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 3d01_1_A DATA FIRST_RESID 1 DATA SEQUENCE GTENLYFQGX SDVIEGRLKE LGFTLPVXXX XXANYVPFTI SGNLLYVSGQ DATA SEQUENCE LPXESGKIAV TGLVGRDVDV ASAQRAAELC AVNILAQVKA ALNGDLSKIR DATA SEQUENCE RVIKLNGFVA SVPEFVEQHL VINGASNLIA TVLGEPGRHA RAAVGXASLP DATA SEQUENCE FNASVEIDAI VEI 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.937 174.900 0.062 0.000 0.946 1 G CA 0.000 45.124 45.100 0.041 0.000 0.502 2 T N -0.067 114.525 114.554 0.064 0.000 3.072 2 T HA 0.149 4.499 4.350 0.000 0.000 0.266 2 T C 1.680 176.467 174.700 0.144 0.000 1.127 2 T CA 1.779 63.933 62.100 0.090 0.000 1.107 2 T CB 0.241 69.150 68.868 0.068 0.000 0.910 2 T HN 0.387 nan 8.240 nan 0.000 0.513 3 E N 1.438 121.716 120.200 0.129 0.000 2.153 3 E HA -0.086 4.264 4.350 0.000 0.000 0.194 3 E C 2.193 178.995 176.600 0.337 0.000 0.988 3 E CA 1.053 57.577 56.400 0.207 0.000 0.811 3 E CB -0.067 29.711 29.700 0.129 0.000 0.746 3 E HN 0.597 nan 8.360 nan 0.000 0.466 4 N N 0.380 119.199 118.700 0.199 0.000 2.300 4 N HA -0.118 4.622 4.740 0.000 0.000 0.179 4 N C 1.816 177.447 175.510 0.202 0.000 1.016 4 N CA 0.535 53.691 53.050 0.178 0.000 0.876 4 N CB -0.021 38.514 38.487 0.079 0.000 0.979 4 N HN 0.109 nan 8.380 nan 0.000 0.432 5 L N 0.800 122.125 121.223 0.171 0.000 2.093 5 L HA -0.110 4.230 4.340 0.000 0.000 0.208 5 L C 2.176 179.138 176.870 0.152 0.000 1.085 5 L CA 1.339 56.259 54.840 0.133 0.000 0.755 5 L CB -0.936 41.184 42.059 0.103 0.000 0.904 5 L HN 0.108 nan 8.230 nan 0.000 0.435 6 Y N -0.944 119.406 120.300 0.083 0.000 2.145 6 Y HA -0.283 4.267 4.550 0.000 0.000 0.286 6 Y C 2.154 178.026 175.900 -0.046 0.000 1.145 6 Y CA 1.906 60.012 58.100 0.010 0.000 1.148 6 Y CB -0.491 37.968 38.460 -0.001 0.000 0.981 6 Y HN 0.184 nan 8.280 nan 0.000 0.507 7 F N 0.554 120.537 119.950 0.056 0.000 2.186 7 F HA -0.212 4.315 4.527 0.000 0.000 0.299 7 F C 2.772 178.525 175.800 -0.078 0.000 1.090 7 F CA 1.890 59.869 58.000 -0.035 0.000 1.307 7 F CB -0.657 38.376 39.000 0.055 0.000 1.019 7 F HN 0.128 nan 8.300 nan 0.000 0.489 8 Q N 0.691 120.570 119.800 0.130 0.000 2.096 8 Q HA -0.062 4.278 4.340 0.000 0.000 0.204 8 Q C 1.594 177.575 176.000 -0.031 0.000 0.982 8 Q CA 1.054 56.885 55.803 0.047 0.000 0.850 8 Q CB -0.555 28.214 28.738 0.052 0.000 0.901 8 Q HN 0.370 nan 8.270 nan 0.000 0.422 12 D N 2.357 122.729 120.400 -0.047 0.000 2.123 12 D HA -0.043 4.598 4.640 0.000 0.000 0.196 12 D C 1.951 178.226 176.300 -0.041 0.000 0.992 12 D CA 1.330 55.307 54.000 -0.037 0.000 0.833 12 D CB -0.314 40.463 40.800 -0.038 0.000 0.954 12 D HN 0.275 nan 8.370 nan 0.000 0.455 13 V N 1.010 120.886 119.914 -0.063 0.000 2.295 13 V HA -0.208 3.912 4.120 0.000 0.000 0.246 13 V C 2.515 178.583 176.094 -0.042 0.000 1.049 13 V CA 1.087 63.352 62.300 -0.058 0.000 1.024 13 V CB -0.350 31.422 31.823 -0.085 0.000 0.648 13 V HN 0.169 nan 8.190 nan 0.000 0.447 14 I N -0.148 120.394 120.570 -0.047 0.000 2.127 14 I HA -0.257 3.913 4.170 0.000 0.000 0.241 14 I C 2.589 178.697 176.117 -0.015 0.000 1.075 14 I CA 1.802 63.083 61.300 -0.032 0.000 1.334 14 I CB -0.454 37.525 38.000 -0.035 0.000 1.040 14 I HN 0.364 nan 8.210 nan 0.000 0.405 15 E N 0.642 120.834 120.200 -0.013 0.000 2.106 15 E HA -0.153 4.197 4.350 0.000 0.000 0.192 15 E C 2.308 178.914 176.600 0.009 0.000 0.984 15 E CA 1.129 57.529 56.400 0.001 0.000 0.806 15 E CB -0.313 29.387 29.700 -0.000 0.000 0.750 15 E HN 0.626 nan 8.360 nan 0.000 0.458 16 G N 1.428 110.227 108.800 -0.001 0.000 2.418 16 G HA2 -0.276 3.684 3.960 0.000 0.000 0.217 16 G HA3 -0.276 3.684 3.960 0.000 0.000 0.217 16 G C 1.584 176.490 174.900 0.009 0.000 1.158 16 G CA 0.468 45.569 45.100 0.001 0.000 0.771 16 G HN 0.117 nan 8.290 nan 0.000 0.545 17 R N -0.692 119.812 120.500 0.006 0.000 2.096 17 R HA 0.004 4.345 4.340 0.000 0.000 0.235 17 R C 2.431 178.755 176.300 0.041 0.000 1.127 17 R CA 0.992 57.101 56.100 0.015 0.000 0.968 17 R CB -0.454 29.849 30.300 0.006 0.000 0.861 17 R HN 0.353 nan 8.270 nan 0.000 0.440 18 L N 1.582 122.834 121.223 0.049 0.000 2.017 18 L HA -0.157 4.183 4.340 0.000 0.000 0.208 18 L C 1.658 178.610 176.870 0.137 0.000 1.073 18 L CA 1.842 56.741 54.840 0.099 0.000 0.745 18 L CB -0.252 41.851 42.059 0.074 0.000 0.894 18 L HN -0.025 nan 8.230 nan 0.000 0.432 19 K N -0.434 120.014 120.400 0.079 0.000 2.103 19 K HA -0.213 4.107 4.320 0.000 0.000 0.207 19 K C 1.934 178.547 176.600 0.021 0.000 1.048 19 K CA 1.867 58.183 56.287 0.048 0.000 0.930 19 K CB -0.221 32.293 32.500 0.024 0.000 0.716 19 K HN 0.475 nan 8.250 nan 0.000 0.444 20 E N 0.773 120.987 120.200 0.024 0.000 2.153 20 E HA -0.157 4.194 4.350 0.000 0.000 0.194 20 E C 1.758 178.366 176.600 0.014 0.000 0.988 20 E CA 0.844 57.251 56.400 0.011 0.000 0.811 20 E CB -0.059 29.649 29.700 0.013 0.000 0.746 20 E HN 0.270 nan 8.360 nan 0.000 0.466 21 L N -0.724 120.535 121.223 0.060 0.000 2.552 21 L HA 0.060 4.400 4.340 0.000 0.000 0.227 21 L C 1.413 178.246 176.870 -0.061 0.000 1.146 21 L CA 0.555 55.448 54.840 0.089 0.000 0.858 21 L CB 0.013 42.216 42.059 0.240 0.000 0.969 21 L HN 0.344 nan 8.230 nan 0.000 0.451 22 G N -0.663 108.058 108.800 -0.131 0.000 2.148 22 G HA2 -0.237 3.723 3.960 0.000 0.000 0.203 22 G HA3 -0.237 3.723 3.960 0.000 0.000 0.203 22 G C -0.096 174.487 174.900 -0.528 0.000 0.993 22 G CA -0.631 44.260 45.100 -0.349 0.000 0.661 22 G HN 0.162 nan 8.290 nan 0.000 0.518 23 F N 1.466 121.411 119.950 -0.007 0.000 2.508 23 F HA 0.700 5.228 4.527 0.000 0.000 0.325 23 F C 0.798 176.592 175.800 -0.008 0.000 1.090 23 F CA -0.202 57.794 58.000 -0.008 0.000 0.945 23 F CB 2.104 41.100 39.000 -0.008 0.000 1.156 23 F HN 0.165 nan 8.300 nan 0.000 0.463 24 T N 0.368 115.025 114.554 0.172 0.000 2.925 24 T HA 0.693 5.044 4.350 0.000 0.000 0.285 24 T C -0.463 174.296 174.700 0.098 0.000 1.021 24 T CA -0.926 61.235 62.100 0.102 0.000 1.042 24 T CB 1.123 70.024 68.868 0.055 0.000 1.037 24 T HN 0.474 nan 8.240 nan 0.000 0.481 25 L N 3.408 124.665 121.223 0.057 0.000 2.410 25 L HA 0.362 4.702 4.340 0.000 0.000 0.273 25 L C -1.415 175.473 176.870 0.031 0.000 1.152 25 L CA -1.756 53.104 54.840 0.034 0.000 0.855 25 L CB 0.164 42.233 42.059 0.016 0.000 1.129 25 L HN 0.608 nan 8.230 nan 0.000 0.463 26 P HA 0.179 nan 4.420 nan 0.000 0.276 26 P C -0.066 177.244 177.300 0.017 0.000 1.252 26 P CA -0.511 62.601 63.100 0.020 0.000 0.802 26 P CB 0.830 32.540 31.700 0.017 0.000 1.035 34 N N -0.997 117.665 118.700 -0.063 0.000 2.494 34 N HA 0.101 4.841 4.740 0.000 0.000 0.182 34 N C -0.041 175.530 175.510 0.102 0.000 1.076 34 N CA 1.274 54.340 53.050 0.027 0.000 0.908 34 N CB -0.143 38.387 38.487 0.071 0.000 0.967 34 N HN 0.626 nan 8.380 nan 0.000 0.449 35 Y N -0.965 119.321 120.300 -0.024 0.000 2.487 35 Y HA 0.655 5.205 4.550 0.000 0.000 0.337 35 Y C -0.145 175.727 175.900 -0.047 0.000 1.076 35 Y CA -1.657 56.426 58.100 -0.028 0.000 1.115 35 Y CB 0.700 39.154 38.460 -0.010 0.000 1.235 35 Y HN -0.314 nan 8.280 nan 0.000 0.468 36 V N -0.822 119.090 119.914 -0.004 0.000 2.919 36 V HA 0.551 4.671 4.120 0.000 0.000 0.316 36 V C -2.280 173.777 176.094 -0.061 0.000 1.077 36 V CA -2.535 59.679 62.300 -0.144 0.000 0.977 36 V CB 1.627 33.320 31.823 -0.217 0.000 1.039 36 V HN 0.694 nan 8.190 nan 0.000 0.441 37 P HA 0.101 nan 4.420 nan 0.000 0.222 37 P C -0.238 177.165 177.300 0.173 0.000 1.147 37 P CA 1.207 64.329 63.100 0.037 0.000 0.790 37 P CB -0.213 31.529 31.700 0.070 0.000 0.780 38 F N -3.342 116.652 119.950 0.073 0.000 2.719 38 F HA 0.664 5.191 4.527 0.000 0.000 0.309 38 F C -1.056 174.795 175.800 0.085 0.000 1.138 38 F CA -1.233 56.821 58.000 0.090 0.000 0.943 38 F CB 0.576 39.617 39.000 0.070 0.000 1.304 38 F HN -0.278 nan 8.300 nan 0.000 0.445 39 T N -0.286 114.480 114.554 0.354 0.000 2.906 39 T HA 0.843 5.193 4.350 0.000 0.000 0.295 39 T C -1.140 173.756 174.700 0.327 0.000 1.075 39 T CA -0.750 61.502 62.100 0.254 0.000 1.005 39 T CB 2.072 71.006 68.868 0.110 0.000 1.136 39 T HN 0.805 nan 8.240 nan 0.000 0.498 40 I N 1.552 122.268 120.570 0.243 0.000 2.465 40 I HA 0.587 4.757 4.170 0.000 0.000 0.291 40 I C -0.283 175.923 176.117 0.149 0.000 1.014 40 I CA -0.818 60.604 61.300 0.204 0.000 1.093 40 I CB 2.196 40.291 38.000 0.159 0.000 1.267 40 I HN 0.745 nan 8.210 nan 0.000 0.431 41 S N 4.180 119.978 115.700 0.163 0.000 2.707 41 S HA 0.714 5.184 4.470 0.000 0.000 0.303 41 S C 0.193 174.856 174.600 0.105 0.000 1.132 41 S CA 0.334 58.602 58.200 0.113 0.000 1.046 41 S CB 0.927 64.185 63.200 0.097 0.000 1.004 41 S HN 1.138 nan 8.310 nan 0.000 0.483 42 G N 5.154 113.997 108.800 0.071 0.000 2.591 42 G HA2 -0.337 3.623 3.960 0.000 0.000 0.298 42 G HA3 -0.337 3.623 3.960 0.000 0.000 0.298 42 G C 0.228 175.161 174.900 0.054 0.000 1.195 42 G CA 0.577 45.711 45.100 0.056 0.000 0.989 42 G HN 1.331 nan 8.290 nan 0.000 0.551 43 N N 0.865 119.594 118.700 0.048 0.000 2.321 43 N HA 0.364 5.104 4.740 0.000 0.000 0.242 43 N C 0.095 175.625 175.510 0.033 0.000 1.141 43 N CA 0.020 53.091 53.050 0.035 0.000 0.864 43 N CB 0.087 38.589 38.487 0.024 0.000 1.100 43 N HN 0.614 nan 8.380 nan 0.000 0.510 44 L N 0.729 121.989 121.223 0.063 0.000 2.313 44 L HA 0.459 4.799 4.340 0.000 0.000 0.283 44 L C -0.940 175.986 176.870 0.093 0.000 1.013 44 L CA -1.229 53.638 54.840 0.045 0.000 0.816 44 L CB 1.897 44.002 42.059 0.078 0.000 1.236 44 L HN 0.058 nan 8.230 nan 0.000 0.419 45 L N 4.187 125.410 121.223 0.000 0.000 2.280 45 L HA 0.417 4.757 4.340 0.000 0.000 0.287 45 L C -1.238 175.621 176.870 -0.017 0.000 1.023 45 L CA 0.039 54.910 54.840 0.052 0.000 0.819 45 L CB 0.790 42.831 42.059 -0.030 0.000 1.212 45 L HN 0.266 nan 8.230 nan 0.000 0.420 46 Y N 4.446 124.802 120.300 0.093 0.000 2.353 46 Y HA 0.527 5.077 4.550 0.000 0.000 0.340 46 Y C -0.019 175.967 175.900 0.143 0.000 0.972 46 Y CA -0.537 57.622 58.100 0.098 0.000 1.157 46 Y CB 1.601 40.117 38.460 0.093 0.000 1.157 46 Y HN 0.316 nan 8.280 nan 0.000 0.495 47 V N 3.619 123.653 119.914 0.200 0.000 2.427 47 V HA 0.271 4.391 4.120 0.000 0.000 0.286 47 V C 0.109 176.319 176.094 0.194 0.000 1.034 47 V CA -0.831 61.589 62.300 0.201 0.000 0.893 47 V CB 1.578 33.460 31.823 0.099 0.000 0.982 47 V HN 0.794 nan 8.190 nan 0.000 0.452 48 S N 2.851 118.676 115.700 0.208 0.000 2.576 48 S HA 0.279 4.749 4.470 0.000 0.000 0.272 48 S C 0.861 175.560 174.600 0.166 0.000 1.352 48 S CA 0.020 58.334 58.200 0.189 0.000 1.021 48 S CB 0.833 64.156 63.200 0.205 0.000 0.887 48 S HN 1.123 nan 8.310 nan 0.000 0.542 49 G N 2.160 111.063 108.800 0.171 0.000 2.202 49 G HA2 0.146 4.106 3.960 0.000 0.000 0.251 49 G HA3 0.146 4.106 3.960 0.000 0.000 0.251 49 G C -0.314 174.674 174.900 0.148 0.000 1.219 49 G CA -0.251 44.957 45.100 0.180 0.000 0.943 49 G HN 0.474 nan 8.290 nan 0.000 0.465 50 Q N 1.332 121.202 119.800 0.117 0.000 2.256 50 Q HA 0.474 4.814 4.340 0.000 0.000 0.257 50 Q C 0.252 176.299 176.000 0.077 0.000 0.936 50 Q CA -0.437 55.416 55.803 0.083 0.000 0.903 50 Q CB 2.347 31.113 28.738 0.046 0.000 1.263 50 Q HN 0.481 nan 8.270 nan 0.000 0.440 51 L N 3.047 124.307 121.223 0.062 0.000 2.365 51 L HA 0.587 4.927 4.340 0.000 0.000 0.267 51 L C -1.939 174.944 176.870 0.022 0.000 1.033 51 L CA -1.988 52.886 54.840 0.056 0.000 0.802 51 L CB 1.041 43.135 42.059 0.060 0.000 1.267 51 L HN 0.390 nan 8.230 nan 0.000 0.457 55 S N 2.538 118.248 115.700 0.016 0.000 3.614 55 S HA -0.224 4.246 4.470 0.000 0.000 0.360 55 S C 1.013 175.609 174.600 -0.006 0.000 1.023 55 S CA 1.531 59.734 58.200 0.006 0.000 1.114 55 S CB -1.655 61.548 63.200 0.007 0.000 0.907 55 S HN 1.482 nan 8.310 nan 0.000 0.470 56 G N -0.338 108.453 108.800 -0.015 0.000 2.184 56 G HA2 -0.324 3.636 3.960 0.000 0.000 0.264 56 G HA3 -0.324 3.636 3.960 0.000 0.000 0.264 56 G C -0.155 174.715 174.900 -0.049 0.000 0.975 56 G CA 0.863 45.944 45.100 -0.032 0.000 0.642 56 G HN 0.733 nan 8.290 nan 0.000 0.536 57 K N -0.131 120.246 120.400 -0.038 0.000 2.340 57 K HA 0.657 4.977 4.320 0.000 0.000 0.244 57 K C 0.019 176.594 176.600 -0.041 0.000 0.973 57 K CA -1.296 54.965 56.287 -0.043 0.000 0.828 57 K CB 1.745 34.234 32.500 -0.018 0.000 1.226 57 K HN -0.021 nan 8.250 nan 0.000 0.437 58 I N 2.658 123.201 120.570 -0.045 0.000 2.421 58 I HA -0.009 4.161 4.170 0.000 0.000 0.291 58 I C 1.255 177.377 176.117 0.009 0.000 1.089 58 I CA 0.447 61.736 61.300 -0.018 0.000 1.354 58 I CB 0.109 38.114 38.000 0.007 0.000 1.413 58 I HN 0.863 nan 8.210 nan 0.000 0.513 59 A N 6.862 129.691 122.820 0.015 0.000 2.016 59 A HA 0.145 4.465 4.320 0.000 0.000 0.217 59 A C 0.844 178.442 177.584 0.024 0.000 1.162 59 A CA 0.698 52.749 52.037 0.022 0.000 0.662 59 A CB 0.254 19.275 19.000 0.035 0.000 0.812 59 A HN 0.468 nan 8.150 nan 0.000 0.450 60 V N 0.821 120.750 119.914 0.025 0.000 2.567 60 V HA 0.482 4.602 4.120 0.000 0.000 0.298 60 V C -0.416 175.691 176.094 0.023 0.000 1.047 60 V CA -0.106 62.206 62.300 0.020 0.000 0.880 60 V CB 1.494 33.328 31.823 0.017 0.000 1.009 60 V HN 0.454 nan 8.190 nan 0.000 0.429 61 T N 0.652 115.217 114.554 0.018 0.000 2.916 61 T HA 0.956 5.306 4.350 0.000 0.000 0.292 61 T C 0.134 174.837 174.700 0.005 0.000 1.055 61 T CA -0.092 62.023 62.100 0.024 0.000 1.009 61 T CB 1.946 70.835 68.868 0.036 0.000 1.118 61 T HN 2.150 nan 8.240 nan 0.000 0.497 62 G N 0.517 109.320 108.800 0.006 0.000 2.710 62 G HA2 -0.006 3.954 3.960 0.000 0.000 0.668 62 G HA3 -0.006 3.954 3.960 0.000 0.000 0.668 62 G C -0.984 173.896 174.900 -0.033 0.000 1.320 62 G CA -0.680 44.413 45.100 -0.011 0.000 0.860 62 G HN 1.019 nan 8.290 nan 0.000 0.538 63 L N 0.148 121.344 121.223 -0.045 0.000 2.290 63 L HA 0.436 4.776 4.340 0.000 0.000 0.284 63 L C 1.028 177.808 176.870 -0.149 0.000 1.078 63 L CA -1.045 53.753 54.840 -0.071 0.000 0.815 63 L CB 1.284 43.319 42.059 -0.041 0.000 1.162 63 L HN 0.478 nan 8.230 nan 0.000 0.435 64 V N 2.984 122.742 119.914 -0.260 0.000 2.529 64 V HA 0.254 4.374 4.120 0.000 0.000 0.292 64 V C 1.202 176.918 176.094 -0.629 0.000 1.028 64 V CA 0.967 62.935 62.300 -0.553 0.000 1.074 64 V CB 0.464 31.750 31.823 -0.895 0.000 0.958 64 V HN 1.136 nan 8.190 nan 0.000 0.481 65 G N 3.995 112.525 108.800 -0.450 0.000 2.175 65 G HA2 -0.266 3.694 3.960 0.000 0.000 0.244 65 G HA3 -0.266 3.694 3.960 0.000 0.000 0.244 65 G C 0.868 175.739 174.900 -0.047 0.000 0.982 65 G CA 0.713 45.734 45.100 -0.132 0.000 0.641 65 G HN 0.731 nan 8.290 nan 0.000 0.527 66 R N -0.876 119.578 120.500 -0.077 0.000 3.275 66 R HA 0.183 4.524 4.340 0.000 0.000 0.154 66 R C 1.264 177.540 176.300 -0.040 0.000 0.843 66 R CA 0.657 56.734 56.100 -0.037 0.000 1.027 66 R CB -0.055 30.231 30.300 -0.024 0.000 1.423 66 R HN 0.155 nan 8.270 nan 0.000 0.530 67 D N 0.707 121.075 120.400 -0.053 0.000 2.301 67 D HA 0.047 4.687 4.640 0.000 0.000 0.206 67 D C 0.397 176.668 176.300 -0.049 0.000 0.979 67 D CA 0.822 54.798 54.000 -0.041 0.000 0.874 67 D CB 1.154 41.935 40.800 -0.032 0.000 0.968 67 D HN 0.139 nan 8.370 nan 0.000 0.510 68 V N 0.101 119.966 119.914 -0.081 0.000 2.925 68 V HA 0.487 4.607 4.120 0.000 0.000 0.311 68 V C -1.317 174.702 176.094 -0.125 0.000 1.104 68 V CA -1.029 61.220 62.300 -0.085 0.000 0.954 68 V CB 2.720 34.495 31.823 -0.079 0.000 1.022 68 V HN -0.125 nan 8.190 nan 0.000 0.427 69 D N 2.829 123.180 120.400 -0.081 0.000 2.466 69 D HA 0.414 5.054 4.640 0.000 0.000 0.262 69 D C 1.147 177.408 176.300 -0.065 0.000 1.177 69 D CA -0.167 53.794 54.000 -0.066 0.000 1.035 69 D CB 1.338 42.129 40.800 -0.015 0.000 1.105 69 D HN 0.287 nan 8.370 nan 0.000 0.551 70 V N 0.240 120.156 119.914 0.003 0.000 2.295 70 V HA -0.205 3.915 4.120 0.000 0.000 0.246 70 V C 2.521 178.630 176.094 0.025 0.000 1.049 70 V CA 2.615 64.945 62.300 0.049 0.000 1.024 70 V CB -1.206 30.693 31.823 0.127 0.000 0.648 70 V HN 0.766 nan 8.190 nan 0.000 0.447 71 A N -0.469 122.363 122.820 0.021 0.000 1.902 71 A HA -0.222 4.098 4.320 0.000 0.000 0.217 71 A C 2.491 180.085 177.584 0.017 0.000 1.181 71 A CA 2.341 54.391 52.037 0.020 0.000 0.623 71 A CB -0.744 18.267 19.000 0.018 0.000 0.818 71 A HN 0.508 nan 8.150 nan 0.000 0.443 72 S N -0.206 115.496 115.700 0.003 0.000 2.368 72 S HA -0.047 4.423 4.470 0.000 0.000 0.225 72 S C 2.311 176.911 174.600 0.000 0.000 1.030 72 S CA 1.199 59.400 58.200 0.001 0.000 0.999 72 S CB -0.484 62.709 63.200 -0.013 0.000 0.844 72 S HN 0.809 nan 8.310 nan 0.000 0.459 73 A N 1.238 124.046 122.820 -0.020 0.000 1.933 73 A HA -0.182 4.138 4.320 0.000 0.000 0.218 73 A C 2.079 179.670 177.584 0.012 0.000 1.175 73 A CA 1.436 53.461 52.037 -0.019 0.000 0.628 73 A CB -0.619 18.347 19.000 -0.056 0.000 0.814 73 A HN 0.541 nan 8.150 nan 0.000 0.444 74 Q N -1.240 118.574 119.800 0.022 0.000 2.124 74 Q HA -0.221 4.119 4.340 0.000 0.000 0.202 74 Q C 2.339 178.363 176.000 0.040 0.000 0.977 74 Q CA 1.723 57.544 55.803 0.031 0.000 0.850 74 Q CB -0.150 28.608 28.738 0.034 0.000 0.901 74 Q HN 0.588 nan 8.270 nan 0.000 0.429 75 R N 0.787 121.319 120.500 0.054 0.000 2.075 75 R HA -0.071 4.269 4.340 0.000 0.000 0.232 75 R C 1.951 178.290 176.300 0.065 0.000 1.126 75 R CA 1.509 57.663 56.100 0.091 0.000 0.963 75 R CB -0.667 29.689 30.300 0.093 0.000 0.858 75 R HN 0.228 nan 8.270 nan 0.000 0.435 76 A N 0.477 123.320 122.820 0.038 0.000 1.892 76 A HA -0.127 4.193 4.320 0.000 0.000 0.218 76 A C 2.407 179.992 177.584 0.002 0.000 1.188 76 A CA 2.052 54.103 52.037 0.023 0.000 0.631 76 A CB -1.221 17.790 19.000 0.018 0.000 0.822 76 A HN 0.504 nan 8.150 nan 0.000 0.447 77 A N -0.445 122.374 122.820 -0.001 0.000 1.933 77 A HA -0.159 4.161 4.320 0.000 0.000 0.218 77 A C 1.895 179.436 177.584 -0.071 0.000 1.175 77 A CA 1.661 53.684 52.037 -0.023 0.000 0.628 77 A CB -0.535 18.460 19.000 -0.008 0.000 0.814 77 A HN 0.657 nan 8.150 nan 0.000 0.444 78 E N -0.160 119.992 120.200 -0.081 0.000 2.058 78 E HA -0.175 4.175 4.350 0.000 0.000 0.194 78 E C 1.925 178.317 176.600 -0.346 0.000 0.997 78 E CA 1.302 57.570 56.400 -0.220 0.000 0.801 78 E CB -0.305 29.296 29.700 -0.166 0.000 0.746 78 E HN 0.629 nan 8.360 nan 0.000 0.450 79 L N 0.342 121.449 121.223 -0.193 0.000 2.056 79 L HA -0.214 4.126 4.340 0.000 0.000 0.207 79 L C 2.614 179.413 176.870 -0.118 0.000 1.078 79 L CA 0.697 55.447 54.840 -0.149 0.000 0.749 79 L CB -0.373 41.681 42.059 -0.008 0.000 0.901 79 L HN 0.327 nan 8.230 nan 0.000 0.433 80 C N -0.209 119.043 119.300 -0.080 0.000 2.413 80 C HA -0.220 4.240 4.460 0.000 0.000 0.276 80 C C 3.145 178.081 174.990 -0.089 0.000 1.236 80 C CA 0.852 59.837 59.018 -0.056 0.000 1.735 80 C CB -1.153 26.569 27.740 -0.029 0.000 2.031 80 C HN 0.634 nan 8.230 nan 0.000 0.474 81 A N -0.026 122.713 122.820 -0.136 0.000 1.933 81 A HA -0.091 4.229 4.320 0.000 0.000 0.218 81 A C 2.282 179.765 177.584 -0.168 0.000 1.175 81 A CA 2.032 53.975 52.037 -0.157 0.000 0.628 81 A CB -0.670 18.223 19.000 -0.178 0.000 0.814 81 A HN 0.388 nan 8.150 nan 0.000 0.444 82 V N 0.956 120.735 119.914 -0.226 0.000 2.427 82 V HA -0.241 3.879 4.120 0.000 0.000 0.248 82 V C 2.257 178.291 176.094 -0.100 0.000 1.051 82 V CA 2.015 64.195 62.300 -0.200 0.000 1.048 82 V CB -0.826 30.822 31.823 -0.291 0.000 0.666 82 V HN 0.587 nan 8.190 nan 0.000 0.456 83 N N 0.003 118.656 118.700 -0.078 0.000 2.188 83 N HA -0.046 4.694 4.740 0.000 0.000 0.184 83 N C 1.864 177.362 175.510 -0.021 0.000 1.018 83 N CA 1.438 54.469 53.050 -0.032 0.000 0.858 83 N CB -0.083 38.395 38.487 -0.015 0.000 0.989 83 N HN 0.417 nan 8.380 nan 0.000 0.426 84 I N 1.538 122.084 120.570 -0.040 0.000 2.163 84 I HA -0.275 3.895 4.170 0.000 0.000 0.243 84 I C 2.219 178.307 176.117 -0.048 0.000 1.085 84 I CA 1.042 62.321 61.300 -0.036 0.000 1.347 84 I CB -0.248 37.713 38.000 -0.065 0.000 1.044 84 I HN 0.076 nan 8.210 nan 0.000 0.408 85 L N 0.334 121.517 121.223 -0.067 0.000 2.083 85 L HA -0.214 4.126 4.340 0.000 0.000 0.209 85 L C 2.846 179.686 176.870 -0.050 0.000 1.083 85 L CA 1.261 56.062 54.840 -0.065 0.000 0.752 85 L CB -0.749 41.268 42.059 -0.070 0.000 0.899 85 L HN 0.264 nan 8.230 nan 0.000 0.433 86 A N -0.571 122.230 122.820 -0.032 0.000 1.902 86 A HA -0.223 4.097 4.320 0.000 0.000 0.217 86 A C 2.268 179.848 177.584 -0.007 0.000 1.181 86 A CA 1.352 53.382 52.037 -0.012 0.000 0.623 86 A CB -0.366 18.636 19.000 0.003 0.000 0.818 86 A HN 0.394 nan 8.150 nan 0.000 0.443 87 Q N -0.245 119.561 119.800 0.009 0.000 2.084 87 Q HA -0.105 4.235 4.340 0.000 0.000 0.202 87 Q C 2.359 178.260 176.000 -0.164 0.000 0.978 87 Q CA 1.617 57.444 55.803 0.041 0.000 0.844 87 Q CB -0.964 27.855 28.738 0.135 0.000 0.898 87 Q HN 0.487 nan 8.270 nan 0.000 0.426 88 V N 1.686 121.506 119.914 -0.157 0.000 2.343 88 V HA -0.274 3.846 4.120 0.000 0.000 0.247 88 V C 2.502 178.473 176.094 -0.204 0.000 1.051 88 V CA 2.087 64.255 62.300 -0.220 0.000 1.036 88 V CB -0.607 31.136 31.823 -0.134 0.000 0.654 88 V HN 0.372 nan 8.190 nan 0.000 0.451 89 K N 0.413 120.740 120.400 -0.121 0.000 2.032 89 K HA -0.216 4.104 4.320 0.000 0.000 0.209 89 K C 2.208 178.752 176.600 -0.094 0.000 1.048 89 K CA 1.738 57.975 56.287 -0.082 0.000 0.927 89 K CB -0.421 32.054 32.500 -0.042 0.000 0.712 89 K HN 0.404 nan 8.250 nan 0.000 0.441 90 A N 1.139 123.905 122.820 -0.090 0.000 1.865 90 A HA -0.163 4.158 4.320 0.000 0.000 0.217 90 A C 2.404 179.898 177.584 -0.150 0.000 1.191 90 A CA 2.174 54.186 52.037 -0.041 0.000 0.623 90 A CB -1.134 17.931 19.000 0.109 0.000 0.826 90 A HN 0.531 nan 8.150 nan 0.000 0.444 91 A N -0.589 121.886 122.820 -0.575 0.000 1.948 91 A HA -0.042 4.278 4.320 0.000 0.000 0.220 91 A C 1.798 179.215 177.584 -0.279 0.000 1.177 91 A CA 1.574 53.137 52.037 -0.791 0.000 0.636 91 A CB -0.532 17.724 19.000 -1.240 0.000 0.815 91 A HN 0.505 nan 8.150 nan 0.000 0.449 92 L N -1.237 119.865 121.223 -0.202 0.000 2.685 92 L HA 0.164 4.504 4.340 0.000 0.000 0.233 92 L C -0.198 176.637 176.870 -0.059 0.000 1.173 92 L CA -0.070 54.707 54.840 -0.105 0.000 0.961 92 L CB -0.785 41.222 42.059 -0.086 0.000 1.217 92 L HN 0.493 nan 8.230 nan 0.000 0.478 93 N N 0.760 119.433 118.700 -0.045 0.000 2.727 93 N HA -0.232 4.508 4.740 0.000 0.000 0.249 93 N C 0.966 176.469 175.510 -0.011 0.000 1.048 93 N CA 0.435 53.476 53.050 -0.015 0.000 0.714 93 N CB -1.088 37.393 38.487 -0.011 0.000 0.959 93 N HN 0.634 nan 8.380 nan 0.000 0.544 94 G N -0.979 107.811 108.800 -0.016 0.000 2.176 94 G HA2 -0.269 3.692 3.960 0.000 0.000 0.232 94 G HA3 -0.269 3.692 3.960 0.000 0.000 0.232 94 G C -0.384 174.515 174.900 -0.000 0.000 0.986 94 G CA 0.164 45.261 45.100 -0.006 0.000 0.643 94 G HN 0.512 nan 8.290 nan 0.000 0.522 95 D N 0.374 120.773 120.400 -0.002 0.000 2.460 95 D HA 0.550 5.190 4.640 0.000 0.000 0.268 95 D C 1.805 178.123 176.300 0.030 0.000 1.153 95 D CA -0.534 53.484 54.000 0.030 0.000 0.929 95 D CB 0.239 41.064 40.800 0.043 0.000 1.015 95 D HN 0.129 nan 8.370 nan 0.000 0.502 96 L N 0.883 122.113 121.223 0.011 0.000 2.349 96 L HA -0.141 4.199 4.340 0.000 0.000 0.220 96 L C 2.263 179.148 176.870 0.025 0.000 1.130 96 L CA 0.880 55.719 54.840 -0.001 0.000 0.791 96 L CB -0.352 41.696 42.059 -0.018 0.000 0.918 96 L HN 0.369 nan 8.230 nan 0.000 0.444 97 S N -0.734 115.005 115.700 0.064 0.000 2.474 97 S HA -0.158 4.312 4.470 0.000 0.000 0.235 97 S C 1.652 176.394 174.600 0.237 0.000 0.997 97 S CA 0.627 58.879 58.200 0.086 0.000 0.949 97 S CB -0.238 62.983 63.200 0.034 0.000 0.766 97 S HN 0.431 nan 8.310 nan 0.000 0.517 98 K N 0.716 121.256 120.400 0.233 0.000 2.487 98 K HA 0.303 4.623 4.320 0.000 0.000 0.192 98 K C -0.173 176.482 176.600 0.091 0.000 1.027 98 K CA -0.059 56.344 56.287 0.192 0.000 1.054 98 K CB -0.170 32.367 32.500 0.062 0.000 0.824 98 K HN 0.477 nan 8.250 nan 0.000 0.510 99 I N 2.175 122.779 120.570 0.058 0.000 2.587 99 I HA -0.059 4.112 4.170 0.000 0.000 0.284 99 I C 1.413 177.556 176.117 0.043 0.000 1.134 99 I CA 0.176 61.490 61.300 0.024 0.000 1.410 99 I CB 0.629 38.628 38.000 -0.002 0.000 1.392 99 I HN 0.137 nan 8.210 nan 0.000 0.545 100 R N 4.357 124.878 120.500 0.035 0.000 2.090 100 R HA 0.150 4.490 4.340 0.000 0.000 0.219 100 R C 0.555 176.868 176.300 0.022 0.000 1.100 100 R CA 0.303 56.427 56.100 0.039 0.000 0.991 100 R CB 0.043 30.366 30.300 0.039 0.000 0.893 100 R HN 0.474 nan 8.270 nan 0.000 0.443 101 R N 0.230 120.736 120.500 0.010 0.000 2.563 101 R HA 0.157 4.497 4.340 0.000 0.000 0.262 101 R C -1.784 174.514 176.300 -0.004 0.000 1.128 101 R CA -0.322 55.783 56.100 0.008 0.000 0.969 101 R CB 1.444 31.749 30.300 0.009 0.000 1.251 101 R HN -0.142 nan 8.270 nan 0.000 0.442 102 V N 7.060 126.978 119.914 0.007 0.000 2.415 102 V HA 0.112 4.232 4.120 0.000 0.000 0.267 102 V C 1.416 177.525 176.094 0.025 0.000 1.042 102 V CA -0.305 61.990 62.300 -0.007 0.000 1.000 102 V CB 0.585 32.399 31.823 -0.015 0.000 1.015 102 V HN 0.713 nan 8.190 nan 0.000 0.478 103 I N 3.238 123.797 120.570 -0.019 0.000 2.277 103 I HA 0.094 4.264 4.170 0.000 0.000 0.243 103 I C 1.026 177.152 176.117 0.014 0.000 1.094 103 I CA 1.289 62.582 61.300 -0.011 0.000 1.393 103 I CB -0.284 37.684 38.000 -0.054 0.000 1.078 103 I HN 0.602 nan 8.210 nan 0.000 0.417 104 K N 0.283 120.670 120.400 -0.021 0.000 2.557 104 K HA 0.541 4.861 4.320 0.000 0.000 0.257 104 K C -1.757 174.800 176.600 -0.071 0.000 0.933 104 K CA -0.457 55.823 56.287 -0.011 0.000 0.820 104 K CB 2.031 34.517 32.500 -0.024 0.000 1.330 104 K HN -0.068 nan 8.250 nan 0.000 0.432 105 L N 3.194 124.376 121.223 -0.069 0.000 2.341 105 L HA 0.487 4.827 4.340 0.000 0.000 0.278 105 L C -0.817 175.970 176.870 -0.138 0.000 1.005 105 L CA -1.030 53.724 54.840 -0.143 0.000 0.818 105 L CB 2.001 43.917 42.059 -0.239 0.000 1.259 105 L HN 0.661 nan 8.230 nan 0.000 0.418 106 N N 1.493 120.061 118.700 -0.221 0.000 2.469 106 N HA 0.463 5.203 4.740 0.000 0.000 0.253 106 N C -0.188 174.876 175.510 -0.744 0.000 0.970 106 N CA -0.282 52.509 53.050 -0.432 0.000 0.940 106 N CB 1.747 40.004 38.487 -0.383 0.000 1.128 106 N HN 0.731 nan 8.380 nan 0.000 0.503 107 G N 1.757 110.201 108.800 -0.592 0.000 2.377 107 G HA2 0.480 4.440 3.960 0.000 0.000 0.316 107 G HA3 0.480 4.440 3.960 0.000 0.000 0.316 107 G C -1.034 173.628 174.900 -0.396 0.000 1.115 107 G CA -0.320 44.528 45.100 -0.420 0.000 0.952 107 G HN 0.371 nan 8.290 nan 0.000 0.441 108 F N 2.361 122.339 119.950 0.047 0.000 2.388 108 F HA 0.432 4.959 4.527 0.000 0.000 0.358 108 F C 0.078 175.911 175.800 0.055 0.000 1.122 108 F CA -1.187 56.843 58.000 0.050 0.000 1.056 108 F CB 2.161 41.185 39.000 0.040 0.000 1.155 108 F HN 0.142 nan 8.300 nan 0.000 0.461 109 V N 3.338 123.390 119.914 0.229 0.000 2.357 109 V HA 0.625 4.745 4.120 0.000 0.000 0.284 109 V C 0.219 176.397 176.094 0.139 0.000 1.018 109 V CA -1.225 61.173 62.300 0.164 0.000 0.841 109 V CB 1.257 33.193 31.823 0.190 0.000 0.991 109 V HN 0.876 nan 8.190 nan 0.000 0.437 110 A N 4.337 127.207 122.820 0.084 0.000 2.484 110 A HA 0.580 4.900 4.320 0.000 0.000 0.268 110 A C 0.451 178.047 177.584 0.021 0.000 1.114 110 A CA 0.213 52.280 52.037 0.050 0.000 0.780 110 A CB -0.075 18.940 19.000 0.026 0.000 1.061 110 A HN 0.771 nan 8.150 nan 0.000 0.505 111 S N 0.979 116.717 115.700 0.063 0.000 2.536 111 S HA 0.563 5.033 4.470 0.000 0.000 0.287 111 S C 0.048 174.703 174.600 0.091 0.000 1.101 111 S CA -0.541 57.719 58.200 0.101 0.000 0.950 111 S CB 1.655 65.021 63.200 0.276 0.000 1.056 111 S HN 1.255 nan 8.310 nan 0.000 0.481 112 V N 0.996 120.963 119.914 0.088 0.000 3.003 112 V HA 0.357 4.477 4.120 0.000 0.000 0.305 112 V C -2.183 173.992 176.094 0.136 0.000 1.078 112 V CA -1.420 60.935 62.300 0.092 0.000 1.083 112 V CB -0.068 31.797 31.823 0.069 0.000 1.039 112 V HN 0.618 nan 8.190 nan 0.000 0.481 113 P HA -0.009 nan 4.420 nan 0.000 0.225 113 P C 0.959 178.310 177.300 0.086 0.000 1.148 113 P CA 0.933 64.083 63.100 0.084 0.000 0.779 113 P CB 0.183 31.915 31.700 0.055 0.000 0.780 114 E N -1.792 118.468 120.200 0.101 0.000 2.435 114 E HA 0.032 4.382 4.350 0.000 0.000 0.195 114 E C 0.247 176.922 176.600 0.125 0.000 1.029 114 E CA 0.030 56.485 56.400 0.092 0.000 0.865 114 E CB -0.533 29.218 29.700 0.084 0.000 0.833 114 E HN 0.229 nan 8.360 nan 0.000 0.510 115 F N 0.980 120.947 119.950 0.029 0.000 2.438 115 F HA 0.211 4.738 4.527 0.000 0.000 0.356 115 F C 0.649 176.476 175.800 0.046 0.000 1.099 115 F CA -0.870 57.150 58.000 0.033 0.000 1.185 115 F CB 0.879 39.897 39.000 0.030 0.000 1.115 115 F HN -0.158 nan 8.300 nan 0.000 0.526 116 V N 1.860 121.318 119.914 -0.759 0.000 3.070 116 V HA 0.393 4.513 4.120 0.000 0.000 0.355 116 V C -0.192 175.626 176.094 -0.460 0.000 1.400 116 V CA -0.198 61.836 62.300 -0.444 0.000 1.170 116 V CB -0.118 31.596 31.823 -0.180 0.000 1.169 116 V HN 0.787 nan 8.190 nan 0.000 0.554 117 E N 0.400 119.969 120.200 -1.053 0.000 2.815 117 E HA 0.224 4.574 4.350 0.000 0.000 0.211 117 E C 0.783 177.204 176.600 -0.300 0.000 1.004 117 E CA -0.237 55.815 56.400 -0.580 0.000 1.173 117 E CB 0.931 30.332 29.700 -0.498 0.000 1.163 117 E HN 0.554 nan 8.360 nan 0.000 0.449 118 Q N 0.047 119.815 119.800 -0.053 0.000 2.226 118 Q HA -0.202 4.138 4.340 0.000 0.000 0.204 118 Q C 1.949 178.025 176.000 0.127 0.000 0.975 118 Q CA 1.373 57.284 55.803 0.180 0.000 0.866 118 Q CB -0.275 28.578 28.738 0.192 0.000 0.915 118 Q HN 0.530 nan 8.270 nan 0.000 0.440 119 H N -0.060 119.011 119.070 0.002 0.000 2.352 119 H HA -0.094 4.462 4.556 0.000 0.000 0.299 119 H C 1.758 177.101 175.328 0.025 0.000 1.097 119 H CA 1.283 57.334 56.048 0.005 0.000 1.311 119 H CB -0.760 28.992 29.762 -0.017 0.000 1.377 119 H HN 0.266 nan 8.280 nan 0.000 0.504 120 L N 0.579 121.485 121.223 -0.529 0.000 2.093 120 L HA -0.094 4.246 4.340 0.000 0.000 0.208 120 L C 2.924 179.754 176.870 -0.066 0.000 1.085 120 L CA 0.738 55.409 54.840 -0.281 0.000 0.755 120 L CB -0.359 41.504 42.059 -0.327 0.000 0.904 120 L HN 0.095 nan 8.230 nan 0.000 0.435 121 V N 0.220 120.139 119.914 0.009 0.000 2.261 121 V HA -0.280 3.840 4.120 0.000 0.000 0.246 121 V C 2.403 178.519 176.094 0.038 0.000 1.047 121 V CA 1.506 63.845 62.300 0.065 0.000 1.015 121 V CB -0.363 31.542 31.823 0.138 0.000 0.642 121 V HN 0.289 nan 8.190 nan 0.000 0.446 122 I N 0.682 121.276 120.570 0.040 0.000 2.614 122 I HA -0.173 3.997 4.170 0.000 0.000 0.258 122 I C 2.137 178.273 176.117 0.033 0.000 1.189 122 I CA 1.190 62.506 61.300 0.028 0.000 1.462 122 I CB -1.964 36.052 38.000 0.027 0.000 1.092 122 I HN 0.480 nan 8.210 nan 0.000 0.442 123 N N 1.046 119.764 118.700 0.030 0.000 2.192 123 N HA -0.181 4.559 4.740 0.000 0.000 0.188 123 N C 2.059 177.586 175.510 0.028 0.000 1.013 123 N CA 1.105 54.174 53.050 0.032 0.000 0.863 123 N CB -0.295 38.201 38.487 0.014 0.000 0.990 123 N HN 0.460 nan 8.380 nan 0.000 0.430 124 G N 0.967 109.778 108.800 0.019 0.000 2.529 124 G HA2 -0.309 3.651 3.960 0.000 0.000 0.219 124 G HA3 -0.309 3.651 3.960 0.000 0.000 0.219 124 G C 1.567 176.463 174.900 -0.007 0.000 1.177 124 G CA 1.128 46.237 45.100 0.015 0.000 0.773 124 G HN 0.420 nan 8.290 nan 0.000 0.573 125 A N 0.300 123.108 122.820 -0.019 0.000 1.872 125 A HA 0.111 4.431 4.320 0.000 0.000 0.214 125 A C 2.721 180.296 177.584 -0.015 0.000 1.187 125 A CA 2.124 54.128 52.037 -0.054 0.000 0.614 125 A CB -0.636 18.318 19.000 -0.077 0.000 0.826 125 A HN 0.313 nan 8.150 nan 0.000 0.442 126 S N 0.826 116.565 115.700 0.064 0.000 2.370 126 S HA -0.167 4.303 4.470 0.000 0.000 0.226 126 S C 1.898 176.587 174.600 0.148 0.000 1.033 126 S CA 1.495 59.829 58.200 0.222 0.000 1.011 126 S CB -0.471 62.886 63.200 0.261 0.000 0.852 126 S HN 0.651 nan 8.310 nan 0.000 0.457 127 N N 1.591 120.333 118.700 0.070 0.000 2.142 127 N HA -0.011 4.729 4.740 0.000 0.000 0.186 127 N C 1.718 177.250 175.510 0.037 0.000 1.023 127 N CA 0.692 53.770 53.050 0.046 0.000 0.852 127 N CB -0.661 37.847 38.487 0.035 0.000 0.998 127 N HN 0.343 nan 8.380 nan 0.000 0.424 128 L N 0.613 121.847 121.223 0.017 0.000 1.994 128 L HA -0.121 4.219 4.340 0.000 0.000 0.208 128 L C 1.864 178.726 176.870 -0.012 0.000 1.071 128 L CA 1.166 56.002 54.840 -0.007 0.000 0.745 128 L CB -0.217 41.796 42.059 -0.077 0.000 0.892 128 L HN 0.004 nan 8.230 nan 0.000 0.431 129 I N 0.583 121.142 120.570 -0.017 0.000 2.163 129 I HA -0.292 3.878 4.170 0.000 0.000 0.243 129 I C 2.855 178.991 176.117 0.031 0.000 1.085 129 I CA 1.688 62.978 61.300 -0.016 0.000 1.347 129 I CB -1.831 36.130 38.000 -0.065 0.000 1.044 129 I HN 0.394 nan 8.210 nan 0.000 0.408 130 A N 0.112 122.977 122.820 0.075 0.000 1.933 130 A HA -0.187 4.133 4.320 0.000 0.000 0.218 130 A C 2.421 180.021 177.584 0.026 0.000 1.175 130 A CA 2.317 54.389 52.037 0.057 0.000 0.628 130 A CB -1.044 17.986 19.000 0.050 0.000 0.814 130 A HN 0.427 nan 8.150 nan 0.000 0.444 131 T N -0.161 114.407 114.554 0.024 0.000 2.708 131 T HA -0.137 4.213 4.350 0.000 0.000 0.266 131 T C 1.968 176.674 174.700 0.010 0.000 1.037 131 T CA 2.165 64.275 62.100 0.018 0.000 1.146 131 T CB -0.626 68.257 68.868 0.026 0.000 0.865 131 T HN 0.683 nan 8.240 nan 0.000 0.435 132 V N -0.733 119.185 119.914 0.007 0.000 2.951 132 V HA 0.242 4.362 4.120 0.000 0.000 0.255 132 V C 1.885 177.973 176.094 -0.011 0.000 1.088 132 V CA 1.132 63.431 62.300 -0.001 0.000 1.109 132 V CB -0.714 31.108 31.823 -0.003 0.000 0.724 132 V HN 0.427 nan 8.190 nan 0.000 0.471 133 L N 0.500 121.719 121.223 -0.007 0.000 2.556 133 L HA 0.576 4.917 4.340 0.000 0.000 0.226 133 L C 1.709 178.574 176.870 -0.007 0.000 1.089 133 L CA 0.583 55.417 54.840 -0.010 0.000 0.864 133 L CB -0.356 41.700 42.059 -0.004 0.000 1.067 133 L HN 0.615 nan 8.230 nan 0.000 0.477 134 G N 1.331 110.131 108.800 -0.001 0.000 2.547 134 G HA2 -0.449 3.511 3.960 0.000 0.000 0.271 134 G HA3 -0.449 3.511 3.960 0.000 0.000 0.271 134 G C 0.652 175.554 174.900 0.003 0.000 1.209 134 G CA 0.690 45.789 45.100 -0.002 0.000 0.959 134 G HN 0.281 nan 8.290 nan 0.000 0.563 135 E N 1.549 121.748 120.200 -0.001 0.000 2.077 135 E HA -0.003 4.347 4.350 0.000 0.000 0.193 135 E C 0.412 177.016 176.600 0.006 0.000 0.989 135 E CA 2.328 58.728 56.400 -0.001 0.000 0.800 135 E CB -1.057 28.641 29.700 -0.003 0.000 0.746 135 E HN 0.359 nan 8.360 nan 0.000 0.452 136 P HA -0.021 nan 4.420 nan 0.000 0.225 136 P C 1.063 178.380 177.300 0.030 0.000 1.148 136 P CA 1.636 64.745 63.100 0.015 0.000 0.779 136 P CB -0.182 31.525 31.700 0.011 0.000 0.780 137 G N -0.730 108.093 108.800 0.037 0.000 2.650 137 G HA2 -0.107 3.853 3.960 0.000 0.000 0.214 137 G HA3 -0.107 3.853 3.960 0.000 0.000 0.214 137 G C 0.663 175.672 174.900 0.182 0.000 1.136 137 G CA -0.140 45.008 45.100 0.081 0.000 0.789 137 G HN 0.254 nan 8.290 nan 0.000 0.536 138 R N 1.471 122.016 120.500 0.075 0.000 2.401 138 R HA 0.326 4.666 4.340 0.000 0.000 0.299 138 R C -0.148 176.135 176.300 -0.028 0.000 1.064 138 R CA -0.092 55.987 56.100 -0.035 0.000 1.000 138 R CB 0.312 30.569 30.300 -0.071 0.000 0.973 138 R HN 0.537 nan 8.270 nan 0.000 0.438 139 H N 0.104 119.158 119.070 -0.026 0.000 2.928 139 H HA 0.551 5.108 4.556 0.000 0.000 0.371 139 H C -0.831 174.479 175.328 -0.029 0.000 1.186 139 H CA -1.204 54.825 56.048 -0.032 0.000 1.134 139 H CB 1.177 30.914 29.762 -0.041 0.000 1.824 139 H HN 0.613 nan 8.280 nan 0.000 0.554 140 A N 1.485 124.341 122.820 0.059 0.000 2.346 140 A HA 0.523 4.844 4.320 0.000 0.000 0.252 140 A C 0.278 177.922 177.584 0.100 0.000 1.089 140 A CA -0.268 51.788 52.037 0.031 0.000 0.797 140 A CB 0.297 19.309 19.000 0.021 0.000 1.047 140 A HN 0.802 nan 8.150 nan 0.000 0.494 141 R N -0.983 119.550 120.500 0.055 0.000 2.629 141 R HA 0.571 4.911 4.340 0.000 0.000 0.266 141 R C -1.419 174.887 176.300 0.010 0.000 1.051 141 R CA -0.126 56.010 56.100 0.060 0.000 0.895 141 R CB 1.920 32.277 30.300 0.095 0.000 1.246 141 R HN 1.158 nan 8.270 nan 0.000 0.459 142 A N 1.464 124.270 122.820 -0.024 0.000 2.401 142 A HA 0.900 5.221 4.320 0.000 0.000 0.310 142 A C -1.497 176.054 177.584 -0.055 0.000 1.075 142 A CA -0.410 51.611 52.037 -0.027 0.000 0.746 142 A CB 1.971 20.960 19.000 -0.018 0.000 1.277 142 A HN 0.729 nan 8.150 nan 0.000 0.425 143 A N 1.038 123.853 122.820 -0.008 0.000 2.375 143 A HA 0.730 5.050 4.320 0.000 0.000 0.295 143 A C -0.598 177.021 177.584 0.059 0.000 1.066 143 A CA -0.069 51.976 52.037 0.013 0.000 0.722 143 A CB 0.973 20.008 19.000 0.059 0.000 1.206 143 A HN 2.282 nan 8.150 nan 0.000 0.435 144 V N -0.127 119.844 119.914 0.096 0.000 3.049 144 V HA 1.012 5.133 4.120 0.000 0.000 0.309 144 V C 0.251 176.455 176.094 0.182 0.000 1.148 144 V CA -0.078 62.307 62.300 0.142 0.000 0.990 144 V CB 1.314 33.244 31.823 0.179 0.000 1.039 144 V HN 1.447 nan 8.190 nan 0.000 0.430 148 S N -1.354 114.347 115.700 0.002 0.000 2.688 148 S HA 0.695 5.165 4.470 0.000 0.000 0.269 148 S C -1.481 173.113 174.600 -0.010 0.000 1.060 148 S CA -0.587 57.611 58.200 -0.003 0.000 0.844 148 S CB 0.685 63.876 63.200 -0.016 0.000 1.095 148 S HN 0.859 nan 8.310 nan 0.000 0.466 149 L N 0.291 121.513 121.223 -0.002 0.000 2.376 149 L HA 0.653 4.993 4.340 0.000 0.000 0.258 149 L C -2.752 174.119 176.870 0.002 0.000 1.013 149 L CA -2.552 52.291 54.840 0.006 0.000 0.822 149 L CB 2.337 44.428 42.059 0.054 0.000 1.388 149 L HN 0.462 nan 8.230 nan 0.000 0.413 150 P HA 0.053 nan 4.420 nan 0.000 0.263 150 P C -0.364 177.004 177.300 0.113 0.000 1.175 150 P CA 0.316 63.386 63.100 -0.050 0.000 0.761 150 P CB 0.029 31.769 31.700 0.067 0.000 0.794 151 F N 0.116 120.071 119.950 0.008 0.000 3.006 151 F HA -0.291 4.236 4.527 0.000 0.000 0.289 151 F C 1.133 176.938 175.800 0.009 0.000 0.772 151 F CA 1.000 59.007 58.000 0.012 0.000 1.162 151 F CB -2.628 36.383 39.000 0.019 0.000 1.382 151 F HN 0.401 nan 8.300 nan 0.000 0.406 152 N N -0.939 117.816 118.700 0.092 0.000 2.741 152 N HA -0.186 4.554 4.740 0.000 0.000 0.250 152 N C 0.362 175.921 175.510 0.083 0.000 1.115 152 N CA 0.778 53.867 53.050 0.066 0.000 0.724 152 N CB -0.950 37.566 38.487 0.050 0.000 1.090 152 N HN 0.871 nan 8.380 nan 0.000 0.558 153 A N -0.543 122.348 122.820 0.118 0.000 2.561 153 A HA 0.270 4.590 4.320 0.000 0.000 0.234 153 A C 1.462 179.083 177.584 0.062 0.000 1.055 153 A CA 0.890 52.984 52.037 0.096 0.000 0.756 153 A CB 0.157 19.229 19.000 0.120 0.000 0.986 153 A HN 0.399 nan 8.150 nan 0.000 0.505 154 S N -0.041 115.685 115.700 0.042 0.000 2.446 154 S HA 0.170 4.640 4.470 0.000 0.000 0.225 154 S C 0.396 175.020 174.600 0.040 0.000 1.016 154 S CA 0.847 59.059 58.200 0.019 0.000 0.943 154 S CB -0.034 63.159 63.200 -0.011 0.000 0.786 154 S HN 0.599 nan 8.310 nan 0.000 0.508 155 V N 1.119 121.069 119.914 0.061 0.000 2.888 155 V HA 0.512 4.632 4.120 0.000 0.000 0.309 155 V C -0.746 175.413 176.094 0.109 0.000 1.114 155 V CA -0.922 61.428 62.300 0.083 0.000 0.940 155 V CB 2.293 34.146 31.823 0.051 0.000 1.021 155 V HN 0.203 nan 8.190 nan 0.000 0.426 156 E N 3.547 123.849 120.200 0.171 0.000 2.272 156 E HA 0.745 5.095 4.350 0.000 0.000 0.269 156 E C -1.937 174.788 176.600 0.209 0.000 0.877 156 E CA -0.635 55.891 56.400 0.210 0.000 0.755 156 E CB 2.273 32.134 29.700 0.268 0.000 1.192 156 E HN 0.691 nan 8.360 nan 0.000 0.422 157 I N 3.563 124.201 120.570 0.113 0.000 2.569 157 I HA 0.287 4.457 4.170 0.000 0.000 0.290 157 I C -0.874 175.263 176.117 0.033 0.000 1.088 157 I CA -0.988 60.303 61.300 -0.015 0.000 1.047 157 I CB 1.855 39.811 38.000 -0.073 0.000 1.237 157 I HN 0.582 nan 8.210 nan 0.000 0.421 158 D N 5.239 125.646 120.400 0.011 0.000 2.449 158 D HA 0.854 5.494 4.640 0.000 0.000 0.250 158 D C -0.870 175.414 176.300 -0.026 0.000 1.050 158 D CA -0.752 53.282 54.000 0.056 0.000 1.024 158 D CB 2.110 43.011 40.800 0.168 0.000 1.218 158 D HN 0.650 nan 8.370 nan 0.000 0.566 159 A N -0.275 122.538 122.820 -0.012 0.000 2.549 159 A HA 0.654 4.974 4.320 0.000 0.000 0.297 159 A C -1.251 176.262 177.584 -0.118 0.000 1.061 159 A CA -0.860 51.130 52.037 -0.078 0.000 0.690 159 A CB 1.101 20.043 19.000 -0.097 0.000 1.287 159 A HN 0.535 nan 8.150 nan 0.000 0.402 160 I N 1.450 121.907 120.570 -0.188 0.000 2.436 160 I HA 0.557 4.727 4.170 0.000 0.000 0.289 160 I C -0.999 174.993 176.117 -0.209 0.000 1.010 160 I CA -0.971 60.128 61.300 -0.336 0.000 1.098 160 I CB 2.045 39.773 38.000 -0.454 0.000 1.266 160 I HN 0.325 nan 8.210 nan 0.000 0.434 161 V N 5.134 124.935 119.914 -0.188 0.000 2.638 161 V HA 0.290 4.410 4.120 0.000 0.000 0.306 161 V C -0.165 175.877 176.094 -0.086 0.000 1.052 161 V CA -0.741 61.492 62.300 -0.111 0.000 0.885 161 V CB 2.018 33.785 31.823 -0.094 0.000 0.999 161 V HN 0.725 nan 8.190 nan 0.000 0.424 162 E N 4.577 124.745 120.200 -0.053 0.000 2.289 162 E HA 0.559 4.909 4.350 0.000 0.000 0.278 162 E C -0.705 175.888 176.600 -0.013 0.000 1.032 162 E CA -0.260 56.125 56.400 -0.026 0.000 0.854 162 E CB 1.011 30.705 29.700 -0.011 0.000 1.046 162 E HN 0.712 nan 8.360 nan 0.000 0.409 163 I N 0.000 120.567 120.570 -0.006 0.000 2.984 163 I HA 0.000 4.170 4.170 0.000 0.000 0.288 163 I CA 0.000 61.299 61.300 -0.001 0.000 1.566 163 I CB 0.000 37.988 38.000 -0.021 0.000 1.214 163 I HN 0.000 nan 8.210 nan 0.000 0.494