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 3mkp_1_D DATA FIRST_RESID 40 DATA SEQUENCE HEFKKSAKTT LIKIDPALKI KTKKVNTADQ cANRcTRNKG LPFTcKAFVF DATA SEQUENCE DKARKQcLWF PFNSMSSGVK KEFGHEFDLY ENKDYIRNcI IGEGESYKGT DATA SEQUENCE VSITKSGIKc QPWSSMIPHE HSFLPSSYRG KDLQENYcRN PRGEEGGPWc DATA SEQUENCE FTSNPEVRYE VcDIPQcSE 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 40 H HA 0.000 nan 4.556 nan 0.000 0.296 40 H C 0.000 175.536 175.328 0.346 0.000 0.993 40 H CA 0.000 56.199 56.048 0.252 0.000 1.023 40 H CB 0.000 29.858 29.762 0.160 0.000 1.292 41 E N 1.030 121.475 120.200 0.408 0.000 2.467 41 E HA 0.343 4.693 4.350 -0.000 0.000 0.321 41 E C -1.209 175.454 176.600 0.105 0.000 1.388 41 E CA -0.232 56.305 56.400 0.229 0.000 1.508 41 E CB -1.416 28.354 29.700 0.116 0.000 1.250 41 E HN 0.701 nan 8.360 nan 0.000 0.500 42 F N 0.382 120.407 119.950 0.125 0.000 2.915 42 F HA 0.176 4.703 4.527 -0.000 0.000 0.350 42 F C 0.414 176.288 175.800 0.123 0.000 1.248 42 F CA -0.795 57.286 58.000 0.134 0.000 1.084 42 F CB 1.455 40.572 39.000 0.195 0.000 1.391 42 F HN -0.199 nan 8.300 nan 0.000 0.548 43 K N 4.698 125.178 120.400 0.133 0.000 2.351 43 K HA 0.070 4.390 4.320 -0.000 0.000 0.287 43 K C 0.230 176.881 176.600 0.085 0.000 1.068 43 K CA -0.038 56.299 56.287 0.082 0.000 0.998 43 K CB 0.462 32.904 32.500 -0.097 0.000 0.968 43 K HN 0.604 nan 8.250 nan 0.000 0.464 44 K N 1.953 122.395 120.400 0.071 0.000 2.202 44 K HA 0.126 4.446 4.320 -0.000 0.000 0.264 44 K C -0.954 175.551 176.600 -0.158 0.000 1.010 44 K CA -0.245 55.933 56.287 -0.181 0.000 0.940 44 K CB 0.852 33.211 32.500 -0.235 0.000 0.983 44 K HN 0.381 nan 8.250 nan 0.000 0.475 45 S N 1.387 116.929 115.700 -0.263 0.000 2.733 45 S HA 0.377 4.847 4.470 -0.000 0.000 0.294 45 S C -1.051 173.471 174.600 -0.131 0.000 1.149 45 S CA -0.828 57.292 58.200 -0.133 0.000 1.034 45 S CB 1.675 64.828 63.200 -0.078 0.000 1.015 45 S HN 0.746 nan 8.310 nan 0.000 0.486 46 A N 2.976 125.759 122.820 -0.061 0.000 2.450 46 A HA 0.551 4.871 4.320 -0.000 0.000 0.255 46 A C 0.537 178.123 177.584 0.004 0.000 1.096 46 A CA -0.122 51.902 52.037 -0.023 0.000 0.778 46 A CB -0.322 18.690 19.000 0.020 0.000 1.031 46 A HN 0.936 nan 8.150 nan 0.000 0.494 47 K N 0.186 120.579 120.400 -0.011 0.000 3.125 47 K HA -0.133 4.187 4.320 -0.000 0.000 0.268 47 K C -0.466 176.084 176.600 -0.083 0.000 1.078 47 K CA 1.345 57.571 56.287 -0.101 0.000 0.775 47 K CB -2.140 30.259 32.500 -0.168 0.000 1.253 47 K HN 0.816 nan 8.250 nan 0.000 0.486 48 T N -0.783 113.775 114.554 0.007 0.000 2.916 48 T HA 0.470 4.819 4.350 -0.000 0.000 0.298 48 T C -0.501 174.189 174.700 -0.017 0.000 1.031 48 T CA -0.682 61.417 62.100 -0.000 0.000 0.993 48 T CB 2.427 71.292 68.868 -0.006 0.000 1.045 48 T HN 0.117 nan 8.240 nan 0.000 0.454 49 T N 1.685 116.155 114.554 -0.140 0.000 2.907 49 T HA 0.804 5.154 4.350 -0.000 0.000 0.290 49 T C -1.243 173.337 174.700 -0.201 0.000 1.066 49 T CA -0.656 61.269 62.100 -0.292 0.000 1.012 49 T CB 0.815 69.136 68.868 -0.912 0.000 1.184 49 T HN 0.415 nan 8.240 nan 0.000 0.522 50 L N 2.248 123.339 121.223 -0.219 0.000 2.330 50 L HA 0.713 5.053 4.340 -0.000 0.000 0.271 50 L C -0.824 175.875 176.870 -0.285 0.000 1.013 50 L CA -0.976 53.686 54.840 -0.295 0.000 0.816 50 L CB 1.698 43.487 42.059 -0.451 0.000 1.287 50 L HN 0.545 nan 8.230 nan 0.000 0.435 51 I N 0.862 121.259 120.570 -0.289 0.000 2.545 51 I HA 0.279 4.449 4.170 -0.000 0.000 0.292 51 I C -0.520 175.404 176.117 -0.321 0.000 1.040 51 I CA -0.820 60.341 61.300 -0.232 0.000 1.068 51 I CB 1.895 39.801 38.000 -0.157 0.000 1.251 51 I HN 0.495 nan 8.210 nan 0.000 0.424 52 K N 5.398 125.646 120.400 -0.252 0.000 2.155 52 K HA 0.498 4.818 4.320 -0.000 0.000 0.240 52 K C 0.035 176.524 176.600 -0.186 0.000 1.193 52 K CA -0.204 55.918 56.287 -0.275 0.000 1.104 52 K CB -0.369 32.050 32.500 -0.134 0.000 1.558 52 K HN 0.643 nan 8.250 nan 0.000 0.313 53 I N 1.390 121.837 120.570 -0.205 0.000 2.471 53 I HA 0.309 4.478 4.170 -0.000 0.000 0.294 53 I C 0.716 176.757 176.117 -0.125 0.000 1.123 53 I CA 0.752 61.967 61.300 -0.141 0.000 1.336 53 I CB -1.682 nan 38.000 nan 0.000 1.430 53 I HN 0.885 nan 8.210 nan 0.000 0.533 54 D N 2.743 123.088 120.400 -0.091 0.000 3.094 54 D HA 0.279 4.919 4.640 -0.000 0.000 0.238 54 D C -1.192 175.066 176.300 -0.071 0.000 1.017 54 D CA 0.243 54.200 54.000 -0.072 0.000 0.908 54 D CB -2.322 nan 40.800 nan 0.000 0.981 54 D HN 1.849 nan 8.370 nan 0.000 0.423 55 P HA 0.754 nan 4.420 nan 0.000 0.225 55 P C 1.245 178.537 177.300 -0.014 0.000 1.768 55 P CA 1.823 64.902 63.100 -0.036 0.000 0.943 55 P CB -0.288 nan 31.700 nan 0.000 1.936 56 A N 0.743 123.553 122.820 -0.018 0.000 2.178 56 A HA 0.275 4.595 4.320 -0.000 0.000 0.211 56 A C 1.187 178.777 177.584 0.011 0.000 1.157 56 A CA 0.323 52.359 52.037 -0.001 0.000 0.780 56 A CB -0.286 nan 19.000 nan 0.000 0.828 56 A HN 0.471 nan 8.150 nan 0.000 0.476 57 L N -0.370 120.859 121.223 0.008 0.000 2.468 57 L HA 0.267 4.607 4.340 -0.000 0.000 0.253 57 L C -0.126 176.783 176.870 0.065 0.000 1.237 57 L CA -0.076 54.794 54.840 0.049 0.000 0.823 57 L CB 0.250 42.354 42.059 0.076 0.000 1.124 57 L HN 0.166 nan 8.230 nan 0.000 0.504 58 K N 0.996 121.419 120.400 0.038 0.000 2.422 58 K HA 0.751 5.070 4.320 -0.000 0.000 0.251 58 K C -1.326 175.214 176.600 -0.100 0.000 0.933 58 K CA -0.365 55.901 56.287 -0.036 0.000 0.798 58 K CB 2.412 34.856 32.500 -0.092 0.000 1.238 58 K HN 0.322 nan 8.250 nan 0.000 0.428 59 I N 1.708 122.312 120.570 0.058 0.000 2.569 59 I HA 0.336 4.506 4.170 -0.000 0.000 0.290 59 I C -1.023 175.235 176.117 0.234 0.000 1.088 59 I CA -0.964 60.421 61.300 0.142 0.000 1.047 59 I CB 2.253 40.395 38.000 0.238 0.000 1.237 59 I HN 0.440 nan 8.210 nan 0.000 0.421 60 K N 3.730 124.354 120.400 0.374 0.000 2.156 60 K HA 0.761 5.081 4.320 -0.000 0.000 0.254 60 K C -0.701 176.150 176.600 0.419 0.000 0.950 60 K CA -0.286 56.247 56.287 0.410 0.000 0.849 60 K CB 1.612 34.379 32.500 0.445 0.000 1.100 60 K HN 0.700 nan 8.250 nan 0.000 0.434 61 T N -1.067 113.683 114.554 0.327 0.000 2.903 61 T HA 0.868 5.218 4.350 -0.000 0.000 0.299 61 T C -1.099 173.739 174.700 0.231 0.000 1.093 61 T CA -0.975 61.208 62.100 0.139 0.000 1.002 61 T CB 1.584 70.474 68.868 0.038 0.000 1.127 61 T HN 0.564 nan 8.240 nan 0.000 0.488 62 K N 1.332 121.775 120.400 0.071 0.000 2.523 62 K HA 0.640 4.960 4.320 -0.000 0.000 0.257 62 K C -0.778 175.820 176.600 -0.003 0.000 0.932 62 K CA -1.125 55.235 56.287 0.122 0.000 0.812 62 K CB 1.261 33.958 32.500 0.328 0.000 1.326 62 K HN 0.686 nan 8.250 nan 0.000 0.433 63 K N 2.273 122.682 120.400 0.016 0.000 2.336 63 K HA 0.442 4.762 4.320 -0.000 0.000 0.290 63 K C 0.470 177.082 176.600 0.020 0.000 1.067 63 K CA 0.305 56.589 56.287 -0.005 0.000 0.962 63 K CB 0.007 32.508 32.500 0.001 0.000 1.008 63 K HN 0.738 nan 8.250 nan 0.000 0.467 64 V N 2.366 122.296 119.914 0.027 0.000 3.406 64 V HA 0.202 4.322 4.120 -0.000 0.000 0.305 64 V C 0.716 176.867 176.094 0.094 0.000 1.136 64 V CA -0.414 61.929 62.300 0.072 0.000 1.011 64 V CB 0.750 32.635 31.823 0.104 0.000 1.221 64 V HN 0.673 nan 8.190 nan 0.000 0.454 65 N N -0.976 117.778 118.700 0.091 0.000 2.516 65 N HA 0.199 4.939 4.740 -0.000 0.000 0.197 65 N C 0.208 175.790 175.510 0.120 0.000 1.064 65 N CA 0.868 53.973 53.050 0.092 0.000 0.866 65 N CB 0.704 39.212 38.487 0.036 0.000 1.255 65 N HN 0.894 nan 8.380 nan 0.000 0.447 66 T N -2.496 112.063 114.554 0.007 0.000 2.887 66 T HA 0.659 5.009 4.350 -0.000 0.000 0.288 66 T C 0.697 175.086 174.700 -0.518 0.000 1.021 66 T CA -0.881 61.091 62.100 -0.215 0.000 1.000 66 T CB 2.108 70.868 68.868 -0.181 0.000 1.034 66 T HN 0.027 nan 8.240 nan 0.000 0.467 67 A N 0.584 122.724 122.820 -1.134 0.000 2.172 67 A HA 0.206 4.525 4.320 -0.000 0.000 0.216 67 A C 2.083 179.284 177.584 -0.639 0.000 1.154 67 A CA 1.640 52.981 52.037 -1.160 0.000 0.701 67 A CB -1.606 16.626 19.000 -1.281 0.000 0.789 67 A HN 1.098 nan 8.150 nan 0.000 0.465 68 D N -0.824 119.309 120.400 -0.445 0.000 2.219 68 D HA -0.157 4.483 4.640 -0.000 0.000 0.205 68 D C 1.993 178.141 176.300 -0.254 0.000 0.970 68 D CA 1.333 55.155 54.000 -0.298 0.000 0.851 68 D CB -0.464 40.217 40.800 -0.197 0.000 0.943 68 D HN 0.699 nan 8.370 nan 0.000 0.488 69 Q N -0.871 118.789 119.800 -0.232 0.000 2.083 69 Q HA -0.064 4.276 4.340 -0.000 0.000 0.198 69 Q C 2.594 178.502 176.000 -0.153 0.000 0.969 69 Q CA 1.342 57.062 55.803 -0.139 0.000 0.838 69 Q CB -0.155 28.550 28.738 -0.054 0.000 0.900 69 Q HN 0.755 nan 8.270 nan 0.000 0.436 70 c N 0.193 118.579 118.600 -0.357 0.000 2.413 70 c HA -0.121 4.448 4.570 -0.000 0.000 0.276 70 c C 2.761 176.316 174.090 -0.891 0.000 1.248 70 c CA 0.778 56.728 56.329 -0.632 0.000 1.742 70 c CB -1.274 40.436 42.510 -1.334 0.000 2.017 70 c HN 0.572 nan 8.230 nan 0.000 0.481 71 A N 0.915 123.163 122.820 -0.954 0.000 1.929 71 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 71 A C 2.056 179.533 177.584 -0.177 0.000 1.176 71 A CA 1.503 53.207 52.037 -0.555 0.000 0.628 71 A CB -0.736 17.977 19.000 -0.478 0.000 0.816 71 A HN 0.725 nan 8.150 nan 0.000 0.444 72 N N -0.693 117.910 118.700 -0.162 0.000 2.018 72 N HA -0.203 4.537 4.740 -0.000 0.000 0.196 72 N C 2.091 177.565 175.510 -0.060 0.000 1.043 72 N CA 1.658 54.663 53.050 -0.075 0.000 0.856 72 N CB -0.195 38.242 38.487 -0.083 0.000 1.042 72 N HN 0.465 nan 8.380 nan 0.000 0.423 73 R N 0.548 120.988 120.500 -0.100 0.000 2.115 73 R HA -0.040 4.300 4.340 -0.000 0.000 0.226 73 R C 2.596 178.751 176.300 -0.241 0.000 1.100 73 R CA 0.672 56.639 56.100 -0.222 0.000 0.980 73 R CB -0.413 29.638 30.300 -0.415 0.000 0.875 73 R HN 0.312 nan 8.270 nan 0.000 0.445 74 c N 0.198 118.746 118.600 -0.087 0.000 2.413 74 c HA -0.109 4.461 4.570 -0.000 0.000 0.277 74 c C 2.511 176.685 174.090 0.140 0.000 1.228 74 c CA 1.735 58.116 56.329 0.086 0.000 1.731 74 c CB -0.896 41.915 42.510 0.502 0.000 2.042 74 c HN 0.543 nan 8.230 nan 0.000 0.468 75 T N 0.349 115.035 114.554 0.220 0.000 2.737 75 T HA -0.181 4.169 4.350 -0.000 0.000 0.269 75 T C 1.941 176.680 174.700 0.066 0.000 1.040 75 T CA 1.594 63.805 62.100 0.185 0.000 1.142 75 T CB -0.298 68.697 68.868 0.212 0.000 0.861 75 T HN 0.629 nan 8.240 nan 0.000 0.456 76 R N 0.568 121.067 120.500 -0.002 0.000 2.100 76 R HA 0.130 4.470 4.340 -0.000 0.000 0.220 76 R C 0.851 177.099 176.300 -0.087 0.000 1.091 76 R CA 0.534 56.606 56.100 -0.048 0.000 0.986 76 R CB -0.254 30.001 30.300 -0.075 0.000 0.888 76 R HN 0.395 nan 8.270 nan 0.000 0.444 77 N N -0.165 118.448 118.700 -0.145 0.000 2.746 77 N HA -0.178 4.562 4.740 -0.000 0.000 0.250 77 N C -1.152 174.231 175.510 -0.213 0.000 1.055 77 N CA 0.807 53.740 53.050 -0.196 0.000 0.699 77 N CB -0.547 37.871 38.487 -0.115 0.000 0.919 77 N HN 0.295 nan 8.380 nan 0.000 0.548 78 K N 0.302 120.553 120.400 -0.247 0.000 2.207 78 K HA 0.716 5.036 4.320 -0.000 0.000 0.255 78 K C 1.158 177.594 176.600 -0.274 0.000 0.941 78 K CA -0.105 56.052 56.287 -0.216 0.000 0.825 78 K CB 1.198 nan 32.500 nan 0.000 1.119 78 K HN 0.952 nan 8.250 nan 0.000 0.430 79 G N 0.548 109.214 108.800 -0.223 0.000 2.249 79 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.273 79 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.273 79 G C -0.070 174.653 174.900 -0.295 0.000 1.036 79 G CA 0.560 45.528 45.100 -0.219 0.000 0.824 79 G HN 0.755 nan 8.290 nan 0.000 0.504 80 L N 0.242 121.240 121.223 -0.375 0.000 2.343 80 L HA 0.376 4.716 4.340 -0.000 0.000 0.278 80 L C -1.299 175.287 176.870 -0.474 0.000 0.996 80 L CA -2.154 52.331 54.840 -0.593 0.000 0.831 80 L CB 2.196 43.691 42.059 -0.940 0.000 1.232 80 L HN -0.083 nan 8.230 nan 0.000 0.413 81 P HA 0.026 nan 4.420 nan 0.000 0.263 81 P C -0.759 176.623 177.300 0.136 0.000 1.386 81 P CA 0.447 63.542 63.100 -0.010 0.000 0.797 81 P CB -0.486 31.294 31.700 0.134 0.000 1.381 82 F N -4.443 115.493 119.950 -0.025 0.000 2.858 82 F HA 0.452 4.979 4.527 -0.000 0.000 0.319 82 F C -0.941 174.834 175.800 -0.041 0.000 1.166 82 F CA -1.303 56.683 58.000 -0.023 0.000 0.899 82 F CB 0.015 39.007 39.000 -0.013 0.000 1.332 82 F HN -0.465 nan 8.300 nan 0.000 0.461 83 T N 1.131 115.802 114.554 0.195 0.000 2.737 83 T HA 0.244 4.594 4.350 -0.000 0.000 0.296 83 T C -0.230 174.579 174.700 0.182 0.000 0.922 83 T CA -0.321 61.824 62.100 0.075 0.000 1.079 83 T CB 0.374 69.247 68.868 0.009 0.000 0.892 83 T HN 0.890 nan 8.240 nan 0.000 0.514 84 c N 4.896 123.557 118.600 0.102 0.000 2.651 84 c HA 0.195 4.765 4.570 -0.000 0.000 0.410 84 c C 1.435 175.609 174.090 0.139 0.000 1.372 84 c CA -0.133 56.338 56.329 0.237 0.000 1.707 84 c CB -1.148 41.455 42.510 0.154 0.000 2.501 84 c HN 0.972 nan 8.230 nan 0.000 0.598 85 K N 3.562 124.023 120.400 0.101 0.000 2.391 85 K HA 0.446 4.766 4.320 -0.000 0.000 0.197 85 K C 0.225 176.933 176.600 0.179 0.000 1.087 85 K CA 0.400 56.689 56.287 0.003 0.000 1.012 85 K CB 0.575 32.945 32.500 -0.216 0.000 0.925 85 K HN 0.753 nan 8.250 nan 0.000 0.547 86 A N 1.078 124.091 122.820 0.323 0.000 2.549 86 A HA 0.560 4.880 4.320 -0.000 0.000 0.291 86 A C -1.845 176.043 177.584 0.507 0.000 1.034 86 A CA -0.985 51.309 52.037 0.428 0.000 0.655 86 A CB 0.556 19.751 19.000 0.326 0.000 1.299 86 A HN 0.165 nan 8.150 nan 0.000 0.427 87 F N -0.880 119.291 119.950 0.369 0.000 2.643 87 F HA 0.885 5.412 4.527 -0.000 0.000 0.314 87 F C -1.071 174.850 175.800 0.202 0.000 1.096 87 F CA -1.232 56.768 58.000 -0.000 0.000 0.953 87 F CB 1.120 40.015 39.000 -0.175 0.000 1.345 87 F HN 0.478 nan 8.300 nan 0.000 0.468 88 V N 1.568 121.651 119.914 0.282 0.000 2.769 88 V HA 0.470 4.590 4.120 -0.000 0.000 0.312 88 V C -1.361 175.040 176.094 0.511 0.000 1.058 88 V CA -0.706 61.832 62.300 0.396 0.000 0.952 88 V CB 1.931 33.932 31.823 0.297 0.000 1.019 88 V HN 0.743 nan 8.190 nan 0.000 0.445 89 F N 2.552 122.749 119.950 0.413 0.000 2.402 89 F HA 0.461 4.988 4.527 -0.000 0.000 0.355 89 F C 0.072 176.024 175.800 0.254 0.000 1.123 89 F CA -0.902 57.256 58.000 0.262 0.000 1.021 89 F CB 1.146 40.295 39.000 0.248 0.000 1.160 89 F HN 0.540 nan 8.300 nan 0.000 0.451 90 D N 6.013 126.228 120.400 -0.309 0.000 2.374 90 D HA 0.055 4.695 4.640 -0.000 0.000 0.240 90 D C 0.094 175.927 176.300 -0.778 0.000 1.229 90 D CA -0.094 53.671 54.000 -0.392 0.000 0.895 90 D CB 0.586 41.239 40.800 -0.244 0.000 1.046 90 D HN 0.663 nan 8.370 nan 0.000 0.498 91 K N 2.394 122.515 120.400 -0.466 0.000 3.041 91 K HA 0.489 4.809 4.320 -0.000 0.000 0.243 91 K C 0.370 176.858 176.600 -0.186 0.000 1.167 91 K CA -0.535 55.597 56.287 -0.260 0.000 1.235 91 K CB 0.722 33.316 32.500 0.156 0.000 1.205 91 K HN 0.157 nan 8.250 nan 0.000 0.448 92 A N 0.742 123.402 122.820 -0.267 0.000 1.827 92 A HA 0.176 4.496 4.320 -0.000 0.000 0.196 92 A C 1.679 179.156 177.584 -0.178 0.000 1.833 92 A CA -0.403 51.521 52.037 -0.189 0.000 1.363 92 A CB 0.349 19.227 19.000 -0.202 0.000 1.439 92 A HN 0.272 nan 8.150 nan 0.000 0.391 93 R N -0.491 119.870 120.500 -0.232 0.000 2.334 93 R HA 0.174 4.514 4.340 -0.000 0.000 0.216 93 R C -0.289 175.892 176.300 -0.198 0.000 0.905 93 R CA 0.324 56.317 56.100 -0.179 0.000 1.064 93 R CB 0.119 30.327 30.300 -0.152 0.000 1.046 93 R HN 0.279 nan 8.270 nan 0.000 0.508 94 K N 1.516 121.732 120.400 -0.307 0.000 3.619 94 K HA -0.224 4.096 4.320 -0.000 0.000 0.275 94 K C -1.169 175.258 176.600 -0.289 0.000 0.993 94 K CA 0.595 56.706 56.287 -0.293 0.000 0.787 94 K CB -0.902 31.556 32.500 -0.071 0.000 1.431 94 K HN 0.258 nan 8.250 nan 0.000 0.451 95 Q N 0.609 120.097 119.800 -0.520 0.000 2.389 95 Q HA 0.538 4.878 4.340 -0.000 0.000 0.277 95 Q C -1.061 174.770 176.000 -0.281 0.000 1.082 95 Q CA -1.011 54.618 55.803 -0.291 0.000 0.810 95 Q CB 1.695 30.314 28.738 -0.198 0.000 1.374 95 Q HN 0.443 nan 8.270 nan 0.000 0.422 96 c N 2.183 120.585 118.600 -0.329 0.000 2.370 96 c HA 0.665 5.235 4.570 -0.000 0.000 0.354 96 c C -0.740 172.946 174.090 -0.674 0.000 1.218 96 c CA -0.626 55.327 56.329 -0.627 0.000 2.154 96 c CB 0.154 41.842 42.510 -1.370 0.000 2.391 96 c HN 0.660 nan 8.230 nan 0.000 0.540 97 L N 2.848 123.663 121.223 -0.681 0.000 2.462 97 L HA 0.328 4.668 4.340 -0.000 0.000 0.255 97 L C -0.500 175.716 176.870 -1.090 0.000 1.076 97 L CA 0.049 54.490 54.840 -0.666 0.000 0.920 97 L CB 0.186 42.028 42.059 -0.361 0.000 1.214 97 L HN 0.676 nan 8.230 nan 0.000 0.472 98 W N 2.652 123.667 121.300 -0.475 0.000 2.238 98 W HA 0.371 5.031 4.660 -0.000 0.000 0.321 98 W C -0.434 175.813 176.519 -0.453 0.000 1.293 98 W CA -0.254 56.891 57.345 -0.334 0.000 1.204 98 W CB 0.791 30.256 29.460 0.007 0.000 1.167 98 W HN 0.170 nan 8.180 nan 0.000 0.553 99 F N 2.681 122.710 119.950 0.132 0.000 2.563 99 F HA 0.325 4.852 4.527 -0.000 0.000 0.316 99 F C -1.533 173.970 175.800 -0.496 0.000 1.076 99 F CA -3.197 54.447 58.000 -0.593 0.000 0.921 99 F CB 1.095 39.409 39.000 -1.143 0.000 1.209 99 F HN 0.029 nan 8.300 nan 0.000 0.462 100 P HA 0.140 nan 4.420 nan 0.000 0.253 100 P C -0.996 176.198 177.300 -0.176 0.000 1.459 100 P CA 0.370 63.272 63.100 -0.329 0.000 0.908 100 P CB -0.281 31.162 31.700 -0.429 0.000 1.470 101 F N -1.616 118.336 119.950 0.003 0.000 2.923 101 F HA 0.708 5.235 4.527 -0.000 0.000 0.323 101 F C -0.800 175.000 175.800 0.000 0.000 1.189 101 F CA -1.526 56.444 58.000 -0.049 0.000 0.930 101 F CB 0.241 39.169 39.000 -0.120 0.000 1.414 101 F HN -0.205 nan 8.300 nan 0.000 0.496 102 N N -2.117 116.779 118.700 0.326 0.000 3.204 102 N HA 0.393 5.133 4.740 -0.000 0.000 0.285 102 N C -0.191 175.381 175.510 0.103 0.000 1.536 102 N CA -0.342 52.828 53.050 0.201 0.000 0.832 102 N CB 0.719 39.280 38.487 0.123 0.000 1.645 102 N HN 0.435 nan 8.380 nan 0.000 0.586 103 S N -0.149 115.574 115.700 0.038 0.000 2.380 103 S HA -0.241 4.229 4.470 -0.000 0.000 0.229 103 S C 1.324 175.905 174.600 -0.032 0.000 1.050 103 S CA 2.273 60.460 58.200 -0.021 0.000 1.100 103 S CB -0.712 62.473 63.200 -0.025 0.000 0.984 103 S HN 0.647 nan 8.310 nan 0.000 0.434 104 M N 1.866 121.460 119.600 -0.010 0.000 2.696 104 M HA 0.182 4.662 4.480 -0.000 0.000 0.220 104 M C 0.262 176.558 176.300 -0.007 0.000 1.133 104 M CA 0.130 55.422 55.300 -0.013 0.000 1.016 104 M CB -0.398 32.199 32.600 -0.007 0.000 1.740 104 M HN -0.034 nan 8.290 nan 0.000 0.502 105 S N -0.171 115.521 115.700 -0.013 0.000 2.632 105 S HA 0.473 4.942 4.470 -0.000 0.000 0.267 105 S C 0.531 175.083 174.600 -0.081 0.000 1.276 105 S CA -0.970 57.215 58.200 -0.025 0.000 0.998 105 S CB 0.973 64.171 63.200 -0.003 0.000 0.953 105 S HN 0.535 nan 8.310 nan 0.000 0.547 106 S N 0.094 115.748 115.700 -0.076 0.000 2.632 106 S HA 0.602 5.072 4.470 -0.000 0.000 0.271 106 S C 1.120 175.629 174.600 -0.151 0.000 1.260 106 S CA -0.073 58.071 58.200 -0.094 0.000 1.010 106 S CB 0.603 63.767 63.200 -0.060 0.000 0.965 106 S HN 1.675 nan 8.310 nan 0.000 0.534 107 G N -0.434 108.276 108.800 -0.151 0.000 2.166 107 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.260 107 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.260 107 G C -0.022 174.702 174.900 -0.295 0.000 0.986 107 G CA 0.357 45.346 45.100 -0.186 0.000 0.683 107 G HN 1.426 nan 8.290 nan 0.000 0.527 108 V N 0.037 119.752 119.914 -0.331 0.000 2.823 108 V HA 0.887 5.007 4.120 -0.000 0.000 0.312 108 V C -0.138 175.784 176.094 -0.288 0.000 1.072 108 V CA -0.109 61.918 62.300 -0.456 0.000 0.937 108 V CB 1.987 33.372 31.823 -0.729 0.000 1.013 108 V HN 0.721 nan 8.190 nan 0.000 0.430 109 K N 4.386 124.626 120.400 -0.266 0.000 2.466 109 K HA 0.713 5.033 4.320 -0.000 0.000 0.260 109 K C -1.372 175.132 176.600 -0.162 0.000 1.011 109 K CA -1.235 54.947 56.287 -0.174 0.000 0.871 109 K CB 1.730 34.152 32.500 -0.130 0.000 1.404 109 K HN 0.333 nan 8.250 nan 0.000 0.450 110 K N 1.003 121.340 120.400 -0.106 0.000 2.098 110 K HA 0.297 4.616 4.320 -0.000 0.000 0.257 110 K C -0.829 175.737 176.600 -0.058 0.000 0.999 110 K CA -0.464 55.775 56.287 -0.080 0.000 0.924 110 K CB 1.198 33.674 32.500 -0.040 0.000 1.028 110 K HN 0.726 nan 8.250 nan 0.000 0.466 111 E N 0.922 121.094 120.200 -0.046 0.000 2.343 111 E HA 0.201 4.551 4.350 -0.000 0.000 0.278 111 E C -1.491 175.151 176.600 0.070 0.000 0.910 111 E CA -0.711 55.695 56.400 0.010 0.000 0.757 111 E CB 1.541 31.228 29.700 -0.022 0.000 1.218 111 E HN 0.391 nan 8.360 nan 0.000 0.435 112 F N 2.114 122.053 119.950 -0.018 0.000 2.471 112 F HA 0.552 5.079 4.527 -0.000 0.000 0.353 112 F C 0.175 175.997 175.800 0.037 0.000 1.113 112 F CA 0.640 58.635 58.000 -0.009 0.000 1.262 112 F CB 1.015 39.985 39.000 -0.049 0.000 1.146 112 F HN 0.380 nan 8.300 nan 0.000 0.578 113 G N 5.101 113.420 108.800 -0.802 0.000 2.505 113 G HA2 0.157 4.117 3.960 -0.000 0.000 0.292 113 G HA3 0.157 4.117 3.960 -0.000 0.000 0.292 113 G C -0.176 174.286 174.900 -0.729 0.000 1.332 113 G CA -0.638 44.119 45.100 -0.571 0.000 1.286 113 G HN 0.768 nan 8.290 nan 0.000 0.606 114 H N 1.780 120.451 119.070 -0.666 0.000 2.267 114 H HA -0.185 4.371 4.556 -0.000 0.000 0.291 114 H C 2.418 177.594 175.328 -0.253 0.000 1.094 114 H CA 2.019 57.846 56.048 -0.368 0.000 1.227 114 H CB 0.084 29.747 29.762 -0.165 0.000 1.351 114 H HN 0.723 nan 8.280 nan 0.000 0.483 115 E N 1.448 121.534 120.200 -0.189 0.000 2.418 115 E HA -0.095 4.255 4.350 -0.000 0.000 0.197 115 E C 0.016 176.441 176.600 -0.291 0.000 1.026 115 E CA 0.171 56.406 56.400 -0.274 0.000 0.862 115 E CB -0.350 29.104 29.700 -0.412 0.000 0.799 115 E HN 0.151 nan 8.360 nan 0.000 0.518 116 F N 1.541 121.443 119.950 -0.080 0.000 2.371 116 F HA 0.386 4.912 4.527 -0.000 0.000 0.329 116 F C 0.249 176.049 175.800 0.000 0.000 1.107 116 F CA -0.682 57.298 58.000 -0.034 0.000 1.137 116 F CB 0.942 39.907 39.000 -0.059 0.000 1.214 116 F HN -0.231 nan 8.300 nan 0.000 0.536 117 D N 1.857 122.443 120.400 0.311 0.000 2.936 117 D HA 0.291 4.931 4.640 -0.000 0.000 0.238 117 D C -1.383 174.946 176.300 0.049 0.000 1.248 117 D CA -0.421 53.647 54.000 0.112 0.000 0.903 117 D CB 2.348 43.235 40.800 0.145 0.000 1.544 117 D HN 0.242 nan 8.370 nan 0.000 0.543 118 L N 3.103 124.250 121.223 -0.126 0.000 2.350 118 L HA 0.467 4.807 4.340 -0.000 0.000 0.275 118 L C -1.463 175.197 176.870 -0.349 0.000 1.099 118 L CA -0.117 54.668 54.840 -0.090 0.000 0.808 118 L CB 0.424 42.473 42.059 -0.016 0.000 1.149 118 L HN 0.275 nan 8.230 nan 0.000 0.442 119 Y N 2.972 123.140 120.300 -0.219 0.000 2.322 119 Y HA 0.435 4.985 4.550 -0.000 0.000 0.324 119 Y C -0.392 175.535 175.900 0.045 0.000 1.027 119 Y CA -0.795 57.167 58.100 -0.229 0.000 1.179 119 Y CB 1.263 39.223 38.460 -0.833 0.000 1.136 119 Y HN 0.554 nan 8.280 nan 0.000 0.449 120 E N 1.849 122.186 120.200 0.229 0.000 2.204 120 E HA 0.234 4.584 4.350 -0.000 0.000 0.276 120 E C -0.781 175.660 176.600 -0.265 0.000 0.974 120 E CA -1.136 55.309 56.400 0.075 0.000 0.815 120 E CB 1.570 31.282 29.700 0.021 0.000 1.119 120 E HN 0.417 nan 8.360 nan 0.000 0.393 121 N N 2.017 120.491 118.700 -0.376 0.000 2.479 121 N HA 0.024 4.764 4.740 -0.000 0.000 0.285 121 N C 0.282 175.633 175.510 -0.266 0.000 1.075 121 N CA -0.059 52.589 53.050 -0.670 0.000 0.967 121 N CB 1.114 39.377 38.487 -0.372 0.000 1.137 121 N HN 0.376 nan 8.380 nan 0.000 0.472 122 K N 1.604 121.832 120.400 -0.286 0.000 2.147 122 K HA -0.096 4.224 4.320 -0.000 0.000 0.205 122 K C 0.471 176.990 176.600 -0.135 0.000 1.049 122 K CA 1.107 57.297 56.287 -0.162 0.000 0.936 122 K CB 0.158 32.583 32.500 -0.125 0.000 0.722 122 K HN 0.614 nan 8.250 nan 0.000 0.446 123 D N -0.435 119.870 120.400 -0.158 0.000 2.351 123 D HA -0.128 4.512 4.640 -0.000 0.000 0.216 123 D C 0.405 176.371 176.300 -0.556 0.000 0.968 123 D CA 1.180 54.982 54.000 -0.330 0.000 0.899 123 D CB 0.214 40.783 40.800 -0.386 0.000 0.907 123 D HN 0.291 nan 8.370 nan 0.000 0.514 124 Y N -0.329 119.943 120.300 -0.048 0.000 2.660 124 Y HA 0.349 4.899 4.550 -0.000 0.000 0.254 124 Y C 0.366 176.247 175.900 -0.032 0.000 1.176 124 Y CA -0.258 57.830 58.100 -0.021 0.000 1.195 124 Y CB 0.747 39.211 38.460 0.006 0.000 1.190 124 Y HN -0.216 nan 8.280 nan 0.000 0.535 125 I N 1.131 121.707 120.570 0.011 0.000 2.355 125 I HA 0.262 4.432 4.170 -0.000 0.000 0.288 125 I C 0.280 176.377 176.117 -0.034 0.000 0.999 125 I CA -0.942 60.340 61.300 -0.030 0.000 1.163 125 I CB 1.211 39.152 38.000 -0.099 0.000 1.316 125 I HN 0.002 nan 8.210 nan 0.000 0.454 126 R N 5.228 125.725 120.500 -0.006 0.000 2.504 126 R HA -0.077 4.263 4.340 -0.000 0.000 0.291 126 R C 0.550 176.888 176.300 0.065 0.000 0.974 126 R CA 0.289 56.403 56.100 0.024 0.000 1.077 126 R CB 0.351 30.676 30.300 0.041 0.000 0.926 126 R HN 0.723 nan 8.270 nan 0.000 0.407 127 N N 3.380 122.119 118.700 0.064 0.000 2.238 127 N HA 0.017 4.757 4.740 -0.000 0.000 0.222 127 N C -0.405 175.165 175.510 0.100 0.000 1.133 127 N CA -0.435 52.687 53.050 0.121 0.000 0.854 127 N CB -0.204 38.312 38.487 0.049 0.000 1.041 127 N HN 0.506 nan 8.380 nan 0.000 0.510 128 c N -0.603 118.044 118.600 0.078 0.000 3.044 128 c HA 0.873 5.443 4.570 -0.000 0.000 0.315 128 c C 0.279 174.385 174.090 0.027 0.000 1.320 128 c CA -1.656 54.680 56.329 0.011 0.000 1.582 128 c CB 0.473 42.982 42.510 -0.001 0.000 2.039 128 c HN 0.327 nan 8.230 nan 0.000 0.466 129 I N -0.717 119.835 120.570 -0.029 0.000 2.648 129 I HA 0.798 4.968 4.170 -0.000 0.000 0.304 129 I C -0.982 175.138 176.117 0.006 0.000 1.009 129 I CA -0.893 60.403 61.300 -0.006 0.000 1.114 129 I CB 1.321 39.283 38.000 -0.064 0.000 1.293 129 I HN 0.619 nan 8.210 nan 0.000 0.449 130 I N 4.227 124.812 120.570 0.024 0.000 2.404 130 I HA 0.664 4.834 4.170 -0.000 0.000 0.293 130 I C 0.918 177.045 176.117 0.018 0.000 0.992 130 I CA 0.158 61.468 61.300 0.018 0.000 1.149 130 I CB 1.315 39.329 38.000 0.023 0.000 1.315 130 I HN 1.088 nan 8.210 nan 0.000 0.446 131 G N 5.186 113.993 108.800 0.012 0.000 2.556 131 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.283 131 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.283 131 G C 0.562 175.470 174.900 0.012 0.000 1.177 131 G CA -0.061 45.047 45.100 0.013 0.000 0.978 131 G HN 0.564 nan 8.290 nan 0.000 0.554 132 E N 2.240 122.452 120.200 0.021 0.000 2.465 132 E HA 0.325 4.675 4.350 -0.000 0.000 0.191 132 E C 1.794 178.413 176.600 0.031 0.000 1.053 132 E CA 1.333 57.748 56.400 0.024 0.000 0.869 132 E CB 0.025 29.744 29.700 0.032 0.000 0.977 132 E HN 2.044 nan 8.360 nan 0.000 0.483 133 G N 1.741 110.560 108.800 0.032 0.000 2.157 133 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.248 133 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.248 133 G C 0.942 175.889 174.900 0.079 0.000 0.979 133 G CA 0.440 45.570 45.100 0.050 0.000 0.650 133 G HN 0.217 nan 8.290 nan 0.000 0.529 134 E N 0.766 121.003 120.200 0.060 0.000 2.217 134 E HA -0.294 4.056 4.350 -0.000 0.000 0.219 134 E C 2.431 179.059 176.600 0.047 0.000 1.070 134 E CA 2.177 58.609 56.400 0.053 0.000 0.889 134 E CB -0.429 29.299 29.700 0.046 0.000 0.768 134 E HN 1.090 nan 8.360 nan 0.000 0.465 135 S N -0.989 114.745 115.700 0.056 0.000 2.575 135 S HA 0.041 4.511 4.470 -0.000 0.000 0.237 135 S C 0.234 174.865 174.600 0.052 0.000 0.975 135 S CA -0.668 57.553 58.200 0.036 0.000 0.960 135 S CB -0.263 62.953 63.200 0.027 0.000 0.822 135 S HN 0.196 nan 8.310 nan 0.000 0.472 136 Y N 3.140 123.413 120.300 -0.045 0.000 2.544 136 Y HA 0.307 4.857 4.550 -0.000 0.000 0.330 136 Y C 0.718 176.572 175.900 -0.077 0.000 1.136 136 Y CA -0.019 58.048 58.100 -0.055 0.000 1.417 136 Y CB 0.465 38.896 38.460 -0.049 0.000 1.229 136 Y HN 0.129 nan 8.280 nan 0.000 0.532 137 K N 4.732 124.678 120.400 -0.757 0.000 2.644 137 K HA 0.237 4.557 4.320 -0.000 0.000 0.198 137 K C 0.441 176.550 176.600 -0.818 0.000 1.113 137 K CA 0.093 55.990 56.287 -0.649 0.000 1.073 137 K CB 0.762 33.075 32.500 -0.312 0.000 0.811 137 K HN 0.865 nan 8.250 nan 0.000 0.508 138 G N 0.559 108.523 108.800 -1.394 0.000 2.563 138 G HA2 0.076 4.036 3.960 -0.000 0.000 0.283 138 G HA3 0.076 4.036 3.960 -0.000 0.000 0.283 138 G C 0.840 175.332 174.900 -0.680 0.000 1.309 138 G CA -0.089 44.540 45.100 -0.785 0.000 1.022 138 G HN 0.109 nan 8.290 nan 0.000 0.501 139 T N -2.917 111.428 114.554 -0.349 0.000 3.069 139 T HA 0.204 4.554 4.350 -0.000 0.000 0.252 139 T C 0.714 175.471 174.700 0.094 0.000 1.053 139 T CA -0.262 61.611 62.100 -0.377 0.000 0.964 139 T CB 0.002 68.759 68.868 -0.186 0.000 1.005 139 T HN 0.208 nan 8.240 nan 0.000 0.532 140 V N 3.687 123.713 119.914 0.187 0.000 2.617 140 V HA 0.244 4.364 4.120 -0.000 0.000 0.304 140 V C 1.048 177.298 176.094 0.260 0.000 1.040 140 V CA 0.815 63.241 62.300 0.211 0.000 1.149 140 V CB 0.685 32.615 31.823 0.179 0.000 0.914 140 V HN 0.775 nan 8.190 nan 0.000 0.487 141 S N 4.066 119.884 115.700 0.196 0.000 2.977 141 S HA 0.512 4.982 4.470 -0.000 0.000 0.250 141 S C -0.569 174.079 174.600 0.080 0.000 1.005 141 S CA -0.434 57.864 58.200 0.165 0.000 1.081 141 S CB -0.116 63.189 63.200 0.174 0.000 1.018 141 S HN 0.430 nan 8.310 nan 0.000 0.539 142 I N 2.271 122.882 120.570 0.068 0.000 2.608 142 I HA 0.473 4.643 4.170 -0.000 0.000 0.295 142 I C 0.489 176.624 176.117 0.030 0.000 1.049 142 I CA -0.461 60.862 61.300 0.039 0.000 1.063 142 I CB 2.572 40.594 38.000 0.037 0.000 1.248 142 I HN 0.353 nan 8.210 nan 0.000 0.424 143 T N 0.995 115.561 114.554 0.019 0.000 2.810 143 T HA 0.263 4.612 4.350 -0.000 0.000 0.277 143 T C 1.054 175.760 174.700 0.010 0.000 0.973 143 T CA -0.462 61.649 62.100 0.018 0.000 0.949 143 T CB 1.140 70.016 68.868 0.013 0.000 1.075 143 T HN 0.606 nan 8.240 nan 0.000 0.537 144 K N 0.063 120.466 120.400 0.006 0.000 2.063 144 K HA -0.105 4.215 4.320 -0.000 0.000 0.208 144 K C 2.169 178.766 176.600 -0.005 0.000 1.048 144 K CA 1.596 57.882 56.287 -0.002 0.000 0.928 144 K CB -0.543 31.954 32.500 -0.005 0.000 0.713 144 K HN 0.618 nan 8.250 nan 0.000 0.442 145 S N -0.681 115.014 115.700 -0.008 0.000 2.607 145 S HA 0.065 4.535 4.470 -0.000 0.000 0.224 145 S C 0.949 175.547 174.600 -0.003 0.000 0.969 145 S CA 0.671 58.865 58.200 -0.009 0.000 0.927 145 S CB 0.459 63.650 63.200 -0.015 0.000 0.772 145 S HN 0.606 nan 8.310 nan 0.000 0.533 146 G N 1.592 110.393 108.800 0.002 0.000 2.137 146 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.237 146 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.237 146 G C -0.022 174.883 174.900 0.008 0.000 1.002 146 G CA -0.234 44.870 45.100 0.006 0.000 0.702 146 G HN 0.523 nan 8.290 nan 0.000 0.515 147 I N 0.373 120.947 120.570 0.007 0.000 2.428 147 I HA 0.269 4.439 4.170 -0.000 0.000 0.289 147 I C 0.928 177.052 176.117 0.013 0.000 1.019 147 I CA -0.617 60.689 61.300 0.011 0.000 1.351 147 I CB 1.281 39.288 38.000 0.012 0.000 1.412 147 I HN 0.097 nan 8.210 nan 0.000 0.513 148 K N 5.589 125.997 120.400 0.013 0.000 2.368 148 K HA 0.211 4.531 4.320 -0.000 0.000 0.282 148 K C -0.751 175.847 176.600 -0.002 0.000 1.035 148 K CA -0.541 55.751 56.287 0.009 0.000 0.973 148 K CB 0.572 33.078 32.500 0.009 0.000 0.957 148 K HN 0.664 nan 8.250 nan 0.000 0.474 149 c N 3.927 122.513 118.600 -0.022 0.000 2.657 149 c HA 0.015 4.585 4.570 -0.000 0.000 0.420 149 c C 0.645 174.681 174.090 -0.089 0.000 1.323 149 c CA -0.401 55.883 56.329 -0.076 0.000 1.894 149 c CB 0.029 42.462 42.510 -0.128 0.000 2.681 149 c HN 0.793 nan 8.230 nan 0.000 0.613 150 Q N 3.860 123.607 119.800 -0.089 0.000 2.332 150 Q HA 0.167 4.507 4.340 -0.000 0.000 0.263 150 Q C -2.233 173.646 176.000 -0.202 0.000 0.979 150 Q CA -1.000 54.756 55.803 -0.078 0.000 0.885 150 Q CB 0.607 29.361 28.738 0.028 0.000 1.218 150 Q HN 0.448 nan 8.270 nan 0.000 0.405 151 P HA -0.126 nan 4.420 nan 0.000 0.262 151 P C -0.518 176.762 177.300 -0.033 0.000 1.182 151 P CA 0.360 63.408 63.100 -0.086 0.000 0.761 151 P CB 0.239 31.937 31.700 -0.003 0.000 0.795 152 W N 2.175 123.515 121.300 0.068 0.000 2.321 152 W HA -0.219 4.441 4.660 -0.000 0.000 0.306 152 W C 2.461 179.153 176.519 0.288 0.000 1.217 152 W CA 1.964 59.413 57.345 0.174 0.000 1.257 152 W CB -1.499 28.022 29.460 0.102 0.000 1.145 152 W HN 0.364 nan 8.180 nan 0.000 0.509 153 S N -1.110 114.804 115.700 0.356 0.000 2.507 153 S HA -0.028 4.442 4.470 -0.000 0.000 0.235 153 S C 1.057 175.749 174.600 0.153 0.000 0.988 153 S CA 0.572 58.908 58.200 0.227 0.000 0.944 153 S CB -0.404 62.886 63.200 0.149 0.000 0.762 153 S HN 0.048 nan 8.310 nan 0.000 0.526 154 S N 0.282 116.076 115.700 0.156 0.000 2.616 154 S HA 0.520 4.990 4.470 -0.000 0.000 0.277 154 S C 0.621 175.271 174.600 0.084 0.000 1.234 154 S CA -0.750 57.502 58.200 0.087 0.000 1.028 154 S CB 0.617 63.849 63.200 0.054 0.000 0.988 154 S HN 0.294 nan 8.310 nan 0.000 0.522 155 M N 3.478 123.085 119.600 0.012 0.000 2.356 155 M HA 0.400 4.880 4.480 -0.000 0.000 0.262 155 M C -0.664 175.625 176.300 -0.018 0.000 1.097 155 M CA 0.391 55.676 55.300 -0.025 0.000 0.991 155 M CB -0.591 31.976 32.600 -0.056 0.000 1.450 155 M HN 0.476 nan 8.290 nan 0.000 0.495 156 I N 0.613 121.172 120.570 -0.018 0.000 2.498 156 I HA 0.247 4.417 4.170 -0.000 0.000 0.290 156 I C -1.725 174.344 176.117 -0.079 0.000 1.032 156 I CA -1.610 59.654 61.300 -0.060 0.000 1.073 156 I CB 2.808 40.780 38.000 -0.046 0.000 1.251 156 I HN -0.129 nan 8.210 nan 0.000 0.426 157 P HA -0.016 nan 4.420 nan 0.000 0.229 157 P C -0.479 176.579 177.300 -0.404 0.000 1.160 157 P CA 1.024 63.917 63.100 -0.346 0.000 0.777 157 P CB 0.072 31.441 31.700 -0.551 0.000 0.814 158 H N -0.677 118.383 119.070 -0.017 0.000 2.511 158 H HA 0.296 4.852 4.556 -0.000 0.000 0.328 158 H C -0.073 175.202 175.328 -0.088 0.000 1.044 158 H CA -0.778 55.242 56.048 -0.047 0.000 1.212 158 H CB 1.165 30.895 29.762 -0.053 0.000 1.428 158 H HN -0.063 nan 8.280 nan 0.000 0.483 159 E N 4.418 124.647 120.200 0.049 0.000 2.316 159 E HA 0.076 4.425 4.350 -0.000 0.000 0.275 159 E C -0.508 176.091 176.600 -0.002 0.000 1.029 159 E CA -0.355 56.040 56.400 -0.008 0.000 0.871 159 E CB 0.442 30.143 29.700 0.003 0.000 1.022 159 E HN 0.782 nan 8.360 nan 0.000 0.418 160 H N 0.121 119.132 119.070 -0.099 0.000 2.960 160 H HA 0.305 4.861 4.556 -0.000 0.000 0.323 160 H C -0.943 174.469 175.328 0.139 0.000 1.326 160 H CA -0.937 55.105 56.048 -0.009 0.000 1.124 160 H CB 1.156 30.739 29.762 -0.298 0.000 1.853 160 H HN 0.300 nan 8.280 nan 0.000 0.536 161 S N 0.331 116.221 115.700 0.316 0.000 2.650 161 S HA 0.194 4.663 4.470 -0.000 0.000 0.240 161 S C -0.383 174.371 174.600 0.255 0.000 1.007 161 S CA -0.463 57.819 58.200 0.137 0.000 0.984 161 S CB -0.326 62.892 63.200 0.031 0.000 0.910 161 S HN 0.344 nan 8.310 nan 0.000 0.509 162 F N 2.822 123.210 119.950 0.730 0.000 2.619 162 F HA 0.339 4.866 4.527 -0.000 0.000 0.350 162 F C 0.154 176.263 175.800 0.515 0.000 1.259 162 F CA -0.366 58.019 58.000 0.642 0.000 1.204 162 F CB -0.209 39.168 39.000 0.629 0.000 1.556 162 F HN 0.031 nan 8.300 nan 0.000 0.650 163 L N 4.847 126.354 121.223 0.474 0.000 2.307 163 L HA 0.292 4.632 4.340 -0.000 0.000 0.282 163 L C -1.358 175.679 176.870 0.279 0.000 1.051 163 L CA -1.886 53.136 54.840 0.304 0.000 0.804 163 L CB 1.280 43.436 42.059 0.161 0.000 1.197 163 L HN 0.205 nan 8.230 nan 0.000 0.431 164 P HA -0.231 nan 4.420 nan 0.000 0.216 164 P C 1.700 179.060 177.300 0.100 0.000 1.154 164 P CA 1.524 64.702 63.100 0.131 0.000 0.865 164 P CB 0.192 31.946 31.700 0.090 0.000 0.789 165 S N -0.593 115.151 115.700 0.073 0.000 2.400 165 S HA -0.148 4.322 4.470 -0.000 0.000 0.232 165 S C 1.815 176.402 174.600 -0.021 0.000 1.025 165 S CA 1.772 59.987 58.200 0.025 0.000 0.993 165 S CB -1.419 61.791 63.200 0.017 0.000 0.808 165 S HN 0.274 nan 8.310 nan 0.000 0.478 166 S N -1.186 114.492 115.700 -0.036 0.000 2.557 166 S HA 0.339 4.809 4.470 -0.000 0.000 0.223 166 S C -0.214 174.069 174.600 -0.529 0.000 0.969 166 S CA -0.688 57.371 58.200 -0.235 0.000 0.927 166 S CB -0.439 62.606 63.200 -0.259 0.000 0.806 166 S HN 0.563 nan 8.310 nan 0.000 0.489 167 Y N 1.036 121.350 120.300 0.024 0.000 2.555 167 Y HA 0.522 5.072 4.550 -0.000 0.000 0.317 167 Y C 0.289 176.183 175.900 -0.011 0.000 0.928 167 Y CA -1.147 56.964 58.100 0.018 0.000 1.116 167 Y CB 0.226 38.712 38.460 0.044 0.000 1.169 167 Y HN 0.045 nan 8.280 nan 0.000 0.627 168 R N 0.409 120.940 120.500 0.052 0.000 2.570 168 R HA 0.431 4.770 4.340 -0.000 0.000 0.277 168 R C 1.341 177.660 176.300 0.031 0.000 1.039 168 R CA 1.425 57.543 56.100 0.031 0.000 1.065 168 R CB 0.127 30.427 30.300 0.000 0.000 0.964 168 R HN 0.708 nan 8.270 nan 0.000 0.428 169 G N 2.894 111.704 108.800 0.017 0.000 2.225 169 G HA2 -0.264 3.695 3.960 -0.000 0.000 0.254 169 G HA3 -0.264 3.695 3.960 -0.000 0.000 0.254 169 G C 0.651 175.547 174.900 -0.006 0.000 0.988 169 G CA 0.323 45.425 45.100 0.004 0.000 0.625 169 G HN 0.526 nan 8.290 nan 0.000 0.527 170 K N 0.740 121.140 120.400 0.000 0.000 2.444 170 K HA 0.197 4.517 4.320 -0.000 0.000 0.193 170 K C 0.872 177.399 176.600 -0.121 0.000 1.024 170 K CA 0.517 56.779 56.287 -0.042 0.000 1.077 170 K CB -0.045 32.450 32.500 -0.009 0.000 0.833 170 K HN 0.477 nan 8.250 nan 0.000 0.517 171 D N 0.762 121.106 120.400 -0.093 0.000 2.708 171 D HA -0.182 4.458 4.640 -0.000 0.000 0.236 171 D C -0.775 175.426 176.300 -0.164 0.000 1.146 171 D CA 0.251 54.194 54.000 -0.095 0.000 0.662 171 D CB -1.297 39.448 40.800 -0.092 0.000 1.059 171 D HN 0.175 nan 8.370 nan 0.000 0.428 172 L N 0.981 122.042 121.223 -0.270 0.000 2.388 172 L HA 0.077 4.417 4.340 -0.000 0.000 0.252 172 L C 1.079 177.838 176.870 -0.186 0.000 1.357 172 L CA 0.333 54.849 54.840 -0.541 0.000 1.214 172 L CB -0.641 41.062 42.059 -0.593 0.000 1.392 172 L HN 0.281 nan 8.230 nan 0.000 0.432 173 Q N 0.084 119.876 119.800 -0.014 0.000 2.484 173 Q HA 0.545 4.885 4.340 -0.000 0.000 0.285 173 Q C -0.169 175.825 176.000 -0.011 0.000 1.097 173 Q CA -0.961 54.894 55.803 0.087 0.000 0.802 173 Q CB 2.024 30.826 28.738 0.106 0.000 1.444 173 Q HN 0.073 nan 8.270 nan 0.000 0.429 174 E N 1.022 121.154 120.200 -0.113 0.000 3.401 174 E HA -0.271 4.079 4.350 -0.000 0.000 0.352 174 E C -0.223 176.259 176.600 -0.197 0.000 1.523 174 E CA 1.863 58.069 56.400 -0.322 0.000 1.794 174 E CB -1.068 28.092 29.700 -0.899 0.000 1.792 174 E HN 1.109 nan 8.360 nan 0.000 0.471 175 N N 0.649 119.113 118.700 -0.394 0.000 2.497 175 N HA 0.066 4.805 4.740 -0.000 0.000 0.284 175 N C -0.979 174.502 175.510 -0.049 0.000 1.459 175 N CA -0.141 52.792 53.050 -0.196 0.000 0.899 175 N CB -0.233 38.151 38.487 -0.172 0.000 1.316 175 N HN 0.115 nan 8.380 nan 0.000 0.500 176 Y N 0.573 121.029 120.300 0.261 0.000 2.336 176 Y HA 0.235 4.785 4.550 -0.000 0.000 0.331 176 Y C 1.289 177.368 175.900 0.298 0.000 1.211 176 Y CA -1.381 56.849 58.100 0.217 0.000 1.346 176 Y CB 0.513 39.053 38.460 0.133 0.000 1.271 176 Y HN 0.116 nan 8.280 nan 0.000 0.538 177 c N 5.414 124.245 118.600 0.384 0.000 2.653 177 c HA 0.423 4.992 4.570 -0.000 0.000 0.421 177 c C 0.582 174.829 174.090 0.261 0.000 1.334 177 c CA -0.628 55.848 56.329 0.245 0.000 1.885 177 c CB -0.888 41.719 42.510 0.162 0.000 2.645 177 c HN 0.652 nan 8.230 nan 0.000 0.601 178 R N 2.050 122.558 120.500 0.014 0.000 2.781 178 R HA 0.389 4.728 4.340 -0.000 0.000 0.269 178 R C -1.065 175.016 176.300 -0.365 0.000 1.025 178 R CA -0.674 55.331 56.100 -0.158 0.000 0.914 178 R CB 1.307 31.352 30.300 -0.426 0.000 1.236 178 R HN 0.647 nan 8.270 nan 0.000 0.465 179 N N 2.104 120.693 118.700 -0.186 0.000 2.791 179 N HA 0.210 4.950 4.740 -0.000 0.000 0.265 179 N C -1.986 173.499 175.510 -0.042 0.000 1.580 179 N CA -1.740 51.291 53.050 -0.031 0.000 0.809 179 N CB 0.911 39.454 38.487 0.094 0.000 1.178 179 N HN 0.185 nan 8.380 nan 0.000 0.499 180 P HA -0.029 nan 4.420 nan 0.000 0.223 180 P C 0.339 177.674 177.300 0.058 0.000 1.151 180 P CA 0.821 63.821 63.100 -0.166 0.000 0.787 180 P CB 0.448 31.838 31.700 -0.516 0.000 0.788 181 R N -0.763 119.822 120.500 0.140 0.000 2.393 181 R HA 0.332 4.672 4.340 -0.000 0.000 0.244 181 R C 1.245 177.637 176.300 0.154 0.000 0.920 181 R CA 0.394 56.629 56.100 0.226 0.000 1.076 181 R CB -0.443 30.024 30.300 0.279 0.000 1.119 181 R HN 0.043 nan 8.270 nan 0.000 0.524 182 G N 2.244 111.116 108.800 0.121 0.000 2.361 182 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.294 182 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.294 182 G C -0.160 174.789 174.900 0.081 0.000 1.004 182 G CA 0.582 45.737 45.100 0.091 0.000 0.870 182 G HN 0.450 nan 8.290 nan 0.000 0.510 183 E N -0.273 119.981 120.200 0.090 0.000 2.397 183 E HA 0.351 4.700 4.350 -0.000 0.000 0.254 183 E C 0.715 177.335 176.600 0.034 0.000 1.231 183 E CA -0.369 56.061 56.400 0.050 0.000 0.954 183 E CB 0.624 30.336 29.700 0.020 0.000 1.024 183 E HN 0.463 nan 8.360 nan 0.000 0.481 184 E N -0.155 120.051 120.200 0.010 0.000 2.338 184 E HA 0.170 4.520 4.350 -0.000 0.000 0.272 184 E C 0.277 176.872 176.600 -0.008 0.000 1.029 184 E CA 0.551 56.953 56.400 0.004 0.000 0.872 184 E CB 0.528 30.227 29.700 -0.001 0.000 1.015 184 E HN 0.676 nan 8.360 nan 0.000 0.417 185 G N 2.563 111.365 108.800 0.003 0.000 2.380 185 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.197 185 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.197 185 G C 0.594 175.514 174.900 0.033 0.000 1.001 185 G CA -0.045 45.057 45.100 0.003 0.000 0.668 185 G HN 1.456 nan 8.290 nan 0.000 0.483 186 G N -0.269 108.566 108.800 0.059 0.000 2.685 186 G HA2 0.250 4.210 3.960 -0.000 0.000 0.387 186 G HA3 0.250 4.210 3.960 -0.000 0.000 0.387 186 G C -2.569 172.426 174.900 0.159 0.000 1.324 186 G CA 0.021 45.162 45.100 0.068 0.000 0.878 186 G HN 0.838 nan 8.290 nan 0.000 0.527 187 P HA 0.352 nan 4.420 nan 0.000 0.266 187 P C 0.111 177.512 177.300 0.169 0.000 1.195 187 P CA 0.741 63.880 63.100 0.065 0.000 0.768 187 P CB 0.239 31.885 31.700 -0.090 0.000 0.838 188 W N 1.446 122.742 121.300 -0.007 0.000 2.959 188 W HA 0.595 5.255 4.660 -0.000 0.000 0.358 188 W C -1.678 174.814 176.519 -0.046 0.000 1.228 188 W CA -0.947 56.370 57.345 -0.048 0.000 1.183 188 W CB 0.294 29.688 29.460 -0.111 0.000 1.467 188 W HN 0.612 nan 8.180 nan 0.000 0.578 189 c N -1.114 117.506 118.600 0.033 0.000 3.291 189 c HA 0.767 5.337 4.570 -0.000 0.000 0.316 189 c C -0.535 173.369 174.090 -0.311 0.000 1.391 189 c CA -0.987 55.047 56.329 -0.493 0.000 1.394 189 c CB 0.995 43.246 42.510 -0.431 0.000 1.744 189 c HN 0.483 nan 8.230 nan 0.000 0.461 190 F N 1.972 121.672 119.950 -0.416 0.000 2.471 190 F HA 0.498 5.025 4.527 -0.000 0.000 0.353 190 F C 1.464 177.188 175.800 -0.126 0.000 1.113 190 F CA 0.565 58.463 58.000 -0.170 0.000 1.262 190 F CB 0.939 39.812 39.000 -0.212 0.000 1.146 190 F HN 0.871 nan 8.300 nan 0.000 0.578 191 T N -1.684 112.970 114.554 0.168 0.000 2.902 191 T HA 0.318 4.668 4.350 -0.000 0.000 0.283 191 T C 0.848 175.677 174.700 0.215 0.000 1.009 191 T CA -0.321 61.851 62.100 0.120 0.000 1.051 191 T CB 1.427 70.338 68.868 0.071 0.000 0.999 191 T HN 0.617 nan 8.240 nan 0.000 0.474 192 S N 1.602 117.364 115.700 0.104 0.000 2.607 192 S HA 0.018 4.487 4.470 -0.000 0.000 0.224 192 S C 0.741 175.376 174.600 0.058 0.000 0.969 192 S CA -0.379 57.860 58.200 0.065 0.000 0.927 192 S CB -0.646 62.566 63.200 0.019 0.000 0.772 192 S HN 0.788 nan 8.310 nan 0.000 0.533 193 N N 2.953 121.716 118.700 0.104 0.000 2.411 193 N HA 0.280 5.020 4.740 -0.000 0.000 0.259 193 N C -2.173 173.430 175.510 0.155 0.000 1.103 193 N CA -2.264 50.839 53.050 0.087 0.000 0.954 193 N CB 1.395 39.920 38.487 0.064 0.000 1.085 193 N HN -0.042 nan 8.380 nan 0.000 0.485 194 P HA -0.067 nan 4.420 nan 0.000 0.221 194 P C 0.192 177.601 177.300 0.180 0.000 1.145 194 P CA 1.157 64.260 63.100 0.005 0.000 0.795 194 P CB 0.334 32.001 31.700 -0.056 0.000 0.775 195 E N -1.166 119.106 120.200 0.119 0.000 2.502 195 E HA 0.055 4.405 4.350 -0.000 0.000 0.194 195 E C -0.317 176.321 176.600 0.064 0.000 1.062 195 E CA 0.132 56.584 56.400 0.087 0.000 0.867 195 E CB 0.181 29.904 29.700 0.037 0.000 0.888 195 E HN 0.017 nan 8.360 nan 0.000 0.510 196 V N 1.241 121.212 119.914 0.096 0.000 2.443 196 V HA 0.178 4.298 4.120 -0.000 0.000 0.272 196 V C 0.762 176.749 176.094 -0.178 0.000 1.002 196 V CA -0.666 61.606 62.300 -0.047 0.000 0.840 196 V CB 1.264 33.056 31.823 -0.050 0.000 1.042 196 V HN 0.076 nan 8.190 nan 0.000 0.446 197 R N 3.812 124.111 120.500 -0.335 0.000 2.083 197 R HA -0.090 4.250 4.340 -0.000 0.000 0.237 197 R C 0.407 176.576 176.300 -0.219 0.000 1.137 197 R CA 2.137 57.847 56.100 -0.651 0.000 0.951 197 R CB 0.144 30.362 30.300 -0.138 0.000 0.851 197 R HN 0.766 nan 8.270 nan 0.000 0.434 198 Y N -2.903 117.301 120.300 -0.160 0.000 2.638 198 Y HA 0.618 5.168 4.550 0.000 0.000 0.335 198 Y C -1.472 174.361 175.900 -0.113 0.000 1.155 198 Y CA -1.492 56.520 58.100 -0.146 0.000 1.046 198 Y CB 1.195 39.463 38.460 -0.321 0.000 1.303 198 Y HN 0.033 nan 8.280 nan 0.000 0.460 199 E N 1.322 121.558 120.200 0.061 0.000 2.392 199 E HA 0.570 4.919 4.350 -0.000 0.000 0.279 199 E C -1.345 175.357 176.600 0.170 0.000 0.964 199 E CA -1.297 55.117 56.400 0.022 0.000 0.777 199 E CB 2.878 32.548 29.700 -0.050 0.000 1.249 199 E HN 0.938 nan 8.360 nan 0.000 0.449 200 V N 0.027 120.020 119.914 0.132 0.000 2.963 200 V HA 0.272 4.392 4.120 -0.000 0.000 0.306 200 V C 0.273 176.419 176.094 0.087 0.000 1.077 200 V CA -0.593 61.794 62.300 0.144 0.000 1.124 200 V CB 0.283 32.154 31.823 0.079 0.000 0.987 200 V HN 0.696 nan 8.190 nan 0.000 0.487 201 c N 2.796 121.441 118.600 0.075 0.000 2.347 201 c HA 0.416 4.986 4.570 -0.000 0.000 0.366 201 c C 0.737 174.820 174.090 -0.012 0.000 1.241 201 c CA -0.179 56.163 56.329 0.022 0.000 2.360 201 c CB 0.702 43.217 42.510 0.009 0.000 2.290 201 c HN 1.003 nan 8.230 nan 0.000 0.587 202 D N 1.195 121.579 120.400 -0.026 0.000 2.970 202 D HA 0.377 5.017 4.640 -0.000 0.000 0.282 202 D C -0.558 175.704 176.300 -0.062 0.000 1.291 202 D CA 0.077 54.056 54.000 -0.034 0.000 0.967 202 D CB -0.292 40.496 40.800 -0.019 0.000 1.017 202 D HN 0.403 nan 8.370 nan 0.000 0.512 203 I N 3.148 123.654 120.570 -0.108 0.000 2.321 203 I HA 0.255 4.425 4.170 -0.000 0.000 0.291 203 I C -1.711 174.328 176.117 -0.129 0.000 0.998 203 I CA -1.764 59.438 61.300 -0.165 0.000 1.227 203 I CB 1.632 39.415 38.000 -0.361 0.000 1.368 203 I HN 0.034 nan 8.210 nan 0.000 0.466 204 P HA 0.083 nan 4.420 nan 0.000 0.272 204 P C -0.937 176.328 177.300 -0.059 0.000 1.230 204 P CA -0.454 62.610 63.100 -0.060 0.000 0.788 204 P CB 0.619 32.295 31.700 -0.040 0.000 0.949 205 Q N 0.198 119.975 119.800 -0.039 0.000 2.368 205 Q HA 0.098 4.438 4.340 -0.000 0.000 0.237 205 Q C 1.034 177.023 176.000 -0.018 0.000 0.987 205 Q CA -0.043 55.744 55.803 -0.028 0.000 0.896 205 Q CB 0.710 29.436 28.738 -0.019 0.000 1.241 205 Q HN 0.517 nan 8.270 nan 0.000 0.485 206 c N 0.288 118.883 118.600 -0.009 0.000 2.522 206 c HA -0.028 4.542 4.570 -0.000 0.000 0.271 206 c C 1.799 175.888 174.090 -0.003 0.000 1.425 206 c CA 0.514 56.841 56.329 -0.003 0.000 1.751 206 c CB -0.968 41.545 42.510 0.005 0.000 1.775 206 c HN 0.745 nan 8.230 nan 0.000 0.557 207 S N 0.887 116.584 115.700 -0.004 0.000 2.526 207 S HA 0.316 4.786 4.470 -0.000 0.000 0.247 207 S C -0.174 174.422 174.600 -0.005 0.000 1.076 207 S CA -0.475 57.723 58.200 -0.003 0.000 1.105 207 S CB -0.561 62.638 63.200 -0.002 0.000 0.793 207 S HN 0.842 nan 8.310 nan 0.000 0.458 208 E N 0.000 120.196 120.200 -0.007 0.000 2.725 208 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 208 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 208 E CB 0.000 29.694 29.700 -0.011 0.000 0.812 208 E HN 0.000 nan 8.360 nan 0.000 0.440