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 3pwx_1_A DATA FIRST_RESID 38 DATA SEQUENCE SLSDDPXASI KLLNLERENS AIAQYQSNIA NLKTTLSSQE THLDSVSESL DATA SEQUENCE KSXRDIVLWG ANGSLTDQDR SGXITELKSY RDSIESSFNA QDEEGHFLFS DATA SEQUENCE GTKTDTAALN KSSGAYVVEG NSDVRVVTVA KGVTXDSNXT AQEILDIGGG DATA SEQUENCE KNVLNQIDAL IAEFEKPSPN FQAEVDASLN AIDDTXANVL GAXTEIGGRH DATA SEQUENCE NNLDLXDGAH SENKLFVDKV SGDL 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 38 S HA 0.000 nan 4.470 nan 0.000 0.327 38 S C 0.000 174.600 174.600 0.001 0.000 1.055 38 S CA 0.000 58.200 58.200 0.001 0.000 1.107 38 S CB 0.000 63.200 63.200 0.000 0.000 0.593 39 L N 3.166 124.390 121.223 0.001 0.000 2.191 39 L HA 0.018 4.358 4.340 -0.000 0.000 0.212 39 L C 2.518 179.388 176.870 0.001 0.000 1.103 39 L CA 1.741 56.581 54.840 0.001 0.000 0.769 39 L CB -0.374 41.685 42.059 0.001 0.000 0.908 39 L HN 0.665 nan 8.230 nan 0.000 0.438 40 S N -1.700 114.000 115.700 0.001 0.000 2.453 40 S HA -0.139 4.330 4.470 -0.000 0.000 0.231 40 S C 1.459 176.060 174.600 0.001 0.000 1.005 40 S CA 0.693 58.894 58.200 0.001 0.000 0.949 40 S CB -0.330 62.871 63.200 0.001 0.000 0.774 40 S HN 0.352 nan 8.310 nan 0.000 0.510 41 D N 2.212 122.613 120.400 0.001 0.000 2.133 41 D HA -0.087 4.553 4.640 -0.000 0.000 0.192 41 D C 0.375 176.676 176.300 0.002 0.000 1.001 41 D CA 1.646 55.647 54.000 0.002 0.000 0.844 41 D CB -0.260 40.541 40.800 0.002 0.000 0.944 41 D HN 0.485 nan 8.370 nan 0.000 0.447 42 D N -0.450 119.951 120.400 0.002 0.000 2.402 42 D HA 0.256 4.895 4.640 -0.000 0.000 0.252 42 D C -2.686 173.616 176.300 0.003 0.000 1.294 42 D CA -1.956 52.045 54.000 0.003 0.000 0.948 42 D CB 1.743 42.545 40.800 0.003 0.000 1.202 42 D HN -0.132 nan 8.370 nan 0.000 0.561 46 S N 0.669 116.372 115.700 0.005 0.000 2.368 46 S HA -0.189 4.281 4.470 -0.000 0.000 0.226 46 S C 1.877 176.479 174.600 0.005 0.000 1.044 46 S CA 1.980 60.183 58.200 0.004 0.000 1.062 46 S CB -0.438 62.764 63.200 0.003 0.000 0.931 46 S HN 0.493 nan 8.310 nan 0.000 0.440 47 I N 1.371 121.944 120.570 0.005 0.000 2.361 47 I HA -0.132 4.038 4.170 -0.000 0.000 0.251 47 I C 2.310 178.431 176.117 0.007 0.000 1.133 47 I CA 1.373 62.676 61.300 0.005 0.000 1.413 47 I CB -1.271 36.732 38.000 0.005 0.000 1.073 47 I HN 0.259 nan 8.210 nan 0.000 0.424 48 K N 1.580 121.985 120.400 0.008 0.000 2.025 48 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 48 K C 2.154 178.761 176.600 0.012 0.000 1.049 48 K CA 1.143 57.436 56.287 0.010 0.000 0.933 48 K CB -0.444 32.062 32.500 0.011 0.000 0.714 48 K HN 0.143 nan 8.250 nan 0.000 0.438 49 L N 0.562 121.791 121.223 0.010 0.000 2.046 49 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 49 L C 1.999 178.874 176.870 0.008 0.000 1.077 49 L CA 1.393 56.239 54.840 0.010 0.000 0.747 49 L CB -0.240 41.824 42.059 0.008 0.000 0.896 49 L HN 0.233 nan 8.230 nan 0.000 0.432 50 L N -0.532 120.695 121.223 0.006 0.000 2.083 50 L HA -0.212 4.128 4.340 -0.000 0.000 0.209 50 L C 2.217 179.090 176.870 0.005 0.000 1.083 50 L CA 1.099 55.942 54.840 0.004 0.000 0.752 50 L CB -0.703 41.357 42.059 0.002 0.000 0.899 50 L HN 0.364 nan 8.230 nan 0.000 0.433 51 N N -0.114 118.590 118.700 0.008 0.000 2.331 51 N HA -0.065 4.674 4.740 -0.000 0.000 0.180 51 N C 1.911 177.431 175.510 0.016 0.000 1.019 51 N CA 0.994 54.051 53.050 0.011 0.000 0.881 51 N CB -0.006 38.489 38.487 0.013 0.000 0.972 51 N HN 0.338 nan 8.380 nan 0.000 0.435 52 L N 1.112 122.346 121.223 0.018 0.000 2.093 52 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 52 L C 2.211 179.090 176.870 0.016 0.000 1.085 52 L CA 0.998 55.852 54.840 0.024 0.000 0.755 52 L CB -0.304 41.772 42.059 0.028 0.000 0.904 52 L HN 0.094 nan 8.230 nan 0.000 0.435 53 E N 0.124 120.329 120.200 0.008 0.000 2.051 53 E HA -0.264 4.085 4.350 -0.000 0.000 0.192 53 E C 2.323 178.919 176.600 -0.006 0.000 0.991 53 E CA 1.149 57.549 56.400 0.000 0.000 0.799 53 E CB -0.051 29.647 29.700 -0.003 0.000 0.748 53 E HN 0.293 nan 8.360 nan 0.000 0.449 54 R N 1.043 121.540 120.500 -0.005 0.000 2.096 54 R HA -0.190 4.150 4.340 -0.000 0.000 0.235 54 R C 2.120 178.413 176.300 -0.012 0.000 1.127 54 R CA 1.714 57.806 56.100 -0.013 0.000 0.968 54 R CB -0.049 30.246 30.300 -0.008 0.000 0.861 54 R HN 0.154 nan 8.270 nan 0.000 0.440 55 E N -0.006 120.198 120.200 0.006 0.000 2.107 55 E HA -0.182 4.168 4.350 -0.000 0.000 0.191 55 E C 1.681 178.290 176.600 0.015 0.000 0.982 55 E CA 0.772 57.185 56.400 0.022 0.000 0.809 55 E CB -0.055 29.672 29.700 0.045 0.000 0.756 55 E HN 0.310 nan 8.360 nan 0.000 0.459 56 N N 0.407 119.112 118.700 0.009 0.000 2.120 56 N HA -0.164 4.576 4.740 -0.000 0.000 0.188 56 N C 1.913 177.404 175.510 -0.033 0.000 1.024 56 N CA 1.459 54.509 53.050 -0.001 0.000 0.852 56 N CB -0.283 38.205 38.487 0.002 0.000 1.003 56 N HN 0.115 nan 8.380 nan 0.000 0.424 57 S N -0.045 115.628 115.700 -0.044 0.000 2.402 57 S HA -0.001 4.469 4.470 -0.000 0.000 0.229 57 S C 1.996 176.517 174.600 -0.131 0.000 1.021 57 S CA 1.254 59.411 58.200 -0.073 0.000 0.974 57 S CB -0.234 62.929 63.200 -0.062 0.000 0.800 57 S HN 0.394 nan 8.310 nan 0.000 0.484 58 A N 2.071 124.806 122.820 -0.141 0.000 1.845 58 A HA 0.032 4.352 4.320 -0.000 0.000 0.215 58 A C 2.125 179.495 177.584 -0.356 0.000 1.195 58 A CA 1.576 53.448 52.037 -0.274 0.000 0.616 58 A CB -1.022 17.880 19.000 -0.163 0.000 0.832 58 A HN 0.624 nan 8.150 nan 0.000 0.443 59 I N 0.062 120.549 120.570 -0.138 0.000 2.145 59 I HA -0.379 3.791 4.170 -0.000 0.000 0.244 59 I C 2.894 178.902 176.117 -0.181 0.000 1.075 59 I CA 1.460 62.678 61.300 -0.136 0.000 1.332 59 I CB -0.493 37.490 38.000 -0.029 0.000 1.033 59 I HN 0.375 nan 8.210 nan 0.000 0.410 60 A N -0.300 122.442 122.820 -0.130 0.000 1.969 60 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 60 A C 2.343 179.854 177.584 -0.121 0.000 1.169 60 A CA 1.573 53.552 52.037 -0.097 0.000 0.635 60 A CB -0.568 18.391 19.000 -0.069 0.000 0.810 60 A HN 0.532 nan 8.150 nan 0.000 0.445 61 Q N -1.635 118.044 119.800 -0.202 0.000 2.049 61 Q HA -0.180 4.160 4.340 -0.000 0.000 0.198 61 Q C 1.796 177.691 176.000 -0.175 0.000 0.971 61 Q CA 1.559 57.231 55.803 -0.217 0.000 0.833 61 Q CB -0.210 28.345 28.738 -0.305 0.000 0.896 61 Q HN 0.739 nan 8.270 nan 0.000 0.434 62 Y N 0.991 121.203 120.300 -0.147 0.000 2.165 62 Y HA -0.225 4.325 4.550 -0.000 0.000 0.286 62 Y C 2.271 178.112 175.900 -0.098 0.000 1.155 62 Y CA 1.341 59.353 58.100 -0.146 0.000 1.164 62 Y CB -0.385 37.885 38.460 -0.315 0.000 0.978 62 Y HN 0.229 nan 8.280 nan 0.000 0.513 63 Q N -1.247 118.561 119.800 0.012 0.000 2.297 63 Q HA -0.128 4.212 4.340 -0.000 0.000 0.204 63 Q C 2.460 178.490 176.000 0.050 0.000 0.962 63 Q CA 1.254 57.092 55.803 0.058 0.000 0.879 63 Q CB -0.225 28.531 28.738 0.031 0.000 0.947 63 Q HN 0.379 nan 8.270 nan 0.000 0.462 64 S N 0.782 116.493 115.700 0.019 0.000 2.406 64 S HA -0.088 4.382 4.470 -0.000 0.000 0.228 64 S C 1.520 176.142 174.600 0.036 0.000 1.020 64 S CA 0.863 59.073 58.200 0.016 0.000 0.965 64 S CB 0.050 63.243 63.200 -0.011 0.000 0.798 64 S HN 0.318 nan 8.310 nan 0.000 0.488 65 N N 1.754 120.489 118.700 0.059 0.000 2.142 65 N HA 0.079 4.819 4.740 -0.000 0.000 0.186 65 N C 1.695 177.253 175.510 0.080 0.000 1.023 65 N CA 1.436 54.531 53.050 0.075 0.000 0.852 65 N CB -0.464 38.096 38.487 0.123 0.000 0.998 65 N HN 0.473 nan 8.380 nan 0.000 0.424 66 I N 0.802 121.432 120.570 0.101 0.000 2.163 66 I HA -0.203 3.967 4.170 -0.000 0.000 0.240 66 I C 2.283 178.448 176.117 0.080 0.000 1.081 66 I CA 0.987 62.345 61.300 0.097 0.000 1.353 66 I CB -0.470 37.606 38.000 0.127 0.000 1.054 66 I HN 0.048 nan 8.210 nan 0.000 0.407 67 A N 1.297 124.160 122.820 0.071 0.000 1.917 67 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 67 A C 2.039 179.655 177.584 0.053 0.000 1.182 67 A CA 2.101 54.173 52.037 0.059 0.000 0.633 67 A CB -0.730 18.296 19.000 0.042 0.000 0.819 67 A HN 0.450 nan 8.150 nan 0.000 0.448 68 N N -0.511 118.216 118.700 0.045 0.000 2.331 68 N HA -0.090 4.650 4.740 -0.000 0.000 0.180 68 N C 1.519 177.052 175.510 0.039 0.000 1.019 68 N CA 1.257 54.329 53.050 0.037 0.000 0.881 68 N CB -0.405 38.099 38.487 0.028 0.000 0.972 68 N HN 0.445 nan 8.380 nan 0.000 0.435 69 L N 1.794 123.043 121.223 0.043 0.000 2.109 69 L HA -0.002 4.338 4.340 -0.000 0.000 0.207 69 L C 1.760 178.650 176.870 0.033 0.000 1.086 69 L CA 1.613 56.470 54.840 0.029 0.000 0.760 69 L CB -0.400 41.674 42.059 0.025 0.000 0.910 69 L HN -0.066 nan 8.230 nan 0.000 0.437 70 K N -1.151 119.296 120.400 0.079 0.000 2.152 70 K HA -0.133 4.187 4.320 -0.000 0.000 0.206 70 K C 1.873 178.576 176.600 0.172 0.000 1.048 70 K CA 1.763 58.156 56.287 0.177 0.000 0.933 70 K CB -0.348 32.277 32.500 0.208 0.000 0.721 70 K HN 0.378 nan 8.250 nan 0.000 0.447 71 T N 0.516 115.125 114.554 0.092 0.000 2.857 71 T HA -0.079 4.270 4.350 -0.000 0.000 0.266 71 T C 1.872 176.603 174.700 0.052 0.000 1.048 71 T CA 1.468 63.607 62.100 0.065 0.000 1.139 71 T CB -0.112 68.779 68.868 0.039 0.000 0.874 71 T HN 0.245 nan 8.240 nan 0.000 0.455 72 T N 2.028 116.604 114.554 0.036 0.000 2.942 72 T HA 0.183 4.533 4.350 -0.000 0.000 0.265 72 T C 1.933 176.641 174.700 0.013 0.000 1.062 72 T CA 0.561 62.669 62.100 0.014 0.000 1.139 72 T CB -0.202 68.667 68.868 0.002 0.000 0.883 72 T HN 0.233 nan 8.240 nan 0.000 0.468 73 L N 0.615 121.844 121.223 0.010 0.000 2.072 73 L HA -0.045 4.295 4.340 -0.000 0.000 0.205 73 L C 2.837 179.746 176.870 0.065 0.000 1.079 73 L CA 0.881 55.706 54.840 -0.025 0.000 0.752 73 L CB -0.550 41.374 42.059 -0.226 0.000 0.906 73 L HN 0.212 nan 8.230 nan 0.000 0.436 74 S N -0.644 115.146 115.700 0.150 0.000 2.370 74 S HA -0.227 4.243 4.470 -0.000 0.000 0.226 74 S C 2.202 176.844 174.600 0.069 0.000 1.033 74 S CA 1.657 59.949 58.200 0.154 0.000 1.011 74 S CB -0.282 62.985 63.200 0.111 0.000 0.852 74 S HN 0.378 nan 8.310 nan 0.000 0.457 75 S N 1.154 116.882 115.700 0.047 0.000 2.374 75 S HA -0.226 4.243 4.470 -0.000 0.000 0.227 75 S C 1.971 176.616 174.600 0.075 0.000 1.037 75 S CA 1.492 59.706 58.200 0.022 0.000 1.024 75 S CB -0.352 62.866 63.200 0.030 0.000 0.861 75 S HN 0.557 nan 8.310 nan 0.000 0.456 76 Q N -0.014 119.852 119.800 0.111 0.000 2.167 76 Q HA -0.084 4.255 4.340 -0.000 0.000 0.202 76 Q C 2.215 178.368 176.000 0.256 0.000 0.970 76 Q CA 1.400 57.348 55.803 0.241 0.000 0.855 76 Q CB -0.122 28.737 28.738 0.200 0.000 0.911 76 Q HN 0.638 nan 8.270 nan 0.000 0.438 77 E N -0.338 119.944 120.200 0.136 0.000 2.072 77 E HA -0.140 4.210 4.350 -0.000 0.000 0.191 77 E C 1.893 178.516 176.600 0.038 0.000 0.985 77 E CA 1.377 57.833 56.400 0.094 0.000 0.801 77 E CB 0.172 29.928 29.700 0.093 0.000 0.750 77 E HN 0.263 nan 8.360 nan 0.000 0.452 78 T N 0.188 114.728 114.554 -0.025 0.000 2.684 78 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 78 T C 1.528 176.148 174.700 -0.134 0.000 1.036 78 T CA 1.221 63.248 62.100 -0.122 0.000 1.148 78 T CB -0.299 68.421 68.868 -0.247 0.000 0.863 78 T HN 0.291 nan 8.240 nan 0.000 0.436 79 H N 0.745 119.853 119.070 0.064 0.000 2.389 79 H HA 0.105 4.661 4.556 -0.000 0.000 0.299 79 H C 2.375 177.655 175.328 -0.080 0.000 1.081 79 H CA 0.921 56.993 56.048 0.039 0.000 1.345 79 H CB -0.448 29.429 29.762 0.191 0.000 1.393 79 H HN 0.311 nan 8.280 nan 0.000 0.520 80 L N 0.274 121.528 121.223 0.052 0.000 2.056 80 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 80 L C 2.369 179.204 176.870 -0.058 0.000 1.078 80 L CA 1.219 56.012 54.840 -0.079 0.000 0.749 80 L CB -0.360 41.678 42.059 -0.035 0.000 0.901 80 L HN 0.146 nan 8.230 nan 0.000 0.433 81 D N -0.403 119.983 120.400 -0.023 0.000 2.116 81 D HA -0.248 4.392 4.640 -0.000 0.000 0.193 81 D C 2.374 178.655 176.300 -0.030 0.000 0.998 81 D CA 1.710 55.696 54.000 -0.023 0.000 0.836 81 D CB 0.061 40.849 40.800 -0.019 0.000 0.951 81 D HN 0.132 nan 8.370 nan 0.000 0.449 82 S N -1.143 114.539 115.700 -0.029 0.000 2.368 82 S HA -0.125 4.345 4.470 -0.000 0.000 0.225 82 S C 2.125 176.707 174.600 -0.029 0.000 1.030 82 S CA 1.324 59.515 58.200 -0.014 0.000 0.999 82 S CB -0.463 62.744 63.200 0.010 0.000 0.844 82 S HN 0.174 nan 8.310 nan 0.000 0.459 83 V N 2.381 122.241 119.914 -0.090 0.000 2.392 83 V HA -0.152 3.967 4.120 -0.000 0.000 0.249 83 V C 2.904 178.960 176.094 -0.063 0.000 1.059 83 V CA 2.117 64.343 62.300 -0.123 0.000 1.051 83 V CB -1.143 30.495 31.823 -0.309 0.000 0.658 83 V HN 0.816 nan 8.190 nan 0.000 0.455 84 S N -0.424 115.242 115.700 -0.057 0.000 2.387 84 S HA -0.200 4.269 4.470 -0.000 0.000 0.226 84 S C 1.819 176.390 174.600 -0.048 0.000 1.026 84 S CA 1.434 59.609 58.200 -0.041 0.000 0.972 84 S CB -0.391 62.790 63.200 -0.032 0.000 0.814 84 S HN 0.671 nan 8.310 nan 0.000 0.477 85 E N 1.310 121.484 120.200 -0.044 0.000 2.085 85 E HA -0.078 4.271 4.350 -0.000 0.000 0.194 85 E C 2.230 178.762 176.600 -0.114 0.000 0.994 85 E CA 1.503 57.868 56.400 -0.059 0.000 0.801 85 E CB -0.215 29.471 29.700 -0.024 0.000 0.743 85 E HN 0.589 nan 8.360 nan 0.000 0.453 86 S N 0.541 116.203 115.700 -0.063 0.000 2.402 86 S HA -0.074 4.396 4.470 -0.000 0.000 0.229 86 S C 1.919 176.430 174.600 -0.149 0.000 1.021 86 S CA 0.634 58.783 58.200 -0.084 0.000 0.974 86 S CB -0.067 63.194 63.200 0.102 0.000 0.800 86 S HN 0.184 nan 8.310 nan 0.000 0.484 87 L N 0.848 122.019 121.223 -0.087 0.000 2.156 87 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 87 L C 2.463 179.269 176.870 -0.107 0.000 1.095 87 L CA 0.949 55.745 54.840 -0.074 0.000 0.770 87 L CB -0.325 41.711 42.059 -0.038 0.000 0.914 87 L HN 0.174 nan 8.230 nan 0.000 0.439 88 K N 0.461 120.788 120.400 -0.122 0.000 1.985 88 K HA -0.055 4.265 4.320 -0.000 0.000 0.210 88 K C 1.133 177.627 176.600 -0.177 0.000 1.047 88 K CA 1.044 57.261 56.287 -0.118 0.000 0.932 88 K CB -0.309 32.133 32.500 -0.097 0.000 0.716 88 K HN 0.156 nan 8.250 nan 0.000 0.439 92 D N 1.111 121.520 120.400 0.015 0.000 2.178 92 D HA -0.028 4.612 4.640 -0.000 0.000 0.202 92 D C 1.734 178.123 176.300 0.148 0.000 0.974 92 D CA 1.173 55.215 54.000 0.070 0.000 0.841 92 D CB 0.131 40.957 40.800 0.045 0.000 0.953 92 D HN 0.348 nan 8.370 nan 0.000 0.478 93 I N 0.082 120.731 120.570 0.132 0.000 2.233 93 I HA -0.201 3.969 4.170 -0.000 0.000 0.243 93 I C 2.375 178.655 176.117 0.272 0.000 1.093 93 I CA 0.463 61.886 61.300 0.205 0.000 1.380 93 I CB -0.106 38.006 38.000 0.187 0.000 1.067 93 I HN -0.136 nan 8.210 nan 0.000 0.413 94 V N 1.240 121.267 119.914 0.189 0.000 2.282 94 V HA -0.317 3.803 4.120 -0.000 0.000 0.249 94 V C 2.443 178.663 176.094 0.210 0.000 1.057 94 V CA 1.892 64.308 62.300 0.194 0.000 1.032 94 V CB -0.637 31.212 31.823 0.044 0.000 0.645 94 V HN 0.360 nan 8.190 nan 0.000 0.447 95 L N -1.444 119.868 121.223 0.148 0.000 2.013 95 L HA -0.257 4.083 4.340 -0.000 0.000 0.212 95 L C 2.457 179.414 176.870 0.145 0.000 1.073 95 L CA 2.252 57.160 54.840 0.114 0.000 0.753 95 L CB -0.588 41.515 42.059 0.072 0.000 0.890 95 L HN 0.523 nan 8.230 nan 0.000 0.432 96 W N 1.018 122.367 121.300 0.082 0.000 2.381 96 W HA -0.089 4.571 4.660 -0.000 0.000 0.321 96 W C 2.296 178.867 176.519 0.087 0.000 1.196 96 W CA 1.789 59.178 57.345 0.072 0.000 1.304 96 W CB -0.882 28.615 29.460 0.061 0.000 1.166 96 W HN 0.187 nan 8.180 nan 0.000 0.473 97 G N 0.871 109.957 108.800 0.477 0.000 2.532 97 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.222 97 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.222 97 G C 0.910 175.948 174.900 0.230 0.000 1.102 97 G CA 0.765 46.043 45.100 0.297 0.000 0.742 97 G HN 0.376 nan 8.290 nan 0.000 0.577 98 A N 0.959 123.966 122.820 0.312 0.000 2.752 98 A HA 0.223 4.543 4.320 -0.000 0.000 0.292 98 A C 0.338 178.058 177.584 0.227 0.000 1.597 98 A CA -0.120 52.105 52.037 0.313 0.000 1.241 98 A CB -0.428 18.687 19.000 0.192 0.000 1.061 98 A HN 0.300 nan 8.150 nan 0.000 0.576 99 N N 1.760 120.597 118.700 0.229 0.000 2.426 99 N HA 0.220 4.960 4.740 -0.000 0.000 0.257 99 N C 1.364 176.882 175.510 0.013 0.000 1.002 99 N CA 0.543 53.636 53.050 0.071 0.000 0.942 99 N CB 1.748 40.239 38.487 0.005 0.000 1.112 99 N HN 0.560 nan 8.380 nan 0.000 0.499 100 G N 1.217 110.021 108.800 0.007 0.000 2.422 100 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.218 100 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.218 100 G C 0.221 175.096 174.900 -0.042 0.000 1.140 100 G CA 0.506 45.596 45.100 -0.017 0.000 0.775 100 G HN 0.457 nan 8.290 nan 0.000 0.545 101 S N 0.772 116.453 115.700 -0.031 0.000 2.505 101 S HA 0.535 5.005 4.470 -0.000 0.000 0.280 101 S C 1.421 175.996 174.600 -0.041 0.000 1.197 101 S CA -0.038 58.145 58.200 -0.028 0.000 1.138 101 S CB 0.821 64.021 63.200 -0.000 0.000 1.010 101 S HN 0.803 nan 8.310 nan 0.000 0.480 102 L N 1.890 123.063 121.223 -0.084 0.000 2.553 102 L HA -0.333 4.007 4.340 -0.000 0.000 0.245 102 L C 2.011 178.832 176.870 -0.082 0.000 1.547 102 L CA 2.592 57.365 54.840 -0.110 0.000 0.787 102 L CB -2.480 39.524 42.059 -0.092 0.000 1.226 102 L HN 1.119 nan 8.230 nan 0.000 0.399 103 T N -0.298 114.227 114.554 -0.048 0.000 3.852 103 T HA -0.245 4.105 4.350 -0.000 0.000 0.361 103 T C 0.793 175.461 174.700 -0.053 0.000 0.759 103 T CA 1.873 63.952 62.100 -0.035 0.000 1.899 103 T CB -2.013 66.851 68.868 -0.006 0.000 1.822 103 T HN 1.412 nan 8.240 nan 0.000 0.778 104 D N -0.391 119.970 120.400 -0.065 0.000 2.149 104 D HA -0.138 4.502 4.640 -0.000 0.000 0.198 104 D C 1.840 178.117 176.300 -0.038 0.000 0.990 104 D CA 1.138 55.096 54.000 -0.070 0.000 0.839 104 D CB -0.107 40.652 40.800 -0.068 0.000 0.948 104 D HN 0.355 nan 8.370 nan 0.000 0.460 105 Q N 0.256 120.041 119.800 -0.025 0.000 2.187 105 Q HA -0.107 4.232 4.340 -0.000 0.000 0.199 105 Q C 1.614 177.608 176.000 -0.011 0.000 0.957 105 Q CA 0.919 56.716 55.803 -0.011 0.000 0.857 105 Q CB -0.325 28.408 28.738 -0.010 0.000 0.929 105 Q HN 0.379 nan 8.270 nan 0.000 0.453 106 D N 0.405 120.792 120.400 -0.021 0.000 2.182 106 D HA -0.163 4.477 4.640 -0.000 0.000 0.201 106 D C 1.181 177.470 176.300 -0.019 0.000 0.986 106 D CA 0.701 54.686 54.000 -0.025 0.000 0.847 106 D CB 0.154 40.933 40.800 -0.035 0.000 0.942 106 D HN 0.188 nan 8.370 nan 0.000 0.467 107 R N 0.212 120.697 120.500 -0.026 0.000 2.377 107 R HA -0.056 4.284 4.340 -0.000 0.000 0.207 107 R C 2.099 178.435 176.300 0.060 0.000 1.075 107 R CA 0.512 56.605 56.100 -0.011 0.000 1.035 107 R CB -0.185 30.052 30.300 -0.105 0.000 0.857 107 R HN 0.075 nan 8.270 nan 0.000 0.475 108 S N -0.118 115.608 115.700 0.042 0.000 2.461 108 S HA 0.012 4.482 4.470 -0.000 0.000 0.228 108 S C 1.054 175.687 174.600 0.056 0.000 1.005 108 S CA 0.380 58.614 58.200 0.057 0.000 0.942 108 S CB 0.219 63.441 63.200 0.036 0.000 0.776 108 S HN 0.366 nan 8.310 nan 0.000 0.514 112 T N 1.289 115.883 114.554 0.067 0.000 2.720 112 T HA -0.144 4.206 4.350 -0.000 0.000 0.268 112 T C 1.532 176.233 174.700 0.003 0.000 1.037 112 T CA 1.644 63.761 62.100 0.028 0.000 1.144 112 T CB -0.137 68.740 68.868 0.015 0.000 0.864 112 T HN 0.271 nan 8.240 nan 0.000 0.444 113 E N 0.767 120.981 120.200 0.025 0.000 2.150 113 E HA 0.012 4.362 4.350 -0.000 0.000 0.193 113 E C 2.334 178.976 176.600 0.069 0.000 0.985 113 E CA 0.543 56.942 56.400 -0.002 0.000 0.814 113 E CB -0.280 29.474 29.700 0.090 0.000 0.752 113 E HN 0.469 nan 8.360 nan 0.000 0.466 114 L N 0.832 122.134 121.223 0.132 0.000 1.994 114 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 114 L C 2.504 179.424 176.870 0.084 0.000 1.071 114 L CA 1.394 56.318 54.840 0.140 0.000 0.745 114 L CB -0.343 41.758 42.059 0.071 0.000 0.892 114 L HN 0.024 nan 8.230 nan 0.000 0.431 115 K N -0.716 119.711 120.400 0.045 0.000 2.152 115 K HA -0.169 4.150 4.320 -0.000 0.000 0.206 115 K C 2.344 178.941 176.600 -0.007 0.000 1.048 115 K CA 1.389 57.696 56.287 0.033 0.000 0.933 115 K CB -0.140 32.380 32.500 0.033 0.000 0.721 115 K HN 0.138 nan 8.250 nan 0.000 0.447 116 S N -0.083 115.561 115.700 -0.092 0.000 2.345 116 S HA -0.122 4.348 4.470 -0.000 0.000 0.220 116 S C 1.696 176.171 174.600 -0.209 0.000 1.031 116 S CA 1.187 59.259 58.200 -0.215 0.000 0.996 116 S CB -0.199 62.735 63.200 -0.444 0.000 0.882 116 S HN 0.272 nan 8.310 nan 0.000 0.445 117 Y N 1.516 121.825 120.300 0.015 0.000 2.242 117 Y HA 0.056 4.605 4.550 -0.001 0.000 0.291 117 Y C 2.478 178.374 175.900 -0.007 0.000 1.137 117 Y CA 0.843 58.946 58.100 0.005 0.000 1.181 117 Y CB -0.519 37.943 38.460 0.003 0.000 0.989 117 Y HN 0.143 nan 8.280 nan 0.000 0.527 118 R N 0.616 121.184 120.500 0.114 0.000 2.096 118 R HA -0.200 4.139 4.340 -0.000 0.000 0.240 118 R C 1.342 177.649 176.300 0.012 0.000 1.139 118 R CA 2.273 58.392 56.100 0.033 0.000 0.952 118 R CB -0.270 30.052 30.300 0.037 0.000 0.854 118 R HN 0.280 nan 8.270 nan 0.000 0.436 119 D N -0.487 119.936 120.400 0.038 0.000 2.103 119 D HA -0.117 4.523 4.640 -0.000 0.000 0.199 119 D C 1.833 178.162 176.300 0.047 0.000 0.978 119 D CA 1.432 55.463 54.000 0.053 0.000 0.829 119 D CB -0.493 40.336 40.800 0.049 0.000 0.981 119 D HN 0.183 nan 8.370 nan 0.000 0.464 120 S N 0.010 115.734 115.700 0.040 0.000 2.402 120 S HA -0.163 4.307 4.470 -0.000 0.000 0.233 120 S C 2.025 176.659 174.600 0.058 0.000 1.030 120 S CA 0.805 59.038 58.200 0.055 0.000 1.003 120 S CB -0.307 62.933 63.200 0.066 0.000 0.813 120 S HN 0.193 nan 8.310 nan 0.000 0.477 121 I N 0.986 121.590 120.570 0.056 0.000 2.500 121 I HA -0.052 4.117 4.170 -0.000 0.000 0.252 121 I C 2.605 178.785 176.117 0.104 0.000 1.142 121 I CA 1.342 62.674 61.300 0.052 0.000 1.451 121 I CB -0.295 37.742 38.000 0.063 0.000 1.093 121 I HN 0.474 nan 8.210 nan 0.000 0.430 122 E N 0.656 120.889 120.200 0.055 0.000 2.077 122 E HA -0.215 4.134 4.350 -0.000 0.000 0.193 122 E C 2.217 178.895 176.600 0.130 0.000 0.989 122 E CA 1.566 58.014 56.400 0.080 0.000 0.800 122 E CB 0.054 29.784 29.700 0.050 0.000 0.746 122 E HN 0.294 nan 8.360 nan 0.000 0.452 123 S N 0.031 115.790 115.700 0.099 0.000 2.383 123 S HA -0.127 4.342 4.470 -0.000 0.000 0.229 123 S C 2.066 176.713 174.600 0.079 0.000 1.030 123 S CA 1.252 59.511 58.200 0.098 0.000 1.002 123 S CB -0.145 63.103 63.200 0.081 0.000 0.829 123 S HN 0.275 nan 8.310 nan 0.000 0.467 124 S N 0.639 116.358 115.700 0.033 0.000 2.371 124 S HA 0.056 4.526 4.470 -0.000 0.000 0.224 124 S C 1.350 175.898 174.600 -0.088 0.000 1.029 124 S CA 0.850 59.023 58.200 -0.045 0.000 0.978 124 S CB -0.339 62.789 63.200 -0.120 0.000 0.833 124 S HN 0.484 nan 8.310 nan 0.000 0.466 125 F N 1.925 121.886 119.950 0.018 0.000 2.604 125 F HA 0.153 4.680 4.527 0.000 0.000 0.298 125 F C 1.553 177.492 175.800 0.231 0.000 1.131 125 F CA 0.395 58.406 58.000 0.018 0.000 1.457 125 F CB -0.136 38.802 39.000 -0.103 0.000 1.095 125 F HN 0.117 nan 8.300 nan 0.000 0.574 126 N N 0.079 118.981 118.700 0.337 0.000 2.214 126 N HA 0.229 4.969 4.740 -0.000 0.000 0.214 126 N C 0.277 175.995 175.510 0.347 0.000 1.132 126 N CA 0.094 53.361 53.050 0.361 0.000 0.856 126 N CB 0.044 38.689 38.487 0.264 0.000 1.020 126 N HN -0.010 nan 8.380 nan 0.000 0.509 127 A N 0.594 123.492 122.820 0.129 0.000 2.555 127 A HA 0.100 4.420 4.320 -0.000 0.000 0.233 127 A C 0.366 177.890 177.584 -0.100 0.000 1.060 127 A CA 0.507 52.456 52.037 -0.147 0.000 0.759 127 A CB 0.312 18.860 19.000 -0.754 0.000 0.995 127 A HN 0.300 nan 8.150 nan 0.000 0.506 128 Q N 0.115 119.806 119.800 -0.182 0.000 2.399 128 Q HA 0.442 4.782 4.340 -0.000 0.000 0.276 128 Q C -0.902 174.997 176.000 -0.167 0.000 1.098 128 Q CA -0.883 54.751 55.803 -0.281 0.000 0.827 128 Q CB 1.796 30.263 28.738 -0.452 0.000 1.386 128 Q HN 0.887 nan 8.270 nan 0.000 0.443 129 D N -0.472 119.836 120.400 -0.154 0.000 2.478 129 D HA 0.022 4.662 4.640 -0.000 0.000 0.274 129 D C 0.249 176.476 176.300 -0.123 0.000 1.234 129 D CA -0.324 53.619 54.000 -0.095 0.000 1.069 129 D CB 0.546 41.313 40.800 -0.055 0.000 1.113 129 D HN 0.433 nan 8.370 nan 0.000 0.571 130 E N -0.732 119.414 120.200 -0.090 0.000 2.204 130 E HA -0.119 4.231 4.350 -0.000 0.000 0.194 130 E C 1.532 178.049 176.600 -0.139 0.000 0.989 130 E CA 1.194 57.539 56.400 -0.092 0.000 0.824 130 E CB -0.403 29.262 29.700 -0.058 0.000 0.756 130 E HN 0.632 nan 8.360 nan 0.000 0.477 131 E N -0.190 119.895 120.200 -0.192 0.000 2.274 131 E HA 0.052 4.402 4.350 -0.000 0.000 0.194 131 E C 1.108 177.451 176.600 -0.429 0.000 0.996 131 E CA 0.539 56.753 56.400 -0.310 0.000 0.840 131 E CB 0.006 29.455 29.700 -0.418 0.000 0.772 131 E HN 0.333 nan 8.360 nan 0.000 0.491 132 G N 1.212 109.777 108.800 -0.391 0.000 2.148 132 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.203 132 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.203 132 G C -0.361 174.266 174.900 -0.454 0.000 0.993 132 G CA -0.185 44.675 45.100 -0.400 0.000 0.661 132 G HN 0.423 nan 8.290 nan 0.000 0.518 133 H N -0.804 118.128 119.070 -0.231 0.000 2.525 133 H HA 0.509 5.065 4.556 -0.000 0.000 0.339 133 H C -0.020 175.137 175.328 -0.285 0.000 1.109 133 H CA -0.663 55.267 56.048 -0.198 0.000 1.352 133 H CB 0.581 30.294 29.762 -0.081 0.000 1.461 133 H HN 0.104 nan 8.280 nan 0.000 0.533 134 F N 3.089 123.101 119.950 0.103 0.000 2.494 134 F HA -0.056 4.471 4.527 -0.000 0.000 0.369 134 F C 0.916 176.697 175.800 -0.032 0.000 1.098 134 F CA -0.384 57.635 58.000 0.032 0.000 1.154 134 F CB 0.329 39.364 39.000 0.057 0.000 1.103 134 F HN 0.503 nan 8.300 nan 0.000 0.549 135 L N 3.027 124.232 121.223 -0.031 0.000 2.129 135 L HA -0.194 4.146 4.340 -0.000 0.000 0.212 135 L C 1.347 178.010 176.870 -0.345 0.000 1.087 135 L CA 1.875 56.525 54.840 -0.318 0.000 0.757 135 L CB -0.822 40.831 42.059 -0.678 0.000 0.896 135 L HN 0.566 nan 8.230 nan 0.000 0.434 136 F N -2.974 117.076 119.950 0.168 0.000 2.724 136 F HA 0.179 4.706 4.527 -0.001 0.000 0.310 136 F C 1.727 177.601 175.800 0.124 0.000 1.107 136 F CA -0.163 57.933 58.000 0.160 0.000 1.218 136 F CB 0.165 39.312 39.000 0.246 0.000 1.042 136 F HN -0.229 nan 8.300 nan 0.000 0.540 137 S N 0.236 116.080 115.700 0.240 0.000 2.634 137 S HA 0.335 4.804 4.470 -0.000 0.000 0.221 137 S C 1.349 176.005 174.600 0.092 0.000 0.952 137 S CA 0.527 58.810 58.200 0.140 0.000 0.930 137 S CB -0.421 62.847 63.200 0.113 0.000 0.780 137 S HN 0.683 nan 8.310 nan 0.000 0.498 138 G N 2.240 111.100 108.800 0.100 0.000 2.550 138 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.277 138 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.277 138 G C 0.798 175.722 174.900 0.040 0.000 1.190 138 G CA 0.534 45.671 45.100 0.062 0.000 0.971 138 G HN 0.681 nan 8.290 nan 0.000 0.559 139 T N -1.298 113.270 114.554 0.024 0.000 3.129 139 T HA 0.332 4.682 4.350 -0.000 0.000 0.251 139 T C 1.006 175.714 174.700 0.012 0.000 1.117 139 T CA 1.269 63.375 62.100 0.009 0.000 1.034 139 T CB 0.094 68.963 68.868 0.002 0.000 0.968 139 T HN 0.573 nan 8.240 nan 0.000 0.526 140 K N 2.890 123.306 120.400 0.026 0.000 2.518 140 K HA 0.167 4.487 4.320 -0.000 0.000 0.244 140 K C 1.236 177.882 176.600 0.078 0.000 1.232 140 K CA -0.082 56.224 56.287 0.033 0.000 1.189 140 K CB 0.106 32.614 32.500 0.014 0.000 1.737 140 K HN 0.423 nan 8.250 nan 0.000 0.333 141 T N -2.272 112.329 114.554 0.078 0.000 2.962 141 T HA -0.094 4.256 4.350 -0.000 0.000 0.270 141 T C 0.928 175.817 174.700 0.316 0.000 1.088 141 T CA 0.906 63.085 62.100 0.130 0.000 1.127 141 T CB 0.069 68.895 68.868 -0.070 0.000 0.883 141 T HN 0.253 nan 8.240 nan 0.000 0.493 142 D N 1.679 122.244 120.400 0.274 0.000 2.340 142 D HA 0.084 4.724 4.640 -0.000 0.000 0.217 142 D C 0.669 177.180 176.300 0.352 0.000 1.081 142 D CA 0.294 54.516 54.000 0.370 0.000 0.842 142 D CB 0.527 41.460 40.800 0.220 0.000 0.934 142 D HN 0.514 nan 8.370 nan 0.000 0.511 143 T N -0.685 113.960 114.554 0.151 0.000 2.779 143 T HA 0.554 4.904 4.350 -0.000 0.000 0.280 143 T C 0.003 174.272 174.700 -0.718 0.000 0.987 143 T CA -0.733 61.273 62.100 -0.157 0.000 0.966 143 T CB 1.856 70.679 68.868 -0.076 0.000 0.933 143 T HN 0.009 nan 8.240 nan 0.000 0.442 144 A N 3.391 125.499 122.820 -1.186 0.000 2.565 144 A HA 0.516 4.836 4.320 -0.000 0.000 0.237 144 A C 1.749 179.015 177.584 -0.531 0.000 1.053 144 A CA 0.271 51.526 52.037 -1.304 0.000 0.755 144 A CB -0.531 18.080 19.000 -0.647 0.000 0.980 144 A HN 1.501 nan 8.150 nan 0.000 0.506 145 A N 2.613 125.253 122.820 -0.299 0.000 1.969 145 A HA 0.245 4.565 4.320 -0.000 0.000 0.218 145 A C 0.810 178.350 177.584 -0.073 0.000 1.169 145 A CA 1.027 53.016 52.037 -0.079 0.000 0.635 145 A CB -0.236 18.814 19.000 0.083 0.000 0.810 145 A HN 0.734 nan 8.150 nan 0.000 0.445 146 L N -0.208 120.983 121.223 -0.053 0.000 2.386 146 L HA 0.448 4.788 4.340 -0.000 0.000 0.271 146 L C -0.867 176.015 176.870 0.020 0.000 0.993 146 L CA -0.738 54.102 54.840 0.000 0.000 0.819 146 L CB 2.011 44.097 42.059 0.046 0.000 1.294 146 L HN 0.191 nan 8.230 nan 0.000 0.414 147 N N 1.992 120.715 118.700 0.038 0.000 2.249 147 N HA 0.301 5.041 4.740 -0.000 0.000 0.296 147 N C -0.640 174.875 175.510 0.007 0.000 1.051 147 N CA -0.424 52.634 53.050 0.013 0.000 0.815 147 N CB 2.676 41.147 38.487 -0.028 0.000 1.487 147 N HN 0.560 nan 8.380 nan 0.000 0.475 148 K N 1.063 121.433 120.400 -0.051 0.000 2.402 148 K HA 0.196 4.516 4.320 -0.000 0.000 0.204 148 K C 0.731 177.232 176.600 -0.165 0.000 1.056 148 K CA 0.007 56.162 56.287 -0.221 0.000 1.069 148 K CB 0.358 32.603 32.500 -0.423 0.000 0.888 148 K HN 0.422 nan 8.250 nan 0.000 0.546 149 S N 0.844 116.490 115.700 -0.090 0.000 2.428 149 S HA -0.173 4.296 4.470 -0.000 0.000 0.240 149 S C 1.574 176.130 174.600 -0.072 0.000 1.036 149 S CA 2.092 60.252 58.200 -0.067 0.000 1.009 149 S CB -0.155 63.019 63.200 -0.044 0.000 0.803 149 S HN 0.534 nan 8.310 nan 0.000 0.486 150 S N -0.543 115.107 115.700 -0.083 0.000 2.593 150 S HA 0.408 4.878 4.470 -0.000 0.000 0.217 150 S C 1.475 176.027 174.600 -0.081 0.000 0.966 150 S CA 0.757 58.915 58.200 -0.069 0.000 0.914 150 S CB 0.271 63.438 63.200 -0.056 0.000 0.776 150 S HN 0.765 nan 8.310 nan 0.000 0.523 151 G N 0.395 109.126 108.800 -0.115 0.000 2.234 151 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.235 151 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.235 151 G C 0.165 174.965 174.900 -0.166 0.000 0.997 151 G CA -0.166 44.860 45.100 -0.124 0.000 0.623 151 G HN 1.434 nan 8.290 nan 0.000 0.514 152 A N -0.830 121.886 122.820 -0.172 0.000 2.469 152 A HA 0.792 5.112 4.320 -0.000 0.000 0.299 152 A C -0.608 176.842 177.584 -0.223 0.000 1.098 152 A CA -0.803 51.128 52.037 -0.177 0.000 0.737 152 A CB 0.830 19.792 19.000 -0.063 0.000 1.312 152 A HN 0.732 nan 8.150 nan 0.000 0.414 153 Y N 0.411 120.692 120.300 -0.032 0.000 2.465 153 Y HA 0.383 4.933 4.550 -0.000 0.000 0.331 153 Y C 0.390 176.259 175.900 -0.051 0.000 1.102 153 Y CA 0.414 58.490 58.100 -0.040 0.000 1.358 153 Y CB 0.698 39.132 38.460 -0.043 0.000 1.213 153 Y HN 0.285 nan 8.280 nan 0.000 0.525 154 V N 4.863 124.825 119.914 0.080 0.000 2.495 154 V HA 0.269 4.389 4.120 -0.000 0.000 0.298 154 V C -0.489 175.606 176.094 0.001 0.000 1.031 154 V CA -1.129 61.183 62.300 0.020 0.000 0.871 154 V CB 1.931 33.747 31.823 -0.011 0.000 0.988 154 V HN 0.469 nan 8.190 nan 0.000 0.432 155 V N 4.910 124.806 119.914 -0.030 0.000 2.405 155 V HA 0.170 4.289 4.120 -0.000 0.000 0.264 155 V C 0.985 177.049 176.094 -0.050 0.000 1.048 155 V CA 0.230 62.495 62.300 -0.058 0.000 0.966 155 V CB 0.767 32.534 31.823 -0.094 0.000 1.015 155 V HN 1.001 nan 8.190 nan 0.000 0.477 156 E N 3.078 123.245 120.200 -0.055 0.000 2.452 156 E HA 0.181 4.531 4.350 -0.000 0.000 0.197 156 E C 1.389 177.958 176.600 -0.052 0.000 1.022 156 E CA 0.107 56.473 56.400 -0.055 0.000 0.890 156 E CB 0.512 30.172 29.700 -0.067 0.000 0.918 156 E HN 0.863 nan 8.360 nan 0.000 0.496 157 G N 1.376 110.147 108.800 -0.049 0.000 2.664 157 G HA2 0.059 4.018 3.960 -0.000 0.000 0.242 157 G HA3 0.059 4.018 3.960 -0.000 0.000 0.242 157 G C 0.060 174.953 174.900 -0.012 0.000 1.225 157 G CA -0.389 44.700 45.100 -0.018 0.000 0.849 157 G HN 0.192 nan 8.290 nan 0.000 0.581 158 N N -2.343 116.360 118.700 0.005 0.000 2.776 158 N HA 0.449 5.189 4.740 -0.000 0.000 0.319 158 N C 0.385 175.904 175.510 0.015 0.000 1.316 158 N CA -0.123 52.929 53.050 0.003 0.000 0.890 158 N CB 1.224 39.713 38.487 0.003 0.000 1.165 158 N HN 0.427 nan 8.380 nan 0.000 0.596 159 S N -2.616 113.092 115.700 0.013 0.000 2.741 159 S HA 0.259 4.729 4.470 -0.000 0.000 0.247 159 S C -0.857 173.758 174.600 0.025 0.000 1.050 159 S CA -0.757 57.456 58.200 0.022 0.000 1.025 159 S CB -0.756 62.450 63.200 0.010 0.000 0.897 159 S HN 0.433 nan 8.310 nan 0.000 0.508 160 D N 2.720 123.134 120.400 0.023 0.000 2.399 160 D HA 0.304 4.943 4.640 -0.000 0.000 0.241 160 D C 0.448 176.763 176.300 0.025 0.000 1.133 160 D CA 0.066 54.077 54.000 0.019 0.000 0.890 160 D CB 1.497 42.305 40.800 0.014 0.000 1.201 160 D HN 0.387 nan 8.370 nan 0.000 0.432 161 V N -0.120 119.806 119.914 0.020 0.000 2.532 161 V HA 0.648 4.768 4.120 -0.000 0.000 0.295 161 V C 0.176 176.277 176.094 0.013 0.000 1.041 161 V CA -0.871 61.441 62.300 0.021 0.000 0.926 161 V CB 1.559 33.393 31.823 0.018 0.000 0.992 161 V HN 0.286 nan 8.190 nan 0.000 0.457 162 R N 2.354 122.860 120.500 0.011 0.000 2.573 162 R HA 0.835 5.175 4.340 -0.000 0.000 0.272 162 R C -0.312 175.992 176.300 0.006 0.000 1.009 162 R CA -0.200 55.902 56.100 0.004 0.000 1.059 162 R CB 1.926 32.223 30.300 -0.005 0.000 1.112 162 R HN 1.025 nan 8.270 nan 0.000 0.517 163 V N -1.391 118.526 119.914 0.006 0.000 3.001 163 V HA 0.814 4.933 4.120 -0.000 0.000 0.314 163 V C -0.879 175.224 176.094 0.015 0.000 1.099 163 V CA -0.784 61.521 62.300 0.010 0.000 0.989 163 V CB 2.335 34.165 31.823 0.011 0.000 1.040 163 V HN 0.375 nan 8.190 nan 0.000 0.434 164 V N 1.753 121.679 119.914 0.020 0.000 2.709 164 V HA 0.504 4.624 4.120 -0.000 0.000 0.308 164 V C 0.229 176.350 176.094 0.046 0.000 1.062 164 V CA -0.186 62.135 62.300 0.034 0.000 0.901 164 V CB 2.448 34.291 31.823 0.033 0.000 1.003 164 V HN 1.114 nan 8.190 nan 0.000 0.425 165 T N 3.967 118.564 114.554 0.072 0.000 2.794 165 T HA 0.304 4.654 4.350 -0.000 0.000 0.296 165 T C 0.716 175.496 174.700 0.133 0.000 0.949 165 T CA 0.120 62.277 62.100 0.095 0.000 1.101 165 T CB 1.081 70.036 68.868 0.146 0.000 0.905 165 T HN 0.797 nan 8.240 nan 0.000 0.516 166 V N 0.148 120.086 119.914 0.040 0.000 3.451 166 V HA 0.831 4.951 4.120 -0.000 0.000 0.288 166 V C 0.238 176.260 176.094 -0.120 0.000 1.502 166 V CA 0.163 62.498 62.300 0.057 0.000 1.026 166 V CB -0.510 31.342 31.823 0.047 0.000 0.840 166 V HN 0.962 nan 8.190 nan 0.000 0.437 167 A N 0.041 122.576 122.820 -0.476 0.000 2.586 167 A HA 0.680 5.000 4.320 -0.000 0.000 0.291 167 A C -0.917 176.243 177.584 -0.707 0.000 1.062 167 A CA -0.759 50.718 52.037 -0.934 0.000 0.666 167 A CB 1.064 19.843 19.000 -0.369 0.000 1.281 167 A HN 0.132 nan 8.150 nan 0.000 0.421 168 K N 0.793 120.865 120.400 -0.547 0.000 2.440 168 K HA 0.349 4.669 4.320 -0.000 0.000 0.275 168 K C 1.217 177.779 176.600 -0.065 0.000 1.082 168 K CA 1.811 58.046 56.287 -0.086 0.000 1.135 168 K CB -0.727 31.805 32.500 0.053 0.000 0.864 168 K HN 2.331 nan 8.250 nan 0.000 0.479 169 G N 2.291 111.084 108.800 -0.012 0.000 2.179 169 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.257 169 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.257 169 G C -0.383 174.499 174.900 -0.031 0.000 1.010 169 G CA 0.306 45.401 45.100 -0.009 0.000 0.736 169 G HN 0.526 nan 8.290 nan 0.000 0.513 170 V N 0.840 120.720 119.914 -0.057 0.000 2.483 170 V HA 0.799 4.919 4.120 -0.000 0.000 0.297 170 V C 0.522 176.596 176.094 -0.033 0.000 1.027 170 V CA -0.028 62.239 62.300 -0.055 0.000 0.855 170 V CB 1.697 33.466 31.823 -0.090 0.000 0.995 170 V HN 0.817 nan 8.190 nan 0.000 0.424 174 S N 0.015 115.716 115.700 0.001 0.000 2.666 174 S HA 0.127 4.597 4.470 -0.000 0.000 0.239 174 S C 0.518 175.118 174.600 0.000 0.000 1.031 174 S CA -0.318 57.878 58.200 -0.006 0.000 1.015 174 S CB 0.332 63.529 63.200 -0.005 0.000 0.981 174 S HN 0.503 nan 8.310 nan 0.000 0.547 178 A N 1.545 124.429 122.820 0.108 0.000 1.908 178 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 178 A C 2.239 179.679 177.584 -0.241 0.000 1.181 178 A CA 2.299 54.195 52.037 -0.235 0.000 0.627 178 A CB -0.979 17.859 19.000 -0.269 0.000 0.818 178 A HN 1.004 nan 8.150 nan 0.000 0.445 179 Q N -0.527 119.211 119.800 -0.103 0.000 2.124 179 Q HA -0.215 4.125 4.340 -0.000 0.000 0.202 179 Q C 2.033 177.986 176.000 -0.079 0.000 0.977 179 Q CA 1.832 57.577 55.803 -0.097 0.000 0.850 179 Q CB -0.151 28.557 28.738 -0.049 0.000 0.901 179 Q HN 0.819 nan 8.270 nan 0.000 0.429 180 E N -0.099 120.076 120.200 -0.043 0.000 2.112 180 E HA -0.141 4.208 4.350 -0.000 0.000 0.190 180 E C 1.858 178.431 176.600 -0.045 0.000 0.979 180 E CA 0.872 57.255 56.400 -0.029 0.000 0.814 180 E CB -0.046 29.656 29.700 0.005 0.000 0.762 180 E HN 0.494 nan 8.360 nan 0.000 0.460 181 I N 0.940 121.475 120.570 -0.058 0.000 2.315 181 I HA -0.226 3.944 4.170 -0.000 0.000 0.248 181 I C 2.192 178.241 176.117 -0.114 0.000 1.117 181 I CA 0.777 62.046 61.300 -0.051 0.000 1.404 181 I CB -0.012 38.010 38.000 0.038 0.000 1.071 181 I HN 0.196 nan 8.210 nan 0.000 0.419 182 L N 0.001 121.084 121.223 -0.234 0.000 2.492 182 L HA -0.020 4.320 4.340 -0.000 0.000 0.223 182 L C 0.827 177.611 176.870 -0.143 0.000 1.132 182 L CA 0.098 54.789 54.840 -0.248 0.000 0.850 182 L CB -0.317 41.506 42.059 -0.393 0.000 0.966 182 L HN 0.229 nan 8.230 nan 0.000 0.454 183 D N 1.797 122.133 120.400 -0.108 0.000 2.342 183 D HA 0.017 4.657 4.640 -0.000 0.000 0.260 183 D C 0.717 176.985 176.300 -0.053 0.000 1.278 183 D CA -0.019 53.939 54.000 -0.071 0.000 0.910 183 D CB 0.775 41.542 40.800 -0.055 0.000 1.079 183 D HN 0.351 nan 8.370 nan 0.000 0.496 184 I N 1.211 121.752 120.570 -0.050 0.000 3.877 184 I HA 0.489 4.659 4.170 -0.000 0.000 0.332 184 I C 0.930 177.028 176.117 -0.031 0.000 1.525 184 I CA -0.506 60.772 61.300 -0.037 0.000 1.146 184 I CB 0.100 38.077 38.000 -0.038 0.000 1.137 184 I HN 0.457 nan 8.210 nan 0.000 0.424 185 G N 1.018 109.800 108.800 -0.030 0.000 2.685 185 G HA2 0.161 4.121 3.960 -0.000 0.000 0.387 185 G HA3 0.161 4.121 3.960 -0.000 0.000 0.387 185 G C 0.576 175.460 174.900 -0.026 0.000 1.324 185 G CA -0.321 44.764 45.100 -0.025 0.000 0.878 185 G HN 1.162 nan 8.290 nan 0.000 0.527 186 G N -1.529 107.258 108.800 -0.021 0.000 2.530 186 G HA2 0.226 4.186 3.960 -0.000 0.000 0.247 186 G HA3 0.226 4.186 3.960 -0.000 0.000 0.247 186 G C 1.883 176.770 174.900 -0.021 0.000 1.067 186 G CA 1.968 47.056 45.100 -0.020 0.000 0.650 186 G HN 3.135 nan 8.290 nan 0.000 0.531 187 G N -0.637 108.148 108.800 -0.026 0.000 2.199 187 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.254 187 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.254 187 G C 0.383 175.264 174.900 -0.033 0.000 0.982 187 G CA 1.349 46.431 45.100 -0.030 0.000 0.632 187 G HN 1.907 nan 8.290 nan 0.000 0.529 188 K N 1.307 121.689 120.400 -0.029 0.000 2.265 188 K HA 0.474 4.794 4.320 -0.000 0.000 0.242 188 K C 0.614 177.195 176.600 -0.032 0.000 1.137 188 K CA -0.190 56.083 56.287 -0.024 0.000 1.082 188 K CB -0.034 32.455 32.500 -0.019 0.000 1.731 188 K HN 0.533 nan 8.250 nan 0.000 0.392 189 N N 0.149 118.825 118.700 -0.040 0.000 2.235 189 N HA -0.145 4.595 4.740 -0.000 0.000 0.231 189 N C 0.823 176.300 175.510 -0.056 0.000 1.330 189 N CA -0.477 52.535 53.050 -0.064 0.000 0.898 189 N CB 0.350 38.778 38.487 -0.099 0.000 1.151 189 N HN 0.102 nan 8.380 nan 0.000 0.472 190 V N -0.309 119.559 119.914 -0.076 0.000 2.667 190 V HA -0.024 4.096 4.120 -0.000 0.000 0.252 190 V C 1.754 177.804 176.094 -0.073 0.000 1.065 190 V CA 1.232 63.492 62.300 -0.067 0.000 1.083 190 V CB -0.861 30.924 31.823 -0.063 0.000 0.692 190 V HN 0.632 nan 8.190 nan 0.000 0.468 191 L N 0.096 121.249 121.223 -0.117 0.000 2.156 191 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 191 L C 2.337 179.246 176.870 0.066 0.000 1.095 191 L CA 1.164 55.907 54.840 -0.162 0.000 0.770 191 L CB -0.704 40.979 42.059 -0.626 0.000 0.914 191 L HN 0.353 nan 8.230 nan 0.000 0.439 192 N N -0.002 118.759 118.700 0.101 0.000 2.216 192 N HA -0.199 4.541 4.740 -0.000 0.000 0.183 192 N C 1.880 177.411 175.510 0.035 0.000 1.017 192 N CA 0.952 54.068 53.050 0.110 0.000 0.861 192 N CB -0.106 38.429 38.487 0.079 0.000 0.986 192 N HN 0.275 nan 8.380 nan 0.000 0.428 193 Q N 0.794 120.592 119.800 -0.004 0.000 2.172 193 Q HA 0.049 4.389 4.340 -0.000 0.000 0.200 193 Q C 1.774 177.741 176.000 -0.056 0.000 0.964 193 Q CA 0.721 56.505 55.803 -0.033 0.000 0.855 193 Q CB -0.329 28.382 28.738 -0.044 0.000 0.918 193 Q HN 0.222 nan 8.270 nan 0.000 0.444 194 I N 0.590 121.131 120.570 -0.048 0.000 2.394 194 I HA -0.177 3.993 4.170 -0.000 0.000 0.251 194 I C 1.031 177.107 176.117 -0.067 0.000 1.136 194 I CA 1.370 62.626 61.300 -0.075 0.000 1.425 194 I CB -0.319 37.650 38.000 -0.053 0.000 1.079 194 I HN 0.151 nan 8.210 nan 0.000 0.425 195 D N 0.541 120.940 120.400 -0.002 0.000 2.149 195 D HA -0.039 4.601 4.640 -0.000 0.000 0.201 195 D C 2.274 178.562 176.300 -0.020 0.000 0.972 195 D CA 1.368 55.375 54.000 0.012 0.000 0.835 195 D CB -0.217 40.621 40.800 0.065 0.000 0.966 195 D HN 0.402 nan 8.370 nan 0.000 0.476 196 A N 0.501 123.304 122.820 -0.028 0.000 1.978 196 A HA -0.152 4.168 4.320 -0.000 0.000 0.220 196 A C 2.135 179.672 177.584 -0.078 0.000 1.170 196 A CA 1.012 53.026 52.037 -0.038 0.000 0.636 196 A CB -0.560 18.420 19.000 -0.034 0.000 0.810 196 A HN 0.272 nan 8.150 nan 0.000 0.448 197 L N -0.358 120.773 121.223 -0.153 0.000 2.095 197 L HA 0.022 4.362 4.340 -0.000 0.000 0.204 197 L C 2.196 178.867 176.870 -0.331 0.000 1.080 197 L CA 1.466 56.127 54.840 -0.299 0.000 0.759 197 L CB -0.337 41.465 42.059 -0.427 0.000 0.914 197 L HN 0.397 nan 8.230 nan 0.000 0.439 198 I N -0.077 120.353 120.570 -0.233 0.000 2.194 198 I HA -0.353 3.817 4.170 -0.000 0.000 0.246 198 I C 2.586 178.737 176.117 0.056 0.000 1.093 198 I CA 1.267 62.515 61.300 -0.087 0.000 1.355 198 I CB -0.656 37.326 38.000 -0.030 0.000 1.046 198 I HN 0.405 nan 8.210 nan 0.000 0.413 199 A N 0.303 123.144 122.820 0.036 0.000 1.877 199 A HA -0.260 4.060 4.320 -0.000 0.000 0.216 199 A C 2.221 179.888 177.584 0.137 0.000 1.186 199 A CA 1.975 54.057 52.037 0.074 0.000 0.620 199 A CB -0.568 18.458 19.000 0.043 0.000 0.822 199 A HN 0.363 nan 8.150 nan 0.000 0.443 200 E N -0.432 119.848 120.200 0.133 0.000 2.110 200 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 200 E C 1.612 178.531 176.600 0.532 0.000 0.988 200 E CA 1.195 57.748 56.400 0.255 0.000 0.804 200 E CB -0.484 29.289 29.700 0.122 0.000 0.745 200 E HN 0.699 nan 8.360 nan 0.000 0.458 201 F N 0.265 120.331 119.950 0.193 0.000 2.216 201 F HA -0.134 4.392 4.527 -0.001 0.000 0.300 201 F C 2.240 178.146 175.800 0.176 0.000 1.085 201 F CA 0.777 58.933 58.000 0.260 0.000 1.326 201 F CB 0.117 39.217 39.000 0.167 0.000 1.027 201 F HN 0.120 nan 8.300 nan 0.000 0.497 202 E N -0.098 120.286 120.200 0.307 0.000 2.051 202 E HA -0.136 4.214 4.350 -0.000 0.000 0.189 202 E C 0.803 177.482 176.600 0.133 0.000 0.979 202 E CA 0.723 57.230 56.400 0.179 0.000 0.803 202 E CB 0.156 29.936 29.700 0.134 0.000 0.761 202 E HN 0.034 nan 8.360 nan 0.000 0.451 203 K N 1.357 121.844 120.400 0.145 0.000 2.646 203 K HA 0.241 4.561 4.320 -0.000 0.000 0.210 203 K C -2.807 173.877 176.600 0.140 0.000 1.020 203 K CA -2.168 54.184 56.287 0.107 0.000 1.040 203 K CB 1.291 33.838 32.500 0.078 0.000 1.253 203 K HN -0.201 nan 8.250 nan 0.000 0.532 204 P HA -0.078 nan 4.420 nan 0.000 0.266 204 P C -0.676 176.697 177.300 0.123 0.000 1.193 204 P CA 0.160 63.364 63.100 0.173 0.000 0.770 204 P CB 0.972 32.633 31.700 -0.066 0.000 0.836 205 S N 2.246 118.048 115.700 0.171 0.000 2.810 205 S HA 0.611 5.081 4.470 -0.000 0.000 0.315 205 S C -2.118 172.554 174.600 0.121 0.000 1.138 205 S CA -1.378 56.890 58.200 0.113 0.000 0.889 205 S CB 0.925 64.187 63.200 0.103 0.000 1.236 205 S HN 0.106 nan 8.310 nan 0.000 0.548 206 P HA 0.094 nan 4.420 nan 0.000 0.228 206 P C 0.493 177.856 177.300 0.106 0.000 1.151 206 P CA 0.824 63.971 63.100 0.079 0.000 0.770 206 P CB -0.163 31.568 31.700 0.052 0.000 0.786 207 N N -1.839 116.934 118.700 0.122 0.000 2.270 207 N HA 0.062 4.801 4.740 -0.000 0.000 0.198 207 N C 1.096 176.695 175.510 0.148 0.000 1.117 207 N CA -0.200 52.916 53.050 0.110 0.000 0.845 207 N CB -0.152 38.378 38.487 0.072 0.000 0.980 207 N HN 0.077 nan 8.380 nan 0.000 0.486 208 F N 2.236 122.221 119.950 0.057 0.000 2.043 208 F HA -0.282 4.245 4.527 -0.000 0.000 0.297 208 F C 2.570 178.422 175.800 0.086 0.000 1.121 208 F CA 1.776 59.828 58.000 0.087 0.000 1.199 208 F CB 0.063 39.114 39.000 0.085 0.000 0.968 208 F HN 0.025 nan 8.300 nan 0.000 0.478 209 Q N 0.392 120.350 119.800 0.263 0.000 2.226 209 Q HA -0.055 4.285 4.340 -0.000 0.000 0.204 209 Q C 1.984 177.997 176.000 0.022 0.000 0.975 209 Q CA 1.453 57.337 55.803 0.135 0.000 0.866 209 Q CB -0.495 28.340 28.738 0.163 0.000 0.915 209 Q HN 0.504 nan 8.270 nan 0.000 0.440 210 A N -0.078 122.757 122.820 0.024 0.000 1.930 210 A HA -0.095 4.225 4.320 -0.000 0.000 0.215 210 A C 1.886 179.447 177.584 -0.038 0.000 1.176 210 A CA 1.130 53.167 52.037 0.000 0.000 0.632 210 A CB -0.288 18.722 19.000 0.016 0.000 0.819 210 A HN 0.269 nan 8.150 nan 0.000 0.445 211 E N 0.098 120.257 120.200 -0.069 0.000 2.072 211 E HA -0.112 4.237 4.350 -0.000 0.000 0.191 211 E C 2.225 178.735 176.600 -0.150 0.000 0.985 211 E CA 1.216 57.551 56.400 -0.108 0.000 0.801 211 E CB -0.632 28.990 29.700 -0.130 0.000 0.750 211 E HN 0.341 nan 8.360 nan 0.000 0.452 212 V N 2.561 122.349 119.914 -0.209 0.000 2.231 212 V HA -0.298 3.822 4.120 -0.000 0.000 0.250 212 V C 1.986 178.029 176.094 -0.086 0.000 1.058 212 V CA 2.285 64.484 62.300 -0.168 0.000 1.022 212 V CB -0.493 31.233 31.823 -0.161 0.000 0.640 212 V HN 0.200 nan 8.190 nan 0.000 0.445 213 D N -0.211 120.155 120.400 -0.057 0.000 2.178 213 D HA -0.101 4.539 4.640 -0.000 0.000 0.202 213 D C 2.174 178.451 176.300 -0.039 0.000 0.974 213 D CA 1.530 55.510 54.000 -0.034 0.000 0.841 213 D CB -0.111 40.679 40.800 -0.017 0.000 0.953 213 D HN 0.487 nan 8.370 nan 0.000 0.478 214 A N 0.767 123.558 122.820 -0.048 0.000 1.930 214 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 214 A C 2.461 180.013 177.584 -0.055 0.000 1.175 214 A CA 1.384 53.394 52.037 -0.045 0.000 0.627 214 A CB -0.303 18.671 19.000 -0.043 0.000 0.815 214 A HN 0.117 nan 8.150 nan 0.000 0.443 215 S N 0.069 115.724 115.700 -0.075 0.000 2.368 215 S HA -0.066 4.404 4.470 -0.000 0.000 0.224 215 S C 1.797 176.360 174.600 -0.062 0.000 1.029 215 S CA 1.408 59.557 58.200 -0.084 0.000 0.988 215 S CB -0.422 62.700 63.200 -0.131 0.000 0.838 215 S HN 0.510 nan 8.310 nan 0.000 0.462 216 L N 1.735 122.929 121.223 -0.050 0.000 2.056 216 L HA -0.082 4.258 4.340 -0.000 0.000 0.207 216 L C 2.142 178.995 176.870 -0.030 0.000 1.078 216 L CA 0.797 55.617 54.840 -0.033 0.000 0.749 216 L CB -0.694 41.351 42.059 -0.022 0.000 0.901 216 L HN 0.231 nan 8.230 nan 0.000 0.433 217 N N 0.529 119.211 118.700 -0.030 0.000 2.166 217 N HA -0.162 4.578 4.740 -0.000 0.000 0.186 217 N C 1.846 177.339 175.510 -0.028 0.000 1.019 217 N CA 1.584 54.619 53.050 -0.026 0.000 0.856 217 N CB -0.298 38.175 38.487 -0.024 0.000 0.993 217 N HN 0.337 nan 8.380 nan 0.000 0.426 218 A N 0.929 123.728 122.820 -0.035 0.000 1.929 218 A HA 0.038 4.358 4.320 -0.000 0.000 0.216 218 A C 2.321 179.884 177.584 -0.035 0.000 1.176 218 A CA 0.575 52.590 52.037 -0.037 0.000 0.628 218 A CB -0.454 18.521 19.000 -0.043 0.000 0.816 218 A HN 0.164 nan 8.150 nan 0.000 0.444 219 I N 0.101 120.649 120.570 -0.036 0.000 2.142 219 I HA -0.240 3.930 4.170 -0.000 0.000 0.240 219 I C 1.881 177.983 176.117 -0.025 0.000 1.078 219 I CA 1.507 62.788 61.300 -0.032 0.000 1.343 219 I CB -0.595 37.385 38.000 -0.035 0.000 1.046 219 I HN 0.217 nan 8.210 nan 0.000 0.405 220 D N 1.073 121.459 120.400 -0.023 0.000 2.149 220 D HA -0.213 4.427 4.640 -0.000 0.000 0.194 220 D C 1.753 178.043 176.300 -0.016 0.000 1.001 220 D CA 1.462 55.451 54.000 -0.018 0.000 0.849 220 D CB -0.457 40.333 40.800 -0.016 0.000 0.939 220 D HN 0.355 nan 8.370 nan 0.000 0.449 221 D N 0.086 120.474 120.400 -0.019 0.000 2.123 221 D HA -0.037 4.603 4.640 -0.000 0.000 0.200 221 D C 1.003 177.293 176.300 -0.016 0.000 0.976 221 D CA 0.709 54.699 54.000 -0.018 0.000 0.831 221 D CB -0.458 40.329 40.800 -0.022 0.000 0.974 221 D HN 0.150 nan 8.370 nan 0.000 0.469 225 N N 0.886 119.589 118.700 0.005 0.000 2.135 225 N HA -0.061 4.678 4.740 -0.000 0.000 0.186 225 N C 1.693 177.216 175.510 0.023 0.000 1.027 225 N CA 1.853 54.909 53.050 0.010 0.000 0.849 225 N CB -0.342 38.147 38.487 0.004 0.000 1.002 225 N HN 0.258 nan 8.380 nan 0.000 0.425 226 V N 1.531 121.461 119.914 0.027 0.000 2.343 226 V HA -0.153 3.966 4.120 -0.000 0.000 0.247 226 V C 2.274 178.377 176.094 0.016 0.000 1.051 226 V CA 1.219 63.535 62.300 0.027 0.000 1.036 226 V CB -0.409 31.424 31.823 0.018 0.000 0.654 226 V HN 0.263 nan 8.190 nan 0.000 0.451 227 L N -0.141 121.089 121.223 0.012 0.000 2.156 227 L HA -0.002 4.338 4.340 -0.000 0.000 0.208 227 L C 2.593 179.473 176.870 0.016 0.000 1.095 227 L CA 1.432 56.279 54.840 0.011 0.000 0.770 227 L CB -1.022 41.040 42.059 0.005 0.000 0.914 227 L HN 0.467 nan 8.230 nan 0.000 0.439 228 G N 0.084 108.894 108.800 0.016 0.000 2.402 228 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.216 228 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.216 228 G C 1.016 175.932 174.900 0.025 0.000 1.162 228 G CA 0.555 45.666 45.100 0.018 0.000 0.777 228 G HN 0.428 nan 8.290 nan 0.000 0.539 232 E N 1.048 121.266 120.200 0.030 0.000 2.072 232 E HA 0.000 4.350 4.350 -0.000 0.000 0.191 232 E C 1.904 178.514 176.600 0.017 0.000 0.985 232 E CA 1.109 57.523 56.400 0.023 0.000 0.801 232 E CB -0.082 29.633 29.700 0.024 0.000 0.750 232 E HN 0.482 nan 8.360 nan 0.000 0.452 233 I N 0.644 121.226 120.570 0.020 0.000 2.208 233 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 233 I C 2.459 178.578 176.117 0.003 0.000 1.097 233 I CA 1.331 62.621 61.300 -0.015 0.000 1.363 233 I CB -0.381 37.622 38.000 0.005 0.000 1.051 233 I HN 0.216 nan 8.210 nan 0.000 0.413 234 G N 0.112 108.964 108.800 0.087 0.000 2.442 234 G HA2 -0.205 3.754 3.960 -0.000 0.000 0.219 234 G HA3 -0.205 3.754 3.960 -0.000 0.000 0.219 234 G C 1.734 176.699 174.900 0.108 0.000 1.141 234 G CA 0.808 45.998 45.100 0.150 0.000 0.763 234 G HN 0.509 nan 8.290 nan 0.000 0.554 235 G N 0.392 109.225 108.800 0.055 0.000 2.418 235 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.217 235 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.217 235 G C 1.913 176.829 174.900 0.027 0.000 1.158 235 G CA 0.834 45.957 45.100 0.038 0.000 0.771 235 G HN 0.434 nan 8.290 nan 0.000 0.545 236 R N -0.712 119.785 120.500 -0.006 0.000 2.080 236 R HA -0.098 4.241 4.340 -0.000 0.000 0.236 236 R C 2.388 178.676 176.300 -0.021 0.000 1.137 236 R CA 1.406 57.480 56.100 -0.042 0.000 0.943 236 R CB -0.595 29.645 30.300 -0.100 0.000 0.846 236 R HN 0.355 nan 8.270 nan 0.000 0.431 237 H N 0.697 119.778 119.070 0.018 0.000 2.325 237 H HA -0.161 4.395 4.556 0.000 0.000 0.293 237 H C 1.908 177.242 175.328 0.011 0.000 1.106 237 H CA 1.699 57.756 56.048 0.015 0.000 1.247 237 H CB -0.382 29.389 29.762 0.014 0.000 1.359 237 H HN 0.253 nan 8.280 nan 0.000 0.488 238 N N 0.766 119.553 118.700 0.145 0.000 2.120 238 N HA -0.120 4.620 4.740 -0.000 0.000 0.188 238 N C 1.715 177.253 175.510 0.046 0.000 1.024 238 N CA 0.654 53.749 53.050 0.075 0.000 0.852 238 N CB -0.338 38.181 38.487 0.053 0.000 1.003 238 N HN 0.367 nan 8.380 nan 0.000 0.424 239 N N 0.989 119.710 118.700 0.035 0.000 2.216 239 N HA 0.017 4.756 4.740 -0.000 0.000 0.183 239 N C 1.921 177.438 175.510 0.012 0.000 1.017 239 N CA 0.315 53.373 53.050 0.013 0.000 0.861 239 N CB -0.271 38.219 38.487 0.004 0.000 0.986 239 N HN 0.238 nan 8.380 nan 0.000 0.428 240 L N 1.083 122.324 121.223 0.031 0.000 1.990 240 L HA -0.218 4.122 4.340 -0.000 0.000 0.213 240 L C 1.722 178.618 176.870 0.043 0.000 1.072 240 L CA 1.316 56.181 54.840 0.042 0.000 0.755 240 L CB -0.521 41.580 42.059 0.070 0.000 0.889 240 L HN 0.050 nan 8.230 nan 0.000 0.432 241 D N 0.095 120.527 120.400 0.054 0.000 2.149 241 D HA -0.082 4.558 4.640 -0.000 0.000 0.198 241 D C 1.313 177.622 176.300 0.015 0.000 0.990 241 D CA 0.750 54.774 54.000 0.039 0.000 0.839 241 D CB -0.289 40.535 40.800 0.039 0.000 0.948 241 D HN 0.136 nan 8.370 nan 0.000 0.460 245 G N 0.892 109.701 108.800 0.015 0.000 2.422 245 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.218 245 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.218 245 G C 1.585 176.486 174.900 0.002 0.000 1.146 245 G CA 1.414 46.519 45.100 0.008 0.000 0.769 245 G HN 0.439 nan 8.290 nan 0.000 0.547 246 A N 0.062 122.858 122.820 -0.040 0.000 1.930 246 A HA -0.024 4.295 4.320 -0.000 0.000 0.217 246 A C 2.180 179.772 177.584 0.014 0.000 1.175 246 A CA 1.612 53.624 52.037 -0.041 0.000 0.627 246 A CB -0.624 18.306 19.000 -0.117 0.000 0.815 246 A HN 0.390 nan 8.150 nan 0.000 0.443 247 H N -0.139 118.954 119.070 0.038 0.000 2.387 247 H HA -0.027 4.528 4.556 -0.000 0.000 0.299 247 H C 2.493 177.840 175.328 0.031 0.000 1.090 247 H CA 1.408 57.489 56.048 0.055 0.000 1.332 247 H CB -0.311 29.492 29.762 0.069 0.000 1.386 247 H HN 0.449 nan 8.280 nan 0.000 0.516 248 S N 0.382 116.160 115.700 0.130 0.000 2.345 248 S HA -0.107 4.363 4.470 -0.000 0.000 0.220 248 S C 1.985 176.558 174.600 -0.045 0.000 1.031 248 S CA 0.886 59.108 58.200 0.037 0.000 0.996 248 S CB 0.106 63.316 63.200 0.017 0.000 0.882 248 S HN 0.527 nan 8.310 nan 0.000 0.445 249 E N 1.336 121.495 120.200 -0.068 0.000 2.048 249 E HA -0.247 4.103 4.350 -0.000 0.000 0.202 249 E C 1.918 178.337 176.600 -0.302 0.000 1.021 249 E CA 1.440 57.703 56.400 -0.229 0.000 0.825 249 E CB -0.531 29.135 29.700 -0.056 0.000 0.756 249 E HN 0.432 nan 8.360 nan 0.000 0.454 250 N N 0.765 119.498 118.700 0.056 0.000 2.060 250 N HA -0.211 4.529 4.740 -0.000 0.000 0.195 250 N C 1.766 177.348 175.510 0.119 0.000 1.028 250 N CA 1.576 54.767 53.050 0.234 0.000 0.861 250 N CB -0.060 38.576 38.487 0.249 0.000 1.029 250 N HN 0.038 nan 8.380 nan 0.000 0.428 251 K N 0.262 120.688 120.400 0.044 0.000 2.147 251 K HA -0.103 4.217 4.320 -0.000 0.000 0.205 251 K C 1.903 178.469 176.600 -0.057 0.000 1.049 251 K CA 0.658 56.951 56.287 0.010 0.000 0.936 251 K CB -0.118 32.386 32.500 0.007 0.000 0.722 251 K HN 0.204 nan 8.250 nan 0.000 0.446 252 L N -0.009 121.100 121.223 -0.189 0.000 1.970 252 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 252 L C 2.127 178.888 176.870 -0.181 0.000 1.071 252 L CA 1.541 56.223 54.840 -0.264 0.000 0.751 252 L CB -0.368 41.401 42.059 -0.482 0.000 0.889 252 L HN 0.144 nan 8.230 nan 0.000 0.432 253 F N -1.000 118.965 119.950 0.024 0.000 2.095 253 F HA -0.231 4.296 4.527 0.000 0.000 0.298 253 F C 2.376 178.188 175.800 0.020 0.000 1.104 253 F CA 1.240 59.252 58.000 0.021 0.000 1.232 253 F CB -1.406 37.607 39.000 0.022 0.000 0.987 253 F HN -0.160 nan 8.300 nan 0.000 0.475 254 V N 0.311 120.340 119.914 0.190 0.000 2.255 254 V HA -0.306 3.814 4.120 -0.000 0.000 0.247 254 V C 2.145 178.278 176.094 0.065 0.000 1.051 254 V CA 2.206 64.573 62.300 0.113 0.000 1.018 254 V CB -0.668 31.211 31.823 0.092 0.000 0.641 254 V HN 0.246 nan 8.190 nan 0.000 0.445 255 D N -0.172 120.248 120.400 0.034 0.000 2.133 255 D HA -0.200 4.440 4.640 -0.000 0.000 0.195 255 D C 2.141 178.456 176.300 0.025 0.000 0.997 255 D CA 1.535 55.545 54.000 0.017 0.000 0.840 255 D CB -0.267 40.530 40.800 -0.005 0.000 0.947 255 D HN 0.423 nan 8.370 nan 0.000 0.452 256 K N 1.064 121.486 120.400 0.036 0.000 1.973 256 K HA -0.123 4.197 4.320 -0.000 0.000 0.212 256 K C 2.137 178.769 176.600 0.053 0.000 1.047 256 K CA 1.054 57.369 56.287 0.046 0.000 0.937 256 K CB -0.328 32.214 32.500 0.069 0.000 0.721 256 K HN -0.045 nan 8.250 nan 0.000 0.440 257 V N 1.436 121.395 119.914 0.074 0.000 2.380 257 V HA -0.240 3.880 4.120 -0.000 0.000 0.251 257 V C 2.582 178.701 176.094 0.042 0.000 1.063 257 V CA 2.216 64.552 62.300 0.060 0.000 1.055 257 V CB -0.643 31.221 31.823 0.069 0.000 0.657 257 V HN 0.543 nan 8.190 nan 0.000 0.455 258 S N 0.430 116.154 115.700 0.040 0.000 2.406 258 S HA -0.038 4.431 4.470 -0.000 0.000 0.228 258 S C 2.037 176.649 174.600 0.021 0.000 1.020 258 S CA 1.434 59.651 58.200 0.027 0.000 0.965 258 S CB -0.310 62.905 63.200 0.025 0.000 0.798 258 S HN 0.568 nan 8.310 nan 0.000 0.488 259 G N 1.315 110.128 108.800 0.021 0.000 2.414 259 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.215 259 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.215 259 G C 1.103 176.012 174.900 0.016 0.000 1.188 259 G CA 0.989 46.098 45.100 0.016 0.000 0.783 259 G HN 0.550 nan 8.290 nan 0.000 0.537 260 D N -0.112 120.300 120.400 0.020 0.000 2.354 260 D HA 0.001 4.640 4.640 -0.000 0.000 0.216 260 D C 1.189 177.498 176.300 0.015 0.000 0.970 260 D CA 0.171 54.181 54.000 0.018 0.000 0.905 260 D CB 0.051 40.864 40.800 0.022 0.000 0.903 260 D HN 0.173 nan 8.370 nan 0.000 0.508 261 L N 0.000 121.232 121.223 0.015 0.000 2.949 261 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 261 L CA 0.000 54.848 54.840 0.013 0.000 0.813 261 L CB 0.000 42.068 42.059 0.014 0.000 0.961 261 L HN 0.000 nan 8.230 nan 0.000 0.502