4.783 4.340 0.000 0.000 0.284 49 R C 1.033 177.402 176.300 0.114 0.000 1.070 49 R CA -0.221 55.927 56.100 0.080 0.000 1.047 49 R CB 1.220 31.564 30.300 0.073 0.000 1.016 49 R HN 0.752 nan 8.270 nan 0.000 0.477 50 A N 3.270 126.155 122.820 0.109 0.000 1.858 50 A HA -0.249 4.071 4.320 0.000 0.000 0.216 50 A C 1.598 179.295 177.584 0.189 0.000 1.190 50 A CA 1.925 54.041 52.037 0.131 0.000 0.617 50 A CB -0.494 18.600 19.000 0.156 0.000 0.827 50 A HN 0.916 nan 8.150 nan 0.000 0.443 51 D N 0.479 120.958 120.400 0.133 0.000 2.106 51 D HA -0.212 4.428 4.640 0.000 0.000 0.191 51 D C 1.820 178.181 176.300 0.102 0.000 0.997 51 D CA 2.572 56.634 54.000 0.104 0.000 0.834 51 D CB -1.643 39.194 40.800 0.063 0.000 0.956 51 D HN 0.465 nan 8.370 nan 0.000 0.448 52 T N -1.780 112.832 114.554 0.096 0.000 2.746 52 T HA -0.156 4.194 4.350 0.000 0.000 0.267 52 T C 1.951 176.696 174.700 0.074 0.000 1.039 52 T CA 1.027 63.161 62.100 0.057 0.000 1.142 52 T CB -1.070 67.827 68.868 0.050 0.000 0.866 52 T HN 0.220 nan 8.240 nan 0.000 0.444 53 F N 2.738 122.703 119.950 0.025 0.000 2.102 53 F HA 0.072 4.599 4.527 0.000 0.000 0.298 53 F C 2.668 178.549 175.800 0.135 0.000 1.105 53 F CA 1.163 59.229 58.000 0.109 0.000 1.239 53 F CB -0.663 38.442 39.000 0.174 0.000 0.991 53 F HN 0.223 nan 8.300 nan 0.000 0.474 54 A N -0.423 122.616 122.820 0.364 0.000 1.972 54 A HA -0.182 4.138 4.320 0.000 0.000 0.219 54 A C 2.246 179.867 177.584 0.060 0.000 1.169 54 A CA 1.732 53.911 52.037 0.236 0.000 0.635 54 A CB -0.722 18.402 19.000 0.208 0.000 0.810 54 A HN 0.502 nan 8.150 nan 0.000 0.446 55 E N -0.059 120.138 120.200 -0.005 0.000 2.033 55 E HA -0.071 4.279 4.350 0.000 0.000 0.189 55 E C 2.156 178.647 176.600 -0.182 0.000 0.979 55 E CA 1.185 57.547 56.400 -0.064 0.000 0.802 55 E CB -0.322 29.349 29.700 -0.049 0.000 0.763 55 E HN 0.254 nan 8.360 nan 0.000 0.449 56 V N 1.103 120.813 119.914 -0.340 0.000 2.277 56 V HA -0.251 3.869 4.120 0.000 0.000 0.253 56 V C 1.227 176.878 176.094 -0.738 0.000 1.067 56 V CA 1.631 63.562 62.300 -0.615 0.000 1.047 56 V CB -0.445 30.807 31.823 -0.952 0.000 0.649 56 V HN 0.058 nan 8.190 nan 0.000 0.447 57 F N -1.098 118.721 119.950 -0.218 0.000 2.461 57 F HA 0.630 5.157 4.527 -0.000 0.000 0.332 57 F C 1.069 176.800 175.800 -0.115 0.000 1.073 57 F CA -0.320 57.557 58.000 -0.204 0.000 1.017 57 F CB 0.582 39.370 39.000 -0.353 0.000 1.301 57 F HN -0.105 nan 8.300 nan 0.000 0.492 58 G N 1.725 110.586 108.800 0.102 0.000 3.636 58 G HA2 0.469 4.429 3.960 0.000 0.000 0.260 58 G HA3 0.469 4.429 3.960 0.000 0.000 0.260 58 G C -0.474 174.474 174.900 0.080 0.000 1.014 58 G CA -0.032 45.104 45.100 0.061 0.000 1.797 58 G HN 0.366 nan 8.290 nan 0.000 0.637 59 I N 0.032 120.663 120.570 0.102 0.000 2.648 59 I HA 0.224 4.394 4.170 0.000 0.000 0.304 59 I C -0.518 175.665 176.117 0.110 0.000 1.009 59 I CA -1.048 60.328 61.300 0.127 0.000 1.114 59 I CB 2.348 40.467 38.000 0.198 0.000 1.293 59 I HN 0.085 nan 8.210 nan 0.000 0.449 60 D N 4.528 124.992 120.400 0.107 0.000 2.338 60 D HA -0.009 4.631 4.640 0.000 0.000 0.255 60 D C 0.997 177.331 176.300 0.057 0.000 1.237 60 D CA 0.208 54.249 54.000 0.068 0.000 0.883 60 D CB 1.552 42.393 40.800 0.068 0.000 1.087 60 D HN 0.387 nan 8.370 nan 0.000 0.485 61 V N 5.399 125.340 119.914 0.044 0.000 2.527 61 V HA -0.269 3.851 4.120 0.000 0.000 0.255 61 V C 2.318 178.409 176.094 -0.005 0.000 1.081 61 V CA 2.507 64.836 62.300 0.048 0.000 1.092 61 V CB -0.429 31.416 31.823 0.037 0.000 0.673 61 V HN 0.671 nan 8.190 nan 0.000 0.470 62 K N -1.327 119.004 120.400 -0.116 0.000 2.211 62 K HA -0.221 4.099 4.320 0.000 0.000 0.204 62 K C 1.604 177.992 176.600 -0.354 0.000 1.047 62 K CA 2.033 58.152 56.287 -0.280 0.000 0.935 62 K CB -0.156 32.068 32.500 -0.459 0.000 0.728 62 K HN 0.721 nan 8.250 nan 0.000 0.452 63 H N -1.667 117.451 119.070 0.081 0.000 2.893 63 H HA 0.269 4.825 4.556 -0.000 0.000 0.270 63 H C 1.595 176.979 175.328 0.094 0.000 1.095 63 H CA 0.431 56.529 56.048 0.083 0.000 1.186 63 H CB 0.545 30.345 29.762 0.064 0.000 1.562 63 H HN 0.254 nan 8.280 nan 0.000 0.536 64 A N 1.206 124.135 122.820 0.182 0.000 1.896 64 A HA -0.327 3.993 4.320 0.000 0.000 0.220 64 A C 2.115 179.744 177.584 0.075 0.000 1.206 64 A CA 2.138 54.275 52.037 0.166 0.000 0.647 64 A CB -1.189 17.924 19.000 0.189 0.000 0.828 64 A HN 0.469 nan 8.150 nan 0.000 0.455 65 Y N 0.478 120.797 120.300 0.032 0.000 2.114 65 Y HA -0.173 4.377 4.550 0.000 0.000 0.282 65 Y C 2.697 178.596 175.900 -0.001 0.000 1.165 65 Y CA 1.714 59.812 58.100 -0.003 0.000 1.148 65 Y CB -0.568 37.900 38.460 0.012 0.000 0.972 65 Y HN 0.353 nan 8.280 nan 0.000 0.504 66 A N 0.652 123.504 122.820 0.053 0.000 1.892 66 A HA -0.245 4.075 4.320 0.000 0.000 0.218 66 A C 2.462 179.968 177.584 -0.129 0.000 1.188 66 A CA 2.378 54.411 52.037 -0.007 0.000 0.631 66 A CB -1.684 17.370 19.000 0.090 0.000 0.822 66 A HN 0.670 nan 8.150 nan 0.000 0.447 67 A N -0.309 122.459 122.820 -0.088 0.000 1.892 67 A HA -0.137 4.183 4.320 0.000 0.000 0.218 67 A C 2.204 179.627 177.584 -0.268 0.000 1.188 67 A CA 1.724 53.695 52.037 -0.109 0.000 0.631 67 A CB -0.685 18.315 19.000 0.001 0.000 0.822 67 A HN 0.506 nan 8.150 nan 0.000 0.447 68 L N -0.651 120.303 121.223 -0.449 0.000 2.093 68 L HA -0.181 4.159 4.340 0.000 0.000 0.208 68 L C 2.535 179.151 176.870 -0.424 0.000 1.085 68 L CA 1.676 56.178 54.840 -0.563 0.000 0.755 68 L CB -0.734 40.946 42.059 -0.632 0.000 0.904 68 L HN 0.555 nan 8.230 nan 0.000 0.435 69 D N 0.701 120.827 120.400 -0.457 0.000 2.087 69 D HA -0.295 4.345 4.640 0.000 0.000 0.192 69 D C 1.665 177.942 176.300 -0.039 0.000 0.993 69 D CA 2.231 56.113 54.000 -0.196 0.000 0.828 69 D CB 0.088 40.761 40.800 -0.212 0.000 0.968 69 D HN 0.411 nan 8.370 nan 0.000 0.448 70 D N -0.147 120.198 120.400 -0.092 0.000 2.117 70 D HA -0.133 4.507 4.640 0.000 0.000 0.197 70 D C 2.030 178.292 176.300 -0.063 0.000 0.987 70 D CA 2.097 56.066 54.000 -0.051 0.000 0.829 70 D CB -0.157 40.611 40.800 -0.054 0.000 0.961 70 D HN 0.226 nan 8.370 nan 0.000 0.460 71 A N 0.629 123.376 122.820 -0.123 0.000 1.877 71 A HA 0.021 4.341 4.320 0.000 0.000 0.216 71 A C 2.466 179.969 177.584 -0.135 0.000 1.186 71 A CA 2.251 54.207 52.037 -0.134 0.000 0.620 71 A CB -1.312 17.573 19.000 -0.191 0.000 0.822 71 A HN 0.384 nan 8.150 nan 0.000 0.443 72 A N -1.031 121.680 122.820 -0.180 0.000 1.908 72 A HA -0.102 4.218 4.320 0.000 0.000 0.218 72 A C 2.299 179.838 177.584 -0.074 0.000 1.181 72 A CA 2.363 54.278 52.037 -0.204 0.000 0.627 72 A CB -1.303 17.466 19.000 -0.386 0.000 0.818 72 A HN 0.451 nan 8.150 nan 0.000 0.445 73 T N -0.223 114.342 114.554 0.018 0.000 2.746 73 T HA -0.117 4.233 4.350 0.000 0.000 0.267 73 T C 1.945 176.712 174.700 0.112 0.000 1.039 73 T CA 1.676 63.845 62.100 0.115 0.000 1.142 73 T CB -0.152 68.788 68.868 0.121 0.000 0.866 73 T HN 0.524 nan 8.240 nan 0.000 0.444 74 K N 0.268 120.692 120.400 0.040 0.000 2.057 74 K HA 0.033 4.353 4.320 0.000 0.000 0.206 74 K C 2.186 178.799 176.600 0.022 0.000 1.050 74 K CA 0.716 57.021 56.287 0.030 0.000 0.935 74 K CB -0.304 32.190 32.500 -0.011 0.000 0.715 74 K HN 0.120 nan 8.250 nan 0.000 0.439 75 L N 0.602 121.807 121.223 -0.030 0.000 2.017 75 L HA -0.147 4.193 4.340 0.000 0.000 0.208 75 L C 2.010 178.903 176.870 0.039 0.000 1.073 75 L CA 1.532 56.317 54.840 -0.090 0.000 0.745 75 L CB -0.575 41.369 42.059 -0.192 0.000 0.894 75 L HN 0.086 nan 8.230 nan 0.000 0.432 76 F N 0.515 120.426 119.950 -0.066 0.000 2.192 76 F HA -0.261 4.266 4.527 -0.000 0.000 0.301 76 F C 2.071 177.891 175.800 0.034 0.000 1.079 76 F CA 2.105 60.092 58.000 -0.021 0.000 1.303 76 F CB -0.429 38.558 39.000 -0.021 0.000 1.024 76 F HN 0.301 nan 8.300 nan 0.000 0.494 77 N N -0.450 118.353 118.700 0.172 0.000 2.467 77 N HA -0.036 4.704 4.740 0.000 0.000 0.184 77 N C -0.009 175.529 175.510 0.046 0.000 1.106 77 N CA -0.336 52.770 53.050 0.094 0.000 0.892 77 N CB 0.083 38.649 38.487 0.132 0.000 0.969 77 N HN -0.029 nan 8.380 nan 0.000 0.454 78 R N 1.525 122.070 120.500 0.075 0.000 2.643 78 R HA 0.063 4.403 4.340 0.000 0.000 0.270 78 R C -0.488 175.872 176.300 0.100 0.000 1.061 78 R CA 0.307 56.492 56.100 0.141 0.000 1.107 78 R CB 0.335 30.817 30.300 0.304 0.000 0.999 78 R HN 0.068 nan 8.270 nan 0.000 0.460 79 D N 2.373 122.824 120.400 0.084 0.000 2.421 79 D HA 0.156 4.796 4.640 0.000 0.000 0.254 79 D C -0.703 175.605 176.300 0.015 0.000 1.238 79 D CA -0.511 53.499 54.000 0.016 0.000 0.919 79 D CB 0.465 41.264 40.800 -0.002 0.000 1.152 79 D HN 0.486 nan 8.370 nan 0.000 0.552 80 I N 3.401 123.946 120.570 -0.043 0.000 2.352 80 I HA 0.435 4.605 4.170 0.000 0.000 0.290 80 I C -0.740 175.315 176.117 -0.104 0.000 1.036 80 I CA -0.391 60.868 61.300 -0.068 0.000 1.336 80 I CB 0.146 38.030 38.000 -0.194 0.000 1.407 80 I HN 0.212 nan 8.210 nan 0.000 0.497 81 R N 6.364 126.811 120.500 -0.088 0.000 2.832 81 R HA 0.624 4.964 4.340 0.000 0.000 0.271 81 R C -0.872 175.302 176.300 -0.209 0.000 0.996 81 R CA -0.956 55.015 56.100 -0.215 0.000 0.977 81 R CB 1.793 31.859 30.300 -0.390 0.000 1.168 81 R HN 0.595 nan 8.270 nan 0.000 0.482 82 R N 1.629 121.957 120.500 -0.286 0.000 2.562 82 R HA 0.379 4.719 4.340 0.000 0.000 0.298 82 R C -1.325 174.826 176.300 -0.249 0.000 0.961 82 R CA -0.531 55.483 56.100 -0.143 0.000 0.881 82 R CB 0.980 31.232 30.300 -0.080 0.000 1.159 82 R HN 0.556 nan 8.270 nan 0.000 0.450 83 Y N 1.481 121.776 120.300 -0.009 0.000 2.587 83 Y HA 0.581 5.131 4.550 -0.000 0.000 0.337 83 Y C -0.368 175.529 175.900 -0.005 0.000 1.065 83 Y CA -0.916 57.181 58.100 -0.006 0.000 1.126 83 Y CB 2.237 40.696 38.460 -0.002 0.000 1.279 83 Y HN 0.125 nan 8.280 nan 0.000 0.489 84 V N 2.413 122.430 119.914 0.172 0.000 2.509 84 V HA 0.395 4.515 4.120 0.000 0.000 0.289 84 V C -0.351 175.797 176.094 0.089 0.000 1.026 84 V CA -1.168 61.188 62.300 0.093 0.000 0.872 84 V CB 0.959 32.811 31.823 0.049 0.000 1.017 84 V HN 0.813 nan 8.190 nan 0.000 0.436 85 K N 3.391 123.832 120.400 0.068 0.000 3.404 85 K HA -0.199 4.121 4.320 0.000 0.000 0.197 85 K C 1.363 177.997 176.600 0.058 0.000 1.428 85 K CA 1.876 58.191 56.287 0.046 0.000 0.493 85 K CB -1.648 30.875 32.500 0.038 0.000 0.716 85 K HN 0.963 nan 8.250 nan 0.000 0.696 86 G N 0.775 109.611 108.800 0.061 0.000 3.126 86 G HA2 0.168 4.128 3.960 0.000 0.000 0.224 86 G HA3 0.168 4.128 3.960 0.000 0.000 0.224 86 G C -0.410 174.582 174.900 0.153 0.000 1.142 86 G CA -0.037 45.105 45.100 0.070 0.000 0.759 86 G HN 0.120 nan 8.290 nan 0.000 0.550 87 K N 0.910 121.400 120.400 0.150 0.000 2.185 87 K HA 0.415 4.735 4.320 0.000 0.000 0.269 87 K C -0.461 176.208 176.600 0.114 0.000 0.987 87 K CA -0.635 55.729 56.287 0.127 0.000 0.865 87 K CB 2.869 35.402 32.500 0.055 0.000 1.090 87 K HN -0.028 nan 8.250 nan 0.000 0.450 88 V N 3.917 123.828 119.914 -0.005 0.000 2.572 88 V HA 0.011 4.131 4.120 0.000 0.000 0.291 88 V C 0.446 176.439 176.094 -0.169 0.000 1.039 88 V CA 0.307 62.422 62.300 -0.309 0.000 1.055 88 V CB 1.072 32.654 31.823 -0.402 0.000 0.969 88 V HN 0.663 nan 8.190 nan 0.000 0.482 89 V N 5.256 125.065 119.914 -0.175 0.000 3.523 89 V HA 0.353 4.473 4.120 0.000 0.000 0.255 89 V C 0.770 176.797 176.094 -0.111 0.000 1.226 89 V CA 0.945 63.185 62.300 -0.100 0.000 1.092 89 V CB 0.022 31.811 31.823 -0.057 0.000 0.817 89 V HN 1.000 nan 8.190 nan 0.000 0.458 90 E N 0.248 120.354 120.200 -0.156 0.000 2.331 90 E HA 0.547 4.897 4.350 0.000 0.000 0.275 90 E C -1.028 175.474 176.600 -0.163 0.000 0.895 90 E CA -0.691 55.629 56.400 -0.134 0.000 0.753 90 E CB 1.986 31.621 29.700 -0.109 0.000 1.216 90 E HN 0.195 nan 8.360 nan 0.000 0.434 91 R N 3.217 123.638 120.500 -0.133 0.000 2.621 91 R HA 0.613 4.953 4.340 0.000 0.000 0.292 91 R C -0.845 175.383 176.300 -0.120 0.000 0.969 91 R CA -0.693 55.329 56.100 -0.131 0.000 0.887 91 R CB 2.198 32.432 30.300 -0.111 0.000 1.180 91 R HN 0.529 nan 8.270 nan 0.000 0.450 92 M N 1.672 121.192 119.600 -0.132 0.000 2.520 92 M HA 0.502 4.982 4.480 0.000 0.000 0.283 92 M C -1.455 174.754 176.300 -0.152 0.000 1.237 92 M CA -0.860 54.354 55.300 -0.143 0.000 0.885 92 M CB 2.171 34.666 32.600 -0.176 0.000 1.727 92 M HN 0.412 nan 8.290 nan 0.000 0.468 93 R N 1.158 121.581 120.500 -0.127 0.000 2.668 93 R HA 0.309 4.649 4.340 0.000 0.000 0.279 93 R C -0.205 176.063 176.300 -0.053 0.000 0.976 93 R CA -0.257 55.790 56.100 -0.089 0.000 0.978 93 R CB 0.920 31.160 30.300 -0.100 0.000 1.133 93 R HN 0.902 nan 8.270 nan 0.000 0.484 94 W N 0.773 122.038 121.300 -0.058 0.000 2.409 94 W HA -0.037 4.623 4.660 -0.001 0.000 0.299 94 W C 0.928 177.418 176.519 -0.049 0.000 1.203 94 W CA 0.807 58.157 57.345 0.009 0.000 1.298 94 W CB 0.231 29.702 29.460 0.019 0.000 1.127 94 W HN 0.318 nan 8.180 nan 0.000 0.528 95 V N -2.303 117.649 119.914 0.063 0.000 2.876 95 V HA 0.452 4.572 4.120 0.000 0.000 0.312 95 V C -0.497 175.551 176.094 -0.077 0.000 1.085 95 V CA -1.114 61.083 62.300 -0.173 0.000 0.945 95 V CB 1.437 33.019 31.823 -0.402 0.000 1.017 95 V HN 0.185 nan 8.190 nan 0.000 0.428 96 F N -0.399 119.536 119.950 -0.025 0.000 2.682 96 F HA 0.603 5.130 4.527 -0.000 0.000 0.308 96 F C 0.428 176.407 175.800 0.299 0.000 1.093 96 F CA 0.051 58.082 58.000 0.051 0.000 1.244 96 F CB -0.378 38.624 39.000 0.003 0.000 1.052 96 F HN 0.824 nan 8.300 nan 0.000 0.573 97 H N 0.318 119.182 119.070 -0.343 0.000 3.087 97 H HA 0.631 5.187 4.556 0.000 0.000 0.348 97 H C -2.142 173.057 175.328 -0.215 0.000 1.092 97 H CA -0.797 55.157 56.048 -0.156 0.000 1.285 97 H CB 2.381 32.007 29.762 -0.226 0.000 1.875 97 H HN -0.081 nan 8.280 nan 0.000 0.512 98 V N 5.089 124.965 119.914 -0.064 0.000 2.638 98 V HA 0.313 4.433 4.120 0.000 0.000 0.306 98 V C -0.760 175.144 176.094 -0.318 0.000 1.052 98 V CA -0.841 61.246 62.300 -0.355 0.000 0.885 98 V CB 1.929 33.451 31.823 -0.503 0.000 0.999 98 V HN 0.649 nan 8.190 nan 0.000 0.424 99 K N 4.219 124.396 120.400 -0.372 0.000 2.425 99 K HA 0.568 4.888 4.320 0.000 0.000 0.259 99 K C -1.668 174.843 176.600 -0.148 0.000 0.978 99 K CA -0.570 55.616 56.287 -0.168 0.000 0.883 99 K CB 1.618 34.016 32.500 -0.171 0.000 1.110 99 K HN 0.557 nan 8.250 nan 0.000 0.436 100 Y N 1.604 121.883 120.300 -0.036 0.000 2.327 100 Y HA 0.262 4.812 4.550 0.001 0.000 0.336 100 Y C 0.456 176.400 175.900 0.074 0.000 1.035 100 Y CA -0.679 57.449 58.100 0.046 0.000 1.165 100 Y CB 0.997 39.498 38.460 0.069 0.000 1.181 100 Y HN 0.281 nan 8.280 nan 0.000 0.494 101 R N 2.359 123.005 120.500 0.244 0.000 2.651 101 R HA 0.113 4.453 4.340 0.000 0.000 0.282 101 R C 0.885 177.169 176.300 -0.026 0.000 1.565 101 R CA -0.255 55.903 56.100 0.097 0.000 1.661 101 R CB 0.496 30.825 30.300 0.047 0.000 1.189 101 R HN 0.788 nan 8.270 nan 0.000 0.621 102 E N 0.920 120.978 120.200 -0.237 0.000 2.267 102 E HA -0.159 4.191 4.350 0.000 0.000 0.197 102 E C 1.705 178.072 176.600 -0.387 0.000 0.998 102 E CA 1.583 57.515 56.400 -0.781 0.000 0.830 102 E CB 0.164 29.428 29.700 -0.728 0.000 0.751 102 E HN 0.695 nan 8.360 nan 0.000 0.491 103 G N 0.322 109.007 108.800 -0.192 0.000 2.404 103 G HA2 -0.276 3.684 3.960 0.000 0.000 0.215 103 G HA3 -0.276 3.684 3.960 0.000 0.000 0.215 103 G C 1.318 176.163 174.900 -0.092 0.000 1.174 103 G CA 0.635 45.664 45.100 -0.120 0.000 0.780 103 G HN 0.287 nan 8.290 nan 0.000 0.537 104 Q N -0.183 119.579 119.800 -0.065 0.000 2.403 104 Q HA 0.293 4.633 4.340 0.000 0.000 0.203 104 Q C 1.593 177.586 176.000 -0.013 0.000 0.932 104 Q CA 0.241 56.026 55.803 -0.030 0.000 0.945 104 Q CB 0.374 29.106 28.738 -0.009 0.000 1.045 104 Q HN 0.484 nan 8.270 nan 0.000 0.511 105 G N 1.069 109.840 108.800 -0.048 0.000 2.225 105 G HA2 -0.340 3.620 3.960 0.000 0.000 0.267 105 G HA3 -0.340 3.620 3.960 0.000 0.000 0.267 105 G C 0.189 175.197 174.900 0.181 0.000 1.024 105 G CA 0.439 45.559 45.100 0.033 0.000 0.784 105 G HN 0.512 nan 8.290 nan 0.000 0.507 106 C N -2.462 116.944 119.300 0.175 0.000 3.259 106 C HA 0.941 5.401 4.460 0.000 0.000 0.328 106 C C 0.026 175.095 174.990 0.133 0.000 1.425 106 C CA -1.046 58.053 59.018 0.134 0.000 1.465 106 C CB 2.005 29.781 27.740 0.060 0.000 1.890 106 C HN 0.746 nan 8.230 nan 0.000 0.450 107 V N 1.117 121.027 119.914 -0.007 0.000 2.789 107 V HA 0.544 4.664 4.120 0.000 0.000 0.311 107 V C -0.635 175.380 176.094 -0.132 0.000 1.073 107 V CA -0.109 62.118 62.300 -0.122 0.000 0.921 107 V CB 1.783 33.443 31.823 -0.273 0.000 1.009 107 V HN 0.935 nan 8.190 nan 0.000 0.426 108 E N 3.912 124.006 120.200 -0.177 0.000 2.166 108 E HA 0.619 4.969 4.350 0.000 0.000 0.275 108 E C -1.530 174.944 176.600 -0.210 0.000 0.941 108 E CA -0.535 55.788 56.400 -0.129 0.000 0.784 108 E CB 2.060 31.698 29.700 -0.105 0.000 1.115 108 E HN 0.456 nan 8.360 nan 0.000 0.399 109 L N 1.610 122.737 121.223 -0.160 0.000 2.356 109 L HA 0.496 4.836 4.340 0.000 0.000 0.277 109 L C 0.388 176.980 176.870 -0.462 0.000 0.996 109 L CA -0.983 53.638 54.840 -0.364 0.000 0.822 109 L CB 1.994 43.778 42.059 -0.458 0.000 1.256 109 L HN 0.559 nan 8.230 nan 0.000 0.413 110 G N 2.529 110.837 108.800 -0.820 0.000 2.607 110 G HA2 0.502 4.462 3.960 0.000 0.000 0.332 110 G HA3 0.502 4.462 3.960 0.000 0.000 0.332 110 G C -0.681 173.620 174.900 -0.998 0.000 1.046 110 G CA -0.247 44.066 45.100 -1.312 0.000 1.099 110 G HN 0.264 nan 8.290 nan 0.000 0.451 111 F N 1.767 121.504 119.950 -0.355 0.000 2.484 111 F HA 0.207 4.734 4.527 0.001 0.000 0.360 111 F C 1.474 177.354 175.800 0.133 0.000 1.101 111 F CA 0.128 58.084 58.000 -0.074 0.000 1.251 111 F CB 1.072 40.074 39.000 0.004 0.000 1.132 111 F HN 0.276 nan 8.300 nan 0.000 0.570 112 S N 4.992 120.909 115.700 0.362 0.000 2.558 112 S HA -0.026 4.444 4.470 0.000 0.000 0.287 112 S C -1.462 173.242 174.600 0.174 0.000 1.321 112 S CA -0.821 57.577 58.200 0.329 0.000 1.048 112 S CB 0.568 63.862 63.200 0.157 0.000 0.844 112 S HN 0.439 nan 8.310 nan 0.000 0.512 113 P HA -0.139 nan 4.420 nan 0.000 0.217 113 P C 1.520 178.809 177.300 -0.018 0.000 1.151 113 P CA 1.440 64.554 63.100 0.025 0.000 0.849 113 P CB -0.255 31.427 31.700 -0.030 0.000 0.787 114 T N -4.881 109.634 114.554 -0.064 0.000 3.148 114 T HA 0.075 4.425 4.350 0.000 0.000 0.253 114 T C 1.368 175.897 174.700 -0.286 0.000 1.134 114 T CA 0.388 62.395 62.100 -0.155 0.000 1.051 114 T CB -0.502 68.275 68.868 -0.151 0.000 0.959 114 T HN -0.095 nan 8.240 nan 0.000 0.525 115 I N -0.064 120.414 120.570 -0.153 0.000 3.345 115 I HA 0.328 4.498 4.170 0.000 0.000 0.258 115 I C 2.089 178.164 176.117 -0.071 0.000 1.134 115 I CA -0.169 61.042 61.300 -0.148 0.000 1.457 115 I CB -1.015 37.024 38.000 0.066 0.000 1.425 115 I HN 0.179 nan 8.210 nan 0.000 0.461 116 I N 2.909 123.498 120.570 0.032 0.000 2.367 116 I HA -0.192 3.978 4.170 0.000 0.000 0.256 116 I C -1.028 175.107 176.117 0.030 0.000 1.132 116 I CA 2.000 63.301 61.300 0.002 0.000 1.397 116 I CB -1.003 37.035 38.000 0.064 0.000 1.074 116 I HN 0.085 nan 8.210 nan 0.000 0.435 117 P HA 0.004 nan 4.420 nan 0.000 0.245 117 P C 0.458 178.016 177.300 0.430 0.000 1.212 117 P CA 1.155 64.387 63.100 0.220 0.000 0.774 117 P CB 0.069 31.915 31.700 0.242 0.000 0.999 118 H N -2.331 116.736 119.070 -0.005 0.000 2.893 118 H HA 0.263 4.820 4.556 0.001 0.000 0.270 118 H C 1.679 177.019 175.328 0.020 0.000 1.095 118 H CA -0.332 55.722 56.048 0.010 0.000 1.186 118 H CB -0.656 29.110 29.762 0.006 0.000 1.562 118 H HN 0.017 nan 8.280 nan 0.000 0.536 119 L N 0.582 121.866 121.223 0.102 0.000 2.012 119 L HA -0.185 4.155 4.340 0.000 0.000 0.210 119 L C 2.465 179.369 176.870 0.057 0.000 1.073 119 L CA 2.141 56.993 54.840 0.021 0.000 0.748 119 L CB -0.656 41.319 42.059 -0.140 0.000 0.891 119 L HN 0.397 nan 8.230 nan 0.000 0.431 120 T N -3.090 111.488 114.554 0.041 0.000 2.915 120 T HA -0.236 4.114 4.350 0.000 0.000 0.269 120 T C 1.746 176.514 174.700 0.114 0.000 1.071 120 T CA 1.123 63.252 62.100 0.049 0.000 1.132 120 T CB -0.219 68.647 68.868 -0.004 0.000 0.878 120 T HN 0.094 nan 8.240 nan 0.000 0.479 121 M N 1.105 120.763 119.600 0.096 0.000 2.117 121 M HA 0.219 4.699 4.480 0.000 0.000 0.262 121 M C 1.977 178.375 176.300 0.164 0.000 1.065 121 M CA 1.298 56.656 55.300 0.097 0.000 1.114 121 M CB -0.814 31.808 32.600 0.036 0.000 1.361 121 M HN 0.280 nan 8.290 nan 0.000 0.408 122 L N -1.359 119.981 121.223 0.195 0.000 2.046 122 L HA -0.257 4.083 4.340 0.000 0.000 0.208 122 L C 2.766 179.829 176.870 0.322 0.000 1.077 122 L CA 1.554 56.560 54.840 0.277 0.000 0.747 122 L CB -1.083 41.113 42.059 0.229 0.000 0.896 122 L HN 0.476 nan 8.230 nan 0.000 0.432 123 H N 0.864 120.005 119.070 0.118 0.000 2.319 123 H HA -0.228 4.327 4.556 -0.001 0.000 0.299 123 H C 2.221 177.644 175.328 0.160 0.000 1.092 123 H CA 1.968 58.073 56.048 0.095 0.000 1.302 123 H CB 0.168 29.947 29.762 0.028 0.000 1.373 123 H HN 0.220 nan 8.280 nan 0.000 0.497 124 K N 0.370 120.955 120.400 0.308 0.000 2.097 124 K HA -0.186 4.134 4.320 0.000 0.000 0.206 124 K C 2.220 178.935 176.600 0.191 0.000 1.049 124 K CA 1.725 58.149 56.287 0.229 0.000 0.933 124 K CB 0.053 32.653 32.500 0.168 0.000 0.717 124 K HN 0.235 nan 8.250 nan 0.000 0.442 125 E N 0.054 120.388 120.200 0.224 0.000 2.028 125 E HA -0.157 4.193 4.350 0.000 0.000 0.191 125 E C 1.675 178.420 176.600 0.241 0.000 0.988 125 E CA 1.496 58.028 56.400 0.221 0.000 0.799 125 E CB -0.295 29.506 29.700 0.169 0.000 0.755 125 E HN 0.252 nan 8.360 nan 0.000 0.447 126 F N 0.679 120.661 119.950 0.053 0.000 2.202 126 F HA -0.159 4.367 4.527 -0.001 0.000 0.301 126 F C 2.422 178.244 175.800 0.037 0.000 1.082 126 F CA 1.617 59.637 58.000 0.034 0.000 1.313 126 F CB -0.709 38.266 39.000 -0.041 0.000 1.024 126 F HN 0.081 nan 8.300 nan 0.000 0.495 127 T N -1.555 113.089 114.554 0.150 0.000 2.777 127 T HA -0.142 4.209 4.350 0.000 0.000 0.266 127 T C 2.122 176.873 174.700 0.084 0.000 1.040 127 T CA 1.573 63.715 62.100 0.069 0.000 1.141 127 T CB -0.373 68.513 68.868 0.030 0.000 0.868 127 T HN 0.124 nan 8.240 nan 0.000 0.444 128 S N 0.177 115.941 115.700 0.107 0.000 2.547 128 S HA 0.009 4.479 4.470 0.000 0.000 0.235 128 S C 0.570 175.065 174.600 -0.176 0.000 0.980 128 S CA 0.599 58.794 58.200 -0.009 0.000 0.941 128 S CB -0.248 62.955 63.200 0.004 0.000 0.763 128 S HN 0.585 nan 8.310 nan 0.000 0.532 129 Y N 0.086 120.378 120.300 -0.012 0.000 2.706 129 Y HA 0.387 4.938 4.550 0.001 0.000 0.255 129 Y C 0.564 176.459 175.900 -0.009 0.000 1.163 129 Y CA -0.523 57.562 58.100 -0.026 0.000 1.174 129 Y CB 0.493 38.913 38.460 -0.067 0.000 1.200 129 Y HN -0.002 nan 8.280 nan 0.000 0.544 130 Q N 1.481 121.336 119.800 0.091 0.000 2.673 130 Q HA 0.288 4.628 4.340 0.000 0.000 0.224 130 Q C 0.560 176.578 176.000 0.030 0.000 1.226 130 Q CA 0.202 56.046 55.803 0.069 0.000 1.019 130 Q CB 0.189 28.965 28.738 0.063 0.000 1.312 130 Q HN 0.597 nan 8.270 nan 0.000 0.566 131 L N 0.720 121.960 121.223 0.028 0.000 2.102 131 L HA 0.076 4.416 4.340 0.000 0.000 0.202 131 L C 1.400 178.274 176.870 0.006 0.000 1.076 131 L CA 0.631 55.474 54.840 0.004 0.000 0.761 131 L CB -0.143 41.921 42.059 0.008 0.000 0.921 131 L HN 0.397 nan 8.230 nan 0.000 0.444 132 K N 0.000 120.409 120.400 0.016 0.000 2.780 132 K HA 0.000 4.320 4.320 0.000 0.000 0.191 132 K CA 0.000 56.295 56.287 0.013 0.000 0.838 132 K CB 0.000 32.511 32.500 0.018 0.000 1.064 132 K HN 0.000 nan 8.250 nan 0.000 0.543