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 1dbx_1_A DATA FIRST_RESID 2 DATA SEQUENCE TPAIDLLKKQ KIPFILHTYD HDPXXXXXGD EAAEKLGIDP NRSFKTLLVA DATA SEQUENCE ENGDQKKLAC FVLATANXLN LKKAAKSIGV KKVEXADKDA AQKSTGYLVG DATA SEQUENCE GISPLGQKKR VKTVINSTAL EFETIYVSGG KRGLSVEIAP QDLAKVLGAE DATA SEQUENCE FTDIVDE 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.738 174.700 0.064 0.000 1.109 2 T CA 0.000 62.142 62.100 0.070 0.000 1.349 2 T CB 0.000 68.909 68.868 0.068 0.000 0.612 3 P HA 0.034 nan 4.420 nan 0.000 0.218 3 P C 1.198 178.529 177.300 0.052 0.000 1.149 3 P CA 1.234 64.366 63.100 0.053 0.000 0.817 3 P CB 0.049 31.759 31.700 0.015 0.000 0.785 4 A N -0.562 122.317 122.820 0.099 0.000 1.877 4 A HA -0.169 4.147 4.320 -0.006 0.000 0.216 4 A C 2.145 179.654 177.584 -0.125 0.000 1.186 4 A CA 1.521 53.556 52.037 -0.003 0.000 0.620 4 A CB -1.560 17.419 19.000 -0.035 0.000 0.822 4 A HN 0.112 nan 8.150 nan 0.000 0.443 5 I N -0.064 120.437 120.570 -0.114 0.000 2.353 5 I HA -0.192 3.975 4.170 -0.006 0.000 0.248 5 I C 1.738 177.793 176.117 -0.105 0.000 1.119 5 I CA 1.191 62.377 61.300 -0.189 0.000 1.417 5 I CB -0.401 37.572 38.000 -0.044 0.000 1.078 5 I HN 0.210 nan 8.210 nan 0.000 0.421 6 D N 0.746 121.125 120.400 -0.036 0.000 2.123 6 D HA -0.203 4.433 4.640 -0.006 0.000 0.196 6 D C 2.019 178.300 176.300 -0.030 0.000 0.992 6 D CA 1.224 55.216 54.000 -0.013 0.000 0.833 6 D CB -0.351 40.449 40.800 -0.001 0.000 0.954 6 D HN 0.174 nan 8.370 nan 0.000 0.455 7 L N 0.580 121.771 121.223 -0.054 0.000 2.017 7 L HA -0.107 4.229 4.340 -0.006 0.000 0.208 7 L C 2.189 179.013 176.870 -0.076 0.000 1.073 7 L CA 1.425 56.232 54.840 -0.056 0.000 0.745 7 L CB -0.647 41.378 42.059 -0.057 0.000 0.894 7 L HN 0.021 nan 8.230 nan 0.000 0.432 8 L N -0.654 120.471 121.223 -0.164 0.000 2.079 8 L HA -0.246 4.090 4.340 -0.006 0.000 0.210 8 L C 2.590 179.458 176.870 -0.004 0.000 1.081 8 L CA 1.539 56.268 54.840 -0.185 0.000 0.752 8 L CB -0.657 41.018 42.059 -0.640 0.000 0.896 8 L HN 0.276 nan 8.230 nan 0.000 0.433 9 K N 0.041 120.461 120.400 0.033 0.000 2.097 9 K HA -0.193 4.123 4.320 -0.006 0.000 0.205 9 K C 2.155 178.792 176.600 0.061 0.000 1.050 9 K CA 0.981 57.339 56.287 0.118 0.000 0.938 9 K CB -0.102 32.474 32.500 0.127 0.000 0.718 9 K HN 0.210 nan 8.250 nan 0.000 0.442 10 K N 1.543 121.959 120.400 0.026 0.000 2.097 10 K HA -0.172 4.144 4.320 -0.006 0.000 0.206 10 K C 1.629 178.238 176.600 0.015 0.000 1.049 10 K CA 1.432 57.728 56.287 0.015 0.000 0.933 10 K CB 0.145 32.646 32.500 0.002 0.000 0.717 10 K HN 0.148 nan 8.250 nan 0.000 0.442 11 Q N 0.061 119.869 119.800 0.012 0.000 2.360 11 Q HA 0.055 4.392 4.340 -0.006 0.000 0.202 11 Q C -0.552 175.466 176.000 0.029 0.000 0.915 11 Q CA -0.020 55.791 55.803 0.013 0.000 0.943 11 Q CB 0.664 29.401 28.738 -0.001 0.000 1.064 11 Q HN 0.123 nan 8.270 nan 0.000 0.511 12 K N 0.277 120.707 120.400 0.049 0.000 3.117 12 K HA -0.181 4.135 4.320 -0.006 0.000 0.269 12 K C -0.574 176.072 176.600 0.078 0.000 1.098 12 K CA 0.639 56.964 56.287 0.064 0.000 0.785 12 K CB -1.915 30.608 32.500 0.038 0.000 1.242 12 K HN 0.274 nan 8.250 nan 0.000 0.491 13 I N 1.821 122.454 120.570 0.106 0.000 2.365 13 I HA 0.174 4.340 4.170 -0.006 0.000 0.291 13 I C -1.621 174.623 176.117 0.212 0.000 1.004 13 I CA -2.288 59.079 61.300 0.112 0.000 1.311 13 I CB 0.690 38.729 38.000 0.065 0.000 1.401 13 I HN -0.156 nan 8.210 nan 0.000 0.491 14 P HA 0.211 nan 4.420 nan 0.000 0.267 14 P C -0.906 176.536 177.300 0.237 0.000 1.205 14 P CA 0.390 63.562 63.100 0.120 0.000 0.765 14 P CB 0.162 31.889 31.700 0.045 0.000 0.828 15 F N 0.480 120.408 119.950 -0.035 0.000 2.741 15 F HA 0.662 5.185 4.527 -0.006 0.000 0.311 15 F C -1.743 174.019 175.800 -0.063 0.000 1.149 15 F CA -1.378 56.593 58.000 -0.048 0.000 0.930 15 F CB 0.933 39.908 39.000 -0.041 0.000 1.312 15 F HN 0.010 nan 8.300 nan 0.000 0.450 16 I N 2.847 123.380 120.570 -0.062 0.000 2.406 16 I HA 0.395 4.561 4.170 -0.006 0.000 0.290 16 I C -1.259 174.813 176.117 -0.075 0.000 0.999 16 I CA -1.024 60.137 61.300 -0.231 0.000 1.124 16 I CB 1.911 39.774 38.000 -0.227 0.000 1.289 16 I HN 0.590 nan 8.210 nan 0.000 0.441 17 L N 7.190 128.343 121.223 -0.118 0.000 2.265 17 L HA 0.384 4.721 4.340 -0.006 0.000 0.288 17 L C -0.805 176.002 176.870 -0.105 0.000 1.058 17 L CA 0.286 55.160 54.840 0.057 0.000 0.809 17 L CB 0.103 42.250 42.059 0.146 0.000 1.179 17 L HN 0.457 nan 8.230 nan 0.000 0.429 18 H N 2.144 121.315 119.070 0.169 0.000 2.492 18 H HA 0.676 5.229 4.556 -0.005 0.000 0.345 18 H C -0.595 174.851 175.328 0.196 0.000 1.136 18 H CA -0.556 55.606 56.048 0.190 0.000 1.202 18 H CB 1.646 31.572 29.762 0.273 0.000 1.524 18 H HN 0.563 nan 8.280 nan 0.000 0.506 19 T N 2.955 117.677 114.554 0.279 0.000 2.876 19 T HA 0.424 4.770 4.350 -0.006 0.000 0.289 19 T C -1.379 173.465 174.700 0.240 0.000 1.014 19 T CA -0.875 61.326 62.100 0.168 0.000 0.986 19 T CB 0.657 69.572 68.868 0.079 0.000 1.021 19 T HN 0.564 nan 8.240 nan 0.000 0.458 20 Y N -0.882 119.483 120.300 0.108 0.000 2.534 20 Y HA 0.593 5.140 4.550 -0.005 0.000 0.345 20 Y C -0.895 175.065 175.900 0.100 0.000 1.031 20 Y CA -1.434 56.717 58.100 0.085 0.000 1.022 20 Y CB 1.036 39.537 38.460 0.068 0.000 1.292 20 Y HN 0.357 nan 8.280 nan 0.000 0.459 21 D N 3.969 124.449 120.400 0.133 0.000 2.359 21 D HA 0.010 4.646 4.640 -0.006 0.000 0.250 21 D C 0.088 176.435 176.300 0.078 0.000 1.264 21 D CA 0.074 54.079 54.000 0.009 0.000 0.911 21 D CB 0.167 40.950 40.800 -0.028 0.000 1.056 21 D HN 0.710 nan 8.370 nan 0.000 0.499 22 H N 0.633 119.698 119.070 -0.008 0.000 3.070 22 H HA 0.023 4.575 4.556 -0.007 0.000 0.313 22 H C -0.416 174.948 175.328 0.059 0.000 0.997 22 H CA -0.089 56.005 56.048 0.077 0.000 1.438 22 H CB 0.483 30.251 29.762 0.009 0.000 1.455 22 H HN 0.166 nan 8.280 nan 0.000 0.575 23 D N 6.839 127.292 120.400 0.088 0.000 2.359 23 D HA 0.142 4.778 4.640 -0.006 0.000 0.250 23 D C -1.317 175.019 176.300 0.060 0.000 1.264 23 D CA -0.869 53.142 54.000 0.018 0.000 0.911 23 D CB 0.570 41.389 40.800 0.032 0.000 1.056 23 D HN 0.527 nan 8.370 nan 0.000 0.499 31 D N -0.018 120.355 120.400 -0.046 0.000 3.709 31 D HA 0.092 4.728 4.640 -0.006 0.000 0.246 31 D C 0.758 176.996 176.300 -0.104 0.000 1.445 31 D CA -0.163 53.792 54.000 -0.075 0.000 0.861 31 D CB 0.382 41.124 40.800 -0.096 0.000 1.433 31 D HN 0.346 nan 8.370 nan 0.000 0.723 32 E N 0.561 120.713 120.200 -0.080 0.000 2.085 32 E HA -0.191 4.155 4.350 -0.006 0.000 0.194 32 E C 1.776 178.173 176.600 -0.338 0.000 0.994 32 E CA 1.416 57.751 56.400 -0.110 0.000 0.801 32 E CB 0.315 30.034 29.700 0.031 0.000 0.743 32 E HN 0.382 nan 8.360 nan 0.000 0.453 33 A N 1.104 123.690 122.820 -0.390 0.000 1.902 33 A HA -0.109 4.207 4.320 -0.006 0.000 0.217 33 A C 2.382 179.673 177.584 -0.488 0.000 1.181 33 A CA 1.815 53.442 52.037 -0.683 0.000 0.623 33 A CB -0.749 18.078 19.000 -0.289 0.000 0.818 33 A HN 0.411 nan 8.150 nan 0.000 0.443 34 A N -0.303 122.325 122.820 -0.320 0.000 1.930 34 A HA -0.141 4.175 4.320 -0.006 0.000 0.217 34 A C 1.912 179.337 177.584 -0.265 0.000 1.175 34 A CA 1.706 53.563 52.037 -0.299 0.000 0.627 34 A CB -0.440 18.425 19.000 -0.225 0.000 0.815 34 A HN 0.641 nan 8.150 nan 0.000 0.443 35 E N -0.145 119.917 120.200 -0.230 0.000 2.028 35 E HA -0.116 4.230 4.350 -0.006 0.000 0.190 35 E C 1.903 178.395 176.600 -0.180 0.000 0.984 35 E CA 1.131 57.429 56.400 -0.171 0.000 0.800 35 E CB -0.068 29.556 29.700 -0.125 0.000 0.758 35 E HN 0.361 nan 8.360 nan 0.000 0.448 36 K N 0.426 120.679 120.400 -0.245 0.000 2.217 36 K HA -0.029 4.288 4.320 -0.006 0.000 0.202 36 K C 1.902 178.393 176.600 -0.182 0.000 1.051 36 K CA 0.741 56.912 56.287 -0.195 0.000 0.952 36 K CB 0.117 32.481 32.500 -0.225 0.000 0.736 36 K HN 0.216 nan 8.250 nan 0.000 0.453 37 L N -0.015 121.039 121.223 -0.280 0.000 2.607 37 L HA 0.168 4.504 4.340 -0.006 0.000 0.228 37 L C 0.636 177.380 176.870 -0.210 0.000 1.123 37 L CA 0.062 54.775 54.840 -0.212 0.000 0.890 37 L CB -0.090 41.796 42.059 -0.288 0.000 1.103 37 L HN 0.245 nan 8.230 nan 0.000 0.468 38 G N 1.824 110.501 108.800 -0.204 0.000 2.333 38 G HA2 -0.235 3.721 3.960 -0.006 0.000 0.296 38 G HA3 -0.235 3.721 3.960 -0.006 0.000 0.296 38 G C -0.158 174.611 174.900 -0.218 0.000 1.059 38 G CA -0.180 44.819 45.100 -0.167 0.000 1.050 38 G HN 0.110 nan 8.290 nan 0.000 0.508 39 I N 0.157 120.543 120.570 -0.307 0.000 2.437 39 I HA 0.303 4.470 4.170 -0.006 0.000 0.298 39 I C 0.680 176.644 176.117 -0.255 0.000 0.984 39 I CA -1.812 59.252 61.300 -0.392 0.000 1.214 39 I CB 1.411 39.011 38.000 -0.667 0.000 1.365 39 I HN 0.338 nan 8.210 nan 0.000 0.469 40 D N 7.380 127.664 120.400 -0.192 0.000 2.533 40 D HA 0.016 4.653 4.640 -0.006 0.000 0.236 40 D C -1.534 174.664 176.300 -0.170 0.000 1.137 40 D CA -0.538 53.382 54.000 -0.134 0.000 0.867 40 D CB 1.115 41.869 40.800 -0.077 0.000 1.170 40 D HN 0.266 nan 8.370 nan 0.000 0.474 41 P HA -0.168 nan 4.420 nan 0.000 0.216 41 P C 0.488 177.687 177.300 -0.168 0.000 1.153 41 P CA 1.075 64.089 63.100 -0.143 0.000 0.858 41 P CB 0.148 31.786 31.700 -0.102 0.000 0.789 42 N N -1.331 117.296 118.700 -0.122 0.000 2.515 42 N HA -0.034 4.702 4.740 -0.006 0.000 0.185 42 N C 1.538 176.887 175.510 -0.269 0.000 1.109 42 N CA 0.513 53.501 53.050 -0.103 0.000 0.903 42 N CB -0.286 38.288 38.487 0.145 0.000 0.969 42 N HN 0.191 nan 8.380 nan 0.000 0.450 43 R N -0.311 119.942 120.500 -0.410 0.000 2.280 43 R HA 0.170 4.507 4.340 -0.006 0.000 0.195 43 R C 0.147 176.501 176.300 0.090 0.000 0.935 43 R CA 0.036 55.889 56.100 -0.412 0.000 1.033 43 R CB 0.336 30.369 30.300 -0.446 0.000 0.964 43 R HN -0.106 nan 8.270 nan 0.000 0.489 44 S N 0.541 116.223 115.700 -0.030 0.000 2.422 44 S HA 0.353 4.819 4.470 -0.006 0.000 0.298 44 S C -0.960 173.662 174.600 0.037 0.000 1.118 44 S CA -0.587 57.639 58.200 0.044 0.000 1.083 44 S CB 0.221 63.345 63.200 -0.126 0.000 0.971 44 S HN 0.035 nan 8.310 nan 0.000 0.478 45 F N 4.206 124.164 119.950 0.014 0.000 2.480 45 F HA 0.509 5.035 4.527 -0.002 0.000 0.329 45 F C 0.569 176.384 175.800 0.025 0.000 1.091 45 F CA -0.899 57.118 58.000 0.029 0.000 0.972 45 F CB 1.756 40.788 39.000 0.053 0.000 1.150 45 F HN 0.496 nan 8.300 nan 0.000 0.467 46 K N 0.103 120.587 120.400 0.139 0.000 2.139 46 K HA 0.801 5.118 4.320 -0.006 0.000 0.243 46 K C -1.165 175.512 176.600 0.129 0.000 0.983 46 K CA -0.762 55.582 56.287 0.096 0.000 0.890 46 K CB 1.593 34.115 32.500 0.036 0.000 1.090 46 K HN 0.505 nan 8.250 nan 0.000 0.445 47 T N 2.108 116.717 114.554 0.091 0.000 2.809 47 T HA 0.424 4.771 4.350 -0.006 0.000 0.284 47 T C -0.663 174.093 174.700 0.094 0.000 0.992 47 T CA -0.754 61.404 62.100 0.096 0.000 0.957 47 T CB 0.492 69.394 68.868 0.058 0.000 0.942 47 T HN 0.407 nan 8.240 nan 0.000 0.439 48 L N 3.221 124.522 121.223 0.130 0.000 2.341 48 L HA 0.706 5.042 4.340 -0.006 0.000 0.267 48 L C -1.140 175.831 176.870 0.167 0.000 1.009 48 L CA -1.240 53.676 54.840 0.126 0.000 0.819 48 L CB 1.850 43.979 42.059 0.117 0.000 1.323 48 L HN 0.351 nan 8.230 nan 0.000 0.425 49 L N 1.619 122.922 121.223 0.134 0.000 2.342 49 L HA 0.701 5.038 4.340 -0.006 0.000 0.271 49 L C -0.401 176.554 176.870 0.142 0.000 1.008 49 L CA -0.428 54.501 54.840 0.148 0.000 0.818 49 L CB 2.150 44.267 42.059 0.095 0.000 1.296 49 L HN 0.198 nan 8.230 nan 0.000 0.427 50 V N 0.958 120.980 119.914 0.179 0.000 3.001 50 V HA 0.853 4.969 4.120 -0.006 0.000 0.314 50 V C -0.618 175.537 176.094 0.103 0.000 1.099 50 V CA -0.764 61.611 62.300 0.124 0.000 0.989 50 V CB 2.247 34.169 31.823 0.164 0.000 1.040 50 V HN 0.810 nan 8.190 nan 0.000 0.434 51 A N 2.437 125.296 122.820 0.064 0.000 2.260 51 A HA 0.615 4.932 4.320 -0.006 0.000 0.314 51 A C -0.143 177.471 177.584 0.049 0.000 1.257 51 A CA -0.484 51.583 52.037 0.050 0.000 0.871 51 A CB 0.209 19.228 19.000 0.032 0.000 1.166 51 A HN 0.835 nan 8.150 nan 0.000 0.522 52 E N 2.655 122.886 120.200 0.052 0.000 2.351 52 E HA 0.041 4.388 4.350 -0.006 0.000 0.266 52 E C -0.172 176.447 176.600 0.031 0.000 1.031 52 E CA -0.162 56.267 56.400 0.049 0.000 0.911 52 E CB 0.146 29.874 29.700 0.047 0.000 0.986 52 E HN 0.672 nan 8.360 nan 0.000 0.446 53 N N 2.771 121.486 118.700 0.026 0.000 2.693 53 N HA -0.248 4.488 4.740 -0.006 0.000 0.249 53 N C 0.682 176.201 175.510 0.014 0.000 1.119 53 N CA 1.133 54.193 53.050 0.017 0.000 0.717 53 N CB -1.252 37.245 38.487 0.015 0.000 1.071 53 N HN 0.968 nan 8.380 nan 0.000 0.555 54 G N -0.052 108.757 108.800 0.016 0.000 2.153 54 G HA2 -0.311 3.645 3.960 -0.006 0.000 0.252 54 G HA3 -0.311 3.645 3.960 -0.006 0.000 0.252 54 G C -0.404 174.505 174.900 0.014 0.000 0.994 54 G CA 0.427 45.534 45.100 0.013 0.000 0.698 54 G HN 0.602 nan 8.290 nan 0.000 0.521 55 D N 0.321 120.731 120.400 0.016 0.000 2.380 55 D HA 0.368 5.004 4.640 -0.006 0.000 0.230 55 D C 1.540 177.850 176.300 0.017 0.000 1.154 55 D CA -0.470 53.538 54.000 0.014 0.000 0.859 55 D CB 0.623 41.431 40.800 0.014 0.000 1.045 55 D HN 0.176 nan 8.370 nan 0.000 0.495 56 Q N 2.427 122.236 119.800 0.014 0.000 2.488 56 Q HA -0.054 4.282 4.340 -0.006 0.000 0.211 56 Q C 0.847 176.855 176.000 0.013 0.000 0.967 56 Q CA 0.710 56.523 55.803 0.015 0.000 0.926 56 Q CB 0.289 29.035 28.738 0.013 0.000 0.992 56 Q HN 0.537 nan 8.270 nan 0.000 0.506 57 K N 0.404 120.810 120.400 0.011 0.000 2.404 57 K HA 0.085 4.401 4.320 -0.006 0.000 0.194 57 K C 0.106 176.711 176.600 0.009 0.000 1.023 57 K CA 0.288 56.580 56.287 0.007 0.000 1.094 57 K CB 0.515 33.018 32.500 0.004 0.000 0.841 57 K HN -0.035 nan 8.250 nan 0.000 0.523 58 K N 1.862 122.270 120.400 0.014 0.000 2.540 58 K HA 0.306 4.622 4.320 -0.006 0.000 0.218 58 K C -0.802 175.814 176.600 0.027 0.000 1.017 58 K CA -0.178 56.119 56.287 0.016 0.000 1.029 58 K CB 1.118 33.627 32.500 0.016 0.000 1.348 58 K HN -0.071 nan 8.250 nan 0.000 0.508 59 L N 1.228 122.465 121.223 0.024 0.000 2.387 59 L HA 0.776 5.113 4.340 -0.006 0.000 0.266 59 L C 0.062 176.951 176.870 0.033 0.000 1.059 59 L CA -0.886 53.977 54.840 0.039 0.000 0.801 59 L CB 1.533 43.614 42.059 0.036 0.000 1.223 59 L HN 0.510 nan 8.230 nan 0.000 0.456 60 A N 0.362 123.218 122.820 0.061 0.000 2.556 60 A HA 0.630 4.946 4.320 -0.006 0.000 0.294 60 A C -1.559 176.026 177.584 0.001 0.000 1.091 60 A CA -0.473 51.563 52.037 -0.002 0.000 0.704 60 A CB 1.759 20.766 19.000 0.011 0.000 1.300 60 A HN 0.732 nan 8.150 nan 0.000 0.406 61 C N 1.058 120.243 119.300 -0.191 0.000 2.417 61 C HA 0.899 5.355 4.460 -0.006 0.000 0.324 61 C C -1.397 173.380 174.990 -0.356 0.000 1.240 61 C CA -0.730 58.214 59.018 -0.122 0.000 1.632 61 C CB -0.577 27.110 27.740 -0.087 0.000 2.241 61 C HN 0.575 nan 8.230 nan 0.000 0.499 62 F N 4.134 124.096 119.950 0.021 0.000 2.540 62 F HA 0.615 5.139 4.527 -0.004 0.000 0.317 62 F C -0.106 175.729 175.800 0.059 0.000 1.104 62 F CA -0.620 57.399 58.000 0.032 0.000 0.913 62 F CB 2.145 41.165 39.000 0.034 0.000 1.170 62 F HN 0.297 nan 8.300 nan 0.000 0.450 63 V N 5.356 125.406 119.914 0.227 0.000 2.407 63 V HA 0.670 4.787 4.120 -0.006 0.000 0.291 63 V C -0.624 175.717 176.094 0.412 0.000 1.018 63 V CA -0.626 61.823 62.300 0.248 0.000 0.842 63 V CB 1.511 33.418 31.823 0.141 0.000 0.996 63 V HN 0.644 nan 8.190 nan 0.000 0.426 64 L N 2.681 124.134 121.223 0.383 0.000 2.465 64 L HA 1.041 5.378 4.340 -0.006 0.000 0.257 64 L C 0.030 176.721 176.870 -0.298 0.000 0.988 64 L CA -1.052 53.908 54.840 0.200 0.000 0.827 64 L CB 2.013 44.136 42.059 0.108 0.000 1.397 64 L HN 0.579 nan 8.230 nan 0.000 0.410 65 A N 0.757 123.057 122.820 -0.867 0.000 2.561 65 A HA 0.307 4.623 4.320 -0.006 0.000 0.234 65 A C 1.430 178.800 177.584 -0.355 0.000 1.055 65 A CA 0.521 52.024 52.037 -0.891 0.000 0.756 65 A CB 0.091 18.666 19.000 -0.709 0.000 0.986 65 A HN 1.089 nan 8.150 nan 0.000 0.505 66 T N -0.295 114.103 114.554 -0.260 0.000 2.881 66 T HA -0.051 4.295 4.350 -0.006 0.000 0.270 66 T C 1.406 176.039 174.700 -0.112 0.000 1.068 66 T CA 1.623 63.645 62.100 -0.131 0.000 1.131 66 T CB -0.301 68.508 68.868 -0.098 0.000 0.871 66 T HN 1.135 nan 8.240 nan 0.000 0.479 67 A N 1.088 123.831 122.820 -0.129 0.000 2.251 67 A HA 0.276 4.593 4.320 -0.006 0.000 0.209 67 A C 1.136 178.673 177.584 -0.078 0.000 1.187 67 A CA -0.397 51.586 52.037 -0.089 0.000 0.823 67 A CB -0.269 18.683 19.000 -0.080 0.000 0.846 67 A HN 0.444 nan 8.150 nan 0.000 0.486 71 N N 5.369 124.012 118.700 -0.096 0.000 2.408 71 N HA 0.277 5.014 4.740 -0.006 0.000 0.257 71 N C 0.770 176.203 175.510 -0.128 0.000 1.064 71 N CA -0.244 52.756 53.050 -0.084 0.000 0.952 71 N CB 1.068 39.525 38.487 -0.051 0.000 1.093 71 N HN 0.862 nan 8.380 nan 0.000 0.490 72 L N 3.559 124.713 121.223 -0.115 0.000 2.093 72 L HA -0.111 4.225 4.340 -0.006 0.000 0.208 72 L C 2.172 178.978 176.870 -0.106 0.000 1.085 72 L CA 1.044 55.801 54.840 -0.138 0.000 0.755 72 L CB -0.125 41.877 42.059 -0.095 0.000 0.904 72 L HN 0.535 nan 8.230 nan 0.000 0.435 73 K N 0.358 120.719 120.400 -0.065 0.000 2.057 73 K HA -0.162 4.154 4.320 -0.006 0.000 0.206 73 K C 2.144 178.725 176.600 -0.033 0.000 1.050 73 K CA 1.252 57.516 56.287 -0.039 0.000 0.935 73 K CB -0.029 32.457 32.500 -0.023 0.000 0.715 73 K HN 0.229 nan 8.250 nan 0.000 0.439 74 K N 0.494 120.872 120.400 -0.038 0.000 2.057 74 K HA -0.127 4.189 4.320 -0.006 0.000 0.207 74 K C 2.223 178.813 176.600 -0.017 0.000 1.049 74 K CA 1.347 57.625 56.287 -0.015 0.000 0.931 74 K CB -0.163 32.332 32.500 -0.007 0.000 0.714 74 K HN 0.128 nan 8.250 nan 0.000 0.440 75 A N 1.457 124.200 122.820 -0.129 0.000 1.933 75 A HA -0.095 4.222 4.320 -0.006 0.000 0.218 75 A C 2.357 179.936 177.584 -0.009 0.000 1.175 75 A CA 1.769 53.656 52.037 -0.251 0.000 0.628 75 A CB -0.603 17.853 19.000 -0.906 0.000 0.814 75 A HN 0.336 nan 8.150 nan 0.000 0.444 76 A N -0.271 122.533 122.820 -0.026 0.000 1.898 76 A HA -0.140 4.176 4.320 -0.006 0.000 0.216 76 A C 2.108 179.732 177.584 0.067 0.000 1.181 76 A CA 1.946 54.007 52.037 0.041 0.000 0.620 76 A CB -0.441 18.564 19.000 0.008 0.000 0.819 76 A HN 0.522 nan 8.150 nan 0.000 0.442 77 K N 0.470 120.899 120.400 0.048 0.000 2.103 77 K HA -0.161 4.156 4.320 -0.006 0.000 0.207 77 K C 2.209 178.857 176.600 0.080 0.000 1.048 77 K CA 1.729 58.048 56.287 0.054 0.000 0.930 77 K CB -0.192 32.332 32.500 0.040 0.000 0.716 77 K HN 0.624 nan 8.250 nan 0.000 0.444 78 S N 0.558 116.330 115.700 0.121 0.000 2.469 78 S HA -0.121 4.345 4.470 -0.006 0.000 0.238 78 S C 1.686 176.356 174.600 0.116 0.000 0.998 78 S CA 1.115 59.400 58.200 0.141 0.000 0.957 78 S CB -0.599 62.736 63.200 0.226 0.000 0.764 78 S HN 0.547 nan 8.310 nan 0.000 0.514 79 I N -3.785 116.863 120.570 0.131 0.000 4.154 79 I HA 0.591 4.757 4.170 -0.006 0.000 0.334 79 I C 1.120 177.273 176.117 0.061 0.000 1.371 79 I CA -0.081 61.271 61.300 0.085 0.000 1.110 79 I CB -0.053 38.015 38.000 0.113 0.000 1.085 79 I HN 0.265 nan 8.210 nan 0.000 0.398 80 G N 2.634 111.470 108.800 0.061 0.000 2.198 80 G HA2 -0.189 3.767 3.960 -0.006 0.000 0.257 80 G HA3 -0.189 3.767 3.960 -0.006 0.000 0.257 80 G C 0.039 174.962 174.900 0.038 0.000 1.042 80 G CA 0.283 45.408 45.100 0.041 0.000 0.791 80 G HN 0.825 nan 8.290 nan 0.000 0.502 81 V N -3.502 116.440 119.914 0.047 0.000 3.019 81 V HA 0.823 4.939 4.120 -0.006 0.000 0.317 81 V C 1.429 177.542 176.094 0.031 0.000 1.094 81 V CA -0.044 62.279 62.300 0.039 0.000 1.000 81 V CB 1.810 33.661 31.823 0.047 0.000 1.060 81 V HN 0.241 nan 8.190 nan 0.000 0.443 82 K N 1.021 121.434 120.400 0.023 0.000 2.062 82 K HA 0.143 4.459 4.320 -0.006 0.000 0.205 82 K C 0.548 177.156 176.600 0.013 0.000 1.051 82 K CA 1.232 57.529 56.287 0.016 0.000 0.941 82 K CB 0.117 32.624 32.500 0.012 0.000 0.719 82 K HN 0.779 nan 8.250 nan 0.000 0.440 83 K N -0.112 120.296 120.400 0.013 0.000 2.512 83 K HA 0.311 4.627 4.320 -0.006 0.000 0.263 83 K C -1.583 175.023 176.600 0.010 0.000 0.966 83 K CA -0.927 55.363 56.287 0.005 0.000 0.851 83 K CB 2.772 35.273 32.500 0.002 0.000 1.395 83 K HN 0.009 nan 8.250 nan 0.000 0.440 84 V N -2.051 117.860 119.914 -0.004 0.000 3.040 84 V HA 0.657 4.774 4.120 -0.006 0.000 0.312 84 V C -0.838 175.247 176.094 -0.015 0.000 1.115 84 V CA -0.609 61.691 62.300 -0.000 0.000 0.998 84 V CB 2.000 33.822 31.823 -0.001 0.000 1.042 84 V HN 0.838 nan 8.190 nan 0.000 0.433 88 D N 2.151 122.563 120.400 0.020 0.000 2.472 88 D HA 0.009 4.645 4.640 -0.006 0.000 0.237 88 D C 1.227 177.539 176.300 0.020 0.000 1.141 88 D CA 0.305 54.315 54.000 0.017 0.000 0.875 88 D CB 1.175 41.983 40.800 0.013 0.000 1.192 88 D HN 0.713 nan 8.370 nan 0.000 0.450 89 K N 1.626 122.037 120.400 0.019 0.000 2.052 89 K HA -0.238 4.078 4.320 -0.006 0.000 0.215 89 K C 0.952 177.564 176.600 0.020 0.000 1.053 89 K CA 1.857 58.157 56.287 0.022 0.000 0.934 89 K CB 0.131 32.643 32.500 0.019 0.000 0.717 89 K HN 0.403 nan 8.250 nan 0.000 0.450 90 D N -0.026 120.383 120.400 0.015 0.000 2.144 90 D HA -0.130 4.506 4.640 -0.006 0.000 0.200 90 D C 1.906 178.213 176.300 0.011 0.000 0.978 90 D CA 1.200 55.208 54.000 0.012 0.000 0.833 90 D CB -0.282 40.522 40.800 0.008 0.000 0.961 90 D HN 0.396 nan 8.370 nan 0.000 0.470 91 A N 1.719 124.547 122.820 0.013 0.000 1.883 91 A HA -0.097 4.219 4.320 -0.006 0.000 0.217 91 A C 2.426 180.021 177.584 0.018 0.000 1.186 91 A CA 2.454 54.499 52.037 0.013 0.000 0.624 91 A CB -0.804 18.205 19.000 0.016 0.000 0.822 91 A HN 0.265 nan 8.150 nan 0.000 0.444 92 A N -1.330 121.506 122.820 0.027 0.000 1.902 92 A HA -0.209 4.107 4.320 -0.006 0.000 0.217 92 A C 2.218 179.823 177.584 0.035 0.000 1.181 92 A CA 1.801 53.861 52.037 0.038 0.000 0.623 92 A CB -0.540 18.489 19.000 0.049 0.000 0.818 92 A HN 0.555 nan 8.150 nan 0.000 0.443 93 Q N -0.262 119.556 119.800 0.029 0.000 2.084 93 Q HA -0.187 4.149 4.340 -0.006 0.000 0.202 93 Q C 1.681 177.677 176.000 -0.007 0.000 0.978 93 Q CA 1.567 57.382 55.803 0.021 0.000 0.844 93 Q CB -0.176 28.575 28.738 0.021 0.000 0.898 93 Q HN 0.467 nan 8.270 nan 0.000 0.426 94 K N -0.029 120.366 120.400 -0.009 0.000 2.103 94 K HA -0.028 4.288 4.320 -0.006 0.000 0.204 94 K C 2.141 178.721 176.600 -0.034 0.000 1.052 94 K CA 0.976 57.249 56.287 -0.023 0.000 0.945 94 K CB -0.427 32.065 32.500 -0.014 0.000 0.722 94 K HN 0.100 nan 8.250 nan 0.000 0.443 95 S N 0.584 116.271 115.700 -0.022 0.000 2.368 95 S HA -0.111 4.355 4.470 -0.006 0.000 0.224 95 S C 2.001 176.573 174.600 -0.048 0.000 1.029 95 S CA 2.143 60.328 58.200 -0.025 0.000 0.988 95 S CB -0.124 63.074 63.200 -0.004 0.000 0.838 95 S HN 0.556 nan 8.310 nan 0.000 0.462 96 T N -3.196 111.332 114.554 -0.044 0.000 3.031 96 T HA 0.387 4.733 4.350 -0.006 0.000 0.254 96 T C 1.638 176.153 174.700 -0.308 0.000 1.060 96 T CA 1.132 63.180 62.100 -0.088 0.000 1.135 96 T CB -0.242 68.671 68.868 0.075 0.000 0.896 96 T HN 0.964 nan 8.240 nan 0.000 0.472 97 G N 0.472 109.135 108.800 -0.228 0.000 2.159 97 G HA2 -0.208 3.748 3.960 -0.006 0.000 0.256 97 G HA3 -0.208 3.748 3.960 -0.006 0.000 0.256 97 G C -0.094 174.604 174.900 -0.337 0.000 0.977 97 G CA 0.293 45.215 45.100 -0.298 0.000 0.652 97 G HN 0.683 nan 8.290 nan 0.000 0.531 98 Y N -0.979 119.315 120.300 -0.009 0.000 2.587 98 Y HA 0.739 5.285 4.550 -0.006 0.000 0.337 98 Y C 0.881 176.777 175.900 -0.007 0.000 1.065 98 Y CA -1.411 56.683 58.100 -0.010 0.000 1.126 98 Y CB 1.398 39.853 38.460 -0.009 0.000 1.279 98 Y HN 0.050 nan 8.280 nan 0.000 0.489 99 L N 1.685 123.015 121.223 0.178 0.000 2.343 99 L HA 0.404 4.740 4.340 -0.006 0.000 0.275 99 L C -0.590 176.322 176.870 0.070 0.000 1.056 99 L CA -1.177 53.717 54.840 0.089 0.000 0.804 99 L CB 1.355 43.445 42.059 0.052 0.000 1.203 99 L HN 0.352 nan 8.230 nan 0.000 0.440 100 V N 2.189 122.133 119.914 0.051 0.000 2.720 100 V HA 0.117 4.233 4.120 -0.006 0.000 0.307 100 V C 1.207 177.313 176.094 0.021 0.000 1.071 100 V CA 1.469 63.790 62.300 0.036 0.000 1.199 100 V CB 0.215 32.056 31.823 0.031 0.000 0.900 100 V HN 1.146 nan 8.190 nan 0.000 0.494 101 G N 3.585 112.393 108.800 0.013 0.000 2.234 101 G HA2 -0.117 3.839 3.960 -0.006 0.000 0.235 101 G HA3 -0.117 3.839 3.960 -0.006 0.000 0.235 101 G C 0.691 175.580 174.900 -0.018 0.000 0.997 101 G CA 0.000 45.103 45.100 0.005 0.000 0.623 101 G HN 1.679 nan 8.290 nan 0.000 0.514 102 G N -0.199 108.577 108.800 -0.039 0.000 4.530 102 G HA2 0.514 4.470 3.960 -0.006 0.000 0.284 102 G HA3 0.514 4.470 3.960 -0.006 0.000 0.284 102 G C 0.170 174.931 174.900 -0.232 0.000 1.008 102 G CA -0.167 44.867 45.100 -0.111 0.000 0.770 102 G HN 0.539 nan 8.290 nan 0.000 0.424 103 I N 2.217 122.707 120.570 -0.133 0.000 2.436 103 I HA 0.208 4.374 4.170 -0.006 0.000 0.289 103 I C 0.570 176.525 176.117 -0.269 0.000 1.083 103 I CA 0.037 61.241 61.300 -0.159 0.000 1.372 103 I CB 1.400 39.422 38.000 0.037 0.000 1.408 103 I HN 0.052 nan 8.210 nan 0.000 0.516 104 S N 8.145 123.502 115.700 -0.573 0.000 2.585 104 S HA 0.387 4.853 4.470 -0.006 0.000 0.277 104 S C -1.277 173.282 174.600 -0.069 0.000 1.241 104 S CA -1.613 56.394 58.200 -0.322 0.000 1.041 104 S CB 1.176 64.122 63.200 -0.423 0.000 0.987 104 S HN 0.434 nan 8.310 nan 0.000 0.512 105 P HA 0.053 nan 4.420 nan 0.000 0.226 105 P C -0.206 177.100 177.300 0.010 0.000 1.153 105 P CA 0.657 63.756 63.100 -0.001 0.000 0.777 105 P CB 0.035 31.720 31.700 -0.024 0.000 0.794 106 L N -1.369 119.856 121.223 0.005 0.000 2.344 106 L HA 0.592 4.929 4.340 -0.006 0.000 0.272 106 L C 1.480 178.414 176.870 0.107 0.000 1.035 106 L CA -0.114 54.732 54.840 0.010 0.000 0.807 106 L CB 0.558 42.582 42.059 -0.058 0.000 1.237 106 L HN 0.028 nan 8.230 nan 0.000 0.442 107 G N 0.787 109.626 108.800 0.066 0.000 2.168 107 G HA2 -0.282 3.674 3.960 -0.006 0.000 0.257 107 G HA3 -0.282 3.674 3.960 -0.006 0.000 0.257 107 G C 0.282 175.205 174.900 0.039 0.000 0.997 107 G CA -0.035 45.105 45.100 0.067 0.000 0.708 107 G HN 0.656 nan 8.290 nan 0.000 0.520 108 Q N -0.199 119.640 119.800 0.066 0.000 2.349 108 Q HA 0.195 4.531 4.340 -0.006 0.000 0.287 108 Q C 1.556 177.493 176.000 -0.106 0.000 1.044 108 Q CA 0.140 55.911 55.803 -0.054 0.000 0.918 108 Q CB 0.605 29.359 28.738 0.026 0.000 1.242 108 Q HN 0.172 nan 8.270 nan 0.000 0.405 109 K N 1.782 122.080 120.400 -0.170 0.000 2.020 109 K HA -0.117 4.199 4.320 -0.006 0.000 0.212 109 K C 0.269 176.825 176.600 -0.074 0.000 1.050 109 K CA 1.486 57.698 56.287 -0.124 0.000 0.929 109 K CB 0.009 32.430 32.500 -0.131 0.000 0.714 109 K HN 0.423 nan 8.250 nan 0.000 0.443 110 K N 1.931 122.294 120.400 -0.061 0.000 2.234 110 K HA 0.100 4.417 4.320 -0.006 0.000 0.277 110 K C -0.126 176.454 176.600 -0.033 0.000 1.038 110 K CA -0.364 55.899 56.287 -0.040 0.000 0.888 110 K CB 1.312 33.794 32.500 -0.031 0.000 1.091 110 K HN 0.043 nan 8.250 nan 0.000 0.467 111 R N 2.995 123.475 120.500 -0.032 0.000 2.442 111 R HA 0.165 4.501 4.340 -0.006 0.000 0.291 111 R C -0.361 175.919 176.300 -0.034 0.000 1.069 111 R CA -0.260 55.821 56.100 -0.032 0.000 1.022 111 R CB 0.420 30.700 30.300 -0.033 0.000 0.976 111 R HN 0.376 nan 8.270 nan 0.000 0.443 112 V N 0.767 120.656 119.914 -0.041 0.000 3.102 112 V HA 0.483 4.600 4.120 -0.006 0.000 0.312 112 V C -0.713 175.334 176.094 -0.078 0.000 1.135 112 V CA -1.388 60.883 62.300 -0.048 0.000 1.022 112 V CB 1.713 33.514 31.823 -0.037 0.000 1.056 112 V HN 0.907 nan 8.190 nan 0.000 0.436 113 K N 0.867 121.213 120.400 -0.089 0.000 2.485 113 K HA 0.407 4.723 4.320 -0.006 0.000 0.277 113 K C -0.324 176.147 176.600 -0.215 0.000 0.990 113 K CA 0.278 56.487 56.287 -0.131 0.000 0.994 113 K CB 0.266 32.699 32.500 -0.112 0.000 0.906 113 K HN 0.788 nan 8.250 nan 0.000 0.488 114 T N 1.888 116.298 114.554 -0.240 0.000 2.893 114 T HA 0.433 4.780 4.350 -0.006 0.000 0.291 114 T C -1.114 173.365 174.700 -0.367 0.000 1.028 114 T CA -0.844 61.065 62.100 -0.318 0.000 0.995 114 T CB 1.790 70.527 68.868 -0.217 0.000 1.051 114 T HN 0.429 nan 8.240 nan 0.000 0.470 115 V N 3.416 123.051 119.914 -0.465 0.000 2.623 115 V HA 0.530 4.646 4.120 -0.006 0.000 0.304 115 V C -0.685 175.316 176.094 -0.155 0.000 1.054 115 V CA -0.787 61.319 62.300 -0.323 0.000 0.882 115 V CB 1.686 33.359 31.823 -0.250 0.000 1.002 115 V HN 0.782 nan 8.190 nan 0.000 0.424 116 I N 3.846 124.314 120.570 -0.171 0.000 2.412 116 I HA 0.370 4.536 4.170 -0.006 0.000 0.296 116 I C 0.571 176.806 176.117 0.196 0.000 0.987 116 I CA -0.322 60.962 61.300 -0.027 0.000 1.180 116 I CB 1.417 39.283 38.000 -0.223 0.000 1.340 116 I HN 0.637 nan 8.210 nan 0.000 0.455 117 N N 3.156 122.063 118.700 0.344 0.000 2.492 117 N HA -0.010 4.726 4.740 -0.006 0.000 0.260 117 N C 0.836 176.595 175.510 0.415 0.000 1.215 117 N CA 0.127 53.391 53.050 0.356 0.000 0.923 117 N CB 1.001 39.689 38.487 0.335 0.000 1.092 117 N HN 0.610 nan 8.380 nan 0.000 0.448 118 S N 1.484 117.377 115.700 0.321 0.000 2.387 118 S HA -0.192 4.274 4.470 -0.006 0.000 0.230 118 S C 1.850 176.562 174.600 0.187 0.000 1.035 118 S CA 2.104 60.460 58.200 0.259 0.000 1.014 118 S CB -0.394 62.901 63.200 0.157 0.000 0.836 118 S HN 0.895 nan 8.310 nan 0.000 0.466 119 T N 0.320 115.012 114.554 0.230 0.000 2.977 119 T HA 0.093 4.439 4.350 -0.006 0.000 0.271 119 T C 1.734 176.636 174.700 0.338 0.000 1.105 119 T CA 0.949 63.174 62.100 0.208 0.000 1.116 119 T CB -0.433 68.573 68.868 0.230 0.000 0.878 119 T HN 0.343 nan 8.240 nan 0.000 0.509 120 A N 1.683 124.781 122.820 0.463 0.000 1.986 120 A HA 0.048 4.364 4.320 -0.006 0.000 0.220 120 A C 2.106 179.788 177.584 0.163 0.000 1.171 120 A CA 1.145 53.415 52.037 0.388 0.000 0.640 120 A CB -0.812 18.264 19.000 0.127 0.000 0.811 120 A HN 0.469 nan 8.150 nan 0.000 0.451 121 L N 0.635 121.819 121.223 -0.065 0.000 2.633 121 L HA -0.091 4.245 4.340 -0.006 0.000 0.235 121 L C 2.150 178.908 176.870 -0.187 0.000 1.163 121 L CA 1.755 56.458 54.840 -0.229 0.000 0.859 121 L CB -0.934 40.895 42.059 -0.384 0.000 0.973 121 L HN 0.773 nan 8.230 nan 0.000 0.451 122 E N -1.886 118.157 120.200 -0.262 0.000 2.476 122 E HA -0.034 4.312 4.350 -0.006 0.000 0.191 122 E C -0.204 176.015 176.600 -0.634 0.000 1.064 122 E CA -0.030 56.081 56.400 -0.481 0.000 0.866 122 E CB 0.043 29.390 29.700 -0.588 0.000 0.952 122 E HN 0.266 nan 8.360 nan 0.000 0.492 123 F N 0.956 120.916 119.950 0.017 0.000 2.532 123 F HA 0.294 4.816 4.527 -0.008 0.000 0.321 123 F C 1.279 177.083 175.800 0.006 0.000 1.089 123 F CA -1.183 56.839 58.000 0.036 0.000 0.926 123 F CB 1.909 40.960 39.000 0.085 0.000 1.168 123 F HN -0.247 nan 8.300 nan 0.000 0.459 124 E N 0.377 120.699 120.200 0.205 0.000 2.150 124 E HA -0.050 4.297 4.350 -0.006 0.000 0.193 124 E C 0.603 177.258 176.600 0.093 0.000 0.985 124 E CA 1.177 57.641 56.400 0.107 0.000 0.814 124 E CB -0.067 29.684 29.700 0.084 0.000 0.752 124 E HN 0.694 nan 8.360 nan 0.000 0.466 125 T N -1.551 113.076 114.554 0.121 0.000 2.868 125 T HA 0.654 5.000 4.350 -0.006 0.000 0.306 125 T C -0.042 174.674 174.700 0.027 0.000 1.224 125 T CA -1.058 61.061 62.100 0.032 0.000 1.012 125 T CB 1.747 70.588 68.868 -0.044 0.000 1.221 125 T HN 0.094 nan 8.240 nan 0.000 0.499 126 I N -1.483 119.047 120.570 -0.066 0.000 3.108 126 I HA 0.828 4.995 4.170 -0.006 0.000 0.312 126 I C -1.738 174.325 176.117 -0.091 0.000 1.095 126 I CA -1.837 59.436 61.300 -0.045 0.000 1.000 126 I CB 1.941 39.792 38.000 -0.249 0.000 1.229 126 I HN 0.609 nan 8.210 nan 0.000 0.454 127 Y N 2.395 122.701 120.300 0.010 0.000 2.341 127 Y HA 0.681 5.228 4.550 -0.005 0.000 0.338 127 Y C 0.002 175.948 175.900 0.077 0.000 0.965 127 Y CA -0.835 57.287 58.100 0.036 0.000 1.108 127 Y CB 2.016 40.471 38.460 -0.009 0.000 1.180 127 Y HN 0.522 nan 8.280 nan 0.000 0.458 128 V N -0.669 119.344 119.914 0.165 0.000 3.001 128 V HA 0.661 4.778 4.120 -0.006 0.000 0.314 128 V C 0.119 176.268 176.094 0.092 0.000 1.099 128 V CA -1.221 61.153 62.300 0.122 0.000 0.989 128 V CB 1.734 33.583 31.823 0.043 0.000 1.040 128 V HN 0.689 nan 8.190 nan 0.000 0.434 129 S N 1.271 116.999 115.700 0.047 0.000 2.558 129 S HA 0.286 4.752 4.470 -0.006 0.000 0.291 129 S C 1.305 175.865 174.600 -0.067 0.000 1.306 129 S CA 0.463 58.659 58.200 -0.006 0.000 1.056 129 S CB 0.507 63.655 63.200 -0.086 0.000 0.836 129 S HN 1.685 nan 8.310 nan 0.000 0.504 130 G N 1.877 110.645 108.800 -0.052 0.000 3.141 130 G HA2 0.429 4.385 3.960 -0.006 0.000 0.218 130 G HA3 0.429 4.385 3.960 -0.006 0.000 0.218 130 G C 0.984 175.778 174.900 -0.176 0.000 1.170 130 G CA 0.200 45.250 45.100 -0.083 0.000 0.769 130 G HN 1.680 nan 8.290 nan 0.000 0.546 131 G N -0.104 108.499 108.800 -0.329 0.000 2.179 131 G HA2 -0.169 3.788 3.960 -0.006 0.000 0.220 131 G HA3 -0.169 3.788 3.960 -0.006 0.000 0.220 131 G C 0.153 174.919 174.900 -0.224 0.000 0.990 131 G CA 0.341 45.095 45.100 -0.575 0.000 0.646 131 G HN 1.097 nan 8.290 nan 0.000 0.517 132 K N -0.667 119.641 120.400 -0.153 0.000 2.556 132 K HA 0.667 4.983 4.320 -0.006 0.000 0.274 132 K C -0.279 176.214 176.600 -0.178 0.000 0.966 132 K CA -1.250 54.960 56.287 -0.127 0.000 0.865 132 K CB 1.399 33.839 32.500 -0.099 0.000 1.444 132 K HN 0.117 nan 8.250 nan 0.000 0.433 133 R N 0.217 120.570 120.500 -0.245 0.000 2.538 133 R HA 0.145 4.482 4.340 -0.006 0.000 0.282 133 R C 0.784 176.786 176.300 -0.497 0.000 1.009 133 R CA 1.883 57.794 56.100 -0.315 0.000 1.063 133 R CB 0.191 30.234 30.300 -0.428 0.000 0.945 133 R HN 1.056 nan 8.270 nan 0.000 0.414 134 G N 2.074 110.460 108.800 -0.690 0.000 2.194 134 G HA2 -0.242 3.714 3.960 -0.006 0.000 0.236 134 G HA3 -0.242 3.714 3.960 -0.006 0.000 0.236 134 G C -0.080 174.387 174.900 -0.722 0.000 0.987 134 G CA -0.502 43.906 45.100 -1.153 0.000 0.635 134 G HN 0.434 nan 8.290 nan 0.000 0.520 135 L N 1.054 122.106 121.223 -0.285 0.000 2.362 135 L HA 0.780 5.116 4.340 -0.006 0.000 0.275 135 L C -0.159 176.803 176.870 0.153 0.000 0.998 135 L CA -0.788 54.040 54.840 -0.020 0.000 0.820 135 L CB 2.239 44.284 42.059 -0.023 0.000 1.270 135 L HN 0.143 nan 8.230 nan 0.000 0.415 136 S N 2.066 117.932 115.700 0.277 0.000 2.557 136 S HA 0.652 5.118 4.470 -0.006 0.000 0.291 136 S C -0.882 173.904 174.600 0.310 0.000 1.116 136 S CA -0.464 57.926 58.200 0.317 0.000 0.992 136 S CB 1.768 65.222 63.200 0.423 0.000 1.028 136 S HN 0.263 nan 8.310 nan 0.000 0.484 137 V N 4.847 124.882 119.914 0.202 0.000 2.394 137 V HA 0.445 4.562 4.120 -0.006 0.000 0.282 137 V C 0.264 176.400 176.094 0.071 0.000 1.031 137 V CA -0.562 61.837 62.300 0.166 0.000 0.881 137 V CB 1.324 33.163 31.823 0.027 0.000 0.982 137 V HN 0.891 nan 8.190 nan 0.000 0.451 138 E N 5.465 125.690 120.200 0.041 0.000 2.156 138 E HA 0.666 5.013 4.350 -0.006 0.000 0.279 138 E C -1.238 175.314 176.600 -0.081 0.000 0.965 138 E CA -0.437 55.788 56.400 -0.291 0.000 0.789 138 E CB 1.545 31.010 29.700 -0.391 0.000 1.098 138 E HN 0.700 nan 8.360 nan 0.000 0.397 139 I N 2.896 123.400 120.570 -0.110 0.000 2.775 139 I HA 0.458 4.624 4.170 -0.006 0.000 0.295 139 I C -1.048 175.050 176.117 -0.030 0.000 1.287 139 I CA -0.713 60.578 61.300 -0.015 0.000 1.029 139 I CB 1.750 39.751 38.000 0.002 0.000 1.282 139 I HN 0.714 nan 8.210 nan 0.000 0.426 140 A N 8.769 131.592 122.820 0.005 0.000 2.540 140 A HA 0.346 4.662 4.320 -0.006 0.000 0.239 140 A C -1.879 175.722 177.584 0.029 0.000 1.061 140 A CA -0.771 51.276 52.037 0.017 0.000 0.758 140 A CB -0.317 18.698 19.000 0.026 0.000 0.991 140 A HN 0.648 nan 8.150 nan 0.000 0.502 141 P HA -0.186 nan 4.420 nan 0.000 0.216 141 P C 1.045 178.494 177.300 0.248 0.000 1.153 141 P CA 1.194 64.361 63.100 0.111 0.000 0.848 141 P CB 0.118 31.874 31.700 0.094 0.000 0.787 142 Q N -0.170 119.733 119.800 0.172 0.000 2.224 142 Q HA -0.130 4.207 4.340 -0.006 0.000 0.203 142 Q C 1.688 177.766 176.000 0.129 0.000 0.970 142 Q CA 1.226 57.154 55.803 0.209 0.000 0.865 142 Q CB -0.631 28.162 28.738 0.091 0.000 0.922 142 Q HN 0.349 nan 8.270 nan 0.000 0.445 143 D N 0.616 121.062 120.400 0.076 0.000 2.123 143 D HA -0.117 4.519 4.640 -0.006 0.000 0.200 143 D C 1.984 178.297 176.300 0.022 0.000 0.976 143 D CA 0.357 54.383 54.000 0.044 0.000 0.831 143 D CB -0.266 40.557 40.800 0.039 0.000 0.974 143 D HN 0.086 nan 8.370 nan 0.000 0.469 144 L N 1.214 122.445 121.223 0.014 0.000 2.021 144 L HA -0.218 4.118 4.340 -0.006 0.000 0.215 144 L C 2.111 178.948 176.870 -0.055 0.000 1.074 144 L CA 2.117 56.938 54.840 -0.030 0.000 0.760 144 L CB -0.827 41.203 42.059 -0.049 0.000 0.889 144 L HN 0.011 nan 8.230 nan 0.000 0.433 145 A N -1.129 121.667 122.820 -0.040 0.000 1.930 145 A HA -0.244 4.073 4.320 -0.006 0.000 0.217 145 A C 2.430 179.974 177.584 -0.066 0.000 1.175 145 A CA 1.825 53.779 52.037 -0.138 0.000 0.627 145 A CB -0.571 18.325 19.000 -0.174 0.000 0.815 145 A HN 0.509 nan 8.150 nan 0.000 0.443 146 K N -0.244 120.153 120.400 -0.005 0.000 2.026 146 K HA -0.094 4.223 4.320 -0.006 0.000 0.208 146 K C 1.757 178.342 176.600 -0.023 0.000 1.048 146 K CA 1.591 57.875 56.287 -0.004 0.000 0.929 146 K CB -0.279 32.230 32.500 0.016 0.000 0.713 146 K HN 0.210 nan 8.250 nan 0.000 0.439 147 V N 1.392 121.289 119.914 -0.029 0.000 2.332 147 V HA -0.236 3.880 4.120 -0.006 0.000 0.248 147 V C 2.026 178.091 176.094 -0.049 0.000 1.055 147 V CA 1.643 63.920 62.300 -0.037 0.000 1.038 147 V CB -0.333 31.463 31.823 -0.045 0.000 0.651 147 V HN 0.345 nan 8.190 nan 0.000 0.450 148 L N -0.181 121.001 121.223 -0.068 0.000 2.607 148 L HA 0.370 4.706 4.340 -0.006 0.000 0.228 148 L C 1.617 178.434 176.870 -0.089 0.000 1.123 148 L CA 0.670 55.462 54.840 -0.081 0.000 0.890 148 L CB -0.222 41.776 42.059 -0.103 0.000 1.103 148 L HN 0.532 nan 8.230 nan 0.000 0.468 149 G N 1.167 109.919 108.800 -0.080 0.000 2.221 149 G HA2 -0.268 3.688 3.960 -0.006 0.000 0.265 149 G HA3 -0.268 3.688 3.960 -0.006 0.000 0.265 149 G C 0.336 175.169 174.900 -0.113 0.000 1.041 149 G CA 0.259 45.313 45.100 -0.076 0.000 0.807 149 G HN 0.492 nan 8.290 nan 0.000 0.502 150 A N -0.691 122.029 122.820 -0.168 0.000 2.286 150 A HA 0.733 5.049 4.320 -0.006 0.000 0.286 150 A C 0.439 177.847 177.584 -0.292 0.000 1.097 150 A CA -0.215 51.671 52.037 -0.252 0.000 0.821 150 A CB 0.665 19.454 19.000 -0.352 0.000 1.076 150 A HN 0.476 nan 8.150 nan 0.000 0.490 151 E N -0.162 119.868 120.200 -0.282 0.000 2.222 151 E HA 0.456 4.802 4.350 -0.006 0.000 0.272 151 E C -1.578 174.809 176.600 -0.355 0.000 0.982 151 E CA -0.223 56.047 56.400 -0.217 0.000 0.842 151 E CB 1.336 30.987 29.700 -0.082 0.000 1.144 151 E HN 0.514 nan 8.360 nan 0.000 0.397 152 F N 0.979 120.939 119.950 0.016 0.000 2.405 152 F HA 0.320 4.843 4.527 -0.007 0.000 0.355 152 F C 0.319 176.151 175.800 0.054 0.000 1.121 152 F CA -0.132 57.891 58.000 0.038 0.000 1.112 152 F CB 1.557 40.575 39.000 0.031 0.000 1.126 152 F HN 0.156 nan 8.300 nan 0.000 0.481 153 T N 1.532 116.220 114.554 0.222 0.000 2.894 153 T HA 0.123 4.470 4.350 -0.006 0.000 0.309 153 T C -1.460 173.344 174.700 0.173 0.000 1.208 153 T CA -0.912 61.290 62.100 0.170 0.000 1.016 153 T CB 1.835 70.785 68.868 0.137 0.000 1.192 153 T HN 0.377 nan 8.240 nan 0.000 0.491 154 D N 2.144 122.624 120.400 0.133 0.000 2.363 154 D HA 0.142 4.778 4.640 -0.006 0.000 0.263 154 D C 0.887 177.251 176.300 0.107 0.000 1.258 154 D CA -0.278 53.790 54.000 0.115 0.000 0.907 154 D CB 0.132 40.980 40.800 0.080 0.000 1.107 154 D HN 0.597 nan 8.370 nan 0.000 0.495 155 I N 1.583 122.224 120.570 0.117 0.000 3.947 155 I HA 0.228 4.394 4.170 -0.006 0.000 0.327 155 I C -0.357 175.774 176.117 0.024 0.000 1.519 155 I CA -0.634 60.711 61.300 0.075 0.000 1.122 155 I CB 0.304 38.389 38.000 0.142 0.000 1.146 155 I HN 0.121 nan 8.210 nan 0.000 0.442 156 V N -2.836 117.099 119.914 0.035 0.000 3.046 156 V HA 0.610 4.727 4.120 -0.006 0.000 0.316 156 V C -0.088 176.008 176.094 0.004 0.000 1.104 156 V CA -0.570 61.737 62.300 0.012 0.000 1.006 156 V CB 1.874 33.711 31.823 0.023 0.000 1.058 156 V HN 0.023 nan 8.190 nan 0.000 0.440 157 D N 0.453 120.848 120.400 -0.008 0.000 2.045 157 D HA 0.130 4.766 4.640 -0.006 0.000 0.280 157 D C 0.561 176.860 176.300 -0.001 0.000 1.117 157 D CA 0.278 54.273 54.000 -0.007 0.000 1.001 157 D CB -0.110 40.681 40.800 -0.014 0.000 1.159 157 D HN 0.910 nan 8.370 nan 0.000 0.477 158 E N 0.000 120.198 120.200 -0.003 0.000 2.725 158 E HA 0.000 4.346 4.350 -0.006 0.000 0.291 158 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 158 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 158 E HN 0.000 nan 8.360 nan 0.000 0.440