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 3m9b_1_L DATA FIRST_RESID 52 DATA SEQUENCE SARDIHQLEA RIDSLAARNS KLMETLKEAR QQLLALREEV DRLGQPPSGY DATA SEQUENCE GVLLATHDDD TVDVFTSGRK MRLTCSPNID AASLKKGQTV RLNEALTVVE DATA SEQUENCE AGTFEAVGEI STLREILADG HRALVVGHAD EERVVWLADP LIAEDLPDGL DATA SEQUENCE PEALNDDTRP RKLRPGDSLL VDTKAGYAFE RIPLVP 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 52 S HA 0.000 nan 4.470 nan 0.000 0.327 52 S C 0.000 174.617 174.600 0.029 0.000 1.055 52 S CA 0.000 58.212 58.200 0.020 0.000 1.107 52 S CB 0.000 63.212 63.200 0.019 0.000 0.593 53 A N 0.767 123.614 122.820 0.046 0.000 2.508 53 A HA 0.418 4.738 4.320 0.000 0.000 0.257 53 A C 1.587 179.254 177.584 0.139 0.000 1.226 53 A CA -0.403 51.681 52.037 0.079 0.000 0.947 53 A CB -0.055 18.998 19.000 0.088 0.000 1.079 53 A HN 0.610 nan 8.150 nan 0.000 0.531 54 R N 0.233 120.788 120.500 0.091 0.000 2.156 54 R HA 0.028 4.368 4.340 0.000 0.000 0.207 54 R C 0.620 176.973 176.300 0.088 0.000 1.040 54 R CA 0.778 56.935 56.100 0.095 0.000 1.013 54 R CB -0.184 30.143 30.300 0.045 0.000 0.931 54 R HN 0.479 nan 8.270 nan 0.000 0.465 55 D N 1.209 121.642 120.400 0.054 0.000 2.097 55 D HA -0.112 4.528 4.640 0.000 0.000 0.195 55 D C 2.024 178.341 176.300 0.029 0.000 0.989 55 D CA 1.170 55.191 54.000 0.035 0.000 0.827 55 D CB -0.038 40.773 40.800 0.019 0.000 0.966 55 D HN 0.146 nan 8.370 nan 0.000 0.456 56 I N 0.574 121.151 120.570 0.012 0.000 2.151 56 I HA -0.291 3.880 4.170 0.000 0.000 0.243 56 I C 2.241 178.320 176.117 -0.063 0.000 1.080 56 I CA 1.417 62.691 61.300 -0.045 0.000 1.339 56 I CB -0.523 37.421 38.000 -0.093 0.000 1.039 56 I HN 0.031 nan 8.210 nan 0.000 0.409 57 H N -0.318 118.752 119.070 -0.000 0.000 2.457 57 H HA -0.164 4.392 4.556 0.000 0.000 0.294 57 H C 2.230 177.558 175.328 -0.000 0.000 1.064 57 H CA 1.240 57.288 56.048 -0.000 0.000 1.330 57 H CB 0.047 29.808 29.762 -0.000 0.000 1.395 57 H HN 0.407 nan 8.280 nan 0.000 0.541 58 Q N 0.210 120.074 119.800 0.107 0.000 2.245 58 Q HA -0.053 4.287 4.340 0.000 0.000 0.201 58 Q C 1.604 177.625 176.000 0.034 0.000 0.955 58 Q CA 0.619 56.458 55.803 0.061 0.000 0.870 58 Q CB 0.279 29.044 28.738 0.044 0.000 0.945 58 Q HN 0.495 nan 8.270 nan 0.000 0.461 59 L N -0.109 121.127 121.223 0.021 0.000 2.145 59 L HA -0.015 4.325 4.340 0.000 0.000 0.201 59 L C 1.983 178.854 176.870 0.002 0.000 1.075 59 L CA 0.732 55.576 54.840 0.006 0.000 0.773 59 L CB -0.327 41.730 42.059 -0.004 0.000 0.936 59 L HN 0.161 nan 8.230 nan 0.000 0.451 60 E N 0.458 120.653 120.200 -0.008 0.000 2.393 60 E HA -0.221 4.129 4.350 0.000 0.000 0.201 60 E C 1.902 178.509 176.600 0.013 0.000 1.025 60 E CA 0.972 57.366 56.400 -0.012 0.000 0.856 60 E CB -0.004 29.670 29.700 -0.044 0.000 0.771 60 E HN 0.504 nan 8.360 nan 0.000 0.526 61 A N 0.430 123.266 122.820 0.026 0.000 2.014 61 A HA 0.053 4.373 4.320 0.000 0.000 0.210 61 A C 1.955 179.551 177.584 0.019 0.000 1.188 61 A CA 0.139 52.194 52.037 0.030 0.000 0.731 61 A CB 0.089 19.115 19.000 0.043 0.000 0.858 61 A HN 0.001 nan 8.150 nan 0.000 0.464 62 R N -0.272 120.237 120.500 0.015 0.000 2.090 62 R HA 0.080 4.420 4.340 0.000 0.000 0.228 62 R C 1.923 178.227 176.300 0.006 0.000 1.110 62 R CA 1.215 57.321 56.100 0.010 0.000 0.973 62 R CB -0.273 30.032 30.300 0.009 0.000 0.869 62 R HN 0.544 nan 8.270 nan 0.000 0.440 63 I N 1.003 121.576 120.570 0.004 0.000 2.264 63 I HA -0.298 3.872 4.170 0.000 0.000 0.248 63 I C 0.860 176.979 176.117 0.003 0.000 1.111 63 I CA 1.709 63.010 61.300 0.002 0.000 1.382 63 I CB -0.016 37.983 38.000 -0.002 0.000 1.060 63 I HN 0.226 nan 8.210 nan 0.000 0.418 64 D N -0.244 120.159 120.400 0.005 0.000 2.123 64 D HA -0.155 4.485 4.640 0.000 0.000 0.200 64 D C 2.222 178.526 176.300 0.006 0.000 0.976 64 D CA 1.353 55.357 54.000 0.006 0.000 0.831 64 D CB -0.247 40.559 40.800 0.009 0.000 0.974 64 D HN 0.256 nan 8.370 nan 0.000 0.469 65 S N -0.410 115.295 115.700 0.007 0.000 2.537 65 S HA -0.027 4.443 4.470 0.000 0.000 0.240 65 S C 1.688 176.291 174.600 0.005 0.000 0.981 65 S CA 0.492 58.696 58.200 0.006 0.000 0.948 65 S CB -0.070 63.134 63.200 0.007 0.000 0.759 65 S HN 0.182 nan 8.310 nan 0.000 0.531 66 L N -0.309 120.916 121.223 0.004 0.000 2.609 66 L HA 0.373 4.713 4.340 0.000 0.000 0.230 66 L C 2.634 179.506 176.870 0.002 0.000 1.064 66 L CA 0.686 55.528 54.840 0.003 0.000 0.873 66 L CB -0.443 41.617 42.059 0.002 0.000 1.139 66 L HN 0.305 nan 8.230 nan 0.000 0.490 67 A N 0.570 123.391 122.820 0.002 0.000 1.969 67 A HA -0.034 4.286 4.320 0.000 0.000 0.218 67 A C 2.456 180.041 177.584 0.002 0.000 1.169 67 A CA 1.575 53.613 52.037 0.002 0.000 0.635 67 A CB -0.343 18.658 19.000 0.001 0.000 0.810 67 A HN 0.335 nan 8.150 nan 0.000 0.445 68 A N -0.230 122.592 122.820 0.003 0.000 1.872 68 A HA -0.092 4.228 4.320 0.000 0.000 0.214 68 A C 2.197 179.782 177.584 0.002 0.000 1.187 68 A CA 1.269 53.308 52.037 0.003 0.000 0.614 68 A CB -0.438 18.564 19.000 0.003 0.000 0.826 68 A HN 0.467 nan 8.150 nan 0.000 0.442 69 R N -0.269 120.233 120.500 0.002 0.000 2.241 69 R HA -0.037 4.303 4.340 0.000 0.000 0.224 69 R C 1.589 177.890 176.300 0.001 0.000 1.101 69 R CA 1.072 57.173 56.100 0.002 0.000 0.995 69 R CB -0.263 30.038 30.300 0.002 0.000 0.870 69 R HN 0.613 nan 8.270 nan 0.000 0.463 70 N N -0.308 118.393 118.700 0.001 0.000 2.368 70 N HA -0.080 4.660 4.740 0.000 0.000 0.176 70 N C 1.675 177.185 175.510 0.001 0.000 1.021 70 N CA 1.043 54.094 53.050 0.001 0.000 0.888 70 N CB 0.261 38.748 38.487 0.001 0.000 0.995 70 N HN 0.179 nan 8.380 nan 0.000 0.437 71 S N 1.836 117.536 115.700 0.001 0.000 2.355 71 S HA -0.171 4.299 4.470 0.000 0.000 0.222 71 S C 1.837 176.437 174.600 0.001 0.000 1.031 71 S CA 1.007 59.207 58.200 0.001 0.000 0.993 71 S CB -0.328 62.872 63.200 0.001 0.000 0.859 71 S HN 0.371 nan 8.310 nan 0.000 0.453 72 K N 1.193 121.594 120.400 0.001 0.000 2.366 72 K HA 0.170 4.490 4.320 0.000 0.000 0.198 72 K C 1.991 178.592 176.600 0.001 0.000 1.044 72 K CA 0.650 56.937 56.287 0.001 0.000 0.973 72 K CB -0.308 32.193 32.500 0.001 0.000 0.767 72 K HN 0.412 nan 8.250 nan 0.000 0.475 73 L N 0.452 121.675 121.223 0.001 0.000 2.084 73 L HA 0.051 4.391 4.340 0.000 0.000 0.202 73 L C 2.688 179.559 176.870 0.000 0.000 1.074 73 L CA 0.748 55.588 54.840 0.001 0.000 0.757 73 L CB -0.352 41.707 42.059 0.001 0.000 0.918 73 L HN 0.171 nan 8.230 nan 0.000 0.444 74 M N 0.135 119.736 119.600 0.000 0.000 2.337 74 M HA -0.244 4.236 4.480 0.000 0.000 0.261 74 M C 2.176 178.476 176.300 0.000 0.000 1.067 74 M CA 1.874 57.174 55.300 0.000 0.000 1.074 74 M CB -0.278 32.322 32.600 0.000 0.000 1.395 74 M HN 0.379 nan 8.290 nan 0.000 0.431 75 E N -0.588 119.613 120.200 0.000 0.000 2.086 75 E HA -0.132 4.218 4.350 0.000 0.000 0.190 75 E C 1.709 178.309 176.600 0.000 0.000 0.975 75 E CA 1.663 58.063 56.400 0.000 0.000 0.813 75 E CB -0.572 29.128 29.700 0.000 0.000 0.768 75 E HN 0.484 nan 8.360 nan 0.000 0.457 76 T N 0.106 114.660 114.554 0.000 0.000 2.833 76 T HA -0.156 4.195 4.350 0.000 0.000 0.269 76 T C 2.000 176.700 174.700 0.000 0.000 1.054 76 T CA 1.076 63.176 62.100 0.000 0.000 1.135 76 T CB -0.447 68.422 68.868 0.000 0.000 0.869 76 T HN 0.207 nan 8.240 nan 0.000 0.466 77 L N 0.421 121.644 121.223 0.000 0.000 1.994 77 L HA -0.070 4.270 4.340 0.000 0.000 0.208 77 L C 2.858 179.728 176.870 0.000 0.000 1.071 77 L CA 1.628 56.468 54.840 0.000 0.000 0.745 77 L CB -0.351 41.708 42.059 0.000 0.000 0.892 77 L HN 0.069 nan 8.230 nan 0.000 0.431 78 K N -0.201 120.199 120.400 -0.000 0.000 2.113 78 K HA -0.292 4.028 4.320 0.000 0.000 0.208 78 K C 2.004 178.604 176.600 -0.000 0.000 1.047 78 K CA 1.988 58.275 56.287 -0.000 0.000 0.928 78 K CB -0.255 32.245 32.500 -0.000 0.000 0.716 78 K HN 0.520 nan 8.250 nan 0.000 0.446 79 E N 0.044 120.244 120.200 0.000 0.000 2.106 79 E HA -0.141 4.209 4.350 0.000 0.000 0.192 79 E C 1.811 178.411 176.600 0.000 0.000 0.984 79 E CA 0.949 57.349 56.400 0.000 0.000 0.806 79 E CB 0.058 29.758 29.700 0.000 0.000 0.750 79 E HN 0.289 nan 8.360 nan 0.000 0.458 80 A N 1.198 124.018 122.820 0.000 0.000 1.897 80 A HA -0.087 4.233 4.320 0.000 0.000 0.215 80 A C 2.198 179.782 177.584 -0.000 0.000 1.181 80 A CA 0.872 52.909 52.037 0.000 0.000 0.620 80 A CB -0.336 18.664 19.000 0.000 0.000 0.821 80 A HN 0.071 nan 8.150 nan 0.000 0.443 81 R N -0.340 120.160 120.500 -0.000 0.000 2.148 81 R HA -0.062 4.278 4.340 0.000 0.000 0.223 81 R C 2.078 178.378 176.300 -0.000 0.000 1.088 81 R CA 1.468 57.568 56.100 -0.000 0.000 0.985 81 R CB -0.266 30.034 30.300 -0.000 0.000 0.880 81 R HN 0.708 nan 8.270 nan 0.000 0.451 82 Q N -0.135 119.665 119.800 -0.000 0.000 2.083 82 Q HA -0.141 4.199 4.340 0.000 0.000 0.198 82 Q C 2.103 178.103 176.000 -0.000 0.000 0.969 82 Q CA 1.458 57.261 55.803 -0.000 0.000 0.838 82 Q CB 0.117 28.854 28.738 -0.000 0.000 0.900 82 Q HN 0.364 nan 8.270 nan 0.000 0.436 83 Q N 0.147 119.947 119.800 -0.000 0.000 2.020 83 Q HA -0.175 4.165 4.340 0.000 0.000 0.202 83 Q C 2.091 178.091 176.000 -0.000 0.000 0.982 83 Q CA 1.253 57.056 55.803 -0.000 0.000 0.838 83 Q CB -0.108 28.631 28.738 0.000 0.000 0.899 83 Q HN 0.329 nan 8.270 nan 0.000 0.423 84 L N 0.309 121.532 121.223 0.000 0.000 2.079 84 L HA -0.183 4.157 4.340 0.000 0.000 0.210 84 L C 2.091 178.961 176.870 -0.000 0.000 1.081 84 L CA 1.050 55.890 54.840 0.000 0.000 0.752 84 L CB -0.121 41.938 42.059 0.000 0.000 0.896 84 L HN 0.274 nan 8.230 nan 0.000 0.433 85 L N -1.191 120.032 121.223 -0.000 0.000 2.456 85 L HA -0.135 4.205 4.340 0.000 0.000 0.224 85 L C 2.221 179.091 176.870 -0.000 0.000 1.148 85 L CA 0.901 55.741 54.840 -0.000 0.000 0.825 85 L CB -0.176 41.883 42.059 -0.001 0.000 0.937 85 L HN 0.352 nan 8.230 nan 0.000 0.450 86 A N -1.038 121.782 122.820 -0.000 0.000 1.956 86 A HA 0.010 4.330 4.320 0.000 0.000 0.212 86 A C 2.029 179.613 177.584 -0.000 0.000 1.188 86 A CA 0.314 52.351 52.037 -0.000 0.000 0.675 86 A CB -0.220 18.779 19.000 -0.000 0.000 0.845 86 A HN 0.266 nan 8.150 nan 0.000 0.455 87 L N -0.513 120.710 121.223 0.000 0.000 2.005 87 L HA -0.095 4.245 4.340 0.000 0.000 0.207 87 L C 2.697 179.568 176.870 0.001 0.000 1.072 87 L CA 1.727 56.568 54.840 0.000 0.000 0.744 87 L CB -0.776 41.283 42.059 0.001 0.000 0.895 87 L HN 0.466 nan 8.230 nan 0.000 0.433 88 R N 0.444 120.944 120.500 0.000 0.000 2.189 88 R HA -0.196 4.144 4.340 0.000 0.000 0.218 88 R C 1.981 178.281 176.300 0.000 0.000 1.074 88 R CA 1.149 57.249 56.100 0.000 0.000 0.991 88 R CB 0.126 30.426 30.300 0.000 0.000 0.883 88 R HN 0.300 nan 8.270 nan 0.000 0.457 89 E N 0.795 120.995 120.200 -0.000 0.000 2.204 89 E HA -0.181 4.169 4.350 0.000 0.000 0.194 89 E C 1.540 178.140 176.600 -0.000 0.000 0.989 89 E CA 1.373 57.773 56.400 -0.000 0.000 0.824 89 E CB 0.028 29.728 29.700 -0.001 0.000 0.756 89 E HN 0.386 nan 8.360 nan 0.000 0.477 90 E N -0.759 119.441 120.200 0.000 0.000 2.158 90 E HA -0.068 4.282 4.350 0.000 0.000 0.191 90 E C 1.721 178.322 176.600 0.001 0.000 0.982 90 E CA 0.815 57.216 56.400 0.000 0.000 0.823 90 E CB 0.201 29.901 29.700 0.001 0.000 0.766 90 E HN 0.177 nan 8.360 nan 0.000 0.468 91 V N 1.755 121.670 119.914 0.001 0.000 2.970 91 V HA -0.166 3.954 4.120 0.000 0.000 0.260 91 V C 0.970 177.066 176.094 0.002 0.000 1.100 91 V CA 1.581 63.883 62.300 0.002 0.000 1.122 91 V CB -0.194 31.631 31.823 0.002 0.000 0.721 91 V HN 0.252 nan 8.190 nan 0.000 0.483 92 D N -0.163 120.238 120.400 0.001 0.000 2.305 92 D HA -0.026 4.614 4.640 0.000 0.000 0.206 92 D C 2.217 178.518 176.300 0.001 0.000 0.974 92 D CA 0.404 54.405 54.000 0.001 0.000 0.871 92 D CB -0.162 40.638 40.800 0.000 0.000 0.947 92 D HN 0.382 nan 8.370 nan 0.000 0.516 93 R N 0.252 120.752 120.500 0.000 0.000 2.237 93 R HA 0.083 4.423 4.340 0.000 0.000 0.219 93 R C 2.088 178.388 176.300 0.000 0.000 1.080 93 R CA 0.393 56.492 56.100 -0.001 0.000 0.995 93 R CB -0.055 30.245 30.300 -0.001 0.000 0.875 93 R HN 0.215 nan 8.270 nan 0.000 0.462 94 L N -0.882 120.342 121.223 0.002 0.000 2.209 94 L HA 0.044 4.384 4.340 0.000 0.000 0.207 94 L C 2.023 178.896 176.870 0.006 0.000 1.094 94 L CA 0.901 55.743 54.840 0.004 0.000 0.790 94 L CB -0.238 41.825 42.059 0.005 0.000 0.932 94 L HN 0.275 nan 8.230 nan 0.000 0.447 95 G N -0.568 108.236 108.800 0.006 0.000 3.262 95 G HA2 -0.034 3.926 3.960 0.000 0.000 0.228 95 G HA3 -0.034 3.926 3.960 0.000 0.000 0.228 95 G C 0.482 175.385 174.900 0.006 0.000 1.197 95 G CA -0.292 44.814 45.100 0.010 0.000 0.819 95 G HN 0.250 nan 8.290 nan 0.000 0.531 96 Q N 1.401 121.201 119.800 0.000 0.000 2.314 96 Q HA 0.300 4.640 4.340 0.000 0.000 0.258 96 Q C -2.049 173.944 176.000 -0.012 0.000 0.954 96 Q CA -1.850 53.950 55.803 -0.005 0.000 0.890 96 Q CB 1.235 29.969 28.738 -0.006 0.000 1.210 96 Q HN 0.042 nan 8.270 nan 0.000 0.410 97 P HA 0.046 nan 4.420 nan 0.000 0.268 97 P C -2.507 174.775 177.300 -0.030 0.000 1.208 97 P CA -0.771 62.310 63.100 -0.033 0.000 0.777 97 P CB -0.248 31.431 31.700 -0.034 0.000 0.875 98 P HA 0.272 nan 4.420 nan 0.000 0.285 98 P C -0.719 176.545 177.300 -0.060 0.000 1.259 98 P CA -0.156 62.911 63.100 -0.056 0.000 0.794 98 P CB 0.931 32.601 31.700 -0.050 0.000 0.940 99 S N 0.402 116.045 115.700 -0.094 0.000 2.541 99 S HA 0.720 5.190 4.470 0.000 0.000 0.271 99 S C -0.188 174.320 174.600 -0.155 0.000 1.133 99 S CA -0.570 57.578 58.200 -0.086 0.000 0.876 99 S CB 1.912 65.083 63.200 -0.048 0.000 1.105 99 S HN 0.686 nan 8.310 nan 0.000 0.470 100 G N 0.598 109.352 108.800 -0.077 0.000 2.509 100 G HA2 0.676 4.636 3.960 0.000 0.000 0.328 100 G HA3 0.676 4.636 3.960 0.000 0.000 0.328 100 G C -1.728 173.241 174.900 0.116 0.000 1.194 100 G CA -0.458 44.603 45.100 -0.065 0.000 0.967 100 G HN 0.641 nan 8.290 nan 0.000 0.488 101 Y N -0.030 120.252 120.300 -0.031 0.000 2.329 101 Y HA 0.507 5.057 4.550 0.000 0.000 0.328 101 Y C 0.628 176.507 175.900 -0.036 0.000 0.992 101 Y CA -0.993 57.091 58.100 -0.028 0.000 1.151 101 Y CB 2.337 40.779 38.460 -0.029 0.000 1.150 101 Y HN 0.775 nan 8.280 nan 0.000 0.450 102 G N 1.967 110.824 108.800 0.094 0.000 2.568 102 G HA2 0.579 4.539 3.960 0.000 0.000 0.313 102 G HA3 0.579 4.539 3.960 0.000 0.000 0.313 102 G C -1.297 173.621 174.900 0.030 0.000 1.227 102 G CA -0.580 44.538 45.100 0.030 0.000 0.979 102 G HN 0.347 nan 8.290 nan 0.000 0.486 103 V N 0.438 120.398 119.914 0.077 0.000 2.644 103 V HA 0.358 4.478 4.120 0.000 0.000 0.295 103 V C -0.039 176.094 176.094 0.064 0.000 1.053 103 V CA -0.589 61.769 62.300 0.097 0.000 0.987 103 V CB 1.519 33.465 31.823 0.206 0.000 1.006 103 V HN 0.663 nan 8.190 nan 0.000 0.472 104 L N 4.980 126.184 121.223 -0.032 0.000 2.268 104 L HA 0.387 4.727 4.340 0.000 0.000 0.289 104 L C 0.353 177.118 176.870 -0.175 0.000 1.064 104 L CA 0.449 55.248 54.840 -0.068 0.000 0.824 104 L CB 0.572 42.593 42.059 -0.064 0.000 1.202 104 L HN 0.462 nan 8.230 nan 0.000 0.433 105 L N 4.821 125.993 121.223 -0.084 0.000 2.013 105 L HA 0.490 4.830 4.340 0.000 0.000 0.204 105 L C 1.040 177.786 176.870 -0.206 0.000 1.081 105 L CA 1.749 56.532 54.840 -0.096 0.000 0.751 105 L CB -0.783 41.293 42.059 0.028 0.000 0.901 105 L HN 0.852 nan 8.230 nan 0.000 0.440 106 A N -2.312 120.392 122.820 -0.193 0.000 2.594 106 A HA 0.627 4.947 4.320 0.000 0.000 0.291 106 A C -0.624 176.803 177.584 -0.261 0.000 1.105 106 A CA -0.102 51.778 52.037 -0.261 0.000 0.694 106 A CB 0.725 19.522 19.000 -0.340 0.000 1.291 106 A HN 0.191 nan 8.150 nan 0.000 0.410 107 T N -0.832 113.574 114.554 -0.245 0.000 2.909 107 T HA 0.654 5.004 4.350 0.000 0.000 0.286 107 T C -0.168 174.352 174.700 -0.300 0.000 1.002 107 T CA -0.065 61.919 62.100 -0.193 0.000 1.074 107 T CB 0.540 69.348 68.868 -0.101 0.000 0.984 107 T HN 0.630 nan 8.240 nan 0.000 0.495 108 H N 0.155 119.212 119.070 -0.022 0.000 2.595 108 H HA 0.314 4.870 4.556 0.000 0.000 0.346 108 H C 1.179 176.500 175.328 -0.012 0.000 1.181 108 H CA -0.624 55.415 56.048 -0.016 0.000 1.242 108 H CB 1.345 31.102 29.762 -0.009 0.000 1.652 108 H HN 0.818 nan 8.280 nan 0.000 0.548 109 D N 0.436 120.929 120.400 0.155 0.000 2.097 109 D HA -0.195 4.445 4.640 0.000 0.000 0.195 109 D C 0.883 177.220 176.300 0.062 0.000 0.989 109 D CA 1.384 55.429 54.000 0.076 0.000 0.827 109 D CB -0.299 40.534 40.800 0.055 0.000 0.966 109 D HN 0.742 nan 8.370 nan 0.000 0.456 110 D N 0.032 120.468 120.400 0.061 0.000 2.344 110 D HA -0.025 4.615 4.640 0.000 0.000 0.242 110 D C -0.376 175.942 176.300 0.029 0.000 1.159 110 D CA -0.119 53.896 54.000 0.026 0.000 0.859 110 D CB -0.206 40.591 40.800 -0.004 0.000 0.925 110 D HN -0.057 nan 8.370 nan 0.000 0.510 111 D N -0.821 119.607 120.400 0.048 0.000 3.082 111 D HA -0.133 4.507 4.640 0.000 0.000 0.216 111 D C -0.381 175.949 176.300 0.050 0.000 1.114 111 D CA 1.284 55.308 54.000 0.040 0.000 0.886 111 D CB -1.930 38.883 40.800 0.023 0.000 1.096 111 D HN 0.589 nan 8.370 nan 0.000 0.431 112 T N -2.746 111.861 114.554 0.088 0.000 2.945 112 T HA 0.743 5.093 4.350 0.000 0.000 0.286 112 T C 0.190 174.985 174.700 0.158 0.000 1.025 112 T CA -0.728 61.441 62.100 0.114 0.000 1.039 112 T CB 2.854 71.775 68.868 0.088 0.000 1.068 112 T HN -0.053 nan 8.240 nan 0.000 0.497 113 V N 0.999 120.989 119.914 0.127 0.000 2.709 113 V HA 0.401 4.521 4.120 0.000 0.000 0.308 113 V C -0.880 175.276 176.094 0.103 0.000 1.062 113 V CA -1.145 61.207 62.300 0.086 0.000 0.901 113 V CB 1.879 33.723 31.823 0.036 0.000 1.003 113 V HN 0.902 nan 8.190 nan 0.000 0.425 114 D N 3.440 123.875 120.400 0.059 0.000 2.383 114 D HA 0.371 5.011 4.640 0.000 0.000 0.245 114 D C 0.141 176.478 176.300 0.063 0.000 1.263 114 D CA 0.344 54.385 54.000 0.068 0.000 0.936 114 D CB 0.811 41.622 40.800 0.018 0.000 1.053 114 D HN 0.531 nan 8.370 nan 0.000 0.507 115 V N -0.179 119.794 119.914 0.098 0.000 2.966 115 V HA 0.623 4.743 4.120 0.000 0.000 0.317 115 V C -0.346 175.883 176.094 0.225 0.000 1.070 115 V CA -1.124 61.246 62.300 0.118 0.000 1.008 115 V CB 1.753 33.624 31.823 0.081 0.000 1.070 115 V HN 0.184 nan 8.190 nan 0.000 0.457 116 F N 1.802 121.781 119.950 0.047 0.000 2.496 116 F HA 0.751 5.278 4.527 0.000 0.000 0.341 116 F C -0.260 175.581 175.800 0.069 0.000 1.134 116 F CA -0.142 57.900 58.000 0.071 0.000 0.968 116 F CB 1.331 40.390 39.000 0.099 0.000 1.205 116 F HN 0.937 nan 8.300 nan 0.000 0.436 117 T N 2.509 116.909 114.554 -0.257 0.000 2.896 117 T HA 0.458 4.808 4.350 0.000 0.000 0.297 117 T C -0.021 174.493 174.700 -0.309 0.000 1.108 117 T CA -0.027 61.920 62.100 -0.255 0.000 1.004 117 T CB 1.445 70.270 68.868 -0.071 0.000 1.159 117 T HN 0.699 nan 8.240 nan 0.000 0.499 118 S N 1.253 116.814 115.700 -0.231 0.000 3.462 118 S HA -0.181 4.289 4.470 0.000 0.000 0.370 118 S C 1.407 175.905 174.600 -0.171 0.000 1.028 118 S CA 1.743 59.853 58.200 -0.149 0.000 1.119 118 S CB -1.870 61.287 63.200 -0.071 0.000 0.906 118 S HN 2.206 nan 8.310 nan 0.000 0.471 119 G N 0.483 109.062 108.800 -0.368 0.000 2.189 119 G HA2 -0.398 3.562 3.960 0.000 0.000 0.267 119 G HA3 -0.398 3.562 3.960 0.000 0.000 0.267 119 G C 0.041 175.063 174.900 0.202 0.000 0.975 119 G CA 0.890 45.891 45.100 -0.165 0.000 0.644 119 G HN 1.076 nan 8.290 nan 0.000 0.537 120 R N -0.782 119.819 120.500 0.168 0.000 2.943 120 R HA 0.811 5.151 4.340 0.000 0.000 0.246 120 R C -0.490 176.134 176.300 0.540 0.000 1.201 120 R CA -1.055 55.268 56.100 0.371 0.000 1.056 120 R CB 1.136 31.546 30.300 0.182 0.000 1.243 120 R HN 0.063 nan 8.270 nan 0.000 0.498 121 K N 1.059 121.665 120.400 0.343 0.000 2.253 121 K HA 0.335 4.655 4.320 0.000 0.000 0.277 121 K C -0.787 175.930 176.600 0.194 0.000 1.053 121 K CA -0.127 56.330 56.287 0.284 0.000 0.892 121 K CB 1.049 33.636 32.500 0.145 0.000 1.102 121 K HN 0.450 nan 8.250 nan 0.000 0.469 122 M N 2.753 122.461 119.600 0.180 0.000 2.602 122 M HA 0.398 4.878 4.480 0.000 0.000 0.312 122 M C -0.554 175.812 176.300 0.111 0.000 1.181 122 M CA -0.983 54.390 55.300 0.121 0.000 0.910 122 M CB 2.354 35.011 32.600 0.095 0.000 1.723 122 M HN 0.411 nan 8.290 nan 0.000 0.459 123 R N 2.514 123.070 120.500 0.093 0.000 2.288 123 R HA 0.695 5.035 4.340 0.000 0.000 0.326 123 R C -2.093 174.250 176.300 0.071 0.000 0.959 123 R CA -0.284 55.875 56.100 0.099 0.000 0.834 123 R CB 0.815 31.172 30.300 0.095 0.000 1.157 123 R HN 0.776 nan 8.270 nan 0.000 0.470 124 L N 3.639 124.907 121.223 0.076 0.000 2.362 124 L HA 0.483 4.823 4.340 0.000 0.000 0.271 124 L C -0.118 176.781 176.870 0.048 0.000 1.002 124 L CA -0.926 53.947 54.840 0.055 0.000 0.818 124 L CB 2.586 44.678 42.059 0.054 0.000 1.298 124 L HN 0.803 nan 8.230 nan 0.000 0.420 125 T N -0.458 114.116 114.554 0.033 0.000 2.856 125 T HA 0.444 4.794 4.350 0.000 0.000 0.292 125 T C 0.029 174.744 174.700 0.025 0.000 0.980 125 T CA -0.800 61.316 62.100 0.026 0.000 1.091 125 T CB 0.818 69.696 68.868 0.017 0.000 0.936 125 T HN 0.687 nan 8.240 nan 0.000 0.503 126 C N 1.492 120.806 119.300 0.023 0.000 2.505 126 C HA 0.870 5.330 4.460 0.000 0.000 0.358 126 C C 0.774 175.772 174.990 0.014 0.000 1.226 126 C CA -1.117 57.913 59.018 0.019 0.000 1.900 126 C CB 0.972 28.723 27.740 0.018 0.000 2.306 126 C HN 0.988 nan 8.230 nan 0.000 0.512 127 S N 1.659 117.366 115.700 0.012 0.000 2.549 127 S HA 0.333 4.803 4.470 0.000 0.000 0.279 127 S C -1.025 173.579 174.600 0.007 0.000 1.321 127 S CA -0.429 57.777 58.200 0.009 0.000 1.054 127 S CB 0.307 63.513 63.200 0.009 0.000 0.899 127 S HN 0.713 nan 8.310 nan 0.000 0.497 128 P HA -0.243 nan 4.420 nan 0.000 0.227 128 P C 0.887 178.188 177.300 0.003 0.000 1.106 128 P CA 1.780 64.882 63.100 0.004 0.000 0.998 128 P CB -0.191 31.511 31.700 0.003 0.000 0.769 129 N N -1.616 117.085 118.700 0.003 0.000 2.588 129 N HA -0.096 4.644 4.740 0.000 0.000 0.190 129 N C 0.337 175.846 175.510 -0.001 0.000 1.094 129 N CA 0.669 53.720 53.050 0.001 0.000 0.921 129 N CB -0.541 37.947 38.487 0.001 0.000 0.959 129 N HN 0.158 nan 8.380 nan 0.000 0.448 130 I N 0.819 121.389 120.570 0.000 0.000 2.321 130 I HA 0.055 4.225 4.170 0.000 0.000 0.291 130 I C -0.025 176.090 176.117 -0.003 0.000 0.998 130 I CA -1.478 59.820 61.300 -0.002 0.000 1.227 130 I CB 1.133 39.133 38.000 0.000 0.000 1.368 130 I HN -0.148 nan 8.210 nan 0.000 0.466 131 D N 6.384 126.780 120.400 -0.007 0.000 2.470 131 D HA 0.222 4.862 4.640 0.000 0.000 0.226 131 D C 1.027 177.322 176.300 -0.008 0.000 1.196 131 D CA -0.005 53.990 54.000 -0.007 0.000 0.979 131 D CB 0.812 41.605 40.800 -0.011 0.000 1.059 131 D HN 0.620 nan 8.370 nan 0.000 0.515 132 A N 3.105 125.923 122.820 -0.004 0.000 2.178 132 A HA -0.018 4.302 4.320 0.000 0.000 0.218 132 A C 2.003 179.582 177.584 -0.007 0.000 1.157 132 A CA 1.446 53.481 52.037 -0.003 0.000 0.689 132 A CB -0.032 18.971 19.000 0.004 0.000 0.787 132 A HN 0.542 nan 8.150 nan 0.000 0.465 133 A N -0.003 122.814 122.820 -0.006 0.000 1.975 133 A HA 0.061 4.381 4.320 0.000 0.000 0.215 133 A C 2.280 179.859 177.584 -0.008 0.000 1.170 133 A CA 1.584 53.617 52.037 -0.006 0.000 0.656 133 A CB -0.559 18.439 19.000 -0.003 0.000 0.821 133 A HN 0.937 nan 8.150 nan 0.000 0.449 134 S N -0.578 115.116 115.700 -0.011 0.000 2.593 134 S HA 0.288 4.758 4.470 0.000 0.000 0.217 134 S C 0.444 175.033 174.600 -0.018 0.000 0.966 134 S CA -0.389 57.803 58.200 -0.014 0.000 0.914 134 S CB -0.620 62.569 63.200 -0.019 0.000 0.776 134 S HN 0.337 nan 8.310 nan 0.000 0.523 135 L N 2.502 123.715 121.223 -0.017 0.000 2.462 135 L HA 0.235 4.576 4.340 0.000 0.000 0.272 135 L C 0.290 177.155 176.870 -0.008 0.000 1.166 135 L CA 0.237 55.066 54.840 -0.019 0.000 0.880 135 L CB 0.397 42.442 42.059 -0.023 0.000 1.142 135 L HN 0.165 nan 8.230 nan 0.000 0.473 136 K N 4.637 125.044 120.400 0.013 0.000 2.307 136 K HA 0.283 4.603 4.320 0.000 0.000 0.263 136 K C -0.518 176.115 176.600 0.054 0.000 0.973 136 K CA -0.951 55.371 56.287 0.059 0.000 0.846 136 K CB 1.782 34.362 32.500 0.133 0.000 1.100 136 K HN 0.394 nan 8.250 nan 0.000 0.438 137 K N 0.893 121.293 120.400 -0.001 0.000 2.404 137 K HA -0.102 4.218 4.320 0.000 0.000 0.271 137 K C 0.631 177.138 176.600 -0.155 0.000 1.130 137 K CA 1.019 57.255 56.287 -0.085 0.000 1.181 137 K CB -0.170 32.299 32.500 -0.052 0.000 0.840 137 K HN 0.956 nan 8.250 nan 0.000 0.483 138 G N 2.528 111.064 108.800 -0.440 0.000 2.414 138 G HA2 -0.251 3.709 3.960 0.000 0.000 0.256 138 G HA3 -0.251 3.709 3.960 0.000 0.000 0.256 138 G C -0.548 174.357 174.900 0.007 0.000 1.128 138 G CA -0.183 44.441 45.100 -0.793 0.000 0.944 138 G HN 0.605 nan 8.290 nan 0.000 0.500 139 Q N 0.187 120.084 119.800 0.162 0.000 2.372 139 Q HA 0.644 4.984 4.340 0.000 0.000 0.273 139 Q C -0.217 175.860 176.000 0.129 0.000 1.078 139 Q CA -0.586 55.455 55.803 0.396 0.000 0.806 139 Q CB 1.523 30.390 28.738 0.215 0.000 1.332 139 Q HN 0.204 nan 8.270 nan 0.000 0.435 140 T N 3.076 117.681 114.554 0.085 0.000 2.779 140 T HA 0.337 4.687 4.350 0.000 0.000 0.296 140 T C 0.269 174.866 174.700 -0.171 0.000 0.938 140 T CA -0.365 61.688 62.100 -0.079 0.000 1.119 140 T CB 0.448 69.212 68.868 -0.174 0.000 0.891 140 T HN 0.478 nan 8.240 nan 0.000 0.526 141 V N 2.132 121.966 119.914 -0.134 0.000 3.193 141 V HA 0.784 4.904 4.120 0.000 0.000 0.320 141 V C -0.103 175.936 176.094 -0.091 0.000 1.112 141 V CA -1.472 60.765 62.300 -0.105 0.000 1.026 141 V CB 1.763 33.566 31.823 -0.033 0.000 1.128 141 V HN 0.822 nan 8.190 nan 0.000 0.452 142 R N 0.824 121.343 120.500 0.030 0.000 2.732 142 R HA 0.880 5.220 4.340 0.000 0.000 0.278 142 R C -1.807 174.574 176.300 0.135 0.000 0.976 142 R CA -0.650 55.586 56.100 0.227 0.000 0.963 142 R CB 1.584 32.052 30.300 0.279 0.000 1.150 142 R HN 0.806 nan 8.270 nan 0.000 0.478 143 L N 2.980 124.279 121.223 0.127 0.000 2.482 143 L HA 0.412 4.752 4.340 0.000 0.000 0.263 143 L C -0.429 176.462 176.870 0.035 0.000 0.957 143 L CA -1.081 53.797 54.840 0.064 0.000 0.836 143 L CB 1.639 43.731 42.059 0.054 0.000 1.324 143 L HN 0.782 nan 8.230 nan 0.000 0.406 144 N N 0.678 119.391 118.700 0.022 0.000 2.381 144 N HA 0.128 4.868 4.740 0.000 0.000 0.289 144 N C 0.708 176.219 175.510 0.002 0.000 1.288 144 N CA -0.262 52.793 53.050 0.008 0.000 0.960 144 N CB 0.435 38.926 38.487 0.007 0.000 1.116 144 N HN 0.793 nan 8.380 nan 0.000 0.557 145 E N -0.163 120.036 120.200 -0.003 0.000 2.007 145 E HA -0.082 4.268 4.350 0.000 0.000 0.203 145 E C 0.201 176.801 176.600 0.000 0.000 1.020 145 E CA 1.528 57.925 56.400 -0.005 0.000 0.845 145 E CB -0.521 29.176 29.700 -0.006 0.000 0.779 145 E HN 0.720 nan 8.360 nan 0.000 0.466 146 A N 0.383 123.205 122.820 0.003 0.000 2.477 146 A HA 0.259 4.579 4.320 0.000 0.000 0.246 146 A C -0.610 176.981 177.584 0.010 0.000 1.078 146 A CA -0.161 51.880 52.037 0.007 0.000 0.770 146 A CB 0.111 19.115 19.000 0.007 0.000 1.011 146 A HN 0.287 nan 8.150 nan 0.000 0.494 147 L N 2.380 123.612 121.223 0.014 0.000 2.361 147 L HA 0.437 4.777 4.340 0.000 0.000 0.278 147 L C 0.551 177.434 176.870 0.022 0.000 1.113 147 L CA 1.027 55.879 54.840 0.019 0.000 0.849 147 L CB 0.816 42.889 42.059 0.022 0.000 1.155 147 L HN 0.693 nan 8.230 nan 0.000 0.452 148 T N 1.968 116.536 114.554 0.023 0.000 3.705 148 T HA 0.308 4.658 4.350 0.000 0.000 0.342 148 T C -0.419 174.296 174.700 0.025 0.000 1.043 148 T CA -0.620 61.493 62.100 0.022 0.000 1.071 148 T CB 1.003 69.881 68.868 0.017 0.000 1.124 148 T HN 0.173 nan 8.240 nan 0.000 0.467 149 V N 3.350 123.280 119.914 0.026 0.000 3.096 149 V HA 0.374 4.494 4.120 0.000 0.000 0.306 149 V C 1.472 177.581 176.094 0.024 0.000 1.088 149 V CA 0.115 62.431 62.300 0.028 0.000 1.129 149 V CB 1.077 32.913 31.823 0.022 0.000 1.014 149 V HN 0.868 nan 8.190 nan 0.000 0.486 150 V N -1.363 118.568 119.914 0.028 0.000 3.509 150 V HA 0.565 4.685 4.120 0.000 0.000 0.286 150 V C -0.056 176.050 176.094 0.020 0.000 1.618 150 V CA 0.242 62.556 62.300 0.024 0.000 1.088 150 V CB -0.213 31.626 31.823 0.027 0.000 0.909 150 V HN 0.941 nan 8.190 nan 0.000 0.429 151 E N -0.251 119.959 120.200 0.016 0.000 2.439 151 E HA 0.798 5.148 4.350 0.000 0.000 0.279 151 E C -1.151 175.434 176.600 -0.026 0.000 1.077 151 E CA -0.130 56.270 56.400 -0.000 0.000 0.849 151 E CB 2.213 31.922 29.700 0.016 0.000 1.408 151 E HN 0.507 nan 8.360 nan 0.000 0.457 152 A N 0.092 122.882 122.820 -0.049 0.000 2.387 152 A HA 0.987 5.307 4.320 0.000 0.000 0.298 152 A C -0.327 177.186 177.584 -0.118 0.000 1.165 152 A CA 0.076 52.064 52.037 -0.082 0.000 0.814 152 A CB 1.762 20.715 19.000 -0.078 0.000 1.357 152 A HN 0.573 nan 8.150 nan 0.000 0.443 153 G N -1.530 107.168 108.800 -0.170 0.000 2.687 153 G HA2 0.542 4.502 3.960 0.000 0.000 0.291 153 G HA3 0.542 4.502 3.960 0.000 0.000 0.291 153 G C -0.113 174.620 174.900 -0.279 0.000 1.420 153 G CA 0.274 45.249 45.100 -0.207 0.000 0.796 153 G HN 0.834 nan 8.290 nan 0.000 0.485 154 T N -0.147 114.253 114.554 -0.257 0.000 3.290 154 T HA 0.239 4.589 4.350 0.000 0.000 0.434 154 T C -0.444 174.041 174.700 -0.358 0.000 1.097 154 T CA 0.671 62.588 62.100 -0.305 0.000 1.136 154 T CB -0.045 68.732 68.868 -0.151 0.000 1.322 154 T HN 0.175 nan 8.240 nan 0.000 0.506 155 F N 0.579 120.490 119.950 -0.065 0.000 2.492 155 F HA 0.414 4.941 4.527 0.000 0.000 0.327 155 F C 0.628 176.281 175.800 -0.244 0.000 1.079 155 F CA -1.667 56.283 58.000 -0.084 0.000 0.967 155 F CB 0.848 39.890 39.000 0.070 0.000 1.169 155 F HN 0.455 nan 8.300 nan 0.000 0.472 156 E N 0.725 120.756 120.200 -0.281 0.000 2.452 156 E HA 0.299 4.649 4.350 0.000 0.000 0.261 156 E C -0.062 176.319 176.600 -0.364 0.000 0.987 156 E CA 0.367 56.499 56.400 -0.445 0.000 0.926 156 E CB 0.611 29.882 29.700 -0.715 0.000 0.934 156 E HN 0.683 nan 8.360 nan 0.000 0.452 157 A N 3.458 126.171 122.820 -0.178 0.000 2.508 157 A HA 0.238 4.558 4.320 0.000 0.000 0.250 157 A C -0.299 177.251 177.584 -0.057 0.000 1.208 157 A CA -0.229 51.759 52.037 -0.082 0.000 0.960 157 A CB 0.417 19.400 19.000 -0.028 0.000 1.099 157 A HN 0.290 nan 8.150 nan 0.000 0.542 158 V N -3.811 116.057 119.914 -0.075 0.000 3.040 158 V HA 1.006 5.126 4.120 0.000 0.000 0.312 158 V C 0.379 176.454 176.094 -0.032 0.000 1.115 158 V CA -0.212 62.066 62.300 -0.036 0.000 0.998 158 V CB 0.853 32.661 31.823 -0.025 0.000 1.042 158 V HN 1.326 nan 8.190 nan 0.000 0.433 159 G N 1.061 109.858 108.800 -0.005 0.000 2.240 159 G HA2 0.053 4.013 3.960 0.000 0.000 0.199 159 G HA3 0.053 4.013 3.960 0.000 0.000 0.199 159 G C -0.906 174.007 174.900 0.021 0.000 1.342 159 G CA -0.197 44.909 45.100 0.010 0.000 1.145 159 G HN 0.981 nan 8.290 nan 0.000 0.477 160 E N 0.606 120.830 120.200 0.041 0.000 2.257 160 E HA 0.375 4.725 4.350 0.000 0.000 0.278 160 E C -0.185 176.446 176.600 0.051 0.000 1.049 160 E CA -0.529 55.890 56.400 0.031 0.000 0.876 160 E CB 0.366 30.087 29.700 0.034 0.000 1.035 160 E HN 0.250 nan 8.360 nan 0.000 0.419 161 I N 3.678 124.267 120.570 0.033 0.000 2.395 161 I HA 0.121 4.291 4.170 0.000 0.000 0.289 161 I C 0.148 176.292 176.117 0.045 0.000 1.023 161 I CA -0.050 61.275 61.300 0.042 0.000 1.350 161 I CB 0.861 38.880 38.000 0.032 0.000 1.409 161 I HN 0.420 nan 8.210 nan 0.000 0.507 162 S N 3.112 118.841 115.700 0.049 0.000 2.556 162 S HA 0.694 5.164 4.470 0.000 0.000 0.271 162 S C -0.332 174.287 174.600 0.032 0.000 1.135 162 S CA -0.939 57.289 58.200 0.047 0.000 0.858 162 S CB 1.780 65.010 63.200 0.051 0.000 1.114 162 S HN 0.617 nan 8.310 nan 0.000 0.468 163 T N 0.697 115.267 114.554 0.026 0.000 2.918 163 T HA 0.684 5.034 4.350 0.000 0.000 0.283 163 T C -0.040 174.663 174.700 0.005 0.000 1.001 163 T CA -0.915 61.195 62.100 0.016 0.000 1.041 163 T CB 0.759 69.636 68.868 0.016 0.000 1.028 163 T HN 0.967 nan 8.240 nan 0.000 0.511 164 L N 0.171 121.394 121.223 -0.001 0.000 2.346 164 L HA 0.627 4.967 4.340 0.000 0.000 0.274 164 L C 0.364 177.226 176.870 -0.014 0.000 1.007 164 L CA -1.046 53.787 54.840 -0.011 0.000 0.818 164 L CB 1.760 43.809 42.059 -0.018 0.000 1.284 164 L HN 0.794 nan 8.230 nan 0.000 0.424 165 R N 0.794 121.282 120.500 -0.021 0.000 2.254 165 R HA 0.237 4.577 4.340 0.000 0.000 0.193 165 R C -0.463 175.824 176.300 -0.023 0.000 0.929 165 R CA 0.642 56.730 56.100 -0.020 0.000 1.038 165 R CB 0.774 31.061 30.300 -0.021 0.000 1.009 165 R HN 0.932 nan 8.270 nan 0.000 0.512 166 E N -0.356 119.827 120.200 -0.028 0.000 2.398 166 E HA 0.144 4.494 4.350 0.000 0.000 0.280 166 E C -1.281 175.298 176.600 -0.036 0.000 1.122 166 E CA -0.812 55.570 56.400 -0.029 0.000 0.873 166 E CB 0.603 30.287 29.700 -0.027 0.000 1.294 166 E HN -0.102 nan 8.360 nan 0.000 0.435 167 I N 0.304 120.855 120.570 -0.033 0.000 2.783 167 I HA 0.440 4.610 4.170 0.000 0.000 0.312 167 I C 0.037 176.134 176.117 -0.034 0.000 0.988 167 I CA -0.824 60.454 61.300 -0.036 0.000 1.182 167 I CB 0.397 38.377 38.000 -0.032 0.000 1.368 167 I HN 0.429 nan 8.210 nan 0.000 0.511 168 L N 1.702 122.905 121.223 -0.033 0.000 2.365 168 L HA 0.553 4.893 4.340 0.000 0.000 0.267 168 L C 1.612 178.475 176.870 -0.012 0.000 1.033 168 L CA -0.831 53.991 54.840 -0.030 0.000 0.802 168 L CB 1.316 43.348 42.059 -0.046 0.000 1.267 168 L HN 0.856 nan 8.230 nan 0.000 0.457 169 A N 0.119 122.932 122.820 -0.011 0.000 1.903 169 A HA -0.265 4.055 4.320 0.000 0.000 0.219 169 A C 1.685 179.283 177.584 0.024 0.000 1.191 169 A CA 2.266 54.303 52.037 0.001 0.000 0.638 169 A CB -0.629 18.369 19.000 -0.003 0.000 0.823 169 A HN 0.929 nan 8.150 nan 0.000 0.451 170 D N -1.304 119.119 120.400 0.038 0.000 2.133 170 D HA -0.025 4.615 4.640 0.000 0.000 0.192 170 D C 1.591 177.977 176.300 0.143 0.000 1.001 170 D CA 2.330 56.393 54.000 0.105 0.000 0.844 170 D CB -0.434 40.438 40.800 0.120 0.000 0.944 170 D HN 0.835 nan 8.370 nan 0.000 0.447 171 G N -1.639 107.202 108.800 0.068 0.000 2.136 171 G HA2 -0.296 3.664 3.960 0.000 0.000 0.242 171 G HA3 -0.296 3.664 3.960 0.000 0.000 0.242 171 G C 0.739 175.574 174.900 -0.108 0.000 0.989 171 G CA 0.542 45.630 45.100 -0.020 0.000 0.682 171 G HN 0.487 nan 8.290 nan 0.000 0.522 172 H N -0.889 118.202 119.070 0.035 0.000 3.436 172 H HA 0.168 4.724 4.556 0.000 0.000 0.244 172 H C 1.214 176.570 175.328 0.046 0.000 1.009 172 H CA 0.296 56.392 56.048 0.081 0.000 1.129 172 H CB 0.966 30.846 29.762 0.197 0.000 1.473 172 H HN 0.397 nan 8.280 nan 0.000 0.510 173 R N 0.869 121.419 120.500 0.084 0.000 2.562 173 R HA 0.680 5.020 4.340 0.000 0.000 0.298 173 R C -0.777 175.465 176.300 -0.096 0.000 0.961 173 R CA -0.571 55.478 56.100 -0.084 0.000 0.881 173 R CB 2.599 32.763 30.300 -0.227 0.000 1.159 173 R HN 0.024 nan 8.270 nan 0.000 0.450 174 A N 2.660 125.406 122.820 -0.123 0.000 2.337 174 A HA 0.499 4.819 4.320 0.000 0.000 0.331 174 A C -0.984 176.536 177.584 -0.107 0.000 1.137 174 A CA -0.732 51.247 52.037 -0.097 0.000 0.807 174 A CB 1.058 20.012 19.000 -0.077 0.000 1.250 174 A HN 0.610 nan 8.150 nan 0.000 0.468 175 L N 2.574 123.749 121.223 -0.080 0.000 2.283 175 L HA 0.456 4.796 4.340 0.000 0.000 0.287 175 L C -0.608 176.230 176.870 -0.054 0.000 1.073 175 L CA 0.223 55.021 54.840 -0.070 0.000 0.822 175 L CB 0.655 42.680 42.059 -0.057 0.000 1.186 175 L HN 0.444 nan 8.230 nan 0.000 0.436 176 V N 4.889 124.770 119.914 -0.054 0.000 2.630 176 V HA 0.501 4.621 4.120 0.000 0.000 0.305 176 V C -0.423 175.658 176.094 -0.021 0.000 1.046 176 V CA -0.820 61.460 62.300 -0.033 0.000 0.934 176 V CB 1.922 33.726 31.823 -0.033 0.000 1.003 176 V HN 0.407 nan 8.190 nan 0.000 0.451 177 V N 3.648 123.559 119.914 -0.006 0.000 2.380 177 V HA 0.755 4.875 4.120 0.000 0.000 0.286 177 V C 0.691 176.801 176.094 0.027 0.000 1.015 177 V CA 0.235 62.536 62.300 0.002 0.000 0.834 177 V CB 0.870 32.689 31.823 -0.007 0.000 1.009 177 V HN 1.034 nan 8.190 nan 0.000 0.428 178 G N 5.113 113.942 108.800 0.048 0.000 2.443 178 G HA2 0.011 3.971 3.960 0.000 0.000 0.286 178 G HA3 0.011 3.971 3.960 0.000 0.000 0.286 178 G C 0.951 175.926 174.900 0.125 0.000 1.393 178 G CA 0.770 45.938 45.100 0.114 0.000 1.080 178 G HN 1.033 nan 8.290 nan 0.000 0.566 179 H N -1.021 118.054 119.070 0.008 0.000 2.307 179 H HA 0.169 4.725 4.556 0.000 0.000 0.303 179 H C 1.443 176.773 175.328 0.005 0.000 1.073 179 H CA 1.069 57.122 56.048 0.008 0.000 1.338 179 H CB -0.868 28.901 29.762 0.011 0.000 1.389 179 H HN 0.418 nan 8.280 nan 0.000 0.503 180 A N 2.010 124.469 122.820 -0.602 0.000 3.078 180 A HA 0.152 4.472 4.320 0.000 0.000 0.279 180 A C -0.442 177.029 177.584 -0.187 0.000 1.594 180 A CA -0.095 51.728 52.037 -0.357 0.000 1.301 180 A CB -0.597 18.150 19.000 -0.422 0.000 1.162 180 A HN 0.378 nan 8.150 nan 0.000 0.585 181 D N 0.648 120.987 120.400 -0.102 0.000 2.713 181 D HA -0.176 4.464 4.640 0.000 0.000 0.231 181 D C 0.302 176.564 176.300 -0.063 0.000 1.173 181 D CA 1.757 55.720 54.000 -0.061 0.000 0.628 181 D CB -0.472 40.297 40.800 -0.052 0.000 1.033 181 D HN 0.872 nan 8.370 nan 0.000 0.419 182 E N 0.997 121.157 120.200 -0.067 0.000 2.175 182 E HA 0.294 4.644 4.350 0.000 0.000 0.278 182 E C -0.484 176.102 176.600 -0.023 0.000 0.969 182 E CA -0.387 55.983 56.400 -0.049 0.000 0.796 182 E CB 1.108 30.773 29.700 -0.058 0.000 1.104 182 E HN 0.123 nan 8.360 nan 0.000 0.395 183 E N 4.143 124.326 120.200 -0.028 0.000 2.212 183 E HA 0.537 4.887 4.350 0.000 0.000 0.268 183 E C -0.432 176.145 176.600 -0.037 0.000 0.902 183 E CA -0.795 55.587 56.400 -0.030 0.000 0.779 183 E CB 2.327 32.006 29.700 -0.036 0.000 1.172 183 E HN 0.425 nan 8.360 nan 0.000 0.409 184 R N 0.624 121.096 120.500 -0.046 0.000 2.766 184 R HA 0.600 4.940 4.340 0.000 0.000 0.270 184 R C -1.471 174.772 176.300 -0.095 0.000 1.035 184 R CA -0.942 55.120 56.100 -0.063 0.000 0.911 184 R CB 2.013 32.287 30.300 -0.044 0.000 1.243 184 R HN 0.239 nan 8.270 nan 0.000 0.460 185 V N 2.235 122.066 119.914 -0.138 0.000 2.482 185 V HA 0.357 4.477 4.120 0.000 0.000 0.295 185 V C -0.592 175.334 176.094 -0.280 0.000 1.026 185 V CA -0.649 61.532 62.300 -0.199 0.000 0.856 185 V CB 1.877 33.569 31.823 -0.217 0.000 1.001 185 V HN 0.554 nan 8.190 nan 0.000 0.424 186 V N 1.238 120.985 119.914 -0.278 0.000 2.769 186 V HA 0.673 4.793 4.120 0.000 0.000 0.312 186 V C -0.470 175.361 176.094 -0.439 0.000 1.058 186 V CA -1.287 60.803 62.300 -0.350 0.000 0.952 186 V CB 1.500 33.176 31.823 -0.244 0.000 1.019 186 V HN 0.798 nan 8.190 nan 0.000 0.445 187 W N 2.039 122.977 121.300 -0.604 0.000 2.158 187 W HA 0.542 5.202 4.660 0.000 0.000 0.339 187 W C -0.044 176.022 176.519 -0.754 0.000 1.294 187 W CA -0.398 56.477 57.345 -0.782 0.000 1.231 187 W CB 0.425 29.024 29.460 -1.435 0.000 1.143 187 W HN 0.473 nan 8.180 nan 0.000 0.571 188 L N 3.556 124.709 121.223 -0.115 0.000 2.275 188 L HA 0.435 4.775 4.340 0.000 0.000 0.288 188 L C 0.631 177.504 176.870 0.004 0.000 1.046 188 L CA -0.775 54.014 54.840 -0.085 0.000 0.805 188 L CB 0.762 42.802 42.059 -0.032 0.000 1.193 188 L HN 0.543 nan 8.230 nan 0.000 0.426 189 A N 2.202 124.989 122.820 -0.055 0.000 2.520 189 A HA 0.046 4.366 4.320 0.000 0.000 0.245 189 A C 0.903 178.470 177.584 -0.028 0.000 1.072 189 A CA -0.375 51.608 52.037 -0.091 0.000 0.761 189 A CB 0.013 18.717 19.000 -0.493 0.000 1.004 189 A HN 0.892 nan 8.150 nan 0.000 0.499 190 D N 2.320 122.755 120.400 0.057 0.000 2.263 190 D HA -0.171 4.469 4.640 0.000 0.000 0.193 190 D C -1.105 175.237 176.300 0.070 0.000 1.013 190 D CA 2.248 56.297 54.000 0.081 0.000 0.892 190 D CB -1.242 39.626 40.800 0.112 0.000 0.909 190 D HN 0.471 nan 8.370 nan 0.000 0.449 191 P HA 0.035 nan 4.420 nan 0.000 0.279 191 P C 0.154 177.488 177.300 0.056 0.000 1.451 191 P CA 0.607 63.776 63.100 0.114 0.000 0.783 191 P CB -0.042 31.796 31.700 0.229 0.000 1.490 192 L N -2.749 118.484 121.223 0.017 0.000 3.284 192 L HA 0.184 4.524 4.340 0.000 0.000 0.294 192 L C 1.157 178.017 176.870 -0.016 0.000 1.183 192 L CA 0.495 55.337 54.840 0.002 0.000 1.056 192 L CB -0.177 41.874 42.059 -0.012 0.000 1.513 192 L HN -0.119 nan 8.230 nan 0.000 0.601 193 I N -2.095 118.458 120.570 -0.030 0.000 4.025 193 I HA 0.553 4.723 4.170 0.000 0.000 0.336 193 I C 1.165 177.259 176.117 -0.039 0.000 1.390 193 I CA -1.032 60.235 61.300 -0.055 0.000 1.099 193 I CB -0.721 37.207 38.000 -0.121 0.000 1.049 193 I HN -0.048 nan 8.210 nan 0.000 0.394 194 A N 1.665 124.481 122.820 -0.008 0.000 2.632 194 A HA -0.034 4.287 4.320 0.000 0.000 0.229 194 A C 1.503 179.086 177.584 -0.002 0.000 1.047 194 A CA 0.472 52.514 52.037 0.007 0.000 0.754 194 A CB 0.196 19.214 19.000 0.030 0.000 0.969 194 A HN 0.490 nan 8.150 nan 0.000 0.509 195 E N 1.304 121.504 120.200 0.001 0.000 2.000 195 E HA -0.197 4.153 4.350 0.000 0.000 0.199 195 E C 0.235 176.835 176.600 0.001 0.000 1.011 195 E CA 1.879 58.279 56.400 -0.001 0.000 0.836 195 E CB -0.446 29.256 29.700 0.003 0.000 0.778 195 E HN 0.906 nan 8.360 nan 0.000 0.462 196 D N 1.153 121.557 120.400 0.006 0.000 2.767 196 D HA 0.139 4.779 4.640 0.000 0.000 0.231 196 D C -0.266 176.039 176.300 0.009 0.000 1.105 196 D CA 0.200 54.204 54.000 0.006 0.000 1.024 196 D CB -0.569 40.235 40.800 0.007 0.000 1.123 196 D HN -0.010 nan 8.370 nan 0.000 0.470 197 L N 1.395 122.621 121.223 0.006 0.000 2.280 197 L HA 0.336 4.676 4.340 0.000 0.000 0.287 197 L C -2.127 174.746 176.870 0.004 0.000 1.023 197 L CA -2.178 52.666 54.840 0.007 0.000 0.819 197 L CB 1.772 43.835 42.059 0.006 0.000 1.212 197 L HN -0.082 nan 8.230 nan 0.000 0.420 198 P HA 0.027 nan 4.420 nan 0.000 0.263 198 P C 0.290 177.592 177.300 0.003 0.000 1.276 198 P CA 0.260 63.363 63.100 0.005 0.000 0.986 198 P CB 0.393 32.097 31.700 0.006 0.000 1.105 199 D N 3.522 123.923 120.400 0.001 0.000 4.583 199 D HA -0.343 4.297 4.640 0.000 0.000 0.265 199 D C 1.283 177.583 176.300 0.000 0.000 0.609 199 D CA 3.064 57.064 54.000 -0.000 0.000 1.649 199 D CB -1.166 39.634 40.800 0.001 0.000 0.984 199 D HN 0.493 nan 8.370 nan 0.000 0.385 200 G N -1.501 107.300 108.800 0.002 0.000 4.025 200 G HA2 0.094 4.054 3.960 0.000 0.000 0.195 200 G HA3 0.094 4.054 3.960 0.000 0.000 0.195 200 G C 0.203 175.105 174.900 0.003 0.000 1.546 200 G CA 0.375 45.477 45.100 0.002 0.000 1.007 200 G HN 1.065 nan 8.290 nan 0.000 0.388 201 L N 0.933 122.157 121.223 0.002 0.000 0.585 201 L HA -0.103 4.237 4.340 0.000 0.000 0.356 201 L C -1.032 175.840 176.870 0.002 0.000 0.973 201 L CA 0.169 55.011 54.840 0.002 0.000 1.223 201 L CB -1.147 40.913 42.059 0.003 0.000 0.012 201 L HN 0.551 nan 8.230 nan 0.000 0.091 202 P HA 0.137 nan 4.420 nan 0.000 0.333 202 P C -0.709 176.593 177.300 0.003 0.000 1.343 202 P CA 0.165 63.266 63.100 0.002 0.000 0.761 202 P CB 0.366 32.067 31.700 0.001 0.000 1.701 203 E N -1.403 118.798 120.200 0.002 0.000 4.052 203 E HA 0.438 4.788 4.350 0.000 0.000 0.219 203 E C -0.396 176.206 176.600 0.003 0.000 1.166 203 E CA -0.186 56.216 56.400 0.003 0.000 1.338 203 E CB 0.302 30.004 29.700 0.003 0.000 1.212 203 E HN 0.406 nan 8.360 nan 0.000 0.432 204 A N 0.830 123.652 122.820 0.003 0.000 2.551 204 A HA 0.270 4.590 4.320 0.000 0.000 0.252 204 A C 0.834 178.420 177.584 0.003 0.000 1.199 204 A CA -0.199 51.839 52.037 0.003 0.000 0.972 204 A CB 0.424 19.425 19.000 0.002 0.000 1.153 204 A HN 0.363 nan 8.150 nan 0.000 0.559 205 L N 0.301 121.526 121.223 0.003 0.000 2.928 205 L HA 0.200 4.540 4.340 0.000 0.000 0.246 205 L C 0.387 177.259 176.870 0.004 0.000 1.239 205 L CA -0.306 54.536 54.840 0.004 0.000 1.035 205 L CB -0.311 41.750 42.059 0.004 0.000 1.360 205 L HN 0.502 nan 8.230 nan 0.000 0.529 206 N N 0.428 119.131 118.700 0.004 0.000 2.615 206 N HA -0.273 4.467 4.740 0.000 0.000 0.167 206 N C -0.085 175.428 175.510 0.006 0.000 0.858 206 N CA 1.160 54.213 53.050 0.005 0.000 0.890 206 N CB -0.254 38.236 38.487 0.005 0.000 0.837 206 N HN 0.194 nan 8.380 nan 0.000 0.671 207 D N 0.141 120.545 120.400 0.006 0.000 2.399 207 D HA 0.230 4.870 4.640 0.000 0.000 0.241 207 D C 0.678 176.983 176.300 0.008 0.000 1.133 207 D CA 0.433 54.438 54.000 0.008 0.000 0.890 207 D CB 0.692 41.497 40.800 0.008 0.000 1.201 207 D HN 0.484 nan 8.370 nan 0.000 0.432 208 D N -0.876 119.530 120.400 0.009 0.000 2.135 208 D HA -0.094 4.546 4.640 0.000 0.000 0.318 208 D C 0.966 177.273 176.300 0.012 0.000 1.109 208 D CA 1.614 55.620 54.000 0.010 0.000 0.952 208 D CB 0.160 40.965 40.800 0.009 0.000 1.816 208 D HN 0.548 nan 8.370 nan 0.000 0.528 209 T N -1.480 113.081 114.554 0.013 0.000 8.709 209 T HA -0.343 4.007 4.350 0.000 0.000 0.337 209 T C 0.514 175.225 174.700 0.018 0.000 1.937 209 T CA 1.394 63.503 62.100 0.016 0.000 2.878 209 T CB -1.870 67.008 68.868 0.017 0.000 2.537 209 T HN 0.348 nan 8.240 nan 0.000 1.198 210 R N 2.244 122.753 120.500 0.016 0.000 2.590 210 R HA 0.359 4.700 4.340 0.000 0.000 0.274 210 R C -2.174 174.137 176.300 0.019 0.000 1.061 210 R CA -1.256 54.854 56.100 0.017 0.000 1.081 210 R CB 0.068 30.377 30.300 0.014 0.000 0.984 210 R HN 0.277 nan 8.270 nan 0.000 0.448 211 P HA -0.107 nan 4.420 nan 0.000 0.257 211 P C -0.745 176.567 177.300 0.019 0.000 1.162 211 P CA 0.763 63.878 63.100 0.025 0.000 0.762 211 P CB 0.299 32.016 31.700 0.029 0.000 0.753 212 R N 2.227 122.737 120.500 0.017 0.000 3.006 212 R HA 0.619 4.959 4.340 0.000 0.000 0.235 212 R C -0.422 175.884 176.300 0.009 0.000 1.362 212 R CA -1.135 54.972 56.100 0.012 0.000 1.067 212 R CB 1.246 31.552 30.300 0.009 0.000 1.396 212 R HN 0.114 nan 8.270 nan 0.000 0.504 213 K N 0.352 120.755 120.400 0.004 0.000 2.098 213 K HA 0.248 4.568 4.320 0.000 0.000 0.258 213 K C -0.745 175.853 176.600 -0.003 0.000 0.973 213 K CA -0.868 55.418 56.287 -0.002 0.000 0.898 213 K CB 0.958 33.455 32.500 -0.006 0.000 1.057 213 K HN 0.308 nan 8.250 nan 0.000 0.447 214 L N 3.779 124.998 121.223 -0.008 0.000 2.360 214 L HA 0.193 4.533 4.340 0.000 0.000 0.276 214 L C 0.098 176.963 176.870 -0.009 0.000 1.121 214 L CA 0.719 55.554 54.840 -0.008 0.000 0.845 214 L CB 0.407 42.458 42.059 -0.014 0.000 1.143 214 L HN 0.554 nan 8.230 nan 0.000 0.452 215 R N 5.245 125.742 120.500 -0.005 0.000 2.532 215 R HA 0.385 4.725 4.340 0.000 0.000 0.295 215 R C -2.192 174.104 176.300 -0.006 0.000 0.968 215 R CA -1.869 54.228 56.100 -0.005 0.000 0.916 215 R CB 1.230 31.529 30.300 -0.002 0.000 1.124 215 R HN 0.362 nan 8.270 nan 0.000 0.463 216 P HA 0.060 nan 4.420 nan 0.000 0.252 216 P C -0.045 177.253 177.300 -0.005 0.000 1.635 216 P CA 0.503 63.598 63.100 -0.009 0.000 1.206 216 P CB 0.280 31.973 31.700 -0.010 0.000 1.911 217 G N 1.721 110.520 108.800 -0.002 0.000 4.302 217 G HA2 -0.052 3.908 3.960 0.000 0.000 0.137 217 G HA3 -0.052 3.908 3.960 0.000 0.000 0.137 217 G C -0.580 174.323 174.900 0.004 0.000 1.147 217 G CA -0.459 44.641 45.100 0.001 0.000 1.041 217 G HN 0.323 nan 8.290 nan 0.000 0.344 218 D N 1.501 121.905 120.400 0.005 0.000 2.438 218 D HA 0.359 4.999 4.640 0.000 0.000 0.230 218 D C 0.204 176.511 176.300 0.013 0.000 1.248 218 D CA 1.023 55.029 54.000 0.010 0.000 0.883 218 D CB 0.470 41.277 40.800 0.011 0.000 1.233 218 D HN 0.238 nan 8.370 nan 0.000 0.500 219 S N 0.336 116.047 115.700 0.019 0.000 2.462 219 S HA 0.503 4.973 4.470 0.000 0.000 0.294 219 S C -0.566 174.053 174.600 0.031 0.000 1.144 219 S CA -0.866 57.348 58.200 0.024 0.000 1.088 219 S CB 0.650 63.865 63.200 0.026 0.000 1.009 219 S HN 0.194 nan 8.310 nan 0.000 0.484 220 L N 2.645 123.889 121.223 0.035 0.000 2.334 220 L HA 0.593 4.933 4.340 0.000 0.000 0.272 220 L C -0.461 176.454 176.870 0.075 0.000 1.020 220 L CA -0.698 54.172 54.840 0.050 0.000 0.812 220 L CB 0.947 43.027 42.059 0.035 0.000 1.264 220 L HN 0.565 nan 8.230 nan 0.000 0.439 221 L N 3.776 125.066 121.223 0.112 0.000 2.264 221 L HA 0.771 5.111 4.340 0.000 0.000 0.289 221 L C -0.423 176.607 176.870 0.266 0.000 1.044 221 L CA -0.238 54.693 54.840 0.153 0.000 0.807 221 L CB 1.171 43.315 42.059 0.142 0.000 1.192 221 L HN 0.456 nan 8.230 nan 0.000 0.425 222 V N 1.738 121.800 119.914 0.246 0.000 3.074 222 V HA 0.711 4.831 4.120 0.000 0.000 0.314 222 V C -1.264 175.046 176.094 0.360 0.000 1.117 222 V CA -0.657 61.821 62.300 0.296 0.000 1.014 222 V CB 2.120 34.014 31.823 0.119 0.000 1.057 222 V HN 0.786 nan 8.190 nan 0.000 0.438 223 D N 1.649 122.306 120.400 0.429 0.000 2.432 223 D HA 0.333 4.973 4.640 0.000 0.000 0.265 223 D C 1.367 177.816 176.300 0.249 0.000 1.160 223 D CA 0.445 54.666 54.000 0.368 0.000 0.911 223 D CB 1.260 42.372 40.800 0.520 0.000 1.052 223 D HN 0.957 nan 8.370 nan 0.000 0.508 224 T N 0.715 115.368 114.554 0.164 0.000 2.721 224 T HA -0.246 4.105 4.350 0.000 0.000 0.268 224 T C 1.763 176.544 174.700 0.134 0.000 1.038 224 T CA 0.798 62.964 62.100 0.110 0.000 1.145 224 T CB -0.012 68.906 68.868 0.085 0.000 0.858 224 T HN 0.085 nan 8.240 nan 0.000 0.459 225 K N 1.712 122.235 120.400 0.204 0.000 2.063 225 K HA 0.134 4.454 4.320 0.000 0.000 0.208 225 K C 2.522 179.347 176.600 0.374 0.000 1.048 225 K CA 1.591 58.053 56.287 0.293 0.000 0.928 225 K CB -1.051 31.645 32.500 0.327 0.000 0.713 225 K HN 0.619 nan 8.250 nan 0.000 0.442 226 A N -0.922 122.148 122.820 0.416 0.000 1.908 226 A HA 0.347 4.667 4.320 0.000 0.000 0.217 226 A C 1.330 178.961 177.584 0.078 0.000 1.378 226 A CA 1.428 53.633 52.037 0.280 0.000 0.613 226 A CB -0.251 19.118 19.000 0.616 0.000 1.053 226 A HN 0.329 nan 8.150 nan 0.000 0.484 227 G N -2.518 106.439 108.800 0.261 0.000 4.398 227 G HA2 0.266 4.226 3.960 0.000 0.000 0.224 227 G HA3 0.266 4.226 3.960 0.000 0.000 0.224 227 G C -0.751 174.116 174.900 -0.057 0.000 0.991 227 G CA -0.476 44.657 45.100 0.054 0.000 1.262 227 G HN 0.261 nan 8.290 nan 0.000 0.704 228 Y N 0.741 121.003 120.300 -0.063 0.000 2.429 228 Y HA 0.704 5.254 4.550 0.000 0.000 0.342 228 Y C 0.745 176.357 175.900 -0.479 0.000 1.004 228 Y CA -0.186 57.688 58.100 -0.376 0.000 1.075 228 Y CB 2.131 40.094 38.460 -0.829 0.000 1.214 228 Y HN 0.334 nan 8.280 nan 0.000 0.455 229 A N 1.600 124.185 122.820 -0.391 0.000 2.259 229 A HA 0.625 4.945 4.320 0.000 0.000 0.278 229 A C -0.676 176.569 177.584 -0.564 0.000 1.107 229 A CA 0.247 52.110 52.037 -0.290 0.000 0.828 229 A CB 0.301 19.207 19.000 -0.157 0.000 1.111 229 A HN 0.817 nan 8.150 nan 0.000 0.498 230 F N -1.640 118.283 119.950 -0.044 0.000 2.656 230 F HA 0.212 4.739 4.527 0.000 0.000 0.384 230 F C 0.330 176.071 175.800 -0.098 0.000 0.822 230 F CA 0.823 58.731 58.000 -0.152 0.000 0.994 230 F CB 0.451 39.403 39.000 -0.080 0.000 1.019 230 F HN 0.798 nan 8.300 nan 0.000 0.611 231 E N -0.266 120.027 120.200 0.155 0.000 2.403 231 E HA 0.379 4.729 4.350 0.000 0.000 0.280 231 E C -1.319 175.330 176.600 0.082 0.000 1.101 231 E CA -0.922 55.548 56.400 0.116 0.000 0.856 231 E CB 1.710 31.496 29.700 0.143 0.000 1.303 231 E HN 0.001 nan 8.360 nan 0.000 0.441 232 R N 0.751 121.290 120.500 0.065 0.000 2.549 232 R HA 0.612 4.952 4.340 0.000 0.000 0.259 232 R C -0.494 175.835 176.300 0.047 0.000 1.095 232 R CA -0.613 55.515 56.100 0.047 0.000 1.148 232 R CB 0.823 31.146 30.300 0.038 0.000 1.181 232 R HN 0.487 nan 8.270 nan 0.000 0.571 233 I N 2.507 123.100 120.570 0.037 0.000 2.680 233 I HA 0.213 4.383 4.170 0.000 0.000 0.291 233 I C -2.353 173.780 176.117 0.026 0.000 1.244 233 I CA -2.119 59.202 61.300 0.034 0.000 1.042 233 I CB 2.081 40.102 38.000 0.035 0.000 1.277 233 I HN 0.561 nan 8.210 nan 0.000 0.423 234 P HA 0.184 nan 4.420 nan 0.000 0.263 234 P C -0.616 176.694 177.300 0.018 0.000 1.247 234 P CA -0.153 62.958 63.100 0.019 0.000 0.876 234 P CB 0.734 32.444 31.700 0.018 0.000 0.928 235 L N 5.386 126.619 121.223 0.017 0.000 2.334 235 L HA 0.418 4.758 4.340 0.000 0.000 0.275 235 L C -0.079 176.798 176.870 0.013 0.000 1.036 235 L CA -0.643 54.206 54.840 0.015 0.000 0.807 235 L CB 1.994 44.063 42.059 0.017 0.000 1.231 235 L HN 0.224 nan 8.230 nan 0.000 0.438 236 V N 2.213 122.134 119.914 0.012 0.000 2.320 236 V HA 0.604 4.724 4.120 0.000 0.000 0.268 236 V C -2.001 174.099 176.094 0.009 0.000 1.021 236 V CA -0.899 61.407 62.300 0.010 0.000 0.813 236 V CB -0.280 31.548 31.823 0.009 0.000 1.054 236 V HN 0.835 nan 8.190 nan 0.000 0.444 237 P HA 0.000 nan 4.420 nan 0.000 0.216 237 P CA 0.000 63.105 63.100 0.009 0.000 0.800 237 P CB 0.000 31.706 31.700 0.010 0.000 0.726