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 1ey7_1_A DATA FIRST_RESID 7 DATA SEQUENCE LHKEPATLIK AIDGDTVKLM YKGQPMTFRL LLVDTPETKH PKKGVEKYGP DATA SEQUENCE EASAFTKKMV ENAKKIEVEF DKGQRTDKYG RGLAYIYADG KMVNEALVRQ DATA SEQUENCE GLAKVAYVYK PNNTHEQHLR KAEAQAKKEK LNIWS 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 177.017 176.870 0.244 0.000 1.165 7 L CA 0.000 54.962 54.840 0.204 0.000 0.813 7 L CB 0.000 42.174 42.059 0.192 0.000 0.961 8 H N -1.077 118.054 119.070 0.101 0.000 2.895 8 H HA 0.699 5.244 4.556 -0.017 0.000 0.373 8 H C -1.625 173.746 175.328 0.073 0.000 1.174 8 H CA -1.109 54.979 56.048 0.065 0.000 1.144 8 H CB 2.043 31.844 29.762 0.065 0.000 1.793 8 H HN 0.420 nan 8.280 nan 0.000 0.551 9 K N 2.017 122.328 120.400 -0.148 0.000 2.205 9 K HA 0.252 4.561 4.320 -0.017 0.000 0.279 9 K C -0.739 175.722 176.600 -0.233 0.000 1.027 9 K CA -0.559 55.595 56.287 -0.222 0.000 0.932 9 K CB 1.386 33.741 32.500 -0.242 0.000 1.032 9 K HN 0.621 nan 8.250 nan 0.000 0.466 10 E N 3.040 123.135 120.200 -0.175 0.000 2.227 10 E HA 0.311 4.651 4.350 -0.017 0.000 0.268 10 E C -2.485 174.133 176.600 0.030 0.000 0.907 10 E CA -2.339 54.045 56.400 -0.027 0.000 0.786 10 E CB 1.525 31.301 29.700 0.127 0.000 1.191 10 E HN 0.328 nan 8.360 nan 0.000 0.411 11 P HA 0.294 nan 4.420 nan 0.000 0.277 11 P C -1.263 176.083 177.300 0.075 0.000 1.240 11 P CA -0.224 62.895 63.100 0.031 0.000 0.798 11 P CB 1.259 32.968 31.700 0.016 0.000 0.979 12 A N 1.327 124.176 122.820 0.047 0.000 2.583 12 A HA 0.794 5.104 4.320 -0.017 0.000 0.289 12 A C -1.082 176.521 177.584 0.031 0.000 1.151 12 A CA -0.444 51.635 52.037 0.069 0.000 0.695 12 A CB 1.041 20.067 19.000 0.044 0.000 1.290 12 A HN 0.421 nan 8.150 nan 0.000 0.419 13 T N 1.109 115.690 114.554 0.044 0.000 2.881 13 T HA 0.476 4.816 4.350 -0.017 0.000 0.290 13 T C -0.569 174.151 174.700 0.033 0.000 1.000 13 T CA -0.396 61.723 62.100 0.031 0.000 0.978 13 T CB 1.181 70.069 68.868 0.034 0.000 0.997 13 T HN 0.824 nan 8.240 nan 0.000 0.443 14 L N 3.969 125.202 121.223 0.018 0.000 2.540 14 L HA 0.243 4.573 4.340 -0.017 0.000 0.276 14 L C 0.471 177.361 176.870 0.033 0.000 1.212 14 L CA 0.648 55.500 54.840 0.019 0.000 0.893 14 L CB -0.251 41.812 42.059 0.007 0.000 1.138 14 L HN 0.776 nan 8.230 nan 0.000 0.491 15 I N 2.632 123.229 120.570 0.046 0.000 3.136 15 I HA 0.174 4.334 4.170 -0.017 0.000 0.262 15 I C 0.339 176.477 176.117 0.035 0.000 1.132 15 I CA -0.010 61.317 61.300 0.045 0.000 1.450 15 I CB 0.183 38.219 38.000 0.060 0.000 1.315 15 I HN 0.621 nan 8.210 nan 0.000 0.460 16 K N 1.109 121.532 120.400 0.038 0.000 2.570 16 K HA 0.557 4.866 4.320 -0.017 0.000 0.256 16 K C -1.510 175.108 176.600 0.030 0.000 0.939 16 K CA -0.572 55.732 56.287 0.029 0.000 0.833 16 K CB 1.979 34.496 32.500 0.028 0.000 1.318 16 K HN 0.034 nan 8.250 nan 0.000 0.433 17 A N 4.466 127.299 122.820 0.022 0.000 2.401 17 A HA 0.415 4.725 4.320 -0.017 0.000 0.259 17 A C 0.504 178.101 177.584 0.022 0.000 1.103 17 A CA -0.371 51.679 52.037 0.023 0.000 0.789 17 A CB -0.031 18.979 19.000 0.017 0.000 1.035 17 A HN 0.809 nan 8.150 nan 0.000 0.491 18 I N -0.095 120.489 120.570 0.023 0.000 4.032 18 I HA 0.198 4.358 4.170 -0.017 0.000 0.313 18 I C 0.202 176.326 176.117 0.012 0.000 1.272 18 I CA 0.458 61.767 61.300 0.016 0.000 1.307 18 I CB 0.470 38.477 38.000 0.012 0.000 1.155 18 I HN 0.672 nan 8.210 nan 0.000 0.431 19 D N -1.461 118.948 120.400 0.016 0.000 2.809 19 D HA 0.218 4.848 4.640 -0.017 0.000 0.336 19 D C 0.611 176.926 176.300 0.024 0.000 1.367 19 D CA 0.191 54.200 54.000 0.014 0.000 0.815 19 D CB 0.647 41.446 40.800 -0.001 0.000 1.381 19 D HN -0.076 nan 8.370 nan 0.000 0.471 20 G N -0.258 108.557 108.800 0.025 0.000 2.450 20 G HA2 -0.172 3.777 3.960 -0.017 0.000 0.220 20 G HA3 -0.172 3.777 3.960 -0.017 0.000 0.220 20 G C 0.727 175.645 174.900 0.030 0.000 1.130 20 G CA 1.631 46.753 45.100 0.036 0.000 0.760 20 G HN 0.561 nan 8.290 nan 0.000 0.557 21 D N -1.408 119.001 120.400 0.015 0.000 2.431 21 D HA 0.145 4.774 4.640 -0.017 0.000 0.213 21 D C 0.213 176.523 176.300 0.015 0.000 1.130 21 D CA -0.033 53.974 54.000 0.011 0.000 0.834 21 D CB 0.117 40.917 40.800 -0.001 0.000 0.985 21 D HN 0.031 nan 8.370 nan 0.000 0.504 22 T N 0.126 114.692 114.554 0.019 0.000 2.991 22 T HA 0.498 4.838 4.350 -0.017 0.000 0.303 22 T C -1.372 173.353 174.700 0.043 0.000 1.015 22 T CA -0.663 61.454 62.100 0.029 0.000 1.007 22 T CB 2.429 71.297 68.868 -0.001 0.000 1.034 22 T HN -0.059 nan 8.240 nan 0.000 0.446 23 V N 3.080 123.040 119.914 0.076 0.000 2.789 23 V HA 0.638 4.748 4.120 -0.017 0.000 0.311 23 V C -0.846 175.326 176.094 0.130 0.000 1.073 23 V CA -0.926 61.420 62.300 0.077 0.000 0.921 23 V CB 2.044 33.896 31.823 0.047 0.000 1.009 23 V HN 0.793 nan 8.190 nan 0.000 0.426 24 K N 5.798 126.261 120.400 0.104 0.000 2.227 24 K HA 0.692 5.002 4.320 -0.017 0.000 0.280 24 K C -1.430 175.258 176.600 0.146 0.000 1.041 24 K CA -0.446 55.921 56.287 0.133 0.000 0.905 24 K CB 0.904 33.453 32.500 0.083 0.000 1.068 24 K HN 0.654 nan 8.250 nan 0.000 0.470 25 L N 3.484 124.844 121.223 0.228 0.000 2.371 25 L HA 0.481 4.811 4.340 -0.017 0.000 0.262 25 L C -0.610 176.397 176.870 0.229 0.000 1.006 25 L CA -1.386 53.569 54.840 0.191 0.000 0.818 25 L CB 1.911 44.046 42.059 0.127 0.000 1.354 25 L HN 0.608 nan 8.230 nan 0.000 0.415 26 M N 2.603 122.305 119.600 0.171 0.000 2.105 26 M HA 0.304 4.774 4.480 -0.017 0.000 0.350 26 M C -1.478 174.972 176.300 0.249 0.000 1.308 26 M CA 0.033 55.439 55.300 0.176 0.000 1.108 26 M CB 0.198 32.860 32.600 0.103 0.000 1.622 26 M HN 0.359 nan 8.290 nan 0.000 0.468 27 Y N 4.990 125.384 120.300 0.156 0.000 2.346 27 Y HA 0.392 4.932 4.550 -0.017 0.000 0.332 27 Y C -0.360 175.628 175.900 0.146 0.000 0.985 27 Y CA -0.802 57.403 58.100 0.175 0.000 1.112 27 Y CB 1.118 39.777 38.460 0.331 0.000 1.170 27 Y HN 0.800 nan 8.280 nan 0.000 0.447 28 K N 4.883 125.045 120.400 -0.396 0.000 3.311 28 K HA -0.243 4.067 4.320 -0.017 0.000 0.270 28 K C 0.915 177.460 176.600 -0.090 0.000 0.927 28 K CA 1.022 57.127 56.287 -0.303 0.000 0.706 28 K CB -1.775 30.462 32.500 -0.438 0.000 1.418 28 K HN 1.402 nan 8.250 nan 0.000 0.459 29 G N -0.214 108.569 108.800 -0.029 0.000 2.175 29 G HA2 -0.368 3.582 3.960 -0.017 0.000 0.265 29 G HA3 -0.368 3.582 3.960 -0.017 0.000 0.265 29 G C -0.043 174.884 174.900 0.044 0.000 0.979 29 G CA 0.906 46.014 45.100 0.013 0.000 0.663 29 G HN 0.499 nan 8.290 nan 0.000 0.533 30 Q N 0.308 120.157 119.800 0.080 0.000 2.342 30 Q HA 0.441 4.771 4.340 -0.017 0.000 0.267 30 Q C -2.542 173.540 176.000 0.137 0.000 1.038 30 Q CA -2.095 53.767 55.803 0.098 0.000 0.832 30 Q CB 2.762 31.562 28.738 0.104 0.000 1.323 30 Q HN 0.177 nan 8.270 nan 0.000 0.448 31 P HA 0.112 nan 4.420 nan 0.000 0.271 31 P C -0.925 176.443 177.300 0.113 0.000 1.216 31 P CA 0.270 63.437 63.100 0.112 0.000 0.771 31 P CB 0.607 32.351 31.700 0.074 0.000 0.864 32 M N 1.684 121.368 119.600 0.141 0.000 2.371 32 M HA 0.244 4.714 4.480 -0.017 0.000 0.287 32 M C -0.815 175.503 176.300 0.031 0.000 1.149 32 M CA -0.307 55.022 55.300 0.048 0.000 0.929 32 M CB 2.467 35.084 32.600 0.028 0.000 1.683 32 M HN 0.115 nan 8.290 nan 0.000 0.470 33 T N 3.702 118.214 114.554 -0.069 0.000 2.817 33 T HA 0.504 4.844 4.350 -0.017 0.000 0.293 33 T C -1.008 173.582 174.700 -0.184 0.000 0.964 33 T CA 0.129 62.209 62.100 -0.033 0.000 1.085 33 T CB 0.127 68.979 68.868 -0.027 0.000 0.921 33 T HN 0.285 nan 8.240 nan 0.000 0.502 34 F N 2.176 122.115 119.950 -0.019 0.000 2.458 34 F HA 0.585 5.101 4.527 -0.018 0.000 0.336 34 F C 0.479 176.253 175.800 -0.042 0.000 1.114 34 F CA -1.181 56.792 58.000 -0.045 0.000 0.987 34 F CB 1.535 40.479 39.000 -0.094 0.000 1.130 34 F HN 0.282 nan 8.300 nan 0.000 0.458 35 R N 3.589 124.150 120.500 0.101 0.000 2.312 35 R HA 0.481 4.810 4.340 -0.017 0.000 0.311 35 R C -1.401 174.931 176.300 0.055 0.000 1.004 35 R CA -0.402 55.732 56.100 0.057 0.000 0.902 35 R CB 0.504 30.820 30.300 0.026 0.000 1.073 35 R HN 0.685 nan 8.270 nan 0.000 0.457 36 L N 6.121 127.361 121.223 0.028 0.000 2.361 36 L HA 0.199 4.528 4.340 -0.017 0.000 0.278 36 L C 0.375 177.231 176.870 -0.023 0.000 1.113 36 L CA -0.313 54.526 54.840 -0.003 0.000 0.849 36 L CB 0.349 42.412 42.059 0.006 0.000 1.155 36 L HN 0.585 nan 8.230 nan 0.000 0.452 37 L N 5.298 126.458 121.223 -0.106 0.000 2.525 37 L HA -0.040 4.289 4.340 -0.017 0.000 0.278 37 L C 1.121 177.990 176.870 -0.003 0.000 1.218 37 L CA 0.233 54.988 54.840 -0.140 0.000 0.878 37 L CB 0.390 42.136 42.059 -0.521 0.000 1.127 37 L HN 0.679 nan 8.230 nan 0.000 0.492 38 L N 2.106 123.350 121.223 0.035 0.000 4.937 38 L HA -0.192 4.138 4.340 -0.017 0.000 0.422 38 L C -0.278 176.627 176.870 0.058 0.000 1.059 38 L CA 0.347 55.229 54.840 0.069 0.000 1.111 38 L CB -1.829 40.323 42.059 0.154 0.000 2.033 38 L HN 0.549 nan 8.230 nan 0.000 0.708 39 V N -4.061 115.880 119.914 0.045 0.000 2.735 39 V HA 0.795 4.905 4.120 -0.017 0.000 0.310 39 V C -0.442 175.665 176.094 0.022 0.000 1.061 39 V CA -0.733 61.586 62.300 0.033 0.000 0.913 39 V CB 2.588 34.427 31.823 0.025 0.000 1.005 39 V HN 0.066 nan 8.190 nan 0.000 0.428 40 D N 3.275 123.684 120.400 0.016 0.000 2.344 40 D HA 0.576 5.206 4.640 -0.017 0.000 0.239 40 D C 0.213 176.502 176.300 -0.018 0.000 1.064 40 D CA 0.111 54.115 54.000 0.006 0.000 0.829 40 D CB 2.023 42.832 40.800 0.016 0.000 1.129 40 D HN 1.013 nan 8.370 nan 0.000 0.506 41 T N -1.013 113.529 114.554 -0.020 0.000 2.925 41 T HA 0.671 5.010 4.350 -0.017 0.000 0.285 41 T C -2.692 171.995 174.700 -0.022 0.000 1.021 41 T CA -2.273 59.807 62.100 -0.034 0.000 1.042 41 T CB 1.809 70.664 68.868 -0.023 0.000 1.037 41 T HN -0.069 nan 8.240 nan 0.000 0.481 42 P HA 0.330 nan 4.420 nan 0.000 0.269 42 P C -0.515 176.790 177.300 0.009 0.000 1.209 42 P CA -0.233 62.868 63.100 0.001 0.000 0.776 42 P CB 0.424 32.142 31.700 0.030 0.000 0.876 43 E N -0.255 119.952 120.200 0.013 0.000 2.281 43 E HA 0.334 4.674 4.350 -0.017 0.000 0.262 43 E C 0.563 177.172 176.600 0.015 0.000 0.933 43 E CA -0.608 55.800 56.400 0.013 0.000 0.809 43 E CB 1.073 30.780 29.700 0.013 0.000 1.242 43 E HN 0.417 nan 8.360 nan 0.000 0.418 44 T N -1.776 112.786 114.554 0.013 0.000 3.044 44 T HA 0.194 4.534 4.350 -0.017 0.000 0.250 44 T C 0.615 175.325 174.700 0.016 0.000 1.081 44 T CA 0.116 62.223 62.100 0.012 0.000 1.040 44 T CB 0.212 69.086 68.868 0.010 0.000 0.962 44 T HN 0.020 nan 8.240 nan 0.000 0.506 45 K N 0.099 120.512 120.400 0.021 0.000 2.646 45 K HA 0.536 4.846 4.320 -0.017 0.000 0.270 45 K C -0.352 176.309 176.600 0.102 0.000 1.026 45 K CA -0.682 55.627 56.287 0.037 0.000 1.043 45 K CB -0.021 32.481 32.500 0.005 0.000 1.383 45 K HN 0.267 nan 8.250 nan 0.000 0.513 46 H N -1.229 117.819 119.070 -0.037 0.000 4.217 46 H HA -0.115 4.430 4.556 -0.018 0.000 0.252 46 H C -2.325 172.989 175.328 -0.024 0.000 0.576 46 H CA 0.678 56.705 56.048 -0.036 0.000 0.700 46 H CB -0.218 29.522 29.762 -0.038 0.000 1.103 46 H HN 0.493 nan 8.280 nan 0.000 0.295 47 P HA 0.056 nan 4.420 nan 0.000 0.268 47 P C 0.440 177.643 177.300 -0.163 0.000 1.248 47 P CA 0.559 63.576 63.100 -0.139 0.000 0.851 47 P CB 0.375 31.994 31.700 -0.135 0.000 1.238 48 K N 0.681 120.921 120.400 -0.266 0.000 2.525 48 K HA 0.050 4.359 4.320 -0.017 0.000 0.192 48 K C 0.892 177.450 176.600 -0.071 0.000 1.029 48 K CA 0.685 56.874 56.287 -0.163 0.000 1.029 48 K CB 0.130 32.518 32.500 -0.187 0.000 0.814 48 K HN 0.218 nan 8.250 nan 0.000 0.503 49 K N -1.121 119.251 120.400 -0.047 0.000 2.937 49 K HA 0.151 4.461 4.320 -0.017 0.000 0.194 49 K C 1.023 177.616 176.600 -0.011 0.000 1.589 49 K CA 0.401 56.680 56.287 -0.013 0.000 1.303 49 K CB 0.883 33.392 32.500 0.015 0.000 1.864 49 K HN 0.145 nan 8.250 nan 0.000 0.608 50 G N 1.224 110.022 108.800 -0.003 0.000 2.950 50 G HA2 -0.295 3.654 3.960 -0.017 0.000 0.299 50 G HA3 -0.295 3.654 3.960 -0.017 0.000 0.299 50 G C -0.509 174.397 174.900 0.010 0.000 1.310 50 G CA 0.117 45.218 45.100 0.002 0.000 0.994 50 G HN 0.082 nan 8.290 nan 0.000 0.575 51 V N 3.024 122.937 119.914 -0.002 0.000 2.378 51 V HA 0.559 4.669 4.120 -0.017 0.000 0.288 51 V C 0.229 176.315 176.094 -0.013 0.000 1.016 51 V CA -0.196 62.102 62.300 -0.004 0.000 0.840 51 V CB 1.138 32.955 31.823 -0.010 0.000 0.994 51 V HN 0.708 nan 8.190 nan 0.000 0.431 52 E N 3.124 123.319 120.200 -0.009 0.000 2.446 52 E HA 0.468 4.808 4.350 -0.017 0.000 0.251 52 E C -0.579 175.997 176.600 -0.039 0.000 1.087 52 E CA -1.173 55.216 56.400 -0.018 0.000 0.937 52 E CB 1.307 31.005 29.700 -0.003 0.000 1.254 52 E HN 0.473 nan 8.360 nan 0.000 0.479 53 K N 0.583 120.949 120.400 -0.057 0.000 2.378 53 K HA 0.003 4.313 4.320 -0.017 0.000 0.288 53 K C -1.191 175.367 176.600 -0.069 0.000 1.057 53 K CA 0.203 56.399 56.287 -0.151 0.000 0.971 53 K CB -0.172 32.226 32.500 -0.170 0.000 0.975 53 K HN 0.627 nan 8.250 nan 0.000 0.475 54 Y N 1.018 121.283 120.300 -0.059 0.000 4.928 54 Y HA -0.255 4.291 4.550 -0.007 0.000 0.272 54 Y C 1.354 177.221 175.900 -0.055 0.000 0.889 54 Y CA 1.027 59.087 58.100 -0.067 0.000 1.783 54 Y CB -1.929 36.467 38.460 -0.106 0.000 1.218 54 Y HN 0.826 nan 8.280 nan 0.000 0.500 55 G N 0.185 109.021 108.800 0.059 0.000 2.453 55 G HA2 -0.181 3.769 3.960 -0.017 0.000 0.215 55 G HA3 -0.181 3.769 3.960 -0.017 0.000 0.215 55 G C -0.488 174.433 174.900 0.036 0.000 1.201 55 G CA 1.630 46.752 45.100 0.036 0.000 0.784 55 G HN 0.378 nan 8.290 nan 0.000 0.545 56 P HA -0.055 nan 4.420 nan 0.000 0.216 56 P C 1.476 178.807 177.300 0.052 0.000 1.153 56 P CA 1.448 64.563 63.100 0.025 0.000 0.858 56 P CB 0.020 31.723 31.700 0.005 0.000 0.789 57 E N -0.413 119.829 120.200 0.070 0.000 2.077 57 E HA -0.131 4.209 4.350 -0.017 0.000 0.193 57 E C 2.168 178.837 176.600 0.115 0.000 0.989 57 E CA 1.590 58.055 56.400 0.107 0.000 0.800 57 E CB -1.087 28.708 29.700 0.158 0.000 0.746 57 E HN 0.138 nan 8.360 nan 0.000 0.452 58 A N 0.150 123.019 122.820 0.081 0.000 1.930 58 A HA -0.169 4.140 4.320 -0.017 0.000 0.217 58 A C 2.291 179.936 177.584 0.102 0.000 1.175 58 A CA 1.694 53.762 52.037 0.052 0.000 0.627 58 A CB -0.699 18.302 19.000 0.002 0.000 0.815 58 A HN 0.232 nan 8.150 nan 0.000 0.443 59 S N -0.426 115.321 115.700 0.078 0.000 2.368 59 S HA -0.042 4.418 4.470 -0.017 0.000 0.225 59 S C 2.207 176.859 174.600 0.087 0.000 1.030 59 S CA 1.517 59.759 58.200 0.071 0.000 0.999 59 S CB -0.444 62.783 63.200 0.045 0.000 0.844 59 S HN 0.787 nan 8.310 nan 0.000 0.459 60 A N 0.345 123.222 122.820 0.095 0.000 1.902 60 A HA -0.022 4.287 4.320 -0.017 0.000 0.217 60 A C 1.967 179.615 177.584 0.106 0.000 1.181 60 A CA 1.549 53.636 52.037 0.083 0.000 0.623 60 A CB -1.037 18.009 19.000 0.078 0.000 0.818 60 A HN 0.655 nan 8.150 nan 0.000 0.443 61 F N 1.140 121.094 119.950 0.005 0.000 2.102 61 F HA -0.178 4.340 4.527 -0.015 0.000 0.298 61 F C 2.581 178.378 175.800 -0.005 0.000 1.105 61 F CA 2.351 60.351 58.000 0.001 0.000 1.239 61 F CB -0.465 38.534 39.000 -0.000 0.000 0.991 61 F HN 0.212 nan 8.300 nan 0.000 0.474 62 T N 0.366 115.068 114.554 0.246 0.000 2.708 62 T HA -0.263 4.077 4.350 -0.017 0.000 0.266 62 T C 1.935 176.645 174.700 0.015 0.000 1.037 62 T CA 1.806 63.982 62.100 0.126 0.000 1.146 62 T CB -0.360 68.575 68.868 0.112 0.000 0.865 62 T HN 0.249 nan 8.240 nan 0.000 0.435 63 K N 0.921 121.333 120.400 0.020 0.000 2.009 63 K HA -0.176 4.133 4.320 -0.017 0.000 0.210 63 K C 2.200 178.775 176.600 -0.042 0.000 1.049 63 K CA 1.539 57.823 56.287 -0.005 0.000 0.929 63 K CB -0.043 32.462 32.500 0.008 0.000 0.714 63 K HN 0.068 nan 8.250 nan 0.000 0.440 64 K N 0.349 120.705 120.400 -0.073 0.000 2.097 64 K HA -0.082 4.228 4.320 -0.017 0.000 0.206 64 K C 2.042 178.554 176.600 -0.147 0.000 1.049 64 K CA 1.718 57.940 56.287 -0.108 0.000 0.933 64 K CB -0.113 32.304 32.500 -0.138 0.000 0.717 64 K HN 0.251 nan 8.250 nan 0.000 0.442 65 M N 0.263 119.736 119.600 -0.211 0.000 2.132 65 M HA -0.131 4.339 4.480 -0.017 0.000 0.263 65 M C 1.733 177.969 176.300 -0.107 0.000 1.065 65 M CA 1.459 56.633 55.300 -0.208 0.000 1.122 65 M CB 0.158 32.588 32.600 -0.284 0.000 1.365 65 M HN 0.078 nan 8.290 nan 0.000 0.411 66 V N -2.653 117.218 119.914 -0.072 0.000 2.649 66 V HA -0.056 4.053 4.120 -0.017 0.000 0.248 66 V C 1.599 177.671 176.094 -0.037 0.000 1.054 66 V CA 1.436 63.709 62.300 -0.045 0.000 1.073 66 V CB -1.155 30.649 31.823 -0.031 0.000 0.699 66 V HN 0.467 nan 8.190 nan 0.000 0.463 67 E N 1.363 121.540 120.200 -0.039 0.000 2.204 67 E HA -0.142 4.198 4.350 -0.017 0.000 0.194 67 E C 1.453 178.034 176.600 -0.031 0.000 0.989 67 E CA 1.604 57.987 56.400 -0.028 0.000 0.824 67 E CB -0.272 29.413 29.700 -0.025 0.000 0.756 67 E HN 0.754 nan 8.360 nan 0.000 0.477 68 N N 0.103 118.776 118.700 -0.045 0.000 2.270 68 N HA 0.117 4.847 4.740 -0.017 0.000 0.198 68 N C -0.347 175.140 175.510 -0.037 0.000 1.117 68 N CA -0.265 52.760 53.050 -0.042 0.000 0.845 68 N CB 0.747 39.200 38.487 -0.056 0.000 0.980 68 N HN 0.016 nan 8.380 nan 0.000 0.486 69 A N 0.703 123.502 122.820 -0.034 0.000 2.322 69 A HA 0.224 4.534 4.320 -0.017 0.000 0.269 69 A C 0.997 178.571 177.584 -0.016 0.000 1.094 69 A CA -0.336 51.686 52.037 -0.025 0.000 0.807 69 A CB 0.718 19.704 19.000 -0.023 0.000 1.047 69 A HN 0.140 nan 8.150 nan 0.000 0.487 70 K N 0.298 120.691 120.400 -0.012 0.000 2.137 70 K HA 0.018 4.327 4.320 -0.017 0.000 0.202 70 K C -0.081 176.516 176.600 -0.006 0.000 1.052 70 K CA 1.065 57.347 56.287 -0.008 0.000 0.961 70 K CB 0.007 32.503 32.500 -0.007 0.000 0.741 70 K HN 0.558 nan 8.250 nan 0.000 0.452 71 K N 0.927 121.324 120.400 -0.004 0.000 2.471 71 K HA 0.404 4.714 4.320 -0.017 0.000 0.252 71 K C -1.147 175.454 176.600 0.002 0.000 0.938 71 K CA -0.283 56.003 56.287 -0.002 0.000 0.796 71 K CB 2.183 34.681 32.500 -0.003 0.000 1.161 71 K HN -0.100 nan 8.250 nan 0.000 0.425 72 I N 2.471 123.039 120.570 -0.003 0.000 2.412 72 I HA 0.280 4.439 4.170 -0.017 0.000 0.296 72 I C -0.346 175.765 176.117 -0.010 0.000 0.987 72 I CA -0.424 60.872 61.300 -0.006 0.000 1.180 72 I CB 1.715 39.698 38.000 -0.028 0.000 1.340 72 I HN 0.506 nan 8.210 nan 0.000 0.455 73 E N 4.440 124.646 120.200 0.011 0.000 2.312 73 E HA 0.598 4.938 4.350 -0.017 0.000 0.267 73 E C -1.420 175.163 176.600 -0.029 0.000 0.894 73 E CA -0.852 55.540 56.400 -0.014 0.000 0.773 73 E CB 3.306 32.982 29.700 -0.040 0.000 1.241 73 E HN 0.334 nan 8.360 nan 0.000 0.432 74 V N 0.564 120.398 119.914 -0.134 0.000 2.715 74 V HA 0.528 4.638 4.120 -0.017 0.000 0.310 74 V C -1.161 174.814 176.094 -0.199 0.000 1.054 74 V CA -0.348 61.777 62.300 -0.291 0.000 0.928 74 V CB 1.772 33.154 31.823 -0.736 0.000 1.007 74 V HN 0.816 nan 8.190 nan 0.000 0.437 75 E N 4.763 124.895 120.200 -0.115 0.000 2.279 75 E HA 0.406 4.746 4.350 -0.017 0.000 0.252 75 E C -1.508 175.108 176.600 0.026 0.000 0.894 75 E CA -0.612 55.820 56.400 0.053 0.000 0.785 75 E CB 1.066 30.983 29.700 0.362 0.000 1.237 75 E HN 0.674 nan 8.360 nan 0.000 0.418 76 F N 2.241 122.268 119.950 0.128 0.000 2.410 76 F HA 0.141 4.658 4.527 -0.017 0.000 0.334 76 F C 1.378 177.274 175.800 0.161 0.000 1.134 76 F CA 0.038 58.102 58.000 0.106 0.000 1.227 76 F CB 0.624 39.681 39.000 0.095 0.000 1.194 76 F HN 0.497 nan 8.300 nan 0.000 0.571 77 D N 0.787 121.369 120.400 0.303 0.000 2.469 77 D HA 0.164 4.794 4.640 -0.017 0.000 0.278 77 D C 0.731 177.149 176.300 0.197 0.000 1.231 77 D CA -0.175 53.978 54.000 0.255 0.000 1.075 77 D CB 0.847 41.758 40.800 0.184 0.000 1.121 77 D HN 0.421 nan 8.370 nan 0.000 0.571 78 K N -0.658 119.825 120.400 0.139 0.000 2.400 78 K HA 0.201 4.511 4.320 -0.017 0.000 0.194 78 K C 1.034 177.680 176.600 0.077 0.000 1.033 78 K CA -0.017 56.331 56.287 0.101 0.000 1.021 78 K CB 0.469 33.014 32.500 0.075 0.000 0.808 78 K HN 0.282 nan 8.250 nan 0.000 0.505 79 G N 1.128 109.977 108.800 0.080 0.000 2.695 79 G HA2 0.045 3.995 3.960 -0.017 0.000 0.213 79 G HA3 0.045 3.995 3.960 -0.017 0.000 0.213 79 G C -0.606 174.319 174.900 0.041 0.000 1.406 79 G CA -0.578 44.558 45.100 0.059 0.000 1.049 79 G HN 0.057 nan 8.290 nan 0.000 0.573 80 Q N -0.074 119.744 119.800 0.030 0.000 2.361 80 Q HA 0.165 4.495 4.340 -0.017 0.000 0.276 80 Q C 0.039 176.052 176.000 0.021 0.000 1.022 80 Q CA 0.225 56.031 55.803 0.006 0.000 0.898 80 Q CB 1.240 29.976 28.738 -0.004 0.000 1.246 80 Q HN 0.607 nan 8.270 nan 0.000 0.410 81 R N 0.420 120.903 120.500 -0.027 0.000 2.362 81 R HA 0.125 4.454 4.340 -0.017 0.000 0.227 81 R C 0.191 176.517 176.300 0.043 0.000 0.905 81 R CA 0.514 56.617 56.100 0.005 0.000 1.067 81 R CB 0.575 30.661 30.300 -0.357 0.000 1.078 81 R HN 0.852 nan 8.270 nan 0.000 0.516 82 T N -1.433 113.117 114.554 -0.006 0.000 2.903 82 T HA 0.318 4.657 4.350 -0.017 0.000 0.299 82 T C -0.711 173.983 174.700 -0.009 0.000 1.093 82 T CA -1.162 60.928 62.100 -0.017 0.000 1.002 82 T CB 2.380 71.217 68.868 -0.051 0.000 1.127 82 T HN 0.009 nan 8.240 nan 0.000 0.488 83 D N 0.635 121.037 120.400 0.004 0.000 2.511 83 D HA 0.243 4.872 4.640 -0.017 0.000 0.276 83 D C 1.195 177.475 176.300 -0.033 0.000 1.220 83 D CA -0.987 53.020 54.000 0.010 0.000 1.077 83 D CB 0.698 41.544 40.800 0.077 0.000 1.126 83 D HN 0.764 nan 8.370 nan 0.000 0.583 84 K N -1.323 119.017 120.400 -0.100 0.000 2.504 84 K HA -0.090 4.220 4.320 -0.017 0.000 0.195 84 K C 0.551 176.953 176.600 -0.329 0.000 1.036 84 K CA 0.897 57.036 56.287 -0.247 0.000 0.984 84 K CB -0.474 31.811 32.500 -0.359 0.000 0.788 84 K HN 0.374 nan 8.250 nan 0.000 0.488 85 Y N 0.416 120.692 120.300 -0.040 0.000 2.524 85 Y HA 0.274 4.814 4.550 -0.016 0.000 0.266 85 Y C 1.367 177.238 175.900 -0.047 0.000 1.180 85 Y CA 0.038 58.114 58.100 -0.040 0.000 1.244 85 Y CB 1.032 39.467 38.460 -0.042 0.000 1.125 85 Y HN 0.333 nan 8.280 nan 0.000 0.524 86 G N 0.711 109.534 108.800 0.038 0.000 2.176 86 G HA2 -0.286 3.664 3.960 -0.017 0.000 0.253 86 G HA3 -0.286 3.664 3.960 -0.017 0.000 0.253 86 G C 0.320 175.197 174.900 -0.038 0.000 0.979 86 G CA -0.426 44.671 45.100 -0.004 0.000 0.641 86 G HN 0.321 nan 8.290 nan 0.000 0.530 87 R N 0.727 121.215 120.500 -0.020 0.000 2.390 87 R HA 0.480 4.810 4.340 -0.017 0.000 0.291 87 R C 1.129 177.327 176.300 -0.170 0.000 1.070 87 R CA 0.083 56.121 56.100 -0.104 0.000 1.014 87 R CB 0.791 31.068 30.300 -0.038 0.000 1.007 87 R HN 0.291 nan 8.270 nan 0.000 0.466 88 G N 2.774 111.315 108.800 -0.432 0.000 2.432 88 G HA2 0.182 4.132 3.960 -0.017 0.000 0.239 88 G HA3 0.182 4.132 3.960 -0.017 0.000 0.239 88 G C -0.265 174.605 174.900 -0.050 0.000 1.291 88 G CA -0.503 44.359 45.100 -0.397 0.000 0.863 88 G HN 0.391 nan 8.290 nan 0.000 0.560 89 L N 1.934 123.251 121.223 0.158 0.000 2.294 89 L HA 0.662 4.992 4.340 -0.017 0.000 0.283 89 L C 0.410 177.311 176.870 0.052 0.000 1.015 89 L CA -0.320 54.583 54.840 0.105 0.000 0.831 89 L CB 1.182 43.289 42.059 0.081 0.000 1.217 89 L HN 0.738 nan 8.230 nan 0.000 0.420 90 A N 2.576 125.347 122.820 -0.082 0.000 2.599 90 A HA 0.723 5.032 4.320 -0.017 0.000 0.290 90 A C -1.954 175.419 177.584 -0.352 0.000 1.101 90 A CA -0.538 51.325 52.037 -0.289 0.000 0.674 90 A CB 0.987 19.732 19.000 -0.425 0.000 1.277 90 A HN 0.393 nan 8.150 nan 0.000 0.419 91 Y N 0.160 120.430 120.300 -0.050 0.000 2.313 91 Y HA 0.594 5.133 4.550 -0.018 0.000 0.332 91 Y C 0.348 176.141 175.900 -0.178 0.000 1.071 91 Y CA -0.300 57.756 58.100 -0.073 0.000 1.169 91 Y CB 1.223 39.730 38.460 0.078 0.000 1.192 91 Y HN 0.600 nan 8.280 nan 0.000 0.487 92 I N 4.062 124.539 120.570 -0.155 0.000 2.474 92 I HA 0.429 4.588 4.170 -0.017 0.000 0.294 92 I C -1.679 174.277 176.117 -0.268 0.000 1.005 92 I CA -0.999 60.200 61.300 -0.169 0.000 1.113 92 I CB 1.110 39.006 38.000 -0.174 0.000 1.289 92 I HN 0.541 nan 8.210 nan 0.000 0.436 93 Y N 5.995 126.255 120.300 -0.066 0.000 2.341 93 Y HA 0.627 5.168 4.550 -0.016 0.000 0.338 93 Y C 0.259 176.128 175.900 -0.052 0.000 0.965 93 Y CA -0.770 57.302 58.100 -0.047 0.000 1.108 93 Y CB 1.992 40.422 38.460 -0.049 0.000 1.180 93 Y HN 0.592 nan 8.280 nan 0.000 0.458 94 A N 2.728 125.589 122.820 0.068 0.000 2.256 94 A HA 0.446 4.755 4.320 -0.017 0.000 0.317 94 A C -0.252 177.356 177.584 0.040 0.000 1.318 94 A CA -0.700 51.355 52.037 0.029 0.000 0.894 94 A CB -0.002 18.989 19.000 -0.016 0.000 1.165 94 A HN 0.908 nan 8.150 nan 0.000 0.525 95 D N 2.087 122.506 120.400 0.032 0.000 2.692 95 D HA -0.225 4.404 4.640 -0.017 0.000 0.233 95 D C 1.205 177.530 176.300 0.041 0.000 1.172 95 D CA 2.516 56.530 54.000 0.023 0.000 0.636 95 D CB -1.208 39.596 40.800 0.006 0.000 1.028 95 D HN 1.802 nan 8.370 nan 0.000 0.419 96 G N -0.821 108.026 108.800 0.079 0.000 2.217 96 G HA2 -0.321 3.629 3.960 -0.017 0.000 0.246 96 G HA3 -0.321 3.629 3.960 -0.017 0.000 0.246 96 G C 0.158 175.172 174.900 0.190 0.000 0.990 96 G CA 0.440 45.594 45.100 0.090 0.000 0.627 96 G HN 0.488 nan 8.290 nan 0.000 0.522 97 K N 0.750 121.245 120.400 0.157 0.000 2.185 97 K HA 0.617 4.926 4.320 -0.017 0.000 0.269 97 K C -0.006 176.611 176.600 0.029 0.000 0.987 97 K CA -0.904 55.448 56.287 0.108 0.000 0.865 97 K CB 2.075 34.605 32.500 0.050 0.000 1.090 97 K HN 0.228 nan 8.250 nan 0.000 0.450 98 M N 4.262 123.798 119.600 -0.106 0.000 2.184 98 M HA -0.020 4.450 4.480 -0.017 0.000 0.351 98 M C 0.700 176.883 176.300 -0.195 0.000 1.395 98 M CA -0.127 54.891 55.300 -0.470 0.000 1.117 98 M CB 0.903 33.151 32.600 -0.586 0.000 1.708 98 M HN 0.521 nan 8.290 nan 0.000 0.468 99 V N 4.758 124.567 119.914 -0.175 0.000 2.407 99 V HA -0.306 3.804 4.120 -0.017 0.000 0.248 99 V C 1.623 177.718 176.094 0.000 0.000 1.055 99 V CA 2.199 64.482 62.300 -0.029 0.000 1.049 99 V CB -1.122 30.687 31.823 -0.023 0.000 0.662 99 V HN 0.834 nan 8.190 nan 0.000 0.455 100 N N 0.319 118.994 118.700 -0.042 0.000 2.166 100 N HA -0.178 4.551 4.740 -0.017 0.000 0.186 100 N C 1.836 177.350 175.510 0.008 0.000 1.019 100 N CA 1.442 54.500 53.050 0.013 0.000 0.856 100 N CB -0.345 38.188 38.487 0.076 0.000 0.993 100 N HN 0.641 nan 8.380 nan 0.000 0.426 101 E N 0.568 120.759 120.200 -0.016 0.000 2.072 101 E HA -0.052 4.288 4.350 -0.017 0.000 0.190 101 E C 1.828 178.419 176.600 -0.015 0.000 0.982 101 E CA 0.813 57.201 56.400 -0.020 0.000 0.803 101 E CB -0.067 29.629 29.700 -0.007 0.000 0.755 101 E HN 0.330 nan 8.360 nan 0.000 0.453 102 A N 1.342 124.182 122.820 0.034 0.000 1.917 102 A HA -0.203 4.107 4.320 -0.017 0.000 0.219 102 A C 2.220 179.787 177.584 -0.028 0.000 1.182 102 A CA 1.384 53.484 52.037 0.104 0.000 0.633 102 A CB -0.780 18.390 19.000 0.284 0.000 0.819 102 A HN 0.312 nan 8.150 nan 0.000 0.448 103 L N -0.745 120.441 121.223 -0.062 0.000 2.046 103 L HA -0.159 4.171 4.340 -0.017 0.000 0.208 103 L C 2.507 179.251 176.870 -0.209 0.000 1.077 103 L CA 1.084 55.768 54.840 -0.260 0.000 0.747 103 L CB -0.417 41.565 42.059 -0.127 0.000 0.896 103 L HN 0.264 nan 8.230 nan 0.000 0.432 104 V N -0.477 119.379 119.914 -0.096 0.000 2.379 104 V HA -0.215 3.894 4.120 -0.017 0.000 0.245 104 V C 2.595 178.663 176.094 -0.043 0.000 1.044 104 V CA 1.528 63.801 62.300 -0.045 0.000 1.036 104 V CB -0.540 31.274 31.823 -0.015 0.000 0.664 104 V HN 0.388 nan 8.190 nan 0.000 0.453 105 R N 0.587 121.045 120.500 -0.070 0.000 2.120 105 R HA -0.109 4.220 4.340 -0.017 0.000 0.234 105 R C 1.987 178.248 176.300 -0.065 0.000 1.123 105 R CA 1.380 57.444 56.100 -0.060 0.000 0.975 105 R CB -0.373 29.897 30.300 -0.050 0.000 0.866 105 R HN 0.417 nan 8.270 nan 0.000 0.446 106 Q N -0.528 119.186 119.800 -0.143 0.000 2.365 106 Q HA 0.195 4.524 4.340 -0.017 0.000 0.203 106 Q C 0.550 176.449 176.000 -0.168 0.000 0.929 106 Q CA 0.749 56.442 55.803 -0.184 0.000 0.948 106 Q CB 0.591 29.083 28.738 -0.410 0.000 1.043 106 Q HN 0.586 nan 8.270 nan 0.000 0.505 107 G N 1.208 109.957 108.800 -0.085 0.000 2.179 107 G HA2 -0.261 3.688 3.960 -0.017 0.000 0.257 107 G HA3 -0.261 3.688 3.960 -0.017 0.000 0.257 107 G C 0.499 175.193 174.900 -0.344 0.000 1.010 107 G CA 0.387 45.431 45.100 -0.094 0.000 0.736 107 G HN 0.427 nan 8.290 nan 0.000 0.513 108 L N -0.617 120.416 121.223 -0.317 0.000 2.728 108 L HA 0.653 4.983 4.340 -0.017 0.000 0.238 108 L C 1.062 177.791 176.870 -0.235 0.000 1.143 108 L CA 0.580 55.221 54.840 -0.331 0.000 0.937 108 L CB 0.205 42.039 42.059 -0.375 0.000 1.225 108 L HN 0.622 nan 8.230 nan 0.000 0.507 109 A N -0.338 122.367 122.820 -0.193 0.000 2.601 109 A HA 0.648 4.958 4.320 -0.017 0.000 0.291 109 A C -1.297 176.255 177.584 -0.054 0.000 1.075 109 A CA -0.648 51.320 52.037 -0.114 0.000 0.671 109 A CB 1.686 20.644 19.000 -0.069 0.000 1.277 109 A HN -0.020 nan 8.150 nan 0.000 0.417 110 K N 0.228 120.619 120.400 -0.015 0.000 2.267 110 K HA 0.633 4.942 4.320 -0.017 0.000 0.246 110 K C -0.896 175.746 176.600 0.070 0.000 0.954 110 K CA -0.791 55.548 56.287 0.087 0.000 0.824 110 K CB 2.209 34.757 32.500 0.080 0.000 1.167 110 K HN 0.455 nan 8.250 nan 0.000 0.431 111 V N 2.884 122.848 119.914 0.085 0.000 2.521 111 V HA 0.070 4.180 4.120 -0.017 0.000 0.286 111 V C 0.605 176.720 176.094 0.035 0.000 1.034 111 V CA -0.091 62.237 62.300 0.047 0.000 1.045 111 V CB 0.660 32.501 31.823 0.030 0.000 0.974 111 V HN 0.907 nan 8.190 nan 0.000 0.480 112 A N 4.964 127.798 122.820 0.025 0.000 2.292 112 A HA 0.383 4.693 4.320 -0.017 0.000 0.265 112 A C -0.282 177.296 177.584 -0.010 0.000 1.133 112 A CA -0.278 51.775 52.037 0.026 0.000 0.807 112 A CB 0.024 19.042 19.000 0.030 0.000 1.102 112 A HN 0.780 nan 8.150 nan 0.000 0.502 113 Y N -0.068 120.146 120.300 -0.144 0.000 2.511 113 Y HA 0.344 4.883 4.550 -0.018 0.000 0.332 113 Y C 0.111 175.718 175.900 -0.489 0.000 1.177 113 Y CA 0.556 58.495 58.100 -0.269 0.000 1.422 113 Y CB 0.477 38.776 38.460 -0.268 0.000 1.271 113 Y HN 0.340 nan 8.280 nan 0.000 0.550 114 V N 7.542 127.039 119.914 -0.696 0.000 2.481 114 V HA 0.154 4.264 4.120 -0.017 0.000 0.286 114 V C -0.952 174.880 176.094 -0.436 0.000 1.042 114 V CA -0.620 61.406 62.300 -0.456 0.000 0.928 114 V CB 0.776 32.434 31.823 -0.276 0.000 0.986 114 V HN 0.637 nan 8.190 nan 0.000 0.462 115 Y N 3.720 124.058 120.300 0.063 0.000 2.402 115 Y HA 0.397 4.937 4.550 -0.017 0.000 0.332 115 Y C 0.723 176.654 175.900 0.052 0.000 0.960 115 Y CA -0.874 57.278 58.100 0.087 0.000 1.228 115 Y CB 1.145 39.671 38.460 0.109 0.000 1.120 115 Y HN 0.461 nan 8.280 nan 0.000 0.491 116 K N 4.713 125.219 120.400 0.178 0.000 2.382 116 K HA 0.095 4.404 4.320 -0.017 0.000 0.275 116 K C -1.829 174.838 176.600 0.112 0.000 1.009 116 K CA -1.160 55.193 56.287 0.110 0.000 0.970 116 K CB 0.780 33.324 32.500 0.073 0.000 0.934 116 K HN 0.433 nan 8.250 nan 0.000 0.479 117 P HA 0.133 nan 4.420 nan 0.000 0.266 117 P C -0.731 176.620 177.300 0.085 0.000 1.561 117 P CA -0.159 62.985 63.100 0.073 0.000 1.089 117 P CB 0.240 31.975 31.700 0.058 0.000 1.534 118 N N 2.679 121.443 118.700 0.107 0.000 3.298 118 N HA 0.055 4.785 4.740 -0.017 0.000 0.292 118 N C 0.256 175.838 175.510 0.121 0.000 1.271 118 N CA 0.093 53.211 53.050 0.112 0.000 1.184 118 N CB -0.373 38.179 38.487 0.107 0.000 1.452 118 N HN 0.281 nan 8.380 nan 0.000 0.534 119 N N -1.778 116.989 118.700 0.112 0.000 2.381 119 N HA 0.034 4.763 4.740 -0.017 0.000 0.257 119 N C 0.491 176.043 175.510 0.070 0.000 1.409 119 N CA -0.297 52.816 53.050 0.104 0.000 0.836 119 N CB -0.352 38.165 38.487 0.049 0.000 1.384 119 N HN -0.173 nan 8.380 nan 0.000 0.490 120 T N -0.177 114.396 114.554 0.033 0.000 2.720 120 T HA -0.132 4.207 4.350 -0.017 0.000 0.268 120 T C 0.525 175.097 174.700 -0.213 0.000 1.037 120 T CA 1.410 63.422 62.100 -0.146 0.000 1.144 120 T CB -0.285 68.410 68.868 -0.289 0.000 0.864 120 T HN 0.428 nan 8.240 nan 0.000 0.444 121 H N 0.472 119.527 119.070 -0.024 0.000 2.507 121 H HA 0.319 4.865 4.556 -0.017 0.000 0.294 121 H C 1.789 177.145 175.328 0.046 0.000 1.064 121 H CA -0.186 55.815 56.048 -0.078 0.000 1.138 121 H CB -0.076 29.486 29.762 -0.333 0.000 1.515 121 H HN 0.560 nan 8.280 nan 0.000 0.547 122 E N 1.043 121.326 120.200 0.139 0.000 2.038 122 E HA -0.258 4.082 4.350 -0.017 0.000 0.195 122 E C 1.843 178.488 176.600 0.075 0.000 1.000 122 E CA 1.157 57.614 56.400 0.096 0.000 0.803 122 E CB 0.436 30.162 29.700 0.043 0.000 0.750 122 E HN 0.146 nan 8.360 nan 0.000 0.448 123 Q N 0.229 120.073 119.800 0.073 0.000 2.014 123 Q HA -0.253 4.077 4.340 -0.017 0.000 0.207 123 Q C 1.982 178.028 176.000 0.076 0.000 0.993 123 Q CA 2.401 58.239 55.803 0.058 0.000 0.850 123 Q CB -0.852 27.923 28.738 0.060 0.000 0.916 123 Q HN 0.471 nan 8.270 nan 0.000 0.417 124 H N -0.562 118.519 119.070 0.019 0.000 2.357 124 H HA -0.118 4.428 4.556 -0.016 0.000 0.296 124 H C 1.757 177.077 175.328 -0.012 0.000 1.108 124 H CA 2.144 58.190 56.048 -0.004 0.000 1.273 124 H CB -0.254 29.494 29.762 -0.024 0.000 1.367 124 H HN 0.275 nan 8.280 nan 0.000 0.498 125 L N -0.639 120.587 121.223 0.005 0.000 2.109 125 L HA -0.067 4.262 4.340 -0.017 0.000 0.207 125 L C 2.709 179.539 176.870 -0.066 0.000 1.086 125 L CA 1.023 55.832 54.840 -0.051 0.000 0.760 125 L CB -0.304 41.783 42.059 0.046 0.000 0.910 125 L HN 0.227 nan 8.230 nan 0.000 0.437 126 R N 0.301 120.778 120.500 -0.038 0.000 2.115 126 R HA -0.157 4.172 4.340 -0.017 0.000 0.230 126 R C 2.256 178.506 176.300 -0.084 0.000 1.111 126 R CA 1.189 57.259 56.100 -0.051 0.000 0.976 126 R CB -0.062 30.216 30.300 -0.037 0.000 0.870 126 R HN 0.241 nan 8.270 nan 0.000 0.445 127 K N 0.078 120.420 120.400 -0.097 0.000 2.097 127 K HA -0.067 4.243 4.320 -0.017 0.000 0.205 127 K C 1.976 178.491 176.600 -0.142 0.000 1.050 127 K CA 1.342 57.561 56.287 -0.113 0.000 0.938 127 K CB -0.039 32.399 32.500 -0.102 0.000 0.718 127 K HN 0.140 nan 8.250 nan 0.000 0.442 128 A N 0.959 123.672 122.820 -0.179 0.000 1.930 128 A HA -0.194 4.116 4.320 -0.017 0.000 0.217 128 A C 2.045 179.564 177.584 -0.107 0.000 1.175 128 A CA 1.459 53.402 52.037 -0.157 0.000 0.627 128 A CB -0.323 18.567 19.000 -0.182 0.000 0.815 128 A HN 0.361 nan 8.150 nan 0.000 0.443 129 E N -0.127 120.017 120.200 -0.093 0.000 2.106 129 E HA -0.077 4.263 4.350 -0.017 0.000 0.192 129 E C 2.130 178.602 176.600 -0.214 0.000 0.984 129 E CA 0.811 57.166 56.400 -0.075 0.000 0.806 129 E CB -0.189 29.497 29.700 -0.024 0.000 0.750 129 E HN 0.544 nan 8.360 nan 0.000 0.458 130 A N 0.835 123.534 122.820 -0.201 0.000 1.877 130 A HA -0.245 4.065 4.320 -0.017 0.000 0.216 130 A C 2.127 179.580 177.584 -0.218 0.000 1.186 130 A CA 1.703 53.599 52.037 -0.235 0.000 0.620 130 A CB -0.629 18.272 19.000 -0.165 0.000 0.822 130 A HN 0.242 nan 8.150 nan 0.000 0.443 131 Q N -0.112 119.595 119.800 -0.155 0.000 2.061 131 Q HA -0.097 4.233 4.340 -0.017 0.000 0.204 131 Q C 2.088 178.016 176.000 -0.121 0.000 0.984 131 Q CA 2.373 58.104 55.803 -0.120 0.000 0.846 131 Q CB -0.675 28.008 28.738 -0.091 0.000 0.902 131 Q HN 0.574 nan 8.270 nan 0.000 0.421 132 A N 0.116 122.869 122.820 -0.112 0.000 1.972 132 A HA -0.200 4.109 4.320 -0.017 0.000 0.219 132 A C 1.938 179.437 177.584 -0.141 0.000 1.169 132 A CA 1.640 53.651 52.037 -0.043 0.000 0.635 132 A CB -0.393 18.660 19.000 0.087 0.000 0.810 132 A HN 0.372 nan 8.150 nan 0.000 0.446 133 K N -0.440 119.676 120.400 -0.473 0.000 2.025 133 K HA -0.109 4.201 4.320 -0.017 0.000 0.207 133 K C 2.034 178.466 176.600 -0.280 0.000 1.049 133 K CA 1.556 57.428 56.287 -0.692 0.000 0.933 133 K CB -0.150 31.758 32.500 -0.988 0.000 0.714 133 K HN 0.236 nan 8.250 nan 0.000 0.438 134 K N 1.359 121.627 120.400 -0.219 0.000 2.103 134 K HA -0.147 4.163 4.320 -0.017 0.000 0.207 134 K C 1.474 178.030 176.600 -0.073 0.000 1.048 134 K CA 1.435 57.646 56.287 -0.126 0.000 0.930 134 K CB 0.053 32.487 32.500 -0.110 0.000 0.716 134 K HN 0.218 nan 8.250 nan 0.000 0.444 135 E N 0.073 120.237 120.200 -0.059 0.000 2.489 135 E HA 0.022 4.361 4.350 -0.017 0.000 0.193 135 E C -0.375 176.231 176.600 0.011 0.000 1.057 135 E CA -0.044 56.344 56.400 -0.020 0.000 0.866 135 E CB 0.213 29.904 29.700 -0.015 0.000 0.916 135 E HN 0.061 nan 8.360 nan 0.000 0.500 136 K N 0.804 121.221 120.400 0.028 0.000 3.148 136 K HA -0.189 4.121 4.320 -0.017 0.000 0.267 136 K C -0.838 175.824 176.600 0.103 0.000 0.996 136 K CA 0.205 56.548 56.287 0.093 0.000 0.737 136 K CB -1.430 31.107 32.500 0.061 0.000 1.308 136 K HN 0.173 nan 8.250 nan 0.000 0.470 137 L N 0.890 122.181 121.223 0.112 0.000 2.326 137 L HA 0.205 4.534 4.340 -0.017 0.000 0.278 137 L C 1.391 178.219 176.870 -0.069 0.000 1.092 137 L CA -0.626 54.234 54.840 0.034 0.000 0.810 137 L CB 0.750 42.819 42.059 0.017 0.000 1.153 137 L HN 0.397 nan 8.230 nan 0.000 0.439 138 N N 1.784 120.387 118.700 -0.163 0.000 1.414 138 N HA -0.375 4.354 4.740 -0.017 0.000 0.142 138 N C 1.238 176.285 175.510 -0.772 0.000 0.587 138 N CA 2.190 54.926 53.050 -0.523 0.000 1.068 138 N CB -0.698 37.421 38.487 -0.614 0.000 1.317 138 N HN 0.635 nan 8.380 nan 0.000 0.463 139 I N 0.030 119.934 120.570 -1.110 0.000 2.290 139 I HA -0.247 3.913 4.170 -0.017 0.000 0.253 139 I C 1.400 177.093 176.117 -0.708 0.000 1.112 139 I CA 1.856 62.577 61.300 -0.964 0.000 1.377 139 I CB -0.283 37.055 38.000 -1.103 0.000 1.060 139 I HN 0.433 nan 8.210 nan 0.000 0.428 140 W N 0.289 121.482 121.300 -0.178 0.000 3.330 140 W HA 0.149 4.801 4.660 -0.013 0.000 0.348 140 W C 1.374 177.858 176.519 -0.058 0.000 1.205 140 W CA -0.419 56.871 57.345 -0.093 0.000 1.841 140 W CB -0.069 29.337 29.460 -0.090 0.000 1.084 140 W HN 0.006 nan 8.180 nan 0.000 0.665 141 S N 0.000 115.749 115.700 0.082 0.000 2.498 141 S HA 0.000 4.460 4.470 -0.017 0.000 0.327 141 S CA 0.000 58.254 58.200 0.090 0.000 1.107 141 S CB 0.000 63.242 63.200 0.070 0.000 0.593 141 S HN 0.000 nan 8.310 nan 0.000 0.517