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 2np3_1_B DATA FIRST_RESID 22 DATA SEQUENCE GGRRPGETRT REAILTAARV CFAERGFDAT SLRRIAETAG VDQSLVHHFY DATA SEQUENCE GTKENLFLQA LELPGKIEEA ITAAAQGGLD GIGERVVRAH LSVWDDVSSR DATA SEQUENCE PALXTXVRSA XXXXXXXXXL RETATGILAR ALGGVITGED AXLRTSXVAT DATA SEQUENCE QLVGLAXXRY VAHLEPLASA DTDTVARHYG RAVQAIVTD 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 22 G HA2 0.000 nan 3.960 nan 0.000 0.244 22 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 22 G C 0.000 174.878 174.900 -0.036 0.000 0.946 22 G CA 0.000 45.066 45.100 -0.057 0.000 0.502 23 G N -0.942 107.842 108.800 -0.026 0.000 2.441 23 G HA2 0.372 4.332 3.960 -0.000 0.000 0.225 23 G HA3 0.372 4.332 3.960 -0.000 0.000 0.225 23 G C 0.475 175.379 174.900 0.007 0.000 1.200 23 G CA 0.591 45.688 45.100 -0.004 0.000 0.947 23 G HN 0.495 nan 8.290 nan 0.000 0.484 24 R N 0.069 120.580 120.500 0.018 0.000 2.224 24 R HA -0.170 4.170 4.340 -0.000 0.000 0.251 24 R C 1.126 177.442 176.300 0.028 0.000 1.123 24 R CA 1.800 57.914 56.100 0.023 0.000 0.944 24 R CB -0.372 29.945 30.300 0.028 0.000 0.910 24 R HN 0.376 nan 8.270 nan 0.000 0.440 25 R N 0.902 121.430 120.500 0.045 0.000 2.582 25 R HA 0.155 4.495 4.340 -0.000 0.000 0.271 25 R C -2.271 174.050 176.300 0.034 0.000 1.078 25 R CA -1.739 54.391 56.100 0.050 0.000 1.127 25 R CB 0.152 30.503 30.300 0.084 0.000 1.038 25 R HN 0.032 nan 8.270 nan 0.000 0.500 26 P HA 0.007 nan 4.420 nan 0.000 0.268 26 P C 0.534 177.848 177.300 0.022 0.000 1.205 26 P CA 0.595 63.706 63.100 0.019 0.000 0.771 26 P CB 0.746 32.456 31.700 0.017 0.000 0.858 27 G N 2.006 110.811 108.800 0.008 0.000 2.257 27 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.267 27 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.267 27 G C 1.172 176.059 174.900 -0.022 0.000 0.984 27 G CA 0.674 45.775 45.100 0.002 0.000 0.626 27 G HN 0.586 nan 8.290 nan 0.000 0.540 28 E N -0.013 120.175 120.200 -0.021 0.000 2.072 28 E HA -0.081 4.269 4.350 -0.000 0.000 0.191 28 E C 2.515 179.016 176.600 -0.164 0.000 0.985 28 E CA 1.690 58.039 56.400 -0.085 0.000 0.801 28 E CB -0.213 29.488 29.700 0.001 0.000 0.750 28 E HN 0.481 nan 8.360 nan 0.000 0.452 29 T N 1.121 115.620 114.554 -0.091 0.000 2.684 29 T HA -0.219 4.131 4.350 -0.000 0.000 0.267 29 T C 1.894 176.543 174.700 -0.086 0.000 1.036 29 T CA 1.846 63.897 62.100 -0.082 0.000 1.148 29 T CB -0.323 68.517 68.868 -0.045 0.000 0.863 29 T HN 0.341 nan 8.240 nan 0.000 0.436 30 R N 0.838 121.296 120.500 -0.070 0.000 2.148 30 R HA -0.001 4.339 4.340 -0.000 0.000 0.223 30 R C 2.049 178.305 176.300 -0.074 0.000 1.088 30 R CA 1.434 57.499 56.100 -0.058 0.000 0.985 30 R CB -0.772 29.506 30.300 -0.036 0.000 0.880 30 R HN 0.190 nan 8.270 nan 0.000 0.451 31 T N 0.957 115.441 114.554 -0.116 0.000 2.737 31 T HA -0.022 4.328 4.350 -0.000 0.000 0.265 31 T C 1.781 176.367 174.700 -0.189 0.000 1.038 31 T CA 1.412 63.424 62.100 -0.146 0.000 1.144 31 T CB -0.124 68.619 68.868 -0.209 0.000 0.866 31 T HN 0.342 nan 8.240 nan 0.000 0.434 32 R N 1.031 121.362 120.500 -0.282 0.000 2.070 32 R HA -0.082 4.258 4.340 -0.000 0.000 0.233 32 R C 2.593 178.880 176.300 -0.021 0.000 1.137 32 R CA 1.537 57.550 56.100 -0.145 0.000 0.945 32 R CB -0.273 29.930 30.300 -0.163 0.000 0.845 32 R HN 0.550 nan 8.270 nan 0.000 0.430 33 E N 0.590 120.761 120.200 -0.048 0.000 2.070 33 E HA -0.245 4.105 4.350 -0.000 0.000 0.197 33 E C 2.101 178.682 176.600 -0.032 0.000 1.004 33 E CA 1.397 57.777 56.400 -0.032 0.000 0.805 33 E CB -0.231 29.448 29.700 -0.036 0.000 0.744 33 E HN 0.386 nan 8.360 nan 0.000 0.451 34 A N 1.172 123.971 122.820 -0.036 0.000 1.908 34 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 34 A C 2.205 179.771 177.584 -0.030 0.000 1.181 34 A CA 1.343 53.362 52.037 -0.030 0.000 0.627 34 A CB -0.654 18.331 19.000 -0.024 0.000 0.818 34 A HN 0.164 nan 8.150 nan 0.000 0.445 35 I N -0.464 120.095 120.570 -0.018 0.000 2.252 35 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 35 I C 2.332 178.391 176.117 -0.097 0.000 1.102 35 I CA 0.969 62.254 61.300 -0.026 0.000 1.385 35 I CB -0.285 37.761 38.000 0.075 0.000 1.064 35 I HN 0.292 nan 8.210 nan 0.000 0.414 36 L N -0.158 121.012 121.223 -0.089 0.000 2.056 36 L HA -0.178 4.162 4.340 -0.000 0.000 0.207 36 L C 2.637 179.468 176.870 -0.065 0.000 1.078 36 L CA 1.424 56.203 54.840 -0.102 0.000 0.749 36 L CB -0.994 41.025 42.059 -0.067 0.000 0.901 36 L HN 0.241 nan 8.230 nan 0.000 0.433 37 T N 0.155 114.679 114.554 -0.051 0.000 2.652 37 T HA -0.218 4.132 4.350 -0.000 0.000 0.267 37 T C 2.005 176.679 174.700 -0.044 0.000 1.039 37 T CA 1.570 63.645 62.100 -0.041 0.000 1.153 37 T CB -0.271 68.576 68.868 -0.035 0.000 0.863 37 T HN 0.455 nan 8.240 nan 0.000 0.428 38 A N 1.233 124.019 122.820 -0.057 0.000 1.933 38 A HA 0.173 4.493 4.320 -0.000 0.000 0.218 38 A C 2.607 180.127 177.584 -0.108 0.000 1.175 38 A CA 1.826 53.819 52.037 -0.074 0.000 0.628 38 A CB -1.004 17.950 19.000 -0.076 0.000 0.814 38 A HN 0.516 nan 8.150 nan 0.000 0.444 39 A N -0.172 122.582 122.820 -0.111 0.000 1.898 39 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 39 A C 2.216 179.832 177.584 0.054 0.000 1.181 39 A CA 1.448 53.406 52.037 -0.131 0.000 0.620 39 A CB -0.461 18.525 19.000 -0.023 0.000 0.819 39 A HN 0.538 nan 8.150 nan 0.000 0.442 40 R N -0.563 119.978 120.500 0.069 0.000 2.094 40 R HA -0.144 4.196 4.340 -0.000 0.000 0.239 40 R C 2.071 178.406 176.300 0.059 0.000 1.137 40 R CA 1.762 57.907 56.100 0.075 0.000 0.943 40 R CB -0.762 29.541 30.300 0.005 0.000 0.850 40 R HN 0.396 nan 8.270 nan 0.000 0.433 41 V N 0.359 120.276 119.914 0.005 0.000 2.255 41 V HA -0.359 3.761 4.120 -0.000 0.000 0.247 41 V C 2.524 178.614 176.094 -0.006 0.000 1.051 41 V CA 1.891 64.189 62.300 -0.004 0.000 1.018 41 V CB -0.546 31.262 31.823 -0.025 0.000 0.641 41 V HN 0.499 nan 8.190 nan 0.000 0.445 42 C N -0.700 118.559 119.300 -0.070 0.000 2.453 42 C HA -0.098 4.362 4.460 -0.000 0.000 0.277 42 C C 2.553 177.510 174.990 -0.055 0.000 1.262 42 C CA 0.655 59.594 59.018 -0.131 0.000 1.718 42 C CB -1.235 26.326 27.740 -0.300 0.000 2.031 42 C HN 0.531 nan 8.230 nan 0.000 0.480 43 F N 1.807 121.788 119.950 0.052 0.000 2.171 43 F HA -0.068 4.459 4.527 -0.000 0.000 0.300 43 F C 2.531 178.400 175.800 0.115 0.000 1.090 43 F CA 1.329 59.404 58.000 0.126 0.000 1.293 43 F CB -1.143 38.007 39.000 0.249 0.000 1.013 43 F HN 0.174 nan 8.300 nan 0.000 0.486 44 A N -0.427 122.544 122.820 0.252 0.000 1.969 44 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 44 A C 2.133 179.786 177.584 0.116 0.000 1.169 44 A CA 1.592 53.724 52.037 0.158 0.000 0.635 44 A CB -0.673 18.385 19.000 0.097 0.000 0.810 44 A HN 0.427 nan 8.150 nan 0.000 0.445 45 E N -1.063 119.190 120.200 0.089 0.000 2.107 45 E HA -0.081 4.269 4.350 -0.000 0.000 0.191 45 E C 1.714 178.353 176.600 0.065 0.000 0.982 45 E CA 0.931 57.365 56.400 0.056 0.000 0.809 45 E CB 0.026 29.739 29.700 0.023 0.000 0.756 45 E HN 0.518 nan 8.360 nan 0.000 0.459 46 R N -1.329 119.225 120.500 0.089 0.000 2.582 46 R HA 0.213 4.553 4.340 -0.000 0.000 0.285 46 R C 0.322 176.697 176.300 0.125 0.000 0.940 46 R CA 0.414 56.562 56.100 0.080 0.000 1.072 46 R CB 1.836 32.159 30.300 0.037 0.000 1.527 46 R HN 0.141 nan 8.270 nan 0.000 0.538 47 G N 1.282 110.208 108.800 0.210 0.000 2.756 47 G HA2 -0.332 3.627 3.960 -0.000 0.000 0.678 47 G HA3 -0.332 3.627 3.960 -0.000 0.000 0.678 47 G C 0.021 175.121 174.900 0.332 0.000 1.349 47 G CA -0.118 45.131 45.100 0.248 0.000 0.847 47 G HN 0.136 nan 8.290 nan 0.000 0.548 48 F N 0.301 120.290 119.950 0.064 0.000 2.113 48 F HA 0.015 4.542 4.527 -0.000 0.000 0.297 48 F C 2.295 178.149 175.800 0.090 0.000 1.103 48 F CA 2.510 60.503 58.000 -0.012 0.000 1.248 48 F CB 0.060 38.702 39.000 -0.596 0.000 0.999 48 F HN 0.489 nan 8.300 nan 0.000 0.475 49 D N 0.325 120.788 120.400 0.106 0.000 2.183 49 D HA -0.060 4.580 4.640 -0.000 0.000 0.203 49 D C 2.148 178.425 176.300 -0.038 0.000 0.969 49 D CA 1.242 55.243 54.000 0.001 0.000 0.842 49 D CB -0.228 40.630 40.800 0.097 0.000 0.957 49 D HN 0.399 nan 8.370 nan 0.000 0.484 50 A N 0.469 123.294 122.820 0.007 0.000 2.206 50 A HA 0.032 4.352 4.320 -0.000 0.000 0.211 50 A C 0.988 178.547 177.584 -0.042 0.000 1.158 50 A CA 0.479 52.513 52.037 -0.006 0.000 0.761 50 A CB 0.039 19.051 19.000 0.020 0.000 0.801 50 A HN 0.017 nan 8.150 nan 0.000 0.473 51 T N 1.186 115.699 114.554 -0.068 0.000 2.767 51 T HA 0.473 4.823 4.350 -0.000 0.000 0.284 51 T C 0.178 174.748 174.700 -0.217 0.000 0.973 51 T CA 0.064 62.066 62.100 -0.164 0.000 0.996 51 T CB 1.287 70.006 68.868 -0.248 0.000 0.927 51 T HN 0.412 nan 8.240 nan 0.000 0.456 52 S N 2.950 118.530 115.700 -0.201 0.000 2.638 52 S HA 0.503 4.973 4.470 -0.000 0.000 0.298 52 S C 1.182 175.666 174.600 -0.192 0.000 1.111 52 S CA -1.023 57.078 58.200 -0.165 0.000 1.027 52 S CB 0.828 63.967 63.200 -0.102 0.000 1.064 52 S HN 0.583 nan 8.310 nan 0.000 0.525 53 L N 0.666 121.799 121.223 -0.151 0.000 2.275 53 L HA 0.033 4.373 4.340 -0.000 0.000 0.215 53 L C 2.923 179.717 176.870 -0.128 0.000 1.119 53 L CA 0.894 55.635 54.840 -0.165 0.000 0.790 53 L CB -0.434 41.501 42.059 -0.206 0.000 0.919 53 L HN 0.801 nan 8.230 nan 0.000 0.443 54 R N 0.359 120.805 120.500 -0.089 0.000 2.066 54 R HA -0.169 4.171 4.340 -0.000 0.000 0.232 54 R C 2.507 178.762 176.300 -0.074 0.000 1.131 54 R CA 1.320 57.385 56.100 -0.059 0.000 0.955 54 R CB -0.089 30.190 30.300 -0.034 0.000 0.851 54 R HN 0.188 nan 8.270 nan 0.000 0.432 55 R N 0.500 120.940 120.500 -0.099 0.000 2.073 55 R HA -0.113 4.227 4.340 -0.000 0.000 0.234 55 R C 2.231 178.457 176.300 -0.124 0.000 1.134 55 R CA 1.744 57.782 56.100 -0.104 0.000 0.952 55 R CB -0.306 29.923 30.300 -0.118 0.000 0.850 55 R HN 0.260 nan 8.270 nan 0.000 0.433 56 I N 0.734 121.197 120.570 -0.177 0.000 2.208 56 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 56 I C 2.584 178.637 176.117 -0.106 0.000 1.097 56 I CA 1.407 62.597 61.300 -0.184 0.000 1.363 56 I CB -0.427 37.414 38.000 -0.264 0.000 1.051 56 I HN 0.299 nan 8.210 nan 0.000 0.413 57 A N 0.465 123.237 122.820 -0.080 0.000 1.877 57 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 57 A C 2.305 179.875 177.584 -0.025 0.000 1.186 57 A CA 2.026 54.044 52.037 -0.033 0.000 0.620 57 A CB -0.727 18.263 19.000 -0.016 0.000 0.822 57 A HN 0.353 nan 8.150 nan 0.000 0.443 58 E N -0.772 119.407 120.200 -0.035 0.000 2.051 58 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 58 E C 2.294 178.875 176.600 -0.032 0.000 0.991 58 E CA 1.650 58.032 56.400 -0.028 0.000 0.799 58 E CB -1.150 28.531 29.700 -0.032 0.000 0.748 58 E HN 0.837 nan 8.360 nan 0.000 0.449 59 T N 0.335 114.860 114.554 -0.047 0.000 2.833 59 T HA -0.092 4.258 4.350 -0.000 0.000 0.269 59 T C 2.019 176.697 174.700 -0.036 0.000 1.054 59 T CA 1.180 63.252 62.100 -0.046 0.000 1.135 59 T CB -0.319 68.510 68.868 -0.065 0.000 0.869 59 T HN 0.400 nan 8.240 nan 0.000 0.466 60 A N 0.430 123.229 122.820 -0.035 0.000 2.167 60 A HA 0.484 4.804 4.320 -0.000 0.000 0.214 60 A C 2.009 179.589 177.584 -0.006 0.000 1.151 60 A CA 0.926 52.951 52.037 -0.021 0.000 0.735 60 A CB -0.762 18.228 19.000 -0.016 0.000 0.802 60 A HN 0.781 nan 8.150 nan 0.000 0.467 61 G N -1.224 107.573 108.800 -0.004 0.000 2.147 61 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.244 61 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.244 61 G C 0.468 175.379 174.900 0.018 0.000 1.005 61 G CA 0.977 46.080 45.100 0.004 0.000 0.713 61 G HN 1.700 nan 8.290 nan 0.000 0.515 62 V N -3.232 116.698 119.914 0.027 0.000 4.114 62 V HA 1.028 5.148 4.120 -0.000 0.000 0.293 62 V C -0.125 175.992 176.094 0.039 0.000 1.371 62 V CA 0.075 62.404 62.300 0.049 0.000 0.929 62 V CB 1.733 33.609 31.823 0.089 0.000 1.281 62 V HN 0.736 nan 8.190 nan 0.000 0.468 63 D N -2.900 117.533 120.400 0.054 0.000 2.596 63 D HA 0.315 4.955 4.640 -0.000 0.000 0.234 63 D C 0.502 176.837 176.300 0.059 0.000 1.181 63 D CA -0.572 53.454 54.000 0.044 0.000 0.856 63 D CB 1.767 42.591 40.800 0.040 0.000 1.498 63 D HN 0.520 nan 8.370 nan 0.000 0.446 64 Q N 0.112 119.941 119.800 0.049 0.000 2.142 64 Q HA -0.308 4.032 4.340 -0.000 0.000 0.213 64 Q C 1.706 177.791 176.000 0.141 0.000 1.004 64 Q CA 2.643 58.480 55.803 0.057 0.000 0.883 64 Q CB -0.211 28.586 28.738 0.099 0.000 0.939 64 Q HN 0.628 nan 8.270 nan 0.000 0.413 65 S N -0.028 115.769 115.700 0.162 0.000 2.368 65 S HA -0.156 4.314 4.470 -0.000 0.000 0.225 65 S C 1.916 176.605 174.600 0.148 0.000 1.030 65 S CA 0.999 59.303 58.200 0.174 0.000 0.999 65 S CB -0.276 62.977 63.200 0.088 0.000 0.844 65 S HN 0.359 nan 8.310 nan 0.000 0.459 66 L N 1.103 122.397 121.223 0.118 0.000 1.971 66 L HA -0.128 4.212 4.340 -0.000 0.000 0.215 66 L C 2.698 179.724 176.870 0.260 0.000 1.072 66 L CA 1.753 56.689 54.840 0.160 0.000 0.758 66 L CB -0.748 41.445 42.059 0.223 0.000 0.889 66 L HN 0.246 nan 8.230 nan 0.000 0.433 67 V N -1.037 119.016 119.914 0.232 0.000 2.332 67 V HA -0.343 3.777 4.120 -0.000 0.000 0.248 67 V C 2.485 178.705 176.094 0.210 0.000 1.055 67 V CA 1.801 64.254 62.300 0.255 0.000 1.038 67 V CB -0.921 30.945 31.823 0.070 0.000 0.651 67 V HN 0.477 nan 8.190 nan 0.000 0.450 68 H N -0.990 118.182 119.070 0.170 0.000 2.389 68 H HA -0.149 4.407 4.556 -0.000 0.000 0.299 68 H C 2.351 177.713 175.328 0.056 0.000 1.081 68 H CA 1.847 57.965 56.048 0.117 0.000 1.345 68 H CB -0.374 29.434 29.762 0.076 0.000 1.393 68 H HN 0.593 nan 8.280 nan 0.000 0.520 69 H N 0.151 119.243 119.070 0.037 0.000 2.321 69 H HA -0.136 4.420 4.556 -0.000 0.000 0.300 69 H C 1.601 176.746 175.328 -0.306 0.000 1.087 69 H CA 1.448 57.372 56.048 -0.206 0.000 1.319 69 H CB -0.115 29.392 29.762 -0.426 0.000 1.379 69 H HN 0.175 nan 8.280 nan 0.000 0.501 70 F N -0.781 119.081 119.950 -0.147 0.000 2.416 70 F HA -0.019 4.508 4.527 -0.000 0.000 0.296 70 F C 1.413 176.750 175.800 -0.771 0.000 1.099 70 F CA 0.623 58.336 58.000 -0.479 0.000 1.427 70 F CB -0.120 38.634 39.000 -0.411 0.000 1.079 70 F HN 0.173 nan 8.300 nan 0.000 0.536 71 Y N -1.701 118.681 120.300 0.136 0.000 2.432 71 Y HA 0.428 4.978 4.550 -0.000 0.000 0.252 71 Y C 1.921 177.879 175.900 0.097 0.000 1.097 71 Y CA 0.067 58.234 58.100 0.112 0.000 1.250 71 Y CB 0.209 38.742 38.460 0.123 0.000 1.245 71 Y HN 0.049 nan 8.280 nan 0.000 0.522 72 G N 0.828 109.737 108.800 0.182 0.000 5.306 72 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.318 72 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.318 72 G C 0.479 175.544 174.900 0.275 0.000 1.413 72 G CA 0.633 45.842 45.100 0.182 0.000 0.981 72 G HN 0.515 nan 8.290 nan 0.000 0.788 73 T N -1.992 112.708 114.554 0.243 0.000 2.930 73 T HA 0.729 5.079 4.350 -0.000 0.000 0.290 73 T C 0.847 175.692 174.700 0.242 0.000 1.052 73 T CA 0.472 62.717 62.100 0.242 0.000 1.017 73 T CB 2.536 71.526 68.868 0.203 0.000 1.137 73 T HN 0.577 nan 8.240 nan 0.000 0.511 74 K N 0.104 120.642 120.400 0.229 0.000 2.103 74 K HA -0.194 4.126 4.320 -0.000 0.000 0.207 74 K C 2.062 178.935 176.600 0.454 0.000 1.048 74 K CA 1.960 58.405 56.287 0.264 0.000 0.930 74 K CB -0.129 32.439 32.500 0.114 0.000 0.716 74 K HN 0.777 nan 8.250 nan 0.000 0.444 75 E N 0.648 121.119 120.200 0.452 0.000 2.072 75 E HA -0.203 4.147 4.350 -0.000 0.000 0.190 75 E C 1.669 178.434 176.600 0.275 0.000 0.982 75 E CA 1.634 58.268 56.400 0.390 0.000 0.803 75 E CB -0.301 29.520 29.700 0.202 0.000 0.755 75 E HN 0.286 nan 8.360 nan 0.000 0.453 76 N N -0.222 118.618 118.700 0.234 0.000 2.043 76 N HA -0.177 4.563 4.740 -0.000 0.000 0.193 76 N C 1.722 177.365 175.510 0.223 0.000 1.037 76 N CA 1.418 54.593 53.050 0.209 0.000 0.851 76 N CB -0.495 38.117 38.487 0.209 0.000 1.027 76 N HN 0.274 nan 8.380 nan 0.000 0.422 77 L N -0.097 121.270 121.223 0.239 0.000 2.021 77 L HA -0.144 4.196 4.340 -0.000 0.000 0.215 77 L C 2.094 179.049 176.870 0.141 0.000 1.074 77 L CA 1.731 56.629 54.840 0.096 0.000 0.760 77 L CB -1.249 40.857 42.059 0.079 0.000 0.889 77 L HN 0.337 nan 8.230 nan 0.000 0.433 78 F N -0.615 119.368 119.950 0.056 0.000 2.069 78 F HA -0.262 4.265 4.527 -0.000 0.000 0.298 78 F C 2.135 177.841 175.800 -0.155 0.000 1.113 78 F CA 1.972 59.827 58.000 -0.242 0.000 1.214 78 F CB -0.244 38.538 39.000 -0.364 0.000 0.978 78 F HN 0.059 nan 8.300 nan 0.000 0.474 79 L N 0.080 121.262 121.223 -0.068 0.000 2.083 79 L HA -0.237 4.103 4.340 -0.000 0.000 0.209 79 L C 2.619 179.397 176.870 -0.155 0.000 1.083 79 L CA 1.064 55.821 54.840 -0.139 0.000 0.752 79 L CB -0.930 41.136 42.059 0.012 0.000 0.899 79 L HN 0.266 nan 8.230 nan 0.000 0.433 80 Q N 0.144 119.902 119.800 -0.069 0.000 2.050 80 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 80 Q C 2.460 178.386 176.000 -0.123 0.000 0.980 80 Q CA 1.769 57.541 55.803 -0.052 0.000 0.840 80 Q CB -0.429 28.332 28.738 0.039 0.000 0.898 80 Q HN 0.556 nan 8.270 nan 0.000 0.424 81 A N 1.118 123.839 122.820 -0.164 0.000 2.015 81 A HA -0.085 4.235 4.320 -0.000 0.000 0.219 81 A C 2.102 179.541 177.584 -0.241 0.000 1.163 81 A CA 0.699 52.642 52.037 -0.158 0.000 0.646 81 A CB -0.581 18.384 19.000 -0.059 0.000 0.806 81 A HN 0.297 nan 8.150 nan 0.000 0.448 82 L N -1.867 119.123 121.223 -0.388 0.000 2.156 82 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 82 L C 1.420 178.106 176.870 -0.306 0.000 1.095 82 L CA 1.892 56.474 54.840 -0.430 0.000 0.770 82 L CB -0.242 41.474 42.059 -0.571 0.000 0.914 82 L HN 0.618 nan 8.230 nan 0.000 0.439 83 E N -1.939 118.115 120.200 -0.243 0.000 4.795 83 E HA -0.390 3.960 4.350 -0.000 0.000 0.162 83 E C 1.504 177.970 176.600 -0.223 0.000 1.142 83 E CA 1.571 57.853 56.400 -0.196 0.000 2.419 83 E CB -1.568 28.024 29.700 -0.180 0.000 1.740 83 E HN 0.349 nan 8.360 nan 0.000 0.493 84 L N 0.703 121.741 121.223 -0.309 0.000 2.011 84 L HA -0.224 4.115 4.340 -0.000 0.000 0.225 84 L C -0.663 176.058 176.870 -0.248 0.000 1.084 84 L CA 2.936 57.548 54.840 -0.381 0.000 0.791 84 L CB -1.235 40.511 42.059 -0.522 0.000 0.898 84 L HN 0.248 nan 8.230 nan 0.000 0.440 85 P HA -0.171 nan 4.420 nan 0.000 0.213 85 P C 1.516 178.774 177.300 -0.071 0.000 1.170 85 P CA 1.950 64.995 63.100 -0.092 0.000 0.902 85 P CB -0.343 31.316 31.700 -0.068 0.000 0.789 86 G N 0.133 108.888 108.800 -0.076 0.000 2.513 86 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.219 86 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.219 86 G C 1.512 176.372 174.900 -0.066 0.000 1.160 86 G CA 1.251 46.316 45.100 -0.058 0.000 0.767 86 G HN 0.297 nan 8.290 nan 0.000 0.571 87 K N -0.180 120.156 120.400 -0.105 0.000 2.057 87 K HA 0.091 4.411 4.320 -0.000 0.000 0.206 87 K C 2.492 179.045 176.600 -0.078 0.000 1.050 87 K CA 0.830 57.052 56.287 -0.108 0.000 0.935 87 K CB -0.231 32.169 32.500 -0.167 0.000 0.715 87 K HN 0.330 nan 8.250 nan 0.000 0.439 88 I N 1.233 121.755 120.570 -0.081 0.000 2.118 88 I HA -0.332 3.838 4.170 -0.000 0.000 0.241 88 I C 2.581 178.719 176.117 0.035 0.000 1.070 88 I CA 1.477 62.783 61.300 0.009 0.000 1.327 88 I CB -0.264 37.772 38.000 0.059 0.000 1.034 88 I HN 0.217 nan 8.210 nan 0.000 0.405 89 E N 0.981 121.190 120.200 0.014 0.000 2.065 89 E HA -0.323 4.027 4.350 -0.000 0.000 0.201 89 E C 2.192 178.800 176.600 0.014 0.000 1.016 89 E CA 2.258 58.669 56.400 0.017 0.000 0.818 89 E CB -0.139 29.565 29.700 0.006 0.000 0.749 89 E HN 0.347 nan 8.360 nan 0.000 0.453 90 E N -0.651 119.549 120.200 0.000 0.000 2.072 90 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 90 E C 1.946 178.552 176.600 0.010 0.000 0.985 90 E CA 1.326 57.727 56.400 0.000 0.000 0.801 90 E CB -0.644 29.049 29.700 -0.012 0.000 0.750 90 E HN 0.516 nan 8.360 nan 0.000 0.452 91 A N 0.459 123.287 122.820 0.014 0.000 1.929 91 A HA 0.062 4.382 4.320 -0.000 0.000 0.216 91 A C 2.245 179.859 177.584 0.049 0.000 1.176 91 A CA 1.381 53.436 52.037 0.029 0.000 0.628 91 A CB -0.384 18.633 19.000 0.028 0.000 0.816 91 A HN 0.506 nan 8.150 nan 0.000 0.444 92 I N 0.084 120.692 120.570 0.062 0.000 2.286 92 I HA -0.130 4.040 4.170 -0.000 0.000 0.245 92 I C 2.447 178.588 176.117 0.040 0.000 1.104 92 I CA 1.693 63.031 61.300 0.064 0.000 1.397 92 I CB -2.018 36.027 38.000 0.075 0.000 1.072 92 I HN 0.202 nan 8.210 nan 0.000 0.417 93 T N 1.677 116.250 114.554 0.031 0.000 2.665 93 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 93 T C 2.028 176.740 174.700 0.019 0.000 1.035 93 T CA 1.917 64.030 62.100 0.022 0.000 1.151 93 T CB -0.301 68.577 68.868 0.016 0.000 0.862 93 T HN 0.461 nan 8.240 nan 0.000 0.438 94 A N 1.013 123.844 122.820 0.020 0.000 1.930 94 A HA 0.278 4.598 4.320 -0.000 0.000 0.217 94 A C 2.570 180.166 177.584 0.021 0.000 1.175 94 A CA 1.637 53.685 52.037 0.018 0.000 0.627 94 A CB -0.861 18.149 19.000 0.015 0.000 0.815 94 A HN 0.510 nan 8.150 nan 0.000 0.443 95 A N -0.272 122.565 122.820 0.028 0.000 1.968 95 A HA 0.326 4.646 4.320 -0.000 0.000 0.217 95 A C 2.252 179.852 177.584 0.026 0.000 1.169 95 A CA 1.407 53.463 52.037 0.031 0.000 0.638 95 A CB -0.731 18.297 19.000 0.046 0.000 0.812 95 A HN 1.022 nan 8.150 nan 0.000 0.446 96 A N -0.855 121.979 122.820 0.024 0.000 2.239 96 A HA 0.099 4.419 4.320 -0.000 0.000 0.209 96 A C 1.060 178.652 177.584 0.013 0.000 1.171 96 A CA 0.252 52.300 52.037 0.018 0.000 0.768 96 A CB -0.268 18.742 19.000 0.017 0.000 0.790 96 A HN 0.673 nan 8.150 nan 0.000 0.478 97 Q N -1.525 118.283 119.800 0.014 0.000 2.221 97 Q HA 0.512 4.852 4.340 -0.000 0.000 0.242 97 Q C 0.623 176.629 176.000 0.010 0.000 0.940 97 Q CA 0.280 56.090 55.803 0.011 0.000 0.896 97 Q CB 1.344 30.088 28.738 0.010 0.000 1.226 97 Q HN 0.683 nan 8.270 nan 0.000 0.463 98 G N -0.047 108.758 108.800 0.008 0.000 2.548 98 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.208 98 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.208 98 G C -0.262 174.641 174.900 0.006 0.000 1.308 98 G CA -0.778 44.326 45.100 0.007 0.000 0.924 98 G HN 0.828 nan 8.290 nan 0.000 0.540 99 G N -1.121 107.682 108.800 0.005 0.000 2.444 99 G HA2 0.590 4.550 3.960 -0.000 0.000 0.268 99 G HA3 0.590 4.550 3.960 -0.000 0.000 0.268 99 G C 1.389 176.291 174.900 0.003 0.000 1.203 99 G CA -0.057 45.045 45.100 0.003 0.000 0.835 99 G HN 1.085 nan 8.290 nan 0.000 0.543 100 L N 0.428 121.652 121.223 0.001 0.000 2.261 100 L HA -0.070 4.270 4.340 -0.000 0.000 0.216 100 L C 1.518 178.387 176.870 -0.001 0.000 1.114 100 L CA 0.783 55.623 54.840 -0.000 0.000 0.777 100 L CB -0.324 41.734 42.059 -0.002 0.000 0.910 100 L HN 0.474 nan 8.230 nan 0.000 0.440 101 D N -0.142 120.258 120.400 -0.000 0.000 2.325 101 D HA 0.397 5.037 4.640 -0.000 0.000 0.251 101 D C 1.055 177.356 176.300 0.001 0.000 1.196 101 D CA 0.528 54.527 54.000 -0.001 0.000 0.866 101 D CB 1.011 41.810 40.800 -0.002 0.000 1.101 101 D HN 0.518 nan 8.370 nan 0.000 0.476 102 G N 3.288 112.088 108.800 -0.000 0.000 2.141 102 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.242 102 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.242 102 G C 0.918 175.823 174.900 0.008 0.000 0.982 102 G CA 0.331 45.433 45.100 0.003 0.000 0.662 102 G HN 0.665 nan 8.290 nan 0.000 0.527 103 I N 0.583 121.157 120.570 0.006 0.000 2.233 103 I HA 0.090 4.260 4.170 -0.000 0.000 0.243 103 I C 2.799 178.924 176.117 0.014 0.000 1.093 103 I CA 2.104 63.411 61.300 0.010 0.000 1.380 103 I CB -0.459 37.545 38.000 0.006 0.000 1.067 103 I HN 0.240 nan 8.210 nan 0.000 0.413 104 G N 0.463 109.267 108.800 0.007 0.000 2.599 104 G HA2 -0.424 3.536 3.960 -0.000 0.000 0.219 104 G HA3 -0.424 3.536 3.960 -0.000 0.000 0.219 104 G C 1.478 176.397 174.900 0.032 0.000 1.193 104 G CA 1.426 46.531 45.100 0.008 0.000 0.778 104 G HN 0.595 nan 8.290 nan 0.000 0.589 105 E N 0.168 120.387 120.200 0.031 0.000 2.072 105 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 105 E C 2.640 179.274 176.600 0.056 0.000 0.985 105 E CA 0.647 57.075 56.400 0.047 0.000 0.801 105 E CB -0.159 29.558 29.700 0.028 0.000 0.750 105 E HN 0.433 nan 8.360 nan 0.000 0.452 106 R N 0.266 120.792 120.500 0.043 0.000 2.096 106 R HA -0.142 4.198 4.340 -0.000 0.000 0.240 106 R C 2.494 178.833 176.300 0.065 0.000 1.139 106 R CA 1.599 57.728 56.100 0.048 0.000 0.952 106 R CB -0.544 29.777 30.300 0.035 0.000 0.854 106 R HN 0.165 nan 8.270 nan 0.000 0.436 107 V N 0.652 120.603 119.914 0.062 0.000 2.358 107 V HA -0.191 3.929 4.120 -0.000 0.000 0.246 107 V C 2.389 178.551 176.094 0.115 0.000 1.047 107 V CA 1.476 63.820 62.300 0.073 0.000 1.035 107 V CB -0.182 31.666 31.823 0.043 0.000 0.658 107 V HN 0.123 nan 8.190 nan 0.000 0.452 108 V N -0.345 119.643 119.914 0.123 0.000 2.307 108 V HA -0.242 3.878 4.120 -0.000 0.000 0.245 108 V C 2.559 178.765 176.094 0.186 0.000 1.045 108 V CA 1.994 64.401 62.300 0.180 0.000 1.024 108 V CB -0.755 31.188 31.823 0.200 0.000 0.651 108 V HN 0.454 nan 8.190 nan 0.000 0.449 109 R N 0.087 120.668 120.500 0.135 0.000 2.096 109 R HA -0.202 4.138 4.340 -0.000 0.000 0.240 109 R C 2.447 178.823 176.300 0.127 0.000 1.139 109 R CA 1.679 57.851 56.100 0.119 0.000 0.952 109 R CB -0.699 29.650 30.300 0.083 0.000 0.854 109 R HN 0.540 nan 8.270 nan 0.000 0.436 110 A N 0.113 123.007 122.820 0.123 0.000 1.940 110 A HA -0.253 4.067 4.320 -0.000 0.000 0.219 110 A C 1.920 179.603 177.584 0.166 0.000 1.176 110 A CA 1.963 54.070 52.037 0.117 0.000 0.631 110 A CB -0.663 18.396 19.000 0.099 0.000 0.814 110 A HN 0.478 nan 8.150 nan 0.000 0.446 111 H N -0.545 118.592 119.070 0.112 0.000 2.372 111 H HA 0.142 4.698 4.556 -0.000 0.000 0.301 111 H C 1.723 177.190 175.328 0.232 0.000 1.065 111 H CA 1.463 57.611 56.048 0.167 0.000 1.364 111 H CB -0.180 29.684 29.762 0.169 0.000 1.406 111 H HN 0.347 nan 8.280 nan 0.000 0.521 112 L N 0.152 121.507 121.223 0.220 0.000 2.083 112 L HA -0.166 4.173 4.340 -0.000 0.000 0.209 112 L C 2.705 179.654 176.870 0.132 0.000 1.083 112 L CA 1.387 56.344 54.840 0.196 0.000 0.752 112 L CB -0.541 41.641 42.059 0.206 0.000 0.899 112 L HN 0.449 nan 8.230 nan 0.000 0.433 113 S N -0.889 114.866 115.700 0.092 0.000 2.368 113 S HA -0.128 4.342 4.470 -0.000 0.000 0.224 113 S C 1.950 176.541 174.600 -0.016 0.000 1.029 113 S CA 1.010 59.239 58.200 0.047 0.000 0.988 113 S CB -0.766 62.459 63.200 0.041 0.000 0.838 113 S HN 0.146 nan 8.310 nan 0.000 0.462 114 V N 0.393 120.274 119.914 -0.054 0.000 2.287 114 V HA -0.176 3.944 4.120 -0.000 0.000 0.248 114 V C 2.303 178.219 176.094 -0.297 0.000 1.053 114 V CA 2.084 64.279 62.300 -0.175 0.000 1.027 114 V CB -1.005 30.681 31.823 -0.228 0.000 0.646 114 V HN 0.613 nan 8.190 nan 0.000 0.447 115 W N 0.166 121.222 121.300 -0.406 0.000 2.418 115 W HA -0.080 4.580 4.660 0.000 0.000 0.292 115 W C 2.364 178.521 176.519 -0.602 0.000 1.213 115 W CA 1.243 58.184 57.345 -0.672 0.000 1.283 115 W CB -0.375 28.373 29.460 -1.188 0.000 1.119 115 W HN 0.277 nan 8.180 nan 0.000 0.542 116 D N 0.034 120.371 120.400 -0.105 0.000 2.104 116 D HA -0.239 4.401 4.640 -0.000 0.000 0.194 116 D C 1.592 177.882 176.300 -0.015 0.000 0.994 116 D CA 1.931 55.954 54.000 0.038 0.000 0.830 116 D CB -0.919 39.947 40.800 0.109 0.000 0.959 116 D HN 0.123 nan 8.370 nan 0.000 0.452 117 D N 0.621 120.984 120.400 -0.062 0.000 2.120 117 D HA -0.158 4.482 4.640 -0.000 0.000 0.191 117 D C 2.125 178.361 176.300 -0.108 0.000 0.994 117 D CA 1.212 55.164 54.000 -0.080 0.000 0.838 117 D CB -0.418 40.320 40.800 -0.103 0.000 0.976 117 D HN 0.006 nan 8.370 nan 0.000 0.447 118 V N 0.641 120.438 119.914 -0.195 0.000 2.392 118 V HA -0.239 3.881 4.120 -0.000 0.000 0.249 118 V C 2.585 178.607 176.094 -0.120 0.000 1.059 118 V CA 2.243 64.410 62.300 -0.222 0.000 1.051 118 V CB -0.813 30.751 31.823 -0.430 0.000 0.658 118 V HN 0.442 nan 8.190 nan 0.000 0.455 119 S N -0.972 114.694 115.700 -0.058 0.000 2.515 119 S HA -0.105 4.365 4.470 -0.000 0.000 0.231 119 S C 1.887 176.527 174.600 0.067 0.000 0.987 119 S CA 1.124 59.364 58.200 0.067 0.000 0.936 119 S CB -0.287 63.037 63.200 0.206 0.000 0.766 119 S HN 0.501 nan 8.310 nan 0.000 0.528 120 S N 1.590 117.307 115.700 0.027 0.000 2.440 120 S HA 0.014 4.484 4.470 -0.000 0.000 0.238 120 S C 0.702 175.308 174.600 0.009 0.000 1.010 120 S CA 0.810 59.022 58.200 0.020 0.000 0.972 120 S CB -0.182 63.018 63.200 -0.000 0.000 0.774 120 S HN 0.597 nan 8.310 nan 0.000 0.501 121 R N 0.927 121.424 120.500 -0.005 0.000 2.275 121 R HA 0.275 4.615 4.340 -0.000 0.000 0.326 121 R C -2.224 174.075 176.300 -0.001 0.000 0.973 121 R CA -1.954 54.137 56.100 -0.015 0.000 0.854 121 R CB 1.029 31.302 30.300 -0.045 0.000 1.156 121 R HN 0.037 nan 8.270 nan 0.000 0.487 122 P HA -0.201 nan 4.420 nan 0.000 0.215 122 P C 1.011 178.325 177.300 0.024 0.000 1.153 122 P CA 1.217 64.333 63.100 0.026 0.000 0.853 122 P CB 0.312 32.027 31.700 0.024 0.000 0.788 123 A N -0.249 122.577 122.820 0.010 0.000 1.858 123 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 123 A C 1.474 179.059 177.584 0.001 0.000 1.190 123 A CA 0.932 52.976 52.037 0.012 0.000 0.617 123 A CB -1.497 17.505 19.000 0.003 0.000 0.827 123 A HN 0.081 nan 8.150 nan 0.000 0.443 129 R N 0.998 121.570 120.500 0.120 0.000 2.081 129 R HA -0.084 4.256 4.340 -0.000 0.000 0.235 129 R C 2.263 178.615 176.300 0.087 0.000 1.131 129 R CA 1.831 57.988 56.100 0.096 0.000 0.960 129 R CB -0.364 29.991 30.300 0.092 0.000 0.856 129 R HN 0.567 nan 8.270 nan 0.000 0.436 130 S N 1.421 117.183 115.700 0.103 0.000 2.353 130 S HA -0.117 4.353 4.470 -0.000 0.000 0.222 130 S C 1.396 176.042 174.600 0.077 0.000 1.035 130 S CA 0.827 59.084 58.200 0.095 0.000 1.025 130 S CB -0.442 62.831 63.200 0.123 0.000 0.902 130 S HN 0.533 nan 8.310 nan 0.000 0.440 142 R N 0.094 120.625 120.500 0.052 0.000 2.173 142 R HA 0.163 4.503 4.340 -0.000 0.000 0.208 142 R C 1.387 177.712 176.300 0.041 0.000 1.035 142 R CA 0.883 57.021 56.100 0.062 0.000 1.004 142 R CB 0.102 30.435 30.300 0.056 0.000 0.917 142 R HN 0.303 nan 8.270 nan 0.000 0.462 143 E N 0.448 120.659 120.200 0.018 0.000 2.072 143 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 143 E C 1.913 178.525 176.600 0.020 0.000 0.985 143 E CA 1.423 57.830 56.400 0.013 0.000 0.801 143 E CB -0.300 29.399 29.700 -0.002 0.000 0.750 143 E HN 0.186 nan 8.360 nan 0.000 0.452 144 T N 1.495 116.061 114.554 0.020 0.000 2.635 144 T HA -0.186 4.164 4.350 -0.000 0.000 0.267 144 T C 1.936 176.659 174.700 0.039 0.000 1.040 144 T CA 1.956 64.071 62.100 0.026 0.000 1.156 144 T CB -0.310 68.572 68.868 0.024 0.000 0.863 144 T HN 0.301 nan 8.240 nan 0.000 0.430 145 A N 1.575 124.431 122.820 0.060 0.000 1.933 145 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 145 A C 2.640 180.270 177.584 0.076 0.000 1.175 145 A CA 2.322 54.412 52.037 0.088 0.000 0.628 145 A CB -1.268 17.823 19.000 0.151 0.000 0.814 145 A HN 0.665 nan 8.150 nan 0.000 0.444 146 T N -2.652 111.937 114.554 0.059 0.000 2.777 146 T HA 0.015 4.365 4.350 -0.000 0.000 0.266 146 T C 1.929 176.647 174.700 0.030 0.000 1.040 146 T CA 1.660 63.784 62.100 0.040 0.000 1.141 146 T CB -0.974 67.912 68.868 0.031 0.000 0.868 146 T HN 0.402 nan 8.240 nan 0.000 0.444 147 G N 1.472 110.288 108.800 0.027 0.000 2.418 147 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.217 147 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.217 147 G C 1.566 176.481 174.900 0.024 0.000 1.158 147 G CA 0.797 45.910 45.100 0.022 0.000 0.771 147 G HN 0.564 nan 8.290 nan 0.000 0.545 148 I N 0.319 120.907 120.570 0.031 0.000 2.163 148 I HA -0.185 3.985 4.170 -0.000 0.000 0.243 148 I C 2.694 178.832 176.117 0.034 0.000 1.085 148 I CA 0.920 62.239 61.300 0.032 0.000 1.347 148 I CB -0.165 37.857 38.000 0.037 0.000 1.044 148 I HN 0.136 nan 8.210 nan 0.000 0.408 149 L N 0.080 121.327 121.223 0.040 0.000 2.109 149 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 149 L C 2.809 179.689 176.870 0.017 0.000 1.086 149 L CA 1.100 55.959 54.840 0.031 0.000 0.760 149 L CB -0.778 41.294 42.059 0.023 0.000 0.910 149 L HN 0.204 nan 8.230 nan 0.000 0.437 150 A N 0.637 123.466 122.820 0.015 0.000 1.873 150 A HA -0.295 4.025 4.320 -0.000 0.000 0.218 150 A C 2.464 180.055 177.584 0.011 0.000 1.193 150 A CA 2.283 54.326 52.037 0.010 0.000 0.629 150 A CB -0.681 18.325 19.000 0.010 0.000 0.826 150 A HN 0.422 nan 8.150 nan 0.000 0.447 151 R N -0.410 120.098 120.500 0.014 0.000 2.075 151 R HA -0.042 4.298 4.340 -0.000 0.000 0.232 151 R C 2.241 178.549 176.300 0.014 0.000 1.126 151 R CA 1.528 57.636 56.100 0.013 0.000 0.963 151 R CB -0.486 29.822 30.300 0.014 0.000 0.858 151 R HN 0.397 nan 8.270 nan 0.000 0.435 152 A N 1.059 123.890 122.820 0.017 0.000 1.972 152 A HA -0.074 4.246 4.320 -0.000 0.000 0.219 152 A C 1.957 179.551 177.584 0.016 0.000 1.169 152 A CA 1.114 53.163 52.037 0.019 0.000 0.635 152 A CB -0.303 18.714 19.000 0.028 0.000 0.810 152 A HN 0.387 nan 8.150 nan 0.000 0.446 153 L N -0.018 121.213 121.223 0.013 0.000 2.629 153 L HA 0.184 4.524 4.340 -0.000 0.000 0.230 153 L C 1.306 178.179 176.870 0.006 0.000 1.151 153 L CA -0.304 54.541 54.840 0.008 0.000 0.924 153 L CB -0.227 41.834 42.059 0.004 0.000 1.137 153 L HN 0.366 nan 8.230 nan 0.000 0.457 154 G N -0.457 108.347 108.800 0.007 0.000 2.313 154 G HA2 0.334 4.294 3.960 -0.000 0.000 0.250 154 G HA3 0.334 4.294 3.960 -0.000 0.000 0.250 154 G C 1.117 176.019 174.900 0.005 0.000 1.281 154 G CA 0.473 45.577 45.100 0.005 0.000 0.917 154 G HN 0.414 nan 8.290 nan 0.000 0.501 155 G N 0.824 109.625 108.800 0.003 0.000 2.199 155 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.254 155 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.254 155 G C 1.286 176.188 174.900 0.002 0.000 0.982 155 G CA 0.669 45.771 45.100 0.002 0.000 0.632 155 G HN 0.996 nan 8.290 nan 0.000 0.529 156 V N 0.701 120.617 119.914 0.002 0.000 2.407 156 V HA 0.233 4.353 4.120 -0.000 0.000 0.245 156 V C 1.585 177.678 176.094 -0.002 0.000 1.041 156 V CA 1.728 64.028 62.300 0.001 0.000 1.040 156 V CB -0.085 31.739 31.823 0.002 0.000 0.671 156 V HN 0.448 nan 8.190 nan 0.000 0.455 157 I N 1.260 121.828 120.570 -0.003 0.000 2.321 157 I HA 0.374 4.544 4.170 -0.000 0.000 0.291 157 I C 0.223 176.338 176.117 -0.004 0.000 0.998 157 I CA 0.076 61.373 61.300 -0.005 0.000 1.227 157 I CB 1.361 39.356 38.000 -0.007 0.000 1.368 157 I HN 0.295 nan 8.210 nan 0.000 0.466 158 T N 1.807 116.358 114.554 -0.004 0.000 2.864 158 T HA 0.908 5.257 4.350 -0.000 0.000 0.289 158 T C 0.135 174.833 174.700 -0.004 0.000 1.082 158 T CA -0.207 61.891 62.100 -0.003 0.000 1.009 158 T CB 1.896 70.763 68.868 -0.003 0.000 1.234 158 T HN 1.063 nan 8.240 nan 0.000 0.526 159 G N 0.380 109.178 108.800 -0.004 0.000 2.615 159 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.218 159 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.218 159 G C -0.424 174.474 174.900 -0.004 0.000 1.339 159 G CA -0.133 44.964 45.100 -0.004 0.000 0.884 159 G HN 1.133 nan 8.290 nan 0.000 0.559 160 E N 1.037 121.234 120.200 -0.005 0.000 2.384 160 E HA 0.337 4.687 4.350 -0.000 0.000 0.266 160 E C 0.058 176.654 176.600 -0.006 0.000 1.012 160 E CA 0.474 56.871 56.400 -0.005 0.000 0.901 160 E CB 0.046 29.743 29.700 -0.005 0.000 0.967 160 E HN 0.495 nan 8.360 nan 0.000 0.435 161 D N 1.485 121.882 120.400 -0.005 0.000 2.689 161 D HA -0.228 4.412 4.640 -0.000 0.000 0.237 161 D C -0.071 176.226 176.300 -0.006 0.000 1.148 161 D CA 0.938 54.935 54.000 -0.005 0.000 0.656 161 D CB -1.690 39.106 40.800 -0.006 0.000 1.050 161 D HN 0.540 nan 8.370 nan 0.000 0.426 165 R N -0.306 120.188 120.500 -0.010 0.000 2.120 165 R HA -0.027 4.313 4.340 -0.000 0.000 0.234 165 R C 1.595 177.887 176.300 -0.014 0.000 1.123 165 R CA 2.013 58.105 56.100 -0.014 0.000 0.975 165 R CB -0.482 29.809 30.300 -0.014 0.000 0.866 165 R HN 0.427 nan 8.270 nan 0.000 0.446 166 T N 0.742 115.291 114.554 -0.010 0.000 2.821 166 T HA -0.095 4.255 4.350 -0.000 0.000 0.267 166 T C 1.228 175.924 174.700 -0.007 0.000 1.046 166 T CA 1.185 63.280 62.100 -0.008 0.000 1.139 166 T CB -0.131 68.735 68.868 -0.004 0.000 0.871 166 T HN 0.406 nan 8.240 nan 0.000 0.454 170 A N 0.436 123.246 122.820 -0.016 0.000 1.883 170 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 170 A C 2.118 179.704 177.584 0.002 0.000 1.186 170 A CA 3.076 55.106 52.037 -0.012 0.000 0.624 170 A CB -0.892 18.109 19.000 0.003 0.000 0.822 170 A HN 0.531 nan 8.150 nan 0.000 0.444 171 T N 0.096 114.655 114.554 0.010 0.000 2.684 171 T HA -0.228 4.122 4.350 -0.000 0.000 0.267 171 T C 2.067 176.794 174.700 0.045 0.000 1.036 171 T CA 1.873 63.986 62.100 0.022 0.000 1.148 171 T CB -0.348 68.528 68.868 0.014 0.000 0.863 171 T HN 0.626 nan 8.240 nan 0.000 0.436 172 Q N 0.203 120.034 119.800 0.053 0.000 2.112 172 Q HA -0.066 4.274 4.340 -0.000 0.000 0.206 172 Q C 2.403 178.542 176.000 0.232 0.000 0.987 172 Q CA 1.274 57.166 55.803 0.148 0.000 0.858 172 Q CB -0.365 28.394 28.738 0.036 0.000 0.905 172 Q HN 0.489 nan 8.270 nan 0.000 0.420 173 L N -0.587 120.678 121.223 0.070 0.000 2.072 173 L HA -0.128 4.212 4.340 -0.000 0.000 0.205 173 L C 2.329 179.206 176.870 0.011 0.000 1.079 173 L CA 0.520 55.301 54.840 -0.098 0.000 0.752 173 L CB -0.331 41.440 42.059 -0.480 0.000 0.906 173 L HN 0.079 nan 8.230 nan 0.000 0.436 174 V N 0.294 120.232 119.914 0.041 0.000 2.343 174 V HA -0.197 3.923 4.120 -0.000 0.000 0.247 174 V C 2.594 178.699 176.094 0.018 0.000 1.051 174 V CA 2.030 64.379 62.300 0.082 0.000 1.036 174 V CB -1.061 30.808 31.823 0.077 0.000 0.654 174 V HN 0.565 nan 8.190 nan 0.000 0.451 175 G N -0.277 108.535 108.800 0.021 0.000 2.418 175 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.217 175 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.217 175 G C 1.571 176.424 174.900 -0.078 0.000 1.158 175 G CA 1.081 46.177 45.100 -0.006 0.000 0.771 175 G HN 0.442 nan 8.290 nan 0.000 0.545 176 L N 1.486 122.641 121.223 -0.112 0.000 2.017 176 L HA 0.302 4.642 4.340 -0.000 0.000 0.208 176 L C 2.160 178.874 176.870 -0.259 0.000 1.073 176 L CA 1.214 55.872 54.840 -0.303 0.000 0.745 176 L CB -0.940 40.825 42.059 -0.490 0.000 0.894 176 L HN 0.288 nan 8.230 nan 0.000 0.432 181 Y N -0.436 119.675 120.300 -0.316 0.000 2.453 181 Y HA 0.370 4.920 4.550 -0.000 0.000 0.247 181 Y C 1.279 176.893 175.900 -0.477 0.000 1.124 181 Y CA 0.126 58.063 58.100 -0.272 0.000 1.243 181 Y CB 1.484 39.821 38.460 -0.205 0.000 1.213 181 Y HN -0.095 nan 8.280 nan 0.000 0.523 182 V N -1.614 118.044 119.914 -0.426 0.000 3.134 182 V HA 0.207 4.327 4.120 -0.000 0.000 0.222 182 V C 2.068 177.906 176.094 -0.427 0.000 1.247 182 V CA 0.952 63.042 62.300 -0.351 0.000 1.281 182 V CB -0.648 31.091 31.823 -0.141 0.000 1.169 182 V HN 0.123 nan 8.190 nan 0.000 0.512 183 A N -1.234 121.414 122.820 -0.287 0.000 2.066 183 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 183 A C 0.992 178.511 177.584 -0.110 0.000 1.157 183 A CA 0.981 52.919 52.037 -0.164 0.000 0.670 183 A CB -0.513 18.425 19.000 -0.104 0.000 0.804 183 A HN 0.754 nan 8.150 nan 0.000 0.453 184 H N -2.564 116.457 119.070 -0.081 0.000 2.756 184 H HA -0.150 4.406 4.556 -0.000 0.000 0.315 184 H C -0.070 175.204 175.328 -0.090 0.000 1.210 184 H CA 0.705 56.696 56.048 -0.095 0.000 1.150 184 H CB -2.058 27.669 29.762 -0.058 0.000 1.463 184 H HN 0.446 nan 8.280 nan 0.000 0.427 185 L N 1.951 123.161 121.223 -0.021 0.000 2.534 185 L HA 0.081 4.421 4.340 -0.000 0.000 0.271 185 L C 0.622 177.464 176.870 -0.046 0.000 1.178 185 L CA 0.518 55.336 54.840 -0.038 0.000 0.907 185 L CB 0.531 42.552 42.059 -0.063 0.000 1.164 185 L HN 0.076 nan 8.230 nan 0.000 0.482 186 E N 6.791 126.970 120.200 -0.035 0.000 2.242 186 E HA 0.339 4.689 4.350 -0.000 0.000 0.275 186 E C -1.662 174.911 176.600 -0.044 0.000 1.002 186 E CA -1.455 54.920 56.400 -0.043 0.000 0.841 186 E CB 0.814 30.493 29.700 -0.035 0.000 1.109 186 E HN 0.532 nan 8.360 nan 0.000 0.394 187 P HA 0.146 nan 4.420 nan 0.000 0.257 187 P C 1.241 178.498 177.300 -0.072 0.000 1.281 187 P CA -0.005 63.062 63.100 -0.056 0.000 0.826 187 P CB 0.454 32.124 31.700 -0.049 0.000 1.237 188 L N 0.352 121.522 121.223 -0.087 0.000 2.051 188 L HA -0.243 4.097 4.340 -0.000 0.000 0.214 188 L C 2.299 179.077 176.870 -0.154 0.000 1.076 188 L CA 1.978 56.744 54.840 -0.123 0.000 0.758 188 L CB -0.582 41.388 42.059 -0.148 0.000 0.890 188 L HN 0.030 nan 8.230 nan 0.000 0.433 189 A N -1.523 121.217 122.820 -0.134 0.000 1.902 189 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 189 A C 2.199 179.705 177.584 -0.131 0.000 1.181 189 A CA 2.010 53.958 52.037 -0.147 0.000 0.623 189 A CB -0.396 18.583 19.000 -0.035 0.000 0.818 189 A HN 0.486 nan 8.150 nan 0.000 0.443 190 S N -0.636 115.010 115.700 -0.091 0.000 2.556 190 S HA 0.501 4.971 4.470 -0.000 0.000 0.216 190 S C 0.833 175.401 174.600 -0.053 0.000 0.970 190 S CA 0.149 58.308 58.200 -0.068 0.000 0.912 190 S CB -0.116 63.050 63.200 -0.056 0.000 0.790 190 S HN 0.734 nan 8.310 nan 0.000 0.504 191 A N 1.847 124.631 122.820 -0.060 0.000 2.386 191 A HA 0.354 4.674 4.320 -0.000 0.000 0.248 191 A C -0.122 177.450 177.584 -0.021 0.000 1.082 191 A CA -0.401 51.614 52.037 -0.036 0.000 0.789 191 A CB 0.130 19.108 19.000 -0.037 0.000 1.025 191 A HN 0.148 nan 8.150 nan 0.000 0.490 192 D N 0.760 121.163 120.400 0.004 0.000 2.399 192 D HA 0.196 4.835 4.640 -0.000 0.000 0.241 192 D C 1.341 177.661 176.300 0.033 0.000 1.133 192 D CA 0.369 54.381 54.000 0.020 0.000 0.890 192 D CB 0.891 41.707 40.800 0.027 0.000 1.201 192 D HN 0.510 nan 8.370 nan 0.000 0.432 193 T N 0.699 115.280 114.554 0.046 0.000 2.788 193 T HA -0.196 4.154 4.350 -0.000 0.000 0.268 193 T C 1.383 176.122 174.700 0.065 0.000 1.044 193 T CA 1.516 63.655 62.100 0.064 0.000 1.139 193 T CB -0.158 68.763 68.868 0.088 0.000 0.867 193 T HN 0.468 nan 8.240 nan 0.000 0.454 194 D N 0.192 120.626 120.400 0.056 0.000 2.117 194 D HA -0.085 4.555 4.640 -0.000 0.000 0.198 194 D C 2.134 178.471 176.300 0.060 0.000 0.982 194 D CA 1.320 55.351 54.000 0.052 0.000 0.828 194 D CB -0.084 40.739 40.800 0.039 0.000 0.967 194 D HN 0.262 nan 8.370 nan 0.000 0.464 195 T N -0.649 113.952 114.554 0.078 0.000 2.821 195 T HA -0.105 4.245 4.350 -0.000 0.000 0.267 195 T C 2.054 176.875 174.700 0.202 0.000 1.046 195 T CA 1.098 63.281 62.100 0.139 0.000 1.139 195 T CB -0.288 68.663 68.868 0.138 0.000 0.871 195 T HN -0.001 nan 8.240 nan 0.000 0.454 196 V N 1.826 121.816 119.914 0.127 0.000 2.261 196 V HA -0.155 3.965 4.120 -0.000 0.000 0.246 196 V C 2.942 179.129 176.094 0.155 0.000 1.047 196 V CA 1.701 64.070 62.300 0.115 0.000 1.015 196 V CB -1.306 30.531 31.823 0.023 0.000 0.642 196 V HN 0.521 nan 8.190 nan 0.000 0.446 197 A N 0.324 123.218 122.820 0.122 0.000 1.883 197 A HA -0.263 4.057 4.320 -0.000 0.000 0.217 197 A C 2.544 180.184 177.584 0.093 0.000 1.186 197 A CA 2.969 55.080 52.037 0.123 0.000 0.624 197 A CB -0.819 18.238 19.000 0.095 0.000 0.822 197 A HN 0.523 nan 8.150 nan 0.000 0.444 198 R N -0.706 119.816 120.500 0.037 0.000 2.083 198 R HA -0.198 4.142 4.340 -0.000 0.000 0.237 198 R C 2.136 178.382 176.300 -0.090 0.000 1.137 198 R CA 2.104 58.166 56.100 -0.063 0.000 0.951 198 R CB -1.787 28.418 30.300 -0.158 0.000 0.851 198 R HN 0.862 nan 8.270 nan 0.000 0.434 199 H N -2.307 116.807 119.070 0.074 0.000 2.363 199 H HA -0.015 4.541 4.556 -0.000 0.000 0.301 199 H C 1.951 177.349 175.328 0.117 0.000 1.074 199 H CA 1.621 57.717 56.048 0.079 0.000 1.354 199 H CB -0.191 29.618 29.762 0.078 0.000 1.397 199 H HN 0.515 nan 8.280 nan 0.000 0.516 200 Y N 1.567 121.943 120.300 0.126 0.000 2.373 200 Y HA -0.033 4.517 4.550 -0.000 0.000 0.293 200 Y C 2.645 178.570 175.900 0.041 0.000 1.129 200 Y CA 0.832 58.973 58.100 0.069 0.000 1.226 200 Y CB -0.398 38.095 38.460 0.056 0.000 1.000 200 Y HN 0.173 nan 8.280 nan 0.000 0.549 201 G N 0.100 108.985 108.800 0.142 0.000 2.505 201 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.220 201 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.220 201 G C 1.798 176.690 174.900 -0.013 0.000 1.145 201 G CA 1.227 46.358 45.100 0.052 0.000 0.761 201 G HN 0.336 nan 8.290 nan 0.000 0.571 202 R N 0.440 120.930 120.500 -0.018 0.000 2.081 202 R HA 0.052 4.391 4.340 -0.000 0.000 0.235 202 R C 3.046 179.300 176.300 -0.076 0.000 1.131 202 R CA 1.237 57.315 56.100 -0.036 0.000 0.960 202 R CB -0.381 29.910 30.300 -0.015 0.000 0.856 202 R HN 0.364 nan 8.270 nan 0.000 0.436 203 A N 0.275 123.011 122.820 -0.141 0.000 1.933 203 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 203 A C 2.273 179.738 177.584 -0.199 0.000 1.175 203 A CA 1.486 53.388 52.037 -0.224 0.000 0.628 203 A CB -0.381 18.344 19.000 -0.457 0.000 0.814 203 A HN 0.134 nan 8.150 nan 0.000 0.444 204 V N -0.723 119.083 119.914 -0.179 0.000 2.346 204 V HA -0.199 3.921 4.120 -0.000 0.000 0.244 204 V C 2.615 178.669 176.094 -0.066 0.000 1.037 204 V CA 1.992 64.224 62.300 -0.113 0.000 1.029 204 V CB -0.751 31.031 31.823 -0.068 0.000 0.663 204 V HN 0.606 nan 8.190 nan 0.000 0.454 205 Q N 0.949 120.719 119.800 -0.050 0.000 2.156 205 Q HA -0.255 4.085 4.340 -0.000 0.000 0.211 205 Q C 2.099 178.077 176.000 -0.037 0.000 0.995 205 Q CA 2.445 58.227 55.803 -0.034 0.000 0.877 205 Q CB -0.698 28.024 28.738 -0.027 0.000 0.920 205 Q HN 0.632 nan 8.270 nan 0.000 0.416 206 A N -0.322 122.469 122.820 -0.048 0.000 1.969 206 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 206 A C 1.886 179.446 177.584 -0.041 0.000 1.169 206 A CA 1.352 53.363 52.037 -0.043 0.000 0.635 206 A CB -0.497 18.474 19.000 -0.049 0.000 0.810 206 A HN 0.435 nan 8.150 nan 0.000 0.445 207 I N -0.206 120.335 120.570 -0.048 0.000 2.286 207 I HA -0.139 4.030 4.170 -0.000 0.000 0.245 207 I C 2.480 178.579 176.117 -0.029 0.000 1.104 207 I CA 1.011 62.287 61.300 -0.040 0.000 1.397 207 I CB -1.428 36.545 38.000 -0.045 0.000 1.072 207 I HN 0.124 nan 8.210 nan 0.000 0.417 208 V N 1.581 121.479 119.914 -0.028 0.000 2.252 208 V HA -0.291 3.829 4.120 -0.000 0.000 0.249 208 V C 2.696 178.780 176.094 -0.016 0.000 1.056 208 V CA 2.710 64.999 62.300 -0.019 0.000 1.022 208 V CB -1.427 30.387 31.823 -0.016 0.000 0.641 208 V HN 0.593 nan 8.190 nan 0.000 0.445 209 T N -2.915 111.628 114.554 -0.018 0.000 3.055 209 T HA -0.057 4.293 4.350 -0.000 0.000 0.265 209 T C 0.880 175.572 174.700 -0.014 0.000 1.111 209 T CA 0.481 62.572 62.100 -0.014 0.000 1.118 209 T CB -0.288 68.571 68.868 -0.015 0.000 0.909 209 T HN 0.446 nan 8.240 nan 0.000 0.501 210 D N 0.000 120.390 120.400 -0.017 0.000 6.856 210 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 210 D CA 0.000 53.991 54.000 -0.016 0.000 0.868 210 D CB 0.000 40.788 40.800 -0.019 0.000 0.688 210 D HN 0.000 nan 8.370 nan 0.000 0.683