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 3k75_1_C DATA FIRST_RESID 2 DATA SEQUENCE PEIRLRHVVS CSSQDSTHCA ENLLKADXXR KWRAAKAGEK TISVVLQLEK DATA SEQUENCE EEQIHSVDIG NDGSAFVEVL VGSSAGGAGE QDYEVLLVTS SFMSPSESRS DATA SEQUENCE GSNPNRVRMF GPDKLVRAAA EKRWDRVKIV CSQPYSKDSP FGLSFVRFHS DATA SEQUENCE P 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.445 177.300 0.242 0.000 1.155 2 P CA 0.000 63.181 63.100 0.135 0.000 0.800 2 P CB 0.000 31.757 31.700 0.095 0.000 0.726 3 E N 2.796 123.160 120.200 0.272 0.000 2.417 3 E HA 0.132 4.482 4.350 0.000 0.000 0.261 3 E C -0.294 176.400 176.600 0.157 0.000 1.000 3 E CA -0.202 56.367 56.400 0.281 0.000 0.919 3 E CB 0.684 30.516 29.700 0.220 0.000 0.955 3 E HN 0.403 nan 8.360 nan 0.000 0.455 4 I N 6.133 126.783 120.570 0.134 0.000 2.363 4 I HA 0.093 4.263 4.170 0.000 0.000 0.292 4 I C 0.752 176.927 176.117 0.096 0.000 1.075 4 I CA -0.073 61.294 61.300 0.111 0.000 1.333 4 I CB 0.344 38.414 38.000 0.117 0.000 1.415 4 I HN 0.327 nan 8.210 nan 0.000 0.502 5 R N 6.382 126.924 120.500 0.071 0.000 2.590 5 R HA 0.400 4.741 4.340 0.000 0.000 0.274 5 R C -0.749 175.576 176.300 0.041 0.000 1.061 5 R CA -0.374 55.762 56.100 0.059 0.000 1.081 5 R CB 0.556 30.884 30.300 0.048 0.000 0.984 5 R HN 0.527 nan 8.270 nan 0.000 0.448 6 L N 3.367 124.615 121.223 0.042 0.000 2.295 6 L HA 0.331 4.671 4.340 0.000 0.000 0.285 6 L C 1.515 178.385 176.870 -0.001 0.000 1.035 6 L CA -0.705 54.140 54.840 0.008 0.000 0.806 6 L CB 1.434 43.511 42.059 0.031 0.000 1.214 6 L HN 0.525 nan 8.230 nan 0.000 0.426 7 R N 1.740 122.211 120.500 -0.047 0.000 2.054 7 R HA 0.120 4.460 4.340 0.000 0.000 0.223 7 R C 0.288 176.632 176.300 0.075 0.000 1.176 7 R CA 1.025 57.137 56.100 0.020 0.000 0.934 7 R CB -0.082 30.226 30.300 0.013 0.000 0.828 7 R HN 0.743 nan 8.270 nan 0.000 0.441 8 H N -2.649 116.413 119.070 -0.014 0.000 3.017 8 H HA 0.314 4.870 4.556 0.000 0.000 0.346 8 H C -0.979 174.323 175.328 -0.042 0.000 1.286 8 H CA -0.905 55.128 56.048 -0.024 0.000 1.120 8 H CB 0.936 30.686 29.762 -0.019 0.000 1.860 8 H HN -0.183 nan 8.280 nan 0.000 0.542 9 V N 2.181 122.135 119.914 0.067 0.000 2.432 9 V HA 0.005 4.125 4.120 0.000 0.000 0.271 9 V C 1.482 177.615 176.094 0.065 0.000 1.046 9 V CA -0.099 62.190 62.300 -0.019 0.000 0.945 9 V CB 0.990 32.766 31.823 -0.079 0.000 0.992 9 V HN 0.698 nan 8.190 nan 0.000 0.471 10 V N 4.119 124.052 119.914 0.033 0.000 2.599 10 V HA 0.143 4.263 4.120 0.000 0.000 0.245 10 V C 0.931 177.037 176.094 0.021 0.000 1.046 10 V CA 1.703 64.048 62.300 0.074 0.000 1.065 10 V CB 0.890 32.754 31.823 0.068 0.000 0.703 10 V HN 0.982 nan 8.190 nan 0.000 0.464 11 S N -1.573 114.112 115.700 -0.025 0.000 2.596 11 S HA 0.618 5.088 4.470 0.000 0.000 0.270 11 S C -1.208 173.345 174.600 -0.079 0.000 1.155 11 S CA -0.218 57.962 58.200 -0.034 0.000 0.827 11 S CB 1.508 64.698 63.200 -0.016 0.000 1.130 11 S HN 0.566 nan 8.310 nan 0.000 0.467 12 C N 2.105 121.375 119.300 -0.050 0.000 2.947 12 C HA 0.637 5.097 4.460 0.000 0.000 0.401 12 C C 1.430 176.438 174.990 0.029 0.000 1.019 12 C CA 0.238 59.228 59.018 -0.046 0.000 1.230 12 C CB 0.648 28.338 27.740 -0.083 0.000 1.644 12 C HN 1.339 nan 8.230 nan 0.000 0.523 13 S N 2.781 118.523 115.700 0.070 0.000 2.406 13 S HA 0.101 4.571 4.470 0.000 0.000 0.228 13 S C 0.613 175.268 174.600 0.092 0.000 1.020 13 S CA 1.088 59.333 58.200 0.075 0.000 0.965 13 S CB -0.014 63.234 63.200 0.080 0.000 0.798 13 S HN 1.382 nan 8.310 nan 0.000 0.488 14 S N 1.122 116.914 115.700 0.154 0.000 2.652 14 S HA 0.430 4.901 4.470 0.000 0.000 0.273 14 S C -1.594 173.156 174.600 0.250 0.000 1.172 14 S CA -0.812 57.465 58.200 0.128 0.000 1.009 14 S CB 1.144 64.371 63.200 0.045 0.000 1.094 14 S HN 0.657 nan 8.310 nan 0.000 0.471 15 Q N 2.584 122.505 119.800 0.201 0.000 2.372 15 Q HA 0.551 4.891 4.340 0.000 0.000 0.273 15 Q C -1.418 174.657 176.000 0.125 0.000 1.078 15 Q CA -1.019 54.949 55.803 0.275 0.000 0.806 15 Q CB 1.638 30.552 28.738 0.294 0.000 1.332 15 Q HN 0.477 nan 8.270 nan 0.000 0.435 16 D N 0.950 121.415 120.400 0.108 0.000 2.372 16 D HA 0.023 4.663 4.640 0.000 0.000 0.243 16 D C 1.062 177.398 176.300 0.059 0.000 1.121 16 D CA 0.469 54.508 54.000 0.065 0.000 0.898 16 D CB 1.424 42.277 40.800 0.088 0.000 1.202 16 D HN 0.651 nan 8.370 nan 0.000 0.428 17 S N 1.601 117.311 115.700 0.018 0.000 2.374 17 S HA -0.280 4.191 4.470 0.000 0.000 0.227 17 S C 1.787 176.370 174.600 -0.028 0.000 1.037 17 S CA 2.011 60.211 58.200 -0.002 0.000 1.024 17 S CB -0.988 62.204 63.200 -0.013 0.000 0.861 17 S HN 0.704 nan 8.310 nan 0.000 0.456 18 T N -1.684 112.815 114.554 -0.091 0.000 3.021 18 T HA 0.093 4.443 4.350 0.000 0.000 0.245 18 T C 0.855 175.437 174.700 -0.197 0.000 1.028 18 T CA 0.327 62.316 62.100 -0.186 0.000 1.139 18 T CB -0.618 68.057 68.868 -0.322 0.000 0.884 18 T HN 0.506 nan 8.240 nan 0.000 0.457 19 H N 2.729 121.821 119.070 0.036 0.000 2.799 19 H HA 0.386 4.942 4.556 0.000 0.000 0.225 19 H C 1.086 176.492 175.328 0.131 0.000 1.904 19 H CA -0.773 55.311 56.048 0.061 0.000 1.344 19 H CB -1.272 28.497 29.762 0.013 0.000 1.744 19 H HN 0.595 nan 8.280 nan 0.000 0.542 20 C N -1.211 118.209 119.300 0.199 0.000 2.644 20 C HA 0.638 5.098 4.460 0.000 0.000 0.330 20 C C 2.201 177.325 174.990 0.224 0.000 1.606 20 C CA -0.180 58.955 59.018 0.195 0.000 2.115 20 C CB 0.204 27.995 27.740 0.085 0.000 1.990 20 C HN 0.589 nan 8.230 nan 0.000 0.581 21 A N -0.633 122.204 122.820 0.028 0.000 1.970 21 A HA 0.037 4.357 4.320 0.000 0.000 0.216 21 A C 1.864 179.386 177.584 -0.104 0.000 1.170 21 A CA 1.325 53.211 52.037 -0.253 0.000 0.645 21 A CB -0.796 17.942 19.000 -0.436 0.000 0.816 21 A HN 0.913 nan 8.150 nan 0.000 0.447 22 E N 0.840 121.023 120.200 -0.028 0.000 2.401 22 E HA -0.115 4.236 4.350 0.000 0.000 0.199 22 E C 1.125 177.744 176.600 0.032 0.000 1.023 22 E CA 0.769 57.169 56.400 -0.000 0.000 0.859 22 E CB -0.221 29.487 29.700 0.013 0.000 0.780 22 E HN 0.531 nan 8.360 nan 0.000 0.523 23 N N -0.428 118.311 118.700 0.065 0.000 2.494 23 N HA -0.005 4.735 4.740 0.000 0.000 0.182 23 N C 1.159 176.734 175.510 0.107 0.000 1.076 23 N CA 0.378 53.487 53.050 0.098 0.000 0.908 23 N CB 0.104 38.679 38.487 0.147 0.000 0.967 23 N HN 0.241 nan 8.380 nan 0.000 0.449 24 L N -0.238 121.032 121.223 0.078 0.000 2.156 24 L HA -0.019 4.321 4.340 0.000 0.000 0.208 24 L C 1.084 178.001 176.870 0.078 0.000 1.095 24 L CA 0.495 55.385 54.840 0.083 0.000 0.770 24 L CB -0.158 41.904 42.059 0.005 0.000 0.914 24 L HN 0.106 nan 8.230 nan 0.000 0.439 25 L N -0.151 121.102 121.223 0.050 0.000 2.610 25 L HA 0.004 4.344 4.340 0.000 0.000 0.232 25 L C 0.506 177.410 176.870 0.056 0.000 1.149 25 L CA 1.142 56.013 54.840 0.051 0.000 0.872 25 L CB -1.244 40.837 42.059 0.038 0.000 0.992 25 L HN 0.194 nan 8.230 nan 0.000 0.447 26 K N 0.480 120.918 120.400 0.064 0.000 2.394 26 K HA 0.583 4.904 4.320 0.000 0.000 0.260 26 K C -0.091 176.545 176.600 0.059 0.000 0.967 26 K CA -0.334 55.986 56.287 0.055 0.000 0.855 26 K CB 2.091 34.623 32.500 0.053 0.000 1.101 26 K HN -0.037 nan 8.250 nan 0.000 0.433 27 A N 3.538 126.376 122.820 0.031 0.000 2.450 27 A HA 0.149 4.469 4.320 0.000 0.000 0.255 27 A C 0.326 177.907 177.584 -0.006 0.000 1.096 27 A CA 0.336 52.368 52.037 -0.009 0.000 0.778 27 A CB 0.027 18.995 19.000 -0.055 0.000 1.031 27 A HN 0.937 nan 8.150 nan 0.000 0.494 32 K N 0.867 121.394 120.400 0.211 0.000 2.156 32 K HA 0.360 4.680 4.320 0.000 0.000 0.250 32 K C -1.507 175.240 176.600 0.244 0.000 0.955 32 K CA -0.870 55.513 56.287 0.159 0.000 0.855 32 K CB 1.570 34.056 32.500 -0.022 0.000 1.101 32 K HN 0.078 nan 8.250 nan 0.000 0.434 33 W N 3.458 124.763 121.300 0.008 0.000 2.429 33 W HA 0.384 5.044 4.660 0.000 0.000 0.314 33 W C -0.938 175.540 176.519 -0.067 0.000 1.062 33 W CA -0.622 56.721 57.345 -0.002 0.000 1.211 33 W CB 0.852 30.305 29.460 -0.011 0.000 1.305 33 W HN 0.463 nan 8.180 nan 0.000 0.476 34 R N 4.148 124.423 120.500 -0.375 0.000 2.740 34 R HA 0.723 5.063 4.340 0.000 0.000 0.273 34 R C -0.442 175.549 176.300 -0.516 0.000 0.998 34 R CA -1.121 54.639 56.100 -0.568 0.000 0.900 34 R CB 1.902 32.011 30.300 -0.319 0.000 1.223 34 R HN 0.586 nan 8.270 nan 0.000 0.466 35 A N 0.756 123.162 122.820 -0.690 0.000 2.386 35 A HA 0.468 4.788 4.320 0.000 0.000 0.246 35 A C 0.867 178.292 177.584 -0.265 0.000 1.089 35 A CA 0.549 52.267 52.037 -0.533 0.000 0.790 35 A CB 0.471 18.943 19.000 -0.879 0.000 1.042 35 A HN 0.890 nan 8.150 nan 0.000 0.497 36 A N 0.304 123.035 122.820 -0.148 0.000 1.887 36 A HA 0.080 4.400 4.320 0.000 0.000 0.212 36 A C 1.891 179.439 177.584 -0.061 0.000 1.198 36 A CA 1.016 53.013 52.037 -0.067 0.000 0.628 36 A CB -0.242 18.745 19.000 -0.022 0.000 0.847 36 A HN 0.662 nan 8.150 nan 0.000 0.449 37 K N -1.244 119.122 120.400 -0.057 0.000 2.243 37 K HA 0.267 4.587 4.320 0.000 0.000 0.201 37 K C 1.320 177.907 176.600 -0.021 0.000 1.051 37 K CA 1.008 57.280 56.287 -0.025 0.000 0.970 37 K CB -0.035 32.464 32.500 -0.002 0.000 0.755 37 K HN 0.844 nan 8.250 nan 0.000 0.465 38 A N -0.479 122.308 122.820 -0.054 0.000 3.995 38 A HA -0.218 4.102 4.320 0.000 0.000 0.247 38 A C 1.663 179.306 177.584 0.099 0.000 0.802 38 A CA 1.870 53.897 52.037 -0.017 0.000 1.413 38 A CB -2.259 16.735 19.000 -0.010 0.000 1.038 38 A HN 0.447 nan 8.150 nan 0.000 0.728 39 G N -1.702 107.148 108.800 0.083 0.000 2.583 39 G HA2 0.333 4.293 3.960 0.000 0.000 0.215 39 G HA3 0.333 4.293 3.960 0.000 0.000 0.215 39 G C 0.629 175.630 174.900 0.167 0.000 1.481 39 G CA 1.643 46.803 45.100 0.099 0.000 0.948 39 G HN 1.578 nan 8.290 nan 0.000 0.511 40 E N -1.709 118.561 120.200 0.116 0.000 3.374 40 E HA -0.344 4.006 4.350 0.000 0.000 0.319 40 E C 1.182 177.851 176.600 0.114 0.000 1.492 40 E CA 2.367 58.854 56.400 0.145 0.000 1.899 40 E CB -0.760 29.078 29.700 0.230 0.000 1.894 40 E HN 0.581 nan 8.360 nan 0.000 0.484 41 K N -3.876 116.620 120.400 0.161 0.000 2.804 41 K HA 0.104 4.425 4.320 0.000 0.000 0.187 41 K C -1.034 175.490 176.600 -0.127 0.000 2.305 41 K CA 0.629 56.854 56.287 -0.103 0.000 1.426 41 K CB 0.337 32.777 32.500 -0.099 0.000 2.580 41 K HN 0.275 nan 8.250 nan 0.000 0.527 42 T N 2.927 117.527 114.554 0.077 0.000 2.809 42 T HA 0.560 4.910 4.350 0.000 0.000 0.284 42 T C -0.387 174.438 174.700 0.208 0.000 0.992 42 T CA -0.706 61.465 62.100 0.118 0.000 0.957 42 T CB 1.020 69.913 68.868 0.042 0.000 0.942 42 T HN 0.346 nan 8.240 nan 0.000 0.439 43 I N -0.112 120.618 120.570 0.267 0.000 2.982 43 I HA 0.948 5.118 4.170 0.000 0.000 0.312 43 I C -0.191 176.099 176.117 0.288 0.000 1.041 43 I CA -0.807 60.616 61.300 0.205 0.000 1.053 43 I CB 2.160 40.181 38.000 0.036 0.000 1.248 43 I HN 0.508 nan 8.210 nan 0.000 0.471 44 S N 1.830 117.745 115.700 0.358 0.000 2.541 44 S HA 0.716 5.186 4.470 0.000 0.000 0.271 44 S C -1.614 173.062 174.600 0.127 0.000 1.133 44 S CA -0.544 57.806 58.200 0.251 0.000 0.876 44 S CB 2.104 65.348 63.200 0.074 0.000 1.105 44 S HN 0.751 nan 8.310 nan 0.000 0.470 45 V N 4.625 124.473 119.914 -0.110 0.000 2.653 45 V HA 0.534 4.654 4.120 0.000 0.000 0.298 45 V C -1.300 174.629 176.094 -0.274 0.000 1.097 45 V CA -0.390 61.685 62.300 -0.375 0.000 0.908 45 V CB 1.609 32.800 31.823 -1.053 0.000 1.024 45 V HN 0.749 nan 8.190 nan 0.000 0.435 46 V N 8.021 127.812 119.914 -0.206 0.000 2.406 46 V HA 0.457 4.577 4.120 0.000 0.000 0.272 46 V C -0.173 175.838 176.094 -0.139 0.000 1.043 46 V CA -0.378 61.829 62.300 -0.155 0.000 0.915 46 V CB 1.251 33.023 31.823 -0.086 0.000 0.988 46 V HN 0.648 nan 8.190 nan 0.000 0.466 47 L N 4.810 125.951 121.223 -0.137 0.000 2.287 47 L HA 0.507 4.847 4.340 0.000 0.000 0.287 47 L C 0.040 176.804 176.870 -0.176 0.000 1.022 47 L CA 0.076 54.825 54.840 -0.152 0.000 0.814 47 L CB 1.610 43.594 42.059 -0.125 0.000 1.217 47 L HN 0.723 nan 8.230 nan 0.000 0.420 48 Q N 3.020 122.656 119.800 -0.274 0.000 2.317 48 Q HA 0.726 5.066 4.340 0.000 0.000 0.229 48 Q C -1.427 174.346 176.000 -0.378 0.000 0.984 48 Q CA -0.257 55.325 55.803 -0.368 0.000 0.911 48 Q CB 1.384 29.747 28.738 -0.625 0.000 1.217 48 Q HN 0.465 nan 8.270 nan 0.000 0.501 49 L N 1.680 122.748 121.223 -0.257 0.000 2.753 49 L HA 0.283 4.624 4.340 0.000 0.000 0.259 49 L C -0.046 176.779 176.870 -0.075 0.000 0.958 49 L CA 0.285 55.030 54.840 -0.159 0.000 0.955 49 L CB 1.486 43.477 42.059 -0.114 0.000 1.317 49 L HN 0.957 nan 8.230 nan 0.000 0.436 50 E N 1.896 122.083 120.200 -0.023 0.000 2.233 50 E HA -0.214 4.136 4.350 0.000 0.000 0.199 50 E C 0.112 176.716 176.600 0.006 0.000 1.004 50 E CA 1.130 57.542 56.400 0.020 0.000 0.819 50 E CB 0.337 30.070 29.700 0.056 0.000 0.738 50 E HN 0.557 nan 8.360 nan 0.000 0.478 51 K N 1.731 122.131 120.400 -0.000 0.000 2.253 51 K HA 0.051 4.371 4.320 0.000 0.000 0.277 51 K C -0.531 176.068 176.600 -0.002 0.000 1.053 51 K CA -0.307 55.981 56.287 0.002 0.000 0.892 51 K CB 0.749 33.254 32.500 0.009 0.000 1.102 51 K HN -0.080 nan 8.250 nan 0.000 0.469 52 E N 4.660 124.859 120.200 -0.002 0.000 2.283 52 E HA 0.157 4.507 4.350 0.000 0.000 0.278 52 E C -1.107 175.497 176.600 0.007 0.000 1.027 52 E CA -0.561 55.842 56.400 0.003 0.000 0.843 52 E CB 0.995 30.689 29.700 -0.011 0.000 1.062 52 E HN 0.724 nan 8.360 nan 0.000 0.401 53 E N 2.593 122.810 120.200 0.029 0.000 2.388 53 E HA 0.092 4.442 4.350 0.000 0.000 0.280 53 E C -1.242 175.407 176.600 0.083 0.000 1.019 53 E CA -1.105 55.318 56.400 0.039 0.000 0.806 53 E CB 0.739 30.465 29.700 0.043 0.000 1.246 53 E HN 0.684 nan 8.360 nan 0.000 0.443 54 Q N 1.918 121.770 119.800 0.087 0.000 2.340 54 Q HA 0.454 4.794 4.340 0.000 0.000 0.249 54 Q C -0.534 175.575 176.000 0.182 0.000 0.957 54 Q CA -0.360 55.531 55.803 0.148 0.000 0.882 54 Q CB 0.897 29.705 28.738 0.115 0.000 1.235 54 Q HN 0.512 nan 8.270 nan 0.000 0.439 55 I N 1.969 122.674 120.570 0.226 0.000 2.336 55 I HA 0.130 4.300 4.170 0.000 0.000 0.292 55 I C 0.301 176.580 176.117 0.270 0.000 0.991 55 I CA -0.671 60.775 61.300 0.245 0.000 1.227 55 I CB 1.173 39.317 38.000 0.240 0.000 1.366 55 I HN 0.836 nan 8.210 nan 0.000 0.466 56 H N 4.023 123.208 119.070 0.191 0.000 2.451 56 H HA 0.150 4.706 4.556 0.000 0.000 0.294 56 H C 0.555 175.996 175.328 0.190 0.000 1.028 56 H CA 0.868 57.017 56.048 0.169 0.000 1.349 56 H CB 0.599 30.449 29.762 0.147 0.000 1.444 56 H HN 0.674 nan 8.280 nan 0.000 0.538 57 S N -1.004 114.854 115.700 0.264 0.000 2.671 57 S HA 0.651 5.121 4.470 0.000 0.000 0.277 57 S C -1.487 173.284 174.600 0.284 0.000 1.165 57 S CA -0.665 57.675 58.200 0.232 0.000 0.822 57 S CB 2.295 65.653 63.200 0.263 0.000 1.150 57 S HN -0.022 nan 8.310 nan 0.000 0.479 58 V N 1.407 121.481 119.914 0.266 0.000 2.733 58 V HA 0.531 4.651 4.120 0.000 0.000 0.306 58 V C -1.814 174.428 176.094 0.247 0.000 1.084 58 V CA -0.679 61.706 62.300 0.142 0.000 0.905 58 V CB 2.058 33.915 31.823 0.057 0.000 1.010 58 V HN 0.973 nan 8.190 nan 0.000 0.424 59 D N 4.484 124.957 120.400 0.122 0.000 2.391 59 D HA 0.684 5.325 4.640 0.000 0.000 0.245 59 D C -0.627 175.721 176.300 0.080 0.000 1.069 59 D CA -0.059 54.076 54.000 0.225 0.000 0.831 59 D CB 2.371 43.383 40.800 0.354 0.000 1.204 59 D HN 0.370 nan 8.370 nan 0.000 0.503 60 I N 1.019 121.630 120.570 0.069 0.000 2.447 60 I HA 0.430 4.600 4.170 0.000 0.000 0.287 60 I C 0.420 176.252 176.117 -0.476 0.000 1.023 60 I CA -0.964 60.216 61.300 -0.199 0.000 1.083 60 I CB 2.272 40.342 38.000 0.117 0.000 1.245 60 I HN 0.292 nan 8.210 nan 0.000 0.434 61 G N 4.072 112.134 108.800 -1.230 0.000 2.347 61 G HA2 0.298 4.258 3.960 0.000 0.000 0.314 61 G HA3 0.298 4.258 3.960 0.000 0.000 0.314 61 G C -0.668 173.938 174.900 -0.490 0.000 1.126 61 G CA -0.319 44.171 45.100 -1.016 0.000 0.929 61 G HN 0.547 nan 8.290 nan 0.000 0.441 62 N N 0.788 119.322 118.700 -0.275 0.000 2.495 62 N HA 0.377 5.117 4.740 0.000 0.000 0.280 62 N C -0.945 174.481 175.510 -0.139 0.000 1.168 62 N CA -0.730 52.153 53.050 -0.278 0.000 0.978 62 N CB 1.996 40.354 38.487 -0.216 0.000 1.191 62 N HN 0.347 nan 8.380 nan 0.000 0.497 63 D N 0.446 120.759 120.400 -0.145 0.000 3.060 63 D HA 0.356 4.996 4.640 0.000 0.000 0.326 63 D C 0.291 176.540 176.300 -0.085 0.000 1.253 63 D CA 0.443 54.381 54.000 -0.104 0.000 0.737 63 D CB -0.632 40.090 40.800 -0.130 0.000 1.260 63 D HN 0.739 nan 8.370 nan 0.000 0.542 64 G N 0.267 109.038 108.800 -0.049 0.000 2.201 64 G HA2 -0.210 3.750 3.960 0.000 0.000 0.212 64 G HA3 -0.210 3.750 3.960 0.000 0.000 0.212 64 G C 0.396 175.297 174.900 0.002 0.000 0.994 64 G CA 0.030 45.126 45.100 -0.006 0.000 0.644 64 G HN 0.412 nan 8.290 nan 0.000 0.508 65 S N 0.660 116.339 115.700 -0.036 0.000 2.528 65 S HA 0.592 5.062 4.470 0.000 0.000 0.277 65 S C 1.478 176.007 174.600 -0.118 0.000 1.297 65 S CA 0.434 58.586 58.200 -0.081 0.000 1.052 65 S CB 1.655 64.799 63.200 -0.094 0.000 0.917 65 S HN 1.268 nan 8.310 nan 0.000 0.492 66 A N 2.773 125.473 122.820 -0.201 0.000 2.016 66 A HA 0.330 4.650 4.320 0.000 0.000 0.217 66 A C 0.092 177.241 177.584 -0.725 0.000 1.162 66 A CA 0.911 52.712 52.037 -0.393 0.000 0.662 66 A CB -0.134 18.690 19.000 -0.293 0.000 0.812 66 A HN 0.627 nan 8.150 nan 0.000 0.450 67 F N -2.552 117.444 119.950 0.076 0.000 2.631 67 F HA 0.562 5.089 4.527 0.000 0.000 0.308 67 F C -0.788 175.041 175.800 0.048 0.000 1.097 67 F CA -1.086 56.986 58.000 0.121 0.000 0.952 67 F CB 2.259 41.295 39.000 0.059 0.000 1.307 67 F HN -0.266 nan 8.300 nan 0.000 0.450 68 V N 1.372 121.472 119.914 0.309 0.000 2.532 68 V HA 0.352 4.472 4.120 0.000 0.000 0.294 68 V C -0.879 175.270 176.094 0.092 0.000 1.036 68 V CA -0.782 61.573 62.300 0.093 0.000 0.876 68 V CB 1.619 33.339 31.823 -0.171 0.000 1.012 68 V HN 0.783 nan 8.190 nan 0.000 0.432 69 E N 3.845 124.069 120.200 0.039 0.000 2.133 69 E HA 0.624 4.975 4.350 0.000 0.000 0.274 69 E C -1.326 175.253 176.600 -0.034 0.000 0.930 69 E CA -0.497 55.895 56.400 -0.012 0.000 0.770 69 E CB 1.983 31.671 29.700 -0.020 0.000 1.104 69 E HN 0.498 nan 8.360 nan 0.000 0.403 70 V N 5.468 125.343 119.914 -0.065 0.000 2.439 70 V HA 0.363 4.483 4.120 0.000 0.000 0.282 70 V C -0.379 175.675 176.094 -0.067 0.000 1.039 70 V CA -0.708 61.570 62.300 -0.036 0.000 0.913 70 V CB 1.188 33.012 31.823 0.000 0.000 0.983 70 V HN 0.571 nan 8.190 nan 0.000 0.460 71 L N 5.433 126.605 121.223 -0.086 0.000 2.401 71 L HA 0.817 5.157 4.340 0.000 0.000 0.266 71 L C -0.699 176.098 176.870 -0.121 0.000 0.991 71 L CA -0.403 54.361 54.840 -0.126 0.000 0.818 71 L CB 2.079 44.042 42.059 -0.160 0.000 1.321 71 L HN 0.479 nan 8.230 nan 0.000 0.413 72 V N 3.060 122.865 119.914 -0.182 0.000 2.962 72 V HA 1.044 5.165 4.120 0.000 0.000 0.313 72 V C -0.380 175.481 176.094 -0.389 0.000 1.099 72 V CA 0.381 62.476 62.300 -0.341 0.000 0.971 72 V CB 1.998 33.324 31.823 -0.827 0.000 1.028 72 V HN 1.015 nan 8.190 nan 0.000 0.430 73 G N 2.294 110.937 108.800 -0.262 0.000 2.559 73 G HA2 0.539 4.499 3.960 0.000 0.000 0.291 73 G HA3 0.539 4.499 3.960 0.000 0.000 0.291 73 G C -1.371 173.578 174.900 0.081 0.000 1.424 73 G CA -0.373 44.587 45.100 -0.234 0.000 0.786 73 G HN 0.839 nan 8.290 nan 0.000 0.485 74 S N -0.492 115.259 115.700 0.084 0.000 2.578 74 S HA 0.462 4.932 4.470 0.000 0.000 0.283 74 S C 1.456 176.032 174.600 -0.040 0.000 1.195 74 S CA 0.171 58.402 58.200 0.050 0.000 1.050 74 S CB 1.700 64.909 63.200 0.016 0.000 1.012 74 S HN 0.894 nan 8.310 nan 0.000 0.511 75 S N 1.878 117.569 115.700 -0.016 0.000 2.368 75 S HA 0.014 4.485 4.470 0.000 0.000 0.225 75 S C 0.826 175.415 174.600 -0.018 0.000 1.030 75 S CA 1.043 59.235 58.200 -0.014 0.000 0.999 75 S CB -0.245 62.956 63.200 0.001 0.000 0.844 75 S HN 0.853 nan 8.310 nan 0.000 0.459 76 A N -1.063 121.744 122.820 -0.022 0.000 2.248 76 A HA 0.613 4.933 4.320 0.000 0.000 0.316 76 A C 1.270 178.835 177.584 -0.031 0.000 1.101 76 A CA -0.049 51.974 52.037 -0.023 0.000 0.875 76 A CB -0.177 18.810 19.000 -0.022 0.000 1.207 76 A HN 1.388 nan 8.150 nan 0.000 0.504 77 G N -1.499 107.285 108.800 -0.026 0.000 2.168 77 G HA2 0.354 4.315 3.960 0.000 0.000 0.257 77 G HA3 0.354 4.315 3.960 0.000 0.000 0.257 77 G C 1.282 176.167 174.900 -0.026 0.000 0.997 77 G CA 0.872 45.956 45.100 -0.027 0.000 0.708 77 G HN 2.996 nan 8.290 nan 0.000 0.520 78 G N -2.378 106.406 108.800 -0.027 0.000 3.313 78 G HA2 0.536 4.497 3.960 0.000 0.000 0.659 78 G HA3 0.536 4.497 3.960 0.000 0.000 0.659 78 G C 0.136 175.004 174.900 -0.052 0.000 1.286 78 G CA 0.810 45.894 45.100 -0.027 0.000 1.077 78 G HN 1.910 nan 8.290 nan 0.000 0.551 79 A N 1.357 124.158 122.820 -0.032 0.000 2.508 79 A HA 0.777 5.097 4.320 0.000 0.000 0.250 79 A C 1.585 179.192 177.584 0.038 0.000 1.208 79 A CA 1.349 53.364 52.037 -0.038 0.000 0.960 79 A CB 0.074 19.075 19.000 0.002 0.000 1.099 79 A HN 2.174 nan 8.150 nan 0.000 0.542 80 G N -0.721 108.109 108.800 0.049 0.000 2.590 80 G HA2 0.193 4.153 3.960 0.000 0.000 0.276 80 G HA3 0.193 4.153 3.960 0.000 0.000 0.276 80 G C 0.670 175.706 174.900 0.227 0.000 1.337 80 G CA 0.357 45.522 45.100 0.108 0.000 1.030 80 G HN 0.341 nan 8.290 nan 0.000 0.534 81 E N -0.792 119.522 120.200 0.189 0.000 2.072 81 E HA -0.131 4.219 4.350 0.000 0.000 0.191 81 E C 2.423 179.173 176.600 0.251 0.000 0.985 81 E CA 0.932 57.461 56.400 0.214 0.000 0.801 81 E CB -0.018 29.724 29.700 0.071 0.000 0.750 81 E HN 0.598 nan 8.360 nan 0.000 0.452 82 Q N 0.232 120.116 119.800 0.140 0.000 2.541 82 Q HA -0.057 4.283 4.340 0.000 0.000 0.215 82 Q C 0.018 176.075 176.000 0.095 0.000 0.977 82 Q CA 0.427 56.291 55.803 0.102 0.000 0.934 82 Q CB 0.281 29.054 28.738 0.058 0.000 0.988 82 Q HN 0.167 nan 8.270 nan 0.000 0.521 83 D N 0.061 120.515 120.400 0.090 0.000 3.168 83 D HA 0.097 4.737 4.640 0.000 0.000 0.255 83 D C -1.100 175.058 176.300 -0.236 0.000 1.314 83 D CA 0.231 54.203 54.000 -0.047 0.000 0.900 83 D CB 0.088 40.822 40.800 -0.110 0.000 1.072 83 D HN 0.152 nan 8.370 nan 0.000 0.487 84 Y N 0.109 120.404 120.300 -0.009 0.000 2.433 84 Y HA 0.245 4.796 4.550 0.000 0.000 0.337 84 Y C -0.081 175.749 175.900 -0.116 0.000 1.026 84 Y CA -0.992 57.057 58.100 -0.085 0.000 1.037 84 Y CB 2.093 40.494 38.460 -0.098 0.000 1.245 84 Y HN -0.206 nan 8.280 nan 0.000 0.443 85 E N 1.603 121.732 120.200 -0.118 0.000 2.171 85 E HA 0.527 4.877 4.350 0.000 0.000 0.271 85 E C -1.297 175.177 176.600 -0.211 0.000 0.916 85 E CA -0.689 55.632 56.400 -0.131 0.000 0.774 85 E CB 1.680 31.339 29.700 -0.068 0.000 1.128 85 E HN 0.386 nan 8.360 nan 0.000 0.403 86 V N 5.591 125.443 119.914 -0.103 0.000 2.529 86 V HA -0.040 4.080 4.120 0.000 0.000 0.292 86 V C 0.898 176.923 176.094 -0.115 0.000 1.028 86 V CA 0.305 62.544 62.300 -0.102 0.000 1.074 86 V CB 0.802 32.591 31.823 -0.056 0.000 0.958 86 V HN 0.703 nan 8.190 nan 0.000 0.481 87 L N 5.928 127.070 121.223 -0.134 0.000 2.262 87 L HA 0.438 4.779 4.340 0.000 0.000 0.197 87 L C 0.369 177.203 176.870 -0.060 0.000 1.073 87 L CA 1.266 56.047 54.840 -0.098 0.000 0.800 87 L CB 0.242 42.230 42.059 -0.119 0.000 0.987 87 L HN 0.523 nan 8.230 nan 0.000 0.470 88 L N 0.012 121.181 121.223 -0.091 0.000 2.341 88 L HA 0.502 4.842 4.340 0.000 0.000 0.278 88 L C -0.500 176.296 176.870 -0.123 0.000 1.005 88 L CA -0.591 54.163 54.840 -0.142 0.000 0.818 88 L CB 1.456 43.343 42.059 -0.286 0.000 1.259 88 L HN -0.106 nan 8.230 nan 0.000 0.418 89 V N 4.508 124.367 119.914 -0.091 0.000 2.924 89 V HA 0.233 4.353 4.120 0.000 0.000 0.305 89 V C 0.425 176.491 176.094 -0.047 0.000 1.073 89 V CA -0.142 62.126 62.300 -0.053 0.000 1.098 89 V CB 1.251 33.062 31.823 -0.020 0.000 1.000 89 V HN 0.962 nan 8.190 nan 0.000 0.484 90 T N 5.819 120.355 114.554 -0.031 0.000 2.708 90 T HA 0.068 4.418 4.350 0.000 0.000 0.271 90 T C 0.140 174.895 174.700 0.091 0.000 0.985 90 T CA 0.411 62.514 62.100 0.004 0.000 1.229 90 T CB -0.360 68.461 68.868 -0.079 0.000 0.934 90 T HN 0.819 nan 8.240 nan 0.000 0.522 91 S N 2.348 118.165 115.700 0.194 0.000 2.638 91 S HA 0.673 5.144 4.470 0.000 0.000 0.298 91 S C 0.184 175.074 174.600 0.483 0.000 1.111 91 S CA -1.055 57.314 58.200 0.282 0.000 1.027 91 S CB 1.600 64.950 63.200 0.250 0.000 1.064 91 S HN 0.793 nan 8.310 nan 0.000 0.525 92 S N 0.458 116.339 115.700 0.303 0.000 2.473 92 S HA 0.623 5.093 4.470 0.000 0.000 0.307 92 S C -0.693 173.878 174.600 -0.048 0.000 1.094 92 S CA -0.704 57.633 58.200 0.228 0.000 1.070 92 S CB 0.207 63.524 63.200 0.196 0.000 1.019 92 S HN 0.582 nan 8.310 nan 0.000 0.480 93 F N 2.549 122.444 119.950 -0.092 0.000 2.661 93 F HA 0.459 4.987 4.527 0.000 0.000 0.306 93 F C 0.457 176.188 175.800 -0.114 0.000 1.094 93 F CA -0.581 57.378 58.000 -0.068 0.000 1.254 93 F CB 0.456 39.429 39.000 -0.046 0.000 1.040 93 F HN 0.692 nan 8.300 nan 0.000 0.562 94 M N -0.889 118.681 119.600 -0.049 0.000 2.525 94 M HA 0.261 4.742 4.480 0.000 0.000 0.286 94 M C -0.870 175.306 176.300 -0.207 0.000 1.019 94 M CA -0.834 54.405 55.300 -0.102 0.000 0.865 94 M CB 0.928 33.492 32.600 -0.060 0.000 1.851 94 M HN -0.092 nan 8.290 nan 0.000 0.544 95 S N 1.175 116.756 115.700 -0.197 0.000 2.600 95 S HA 0.502 4.972 4.470 0.000 0.000 0.265 95 S C -2.097 172.247 174.600 -0.428 0.000 1.325 95 S CA -0.589 57.448 58.200 -0.272 0.000 1.002 95 S CB 0.367 63.456 63.200 -0.186 0.000 0.921 95 S HN 0.667 nan 8.310 nan 0.000 0.554 96 P HA -0.109 nan 4.420 nan 0.000 0.217 96 P C 1.208 178.245 177.300 -0.437 0.000 1.158 96 P CA 1.620 64.098 63.100 -1.036 0.000 0.887 96 P CB -0.192 31.018 31.700 -0.816 0.000 0.792 97 S N -1.366 114.173 115.700 -0.268 0.000 2.603 97 S HA -0.007 4.463 4.470 0.000 0.000 0.220 97 S C 1.559 176.092 174.600 -0.112 0.000 0.967 97 S CA 0.509 58.622 58.200 -0.146 0.000 0.920 97 S CB -0.501 62.634 63.200 -0.108 0.000 0.773 97 S HN 0.332 nan 8.310 nan 0.000 0.529 98 E N 0.923 121.043 120.200 -0.132 0.000 2.140 98 E HA 0.057 4.407 4.350 0.000 0.000 0.191 98 E C 1.900 178.457 176.600 -0.071 0.000 0.973 98 E CA 0.437 56.783 56.400 -0.089 0.000 0.829 98 E CB 0.018 29.665 29.700 -0.090 0.000 0.781 98 E HN 0.264 nan 8.360 nan 0.000 0.466 99 S N 0.712 116.357 115.700 -0.091 0.000 2.368 99 S HA -0.122 4.348 4.470 0.000 0.000 0.225 99 S C 1.865 176.464 174.600 -0.002 0.000 1.030 99 S CA 0.976 59.159 58.200 -0.027 0.000 0.999 99 S CB -0.069 63.157 63.200 0.043 0.000 0.844 99 S HN 0.177 nan 8.310 nan 0.000 0.459 100 R N 0.926 121.416 120.500 -0.017 0.000 2.073 100 R HA -0.037 4.303 4.340 0.000 0.000 0.229 100 R C 2.650 178.944 176.300 -0.009 0.000 1.120 100 R CA 1.574 57.673 56.100 -0.001 0.000 0.967 100 R CB -0.362 29.932 30.300 -0.009 0.000 0.862 100 R HN 0.528 nan 8.270 nan 0.000 0.436 101 S N -1.148 114.537 115.700 -0.024 0.000 2.489 101 S HA 0.046 4.517 4.470 0.000 0.000 0.228 101 S C 1.502 176.092 174.600 -0.015 0.000 0.995 101 S CA 0.700 58.888 58.200 -0.020 0.000 0.934 101 S CB 0.503 63.686 63.200 -0.028 0.000 0.771 101 S HN 0.525 nan 8.310 nan 0.000 0.522 102 G N 1.281 110.072 108.800 -0.015 0.000 2.184 102 G HA2 -0.303 3.658 3.960 0.000 0.000 0.264 102 G HA3 -0.303 3.658 3.960 0.000 0.000 0.264 102 G C 0.209 175.101 174.900 -0.014 0.000 0.975 102 G CA 0.360 45.454 45.100 -0.011 0.000 0.642 102 G HN 1.358 nan 8.290 nan 0.000 0.536 103 S N 0.335 116.023 115.700 -0.019 0.000 2.584 103 S HA 0.531 5.001 4.470 0.000 0.000 0.273 103 S C 0.513 175.101 174.600 -0.019 0.000 1.311 103 S CA 0.219 58.409 58.200 -0.018 0.000 1.034 103 S CB 1.312 64.500 63.200 -0.020 0.000 0.939 103 S HN 0.959 nan 8.310 nan 0.000 0.513 104 N N 1.227 119.920 118.700 -0.011 0.000 2.648 104 N HA -0.086 4.654 4.740 0.000 0.000 0.265 104 N C -2.380 173.131 175.510 0.002 0.000 1.100 104 N CA 0.685 53.732 53.050 -0.005 0.000 0.715 104 N CB -0.976 37.502 38.487 -0.015 0.000 0.881 104 N HN 0.604 nan 8.380 nan 0.000 0.548 105 P HA 0.108 nan 4.420 nan 0.000 0.259 105 P C 0.099 177.407 177.300 0.013 0.000 1.233 105 P CA 0.667 63.769 63.100 0.003 0.000 0.827 105 P CB 0.359 32.053 31.700 -0.009 0.000 1.154 106 N N -0.088 118.629 118.700 0.028 0.000 2.275 106 N HA 0.109 4.850 4.740 0.000 0.000 0.236 106 N C -0.098 175.458 175.510 0.076 0.000 1.154 106 N CA -0.479 52.596 53.050 0.042 0.000 0.866 106 N CB 0.190 38.703 38.487 0.043 0.000 1.093 106 N HN 0.125 nan 8.380 nan 0.000 0.515 107 R N 0.485 121.045 120.500 0.100 0.000 2.537 107 R HA 0.236 4.577 4.340 0.000 0.000 0.280 107 R C -0.409 176.008 176.300 0.196 0.000 1.058 107 R CA -0.297 55.876 56.100 0.122 0.000 1.057 107 R CB 0.874 31.227 30.300 0.088 0.000 0.973 107 R HN -0.138 nan 8.270 nan 0.000 0.438 108 V N 4.323 124.326 119.914 0.148 0.000 2.350 108 V HA 0.343 4.464 4.120 0.000 0.000 0.285 108 V C -0.453 175.710 176.094 0.114 0.000 1.014 108 V CA -0.785 61.614 62.300 0.164 0.000 0.831 108 V CB 0.994 32.959 31.823 0.237 0.000 1.000 108 V HN 0.771 nan 8.190 nan 0.000 0.433 109 R N 5.031 125.618 120.500 0.146 0.000 2.540 109 R HA 0.621 4.961 4.340 0.000 0.000 0.287 109 R C -0.686 175.505 176.300 -0.181 0.000 0.980 109 R CA -0.808 55.207 56.100 -0.141 0.000 0.966 109 R CB 1.905 31.960 30.300 -0.409 0.000 1.106 109 R HN 0.685 nan 8.270 nan 0.000 0.480 110 M N 1.806 121.170 119.600 -0.394 0.000 2.423 110 M HA 0.396 4.876 4.480 0.000 0.000 0.335 110 M C -1.473 174.461 176.300 -0.610 0.000 1.177 110 M CA -0.001 55.144 55.300 -0.260 0.000 1.038 110 M CB 1.050 33.575 32.600 -0.125 0.000 1.641 110 M HN 0.435 nan 8.290 nan 0.000 0.455 111 F N 2.224 122.204 119.950 0.049 0.000 2.949 111 F HA 0.517 5.045 4.527 0.000 0.000 0.376 111 F C 0.607 176.423 175.800 0.026 0.000 1.205 111 F CA -0.902 57.116 58.000 0.031 0.000 1.155 111 F CB 0.895 39.917 39.000 0.037 0.000 1.495 111 F HN 0.646 nan 8.300 nan 0.000 0.551 112 G N 2.363 111.231 108.800 0.112 0.000 2.621 112 G HA2 0.282 4.242 3.960 0.000 0.000 0.271 112 G HA3 0.282 4.242 3.960 0.000 0.000 0.271 112 G C -1.496 173.398 174.900 -0.010 0.000 1.236 112 G CA -1.151 43.968 45.100 0.032 0.000 0.958 112 G HN 0.306 nan 8.290 nan 0.000 0.512 113 P HA -0.126 nan 4.420 nan 0.000 0.217 113 P C 0.663 177.945 177.300 -0.029 0.000 1.148 113 P CA 1.503 64.508 63.100 -0.158 0.000 0.828 113 P CB 0.106 31.628 31.700 -0.296 0.000 0.783 114 D N 0.039 120.435 120.400 -0.007 0.000 2.218 114 D HA -0.135 4.505 4.640 0.000 0.000 0.204 114 D C 1.736 178.065 176.300 0.047 0.000 0.976 114 D CA 1.078 55.091 54.000 0.022 0.000 0.853 114 D CB -0.408 40.405 40.800 0.021 0.000 0.939 114 D HN 0.244 nan 8.370 nan 0.000 0.481 115 K N -0.101 120.346 120.400 0.078 0.000 2.400 115 K HA 0.139 4.460 4.320 0.000 0.000 0.194 115 K C 0.573 177.238 176.600 0.109 0.000 1.033 115 K CA 0.119 56.490 56.287 0.140 0.000 1.021 115 K CB 0.542 33.216 32.500 0.290 0.000 0.808 115 K HN 0.251 nan 8.250 nan 0.000 0.505 116 L N 0.836 122.101 121.223 0.070 0.000 2.375 116 L HA 0.228 4.568 4.340 0.000 0.000 0.268 116 L C 0.478 177.371 176.870 0.039 0.000 1.058 116 L CA -0.938 53.929 54.840 0.045 0.000 0.803 116 L CB 1.323 43.411 42.059 0.048 0.000 1.212 116 L HN -0.323 nan 8.230 nan 0.000 0.451 117 V N 2.224 122.156 119.914 0.029 0.000 2.157 117 V HA 0.048 4.169 4.120 0.000 0.000 0.241 117 V C 1.483 177.611 176.094 0.057 0.000 1.349 117 V CA 0.163 62.483 62.300 0.035 0.000 1.319 117 V CB -0.736 31.099 31.823 0.021 0.000 1.421 117 V HN 0.651 nan 8.190 nan 0.000 0.501 118 R N 2.297 122.831 120.500 0.057 0.000 2.397 118 R HA -0.123 4.218 4.340 0.000 0.000 0.213 118 R C 2.173 178.522 176.300 0.081 0.000 1.102 118 R CA 1.039 57.181 56.100 0.070 0.000 1.040 118 R CB -0.107 30.227 30.300 0.057 0.000 0.844 118 R HN 0.782 nan 8.270 nan 0.000 0.478 119 A N 0.816 123.681 122.820 0.076 0.000 1.845 119 A HA -0.099 4.221 4.320 0.000 0.000 0.215 119 A C 2.117 179.777 177.584 0.128 0.000 1.195 119 A CA 1.708 53.795 52.037 0.083 0.000 0.616 119 A CB -0.509 18.533 19.000 0.070 0.000 0.832 119 A HN 0.370 nan 8.150 nan 0.000 0.443 120 A N -1.271 121.647 122.820 0.163 0.000 2.251 120 A HA 0.562 4.883 4.320 0.000 0.000 0.209 120 A C 1.756 179.560 177.584 0.367 0.000 1.187 120 A CA 0.996 53.217 52.037 0.306 0.000 0.823 120 A CB -0.446 18.711 19.000 0.262 0.000 0.846 120 A HN 0.967 nan 8.150 nan 0.000 0.486 121 A N -0.976 121.979 122.820 0.224 0.000 2.308 121 A HA 0.271 4.591 4.320 0.000 0.000 0.217 121 A C 1.304 179.006 177.584 0.197 0.000 1.216 121 A CA 0.250 52.417 52.037 0.217 0.000 0.864 121 A CB 0.061 19.139 19.000 0.130 0.000 0.902 121 A HN 0.229 nan 8.150 nan 0.000 0.499 122 E N 0.273 120.571 120.200 0.163 0.000 2.498 122 E HA 0.114 4.464 4.350 0.000 0.000 0.203 122 E C 0.167 176.802 176.600 0.058 0.000 1.013 122 E CA 0.253 56.717 56.400 0.107 0.000 0.927 122 E CB 0.347 30.092 29.700 0.076 0.000 1.012 122 E HN 0.619 nan 8.360 nan 0.000 0.482 123 K N 0.716 121.150 120.400 0.056 0.000 2.627 123 K HA 0.433 4.753 4.320 0.000 0.000 0.269 123 K C 0.454 176.936 176.600 -0.196 0.000 1.029 123 K CA -0.525 55.664 56.287 -0.163 0.000 1.026 123 K CB 0.724 32.974 32.500 -0.416 0.000 1.350 123 K HN -0.102 nan 8.250 nan 0.000 0.506 124 R N -0.785 119.402 120.500 -0.521 0.000 2.698 124 R HA 0.528 4.868 4.340 0.000 0.000 0.275 124 R C -1.551 174.377 176.300 -0.621 0.000 1.001 124 R CA -0.952 54.942 56.100 -0.344 0.000 0.896 124 R CB 0.944 31.164 30.300 -0.134 0.000 1.218 124 R HN 0.519 nan 8.270 nan 0.000 0.462 125 W N 0.333 121.606 121.300 -0.045 0.000 3.429 125 W HA 0.395 5.055 4.660 0.000 0.000 0.355 125 W C -0.005 176.464 176.519 -0.083 0.000 1.131 125 W CA -0.292 57.012 57.345 -0.069 0.000 1.031 125 W CB 0.534 29.948 29.460 -0.077 0.000 1.534 125 W HN 0.791 nan 8.180 nan 0.000 0.605 126 D N -1.879 118.620 120.400 0.166 0.000 2.345 126 D HA 0.141 4.781 4.640 0.000 0.000 0.290 126 D C 0.142 176.423 176.300 -0.031 0.000 1.107 126 D CA -0.099 53.919 54.000 0.030 0.000 0.836 126 D CB 0.193 40.997 40.800 0.007 0.000 1.406 126 D HN 0.119 nan 8.370 nan 0.000 0.532 127 R N 0.264 120.764 120.500 0.001 0.000 2.668 127 R HA 0.750 5.090 4.340 0.000 0.000 0.279 127 R C -1.134 175.136 176.300 -0.049 0.000 0.976 127 R CA -0.926 55.163 56.100 -0.019 0.000 0.978 127 R CB 2.833 33.174 30.300 0.069 0.000 1.133 127 R HN -0.121 nan 8.270 nan 0.000 0.484 128 V N 2.820 122.668 119.914 -0.109 0.000 2.488 128 V HA 0.163 4.283 4.120 0.000 0.000 0.293 128 V C -0.229 175.801 176.094 -0.108 0.000 1.027 128 V CA -0.879 61.323 62.300 -0.163 0.000 0.862 128 V CB 1.603 33.167 31.823 -0.432 0.000 1.008 128 V HN 0.634 nan 8.190 nan 0.000 0.428 129 K N 6.487 126.801 120.400 -0.144 0.000 2.278 129 K HA 0.394 4.714 4.320 0.000 0.000 0.289 129 K C -0.684 175.833 176.600 -0.138 0.000 1.080 129 K CA -0.152 55.977 56.287 -0.264 0.000 0.934 129 K CB 0.172 32.297 32.500 -0.625 0.000 1.093 129 K HN 0.647 nan 8.250 nan 0.000 0.459 130 I N 4.797 125.323 120.570 -0.074 0.000 2.331 130 I HA 0.184 4.354 4.170 0.000 0.000 0.292 130 I C -0.532 175.634 176.117 0.081 0.000 0.998 130 I CA -1.176 60.138 61.300 0.022 0.000 1.267 130 I CB 1.765 39.814 38.000 0.081 0.000 1.386 130 I HN 0.240 nan 8.210 nan 0.000 0.476 131 V N 5.715 125.673 119.914 0.074 0.000 2.378 131 V HA 0.321 4.441 4.120 0.000 0.000 0.288 131 V C -0.341 175.817 176.094 0.108 0.000 1.016 131 V CA -0.496 61.866 62.300 0.103 0.000 0.840 131 V CB 1.495 33.336 31.823 0.030 0.000 0.994 131 V HN 0.818 nan 8.190 nan 0.000 0.431 132 C N 3.597 122.981 119.300 0.139 0.000 2.382 132 C HA 0.787 5.247 4.460 0.000 0.000 0.327 132 C C 0.673 175.717 174.990 0.090 0.000 1.250 132 C CA -0.325 58.738 59.018 0.075 0.000 1.707 132 C CB 1.265 28.998 27.740 -0.011 0.000 2.272 132 C HN 0.899 nan 8.230 nan 0.000 0.506 133 S N 1.550 117.264 115.700 0.023 0.000 2.566 133 S HA 0.763 5.233 4.470 0.000 0.000 0.298 133 S C -0.803 173.574 174.600 -0.372 0.000 1.083 133 S CA -0.448 57.688 58.200 -0.106 0.000 0.978 133 S CB 1.705 64.952 63.200 0.079 0.000 1.073 133 S HN 0.730 nan 8.310 nan 0.000 0.491 134 Q N 1.669 121.034 119.800 -0.724 0.000 3.782 134 Q HA 0.267 4.608 4.340 0.000 0.000 0.173 134 Q C -2.784 172.798 176.000 -0.697 0.000 0.841 134 Q CA -0.848 54.487 55.803 -0.779 0.000 0.810 134 Q CB 1.031 29.086 28.738 -1.138 0.000 1.481 134 Q HN 0.346 nan 8.270 nan 0.000 0.465 135 P HA 0.114 nan 4.420 nan 0.000 0.261 135 P C -0.169 176.833 177.300 -0.495 0.000 1.268 135 P CA 0.324 63.084 63.100 -0.567 0.000 0.833 135 P CB 0.130 31.455 31.700 -0.626 0.000 1.231 136 Y N -0.888 119.341 120.300 -0.119 0.000 2.485 136 Y HA 0.377 4.928 4.550 0.000 0.000 0.260 136 Y C 0.825 176.685 175.900 -0.067 0.000 1.173 136 Y CA -0.081 57.971 58.100 -0.079 0.000 1.252 136 Y CB 0.370 38.780 38.460 -0.084 0.000 1.123 136 Y HN -0.150 nan 8.280 nan 0.000 0.524 137 S N -0.397 115.308 115.700 0.010 0.000 2.570 137 S HA 0.779 5.249 4.470 0.000 0.000 0.270 137 S C -0.775 173.838 174.600 0.021 0.000 1.149 137 S CA -0.964 57.250 58.200 0.024 0.000 0.837 137 S CB 1.604 64.826 63.200 0.037 0.000 1.124 137 S HN 0.085 nan 8.310 nan 0.000 0.465 138 K N 1.460 121.882 120.400 0.037 0.000 2.579 138 K HA 0.786 5.106 4.320 0.000 0.000 0.250 138 K C -1.202 175.425 176.600 0.044 0.000 0.952 138 K CA -0.599 55.718 56.287 0.050 0.000 0.857 138 K CB 0.751 33.271 32.500 0.034 0.000 1.123 138 K HN 0.776 nan 8.250 nan 0.000 0.433 139 D N 0.053 120.485 120.400 0.053 0.000 10.654 139 D HA 0.025 4.665 4.640 0.000 0.000 0.288 139 D C -0.607 175.716 176.300 0.038 0.000 3.052 139 D CA 1.135 55.154 54.000 0.033 0.000 2.890 139 D CB -0.475 40.338 40.800 0.022 0.000 1.195 139 D HN 1.290 nan 8.370 nan 0.000 0.895 140 S N 2.024 117.731 115.700 0.012 0.000 3.471 140 S HA -0.089 4.381 4.470 0.000 0.000 0.577 140 S C -2.213 172.396 174.600 0.015 0.000 0.626 140 S CA 0.096 58.294 58.200 -0.004 0.000 1.399 140 S CB 0.187 63.392 63.200 0.008 0.000 0.984 140 S HN 0.325 nan 8.310 nan 0.000 0.905 141 P HA 0.245 nan 4.420 nan 0.000 0.269 141 P C 0.755 177.645 177.300 -0.683 0.000 1.461 141 P CA 0.300 63.225 63.100 -0.292 0.000 0.809 141 P CB -1.155 30.351 31.700 -0.323 0.000 1.503 142 F N -3.082 116.757 119.950 -0.186 0.000 1.383 142 F HA -0.099 4.428 4.527 0.000 0.000 0.069 142 F C 0.704 176.286 175.800 -0.364 0.000 0.140 142 F CA 0.362 58.222 58.000 -0.232 0.000 0.290 142 F CB -1.606 37.276 39.000 -0.196 0.000 0.715 142 F HN 0.452 nan 8.300 nan 0.000 0.664 143 G N -0.226 108.441 108.800 -0.221 0.000 2.366 143 G HA2 0.422 4.382 3.960 0.000 0.000 0.190 143 G HA3 0.422 4.382 3.960 0.000 0.000 0.190 143 G C -1.881 172.833 174.900 -0.310 0.000 1.299 143 G CA -0.628 44.162 45.100 -0.516 0.000 1.056 143 G HN 1.184 nan 8.290 nan 0.000 0.468 144 L N 0.162 121.247 121.223 -0.230 0.000 2.388 144 L HA 0.555 4.895 4.340 0.000 0.000 0.264 144 L C 1.215 178.065 176.870 -0.034 0.000 0.998 144 L CA -0.812 53.959 54.840 -0.116 0.000 0.817 144 L CB 2.241 44.303 42.059 0.004 0.000 1.338 144 L HN 0.559 nan 8.230 nan 0.000 0.414 145 S N 1.350 117.022 115.700 -0.045 0.000 2.377 145 S HA 0.152 4.622 4.470 0.000 0.000 0.223 145 S C -0.145 174.603 174.600 0.245 0.000 1.030 145 S CA 1.055 59.314 58.200 0.097 0.000 0.970 145 S CB 0.111 63.408 63.200 0.161 0.000 0.830 145 S HN 0.546 nan 8.310 nan 0.000 0.473 146 F N -2.042 117.928 119.950 0.034 0.000 2.926 146 F HA 0.765 5.293 4.527 0.000 0.000 0.321 146 F C -1.407 174.398 175.800 0.008 0.000 1.168 146 F CA -1.316 56.706 58.000 0.037 0.000 0.890 146 F CB 1.357 40.374 39.000 0.030 0.000 1.357 146 F HN -0.201 nan 8.300 nan 0.000 0.468 147 V N 0.940 120.982 119.914 0.214 0.000 3.120 147 V HA 0.800 4.920 4.120 0.000 0.000 0.303 147 V C -1.670 174.468 176.094 0.072 0.000 1.238 147 V CA -0.689 61.595 62.300 -0.027 0.000 1.008 147 V CB 2.599 34.345 31.823 -0.129 0.000 1.064 147 V HN 0.991 nan 8.190 nan 0.000 0.434 148 R N 4.118 124.499 120.500 -0.199 0.000 2.584 148 R HA 0.599 4.939 4.340 0.000 0.000 0.276 148 R C -2.039 173.870 176.300 -0.651 0.000 1.046 148 R CA -0.406 55.543 56.100 -0.250 0.000 0.906 148 R CB 2.360 32.636 30.300 -0.041 0.000 1.215 148 R HN 0.609 nan 8.270 nan 0.000 0.449 149 F N 1.721 121.516 119.950 -0.258 0.000 2.508 149 F HA 0.525 5.052 4.527 0.000 0.000 0.325 149 F C 0.701 176.269 175.800 -0.386 0.000 1.090 149 F CA -0.713 57.143 58.000 -0.240 0.000 0.945 149 F CB 1.552 40.512 39.000 -0.066 0.000 1.156 149 F HN 0.261 nan 8.300 nan 0.000 0.463 150 H N -0.369 118.875 119.070 0.290 0.000 2.864 150 H HA 0.692 5.249 4.556 0.000 0.000 0.354 150 H C -0.703 174.758 175.328 0.222 0.000 1.208 150 H CA -0.906 55.273 56.048 0.218 0.000 1.191 150 H CB 1.917 31.792 29.762 0.188 0.000 1.889 150 H HN 0.610 nan 8.280 nan 0.000 0.574 151 S N 0.040 115.931 115.700 0.318 0.000 2.745 151 S HA 0.631 5.101 4.470 0.000 0.000 0.306 151 S C -2.747 171.927 174.600 0.123 0.000 1.137 151 S CA -1.425 56.906 58.200 0.218 0.000 0.900 151 S CB 2.127 65.412 63.200 0.142 0.000 1.176 151 S HN 0.256 nan 8.310 nan 0.000 0.520 152 P HA 0.000 nan 4.420 nan 0.000 0.216 152 P CA 0.000 62.965 63.100 -0.224 0.000 0.800 152 P CB 0.000 31.611 31.700 -0.149 0.000 0.726