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 1xmo_1_H DATA FIRST_RESID 1 DATA SEQUENCE MLTDPIADML TRIRNATRVY KESTDVPASR FKEEILRILA REGFIKGYER DATA SEQUENCE VDVDGKPYLR VYLKYGPRRQ GPDPRPEQVI HHIRRISKPG RRVYVGVKEI DATA SEQUENCE PRVRRGLGIA ILSTSKGVLT DREARKLGVG GELICEVW 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 L N 3.086 124.301 121.223 -0.013 0.000 2.451 2 L HA 0.077 4.417 4.340 -0.000 0.000 0.272 2 L C 1.477 178.339 176.870 -0.014 0.000 1.258 2 L CA 0.143 54.972 54.840 -0.017 0.000 1.132 2 L CB 0.049 42.093 42.059 -0.025 0.000 1.361 2 L HN 0.951 nan 8.230 nan 0.000 0.438 3 T N 0.472 115.019 114.554 -0.013 0.000 2.760 3 T HA -0.219 4.131 4.350 -0.000 0.000 0.269 3 T C 0.767 175.461 174.700 -0.010 0.000 1.047 3 T CA 1.621 63.715 62.100 -0.011 0.000 1.139 3 T CB -0.054 68.807 68.868 -0.011 0.000 0.855 3 T HN 0.585 nan 8.240 nan 0.000 0.471 4 D N -0.804 119.589 120.400 -0.011 0.000 2.411 4 D HA 0.238 4.878 4.640 -0.000 0.000 0.239 4 D C -2.340 173.955 176.300 -0.009 0.000 1.307 4 D CA -1.473 52.523 54.000 -0.006 0.000 0.930 4 D CB 1.591 42.385 40.800 -0.010 0.000 1.395 4 D HN 0.006 nan 8.370 nan 0.000 0.536 5 P HA -0.171 nan 4.420 nan 0.000 0.217 5 P C 1.788 179.073 177.300 -0.025 0.000 1.162 5 P CA 0.698 63.791 63.100 -0.011 0.000 0.901 5 P CB 0.356 32.063 31.700 0.012 0.000 0.793 6 I N -1.195 119.379 120.570 0.006 0.000 2.361 6 I HA -0.182 3.988 4.170 -0.000 0.000 0.251 6 I C 2.125 178.197 176.117 -0.075 0.000 1.133 6 I CA 1.397 62.669 61.300 -0.046 0.000 1.413 6 I CB -1.870 36.137 38.000 0.011 0.000 1.073 6 I HN -0.084 nan 8.210 nan 0.000 0.424 7 A N 0.317 123.107 122.820 -0.051 0.000 1.878 7 A HA -0.200 4.120 4.320 -0.000 0.000 0.213 7 A C 2.116 179.657 177.584 -0.072 0.000 1.192 7 A CA 1.468 53.465 52.037 -0.067 0.000 0.619 7 A CB -0.726 18.242 19.000 -0.052 0.000 0.837 7 A HN 0.375 nan 8.150 nan 0.000 0.446 8 D N -0.249 120.116 120.400 -0.058 0.000 2.126 8 D HA -0.281 4.359 4.640 -0.000 0.000 0.190 8 D C 1.944 178.201 176.300 -0.070 0.000 1.001 8 D CA 2.300 56.266 54.000 -0.057 0.000 0.841 8 D CB -0.256 40.515 40.800 -0.049 0.000 0.949 8 D HN 0.443 nan 8.370 nan 0.000 0.446 9 M N -0.467 119.082 119.600 -0.086 0.000 2.067 9 M HA -0.155 4.325 4.480 -0.000 0.000 0.260 9 M C 2.202 178.436 176.300 -0.110 0.000 1.069 9 M CA 1.383 56.622 55.300 -0.101 0.000 1.117 9 M CB -0.237 32.286 32.600 -0.129 0.000 1.334 9 M HN 0.163 nan 8.290 nan 0.000 0.407 10 L N -0.151 120.997 121.223 -0.125 0.000 1.997 10 L HA -0.297 4.043 4.340 -0.000 0.000 0.216 10 L C 2.431 179.222 176.870 -0.133 0.000 1.074 10 L CA 2.184 56.938 54.840 -0.143 0.000 0.763 10 L CB -1.134 40.834 42.059 -0.152 0.000 0.890 10 L HN 0.432 nan 8.230 nan 0.000 0.434 11 T N -1.053 113.434 114.554 -0.111 0.000 2.674 11 T HA -0.181 4.169 4.350 -0.000 0.000 0.265 11 T C 1.938 176.587 174.700 -0.085 0.000 1.039 11 T CA 1.098 63.139 62.100 -0.099 0.000 1.150 11 T CB -0.210 68.611 68.868 -0.078 0.000 0.864 11 T HN 0.265 nan 8.240 nan 0.000 0.427 12 R N 0.410 120.868 120.500 -0.071 0.000 2.140 12 R HA -0.145 4.195 4.340 -0.000 0.000 0.250 12 R C 2.385 178.648 176.300 -0.062 0.000 1.150 12 R CA 1.601 57.668 56.100 -0.055 0.000 0.966 12 R CB -0.798 29.475 30.300 -0.045 0.000 0.869 12 R HN 0.450 nan 8.270 nan 0.000 0.445 13 I N -0.140 120.381 120.570 -0.082 0.000 2.202 13 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 13 I C 2.809 178.867 176.117 -0.098 0.000 1.091 13 I CA 1.048 62.294 61.300 -0.090 0.000 1.368 13 I CB -0.345 37.588 38.000 -0.112 0.000 1.058 13 I HN 0.149 nan 8.210 nan 0.000 0.410 14 R N 0.969 121.399 120.500 -0.118 0.000 2.117 14 R HA -0.203 4.137 4.340 -0.000 0.000 0.243 14 R C 2.030 178.270 176.300 -0.099 0.000 1.143 14 R CA 1.756 57.780 56.100 -0.126 0.000 0.968 14 R CB -0.095 30.121 30.300 -0.140 0.000 0.863 14 R HN 0.405 nan 8.270 nan 0.000 0.444 15 N N 0.361 119.014 118.700 -0.079 0.000 2.124 15 N HA -0.076 4.664 4.740 -0.000 0.000 0.189 15 N C 1.692 177.170 175.510 -0.054 0.000 1.050 15 N CA 1.526 54.539 53.050 -0.061 0.000 0.848 15 N CB -0.890 37.570 38.487 -0.046 0.000 1.027 15 N HN 0.220 nan 8.380 nan 0.000 0.435 16 A N 0.706 123.504 122.820 -0.037 0.000 1.954 16 A HA -0.270 4.050 4.320 -0.000 0.000 0.222 16 A C 2.358 179.942 177.584 0.001 0.000 1.199 16 A CA 3.117 55.148 52.037 -0.010 0.000 0.657 16 A CB -1.568 17.430 19.000 -0.003 0.000 0.823 16 A HN 0.623 nan 8.150 nan 0.000 0.463 17 T N -3.054 111.489 114.554 -0.018 0.000 2.777 17 T HA -0.141 4.209 4.350 -0.000 0.000 0.266 17 T C 1.886 176.457 174.700 -0.216 0.000 1.040 17 T CA 1.419 63.527 62.100 0.014 0.000 1.141 17 T CB -0.311 68.540 68.868 -0.028 0.000 0.868 17 T HN 0.325 nan 8.240 nan 0.000 0.444 18 R N 1.417 121.798 120.500 -0.197 0.000 2.200 18 R HA 0.044 4.384 4.340 -0.000 0.000 0.234 18 R C 2.099 178.256 176.300 -0.238 0.000 1.127 18 R CA 1.063 57.017 56.100 -0.243 0.000 0.989 18 R CB -0.812 29.417 30.300 -0.119 0.000 0.869 18 R HN 0.650 nan 8.270 nan 0.000 0.459 19 V N -4.161 115.667 119.914 -0.143 0.000 3.121 19 V HA 0.238 4.358 4.120 -0.000 0.000 0.344 19 V C -0.508 175.650 176.094 0.107 0.000 1.390 19 V CA -0.784 61.535 62.300 0.033 0.000 1.177 19 V CB -0.987 30.857 31.823 0.034 0.000 1.163 19 V HN 0.390 nan 8.190 nan 0.000 0.484 20 Y N -0.229 120.006 120.300 -0.109 0.000 3.396 20 Y HA -0.239 4.311 4.550 -0.000 0.000 0.214 20 Y C 1.286 177.104 175.900 -0.136 0.000 1.203 20 Y CA 0.761 58.657 58.100 -0.340 0.000 1.401 20 Y CB -1.833 36.335 38.460 -0.487 0.000 1.409 20 Y HN 0.420 nan 8.280 nan 0.000 0.594 21 K N 0.365 120.840 120.400 0.125 0.000 2.181 21 K HA 0.023 4.343 4.320 -0.000 0.000 0.239 21 K C 1.400 178.138 176.600 0.230 0.000 1.073 21 K CA 0.182 56.548 56.287 0.132 0.000 0.839 21 K CB 0.540 33.091 32.500 0.085 0.000 1.116 21 K HN 0.277 nan 8.250 nan 0.000 0.518 22 E N -0.474 119.826 120.200 0.167 0.000 2.399 22 E HA 0.013 4.363 4.350 -0.000 0.000 0.205 22 E C -0.700 175.972 176.600 0.120 0.000 0.906 22 E CA 0.081 56.606 56.400 0.208 0.000 0.998 22 E CB 0.573 30.383 29.700 0.183 0.000 1.002 22 E HN 0.536 nan 8.360 nan 0.000 0.501 23 S N -1.303 114.400 115.700 0.005 0.000 2.605 23 S HA 0.332 4.802 4.470 -0.000 0.000 0.279 23 S C -0.658 173.866 174.600 -0.127 0.000 1.166 23 S CA -0.790 57.303 58.200 -0.178 0.000 0.975 23 S CB 1.072 63.991 63.200 -0.467 0.000 1.111 23 S HN -0.072 nan 8.310 nan 0.000 0.465 24 T N 1.739 116.226 114.554 -0.112 0.000 2.875 24 T HA 0.542 4.892 4.350 -0.000 0.000 0.284 24 T C -1.204 173.467 174.700 -0.049 0.000 0.995 24 T CA -0.267 61.797 62.100 -0.060 0.000 1.060 24 T CB 0.465 69.308 68.868 -0.041 0.000 0.967 24 T HN 0.638 nan 8.240 nan 0.000 0.476 25 D N 2.692 123.097 120.400 0.008 0.000 2.233 25 D HA 0.465 5.105 4.640 -0.000 0.000 0.240 25 D C -0.190 176.227 176.300 0.194 0.000 1.074 25 D CA -0.155 53.909 54.000 0.107 0.000 0.838 25 D CB 1.581 42.435 40.800 0.089 0.000 1.124 25 D HN 0.464 nan 8.370 nan 0.000 0.475 26 V N 0.342 120.348 119.914 0.153 0.000 2.769 26 V HA 0.752 4.872 4.120 -0.000 0.000 0.312 26 V C -2.897 173.075 176.094 -0.203 0.000 1.061 26 V CA -2.780 59.525 62.300 0.009 0.000 0.931 26 V CB 2.407 34.188 31.823 -0.070 0.000 1.010 26 V HN 0.216 nan 8.190 nan 0.000 0.433 27 P HA 0.323 nan 4.420 nan 0.000 0.267 27 P C -0.289 176.786 177.300 -0.376 0.000 1.205 27 P CA 0.381 62.985 63.100 -0.827 0.000 0.765 27 P CB 0.626 31.974 31.700 -0.587 0.000 0.828 28 A N 3.250 125.897 122.820 -0.289 0.000 2.440 28 A HA 0.515 4.835 4.320 -0.000 0.000 0.251 28 A C 0.355 177.881 177.584 -0.097 0.000 1.089 28 A CA 0.292 52.252 52.037 -0.128 0.000 0.779 28 A CB -0.249 18.728 19.000 -0.038 0.000 1.022 28 A HN 0.559 nan 8.150 nan 0.000 0.492 29 S N 2.264 117.924 115.700 -0.068 0.000 2.536 29 S HA 0.491 4.961 4.470 -0.000 0.000 0.271 29 S C 0.734 175.337 174.600 0.005 0.000 1.134 29 S CA -0.868 57.320 58.200 -0.021 0.000 0.897 29 S CB 1.383 64.581 63.200 -0.003 0.000 1.094 29 S HN 0.632 nan 8.310 nan 0.000 0.473 30 R N 0.860 121.385 120.500 0.042 0.000 2.122 30 R HA -0.100 4.240 4.340 -0.000 0.000 0.236 30 R C 1.746 178.105 176.300 0.099 0.000 1.129 30 R CA 2.070 58.208 56.100 0.063 0.000 0.925 30 R CB -1.351 28.993 30.300 0.074 0.000 0.850 30 R HN 0.766 nan 8.270 nan 0.000 0.431 31 F N 2.061 121.987 119.950 -0.040 0.000 2.087 31 F HA -0.256 4.271 4.527 -0.000 0.000 0.299 31 F C 2.134 177.895 175.800 -0.066 0.000 1.100 31 F CA 1.708 59.682 58.000 -0.043 0.000 1.226 31 F CB -0.332 38.646 39.000 -0.036 0.000 0.983 31 F HN -0.007 nan 8.300 nan 0.000 0.479 32 K N -0.129 120.185 120.400 -0.142 0.000 2.032 32 K HA -0.238 4.082 4.320 -0.000 0.000 0.209 32 K C 2.136 178.556 176.600 -0.299 0.000 1.048 32 K CA 1.834 57.953 56.287 -0.280 0.000 0.927 32 K CB -0.469 31.916 32.500 -0.191 0.000 0.712 32 K HN 0.339 nan 8.250 nan 0.000 0.441 33 E N 0.834 120.897 120.200 -0.229 0.000 2.070 33 E HA -0.230 4.120 4.350 -0.000 0.000 0.197 33 E C 1.997 178.469 176.600 -0.213 0.000 1.004 33 E CA 1.164 57.392 56.400 -0.287 0.000 0.805 33 E CB 0.173 29.800 29.700 -0.122 0.000 0.744 33 E HN 0.217 nan 8.360 nan 0.000 0.451 34 E N 0.391 120.520 120.200 -0.118 0.000 2.035 34 E HA -0.254 4.096 4.350 -0.000 0.000 0.204 34 E C 2.254 178.779 176.600 -0.126 0.000 1.025 34 E CA 1.607 57.968 56.400 -0.064 0.000 0.835 34 E CB -0.452 29.257 29.700 0.016 0.000 0.764 34 E HN 0.390 nan 8.360 nan 0.000 0.457 35 I N 1.119 121.535 120.570 -0.255 0.000 2.087 35 I HA -0.347 3.823 4.170 -0.000 0.000 0.240 35 I C 2.743 178.762 176.117 -0.163 0.000 1.054 35 I CA 1.200 62.353 61.300 -0.245 0.000 1.311 35 I CB -0.629 37.139 38.000 -0.386 0.000 1.024 35 I HN 0.092 nan 8.210 nan 0.000 0.402 36 L N 0.197 121.282 121.223 -0.230 0.000 2.010 36 L HA -0.313 4.027 4.340 -0.000 0.000 0.219 36 L C 2.883 179.723 176.870 -0.050 0.000 1.077 36 L CA 1.661 56.375 54.840 -0.209 0.000 0.773 36 L CB -0.724 41.013 42.059 -0.538 0.000 0.892 36 L HN 0.229 nan 8.230 nan 0.000 0.436 37 R N -0.387 120.097 120.500 -0.026 0.000 2.134 37 R HA -0.250 4.090 4.340 -0.000 0.000 0.248 37 R C 2.140 178.481 176.300 0.068 0.000 1.143 37 R CA 2.030 58.181 56.100 0.085 0.000 0.957 37 R CB -0.563 29.781 30.300 0.074 0.000 0.867 37 R HN 0.263 nan 8.270 nan 0.000 0.441 38 I N 0.505 121.097 120.570 0.037 0.000 2.142 38 I HA -0.285 3.885 4.170 -0.000 0.000 0.240 38 I C 2.224 178.401 176.117 0.099 0.000 1.078 38 I CA 1.196 62.530 61.300 0.057 0.000 1.343 38 I CB -0.647 37.382 38.000 0.048 0.000 1.046 38 I HN 0.088 nan 8.210 nan 0.000 0.405 39 L N 0.651 121.944 121.223 0.117 0.000 1.976 39 L HA -0.321 4.019 4.340 -0.000 0.000 0.223 39 L C 2.753 179.727 176.870 0.174 0.000 1.081 39 L CA 2.566 57.545 54.840 0.231 0.000 0.784 39 L CB -2.155 39.990 42.059 0.144 0.000 0.896 39 L HN 0.354 nan 8.230 nan 0.000 0.438 40 A N -0.426 122.471 122.820 0.129 0.000 1.903 40 A HA -0.308 4.012 4.320 -0.000 0.000 0.219 40 A C 2.554 180.164 177.584 0.045 0.000 1.191 40 A CA 2.406 54.508 52.037 0.108 0.000 0.638 40 A CB -0.690 18.403 19.000 0.156 0.000 0.823 40 A HN 0.446 nan 8.150 nan 0.000 0.451 41 R N -0.529 119.995 120.500 0.041 0.000 2.070 41 R HA -0.137 4.203 4.340 -0.000 0.000 0.232 41 R C 1.543 177.808 176.300 -0.057 0.000 1.138 41 R CA 1.607 57.709 56.100 0.003 0.000 0.936 41 R CB -0.317 29.995 30.300 0.019 0.000 0.839 41 R HN 0.445 nan 8.270 nan 0.000 0.429 42 E N -0.068 120.084 120.200 -0.079 0.000 2.510 42 E HA -0.040 4.310 4.350 -0.000 0.000 0.202 42 E C 0.515 176.841 176.600 -0.458 0.000 1.072 42 E CA 0.935 57.194 56.400 -0.234 0.000 0.883 42 E CB -0.213 29.367 29.700 -0.200 0.000 0.818 42 E HN 0.671 nan 8.360 nan 0.000 0.548 43 G N 1.155 109.793 108.800 -0.269 0.000 2.324 43 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.292 43 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.292 43 G C 0.159 174.883 174.900 -0.293 0.000 1.079 43 G CA 0.105 45.066 45.100 -0.231 0.000 1.026 43 G HN 0.254 nan 8.290 nan 0.000 0.506 44 F N -0.371 119.587 119.950 0.014 0.000 2.678 44 F HA 0.409 4.936 4.527 -0.000 0.000 0.305 44 F C 1.484 177.268 175.800 -0.026 0.000 1.090 44 F CA 0.124 58.125 58.000 0.001 0.000 1.272 44 F CB 0.400 39.400 39.000 -0.001 0.000 1.060 44 F HN 0.509 nan 8.300 nan 0.000 0.576 45 I N -3.800 116.851 120.570 0.134 0.000 2.841 45 I HA 0.360 4.530 4.170 -0.000 0.000 0.298 45 I C 0.041 176.207 176.117 0.082 0.000 1.304 45 I CA -1.008 60.344 61.300 0.086 0.000 1.019 45 I CB 2.127 40.190 38.000 0.104 0.000 1.282 45 I HN -0.273 nan 8.210 nan 0.000 0.432 46 K N 3.322 123.774 120.400 0.087 0.000 2.699 46 K HA 0.344 4.664 4.320 -0.000 0.000 0.205 46 K C 0.714 177.383 176.600 0.115 0.000 1.008 46 K CA 0.670 57.008 56.287 0.085 0.000 1.100 46 K CB -0.571 31.984 32.500 0.092 0.000 0.878 46 K HN 0.967 nan 8.250 nan 0.000 0.496 47 G N 1.152 110.045 108.800 0.155 0.000 2.548 47 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.208 47 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.208 47 G C -1.264 173.836 174.900 0.333 0.000 1.308 47 G CA -0.368 44.843 45.100 0.185 0.000 0.924 47 G HN 0.328 nan 8.290 nan 0.000 0.540 48 Y N -1.074 119.341 120.300 0.193 0.000 2.620 48 Y HA 0.695 5.244 4.550 -0.000 0.000 0.331 48 Y C -0.959 175.053 175.900 0.187 0.000 1.173 48 Y CA -0.359 57.866 58.100 0.209 0.000 1.076 48 Y CB 0.719 39.227 38.460 0.080 0.000 1.336 48 Y HN 1.239 nan 8.280 nan 0.000 0.459 49 E N 2.678 122.896 120.200 0.029 0.000 2.317 49 E HA 0.582 4.932 4.350 -0.000 0.000 0.270 49 E C -1.381 175.317 176.600 0.162 0.000 0.885 49 E CA -1.508 54.834 56.400 -0.097 0.000 0.760 49 E CB 2.529 32.245 29.700 0.027 0.000 1.227 49 E HN 0.800 nan 8.360 nan 0.000 0.434 50 R N 1.023 121.607 120.500 0.139 0.000 2.543 50 R HA 0.503 4.843 4.340 -0.000 0.000 0.277 50 R C -0.053 176.326 176.300 0.132 0.000 1.074 50 R CA -0.554 55.657 56.100 0.184 0.000 1.076 50 R CB 0.470 30.863 30.300 0.155 0.000 0.993 50 R HN 0.404 nan 8.270 nan 0.000 0.459 51 V N 0.229 120.227 119.914 0.141 0.000 3.065 51 V HA 0.427 4.547 4.120 -0.000 0.000 0.312 51 V C -1.322 174.841 176.094 0.116 0.000 1.412 51 V CA -1.070 61.297 62.300 0.110 0.000 1.039 51 V CB 2.519 34.400 31.823 0.097 0.000 1.077 51 V HN 0.770 nan 8.190 nan 0.000 0.473 52 D N -0.156 120.289 120.400 0.076 0.000 2.890 52 D HA 0.637 5.277 4.640 -0.000 0.000 0.233 52 D C -1.360 174.936 176.300 -0.007 0.000 1.306 52 D CA -0.099 53.942 54.000 0.069 0.000 0.929 52 D CB 2.161 42.996 40.800 0.058 0.000 1.512 52 D HN 0.466 nan 8.370 nan 0.000 0.568 53 V N 1.972 121.845 119.914 -0.070 0.000 2.448 53 V HA 0.363 4.483 4.120 -0.000 0.000 0.295 53 V C 0.623 176.651 176.094 -0.110 0.000 1.025 53 V CA -0.818 61.370 62.300 -0.188 0.000 0.859 53 V CB 1.589 33.107 31.823 -0.508 0.000 0.988 53 V HN 0.806 nan 8.190 nan 0.000 0.431 54 D N 3.248 123.606 120.400 -0.071 0.000 3.067 54 D HA -0.212 4.428 4.640 -0.000 0.000 0.216 54 D C 1.208 177.510 176.300 0.004 0.000 1.162 54 D CA 2.644 56.626 54.000 -0.031 0.000 0.960 54 D CB -1.027 39.754 40.800 -0.032 0.000 1.129 54 D HN 1.673 nan 8.370 nan 0.000 0.408 55 G N -1.609 107.199 108.800 0.015 0.000 2.184 55 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.206 55 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.206 55 G C 0.070 175.009 174.900 0.065 0.000 0.995 55 G CA 0.229 45.350 45.100 0.035 0.000 0.651 55 G HN 0.460 nan 8.290 nan 0.000 0.511 56 K N 1.400 121.864 120.400 0.107 0.000 2.270 56 K HA 0.609 4.929 4.320 -0.000 0.000 0.255 56 K C -2.442 174.327 176.600 0.283 0.000 0.936 56 K CA -2.343 54.045 56.287 0.169 0.000 0.809 56 K CB 2.397 35.014 32.500 0.195 0.000 1.131 56 K HN 0.014 nan 8.250 nan 0.000 0.427 57 P HA -0.058 nan 4.420 nan 0.000 0.261 57 P C -1.009 176.412 177.300 0.201 0.000 1.203 57 P CA 0.417 63.629 63.100 0.186 0.000 0.767 57 P CB 0.254 32.002 31.700 0.079 0.000 0.785 58 Y N 2.546 122.861 120.300 0.025 0.000 2.876 58 Y HA 0.581 5.131 4.550 -0.000 0.000 0.318 58 Y C 0.572 176.495 175.900 0.038 0.000 1.275 58 Y CA -1.046 57.064 58.100 0.017 0.000 1.144 58 Y CB 1.119 39.583 38.460 0.007 0.000 1.376 58 Y HN 0.097 nan 8.280 nan 0.000 0.589 59 L N 2.293 123.641 121.223 0.209 0.000 2.534 59 L HA 0.369 4.709 4.340 -0.000 0.000 0.259 59 L C -0.717 176.241 176.870 0.147 0.000 1.108 59 L CA -0.685 54.260 54.840 0.174 0.000 0.905 59 L CB 0.896 42.986 42.059 0.052 0.000 1.138 59 L HN 0.419 nan 8.230 nan 0.000 0.475 60 R N 1.344 121.917 120.500 0.120 0.000 2.566 60 R HA 0.156 4.496 4.340 -0.000 0.000 0.273 60 R C -0.493 175.766 176.300 -0.069 0.000 0.981 60 R CA 0.106 56.163 56.100 -0.071 0.000 1.091 60 R CB 1.030 31.241 30.300 -0.149 0.000 0.924 60 R HN 0.227 nan 8.270 nan 0.000 0.411 61 V N 5.762 125.538 119.914 -0.231 0.000 2.398 61 V HA 0.156 4.276 4.120 -0.000 0.000 0.282 61 V C -0.874 175.088 176.094 -0.219 0.000 1.014 61 V CA -0.786 61.465 62.300 -0.082 0.000 0.838 61 V CB 0.818 32.623 31.823 -0.030 0.000 1.018 61 V HN 0.548 nan 8.190 nan 0.000 0.432 62 Y N 4.900 125.249 120.300 0.081 0.000 2.496 62 Y HA 0.301 4.851 4.550 -0.000 0.000 0.334 62 Y C 0.516 176.421 175.900 0.009 0.000 1.080 62 Y CA -0.347 57.781 58.100 0.047 0.000 1.355 62 Y CB 0.388 38.871 38.460 0.039 0.000 1.193 62 Y HN 0.337 nan 8.280 nan 0.000 0.523 63 L N 3.877 125.132 121.223 0.053 0.000 2.439 63 L HA 0.436 4.776 4.340 -0.000 0.000 0.259 63 L C -0.000 176.722 176.870 -0.246 0.000 1.129 63 L CA -0.881 53.880 54.840 -0.131 0.000 0.803 63 L CB 0.871 42.792 42.059 -0.230 0.000 1.161 63 L HN 0.598 nan 8.230 nan 0.000 0.462 64 K N 0.973 121.103 120.400 -0.450 0.000 2.318 64 K HA 0.677 4.997 4.320 -0.000 0.000 0.249 64 K C -1.640 174.560 176.600 -0.667 0.000 0.942 64 K CA -0.577 55.495 56.287 -0.359 0.000 0.808 64 K CB 2.312 34.752 32.500 -0.100 0.000 1.189 64 K HN 0.305 nan 8.250 nan 0.000 0.428 65 Y N -1.065 119.304 120.300 0.114 0.000 2.597 65 Y HA 0.390 4.940 4.550 -0.000 0.000 0.340 65 Y C 0.700 176.668 175.900 0.114 0.000 1.097 65 Y CA -1.170 57.006 58.100 0.127 0.000 1.037 65 Y CB 1.532 40.106 38.460 0.189 0.000 1.305 65 Y HN 0.737 nan 8.280 nan 0.000 0.463 66 G N 0.899 109.866 108.800 0.278 0.000 2.486 66 G HA2 0.435 4.395 3.960 -0.000 0.000 0.272 66 G HA3 0.435 4.395 3.960 -0.000 0.000 0.272 66 G C -2.537 172.456 174.900 0.156 0.000 1.426 66 G CA -1.021 44.187 45.100 0.179 0.000 1.058 66 G HN 0.412 nan 8.290 nan 0.000 0.531 67 P HA 0.273 nan 4.420 nan 0.000 0.287 67 P C -0.510 176.817 177.300 0.045 0.000 1.270 67 P CA -0.807 62.335 63.100 0.070 0.000 0.844 67 P CB 1.330 33.063 31.700 0.054 0.000 1.068 68 R N 2.356 122.866 120.500 0.017 0.000 2.486 68 R HA -0.005 4.335 4.340 -0.000 0.000 0.303 68 R C 0.419 176.715 176.300 -0.007 0.000 0.958 68 R CA 0.354 56.443 56.100 -0.017 0.000 1.077 68 R CB 0.178 30.460 30.300 -0.028 0.000 0.921 68 R HN 0.451 nan 8.270 nan 0.000 0.406 69 R N 2.291 122.782 120.500 -0.014 0.000 2.580 69 R HA 0.146 4.486 4.340 -0.000 0.000 0.267 69 R C -0.001 176.293 176.300 -0.010 0.000 1.125 69 R CA -0.699 55.400 56.100 -0.002 0.000 1.188 69 R CB 0.511 30.813 30.300 0.003 0.000 1.155 69 R HN 0.576 nan 8.270 nan 0.000 0.586 70 Q N -0.062 119.736 119.800 -0.002 0.000 2.212 70 Q HA 0.300 4.639 4.340 -0.000 0.000 0.238 70 Q C 0.662 176.658 176.000 -0.007 0.000 0.955 70 Q CA 0.158 55.958 55.803 -0.004 0.000 0.906 70 Q CB 1.466 30.205 28.738 0.002 0.000 1.215 70 Q HN 0.835 nan 8.270 nan 0.000 0.478 71 G N 1.893 110.688 108.800 -0.008 0.000 2.564 71 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.273 71 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.273 71 G C -2.063 172.829 174.900 -0.013 0.000 1.242 71 G CA -0.355 44.740 45.100 -0.008 0.000 0.951 71 G HN 0.607 nan 8.290 nan 0.000 0.564 72 P HA 0.340 nan 4.420 nan 0.000 0.267 72 P C -0.158 177.131 177.300 -0.017 0.000 1.205 72 P CA 1.240 64.332 63.100 -0.013 0.000 0.765 72 P CB 0.907 32.602 31.700 -0.007 0.000 0.828 73 D N 4.290 124.673 120.400 -0.027 0.000 3.620 73 D HA -0.123 4.517 4.640 -0.000 0.000 0.237 73 D C -1.469 174.803 176.300 -0.046 0.000 1.111 73 D CA 0.083 54.060 54.000 -0.038 0.000 1.070 73 D CB -0.458 40.328 40.800 -0.022 0.000 0.891 73 D HN 0.313 nan 8.370 nan 0.000 0.412 74 P HA -0.042 nan 4.420 nan 0.000 0.245 74 P C 0.535 177.769 177.300 -0.109 0.000 1.206 74 P CA -0.114 62.946 63.100 -0.068 0.000 0.781 74 P CB 0.197 31.857 31.700 -0.067 0.000 0.994 75 R N 1.259 121.655 120.500 -0.173 0.000 2.466 75 R HA -0.057 4.283 4.340 -0.000 0.000 0.280 75 R C -1.854 174.336 176.300 -0.183 0.000 0.926 75 R CA -0.550 55.348 56.100 -0.336 0.000 1.127 75 R CB -0.667 29.409 30.300 -0.375 0.000 0.871 75 R HN 0.202 nan 8.270 nan 0.000 0.421 76 P HA -0.125 nan 4.420 nan 0.000 0.272 76 P C -0.615 176.810 177.300 0.208 0.000 1.243 76 P CA 0.127 63.260 63.100 0.054 0.000 0.803 76 P CB 0.475 32.245 31.700 0.115 0.000 0.974 77 E N 0.642 120.953 120.200 0.184 0.000 2.242 77 E HA 0.095 4.445 4.350 -0.000 0.000 0.275 77 E C -0.445 176.257 176.600 0.170 0.000 1.002 77 E CA -0.668 55.807 56.400 0.126 0.000 0.841 77 E CB 0.558 30.295 29.700 0.062 0.000 1.109 77 E HN 0.279 nan 8.360 nan 0.000 0.394 78 Q N 1.990 121.811 119.800 0.034 0.000 2.340 78 Q HA 0.094 4.434 4.340 -0.000 0.000 0.249 78 Q C 0.862 176.893 176.000 0.051 0.000 0.957 78 Q CA -0.080 55.756 55.803 0.055 0.000 0.882 78 Q CB 1.744 30.441 28.738 -0.069 0.000 1.235 78 Q HN 0.484 nan 8.270 nan 0.000 0.439 79 V N 1.208 121.208 119.914 0.143 0.000 2.878 79 V HA -0.010 4.110 4.120 -0.000 0.000 0.250 79 V C 1.171 177.524 176.094 0.431 0.000 1.075 79 V CA 0.931 63.402 62.300 0.286 0.000 1.096 79 V CB 0.041 31.986 31.823 0.203 0.000 0.724 79 V HN 0.591 nan 8.190 nan 0.000 0.467 80 I N 0.792 121.501 120.570 0.233 0.000 2.318 80 I HA 0.250 4.420 4.170 -0.000 0.000 0.285 80 I C 1.283 177.461 176.117 0.101 0.000 1.127 80 I CA -0.337 61.011 61.300 0.079 0.000 1.243 80 I CB 0.253 38.185 38.000 -0.113 0.000 1.498 80 I HN 0.263 nan 8.210 nan 0.000 0.535 81 H N 1.682 120.723 119.070 -0.049 0.000 2.269 81 H HA -0.099 4.457 4.556 -0.000 0.000 0.299 81 H C 1.130 176.297 175.328 -0.267 0.000 1.058 81 H CA 1.441 57.439 56.048 -0.084 0.000 1.246 81 H CB -0.501 29.281 29.762 0.034 0.000 1.376 81 H HN 0.492 nan 8.280 nan 0.000 0.503 82 H N -0.187 118.539 119.070 -0.573 0.000 2.408 82 H HA 0.451 5.007 4.556 -0.000 0.000 0.345 82 H C -0.104 174.830 175.328 -0.657 0.000 1.547 82 H CA -0.222 55.257 56.048 -0.947 0.000 1.447 82 H CB 0.450 28.821 29.762 -2.319 0.000 1.686 82 H HN 0.340 nan 8.280 nan 0.000 0.625 83 I N 1.326 121.188 120.570 -1.179 0.000 3.129 83 I HA -0.004 4.166 4.170 -0.000 0.000 0.284 83 I C -1.719 173.982 176.117 -0.693 0.000 1.529 83 I CA 0.027 60.880 61.300 -0.744 0.000 1.369 83 I CB -0.338 37.376 38.000 -0.478 0.000 1.874 83 I HN 0.699 nan 8.210 nan 0.000 0.404 84 R N 6.363 126.489 120.500 -0.624 0.000 2.837 84 R HA 0.642 4.982 4.340 -0.000 0.000 0.271 84 R C -1.005 175.178 176.300 -0.196 0.000 0.993 84 R CA -0.925 54.953 56.100 -0.370 0.000 0.931 84 R CB 2.278 32.383 30.300 -0.324 0.000 1.206 84 R HN 0.572 nan 8.270 nan 0.000 0.474 85 R N 2.645 123.067 120.500 -0.130 0.000 2.357 85 R HA 0.254 4.594 4.340 -0.000 0.000 0.296 85 R C 0.594 176.863 176.300 -0.052 0.000 1.052 85 R CA -0.418 55.632 56.100 -0.083 0.000 0.988 85 R CB 0.975 31.233 30.300 -0.069 0.000 1.025 85 R HN 0.496 nan 8.270 nan 0.000 0.469 86 I N 0.191 120.738 120.570 -0.038 0.000 3.098 86 I HA -0.007 4.163 4.170 -0.000 0.000 0.241 86 I C 1.296 177.383 176.117 -0.050 0.000 1.081 86 I CA 0.695 61.977 61.300 -0.029 0.000 1.487 86 I CB -1.130 36.861 38.000 -0.015 0.000 1.366 86 I HN 0.424 nan 8.210 nan 0.000 0.463 87 S N 2.129 117.791 115.700 -0.064 0.000 2.585 87 S HA 0.281 4.751 4.470 -0.000 0.000 0.273 87 S C -0.344 174.217 174.600 -0.065 0.000 1.339 87 S CA -0.105 58.033 58.200 -0.103 0.000 1.028 87 S CB 0.115 63.234 63.200 -0.136 0.000 0.906 87 S HN 0.327 nan 8.310 nan 0.000 0.528 88 K N 2.468 122.826 120.400 -0.070 0.000 2.572 88 K HA 0.366 4.686 4.320 -0.000 0.000 0.263 88 K C -3.271 173.304 176.600 -0.041 0.000 0.932 88 K CA -1.964 54.298 56.287 -0.042 0.000 0.838 88 K CB 1.023 33.501 32.500 -0.038 0.000 1.366 88 K HN 0.330 nan 8.250 nan 0.000 0.425 89 P HA -0.105 nan 4.420 nan 0.000 0.266 89 P C 0.474 177.762 177.300 -0.020 0.000 1.186 89 P CA 1.022 64.111 63.100 -0.018 0.000 0.767 89 P CB 0.145 31.838 31.700 -0.011 0.000 0.820 90 G N 2.238 111.029 108.800 -0.014 0.000 2.359 90 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.298 90 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.298 90 G C 0.214 175.101 174.900 -0.022 0.000 1.030 90 G CA 0.087 45.180 45.100 -0.013 0.000 1.149 90 G HN 0.762 nan 8.290 nan 0.000 0.512 91 R N -1.236 119.244 120.500 -0.033 0.000 1.995 91 R HA -0.070 4.270 4.340 -0.000 0.000 0.271 91 R C 0.590 176.829 176.300 -0.103 0.000 0.963 91 R CA -0.120 55.948 56.100 -0.053 0.000 0.663 91 R CB -1.036 29.239 30.300 -0.041 0.000 1.620 91 R HN 0.693 nan 8.270 nan 0.000 0.310 92 R N -0.069 120.340 120.500 -0.151 0.000 2.637 92 R HA 0.506 4.846 4.340 -0.000 0.000 0.269 92 R C 0.225 176.256 176.300 -0.448 0.000 1.089 92 R CA -0.479 55.417 56.100 -0.340 0.000 1.177 92 R CB 0.963 31.006 30.300 -0.428 0.000 1.091 92 R HN 0.011 nan 8.270 nan 0.000 0.540 93 V N 2.767 122.311 119.914 -0.615 0.000 2.501 93 V HA 0.235 4.355 4.120 -0.000 0.000 0.277 93 V C -1.273 174.571 176.094 -0.417 0.000 1.004 93 V CA -0.724 61.335 62.300 -0.402 0.000 0.862 93 V CB 0.522 32.236 31.823 -0.183 0.000 1.035 93 V HN 0.575 nan 8.190 nan 0.000 0.448 94 Y N 3.513 123.820 120.300 0.011 0.000 2.361 94 Y HA 0.773 5.323 4.550 -0.000 0.000 0.332 94 Y C 0.324 176.232 175.900 0.013 0.000 1.101 94 Y CA -1.119 56.987 58.100 0.011 0.000 1.137 94 Y CB 1.993 40.456 38.460 0.005 0.000 1.207 94 Y HN 0.475 nan 8.280 nan 0.000 0.463 95 V N -0.687 119.327 119.914 0.166 0.000 2.925 95 V HA 0.978 5.098 4.120 -0.000 0.000 0.311 95 V C -0.108 176.035 176.094 0.082 0.000 1.104 95 V CA -0.933 61.426 62.300 0.098 0.000 0.954 95 V CB 1.458 33.320 31.823 0.064 0.000 1.022 95 V HN 0.917 nan 8.190 nan 0.000 0.427 96 G N 0.588 109.422 108.800 0.058 0.000 2.476 96 G HA2 0.456 4.416 3.960 -0.000 0.000 0.286 96 G HA3 0.456 4.416 3.960 -0.000 0.000 0.286 96 G C 0.759 175.680 174.900 0.036 0.000 1.177 96 G CA 0.003 45.128 45.100 0.041 0.000 0.870 96 G HN 1.523 nan 8.290 nan 0.000 0.528 97 V N 1.124 121.055 119.914 0.029 0.000 2.363 97 V HA -0.228 3.892 4.120 -0.000 0.000 0.254 97 V C 2.659 178.767 176.094 0.022 0.000 1.074 97 V CA 2.890 65.205 62.300 0.026 0.000 1.069 97 V CB -0.453 31.383 31.823 0.020 0.000 0.659 97 V HN 0.875 nan 8.190 nan 0.000 0.455 98 K N -0.507 119.905 120.400 0.020 0.000 2.555 98 K HA -0.045 4.275 4.320 -0.000 0.000 0.193 98 K C 1.131 177.742 176.600 0.018 0.000 1.032 98 K CA 1.493 57.790 56.287 0.017 0.000 1.004 98 K CB -0.116 32.392 32.500 0.014 0.000 0.804 98 K HN 0.622 nan 8.250 nan 0.000 0.496 99 E N 1.080 121.294 120.200 0.024 0.000 2.676 99 E HA 0.194 4.544 4.350 -0.000 0.000 0.222 99 E C -0.481 176.136 176.600 0.029 0.000 0.968 99 E CA -0.287 56.128 56.400 0.026 0.000 1.090 99 E CB 0.560 30.278 29.700 0.030 0.000 1.066 99 E HN 0.269 nan 8.360 nan 0.000 0.496 100 I N 4.558 125.146 120.570 0.030 0.000 2.483 100 I HA 0.113 4.283 4.170 -0.000 0.000 0.291 100 I C -1.806 174.328 176.117 0.028 0.000 1.112 100 I CA -1.728 59.592 61.300 0.034 0.000 1.350 100 I CB -0.610 37.411 38.000 0.036 0.000 1.419 100 I HN -0.183 nan 8.210 nan 0.000 0.523 101 P HA -0.041 nan 4.420 nan 0.000 0.266 101 P C -0.662 176.649 177.300 0.018 0.000 1.193 101 P CA -0.159 62.955 63.100 0.023 0.000 0.770 101 P CB 0.459 32.178 31.700 0.031 0.000 0.836 102 R N 1.500 122.002 120.500 0.002 0.000 2.287 102 R HA 0.385 4.725 4.340 -0.000 0.000 0.327 102 R C -0.519 175.760 176.300 -0.035 0.000 1.109 102 R CA -0.895 55.198 56.100 -0.013 0.000 1.013 102 R CB -0.287 30.000 30.300 -0.023 0.000 1.126 102 R HN 0.097 nan 8.270 nan 0.000 0.503 103 V N 4.818 124.718 119.914 -0.023 0.000 2.475 103 V HA -0.041 4.079 4.120 -0.000 0.000 0.292 103 V C 1.128 177.094 176.094 -0.214 0.000 1.003 103 V CA 0.131 62.395 62.300 -0.061 0.000 1.120 103 V CB -0.213 31.632 31.823 0.037 0.000 0.937 103 V HN 0.899 nan 8.190 nan 0.000 0.476 104 R N 3.864 124.143 120.500 -0.369 0.000 3.322 104 R HA -0.190 4.150 4.340 -0.000 0.000 0.253 104 R C 0.782 176.903 176.300 -0.298 0.000 0.987 104 R CA 0.495 56.278 56.100 -0.528 0.000 0.666 104 R CB -1.115 28.634 30.300 -0.918 0.000 1.072 104 R HN 0.810 nan 8.270 nan 0.000 0.447 105 R N -1.045 119.340 120.500 -0.190 0.000 3.405 105 R HA -0.262 4.078 4.340 -0.000 0.000 0.258 105 R C 1.187 177.423 176.300 -0.105 0.000 1.030 105 R CA 2.129 58.154 56.100 -0.124 0.000 0.691 105 R CB -2.005 28.225 30.300 -0.117 0.000 1.093 105 R HN 0.965 nan 8.270 nan 0.000 0.448 106 G N -1.762 106.978 108.800 -0.100 0.000 2.205 106 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.261 106 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.261 106 G C 0.745 175.609 174.900 -0.060 0.000 0.980 106 G CA 0.277 45.339 45.100 -0.063 0.000 0.632 106 G HN 0.395 nan 8.290 nan 0.000 0.533 107 L N 0.632 121.791 121.223 -0.106 0.000 2.554 107 L HA 0.403 4.743 4.340 -0.000 0.000 0.226 107 L C 1.660 178.523 176.870 -0.011 0.000 1.137 107 L CA 0.727 55.523 54.840 -0.075 0.000 0.863 107 L CB -0.175 41.813 42.059 -0.117 0.000 0.985 107 L HN 0.440 nan 8.230 nan 0.000 0.451 108 G N -0.052 108.731 108.800 -0.029 0.000 2.714 108 G HA2 0.675 4.635 3.960 -0.000 0.000 0.292 108 G HA3 0.675 4.635 3.960 -0.000 0.000 0.292 108 G C -1.012 173.992 174.900 0.173 0.000 1.308 108 G CA -0.510 44.679 45.100 0.149 0.000 0.964 108 G HN 0.026 nan 8.290 nan 0.000 0.484 109 I N -3.448 117.290 120.570 0.280 0.000 3.264 109 I HA 0.928 5.098 4.170 -0.000 0.000 0.309 109 I C -0.206 176.013 176.117 0.169 0.000 1.099 109 I CA -1.581 59.842 61.300 0.205 0.000 0.989 109 I CB 2.611 40.758 38.000 0.245 0.000 1.250 109 I HN 0.729 nan 8.210 nan 0.000 0.478 110 A N 3.066 125.958 122.820 0.121 0.000 3.007 110 A HA 0.599 4.919 4.320 -0.000 0.000 0.314 110 A C -0.348 177.277 177.584 0.068 0.000 1.153 110 A CA -0.432 51.659 52.037 0.091 0.000 0.780 110 A CB -0.456 18.595 19.000 0.084 0.000 1.258 110 A HN 0.651 nan 8.150 nan 0.000 0.460 111 I N 1.669 122.272 120.570 0.055 0.000 3.055 111 I HA 0.130 4.300 4.170 -0.000 0.000 0.308 111 I C 0.229 176.375 176.117 0.049 0.000 1.224 111 I CA 0.931 62.255 61.300 0.040 0.000 1.443 111 I CB 0.333 38.331 38.000 -0.005 0.000 1.318 111 I HN 0.661 nan 8.210 nan 0.000 0.577 112 L N 2.607 123.871 121.223 0.069 0.000 2.847 112 L HA 0.392 4.732 4.340 -0.000 0.000 0.261 112 L C -0.539 176.404 176.870 0.121 0.000 0.926 112 L CA -0.687 54.210 54.840 0.095 0.000 1.010 112 L CB 1.498 43.604 42.059 0.080 0.000 1.538 112 L HN 0.512 nan 8.230 nan 0.000 0.465 113 S N 2.207 118.012 115.700 0.174 0.000 2.560 113 S HA 0.652 5.122 4.470 -0.000 0.000 0.284 113 S C 0.225 174.891 174.600 0.110 0.000 1.327 113 S CA 0.907 59.209 58.200 0.170 0.000 1.055 113 S CB 0.318 63.629 63.200 0.185 0.000 0.868 113 S HN 1.062 nan 8.310 nan 0.000 0.506 114 T N 0.315 114.917 114.554 0.081 0.000 2.841 114 T HA 0.442 4.792 4.350 -0.000 0.000 0.296 114 T C 1.100 175.819 174.700 0.032 0.000 1.166 114 T CA -0.155 61.978 62.100 0.054 0.000 1.007 114 T CB 0.877 69.774 68.868 0.050 0.000 1.253 114 T HN 0.644 nan 8.240 nan 0.000 0.511 115 S N 0.112 115.821 115.700 0.015 0.000 2.442 115 S HA -0.073 4.397 4.470 -0.000 0.000 0.236 115 S C 1.613 176.220 174.600 0.011 0.000 1.007 115 S CA 0.629 58.831 58.200 0.003 0.000 0.965 115 S CB -0.596 62.599 63.200 -0.008 0.000 0.773 115 S HN 0.712 nan 8.310 nan 0.000 0.504 116 K N 1.273 121.684 120.400 0.019 0.000 2.007 116 K HA 0.284 4.604 4.320 -0.000 0.000 0.206 116 K C 1.228 177.846 176.600 0.030 0.000 1.047 116 K CA 1.004 57.304 56.287 0.022 0.000 0.937 116 K CB -0.281 32.233 32.500 0.024 0.000 0.718 116 K HN 0.549 nan 8.250 nan 0.000 0.438 117 G N -0.740 108.086 108.800 0.042 0.000 2.341 117 G HA2 0.241 4.201 3.960 -0.000 0.000 0.299 117 G HA3 0.241 4.201 3.960 -0.000 0.000 0.299 117 G C -1.763 173.185 174.900 0.080 0.000 1.274 117 G CA -0.894 44.240 45.100 0.057 0.000 0.853 117 G HN -0.101 nan 8.290 nan 0.000 0.493 118 V N 1.400 121.373 119.914 0.100 0.000 2.432 118 V HA 0.695 4.815 4.120 -0.000 0.000 0.275 118 V C 0.329 176.469 176.094 0.077 0.000 1.043 118 V CA -0.089 62.283 62.300 0.120 0.000 0.925 118 V CB 0.179 32.092 31.823 0.150 0.000 0.985 118 V HN 0.897 nan 8.190 nan 0.000 0.466 119 L N 2.303 123.569 121.223 0.071 0.000 2.568 119 L HA 0.786 5.126 4.340 -0.000 0.000 0.257 119 L C -0.049 176.855 176.870 0.057 0.000 1.024 119 L CA -0.903 53.970 54.840 0.056 0.000 0.854 119 L CB 2.154 44.243 42.059 0.050 0.000 1.460 119 L HN 0.561 nan 8.230 nan 0.000 0.409 120 T N -2.392 112.194 114.554 0.055 0.000 2.856 120 T HA 0.087 4.437 4.350 -0.000 0.000 0.306 120 T C 1.001 175.734 174.700 0.055 0.000 1.062 120 T CA 0.382 62.519 62.100 0.062 0.000 1.083 120 T CB 0.678 69.587 68.868 0.067 0.000 0.984 120 T HN 0.870 nan 8.240 nan 0.000 0.542 121 D N 2.657 123.091 120.400 0.058 0.000 2.154 121 D HA -0.264 4.376 4.640 -0.000 0.000 0.190 121 D C 1.859 178.182 176.300 0.038 0.000 1.003 121 D CA 1.364 55.393 54.000 0.048 0.000 0.849 121 D CB -0.304 40.525 40.800 0.048 0.000 0.942 121 D HN 0.522 nan 8.370 nan 0.000 0.446 122 R N 1.153 121.674 120.500 0.036 0.000 2.171 122 R HA -0.151 4.189 4.340 -0.000 0.000 0.226 122 R C 2.469 178.784 176.300 0.026 0.000 1.113 122 R CA 1.549 57.665 56.100 0.026 0.000 0.887 122 R CB -1.294 29.019 30.300 0.022 0.000 0.830 122 R HN 0.465 nan 8.270 nan 0.000 0.432 123 E N 0.499 120.716 120.200 0.028 0.000 2.149 123 E HA -0.297 4.053 4.350 -0.000 0.000 0.215 123 E C 1.982 178.599 176.600 0.028 0.000 1.055 123 E CA 2.117 58.533 56.400 0.028 0.000 0.870 123 E CB -0.282 29.437 29.700 0.032 0.000 0.764 123 E HN 0.494 nan 8.360 nan 0.000 0.463 124 A N 0.948 123.788 122.820 0.034 0.000 1.858 124 A HA -0.233 4.087 4.320 -0.000 0.000 0.216 124 A C 2.096 179.697 177.584 0.028 0.000 1.190 124 A CA 1.785 53.842 52.037 0.034 0.000 0.617 124 A CB -0.577 18.448 19.000 0.041 0.000 0.827 124 A HN 0.121 nan 8.150 nan 0.000 0.443 125 R N -0.235 120.280 120.500 0.026 0.000 2.094 125 R HA -0.226 4.114 4.340 -0.000 0.000 0.239 125 R C 2.377 178.688 176.300 0.017 0.000 1.137 125 R CA 2.237 58.349 56.100 0.021 0.000 0.943 125 R CB -0.304 30.007 30.300 0.019 0.000 0.850 125 R HN 0.606 nan 8.270 nan 0.000 0.433 126 K N 0.394 120.804 120.400 0.017 0.000 2.020 126 K HA -0.165 4.155 4.320 -0.000 0.000 0.212 126 K C 1.674 178.282 176.600 0.014 0.000 1.050 126 K CA 1.745 58.041 56.287 0.014 0.000 0.929 126 K CB -0.154 32.355 32.500 0.014 0.000 0.714 126 K HN 0.252 nan 8.250 nan 0.000 0.443 127 L N 0.594 121.827 121.223 0.016 0.000 2.610 127 L HA 0.091 4.431 4.340 -0.000 0.000 0.232 127 L C 0.771 177.650 176.870 0.015 0.000 1.149 127 L CA 0.463 55.312 54.840 0.015 0.000 0.872 127 L CB -0.836 41.234 42.059 0.018 0.000 0.992 127 L HN 0.552 nan 8.230 nan 0.000 0.447 128 G N 2.045 110.854 108.800 0.016 0.000 2.370 128 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.293 128 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.293 128 G C -0.078 174.832 174.900 0.016 0.000 0.992 128 G CA 0.554 45.663 45.100 0.015 0.000 1.247 128 G HN 0.396 nan 8.290 nan 0.000 0.505 129 V N -1.250 118.677 119.914 0.021 0.000 3.049 129 V HA 1.054 5.174 4.120 -0.000 0.000 0.309 129 V C 0.493 176.605 176.094 0.031 0.000 1.148 129 V CA 0.143 62.456 62.300 0.022 0.000 0.990 129 V CB 1.967 33.803 31.823 0.023 0.000 1.039 129 V HN 1.448 nan 8.190 nan 0.000 0.430 130 G N 0.090 108.909 108.800 0.033 0.000 3.075 130 G HA2 1.015 4.975 3.960 -0.000 0.000 0.253 130 G HA3 1.015 4.975 3.960 -0.000 0.000 0.253 130 G C 0.006 174.942 174.900 0.059 0.000 1.353 130 G CA -0.396 44.733 45.100 0.048 0.000 1.051 130 G HN 2.097 nan 8.290 nan 0.000 0.553 131 G N -1.535 107.320 108.800 0.092 0.000 2.351 131 G HA2 0.330 4.290 3.960 -0.000 0.000 0.279 131 G HA3 0.330 4.290 3.960 -0.000 0.000 0.279 131 G C -1.256 173.780 174.900 0.226 0.000 1.297 131 G CA -0.374 44.804 45.100 0.130 0.000 0.886 131 G HN 0.698 nan 8.290 nan 0.000 0.493 132 E N 0.224 120.599 120.200 0.292 0.000 2.265 132 E HA 0.275 4.625 4.350 -0.000 0.000 0.272 132 E C 0.111 176.771 176.600 0.100 0.000 1.067 132 E CA -0.408 56.138 56.400 0.244 0.000 0.900 132 E CB 0.419 30.267 29.700 0.246 0.000 1.017 132 E HN 0.436 nan 8.360 nan 0.000 0.431 133 L N 6.411 127.653 121.223 0.032 0.000 2.565 133 L HA -0.013 4.327 4.340 -0.000 0.000 0.275 133 L C 0.915 177.799 176.870 0.023 0.000 1.137 133 L CA -0.350 54.509 54.840 0.030 0.000 0.915 133 L CB 0.300 42.365 42.059 0.010 0.000 1.232 133 L HN 0.813 nan 8.230 nan 0.000 0.473 134 I N 4.543 125.147 120.570 0.058 0.000 2.286 134 I HA -0.106 4.063 4.170 -0.000 0.000 0.245 134 I C 0.679 176.799 176.117 0.004 0.000 1.104 134 I CA 0.766 62.101 61.300 0.059 0.000 1.397 134 I CB -0.065 37.989 38.000 0.090 0.000 1.072 134 I HN 0.840 nan 8.210 nan 0.000 0.417 135 C N -0.993 118.304 119.300 -0.005 0.000 3.038 135 C HA 0.409 4.869 4.460 -0.000 0.000 0.371 135 C C -0.516 174.468 174.990 -0.011 0.000 1.115 135 C CA -1.400 57.598 59.018 -0.033 0.000 1.091 135 C CB -0.095 27.594 27.740 -0.085 0.000 1.426 135 C HN 0.516 nan 8.230 nan 0.000 0.542 136 E N 2.097 122.302 120.200 0.009 0.000 2.280 136 E HA 0.864 5.214 4.350 -0.000 0.000 0.264 136 E C -0.855 175.745 176.600 0.000 0.000 1.064 136 E CA -0.730 55.729 56.400 0.098 0.000 0.900 136 E CB 1.871 31.715 29.700 0.240 0.000 1.123 136 E HN 0.976 nan 8.360 nan 0.000 0.418 137 V N 1.390 121.368 119.914 0.106 0.000 3.098 137 V HA 0.499 4.619 4.120 -0.000 0.000 0.294 137 V C -1.224 174.936 176.094 0.109 0.000 1.351 137 V CA -0.695 61.511 62.300 -0.156 0.000 0.999 137 V CB 1.641 33.242 31.823 -0.370 0.000 1.104 137 V HN 0.946 nan 8.190 nan 0.000 0.438 138 W N 0.000 121.135 121.300 -0.275 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.255 57.345 -0.149 0.000 1.226 138 W CB 0.000 29.442 29.460 -0.030 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535