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 2v3j_1_A DATA FIRST_RESID 23 DATA SEQUENCE LVPQAPPVLT SKDKITKRXI VVLAXASLET HKIXXXXXXX XXYVLLNCDD DATA SEQUENCE HQGLLKKXGR DISEARPDIT HQCLLTLLDS PINKAGKLQV YIQTSRGILI DATA SEQUENCE EVNPTVRIPR TFKRFSGLXV QLLHKLSIRS XXXEEKLLKV IKNPITDHLP DATA SEQUENCE TKCRKVTLSF DAPVIRVQDY IEKLDDDESI CVFVGAXARG KDNFADEYVD DATA SEQUENCE EKVGLSNYPL SASVACSKFC HGAEDAWNI 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 23 L HA 0.000 nan 4.340 nan 0.000 0.249 23 L C 0.000 176.873 176.870 0.006 0.000 1.165 23 L CA 0.000 54.843 54.840 0.006 0.000 0.813 23 L CB 0.000 42.062 42.059 0.005 0.000 0.961 24 V N -3.227 116.692 119.914 0.007 0.000 2.881 24 V HA 0.853 4.974 4.120 0.002 0.000 0.316 24 V C -2.119 173.978 176.094 0.005 0.000 1.070 24 V CA -2.209 60.095 62.300 0.007 0.000 0.976 24 V CB 0.947 32.777 31.823 0.012 0.000 1.038 24 V HN 0.104 nan 8.190 nan 0.000 0.446 25 P HA 0.154 nan 4.420 nan 0.000 0.260 25 P C 0.231 177.532 177.300 0.003 0.000 1.185 25 P CA 0.188 63.288 63.100 0.000 0.000 0.763 25 P CB 0.386 32.084 31.700 -0.003 0.000 0.776 26 Q N 2.079 121.880 119.800 0.003 0.000 2.389 26 Q HA 0.108 4.449 4.340 0.002 0.000 0.204 26 Q C 0.580 176.582 176.000 0.003 0.000 0.944 26 Q CA 0.656 56.461 55.803 0.004 0.000 0.908 26 Q CB 0.331 29.071 28.738 0.003 0.000 1.002 26 Q HN 0.506 nan 8.270 nan 0.000 0.493 27 A N 2.493 125.314 122.820 0.001 0.000 3.159 27 A HA 0.404 4.725 4.320 0.002 0.000 0.330 27 A C -2.276 175.307 177.584 -0.002 0.000 1.032 27 A CA -1.136 50.901 52.037 0.000 0.000 0.841 27 A CB 0.208 19.208 19.000 -0.001 0.000 1.093 27 A HN -0.049 nan 8.150 nan 0.000 0.478 28 P HA 0.361 nan 4.420 nan 0.000 0.269 28 P C -2.716 174.581 177.300 -0.005 0.000 1.215 28 P CA -0.788 62.309 63.100 -0.004 0.000 0.780 28 P CB -0.204 31.495 31.700 -0.000 0.000 0.898 29 P HA 0.018 nan 4.420 nan 0.000 0.262 29 P C -0.462 176.834 177.300 -0.008 0.000 1.182 29 P CA 0.104 63.198 63.100 -0.009 0.000 0.761 29 P CB 0.146 31.839 31.700 -0.012 0.000 0.795 30 V N 5.350 125.260 119.914 -0.008 0.000 2.405 30 V HA 0.068 4.189 4.120 0.002 0.000 0.264 30 V C 0.654 176.741 176.094 -0.011 0.000 1.048 30 V CA -0.136 62.158 62.300 -0.010 0.000 0.966 30 V CB -0.150 31.666 31.823 -0.012 0.000 1.015 30 V HN 0.374 nan 8.190 nan 0.000 0.477 31 L N 6.145 127.361 121.223 -0.012 0.000 2.331 31 L HA 0.536 4.877 4.340 0.002 0.000 0.278 31 L C 0.697 177.556 176.870 -0.018 0.000 1.106 31 L CA 0.123 54.958 54.840 -0.008 0.000 0.824 31 L CB 1.300 43.359 42.059 0.001 0.000 1.142 31 L HN 0.838 nan 8.230 nan 0.000 0.443 32 T N -2.377 112.177 114.554 -0.001 0.000 2.831 32 T HA 0.226 4.578 4.350 0.002 0.000 0.287 32 T C 0.953 175.688 174.700 0.059 0.000 1.070 32 T CA -0.088 62.013 62.100 0.001 0.000 1.010 32 T CB 1.529 70.399 68.868 0.004 0.000 1.264 32 T HN 0.531 nan 8.240 nan 0.000 0.532 33 S N 0.125 115.891 115.700 0.110 0.000 2.469 33 S HA -0.081 4.390 4.470 0.002 0.000 0.238 33 S C 1.537 176.216 174.600 0.132 0.000 0.998 33 S CA 0.286 58.602 58.200 0.194 0.000 0.957 33 S CB -0.574 62.805 63.200 0.298 0.000 0.764 33 S HN 0.659 nan 8.310 nan 0.000 0.514 34 K N 1.326 121.778 120.400 0.088 0.000 2.288 34 K HA 0.068 4.389 4.320 0.002 0.000 0.201 34 K C 0.271 176.898 176.600 0.045 0.000 1.048 34 K CA 0.525 56.849 56.287 0.062 0.000 0.956 34 K CB -0.439 32.087 32.500 0.044 0.000 0.746 34 K HN 0.430 nan 8.250 nan 0.000 0.461 35 D N 1.729 122.156 120.400 0.045 0.000 2.365 35 D HA 0.043 4.684 4.640 0.002 0.000 0.237 35 D C 0.376 176.700 176.300 0.040 0.000 1.190 35 D CA -0.022 53.997 54.000 0.032 0.000 0.867 35 D CB 0.833 41.646 40.800 0.022 0.000 1.050 35 D HN -0.220 nan 8.370 nan 0.000 0.491 36 K N 3.806 124.224 120.400 0.031 0.000 2.404 36 K HA 0.116 4.437 4.320 0.002 0.000 0.194 36 K C 0.986 177.600 176.600 0.023 0.000 1.023 36 K CA -0.034 56.272 56.287 0.031 0.000 1.094 36 K CB 1.049 33.563 32.500 0.023 0.000 0.841 36 K HN 0.491 nan 8.250 nan 0.000 0.523 37 I N 0.463 121.042 120.570 0.015 0.000 3.366 37 I HA -0.007 4.165 4.170 0.002 0.000 0.267 37 I C 0.509 176.623 176.117 -0.005 0.000 1.149 37 I CA 0.435 61.737 61.300 0.005 0.000 1.436 37 I CB -1.008 36.991 38.000 -0.002 0.000 1.379 37 I HN -0.161 nan 8.210 nan 0.000 0.460 38 T N 4.461 119.008 114.554 -0.012 0.000 2.866 38 T HA -0.078 4.273 4.350 0.002 0.000 0.293 38 T C 0.531 175.207 174.700 -0.040 0.000 1.005 38 T CA 0.239 62.318 62.100 -0.035 0.000 1.162 38 T CB 0.035 68.882 68.868 -0.035 0.000 0.968 38 T HN 0.140 nan 8.240 nan 0.000 0.530 39 K N 4.465 124.814 120.400 -0.086 0.000 2.412 39 K HA 0.148 4.469 4.320 0.002 0.000 0.284 39 K C 0.598 177.107 176.600 -0.152 0.000 1.046 39 K CA -0.203 56.020 56.287 -0.107 0.000 0.999 39 K CB 0.353 32.740 32.500 -0.187 0.000 0.941 39 K HN 0.752 nan 8.250 nan 0.000 0.474 43 V N 5.696 125.564 119.914 -0.076 0.000 2.448 43 V HA 0.601 4.722 4.120 0.002 0.000 0.295 43 V C -0.477 175.543 176.094 -0.123 0.000 1.025 43 V CA -0.820 61.391 62.300 -0.147 0.000 0.859 43 V CB 2.011 33.769 31.823 -0.110 0.000 0.988 43 V HN 0.426 nan 8.190 nan 0.000 0.431 44 V N 6.392 126.155 119.914 -0.251 0.000 2.347 44 V HA 0.384 4.505 4.120 0.002 0.000 0.280 44 V C -0.008 176.044 176.094 -0.070 0.000 1.021 44 V CA -0.470 61.718 62.300 -0.187 0.000 0.847 44 V CB 1.477 33.002 31.823 -0.497 0.000 0.990 44 V HN 0.656 nan 8.190 nan 0.000 0.444 45 L N 5.473 126.688 121.223 -0.015 0.000 2.385 45 L HA 0.545 4.886 4.340 0.002 0.000 0.285 45 L C 0.827 177.689 176.870 -0.014 0.000 1.125 45 L CA 0.201 55.030 54.840 -0.018 0.000 0.890 45 L CB 0.343 42.404 42.059 0.004 0.000 1.251 45 L HN 0.763 nan 8.230 nan 0.000 0.445 49 S N 2.360 118.110 115.700 0.084 0.000 3.483 49 S HA 0.527 4.998 4.470 0.002 0.000 0.274 49 S C -0.513 174.163 174.600 0.128 0.000 1.289 49 S CA -0.213 58.045 58.200 0.097 0.000 0.938 49 S CB -1.266 61.990 63.200 0.095 0.000 1.453 49 S HN 0.528 nan 8.310 nan 0.000 0.494 50 L N 4.033 125.319 121.223 0.105 0.000 2.384 50 L HA 0.558 4.900 4.340 0.002 0.000 0.261 50 L C -0.125 176.790 176.870 0.075 0.000 1.024 50 L CA -0.265 54.632 54.840 0.095 0.000 0.899 50 L CB 1.124 43.225 42.059 0.070 0.000 1.243 50 L HN 0.496 nan 8.230 nan 0.000 0.449 51 E N 2.065 122.319 120.200 0.091 0.000 2.246 51 E HA 0.399 4.750 4.350 0.002 0.000 0.266 51 E C -0.600 176.069 176.600 0.115 0.000 0.880 51 E CA -0.542 55.914 56.400 0.093 0.000 0.762 51 E CB 2.111 31.867 29.700 0.093 0.000 1.180 51 E HN 0.484 nan 8.360 nan 0.000 0.416 52 T N 1.156 115.790 114.554 0.135 0.000 2.909 52 T HA 0.408 4.760 4.350 0.002 0.000 0.289 52 T C -0.439 174.417 174.700 0.261 0.000 1.005 52 T CA -0.457 61.760 62.100 0.194 0.000 1.084 52 T CB 1.206 70.234 68.868 0.265 0.000 0.975 52 T HN 0.572 nan 8.240 nan 0.000 0.509 53 H N -0.205 118.951 119.070 0.144 0.000 2.974 53 H HA 0.432 4.992 4.556 0.005 0.000 0.366 53 H C -0.979 174.336 175.328 -0.021 0.000 1.155 53 H CA -0.722 55.366 56.048 0.066 0.000 1.186 53 H CB 1.778 31.503 29.762 -0.062 0.000 1.799 53 H HN 0.739 nan 8.280 nan 0.000 0.541 54 K N 5.457 125.569 120.400 -0.479 0.000 2.206 54 K HA 0.436 4.757 4.320 0.002 0.000 0.268 54 K C -1.117 175.327 176.600 -0.260 0.000 1.111 54 K CA 0.075 55.996 56.287 -0.610 0.000 0.955 54 K CB -0.387 31.563 32.500 -0.915 0.000 1.406 54 K HN 0.509 nan 8.250 nan 0.000 0.427 66 V N 0.017 119.998 119.914 0.112 0.000 3.102 66 V HA 0.702 4.824 4.120 0.002 0.000 0.312 66 V C -1.001 175.151 176.094 0.096 0.000 1.135 66 V CA -1.391 60.959 62.300 0.083 0.000 1.022 66 V CB 2.233 34.140 31.823 0.141 0.000 1.056 66 V HN 0.677 nan 8.190 nan 0.000 0.436 67 L N 2.458 123.733 121.223 0.087 0.000 2.319 67 L HA 0.386 4.727 4.340 0.002 0.000 0.280 67 L C -0.016 177.013 176.870 0.265 0.000 1.099 67 L CA -0.352 54.567 54.840 0.132 0.000 0.828 67 L CB 1.006 43.115 42.059 0.083 0.000 1.150 67 L HN 0.559 nan 8.230 nan 0.000 0.442 68 L N 4.580 125.922 121.223 0.198 0.000 2.513 68 L HA 0.011 4.353 4.340 0.002 0.000 0.272 68 L C 0.020 177.098 176.870 0.347 0.000 1.187 68 L CA 0.302 55.291 54.840 0.249 0.000 0.895 68 L CB 0.007 42.127 42.059 0.101 0.000 1.147 68 L HN 0.757 nan 8.230 nan 0.000 0.483 69 N N 0.519 119.490 118.700 0.451 0.000 2.396 69 N HA 0.230 4.971 4.740 0.002 0.000 0.275 69 N C 0.364 175.909 175.510 0.057 0.000 1.218 69 N CA -0.923 52.241 53.050 0.189 0.000 0.812 69 N CB 1.101 39.668 38.487 0.134 0.000 1.592 69 N HN 0.525 nan 8.380 nan 0.000 0.480 70 C N -1.291 118.011 119.300 0.003 0.000 2.437 70 C HA 0.089 4.551 4.460 0.002 0.000 0.283 70 C C 1.069 176.019 174.990 -0.067 0.000 1.424 70 C CA 0.530 59.535 59.018 -0.021 0.000 1.782 70 C CB -0.897 26.830 27.740 -0.022 0.000 1.833 70 C HN 0.689 nan 8.230 nan 0.000 0.532 71 D N 1.108 121.435 120.400 -0.122 0.000 2.216 71 D HA -0.025 4.617 4.640 0.002 0.000 0.208 71 D C 1.460 177.658 176.300 -0.169 0.000 0.960 71 D CA 1.259 55.176 54.000 -0.138 0.000 0.861 71 D CB -0.289 40.412 40.800 -0.166 0.000 0.985 71 D HN 0.571 nan 8.370 nan 0.000 0.493 72 D N -0.441 119.780 120.400 -0.298 0.000 2.355 72 D HA -0.008 4.633 4.640 0.002 0.000 0.206 72 D C 0.719 176.742 176.300 -0.461 0.000 1.010 72 D CA 0.642 54.367 54.000 -0.460 0.000 0.875 72 D CB 0.258 40.627 40.800 -0.719 0.000 0.966 72 D HN 0.346 nan 8.370 nan 0.000 0.512 73 H N 0.467 119.539 119.070 0.004 0.000 2.549 73 H HA 0.279 4.837 4.556 0.003 0.000 0.253 73 H C 1.180 176.494 175.328 -0.023 0.000 1.170 73 H CA -0.146 55.895 56.048 -0.012 0.000 0.943 73 H CB 0.408 30.159 29.762 -0.018 0.000 1.849 73 H HN 0.137 nan 8.280 nan 0.000 0.603 74 Q N 0.533 120.358 119.800 0.041 0.000 2.061 74 Q HA -0.109 4.232 4.340 0.002 0.000 0.204 74 Q C 2.254 178.267 176.000 0.022 0.000 0.984 74 Q CA 1.684 57.500 55.803 0.021 0.000 0.846 74 Q CB 0.044 28.780 28.738 -0.002 0.000 0.902 74 Q HN 0.521 nan 8.270 nan 0.000 0.421 75 G N 0.925 109.739 108.800 0.024 0.000 2.404 75 G HA2 -0.243 3.718 3.960 0.002 0.000 0.215 75 G HA3 -0.243 3.718 3.960 0.002 0.000 0.215 75 G C 1.382 176.286 174.900 0.007 0.000 1.174 75 G CA 0.650 45.759 45.100 0.015 0.000 0.780 75 G HN 0.255 nan 8.290 nan 0.000 0.537 76 L N 0.560 121.787 121.223 0.007 0.000 2.017 76 L HA 0.085 4.426 4.340 0.002 0.000 0.208 76 L C 2.685 179.520 176.870 -0.058 0.000 1.073 76 L CA 1.475 56.287 54.840 -0.047 0.000 0.745 76 L CB -0.583 41.411 42.059 -0.109 0.000 0.894 76 L HN 0.205 nan 8.230 nan 0.000 0.432 77 L N -0.376 120.833 121.223 -0.024 0.000 2.131 77 L HA -0.226 4.115 4.340 0.002 0.000 0.210 77 L C 2.650 179.516 176.870 -0.008 0.000 1.092 77 L CA 1.662 56.492 54.840 -0.016 0.000 0.759 77 L CB -0.643 41.425 42.059 0.016 0.000 0.903 77 L HN 0.379 nan 8.230 nan 0.000 0.435 78 K N 0.833 121.231 120.400 -0.002 0.000 2.025 78 K HA -0.120 4.201 4.320 0.002 0.000 0.207 78 K C 0.905 177.504 176.600 -0.002 0.000 1.049 78 K CA 0.924 57.211 56.287 0.000 0.000 0.933 78 K CB 0.171 32.672 32.500 0.002 0.000 0.714 78 K HN 0.167 nan 8.250 nan 0.000 0.438 82 R N 0.885 121.390 120.500 0.009 0.000 2.500 82 R HA 0.340 4.681 4.340 0.002 0.000 0.275 82 R C -0.992 175.316 176.300 0.014 0.000 1.051 82 R CA -0.748 55.360 56.100 0.013 0.000 1.088 82 R CB 1.096 31.404 30.300 0.014 0.000 1.063 82 R HN 0.140 nan 8.270 nan 0.000 0.511 83 D N 2.194 122.604 120.400 0.017 0.000 2.346 83 D HA 0.016 4.657 4.640 0.002 0.000 0.260 83 D C 1.266 177.577 176.300 0.018 0.000 1.252 83 D CA 0.035 54.045 54.000 0.017 0.000 0.895 83 D CB 0.451 41.263 40.800 0.019 0.000 1.097 83 D HN 0.424 nan 8.370 nan 0.000 0.489 84 I N 2.487 123.065 120.570 0.014 0.000 2.248 84 I HA -0.327 3.844 4.170 0.002 0.000 0.248 84 I C 2.296 178.422 176.117 0.015 0.000 1.107 84 I CA 1.266 62.576 61.300 0.015 0.000 1.373 84 I CB -0.213 37.792 38.000 0.009 0.000 1.055 84 I HN 0.415 nan 8.210 nan 0.000 0.418 85 S N 0.522 116.228 115.700 0.010 0.000 2.507 85 S HA -0.191 4.281 4.470 0.002 0.000 0.235 85 S C 1.724 176.333 174.600 0.015 0.000 0.988 85 S CA 1.008 59.212 58.200 0.007 0.000 0.944 85 S CB -0.523 62.679 63.200 0.004 0.000 0.762 85 S HN 0.727 nan 8.310 nan 0.000 0.526 86 E N 1.406 121.620 120.200 0.024 0.000 2.371 86 E HA 0.189 4.540 4.350 0.002 0.000 0.194 86 E C 0.842 177.469 176.600 0.044 0.000 1.012 86 E CA 0.477 56.897 56.400 0.032 0.000 0.860 86 E CB -0.209 29.512 29.700 0.035 0.000 0.811 86 E HN 0.551 nan 8.360 nan 0.000 0.502 87 A N 2.167 125.016 122.820 0.049 0.000 2.805 87 A HA 0.212 4.533 4.320 0.002 0.000 0.301 87 A C -0.229 177.398 177.584 0.072 0.000 1.557 87 A CA -0.525 51.556 52.037 0.074 0.000 1.254 87 A CB -0.124 18.929 19.000 0.088 0.000 1.114 87 A HN 0.067 nan 8.150 nan 0.000 0.553 88 R N 3.097 123.644 120.500 0.079 0.000 2.835 88 R HA 0.198 4.539 4.340 0.002 0.000 0.290 88 R C -2.417 173.958 176.300 0.126 0.000 1.410 88 R CA -1.494 54.646 56.100 0.066 0.000 1.590 88 R CB 0.821 31.140 30.300 0.031 0.000 1.288 88 R HN 0.471 nan 8.270 nan 0.000 0.637 89 P HA -0.148 nan 4.420 nan 0.000 0.226 89 P C 0.687 178.238 177.300 0.419 0.000 1.153 89 P CA 0.988 64.314 63.100 0.377 0.000 0.777 89 P CB 0.286 32.308 31.700 0.536 0.000 0.794 90 D N 0.582 121.135 120.400 0.256 0.000 2.182 90 D HA -0.169 4.472 4.640 0.002 0.000 0.201 90 D C 1.967 178.302 176.300 0.058 0.000 0.986 90 D CA 0.870 54.946 54.000 0.127 0.000 0.847 90 D CB -0.966 39.758 40.800 -0.127 0.000 0.942 90 D HN 0.234 nan 8.370 nan 0.000 0.467 91 I N 1.014 121.610 120.570 0.044 0.000 2.179 91 I HA -0.233 3.938 4.170 0.002 0.000 0.242 91 I C 2.497 178.619 176.117 0.009 0.000 1.088 91 I CA 1.487 62.792 61.300 0.008 0.000 1.357 91 I CB -0.504 37.501 38.000 0.009 0.000 1.051 91 I HN 0.012 nan 8.210 nan 0.000 0.409 92 T N -0.924 113.670 114.554 0.067 0.000 2.746 92 T HA -0.265 4.086 4.350 0.002 0.000 0.267 92 T C 1.857 176.547 174.700 -0.016 0.000 1.039 92 T CA 1.515 63.665 62.100 0.084 0.000 1.142 92 T CB -0.537 68.459 68.868 0.214 0.000 0.866 92 T HN 0.482 nan 8.240 nan 0.000 0.444 93 H N 0.660 119.517 119.070 -0.354 0.000 2.290 93 H HA -0.113 4.445 4.556 0.003 0.000 0.298 93 H C 2.311 177.407 175.328 -0.385 0.000 1.087 93 H CA 1.239 56.771 56.048 -0.860 0.000 1.291 93 H CB 0.175 29.318 29.762 -1.033 0.000 1.369 93 H HN 0.199 nan 8.280 nan 0.000 0.492 94 Q N 0.140 119.746 119.800 -0.323 0.000 2.119 94 Q HA -0.107 4.235 4.340 0.002 0.000 0.201 94 Q C 2.757 178.650 176.000 -0.180 0.000 0.972 94 Q CA 0.914 56.537 55.803 -0.300 0.000 0.847 94 Q CB -0.717 27.907 28.738 -0.190 0.000 0.903 94 Q HN 0.523 nan 8.270 nan 0.000 0.433 95 C N 0.446 119.678 119.300 -0.113 0.000 2.432 95 C HA -0.087 4.374 4.460 0.002 0.000 0.277 95 C C 2.853 177.809 174.990 -0.057 0.000 1.249 95 C CA 0.388 59.368 59.018 -0.064 0.000 1.725 95 C CB -1.168 26.552 27.740 -0.033 0.000 2.028 95 C HN 0.437 nan 8.230 nan 0.000 0.477 96 L N 0.215 121.404 121.223 -0.057 0.000 2.042 96 L HA -0.187 4.154 4.340 0.002 0.000 0.210 96 L C 2.548 179.392 176.870 -0.043 0.000 1.076 96 L CA 1.426 56.253 54.840 -0.021 0.000 0.749 96 L CB -0.595 41.490 42.059 0.045 0.000 0.893 96 L HN 0.401 nan 8.230 nan 0.000 0.432 97 L N -1.044 120.114 121.223 -0.109 0.000 1.994 97 L HA -0.215 4.127 4.340 0.002 0.000 0.208 97 L C 2.652 179.482 176.870 -0.067 0.000 1.071 97 L CA 1.670 56.448 54.840 -0.104 0.000 0.745 97 L CB -0.992 40.948 42.059 -0.198 0.000 0.892 97 L HN 0.248 nan 8.230 nan 0.000 0.431 98 T N 0.457 114.967 114.554 -0.072 0.000 2.665 98 T HA -0.207 4.144 4.350 0.002 0.000 0.268 98 T C 1.966 176.658 174.700 -0.013 0.000 1.035 98 T CA 1.489 63.565 62.100 -0.039 0.000 1.151 98 T CB -0.311 68.535 68.868 -0.037 0.000 0.862 98 T HN 0.162 nan 8.240 nan 0.000 0.438 99 L N 0.138 121.354 121.223 -0.013 0.000 2.027 99 L HA 0.007 4.349 4.340 0.002 0.000 0.206 99 L C 2.423 179.297 176.870 0.006 0.000 1.074 99 L CA 1.168 56.010 54.840 0.002 0.000 0.745 99 L CB -0.461 41.595 42.059 -0.005 0.000 0.898 99 L HN 0.234 nan 8.230 nan 0.000 0.433 100 L N -0.799 120.423 121.223 -0.001 0.000 2.313 100 L HA -0.123 4.218 4.340 0.002 0.000 0.214 100 L C 1.658 178.532 176.870 0.007 0.000 1.119 100 L CA 0.450 55.292 54.840 0.004 0.000 0.809 100 L CB -0.439 41.624 42.059 0.005 0.000 0.933 100 L HN 0.235 nan 8.230 nan 0.000 0.449 101 D N -0.275 120.126 120.400 0.003 0.000 2.317 101 D HA -0.032 4.609 4.640 0.002 0.000 0.211 101 D C 1.233 177.543 176.300 0.015 0.000 0.966 101 D CA 0.359 54.362 54.000 0.005 0.000 0.876 101 D CB 0.049 40.847 40.800 -0.004 0.000 0.927 101 D HN 0.263 nan 8.370 nan 0.000 0.519 102 S N 0.678 116.391 115.700 0.022 0.000 2.572 102 S HA 0.099 4.570 4.470 0.002 0.000 0.279 102 S C -1.738 172.886 174.600 0.040 0.000 1.341 102 S CA -1.028 57.194 58.200 0.035 0.000 1.043 102 S CB 1.761 64.988 63.200 0.045 0.000 0.887 102 S HN -0.193 nan 8.310 nan 0.000 0.516 103 P HA -0.142 nan 4.420 nan 0.000 0.216 103 P C 1.474 178.810 177.300 0.060 0.000 1.150 103 P CA 0.894 64.022 63.100 0.047 0.000 0.843 103 P CB -0.032 31.696 31.700 0.047 0.000 0.787 104 I N -0.950 119.664 120.570 0.073 0.000 2.286 104 I HA -0.288 3.883 4.170 0.002 0.000 0.248 104 I C 2.058 178.232 176.117 0.095 0.000 1.115 104 I CA 1.648 63.012 61.300 0.107 0.000 1.392 104 I CB -0.218 37.859 38.000 0.128 0.000 1.065 104 I HN -0.115 nan 8.210 nan 0.000 0.418 105 N N 1.054 119.794 118.700 0.066 0.000 2.142 105 N HA -0.203 4.538 4.740 0.002 0.000 0.186 105 N C 1.731 177.264 175.510 0.038 0.000 1.023 105 N CA 1.453 54.532 53.050 0.047 0.000 0.852 105 N CB -0.021 38.484 38.487 0.030 0.000 0.998 105 N HN 0.148 nan 8.380 nan 0.000 0.424 106 K N 0.310 120.732 120.400 0.036 0.000 2.147 106 K HA 0.017 4.338 4.320 0.002 0.000 0.205 106 K C 1.648 178.267 176.600 0.031 0.000 1.049 106 K CA 1.030 57.334 56.287 0.028 0.000 0.936 106 K CB -0.533 31.983 32.500 0.026 0.000 0.722 106 K HN 0.299 nan 8.250 nan 0.000 0.446 107 A N 0.520 123.366 122.820 0.044 0.000 2.206 107 A HA 0.209 4.531 4.320 0.002 0.000 0.211 107 A C 1.336 178.943 177.584 0.038 0.000 1.158 107 A CA 0.976 53.039 52.037 0.045 0.000 0.761 107 A CB -0.414 18.627 19.000 0.068 0.000 0.801 107 A HN 0.387 nan 8.150 nan 0.000 0.473 108 G N -0.675 108.148 108.800 0.038 0.000 2.160 108 G HA2 -0.218 3.743 3.960 0.002 0.000 0.244 108 G HA3 -0.218 3.743 3.960 0.002 0.000 0.244 108 G C 0.430 175.350 174.900 0.034 0.000 1.022 108 G CA 0.519 45.634 45.100 0.026 0.000 0.741 108 G HN 0.339 nan 8.290 nan 0.000 0.508 109 K N -1.032 119.414 120.400 0.077 0.000 2.478 109 K HA 0.424 4.745 4.320 0.002 0.000 0.205 109 K C 0.183 176.891 176.600 0.180 0.000 1.033 109 K CA -0.242 56.116 56.287 0.119 0.000 1.091 109 K CB 0.872 33.487 32.500 0.191 0.000 0.844 109 K HN 0.470 nan 8.250 nan 0.000 0.507 110 L N 0.558 121.847 121.223 0.110 0.000 2.386 110 L HA 0.379 4.720 4.340 0.002 0.000 0.271 110 L C -1.213 175.674 176.870 0.028 0.000 0.993 110 L CA -0.261 54.633 54.840 0.091 0.000 0.819 110 L CB 2.019 44.123 42.059 0.076 0.000 1.294 110 L HN -0.038 nan 8.230 nan 0.000 0.414 111 Q N 2.790 122.596 119.800 0.011 0.000 2.394 111 Q HA 0.746 5.087 4.340 0.002 0.000 0.273 111 Q C -1.706 174.232 176.000 -0.103 0.000 1.089 111 Q CA -0.942 54.814 55.803 -0.078 0.000 0.812 111 Q CB 2.977 31.665 28.738 -0.083 0.000 1.353 111 Q HN 0.515 nan 8.270 nan 0.000 0.438 112 V N 2.246 122.036 119.914 -0.207 0.000 2.604 112 V HA 0.493 4.614 4.120 0.002 0.000 0.305 112 V C -1.313 174.588 176.094 -0.322 0.000 1.043 112 V CA -0.751 61.451 62.300 -0.163 0.000 0.888 112 V CB 1.194 32.963 31.823 -0.089 0.000 0.995 112 V HN 0.655 nan 8.190 nan 0.000 0.429 113 Y N 3.507 123.758 120.300 -0.081 0.000 2.509 113 Y HA 0.722 5.272 4.550 0.001 0.000 0.341 113 Y C 0.003 175.872 175.900 -0.052 0.000 1.038 113 Y CA -0.880 57.175 58.100 -0.075 0.000 1.089 113 Y CB 2.068 40.466 38.460 -0.103 0.000 1.241 113 Y HN 0.435 nan 8.280 nan 0.000 0.468 114 I N 2.096 122.750 120.570 0.140 0.000 2.436 114 I HA 0.342 4.513 4.170 0.002 0.000 0.289 114 I C -0.977 175.199 176.117 0.099 0.000 1.010 114 I CA -0.715 60.642 61.300 0.095 0.000 1.098 114 I CB 1.676 39.723 38.000 0.078 0.000 1.266 114 I HN 0.453 nan 8.210 nan 0.000 0.434 115 Q N 5.052 124.909 119.800 0.094 0.000 2.394 115 Q HA 0.306 4.647 4.340 0.002 0.000 0.259 115 Q C -0.124 175.923 176.000 0.079 0.000 1.021 115 Q CA -0.654 55.210 55.803 0.102 0.000 0.805 115 Q CB 2.031 30.862 28.738 0.155 0.000 1.226 115 Q HN 0.757 nan 8.270 nan 0.000 0.476 116 T N -1.605 112.992 114.554 0.072 0.000 2.868 116 T HA 0.057 4.408 4.350 0.002 0.000 0.292 116 T C 1.448 176.186 174.700 0.063 0.000 1.028 116 T CA -0.145 61.992 62.100 0.063 0.000 1.059 116 T CB 1.152 70.055 68.868 0.059 0.000 0.991 116 T HN 0.567 nan 8.240 nan 0.000 0.531 117 S N 0.928 116.662 115.700 0.056 0.000 2.500 117 S HA -0.073 4.398 4.470 0.002 0.000 0.239 117 S C 1.433 176.067 174.600 0.058 0.000 0.989 117 S CA 0.038 58.272 58.200 0.056 0.000 0.951 117 S CB -0.316 62.914 63.200 0.051 0.000 0.759 117 S HN 0.689 nan 8.310 nan 0.000 0.523 118 R N 0.833 121.366 120.500 0.056 0.000 2.427 118 R HA 0.340 4.681 4.340 0.002 0.000 0.262 118 R C 1.363 177.693 176.300 0.051 0.000 0.943 118 R CA 0.304 56.433 56.100 0.050 0.000 1.081 118 R CB -0.664 29.662 30.300 0.044 0.000 1.166 118 R HN 0.584 nan 8.270 nan 0.000 0.534 119 G N 1.370 110.208 108.800 0.063 0.000 2.160 119 G HA2 -0.214 3.747 3.960 0.002 0.000 0.244 119 G HA3 -0.214 3.747 3.960 0.002 0.000 0.244 119 G C 0.029 174.968 174.900 0.064 0.000 1.022 119 G CA -0.291 44.852 45.100 0.071 0.000 0.741 119 G HN 0.179 nan 8.290 nan 0.000 0.508 120 I N 0.463 121.066 120.570 0.056 0.000 2.342 120 I HA 0.451 4.622 4.170 0.002 0.000 0.291 120 I C 0.313 176.463 176.117 0.054 0.000 1.010 120 I CA -0.899 60.429 61.300 0.046 0.000 1.308 120 I CB 1.298 39.317 38.000 0.032 0.000 1.400 120 I HN 0.130 nan 8.210 nan 0.000 0.488 121 L N 8.861 130.113 121.223 0.049 0.000 2.282 121 L HA 0.582 4.923 4.340 0.002 0.000 0.288 121 L C -0.632 176.260 176.870 0.037 0.000 1.033 121 L CA -0.020 54.849 54.840 0.049 0.000 0.807 121 L CB 1.037 43.115 42.059 0.033 0.000 1.209 121 L HN 0.365 nan 8.230 nan 0.000 0.423 122 I N 4.145 124.754 120.570 0.065 0.000 2.466 122 I HA 0.379 4.551 4.170 0.002 0.000 0.289 122 I C -0.497 175.662 176.117 0.070 0.000 1.026 122 I CA -0.555 60.771 61.300 0.043 0.000 1.078 122 I CB 2.031 40.046 38.000 0.026 0.000 1.249 122 I HN 0.603 nan 8.210 nan 0.000 0.429 123 E N 5.688 125.888 120.200 -0.001 0.000 2.197 123 E HA 0.476 4.828 4.350 0.002 0.000 0.281 123 E C -1.448 175.048 176.600 -0.175 0.000 0.995 123 E CA -0.605 55.701 56.400 -0.156 0.000 0.808 123 E CB 1.461 31.086 29.700 -0.126 0.000 1.093 123 E HN 0.358 nan 8.360 nan 0.000 0.394 124 V N 5.622 125.382 119.914 -0.256 0.000 2.370 124 V HA 0.136 4.257 4.120 0.002 0.000 0.279 124 V C 0.369 176.366 176.094 -0.162 0.000 1.029 124 V CA -0.996 61.210 62.300 -0.156 0.000 0.870 124 V CB 1.178 32.933 31.823 -0.113 0.000 0.984 124 V HN 0.706 nan 8.190 nan 0.000 0.451 125 N N 6.523 125.162 118.700 -0.102 0.000 2.468 125 N HA 0.110 4.851 4.740 0.002 0.000 0.265 125 N C -1.684 173.789 175.510 -0.062 0.000 1.199 125 N CA -1.219 51.784 53.050 -0.079 0.000 0.928 125 N CB 1.982 40.438 38.487 -0.051 0.000 1.059 125 N HN 0.282 nan 8.380 nan 0.000 0.467 126 P HA -0.115 nan 4.420 nan 0.000 0.218 126 P C 0.986 178.275 177.300 -0.019 0.000 1.146 126 P CA 1.525 64.603 63.100 -0.037 0.000 0.813 126 P CB 0.089 31.772 31.700 -0.028 0.000 0.778 127 T N -4.856 109.687 114.554 -0.018 0.000 3.100 127 T HA 0.086 4.437 4.350 0.002 0.000 0.253 127 T C 0.774 175.471 174.700 -0.005 0.000 1.118 127 T CA -0.231 61.864 62.100 -0.009 0.000 1.058 127 T CB -0.902 67.961 68.868 -0.008 0.000 0.953 127 T HN -0.103 nan 8.240 nan 0.000 0.515 128 V N 2.381 122.291 119.914 -0.007 0.000 2.763 128 V HA 0.212 4.333 4.120 0.002 0.000 0.306 128 V C 0.554 176.657 176.094 0.015 0.000 1.059 128 V CA -0.475 61.826 62.300 0.001 0.000 1.138 128 V CB 0.359 32.181 31.823 -0.002 0.000 0.940 128 V HN 0.505 nan 8.190 nan 0.000 0.489 129 R N 6.580 127.092 120.500 0.020 0.000 2.202 129 R HA 0.360 4.701 4.340 0.002 0.000 0.334 129 R C -0.758 175.576 176.300 0.056 0.000 1.036 129 R CA -0.747 55.372 56.100 0.032 0.000 0.878 129 R CB 0.522 30.837 30.300 0.026 0.000 1.067 129 R HN 0.635 nan 8.270 nan 0.000 0.457 130 I N 7.219 127.838 120.570 0.082 0.000 2.325 130 I HA 0.253 4.424 4.170 0.002 0.000 0.291 130 I C -1.881 174.332 176.117 0.160 0.000 1.019 130 I CA -2.860 58.529 61.300 0.149 0.000 1.302 130 I CB 1.004 39.115 38.000 0.185 0.000 1.401 130 I HN 0.430 nan 8.210 nan 0.000 0.485 131 P HA 0.096 nan 4.420 nan 0.000 0.265 131 P C 0.613 178.070 177.300 0.262 0.000 1.187 131 P CA -0.194 63.001 63.100 0.159 0.000 0.766 131 P CB 0.573 32.341 31.700 0.114 0.000 0.820 132 R N 0.382 120.994 120.500 0.187 0.000 2.161 132 R HA 0.031 4.372 4.340 0.002 0.000 0.213 132 R C 0.885 177.351 176.300 0.277 0.000 1.055 132 R CA 0.817 57.031 56.100 0.190 0.000 0.996 132 R CB -1.322 29.028 30.300 0.084 0.000 0.901 132 R HN 0.569 nan 8.270 nan 0.000 0.456 133 T N -1.872 112.807 114.554 0.209 0.000 2.889 133 T HA 0.152 4.503 4.350 0.002 0.000 0.291 133 T C 0.915 175.716 174.700 0.168 0.000 0.995 133 T CA -0.725 61.495 62.100 0.200 0.000 1.092 133 T CB 1.040 69.979 68.868 0.118 0.000 0.954 133 T HN 0.051 nan 8.240 nan 0.000 0.506 134 F N 2.598 122.583 119.950 0.059 0.000 2.161 134 F HA 0.008 4.536 4.527 0.003 0.000 0.300 134 F C 2.350 178.155 175.800 0.009 0.000 1.089 134 F CA 1.644 59.607 58.000 -0.061 0.000 1.282 134 F CB -0.205 38.820 39.000 0.041 0.000 1.010 134 F HN 0.744 nan 8.300 nan 0.000 0.485 135 K N 0.213 120.631 120.400 0.030 0.000 2.032 135 K HA -0.225 4.096 4.320 0.002 0.000 0.209 135 K C 2.281 178.795 176.600 -0.142 0.000 1.048 135 K CA 1.920 58.174 56.287 -0.055 0.000 0.927 135 K CB -0.158 32.367 32.500 0.041 0.000 0.712 135 K HN 0.247 nan 8.250 nan 0.000 0.441 136 R N -0.777 119.673 120.500 -0.083 0.000 2.153 136 R HA -0.057 4.284 4.340 0.002 0.000 0.218 136 R C 2.190 178.415 176.300 -0.125 0.000 1.072 136 R CA 1.005 57.056 56.100 -0.081 0.000 0.990 136 R CB -0.273 30.015 30.300 -0.018 0.000 0.889 136 R HN 0.237 nan 8.270 nan 0.000 0.452 137 F N 1.494 121.241 119.950 -0.338 0.000 2.102 137 F HA -0.199 4.331 4.527 0.004 0.000 0.298 137 F C 2.038 177.586 175.800 -0.420 0.000 1.105 137 F CA 1.615 59.364 58.000 -0.418 0.000 1.239 137 F CB -0.281 38.244 39.000 -0.792 0.000 0.991 137 F HN -0.152 nan 8.300 nan 0.000 0.474 138 S N 0.518 115.818 115.700 -0.667 0.000 2.359 138 S HA -0.147 4.324 4.470 0.002 0.000 0.224 138 S C 2.353 176.699 174.600 -0.424 0.000 1.035 138 S CA 1.239 59.055 58.200 -0.641 0.000 1.018 138 S CB -1.434 61.411 63.200 -0.592 0.000 0.876 138 S HN 0.638 nan 8.310 nan 0.000 0.448 139 G N 1.938 110.554 108.800 -0.307 0.000 2.446 139 G HA2 -0.103 3.858 3.960 0.002 0.000 0.217 139 G HA3 -0.103 3.858 3.960 0.002 0.000 0.217 139 G C 0.668 175.426 174.900 -0.237 0.000 1.168 139 G CA 0.545 45.515 45.100 -0.216 0.000 0.771 139 G HN 0.371 nan 8.290 nan 0.000 0.551 143 Q N 0.143 119.793 119.800 -0.250 0.000 2.050 143 Q HA -0.232 4.109 4.340 0.002 0.000 0.202 143 Q C 2.186 178.124 176.000 -0.103 0.000 0.980 143 Q CA 2.542 58.237 55.803 -0.180 0.000 0.840 143 Q CB 0.002 28.655 28.738 -0.142 0.000 0.898 143 Q HN 0.560 nan 8.270 nan 0.000 0.424 144 L N 0.496 121.654 121.223 -0.107 0.000 2.012 144 L HA -0.184 4.158 4.340 0.002 0.000 0.210 144 L C 1.992 178.842 176.870 -0.034 0.000 1.073 144 L CA 1.732 56.529 54.840 -0.071 0.000 0.748 144 L CB -0.448 41.558 42.059 -0.089 0.000 0.891 144 L HN 0.297 nan 8.230 nan 0.000 0.431 145 L N -1.363 119.850 121.223 -0.016 0.000 2.275 145 L HA -0.170 4.171 4.340 0.002 0.000 0.215 145 L C 2.387 179.291 176.870 0.058 0.000 1.119 145 L CA 0.924 55.782 54.840 0.030 0.000 0.790 145 L CB -0.624 41.467 42.059 0.054 0.000 0.919 145 L HN 0.459 nan 8.230 nan 0.000 0.443 146 H N -0.740 118.243 119.070 -0.145 0.000 2.418 146 H HA 0.051 4.607 4.556 -0.001 0.000 0.300 146 H C 1.564 176.822 175.328 -0.117 0.000 1.041 146 H CA 0.460 56.410 56.048 -0.163 0.000 1.364 146 H CB 0.590 30.205 29.762 -0.244 0.000 1.439 146 H HN 0.115 nan 8.280 nan 0.000 0.540 147 K N 0.716 121.133 120.400 0.028 0.000 2.361 147 K HA 0.083 4.404 4.320 0.002 0.000 0.196 147 K C 1.060 177.648 176.600 -0.019 0.000 1.039 147 K CA 0.128 56.409 56.287 -0.009 0.000 1.001 147 K CB 0.741 33.228 32.500 -0.021 0.000 0.795 147 K HN 0.252 nan 8.250 nan 0.000 0.495 148 L N 0.138 121.349 121.223 -0.019 0.000 5.060 148 L HA -0.266 4.075 4.340 0.002 0.000 0.408 148 L C 0.100 176.957 176.870 -0.022 0.000 0.917 148 L CA 0.947 55.775 54.840 -0.021 0.000 1.627 148 L CB -1.864 40.184 42.059 -0.020 0.000 1.732 148 L HN 0.309 nan 8.230 nan 0.000 0.611 149 S N -1.186 114.499 115.700 -0.025 0.000 2.588 149 S HA 0.829 5.300 4.470 0.002 0.000 0.269 149 S C -0.963 173.617 174.600 -0.033 0.000 1.157 149 S CA -1.079 57.105 58.200 -0.028 0.000 0.824 149 S CB 2.795 65.982 63.200 -0.021 0.000 1.126 149 S HN 0.062 nan 8.310 nan 0.000 0.464 150 I N 1.566 122.116 120.570 -0.035 0.000 2.436 150 I HA 0.516 4.687 4.170 0.002 0.000 0.289 150 I C 0.228 176.328 176.117 -0.028 0.000 1.010 150 I CA -0.431 60.847 61.300 -0.037 0.000 1.098 150 I CB 1.699 39.673 38.000 -0.044 0.000 1.266 150 I HN 0.842 nan 8.210 nan 0.000 0.434 151 R N 3.060 123.545 120.500 -0.025 0.000 2.486 151 R HA 0.521 4.862 4.340 0.002 0.000 0.286 151 R C 0.279 176.568 176.300 -0.018 0.000 0.999 151 R CA -0.253 55.835 56.100 -0.020 0.000 0.993 151 R CB 1.319 31.608 30.300 -0.017 0.000 1.084 151 R HN 0.702 nan 8.270 nan 0.000 0.487 157 E N 1.967 122.162 120.200 -0.008 0.000 2.398 157 E HA 0.233 4.584 4.350 0.002 0.000 0.263 157 E C -0.446 176.147 176.600 -0.013 0.000 1.046 157 E CA -0.059 56.335 56.400 -0.009 0.000 0.908 157 E CB 0.826 30.521 29.700 -0.009 0.000 0.963 157 E HN -0.106 nan 8.360 nan 0.000 0.431 158 K N 2.463 122.855 120.400 -0.014 0.000 2.258 158 K HA 0.164 4.485 4.320 0.002 0.000 0.284 158 K C 0.442 177.027 176.600 -0.025 0.000 1.051 158 K CA -0.204 56.072 56.287 -0.019 0.000 0.923 158 K CB 0.890 33.379 32.500 -0.018 0.000 1.046 158 K HN 0.527 nan 8.250 nan 0.000 0.474 159 L N 3.028 124.236 121.223 -0.026 0.000 2.416 159 L HA 0.174 4.515 4.340 0.002 0.000 0.216 159 L C 0.132 176.980 176.870 -0.037 0.000 1.098 159 L CA 0.425 55.247 54.840 -0.029 0.000 0.840 159 L CB 0.149 42.195 42.059 -0.021 0.000 0.981 159 L HN 0.434 nan 8.230 nan 0.000 0.462 160 L N -0.208 120.992 121.223 -0.037 0.000 2.455 160 L HA 0.475 4.816 4.340 0.002 0.000 0.264 160 L C -0.780 176.067 176.870 -0.038 0.000 0.968 160 L CA -0.419 54.397 54.840 -0.042 0.000 0.827 160 L CB 2.563 44.598 42.059 -0.039 0.000 1.317 160 L HN -0.159 nan 8.230 nan 0.000 0.407 161 K N 2.029 122.405 120.400 -0.039 0.000 2.553 161 K HA 0.524 4.845 4.320 0.002 0.000 0.250 161 K C -1.466 175.119 176.600 -0.025 0.000 0.953 161 K CA -0.619 55.650 56.287 -0.030 0.000 0.800 161 K CB 2.475 34.959 32.500 -0.028 0.000 1.243 161 K HN 0.313 nan 8.250 nan 0.000 0.435 162 V N 6.192 126.095 119.914 -0.018 0.000 2.521 162 V HA 0.211 4.332 4.120 0.002 0.000 0.286 162 V C 0.464 176.551 176.094 -0.012 0.000 1.034 162 V CA -0.057 62.236 62.300 -0.011 0.000 1.045 162 V CB 0.039 31.857 31.823 -0.008 0.000 0.974 162 V HN 0.630 nan 8.190 nan 0.000 0.480 163 I N 1.847 122.404 120.570 -0.022 0.000 3.108 163 I HA 0.664 4.835 4.170 0.002 0.000 0.312 163 I C -0.350 175.780 176.117 0.023 0.000 1.095 163 I CA -1.436 59.844 61.300 -0.033 0.000 1.000 163 I CB 2.060 39.946 38.000 -0.190 0.000 1.229 163 I HN 0.303 nan 8.210 nan 0.000 0.454 164 K N 2.610 123.079 120.400 0.115 0.000 2.322 164 K HA 0.265 4.587 4.320 0.002 0.000 0.283 164 K C -0.455 176.283 176.600 0.230 0.000 1.042 164 K CA -0.486 55.894 56.287 0.155 0.000 0.958 164 K CB 0.256 32.843 32.500 0.146 0.000 0.984 164 K HN 0.464 nan 8.250 nan 0.000 0.473 165 N N 3.737 122.522 118.700 0.141 0.000 2.416 165 N HA 0.115 4.856 4.740 0.002 0.000 0.246 165 N C -2.084 173.498 175.510 0.120 0.000 1.260 165 N CA -0.624 52.509 53.050 0.139 0.000 0.897 165 N CB 0.258 38.819 38.487 0.123 0.000 1.110 165 N HN 0.436 nan 8.380 nan 0.000 0.439 166 P HA 0.182 nan 4.420 nan 0.000 0.282 166 P C 1.085 178.402 177.300 0.028 0.000 1.259 166 P CA -0.540 62.631 63.100 0.117 0.000 0.826 166 P CB 1.001 32.825 31.700 0.207 0.000 1.064 167 I N 1.797 122.279 120.570 -0.148 0.000 2.315 167 I HA -0.248 3.923 4.170 0.002 0.000 0.251 167 I C 1.881 177.878 176.117 -0.200 0.000 1.125 167 I CA 2.531 63.701 61.300 -0.217 0.000 1.392 167 I CB -1.021 36.738 38.000 -0.402 0.000 1.065 167 I HN 0.502 nan 8.210 nan 0.000 0.424 168 T N -2.778 111.633 114.554 -0.238 0.000 2.977 168 T HA -0.144 4.207 4.350 0.002 0.000 0.271 168 T C 1.574 176.206 174.700 -0.112 0.000 1.105 168 T CA 1.300 63.328 62.100 -0.121 0.000 1.116 168 T CB -0.640 68.220 68.868 -0.014 0.000 0.878 168 T HN 0.300 nan 8.240 nan 0.000 0.509 169 D N 0.770 121.055 120.400 -0.192 0.000 2.312 169 D HA -0.032 4.609 4.640 0.002 0.000 0.211 169 D C 1.723 177.748 176.300 -0.459 0.000 0.964 169 D CA 0.811 54.605 54.000 -0.343 0.000 0.877 169 D CB -0.114 40.400 40.800 -0.476 0.000 0.924 169 D HN 0.637 nan 8.370 nan 0.000 0.515 170 H N -1.216 117.802 119.070 -0.086 0.000 2.885 170 H HA 0.218 4.775 4.556 0.002 0.000 0.260 170 H C 0.879 176.183 175.328 -0.040 0.000 0.985 170 H CA -0.146 55.867 56.048 -0.058 0.000 1.210 170 H CB 1.203 30.911 29.762 -0.090 0.000 1.466 170 H HN 0.066 nan 8.280 nan 0.000 0.493 171 L N 2.675 123.898 121.223 0.001 0.000 2.464 171 L HA 0.157 4.498 4.340 0.002 0.000 0.264 171 L C -1.886 175.008 176.870 0.040 0.000 1.199 171 L CA -1.774 53.073 54.840 0.011 0.000 0.818 171 L CB 0.018 42.059 42.059 -0.031 0.000 1.102 171 L HN -0.117 nan 8.230 nan 0.000 0.473 172 P HA 0.026 nan 4.420 nan 0.000 0.266 172 P C 0.492 177.815 177.300 0.038 0.000 1.195 172 P CA -0.049 63.081 63.100 0.050 0.000 0.768 172 P CB 0.512 32.246 31.700 0.058 0.000 0.838 173 T N 0.984 115.555 114.554 0.029 0.000 2.665 173 T HA -0.204 4.147 4.350 0.002 0.000 0.268 173 T C 0.802 175.520 174.700 0.031 0.000 1.035 173 T CA 1.448 63.562 62.100 0.023 0.000 1.151 173 T CB -0.257 68.621 68.868 0.017 0.000 0.862 173 T HN 0.373 nan 8.240 nan 0.000 0.438 174 K N 0.738 121.159 120.400 0.034 0.000 2.292 174 K HA 0.470 4.791 4.320 0.002 0.000 0.270 174 K C -1.661 174.974 176.600 0.059 0.000 1.062 174 K CA -0.456 55.856 56.287 0.042 0.000 0.916 174 K CB 0.631 33.151 32.500 0.034 0.000 1.166 174 K HN 0.231 nan 8.250 nan 0.000 0.458 175 C N 4.793 124.135 119.300 0.071 0.000 2.832 175 C HA 0.417 4.878 4.460 0.002 0.000 0.383 175 C C -0.921 174.136 174.990 0.111 0.000 1.046 175 C CA -0.941 58.133 59.018 0.093 0.000 1.242 175 C CB 0.996 28.787 27.740 0.084 0.000 1.693 175 C HN 1.041 nan 8.230 nan 0.000 0.497 176 R N 3.377 123.959 120.500 0.136 0.000 2.594 176 R HA 0.542 4.884 4.340 0.002 0.000 0.272 176 R C -0.724 175.693 176.300 0.196 0.000 1.074 176 R CA 0.628 56.828 56.100 0.166 0.000 1.105 176 R CB 0.436 30.854 30.300 0.196 0.000 1.008 176 R HN 0.695 nan 8.270 nan 0.000 0.472 177 K N 2.935 123.466 120.400 0.219 0.000 2.502 177 K HA 0.399 4.720 4.320 0.002 0.000 0.254 177 K C -1.522 175.245 176.600 0.278 0.000 0.947 177 K CA -0.762 55.697 56.287 0.286 0.000 0.834 177 K CB 1.950 34.641 32.500 0.319 0.000 1.112 177 K HN 0.439 nan 8.250 nan 0.000 0.427 178 V N -1.067 119.025 119.914 0.297 0.000 2.925 178 V HA 0.655 4.776 4.120 0.002 0.000 0.311 178 V C -0.603 175.636 176.094 0.243 0.000 1.104 178 V CA -0.625 61.799 62.300 0.207 0.000 0.954 178 V CB 2.110 34.002 31.823 0.114 0.000 1.022 178 V HN 0.584 nan 8.190 nan 0.000 0.427 179 T N 4.936 119.575 114.554 0.142 0.000 2.794 179 T HA 0.618 4.969 4.350 0.002 0.000 0.280 179 T C -0.196 174.562 174.700 0.097 0.000 0.987 179 T CA -0.347 61.842 62.100 0.148 0.000 0.993 179 T CB 1.104 69.944 68.868 -0.047 0.000 0.939 179 T HN 0.665 nan 8.240 nan 0.000 0.449 180 L N 2.954 124.272 121.223 0.158 0.000 2.331 180 L HA 0.571 4.912 4.340 0.002 0.000 0.278 180 L C 0.543 177.508 176.870 0.160 0.000 1.106 180 L CA -0.227 54.695 54.840 0.136 0.000 0.824 180 L CB 1.086 43.229 42.059 0.140 0.000 1.142 180 L HN 0.562 nan 8.230 nan 0.000 0.443 181 S N 1.567 117.337 115.700 0.117 0.000 2.536 181 S HA 0.297 4.768 4.470 0.002 0.000 0.271 181 S C 0.218 174.907 174.600 0.149 0.000 1.134 181 S CA -0.630 57.645 58.200 0.124 0.000 0.897 181 S CB 1.101 64.325 63.200 0.040 0.000 1.094 181 S HN 0.493 nan 8.310 nan 0.000 0.473 182 F N 3.277 123.255 119.950 0.047 0.000 2.293 182 F HA 0.117 4.645 4.527 0.002 0.000 0.300 182 F C 1.366 177.178 175.800 0.020 0.000 1.086 182 F CA 1.506 59.529 58.000 0.037 0.000 1.375 182 F CB 0.119 39.148 39.000 0.048 0.000 1.045 182 F HN 0.629 nan 8.300 nan 0.000 0.516 183 D N 0.714 121.047 120.400 -0.113 0.000 2.355 183 D HA 0.138 4.779 4.640 0.002 0.000 0.218 183 D C 0.915 177.114 176.300 -0.169 0.000 1.004 183 D CA 0.652 54.532 54.000 -0.200 0.000 0.880 183 D CB -0.191 40.572 40.800 -0.061 0.000 0.911 183 D HN 0.267 nan 8.370 nan 0.000 0.528 184 A N 1.726 124.473 122.820 -0.121 0.000 2.279 184 A HA 0.509 4.830 4.320 0.002 0.000 0.303 184 A C -2.232 175.297 177.584 -0.092 0.000 1.108 184 A CA -1.230 50.758 52.037 -0.081 0.000 0.830 184 A CB 0.320 19.297 19.000 -0.039 0.000 1.106 184 A HN -0.127 nan 8.150 nan 0.000 0.493 185 P HA 0.158 nan 4.420 nan 0.000 0.266 185 P C -0.559 176.718 177.300 -0.039 0.000 1.195 185 P CA 0.100 63.169 63.100 -0.052 0.000 0.768 185 P CB 0.401 32.086 31.700 -0.024 0.000 0.838 186 V N 4.597 124.484 119.914 -0.045 0.000 2.461 186 V HA 0.152 4.274 4.120 0.002 0.000 0.275 186 V C 0.858 176.942 176.094 -0.016 0.000 1.047 186 V CA -0.161 62.118 62.300 -0.034 0.000 0.955 186 V CB 0.268 32.062 31.823 -0.048 0.000 0.988 186 V HN 0.431 nan 8.190 nan 0.000 0.471 187 I N 2.268 122.830 120.570 -0.014 0.000 2.750 187 I HA 0.652 4.823 4.170 0.002 0.000 0.308 187 I C -0.062 176.038 176.117 -0.029 0.000 1.016 187 I CA -0.925 60.375 61.300 -0.000 0.000 1.098 187 I CB 1.246 39.261 38.000 0.025 0.000 1.279 187 I HN 0.473 nan 8.210 nan 0.000 0.454 188 R N 3.036 123.524 120.500 -0.020 0.000 2.265 188 R HA 0.400 4.741 4.340 0.002 0.000 0.314 188 R C 0.400 176.642 176.300 -0.097 0.000 1.053 188 R CA -0.389 55.679 56.100 -0.054 0.000 0.931 188 R CB 1.358 31.637 30.300 -0.034 0.000 1.024 188 R HN 0.809 nan 8.270 nan 0.000 0.457 189 V N 4.283 124.069 119.914 -0.214 0.000 2.282 189 V HA -0.332 3.789 4.120 0.002 0.000 0.249 189 V C 2.428 178.350 176.094 -0.287 0.000 1.057 189 V CA 2.181 64.226 62.300 -0.425 0.000 1.032 189 V CB -0.658 30.739 31.823 -0.711 0.000 0.645 189 V HN 0.844 nan 8.190 nan 0.000 0.447 190 Q N -0.333 119.339 119.800 -0.214 0.000 2.096 190 Q HA -0.282 4.059 4.340 0.002 0.000 0.204 190 Q C 1.997 177.944 176.000 -0.088 0.000 0.982 190 Q CA 2.210 57.912 55.803 -0.169 0.000 0.850 190 Q CB -0.157 28.501 28.738 -0.134 0.000 0.901 190 Q HN 0.667 nan 8.270 nan 0.000 0.422 191 D N -0.614 119.760 120.400 -0.043 0.000 2.104 191 D HA -0.197 4.445 4.640 0.002 0.000 0.194 191 D C 1.555 177.870 176.300 0.024 0.000 0.994 191 D CA 1.229 55.227 54.000 -0.002 0.000 0.830 191 D CB -0.504 40.307 40.800 0.019 0.000 0.959 191 D HN 0.349 nan 8.370 nan 0.000 0.452 192 Y N 0.935 121.190 120.300 -0.075 0.000 2.145 192 Y HA -0.174 4.377 4.550 0.002 0.000 0.286 192 Y C 2.239 178.128 175.900 -0.018 0.000 1.145 192 Y CA 1.121 59.201 58.100 -0.032 0.000 1.148 192 Y CB -0.063 38.381 38.460 -0.026 0.000 0.981 192 Y HN -0.088 nan 8.280 nan 0.000 0.507 193 I N 0.309 120.921 120.570 0.069 0.000 2.286 193 I HA -0.269 3.902 4.170 0.002 0.000 0.248 193 I C 2.017 178.158 176.117 0.039 0.000 1.115 193 I CA 1.603 62.901 61.300 -0.004 0.000 1.392 193 I CB -1.326 36.499 38.000 -0.292 0.000 1.065 193 I HN 0.360 nan 8.210 nan 0.000 0.418 194 E N 0.497 120.700 120.200 0.005 0.000 2.338 194 E HA -0.147 4.204 4.350 0.002 0.000 0.197 194 E C 1.588 178.204 176.600 0.026 0.000 1.007 194 E CA 0.443 56.868 56.400 0.042 0.000 0.849 194 E CB 0.141 29.850 29.700 0.015 0.000 0.774 194 E HN 0.273 nan 8.360 nan 0.000 0.506 195 K N 0.281 120.665 120.400 -0.027 0.000 2.444 195 K HA 0.101 4.422 4.320 0.002 0.000 0.193 195 K C 0.380 176.952 176.600 -0.047 0.000 1.024 195 K CA 0.159 56.408 56.287 -0.063 0.000 1.077 195 K CB 0.092 32.505 32.500 -0.145 0.000 0.833 195 K HN 0.153 nan 8.250 nan 0.000 0.517 196 L N 1.894 123.125 121.223 0.012 0.000 2.397 196 L HA 0.074 4.415 4.340 0.002 0.000 0.271 196 L C 0.522 177.431 176.870 0.065 0.000 1.148 196 L CA -0.395 54.479 54.840 0.057 0.000 0.825 196 L CB 0.374 42.527 42.059 0.158 0.000 1.117 196 L HN -0.045 nan 8.230 nan 0.000 0.456 197 D N 1.060 121.488 120.400 0.046 0.000 2.361 197 D HA -0.040 4.601 4.640 0.002 0.000 0.239 197 D C 0.578 176.900 176.300 0.036 0.000 1.200 197 D CA -0.178 53.842 54.000 0.034 0.000 0.915 197 D CB 0.689 41.502 40.800 0.022 0.000 1.170 197 D HN 0.463 nan 8.370 nan 0.000 0.444 198 D N -0.196 120.213 120.400 0.014 0.000 2.309 198 D HA -0.121 4.520 4.640 0.002 0.000 0.212 198 D C 0.853 177.136 176.300 -0.029 0.000 0.968 198 D CA 0.924 54.917 54.000 -0.011 0.000 0.882 198 D CB 0.030 40.819 40.800 -0.018 0.000 0.918 198 D HN 0.440 nan 8.370 nan 0.000 0.503 199 D N -0.715 119.680 120.400 -0.008 0.000 2.431 199 D HA 0.000 4.641 4.640 0.002 0.000 0.213 199 D C 0.146 176.453 176.300 0.012 0.000 1.130 199 D CA -0.207 53.787 54.000 -0.010 0.000 0.834 199 D CB -0.350 40.447 40.800 -0.006 0.000 0.985 199 D HN 0.110 nan 8.370 nan 0.000 0.504 200 E N 0.716 120.937 120.200 0.035 0.000 2.133 200 E HA 0.363 4.714 4.350 0.002 0.000 0.274 200 E C -0.644 176.023 176.600 0.111 0.000 0.930 200 E CA -0.424 56.016 56.400 0.066 0.000 0.770 200 E CB 1.022 30.764 29.700 0.069 0.000 1.104 200 E HN -0.115 nan 8.360 nan 0.000 0.403 201 S N 3.443 119.211 115.700 0.114 0.000 2.655 201 S HA 0.421 4.892 4.470 0.002 0.000 0.265 201 S C -0.086 174.635 174.600 0.201 0.000 1.240 201 S CA -0.606 57.693 58.200 0.165 0.000 0.986 201 S CB 0.704 63.979 63.200 0.125 0.000 0.985 201 S HN 0.613 nan 8.310 nan 0.000 0.562 202 I N 0.734 121.448 120.570 0.241 0.000 2.447 202 I HA 0.441 4.613 4.170 0.002 0.000 0.287 202 I C -1.264 174.928 176.117 0.126 0.000 1.023 202 I CA -0.493 60.940 61.300 0.222 0.000 1.083 202 I CB 0.928 39.117 38.000 0.314 0.000 1.245 202 I HN 0.643 nan 8.210 nan 0.000 0.434 203 C N 8.232 127.578 119.300 0.076 0.000 2.264 203 C HA 0.698 5.159 4.460 0.002 0.000 0.324 203 C C -0.398 174.519 174.990 -0.121 0.000 1.267 203 C CA -0.263 58.717 59.018 -0.062 0.000 1.618 203 C CB 0.341 28.030 27.740 -0.084 0.000 2.278 203 C HN 0.557 nan 8.230 nan 0.000 0.499 204 V N 7.138 126.882 119.914 -0.283 0.000 2.370 204 V HA 0.428 4.549 4.120 0.002 0.000 0.283 204 V C -0.372 175.557 176.094 -0.274 0.000 1.023 204 V CA -0.226 61.894 62.300 -0.300 0.000 0.857 204 V CB 0.967 32.387 31.823 -0.672 0.000 0.985 204 V HN 0.753 nan 8.190 nan 0.000 0.443 205 F N 3.891 123.851 119.950 0.017 0.000 2.411 205 F HA 0.569 5.097 4.527 0.002 0.000 0.355 205 F C 0.185 176.104 175.800 0.197 0.000 1.117 205 F CA -0.474 57.615 58.000 0.149 0.000 1.139 205 F CB 1.587 40.771 39.000 0.307 0.000 1.120 205 F HN 0.184 nan 8.300 nan 0.000 0.493 206 V N 2.839 122.874 119.914 0.201 0.000 2.487 206 V HA 0.487 4.608 4.120 0.002 0.000 0.298 206 V C 0.353 176.357 176.094 -0.150 0.000 1.028 206 V CA -1.154 61.202 62.300 0.094 0.000 0.860 206 V CB 1.634 33.462 31.823 0.008 0.000 0.991 206 V HN 0.887 nan 8.190 nan 0.000 0.427 207 G N 3.566 112.219 108.800 -0.244 0.000 2.346 207 G HA2 0.472 4.433 3.960 0.002 0.000 0.275 207 G HA3 0.472 4.433 3.960 0.002 0.000 0.275 207 G C 0.382 175.158 174.900 -0.207 0.000 1.190 207 G CA 0.577 45.355 45.100 -0.537 0.000 1.015 207 G HN 1.087 nan 8.290 nan 0.000 0.441 211 R N -0.627 119.886 120.500 0.022 0.000 2.774 211 R HA 0.714 5.055 4.340 0.002 0.000 0.272 211 R C 0.025 176.362 176.300 0.061 0.000 1.000 211 R CA -0.211 55.910 56.100 0.036 0.000 0.906 211 R CB 1.503 31.817 30.300 0.024 0.000 1.227 211 R HN 1.708 nan 8.270 nan 0.000 0.468 212 G N 1.210 110.060 108.800 0.083 0.000 2.353 212 G HA2 0.090 4.051 3.960 0.002 0.000 0.308 212 G HA3 0.090 4.051 3.960 0.002 0.000 0.308 212 G C -1.719 173.264 174.900 0.138 0.000 1.418 212 G CA -1.153 44.013 45.100 0.109 0.000 0.966 212 G HN 0.487 nan 8.290 nan 0.000 0.638 213 K N 0.001 120.481 120.400 0.133 0.000 2.185 213 K HA 0.338 4.659 4.320 0.002 0.000 0.271 213 K C 0.432 177.100 176.600 0.113 0.000 1.013 213 K CA -0.052 56.295 56.287 0.100 0.000 0.943 213 K CB 1.015 33.547 32.500 0.053 0.000 0.998 213 K HN 0.614 nan 8.250 nan 0.000 0.468 214 D N 0.967 121.358 120.400 -0.014 0.000 2.323 214 D HA -0.110 4.531 4.640 0.002 0.000 0.239 214 D C 0.444 176.378 176.300 -0.609 0.000 1.129 214 D CA 0.152 53.994 54.000 -0.263 0.000 0.865 214 D CB -0.249 40.465 40.800 -0.144 0.000 0.913 214 D HN 0.453 nan 8.370 nan 0.000 0.517 215 N N 0.847 119.331 118.700 -0.361 0.000 2.322 215 N HA -0.082 4.659 4.740 0.002 0.000 0.194 215 N C 1.090 176.425 175.510 -0.292 0.000 1.126 215 N CA -0.294 52.572 53.050 -0.307 0.000 0.845 215 N CB -1.023 37.381 38.487 -0.138 0.000 0.976 215 N HN 0.330 nan 8.380 nan 0.000 0.475 216 F N -0.457 119.477 119.950 -0.027 0.000 2.408 216 F HA 0.269 4.797 4.527 0.002 0.000 0.300 216 F C 1.328 177.082 175.800 -0.078 0.000 1.090 216 F CA 0.311 58.298 58.000 -0.021 0.000 1.427 216 F CB -0.567 38.456 39.000 0.038 0.000 1.070 216 F HN 0.165 nan 8.300 nan 0.000 0.549 217 A N -0.591 122.124 122.820 -0.174 0.000 2.594 217 A HA 0.290 4.611 4.320 0.002 0.000 0.292 217 A C 0.928 178.270 177.584 -0.403 0.000 1.026 217 A CA -0.255 51.607 52.037 -0.292 0.000 0.983 217 A CB -0.580 18.077 19.000 -0.572 0.000 1.233 217 A HN 0.116 nan 8.150 nan 0.000 0.519 218 D N 1.287 121.485 120.400 -0.336 0.000 2.218 218 D HA -0.166 4.475 4.640 0.002 0.000 0.204 218 D C 2.002 178.130 176.300 -0.288 0.000 0.976 218 D CA 1.456 55.292 54.000 -0.272 0.000 0.853 218 D CB 0.131 40.804 40.800 -0.212 0.000 0.939 218 D HN 0.766 nan 8.370 nan 0.000 0.481 219 E N -0.081 119.856 120.200 -0.438 0.000 2.268 219 E HA -0.190 4.161 4.350 0.002 0.000 0.195 219 E C 1.215 177.538 176.600 -0.461 0.000 0.995 219 E CA 0.936 57.033 56.400 -0.505 0.000 0.836 219 E CB -0.490 28.798 29.700 -0.687 0.000 0.763 219 E HN 0.502 nan 8.360 nan 0.000 0.491 220 Y N 0.950 121.141 120.300 -0.181 0.000 2.558 220 Y HA 0.153 4.704 4.550 0.002 0.000 0.273 220 Y C 1.555 177.387 175.900 -0.114 0.000 1.100 220 Y CA -0.139 57.868 58.100 -0.155 0.000 1.276 220 Y CB 0.796 39.109 38.460 -0.244 0.000 1.196 220 Y HN -0.083 nan 8.280 nan 0.000 0.527 221 V N -0.675 119.210 119.914 -0.048 0.000 2.973 221 V HA 0.420 4.541 4.120 0.002 0.000 0.314 221 V C -0.219 175.874 176.094 -0.001 0.000 1.066 221 V CA -0.460 61.840 62.300 0.000 0.000 1.021 221 V CB 1.782 33.583 31.823 -0.038 0.000 1.076 221 V HN 0.329 nan 8.190 nan 0.000 0.462 222 D N -0.658 119.765 120.400 0.039 0.000 2.556 222 D HA 0.303 4.944 4.640 0.002 0.000 0.237 222 D C 0.020 176.347 176.300 0.044 0.000 1.296 222 D CA 0.059 54.077 54.000 0.030 0.000 0.807 222 D CB 0.295 41.120 40.800 0.040 0.000 1.084 222 D HN 0.815 nan 8.370 nan 0.000 0.510 223 E N 0.054 120.288 120.200 0.057 0.000 2.363 223 E HA 0.378 4.729 4.350 0.002 0.000 0.281 223 E C -1.500 175.127 176.600 0.044 0.000 0.953 223 E CA -0.690 55.752 56.400 0.070 0.000 0.778 223 E CB 1.780 31.567 29.700 0.145 0.000 1.220 223 E HN -0.131 nan 8.360 nan 0.000 0.431 224 K N 2.044 122.455 120.400 0.018 0.000 2.324 224 K HA 0.571 4.892 4.320 0.002 0.000 0.253 224 K C -0.929 175.670 176.600 -0.001 0.000 0.932 224 K CA -0.872 55.413 56.287 -0.004 0.000 0.799 224 K CB 2.200 34.677 32.500 -0.038 0.000 1.154 224 K HN 0.346 nan 8.250 nan 0.000 0.425 225 V N -1.530 118.379 119.914 -0.008 0.000 2.962 225 V HA 0.853 4.974 4.120 0.002 0.000 0.313 225 V C -0.126 175.972 176.094 0.006 0.000 1.099 225 V CA -0.883 61.404 62.300 -0.021 0.000 0.971 225 V CB 1.780 33.543 31.823 -0.099 0.000 1.028 225 V HN 0.798 nan 8.190 nan 0.000 0.430 226 G N 0.699 109.499 108.800 -0.000 0.000 2.441 226 G HA2 0.632 4.593 3.960 0.002 0.000 0.334 226 G HA3 0.632 4.593 3.960 0.002 0.000 0.334 226 G C -0.141 174.777 174.900 0.031 0.000 1.161 226 G CA -0.804 44.313 45.100 0.027 0.000 0.935 226 G HN 0.892 nan 8.290 nan 0.000 0.488 227 L N -0.140 121.122 121.223 0.066 0.000 2.701 227 L HA 0.339 4.680 4.340 0.002 0.000 0.238 227 L C 0.968 177.858 176.870 0.033 0.000 1.106 227 L CA 0.215 55.084 54.840 0.048 0.000 0.898 227 L CB 0.827 42.938 42.059 0.086 0.000 1.188 227 L HN 0.499 nan 8.230 nan 0.000 0.508 228 S N -1.157 114.575 115.700 0.053 0.000 2.570 228 S HA 0.336 4.807 4.470 0.002 0.000 0.270 228 S C -0.097 174.512 174.600 0.015 0.000 1.149 228 S CA -0.636 57.572 58.200 0.014 0.000 0.837 228 S CB 1.311 64.557 63.200 0.077 0.000 1.124 228 S HN 0.028 nan 8.310 nan 0.000 0.465 229 N N 0.838 119.438 118.700 -0.166 0.000 2.515 229 N HA 0.117 4.858 4.740 0.002 0.000 0.185 229 N C -0.569 174.984 175.510 0.072 0.000 1.109 229 N CA 0.667 53.637 53.050 -0.133 0.000 0.903 229 N CB -0.111 38.211 38.487 -0.274 0.000 0.969 229 N HN 0.582 nan 8.380 nan 0.000 0.450 230 Y N 0.561 121.007 120.300 0.242 0.000 2.419 230 Y HA 0.429 4.980 4.550 0.002 0.000 0.328 230 Y C -2.039 173.869 175.900 0.012 0.000 1.162 230 Y CA -2.787 55.388 58.100 0.125 0.000 1.174 230 Y CB 0.634 39.108 38.460 0.023 0.000 1.228 230 Y HN -0.156 nan 8.280 nan 0.000 0.473 231 P HA 0.148 nan 4.420 nan 0.000 0.271 231 P C -1.005 176.247 177.300 -0.081 0.000 1.216 231 P CA 0.048 62.896 63.100 -0.420 0.000 0.771 231 P CB 0.602 31.892 31.700 -0.684 0.000 0.864 232 L N 1.559 122.782 121.223 -0.000 0.000 2.334 232 L HA 0.372 4.713 4.340 0.002 0.000 0.276 232 L C 0.573 177.449 176.870 0.010 0.000 1.014 232 L CA -0.815 54.044 54.840 0.031 0.000 0.815 232 L CB 1.627 43.733 42.059 0.078 0.000 1.268 232 L HN 0.268 nan 8.230 nan 0.000 0.428 233 S N 1.024 116.722 115.700 -0.004 0.000 2.563 233 S HA 0.072 4.544 4.470 0.002 0.000 0.284 233 S C 1.232 175.837 174.600 0.007 0.000 1.331 233 S CA 0.136 58.331 58.200 -0.009 0.000 1.047 233 S CB 1.499 64.685 63.200 -0.023 0.000 0.859 233 S HN 0.780 nan 8.310 nan 0.000 0.514 234 A N 3.206 126.029 122.820 0.004 0.000 1.917 234 A HA -0.166 4.155 4.320 0.002 0.000 0.219 234 A C 2.376 179.962 177.584 0.003 0.000 1.182 234 A CA 2.198 54.240 52.037 0.008 0.000 0.633 234 A CB -1.292 17.703 19.000 -0.007 0.000 0.819 234 A HN 0.948 nan 8.150 nan 0.000 0.448 235 S N -0.492 115.200 115.700 -0.013 0.000 2.382 235 S HA -0.131 4.341 4.470 0.002 0.000 0.228 235 S C 1.737 176.334 174.600 -0.004 0.000 1.027 235 S CA 1.525 59.712 58.200 -0.022 0.000 0.991 235 S CB -0.941 62.231 63.200 -0.046 0.000 0.823 235 S HN 0.279 nan 8.310 nan 0.000 0.469 236 V N 2.494 122.409 119.914 0.002 0.000 2.358 236 V HA -0.041 4.080 4.120 0.002 0.000 0.246 236 V C 3.158 179.278 176.094 0.043 0.000 1.047 236 V CA 1.500 63.808 62.300 0.014 0.000 1.035 236 V CB -1.497 30.333 31.823 0.012 0.000 0.658 236 V HN 0.665 nan 8.190 nan 0.000 0.452 237 A N -0.849 122.005 122.820 0.058 0.000 1.902 237 A HA -0.270 4.051 4.320 0.002 0.000 0.217 237 A C 2.377 180.030 177.584 0.116 0.000 1.181 237 A CA 2.267 54.362 52.037 0.096 0.000 0.623 237 A CB -1.174 17.884 19.000 0.098 0.000 0.818 237 A HN 0.586 nan 8.150 nan 0.000 0.443 238 C N -1.317 118.026 119.300 0.071 0.000 2.413 238 C HA -0.086 4.375 4.460 0.002 0.000 0.276 238 C C 3.296 178.343 174.990 0.095 0.000 1.248 238 C CA 1.450 60.508 59.018 0.067 0.000 1.742 238 C CB -1.201 26.552 27.740 0.021 0.000 2.017 238 C HN 0.682 nan 8.230 nan 0.000 0.481 239 S N 0.063 115.802 115.700 0.065 0.000 2.356 239 S HA -0.179 4.292 4.470 0.002 0.000 0.223 239 S C 1.925 176.579 174.600 0.091 0.000 1.032 239 S CA 1.526 59.763 58.200 0.060 0.000 1.005 239 S CB -0.210 63.003 63.200 0.021 0.000 0.867 239 S HN 0.643 nan 8.310 nan 0.000 0.449 240 K N -0.554 119.899 120.400 0.088 0.000 2.057 240 K HA -0.067 4.254 4.320 0.002 0.000 0.207 240 K C 1.851 178.508 176.600 0.095 0.000 1.049 240 K CA 1.569 57.906 56.287 0.083 0.000 0.931 240 K CB -0.358 32.179 32.500 0.062 0.000 0.714 240 K HN 0.402 nan 8.250 nan 0.000 0.440 241 F N 1.064 121.022 119.950 0.014 0.000 2.146 241 F HA -0.257 4.272 4.527 0.002 0.000 0.298 241 F C 2.390 178.169 175.800 -0.035 0.000 1.096 241 F CA 1.011 59.000 58.000 -0.019 0.000 1.275 241 F CB -0.085 38.899 39.000 -0.027 0.000 1.008 241 F HN 0.055 nan 8.300 nan 0.000 0.480 242 C N -0.702 118.718 119.300 0.201 0.000 2.413 242 C HA -0.248 4.214 4.460 0.002 0.000 0.276 242 C C 2.858 177.876 174.990 0.047 0.000 1.236 242 C CA 1.464 60.549 59.018 0.111 0.000 1.735 242 C CB -1.471 26.329 27.740 0.100 0.000 2.031 242 C HN 0.529 nan 8.230 nan 0.000 0.474 243 H N 0.589 119.645 119.070 -0.023 0.000 2.352 243 H HA -0.122 4.435 4.556 0.002 0.000 0.299 243 H C 2.357 177.624 175.328 -0.103 0.000 1.097 243 H CA 2.108 58.127 56.048 -0.048 0.000 1.311 243 H CB -0.522 29.218 29.762 -0.037 0.000 1.377 243 H HN 0.493 nan 8.280 nan 0.000 0.504 244 G N -0.147 108.551 108.800 -0.170 0.000 2.408 244 G HA2 -0.168 3.794 3.960 0.002 0.000 0.217 244 G HA3 -0.168 3.794 3.960 0.002 0.000 0.217 244 G C 1.922 176.594 174.900 -0.379 0.000 1.150 244 G CA 0.842 45.764 45.100 -0.297 0.000 0.776 244 G HN 0.557 nan 8.290 nan 0.000 0.542 245 A N 0.800 123.384 122.820 -0.392 0.000 1.929 245 A HA 0.084 4.405 4.320 0.002 0.000 0.216 245 A C 2.112 179.442 177.584 -0.422 0.000 1.176 245 A CA 1.746 53.436 52.037 -0.579 0.000 0.628 245 A CB -0.289 18.379 19.000 -0.554 0.000 0.816 245 A HN 0.418 nan 8.150 nan 0.000 0.444 246 E N -0.061 120.006 120.200 -0.222 0.000 2.110 246 E HA -0.196 4.155 4.350 0.002 0.000 0.193 246 E C 1.445 177.966 176.600 -0.132 0.000 0.988 246 E CA 1.297 57.633 56.400 -0.106 0.000 0.804 246 E CB -0.153 29.493 29.700 -0.090 0.000 0.745 246 E HN 0.549 nan 8.360 nan 0.000 0.458 247 D N 0.162 120.410 120.400 -0.253 0.000 2.084 247 D HA -0.120 4.522 4.640 0.002 0.000 0.194 247 D C 1.859 178.086 176.300 -0.121 0.000 0.990 247 D CA 1.500 55.376 54.000 -0.208 0.000 0.826 247 D CB -0.270 40.364 40.800 -0.277 0.000 0.971 247 D HN 0.178 nan 8.370 nan 0.000 0.453 248 A N -0.114 122.596 122.820 -0.184 0.000 1.972 248 A HA -0.140 4.181 4.320 0.002 0.000 0.219 248 A C 1.180 178.822 177.584 0.096 0.000 1.169 248 A CA 0.885 52.846 52.037 -0.127 0.000 0.635 248 A CB -0.618 18.201 19.000 -0.302 0.000 0.810 248 A HN 0.295 nan 8.150 nan 0.000 0.446 249 W N 0.081 121.366 121.300 -0.025 0.000 3.239 249 W HA 0.279 4.940 4.660 0.002 0.000 0.368 249 W C -0.018 176.492 176.519 -0.016 0.000 1.154 249 W CA -0.741 56.597 57.345 -0.012 0.000 1.860 249 W CB -0.916 28.545 29.460 0.001 0.000 1.094 249 W HN 0.452 nan 8.180 nan 0.000 0.643 250 N N 0.703 119.496 118.700 0.155 0.000 2.740 250 N HA -0.219 4.522 4.740 0.002 0.000 0.248 250 N C -0.126 175.430 175.510 0.076 0.000 1.062 250 N CA 1.087 54.186 53.050 0.083 0.000 0.704 250 N CB -1.922 36.607 38.487 0.070 0.000 0.968 250 N HN 0.226 nan 8.380 nan 0.000 0.547 251 I N 0.000 120.618 120.570 0.080 0.000 2.984 251 I HA 0.000 4.171 4.170 0.002 0.000 0.288 251 I CA 0.000 61.342 61.300 0.070 0.000 1.566 251 I CB 0.000 38.061 38.000 0.102 0.000 1.214 251 I HN 0.000 nan 8.210 nan 0.000 0.494