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 1jd2_1_J DATA FIRST_RESID -1 DATA SEQUENCE MXDIILGIRV QDSVILASSK AVTRGISVLK DSDDKTRQLS PHTLMSFAGE DATA SEQUENCE AGDTVQFAEY IQANIQLYSI REDYELSPQA VSSFVRQELA KRSRRPYQVN DATA SEQUENCE VLIGGYKNKP ELYQIDYLGT KVELPYGAHG YSGFYTFSLL DHHYRPDMTT DATA SEQUENCE EEGLDLLKLC VQELEKRMPM DFKGVIVKIV DKDXGIRQVD DFQAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 M HA 0.000 nan 4.480 nan 0.000 0.227 -1 M C 0.000 176.347 176.300 0.078 0.000 1.140 -1 M CA 0.000 55.348 55.300 0.080 0.000 0.988 -1 M CB 0.000 32.618 32.600 0.029 0.000 1.302 2 I N 1.168 121.679 120.570 -0.098 0.000 2.359 2 I HA 0.357 4.527 4.170 -0.000 0.000 0.294 2 I C -0.602 175.460 176.117 -0.092 0.000 0.987 2 I CA -0.572 60.635 61.300 -0.156 0.000 1.225 2 I CB 1.165 38.922 38.000 -0.405 0.000 1.366 2 I HN 0.144 nan 8.210 nan 0.000 0.466 3 I N 7.788 128.335 120.570 -0.039 0.000 2.548 3 I HA 0.480 4.650 4.170 -0.000 0.000 0.287 3 I C -0.489 175.643 176.117 0.025 0.000 1.103 3 I CA -0.398 60.902 61.300 -0.000 0.000 1.049 3 I CB 1.645 39.686 38.000 0.069 0.000 1.232 3 I HN 0.408 nan 8.210 nan 0.000 0.429 4 L N 4.586 125.815 121.223 0.009 0.000 2.350 4 L HA 0.970 5.310 4.340 -0.000 0.000 0.260 4 L C 0.063 176.951 176.870 0.030 0.000 1.015 4 L CA -0.671 54.190 54.840 0.036 0.000 0.821 4 L CB 2.809 44.882 42.059 0.024 0.000 1.370 4 L HN 0.681 nan 8.230 nan 0.000 0.416 5 G N 1.140 109.971 108.800 0.051 0.000 2.733 5 G HA2 0.710 4.670 3.960 -0.000 0.000 0.297 5 G HA3 0.710 4.670 3.960 -0.000 0.000 0.297 5 G C -2.302 172.628 174.900 0.050 0.000 1.422 5 G CA -0.359 44.761 45.100 0.034 0.000 0.942 5 G HN 0.389 nan 8.290 nan 0.000 0.510 6 I N 0.201 120.797 120.570 0.043 0.000 2.649 6 I HA 0.631 4.801 4.170 -0.000 0.000 0.289 6 I C -0.472 175.679 176.117 0.057 0.000 1.222 6 I CA -1.032 60.311 61.300 0.073 0.000 1.046 6 I CB 2.092 40.160 38.000 0.114 0.000 1.272 6 I HN 0.638 nan 8.210 nan 0.000 0.425 7 R N 7.716 128.240 120.500 0.039 0.000 2.295 7 R HA 0.788 5.128 4.340 -0.000 0.000 0.324 7 R C -0.777 175.606 176.300 0.138 0.000 0.968 7 R CA -0.537 55.581 56.100 0.030 0.000 0.837 7 R CB 1.373 31.637 30.300 -0.061 0.000 1.133 7 R HN 0.595 nan 8.270 nan 0.000 0.450 8 V N 1.818 121.791 119.914 0.099 0.000 4.813 8 V HA 0.274 4.394 4.120 -0.000 0.000 0.275 8 V C 1.198 177.314 176.094 0.036 0.000 1.377 8 V CA 0.012 62.373 62.300 0.101 0.000 0.774 8 V CB 0.609 32.475 31.823 0.071 0.000 1.308 8 V HN 0.945 nan 8.190 nan 0.000 0.426 9 Q N -0.728 119.076 119.800 0.007 0.000 2.089 9 Q HA -0.039 4.301 4.340 -0.000 0.000 0.195 9 Q C 0.818 176.795 176.000 -0.040 0.000 0.963 9 Q CA 1.751 57.543 55.803 -0.018 0.000 0.834 9 Q CB 0.158 28.886 28.738 -0.017 0.000 0.906 9 Q HN 0.876 nan 8.270 nan 0.000 0.452 10 D N 0.289 120.682 120.400 -0.011 0.000 2.593 10 D HA 0.189 4.829 4.640 -0.000 0.000 0.241 10 D C -0.841 175.479 176.300 0.033 0.000 1.257 10 D CA 0.274 54.275 54.000 0.003 0.000 0.828 10 D CB 0.989 41.835 40.800 0.077 0.000 1.049 10 D HN 0.230 nan 8.370 nan 0.000 0.490 11 S N -2.083 113.609 115.700 -0.013 0.000 2.683 11 S HA 0.459 4.929 4.470 -0.000 0.000 0.264 11 S C -1.373 173.238 174.600 0.019 0.000 1.066 11 S CA -0.855 57.369 58.200 0.039 0.000 0.846 11 S CB 1.710 64.969 63.200 0.100 0.000 1.114 11 S HN -0.177 nan 8.310 nan 0.000 0.476 12 V N 1.175 121.116 119.914 0.045 0.000 2.638 12 V HA 0.599 4.719 4.120 -0.000 0.000 0.306 12 V C -0.936 175.182 176.094 0.041 0.000 1.052 12 V CA -0.588 61.731 62.300 0.032 0.000 0.885 12 V CB 1.557 33.392 31.823 0.021 0.000 0.999 12 V HN 0.843 nan 8.190 nan 0.000 0.424 13 I N 5.442 126.032 120.570 0.033 0.000 2.433 13 I HA 0.547 4.717 4.170 -0.000 0.000 0.292 13 I C -0.881 175.237 176.117 0.002 0.000 1.001 13 I CA -0.593 60.719 61.300 0.019 0.000 1.119 13 I CB 1.844 39.858 38.000 0.023 0.000 1.289 13 I HN 0.288 nan 8.210 nan 0.000 0.438 14 L N 5.345 126.556 121.223 -0.019 0.000 2.365 14 L HA 0.801 5.141 4.340 -0.000 0.000 0.273 14 L C -0.273 176.551 176.870 -0.076 0.000 1.000 14 L CA -0.642 54.179 54.840 -0.031 0.000 0.819 14 L CB 2.014 44.062 42.059 -0.018 0.000 1.284 14 L HN 0.669 nan 8.230 nan 0.000 0.418 15 A N 1.951 124.719 122.820 -0.086 0.000 2.355 15 A HA 0.920 5.240 4.320 -0.000 0.000 0.324 15 A C -0.683 176.844 177.584 -0.095 0.000 1.117 15 A CA -0.485 51.473 52.037 -0.132 0.000 0.785 15 A CB 1.771 20.677 19.000 -0.158 0.000 1.254 15 A HN 0.592 nan 8.150 nan 0.000 0.453 16 S N 0.633 116.279 115.700 -0.089 0.000 2.592 16 S HA 0.436 4.906 4.470 -0.000 0.000 0.275 16 S C -0.309 174.280 174.600 -0.018 0.000 1.169 16 S CA -0.570 57.586 58.200 -0.074 0.000 0.958 16 S CB 1.478 64.609 63.200 -0.114 0.000 1.095 16 S HN 1.191 nan 8.310 nan 0.000 0.471 17 S N 2.498 118.205 115.700 0.011 0.000 2.554 17 S HA 0.085 4.555 4.470 -0.000 0.000 0.290 17 S C 0.409 175.071 174.600 0.103 0.000 1.309 17 S CA -0.255 58.034 58.200 0.147 0.000 1.047 17 S CB 0.301 63.581 63.200 0.133 0.000 0.828 17 S HN 0.704 nan 8.310 nan 0.000 0.509 18 K N 0.676 121.156 120.400 0.133 0.000 2.493 18 K HA 0.348 4.668 4.320 -0.000 0.000 0.207 18 K C 0.077 176.719 176.600 0.070 0.000 1.033 18 K CA -0.064 56.267 56.287 0.073 0.000 1.161 18 K CB 0.395 32.929 32.500 0.057 0.000 0.873 18 K HN 0.704 nan 8.250 nan 0.000 0.491 19 A N 0.692 123.567 122.820 0.092 0.000 2.374 19 A HA 0.613 4.933 4.320 -0.000 0.000 0.317 19 A C -0.721 176.906 177.584 0.072 0.000 1.094 19 A CA -0.579 51.505 52.037 0.079 0.000 0.765 19 A CB 1.505 20.560 19.000 0.093 0.000 1.268 19 A HN 0.007 nan 8.150 nan 0.000 0.438 20 V N 2.245 122.195 119.914 0.059 0.000 2.380 20 V HA 0.466 4.586 4.120 -0.000 0.000 0.286 20 V C -0.160 175.964 176.094 0.050 0.000 1.015 20 V CA -0.291 62.043 62.300 0.057 0.000 0.834 20 V CB 1.352 33.208 31.823 0.054 0.000 1.009 20 V HN 0.958 nan 8.190 nan 0.000 0.428 21 T N 5.375 119.960 114.554 0.052 0.000 2.895 21 T HA 0.664 5.014 4.350 -0.000 0.000 0.283 21 T C -0.343 174.381 174.700 0.040 0.000 1.014 21 T CA -0.781 61.346 62.100 0.045 0.000 1.037 21 T CB 1.407 70.306 68.868 0.052 0.000 1.006 21 T HN 0.369 nan 8.240 nan 0.000 0.468 22 R N 1.604 122.124 120.500 0.033 0.000 2.500 22 R HA 0.549 4.889 4.340 -0.000 0.000 0.299 22 R C 0.913 177.228 176.300 0.024 0.000 1.038 22 R CA -0.095 56.022 56.100 0.028 0.000 0.903 22 R CB 0.861 31.177 30.300 0.026 0.000 1.177 22 R HN 1.006 nan 8.270 nan 0.000 0.455 23 G N 3.338 112.152 108.800 0.024 0.000 2.686 23 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.329 23 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.329 23 G C 0.853 175.766 174.900 0.022 0.000 1.187 23 G CA 0.653 45.766 45.100 0.021 0.000 0.965 23 G HN 0.575 nan 8.290 nan 0.000 0.549 24 I N 1.340 121.921 120.570 0.018 0.000 3.427 24 I HA 0.320 4.490 4.170 -0.000 0.000 0.288 24 I C 0.566 176.693 176.117 0.017 0.000 1.249 24 I CA 1.143 62.453 61.300 0.017 0.000 1.421 24 I CB -0.021 37.987 38.000 0.013 0.000 1.086 24 I HN 0.333 nan 8.210 nan 0.000 0.448 25 S N -0.181 115.530 115.700 0.019 0.000 2.648 25 S HA 0.473 4.943 4.470 -0.000 0.000 0.305 25 S C -0.532 174.081 174.600 0.023 0.000 1.094 25 S CA -0.553 57.658 58.200 0.018 0.000 0.983 25 S CB 2.487 65.697 63.200 0.016 0.000 1.101 25 S HN -0.116 nan 8.310 nan 0.000 0.514 26 V N 2.974 122.901 119.914 0.021 0.000 2.348 26 V HA 0.211 4.331 4.120 -0.000 0.000 0.270 26 V C 0.815 176.923 176.094 0.024 0.000 1.037 26 V CA -0.148 62.167 62.300 0.026 0.000 0.872 26 V CB 0.384 32.221 31.823 0.023 0.000 1.002 26 V HN 0.804 nan 8.190 nan 0.000 0.464 27 L N 3.395 124.635 121.223 0.027 0.000 2.179 27 L HA 0.186 4.526 4.340 -0.000 0.000 0.208 27 L C 1.099 177.985 176.870 0.026 0.000 1.096 27 L CA 1.095 55.950 54.840 0.026 0.000 0.779 27 L CB 0.014 42.090 42.059 0.028 0.000 0.922 27 L HN 0.505 nan 8.230 nan 0.000 0.443 28 K N 0.059 120.477 120.400 0.030 0.000 2.550 28 K HA 0.101 4.421 4.320 -0.000 0.000 0.252 28 K C -1.048 175.570 176.600 0.030 0.000 0.943 28 K CA -0.405 55.900 56.287 0.029 0.000 0.806 28 K CB 1.622 34.142 32.500 0.034 0.000 1.289 28 K HN -0.115 nan 8.250 nan 0.000 0.435 29 D N 1.122 121.536 120.400 0.024 0.000 2.388 29 D HA -0.001 4.639 4.640 -0.000 0.000 0.221 29 D C -0.111 176.203 176.300 0.024 0.000 1.133 29 D CA -0.103 53.910 54.000 0.021 0.000 0.831 29 D CB 0.357 41.162 40.800 0.009 0.000 0.962 29 D HN 0.285 nan 8.370 nan 0.000 0.502 30 S N -0.994 114.723 115.700 0.028 0.000 2.598 30 S HA 0.220 4.690 4.470 -0.000 0.000 0.209 30 S C -0.902 173.715 174.600 0.029 0.000 1.029 30 S CA -0.944 57.273 58.200 0.027 0.000 1.172 30 S CB 0.027 63.241 63.200 0.023 0.000 1.427 30 S HN -0.078 nan 8.310 nan 0.000 0.418 31 D N 1.882 122.301 120.400 0.032 0.000 2.210 31 D HA 0.402 5.042 4.640 -0.000 0.000 0.249 31 D C -0.992 175.315 176.300 0.012 0.000 1.078 31 D CA 0.309 54.329 54.000 0.032 0.000 0.875 31 D CB 1.240 42.066 40.800 0.043 0.000 1.175 31 D HN 0.262 nan 8.370 nan 0.000 0.440 32 D N 2.705 123.113 120.400 0.013 0.000 2.473 32 D HA 0.117 4.757 4.640 -0.000 0.000 0.226 32 D C -0.447 175.820 176.300 -0.055 0.000 1.089 32 D CA -0.397 53.593 54.000 -0.017 0.000 0.883 32 D CB 0.448 41.254 40.800 0.010 0.000 1.029 32 D HN 0.241 nan 8.370 nan 0.000 0.517 33 K N 1.940 122.226 120.400 -0.191 0.000 3.277 33 K HA 0.136 4.456 4.320 -0.000 0.000 0.280 33 K C 0.102 176.132 176.600 -0.951 0.000 1.182 33 K CA 0.075 56.025 56.287 -0.561 0.000 1.219 33 K CB 0.409 32.599 32.500 -0.518 0.000 1.373 33 K HN 0.156 nan 8.250 nan 0.000 0.392 34 T N -0.239 114.099 114.554 -0.359 0.000 2.853 34 T HA 0.433 4.783 4.350 -0.000 0.000 0.311 34 T C -1.653 173.142 174.700 0.160 0.000 1.307 34 T CA -0.924 61.099 62.100 -0.128 0.000 1.019 34 T CB 1.122 69.925 68.868 -0.107 0.000 1.264 34 T HN 0.064 nan 8.240 nan 0.000 0.497 35 R N 2.089 122.715 120.500 0.211 0.000 2.725 35 R HA 0.356 4.696 4.340 -0.000 0.000 0.277 35 R C -0.957 175.395 176.300 0.087 0.000 0.987 35 R CA -0.800 55.392 56.100 0.152 0.000 0.901 35 R CB 1.883 32.282 30.300 0.165 0.000 1.207 35 R HN 0.709 nan 8.270 nan 0.000 0.463 36 Q N 3.148 122.976 119.800 0.048 0.000 2.314 36 Q HA 0.213 4.553 4.340 -0.000 0.000 0.257 36 Q C 0.448 176.457 176.000 0.013 0.000 0.975 36 Q CA -0.119 55.699 55.803 0.024 0.000 0.933 36 Q CB 0.840 29.581 28.738 0.004 0.000 1.195 36 Q HN 0.612 nan 8.270 nan 0.000 0.426 37 L N 2.094 123.325 121.223 0.015 0.000 2.068 37 L HA 0.032 4.372 4.340 -0.000 0.000 0.204 37 L C 0.677 177.535 176.870 -0.021 0.000 1.076 37 L CA 0.614 55.449 54.840 -0.008 0.000 0.753 37 L CB -0.102 41.955 42.059 -0.004 0.000 0.910 37 L HN 0.636 nan 8.230 nan 0.000 0.439 38 S N -3.002 112.693 115.700 -0.010 0.000 2.550 38 S HA 0.345 4.815 4.470 -0.000 0.000 0.270 38 S C -2.375 172.216 174.600 -0.015 0.000 1.145 38 S CA -1.192 57.001 58.200 -0.011 0.000 0.852 38 S CB 1.527 64.722 63.200 -0.009 0.000 1.119 38 S HN -0.175 nan 8.310 nan 0.000 0.465 39 P HA -0.148 nan 4.420 nan 0.000 0.228 39 P C -0.058 177.036 177.300 -0.344 0.000 1.143 39 P CA 1.548 64.545 63.100 -0.172 0.000 0.771 39 P CB -0.478 31.114 31.700 -0.179 0.000 0.764 40 H N -3.322 115.743 119.070 -0.008 0.000 3.109 40 H HA 0.259 4.815 4.556 -0.000 0.000 0.248 40 H C -0.461 174.893 175.328 0.044 0.000 1.177 40 H CA -0.093 55.963 56.048 0.014 0.000 0.977 40 H CB 0.730 30.491 29.762 -0.002 0.000 2.165 40 H HN -0.132 nan 8.280 nan 0.000 0.693 41 T N 1.475 116.095 114.554 0.109 0.000 3.011 41 T HA 0.390 4.740 4.350 -0.000 0.000 0.303 41 T C -1.473 173.265 174.700 0.064 0.000 0.997 41 T CA -0.505 61.649 62.100 0.089 0.000 1.007 41 T CB 1.840 70.745 68.868 0.062 0.000 1.017 41 T HN 0.006 nan 8.240 nan 0.000 0.443 42 L N 3.702 124.970 121.223 0.075 0.000 2.362 42 L HA 0.831 5.171 4.340 -0.000 0.000 0.271 42 L C -0.964 175.959 176.870 0.088 0.000 1.002 42 L CA -0.755 54.126 54.840 0.068 0.000 0.818 42 L CB 1.843 43.934 42.059 0.054 0.000 1.298 42 L HN 0.766 nan 8.230 nan 0.000 0.420 43 M N 3.673 123.336 119.600 0.105 0.000 2.326 43 M HA 0.618 5.098 4.480 -0.000 0.000 0.306 43 M C -1.086 175.314 176.300 0.167 0.000 1.054 43 M CA -0.302 55.088 55.300 0.151 0.000 0.922 43 M CB 1.863 34.570 32.600 0.179 0.000 1.632 43 M HN 0.765 nan 8.290 nan 0.000 0.436 44 S N 3.788 119.556 115.700 0.114 0.000 2.578 44 S HA 0.912 5.382 4.470 -0.000 0.000 0.301 44 S C -0.845 173.795 174.600 0.068 0.000 1.091 44 S CA -0.641 57.518 58.200 -0.068 0.000 1.032 44 S CB 1.333 64.484 63.200 -0.081 0.000 1.064 44 S HN 0.639 nan 8.310 nan 0.000 0.508 45 F N -1.760 118.225 119.950 0.060 0.000 2.626 45 F HA 0.963 5.490 4.527 -0.000 0.000 0.311 45 F C -0.633 175.173 175.800 0.011 0.000 1.088 45 F CA -1.327 56.699 58.000 0.042 0.000 0.949 45 F CB 1.304 40.348 39.000 0.073 0.000 1.322 45 F HN 0.909 nan 8.300 nan 0.000 0.461 46 A N 0.821 123.750 122.820 0.181 0.000 2.517 46 A HA 0.959 5.279 4.320 -0.000 0.000 0.297 46 A C -0.448 177.157 177.584 0.036 0.000 1.050 46 A CA -0.077 52.012 52.037 0.086 0.000 0.694 46 A CB 1.253 20.257 19.000 0.007 0.000 1.277 46 A HN 2.205 nan 8.150 nan 0.000 0.400 47 G N 0.268 109.091 108.800 0.038 0.000 2.360 47 G HA2 0.484 4.444 3.960 -0.000 0.000 0.276 47 G HA3 0.484 4.444 3.960 -0.000 0.000 0.276 47 G C -0.924 173.968 174.900 -0.014 0.000 1.256 47 G CA -0.077 45.007 45.100 -0.027 0.000 0.890 47 G HN 1.086 nan 8.290 nan 0.000 0.486 48 E N 0.660 120.833 120.200 -0.045 0.000 2.415 48 E HA 0.533 4.883 4.350 -0.000 0.000 0.262 48 E C 1.547 178.152 176.600 0.008 0.000 1.038 48 E CA 1.092 57.474 56.400 -0.029 0.000 0.921 48 E CB 1.021 30.690 29.700 -0.051 0.000 0.950 48 E HN 1.297 nan 8.360 nan 0.000 0.438 49 A N 4.097 126.925 122.820 0.015 0.000 1.970 49 A HA -0.307 4.013 4.320 -0.000 0.000 0.227 49 A C 1.966 179.573 177.584 0.037 0.000 1.568 49 A CA 2.884 54.940 52.037 0.030 0.000 0.813 49 A CB -1.849 17.164 19.000 0.023 0.000 0.833 49 A HN 0.819 nan 8.150 nan 0.000 0.492 50 G N -1.644 107.175 108.800 0.032 0.000 2.394 50 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.214 50 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.214 50 G C 1.053 175.980 174.900 0.046 0.000 1.176 50 G CA 1.282 46.404 45.100 0.037 0.000 0.786 50 G HN 0.508 nan 8.290 nan 0.000 0.533 51 D N 0.120 120.561 120.400 0.068 0.000 2.170 51 D HA -0.145 4.495 4.640 -0.000 0.000 0.193 51 D C 2.475 178.802 176.300 0.045 0.000 1.004 51 D CA 1.572 55.651 54.000 0.131 0.000 0.860 51 D CB -0.557 40.319 40.800 0.128 0.000 0.931 51 D HN 0.231 nan 8.370 nan 0.000 0.448 52 T N -0.452 114.105 114.554 0.005 0.000 2.580 52 T HA -0.169 4.181 4.350 -0.000 0.000 0.265 52 T C 2.028 176.548 174.700 -0.299 0.000 1.063 52 T CA 1.707 63.774 62.100 -0.056 0.000 1.170 52 T CB -0.446 68.476 68.868 0.090 0.000 0.863 52 T HN -0.062 nan 8.240 nan 0.000 0.418 53 V N 1.643 121.434 119.914 -0.206 0.000 2.244 53 V HA -0.153 3.967 4.120 -0.000 0.000 0.244 53 V C 2.828 178.791 176.094 -0.220 0.000 1.042 53 V CA 1.628 63.760 62.300 -0.280 0.000 1.006 53 V CB -0.733 31.054 31.823 -0.061 0.000 0.641 53 V HN 0.424 nan 8.190 nan 0.000 0.446 54 Q N -0.727 119.021 119.800 -0.087 0.000 2.103 54 Q HA -0.297 4.043 4.340 -0.000 0.000 0.213 54 Q C 2.101 178.033 176.000 -0.113 0.000 1.008 54 Q CA 2.583 58.362 55.803 -0.040 0.000 0.879 54 Q CB -0.731 28.043 28.738 0.060 0.000 0.946 54 Q HN 0.705 nan 8.270 nan 0.000 0.413 55 F N 0.411 120.138 119.950 -0.372 0.000 2.075 55 F HA -0.183 4.344 4.527 -0.000 0.000 0.297 55 F C 2.210 177.821 175.800 -0.314 0.000 1.113 55 F CA 1.569 59.245 58.000 -0.540 0.000 1.218 55 F CB -0.256 38.336 39.000 -0.679 0.000 0.984 55 F HN 0.087 nan 8.300 nan 0.000 0.472 56 A N 0.165 122.729 122.820 -0.427 0.000 1.933 56 A HA -0.214 4.105 4.320 -0.000 0.000 0.218 56 A C 2.069 179.472 177.584 -0.302 0.000 1.175 56 A CA 1.930 53.695 52.037 -0.454 0.000 0.628 56 A CB -0.886 17.712 19.000 -0.670 0.000 0.814 56 A HN 0.592 nan 8.150 nan 0.000 0.444 57 E N -1.704 118.362 120.200 -0.222 0.000 2.106 57 E HA -0.206 4.144 4.350 -0.000 0.000 0.192 57 E C 1.842 178.389 176.600 -0.087 0.000 0.984 57 E CA 1.359 57.693 56.400 -0.112 0.000 0.806 57 E CB -0.316 29.348 29.700 -0.060 0.000 0.750 57 E HN 0.823 nan 8.360 nan 0.000 0.458 58 Y N 1.696 121.845 120.300 -0.252 0.000 2.145 58 Y HA -0.239 4.311 4.550 -0.000 0.000 0.286 58 Y C 2.048 177.825 175.900 -0.206 0.000 1.145 58 Y CA 1.297 59.269 58.100 -0.213 0.000 1.148 58 Y CB -0.117 38.186 38.460 -0.261 0.000 0.981 58 Y HN -0.062 nan 8.280 nan 0.000 0.507 59 I N 0.997 121.348 120.570 -0.365 0.000 2.286 59 I HA -0.320 3.850 4.170 -0.000 0.000 0.248 59 I C 2.491 178.487 176.117 -0.203 0.000 1.115 59 I CA 1.563 62.679 61.300 -0.306 0.000 1.392 59 I CB -1.607 36.198 38.000 -0.324 0.000 1.065 59 I HN 0.453 nan 8.210 nan 0.000 0.418 60 Q N 0.749 120.447 119.800 -0.170 0.000 2.002 60 Q HA -0.237 4.103 4.340 -0.000 0.000 0.204 60 Q C 2.353 178.279 176.000 -0.122 0.000 0.988 60 Q CA 2.559 58.296 55.803 -0.109 0.000 0.843 60 Q CB -0.062 28.633 28.738 -0.071 0.000 0.908 60 Q HN 0.471 nan 8.270 nan 0.000 0.420 61 A N 1.129 123.869 122.820 -0.133 0.000 1.852 61 A HA -0.313 4.007 4.320 -0.000 0.000 0.217 61 A C 1.767 179.257 177.584 -0.158 0.000 1.215 61 A CA 2.223 54.187 52.037 -0.121 0.000 0.641 61 A CB -1.332 17.603 19.000 -0.107 0.000 0.838 61 A HN 0.609 nan 8.150 nan 0.000 0.450 62 N N -0.552 117.993 118.700 -0.257 0.000 2.417 62 N HA -0.119 4.621 4.740 -0.000 0.000 0.187 62 N C 1.283 176.631 175.510 -0.269 0.000 1.027 62 N CA 1.407 54.300 53.050 -0.260 0.000 0.891 62 N CB -0.102 38.201 38.487 -0.308 0.000 0.956 62 N HN 0.485 nan 8.380 nan 0.000 0.442 63 I N 0.045 120.479 120.570 -0.227 0.000 2.729 63 I HA -0.045 4.125 4.170 -0.000 0.000 0.256 63 I C 1.888 177.951 176.117 -0.090 0.000 1.115 63 I CA 0.755 61.926 61.300 -0.216 0.000 1.446 63 I CB -0.988 36.896 38.000 -0.193 0.000 1.176 63 I HN 0.184 nan 8.210 nan 0.000 0.446 64 Q N 0.487 120.244 119.800 -0.072 0.000 2.152 64 Q HA -0.252 4.087 4.340 -0.000 0.000 0.206 64 Q C 2.226 178.219 176.000 -0.012 0.000 0.985 64 Q CA 1.564 57.348 55.803 -0.032 0.000 0.863 64 Q CB -0.262 28.455 28.738 -0.035 0.000 0.904 64 Q HN 0.300 nan 8.270 nan 0.000 0.422 65 L N -0.286 120.920 121.223 -0.028 0.000 2.012 65 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 65 L C 2.121 179.002 176.870 0.017 0.000 1.073 65 L CA 1.856 56.685 54.840 -0.017 0.000 0.748 65 L CB -0.740 41.297 42.059 -0.036 0.000 0.891 65 L HN 0.224 nan 8.230 nan 0.000 0.431 66 Y N -0.359 119.867 120.300 -0.122 0.000 2.114 66 Y HA -0.271 4.279 4.550 -0.000 0.000 0.284 66 Y C 2.660 178.526 175.900 -0.057 0.000 1.143 66 Y CA 2.000 60.036 58.100 -0.106 0.000 1.135 66 Y CB -0.314 38.046 38.460 -0.167 0.000 0.980 66 Y HN 0.248 nan 8.280 nan 0.000 0.499 67 S N 0.758 116.606 115.700 0.247 0.000 2.380 67 S HA -0.266 4.203 4.470 -0.000 0.000 0.229 67 S C 1.960 176.595 174.600 0.058 0.000 1.043 67 S CA 1.769 60.066 58.200 0.162 0.000 1.038 67 S CB -0.510 62.740 63.200 0.083 0.000 0.872 67 S HN 0.485 nan 8.310 nan 0.000 0.456 68 I N 0.760 121.338 120.570 0.013 0.000 2.162 68 I HA -0.141 4.029 4.170 -0.000 0.000 0.238 68 I C 2.738 178.820 176.117 -0.058 0.000 1.076 68 I CA 1.043 62.333 61.300 -0.016 0.000 1.353 68 I CB -0.393 37.595 38.000 -0.019 0.000 1.063 68 I HN 0.247 nan 8.210 nan 0.000 0.408 69 R N 0.749 121.188 120.500 -0.102 0.000 2.154 69 R HA -0.254 4.086 4.340 -0.000 0.000 0.248 69 R C 1.300 177.490 176.300 -0.183 0.000 1.155 69 R CA 1.913 57.923 56.100 -0.150 0.000 0.979 69 R CB 0.042 30.221 30.300 -0.203 0.000 0.869 69 R HN 0.278 nan 8.270 nan 0.000 0.452 70 E N -0.507 119.564 120.200 -0.214 0.000 2.526 70 E HA 0.021 4.371 4.350 -0.000 0.000 0.208 70 E C -0.759 175.820 176.600 -0.035 0.000 0.997 70 E CA 0.331 56.626 56.400 -0.174 0.000 0.961 70 E CB 0.580 30.097 29.700 -0.304 0.000 1.030 70 E HN 0.311 nan 8.360 nan 0.000 0.483 71 D N -0.076 120.328 120.400 0.008 0.000 2.697 71 D HA -0.280 4.360 4.640 -0.000 0.000 0.235 71 D C -1.202 175.209 176.300 0.185 0.000 1.167 71 D CA 0.688 54.725 54.000 0.061 0.000 0.656 71 D CB -0.763 40.050 40.800 0.022 0.000 1.025 71 D HN 0.189 nan 8.370 nan 0.000 0.419 72 Y N -0.358 119.954 120.300 0.019 0.000 2.677 72 Y HA 0.435 4.985 4.550 -0.000 0.000 0.334 72 Y C -1.498 174.463 175.900 0.102 0.000 1.196 72 Y CA -1.211 56.922 58.100 0.056 0.000 1.059 72 Y CB 1.321 39.818 38.460 0.062 0.000 1.315 72 Y HN 0.060 nan 8.280 nan 0.000 0.455 73 E N 3.740 123.783 120.200 -0.262 0.000 2.165 73 E HA 0.451 4.801 4.350 -0.000 0.000 0.266 73 E C -1.401 175.002 176.600 -0.327 0.000 0.889 73 E CA -0.585 55.696 56.400 -0.200 0.000 0.756 73 E CB 1.057 30.675 29.700 -0.136 0.000 1.131 73 E HN 0.722 nan 8.360 nan 0.000 0.411 74 L N 3.286 124.402 121.223 -0.179 0.000 2.483 74 L HA 0.050 4.390 4.340 -0.000 0.000 0.276 74 L C 0.623 177.394 176.870 -0.166 0.000 1.213 74 L CA 0.103 54.820 54.840 -0.206 0.000 0.843 74 L CB 0.713 42.565 42.059 -0.345 0.000 1.107 74 L HN 0.665 nan 8.230 nan 0.000 0.487 75 S N 2.334 117.960 115.700 -0.124 0.000 2.593 75 S HA 0.215 4.685 4.470 -0.000 0.000 0.269 75 S C -1.931 172.636 174.600 -0.054 0.000 1.334 75 S CA -1.171 56.988 58.200 -0.068 0.000 1.015 75 S CB 1.075 64.257 63.200 -0.031 0.000 0.912 75 S HN 0.412 nan 8.310 nan 0.000 0.541 76 P HA -0.144 nan 4.420 nan 0.000 0.214 76 P C 1.828 179.057 177.300 -0.119 0.000 1.163 76 P CA 0.896 64.009 63.100 0.021 0.000 0.883 76 P CB -0.032 31.774 31.700 0.178 0.000 0.788 77 Q N -0.413 119.340 119.800 -0.080 0.000 2.268 77 Q HA -0.228 4.112 4.340 -0.000 0.000 0.210 77 Q C 1.765 177.634 176.000 -0.218 0.000 0.988 77 Q CA 2.165 57.833 55.803 -0.225 0.000 0.883 77 Q CB -0.582 28.146 28.738 -0.016 0.000 0.911 77 Q HN 0.154 nan 8.270 nan 0.000 0.430 78 A N -0.838 121.899 122.820 -0.139 0.000 1.862 78 A HA -0.023 4.297 4.320 -0.000 0.000 0.211 78 A C 2.282 179.795 177.584 -0.119 0.000 1.220 78 A CA 0.938 52.903 52.037 -0.119 0.000 0.616 78 A CB -0.646 18.282 19.000 -0.120 0.000 0.878 78 A HN 0.193 nan 8.150 nan 0.000 0.453 79 V N 1.628 121.461 119.914 -0.134 0.000 2.324 79 V HA -0.303 3.817 4.120 -0.000 0.000 0.250 79 V C 3.057 179.143 176.094 -0.012 0.000 1.060 79 V CA 2.629 64.879 62.300 -0.084 0.000 1.042 79 V CB -1.115 30.664 31.823 -0.074 0.000 0.650 79 V HN 0.811 nan 8.190 nan 0.000 0.450 80 S N -0.375 115.243 115.700 -0.136 0.000 2.345 80 S HA -0.209 4.261 4.470 -0.000 0.000 0.220 80 S C 2.077 176.621 174.600 -0.093 0.000 1.031 80 S CA 1.640 59.748 58.200 -0.154 0.000 0.996 80 S CB -0.737 62.188 63.200 -0.458 0.000 0.882 80 S HN 0.493 nan 8.310 nan 0.000 0.445 81 S N 1.496 117.118 115.700 -0.130 0.000 2.387 81 S HA -0.093 4.377 4.470 -0.000 0.000 0.230 81 S C 1.336 175.954 174.600 0.030 0.000 1.035 81 S CA 1.624 59.792 58.200 -0.054 0.000 1.014 81 S CB -0.732 62.437 63.200 -0.052 0.000 0.836 81 S HN 0.624 nan 8.310 nan 0.000 0.466 82 F N 2.170 122.068 119.950 -0.087 0.000 2.075 82 F HA -0.155 4.372 4.527 -0.000 0.000 0.297 82 F C 2.199 177.993 175.800 -0.009 0.000 1.113 82 F CA 1.282 59.247 58.000 -0.058 0.000 1.218 82 F CB -0.519 38.420 39.000 -0.103 0.000 0.984 82 F HN -0.047 nan 8.300 nan 0.000 0.472 83 V N 1.521 121.446 119.914 0.018 0.000 2.324 83 V HA -0.362 3.758 4.120 -0.000 0.000 0.250 83 V C 2.611 178.699 176.094 -0.010 0.000 1.060 83 V CA 2.415 64.701 62.300 -0.023 0.000 1.042 83 V CB -0.891 31.003 31.823 0.118 0.000 0.650 83 V HN 0.395 nan 8.190 nan 0.000 0.450 84 R N -0.342 120.151 120.500 -0.011 0.000 2.083 84 R HA -0.253 4.087 4.340 -0.000 0.000 0.237 84 R C 2.456 178.733 176.300 -0.038 0.000 1.137 84 R CA 2.267 58.361 56.100 -0.010 0.000 0.951 84 R CB -0.347 29.944 30.300 -0.015 0.000 0.851 84 R HN 0.627 nan 8.270 nan 0.000 0.434 85 Q N -0.066 119.690 119.800 -0.074 0.000 2.096 85 Q HA -0.191 4.149 4.340 -0.000 0.000 0.204 85 Q C 1.738 177.685 176.000 -0.089 0.000 0.982 85 Q CA 1.623 57.379 55.803 -0.078 0.000 0.850 85 Q CB 0.101 28.792 28.738 -0.078 0.000 0.901 85 Q HN 0.339 nan 8.270 nan 0.000 0.422 86 E N 0.334 120.432 120.200 -0.169 0.000 2.110 86 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 86 E C 2.084 178.738 176.600 0.090 0.000 0.988 86 E CA 0.836 57.208 56.400 -0.047 0.000 0.804 86 E CB -0.139 29.528 29.700 -0.054 0.000 0.745 86 E HN 0.431 nan 8.360 nan 0.000 0.458 87 L N 0.207 121.472 121.223 0.071 0.000 2.023 87 L HA -0.078 4.262 4.340 -0.000 0.000 0.205 87 L C 2.498 179.366 176.870 -0.003 0.000 1.073 87 L CA 1.040 55.893 54.840 0.020 0.000 0.745 87 L CB -0.491 41.543 42.059 -0.042 0.000 0.900 87 L HN 0.036 nan 8.230 nan 0.000 0.435 88 A N -0.584 122.225 122.820 -0.019 0.000 2.076 88 A HA -0.204 4.116 4.320 -0.000 0.000 0.220 88 A C 1.627 179.199 177.584 -0.020 0.000 1.160 88 A CA 1.078 53.097 52.037 -0.031 0.000 0.653 88 A CB -0.469 18.512 19.000 -0.032 0.000 0.801 88 A HN 0.218 nan 8.150 nan 0.000 0.455 89 K N 0.173 120.570 120.400 -0.004 0.000 2.408 89 K HA 0.152 4.471 4.320 -0.000 0.000 0.231 89 K C -0.026 176.572 176.600 -0.003 0.000 1.261 89 K CA -0.103 56.185 56.287 0.002 0.000 1.193 89 K CB -0.459 32.052 32.500 0.018 0.000 1.431 89 K HN 0.415 nan 8.250 nan 0.000 0.243 90 R N -0.239 120.241 120.500 -0.033 0.000 3.847 90 R HA -0.199 4.141 4.340 -0.000 0.000 0.304 90 R C 0.291 176.569 176.300 -0.037 0.000 1.203 90 R CA 0.894 56.976 56.100 -0.031 0.000 0.835 90 R CB -1.694 28.590 30.300 -0.026 0.000 1.253 90 R HN 0.482 nan 8.270 nan 0.000 0.516 91 S N -0.674 114.995 115.700 -0.051 0.000 2.686 91 S HA 0.253 4.723 4.470 -0.000 0.000 0.270 91 S C 1.313 175.870 174.600 -0.071 0.000 1.194 91 S CA -0.239 57.920 58.200 -0.069 0.000 0.990 91 S CB 1.687 64.824 63.200 -0.106 0.000 1.029 91 S HN 0.419 nan 8.310 nan 0.000 0.560 92 R N 0.355 120.808 120.500 -0.079 0.000 2.092 92 R HA 0.100 4.440 4.340 -0.000 0.000 0.231 92 R C 0.739 176.987 176.300 -0.087 0.000 1.119 92 R CA 1.061 57.118 56.100 -0.072 0.000 0.970 92 R CB 0.017 30.276 30.300 -0.068 0.000 0.864 92 R HN 0.639 nan 8.270 nan 0.000 0.440 93 R N 0.841 121.263 120.500 -0.130 0.000 2.721 93 R HA 0.301 4.641 4.340 -0.000 0.000 0.272 93 R C -2.641 173.526 176.300 -0.222 0.000 1.721 93 R CA -1.822 54.188 56.100 -0.149 0.000 1.325 93 R CB 1.507 31.716 30.300 -0.151 0.000 1.271 93 R HN 0.061 nan 8.270 nan 0.000 0.556 94 P HA -0.094 nan 4.420 nan 0.000 0.265 94 P C -1.022 176.177 177.300 -0.169 0.000 1.187 94 P CA 0.182 63.198 63.100 -0.140 0.000 0.766 94 P CB 0.338 32.026 31.700 -0.020 0.000 0.820 95 Y N 1.485 121.720 120.300 -0.108 0.000 2.436 95 Y HA 0.063 4.613 4.550 -0.000 0.000 0.336 95 Y C 1.329 177.120 175.900 -0.181 0.000 1.049 95 Y CA 0.492 58.484 58.100 -0.180 0.000 1.294 95 Y CB 0.251 38.506 38.460 -0.341 0.000 1.179 95 Y HN 0.286 nan 8.280 nan 0.000 0.520 96 Q N 3.858 123.646 119.800 -0.021 0.000 2.963 96 Q HA 0.358 4.698 4.340 -0.000 0.000 0.262 96 Q C -1.068 174.843 176.000 -0.148 0.000 1.318 96 Q CA -0.244 55.472 55.803 -0.144 0.000 1.089 96 Q CB 0.514 29.129 28.738 -0.205 0.000 1.424 96 Q HN 0.347 nan 8.270 nan 0.000 0.560 97 V N 1.413 121.234 119.914 -0.155 0.000 2.789 97 V HA 0.399 4.519 4.120 -0.000 0.000 0.311 97 V C -0.383 175.616 176.094 -0.157 0.000 1.073 97 V CA -0.986 61.212 62.300 -0.170 0.000 0.921 97 V CB 2.438 34.090 31.823 -0.285 0.000 1.009 97 V HN 0.553 nan 8.190 nan 0.000 0.426 98 N N 1.865 120.461 118.700 -0.174 0.000 2.314 98 N HA 0.771 5.511 4.740 -0.000 0.000 0.304 98 N C -1.037 174.354 175.510 -0.199 0.000 1.073 98 N CA -0.307 52.525 53.050 -0.364 0.000 0.822 98 N CB 2.836 40.793 38.487 -0.882 0.000 1.280 98 N HN 0.595 nan 8.380 nan 0.000 0.489 99 V N -0.920 118.970 119.914 -0.040 0.000 2.962 99 V HA 0.653 4.773 4.120 -0.000 0.000 0.313 99 V C -0.746 175.517 176.094 0.283 0.000 1.099 99 V CA -0.914 61.495 62.300 0.183 0.000 0.971 99 V CB 2.351 34.334 31.823 0.266 0.000 1.028 99 V HN 0.446 nan 8.190 nan 0.000 0.430 100 L N 3.414 124.785 121.223 0.248 0.000 2.362 100 L HA 0.655 4.995 4.340 -0.000 0.000 0.275 100 L C -1.000 175.976 176.870 0.177 0.000 0.998 100 L CA -0.491 54.477 54.840 0.213 0.000 0.820 100 L CB 1.986 44.140 42.059 0.158 0.000 1.270 100 L HN 0.626 nan 8.230 nan 0.000 0.415 101 I N 2.112 122.793 120.570 0.186 0.000 2.465 101 I HA 0.607 4.777 4.170 -0.000 0.000 0.291 101 I C 0.038 176.262 176.117 0.178 0.000 1.014 101 I CA -0.428 60.980 61.300 0.180 0.000 1.093 101 I CB 2.247 40.361 38.000 0.191 0.000 1.267 101 I HN 0.620 nan 8.210 nan 0.000 0.431 102 G N 3.384 112.265 108.800 0.135 0.000 2.662 102 G HA2 0.752 4.712 3.960 -0.000 0.000 0.302 102 G HA3 0.752 4.712 3.960 -0.000 0.000 0.302 102 G C -1.035 173.935 174.900 0.117 0.000 1.389 102 G CA -0.622 44.543 45.100 0.108 0.000 0.998 102 G HN 0.845 nan 8.290 nan 0.000 0.502 103 G N -0.656 108.219 108.800 0.125 0.000 2.687 103 G HA2 0.570 4.530 3.960 -0.000 0.000 0.291 103 G HA3 0.570 4.530 3.960 -0.000 0.000 0.291 103 G C -2.206 172.787 174.900 0.156 0.000 1.420 103 G CA -0.728 44.463 45.100 0.151 0.000 0.796 103 G HN 0.654 nan 8.290 nan 0.000 0.485 104 Y N 0.097 120.436 120.300 0.066 0.000 2.509 104 Y HA 0.511 5.061 4.550 -0.000 0.000 0.341 104 Y C 1.365 177.248 175.900 -0.029 0.000 1.038 104 Y CA -0.711 57.405 58.100 0.026 0.000 1.089 104 Y CB 1.915 40.403 38.460 0.045 0.000 1.241 104 Y HN 0.811 nan 8.280 nan 0.000 0.468 105 K N 1.717 122.146 120.400 0.049 0.000 3.510 105 K HA -0.417 3.903 4.320 -0.000 0.000 0.312 105 K C -0.101 176.529 176.600 0.051 0.000 1.271 105 K CA 1.347 57.657 56.287 0.038 0.000 1.002 105 K CB -0.697 31.814 32.500 0.019 0.000 1.262 105 K HN 0.914 nan 8.250 nan 0.000 0.424 106 N N 0.749 119.521 118.700 0.120 0.000 2.705 106 N HA -0.181 4.559 4.740 -0.000 0.000 0.255 106 N C -1.166 174.364 175.510 0.034 0.000 1.008 106 N CA 1.640 54.826 53.050 0.225 0.000 0.742 106 N CB -0.389 38.190 38.487 0.153 0.000 0.906 106 N HN 0.389 nan 8.380 nan 0.000 0.541 107 K N -0.166 120.135 120.400 -0.165 0.000 2.542 107 K HA 0.412 4.732 4.320 -0.000 0.000 0.259 107 K C -2.667 173.634 176.600 -0.498 0.000 0.932 107 K CA -1.242 54.861 56.287 -0.306 0.000 0.820 107 K CB 3.279 35.697 32.500 -0.137 0.000 1.345 107 K HN -0.097 nan 8.250 nan 0.000 0.432 108 P HA 0.299 nan 4.420 nan 0.000 0.282 108 P C -1.288 175.888 177.300 -0.207 0.000 1.259 108 P CA -0.394 62.468 63.100 -0.397 0.000 0.826 108 P CB 1.375 32.876 31.700 -0.331 0.000 1.064 109 E N 0.441 120.557 120.200 -0.139 0.000 2.343 109 E HA 0.531 4.881 4.350 -0.000 0.000 0.278 109 E C -1.458 175.030 176.600 -0.186 0.000 0.910 109 E CA -0.841 55.451 56.400 -0.180 0.000 0.757 109 E CB 2.180 31.829 29.700 -0.085 0.000 1.218 109 E HN 0.225 nan 8.360 nan 0.000 0.435 110 L N 2.498 123.495 121.223 -0.375 0.000 2.410 110 L HA 0.512 4.852 4.340 -0.000 0.000 0.270 110 L C -2.049 174.540 176.870 -0.469 0.000 0.983 110 L CA -0.428 54.254 54.840 -0.264 0.000 0.822 110 L CB 1.116 43.074 42.059 -0.170 0.000 1.285 110 L HN 0.479 nan 8.230 nan 0.000 0.409 111 Y N 2.811 123.103 120.300 -0.013 0.000 2.446 111 Y HA 0.609 5.159 4.550 -0.000 0.000 0.345 111 Y C -0.324 175.587 175.900 0.018 0.000 0.984 111 Y CA -0.452 57.645 58.100 -0.007 0.000 1.058 111 Y CB 2.050 40.518 38.460 0.014 0.000 1.220 111 Y HN 0.551 nan 8.280 nan 0.000 0.455 112 Q N 3.728 123.616 119.800 0.147 0.000 2.333 112 Q HA 0.764 5.104 4.340 -0.000 0.000 0.267 112 Q C -1.763 174.336 176.000 0.165 0.000 1.012 112 Q CA -0.594 55.278 55.803 0.116 0.000 0.824 112 Q CB 1.371 30.078 28.738 -0.051 0.000 1.290 112 Q HN 0.762 nan 8.270 nan 0.000 0.449 113 I N 3.091 123.817 120.570 0.260 0.000 2.607 113 I HA 0.304 4.474 4.170 -0.000 0.000 0.290 113 I C -0.812 175.452 176.117 0.246 0.000 1.129 113 I CA -1.018 60.399 61.300 0.196 0.000 1.042 113 I CB 1.941 40.026 38.000 0.141 0.000 1.242 113 I HN 0.670 nan 8.210 nan 0.000 0.421 114 D N 3.932 124.440 120.400 0.180 0.000 2.478 114 D HA 0.102 4.742 4.640 -0.000 0.000 0.263 114 D C 0.910 177.228 176.300 0.030 0.000 1.153 114 D CA -0.587 53.497 54.000 0.140 0.000 1.038 114 D CB 0.378 41.279 40.800 0.169 0.000 1.120 114 D HN 0.670 nan 8.370 nan 0.000 0.564 115 Y N -1.346 118.893 120.300 -0.101 0.000 2.538 115 Y HA -0.032 4.518 4.550 -0.000 0.000 0.287 115 Y C 1.183 177.030 175.900 -0.089 0.000 1.157 115 Y CA 0.913 58.937 58.100 -0.127 0.000 1.338 115 Y CB -0.539 37.846 38.460 -0.125 0.000 0.970 115 Y HN 0.207 nan 8.280 nan 0.000 0.564 116 L N 0.566 121.544 121.223 -0.409 0.000 2.585 116 L HA 0.406 4.746 4.340 -0.000 0.000 0.226 116 L C 1.514 178.284 176.870 -0.167 0.000 1.113 116 L CA 0.437 55.061 54.840 -0.360 0.000 0.876 116 L CB -0.005 41.781 42.059 -0.455 0.000 1.072 116 L HN 0.477 nan 8.230 nan 0.000 0.468 117 G N 0.541 109.277 108.800 -0.106 0.000 2.164 117 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.212 117 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.212 117 G C 0.073 174.950 174.900 -0.039 0.000 1.031 117 G CA -0.065 45.003 45.100 -0.052 0.000 0.730 117 G HN 0.193 nan 8.290 nan 0.000 0.501 118 T N 0.851 115.383 114.554 -0.037 0.000 2.728 118 T HA 0.527 4.876 4.350 -0.000 0.000 0.296 118 T C 0.218 174.932 174.700 0.023 0.000 0.940 118 T CA 0.033 62.122 62.100 -0.018 0.000 1.013 118 T CB 1.899 70.751 68.868 -0.026 0.000 0.912 118 T HN 0.469 nan 8.240 nan 0.000 0.484 119 K N 2.346 122.761 120.400 0.026 0.000 2.267 119 K HA 0.813 5.133 4.320 -0.000 0.000 0.246 119 K C -1.555 175.080 176.600 0.059 0.000 0.954 119 K CA -0.869 55.453 56.287 0.060 0.000 0.824 119 K CB 1.946 34.479 32.500 0.055 0.000 1.167 119 K HN 0.392 nan 8.250 nan 0.000 0.431 120 V N 2.041 122.009 119.914 0.089 0.000 3.036 120 V HA 0.178 4.298 4.120 -0.000 0.000 0.288 120 V C -1.691 174.426 176.094 0.039 0.000 1.407 120 V CA -0.716 61.612 62.300 0.047 0.000 0.983 120 V CB 1.982 33.794 31.823 -0.018 0.000 1.128 120 V HN 0.971 nan 8.190 nan 0.000 0.439 121 E N 5.580 125.768 120.200 -0.021 0.000 2.249 121 E HA 0.730 5.079 4.350 -0.000 0.000 0.280 121 E C -1.587 174.849 176.600 -0.273 0.000 1.016 121 E CA -0.415 55.839 56.400 -0.243 0.000 0.830 121 E CB 1.285 30.829 29.700 -0.259 0.000 1.081 121 E HN 0.640 nan 8.360 nan 0.000 0.395 122 L N 4.000 125.011 121.223 -0.354 0.000 2.540 122 L HA 0.335 4.675 4.340 -0.000 0.000 0.256 122 L C -2.191 174.406 176.870 -0.454 0.000 1.001 122 L CA -1.955 52.642 54.840 -0.405 0.000 0.843 122 L CB 2.126 43.929 42.059 -0.425 0.000 1.436 122 L HN 0.427 nan 8.230 nan 0.000 0.410 123 P HA -0.046 nan 4.420 nan 0.000 0.216 123 P C -1.184 175.791 177.300 -0.541 0.000 1.153 123 P CA 1.263 63.989 63.100 -0.624 0.000 0.844 123 P CB 0.168 31.260 31.700 -1.013 0.000 0.787 124 Y N -3.914 116.118 120.300 -0.447 0.000 2.588 124 Y HA 0.818 5.368 4.550 -0.000 0.000 0.343 124 Y C -0.083 175.623 175.900 -0.324 0.000 1.065 124 Y CA -1.458 56.442 58.100 -0.333 0.000 1.038 124 Y CB 0.916 39.173 38.460 -0.339 0.000 1.297 124 Y HN -0.087 nan 8.280 nan 0.000 0.467 125 G N -0.228 108.590 108.800 0.030 0.000 2.600 125 G HA2 0.835 4.795 3.960 -0.000 0.000 0.293 125 G HA3 0.835 4.795 3.960 -0.000 0.000 0.293 125 G C -1.997 173.021 174.900 0.197 0.000 1.408 125 G CA -0.444 44.673 45.100 0.028 0.000 0.782 125 G HN 1.437 nan 8.290 nan 0.000 0.482 126 A N -0.710 122.222 122.820 0.187 0.000 2.540 126 A HA 0.849 5.169 4.320 -0.000 0.000 0.291 126 A C -1.706 175.804 177.584 -0.124 0.000 1.083 126 A CA -0.628 51.456 52.037 0.079 0.000 0.650 126 A CB 1.307 20.383 19.000 0.127 0.000 1.292 126 A HN 0.902 nan 8.150 nan 0.000 0.435 127 H N -0.857 118.216 119.070 0.005 0.000 2.894 127 H HA 0.661 5.217 4.556 -0.000 0.000 0.368 127 H C 0.845 176.122 175.328 -0.087 0.000 1.181 127 H CA 0.558 56.586 56.048 -0.032 0.000 1.146 127 H CB 1.675 31.436 29.762 -0.001 0.000 1.839 127 H HN 2.014 nan 8.280 nan 0.000 0.557 128 G N 0.364 109.191 108.800 0.045 0.000 2.575 128 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.267 128 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.267 128 G C 0.411 175.230 174.900 -0.134 0.000 1.264 128 G CA 0.850 45.883 45.100 -0.112 0.000 0.935 128 G HN 0.612 nan 8.290 nan 0.000 0.568 129 Y N 1.357 121.702 120.300 0.076 0.000 2.352 129 Y HA -0.038 4.512 4.550 -0.000 0.000 0.292 129 Y C 3.351 179.357 175.900 0.176 0.000 1.136 129 Y CA 1.727 59.956 58.100 0.214 0.000 1.227 129 Y CB -0.700 37.931 38.460 0.284 0.000 0.991 129 Y HN 0.442 nan 8.280 nan 0.000 0.545 130 S N -0.040 115.823 115.700 0.273 0.000 2.378 130 S HA -0.309 4.161 4.470 -0.000 0.000 0.229 130 S C 2.527 177.175 174.600 0.080 0.000 1.052 130 S CA 1.507 59.841 58.200 0.223 0.000 1.084 130 S CB -1.298 61.922 63.200 0.033 0.000 0.950 130 S HN 0.656 nan 8.310 nan 0.000 0.440 131 G N 0.939 109.557 108.800 -0.304 0.000 2.503 131 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.221 131 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.221 131 G C 1.075 175.500 174.900 -0.791 0.000 1.131 131 G CA 0.951 45.455 45.100 -0.992 0.000 0.756 131 G HN 0.446 nan 8.290 nan 0.000 0.572 132 F N 0.117 119.803 119.950 -0.439 0.000 2.192 132 F HA -0.070 4.457 4.527 -0.000 0.000 0.301 132 F C 2.278 177.855 175.800 -0.371 0.000 1.079 132 F CA 0.968 58.710 58.000 -0.430 0.000 1.303 132 F CB -0.471 38.219 39.000 -0.517 0.000 1.024 132 F HN 0.328 nan 8.300 nan 0.000 0.494 133 Y N -1.795 118.546 120.300 0.068 0.000 2.500 133 Y HA -0.000 4.550 4.550 -0.000 0.000 0.284 133 Y C 2.540 178.472 175.900 0.053 0.000 1.118 133 Y CA 0.745 58.880 58.100 0.058 0.000 1.241 133 Y CB -1.104 37.386 38.460 0.050 0.000 1.171 133 Y HN -0.027 nan 8.280 nan 0.000 0.540 134 T N -1.690 113.005 114.554 0.235 0.000 2.851 134 T HA -0.123 4.227 4.350 -0.000 0.000 0.262 134 T C 1.644 176.502 174.700 0.263 0.000 1.043 134 T CA 0.788 63.007 62.100 0.198 0.000 1.140 134 T CB -0.782 68.193 68.868 0.179 0.000 0.872 134 T HN 0.032 nan 8.240 nan 0.000 0.446 135 F N 3.419 123.390 119.950 0.035 0.000 2.087 135 F HA -0.168 4.359 4.527 -0.000 0.000 0.299 135 F C 3.081 178.874 175.800 -0.010 0.000 1.100 135 F CA 0.880 58.878 58.000 -0.002 0.000 1.226 135 F CB -1.612 37.417 39.000 0.049 0.000 0.983 135 F HN 0.395 nan 8.300 nan 0.000 0.479 136 S N 0.337 116.180 115.700 0.238 0.000 2.365 136 S HA -0.244 4.226 4.470 -0.000 0.000 0.225 136 S C 2.231 176.900 174.600 0.115 0.000 1.039 136 S CA 1.502 59.788 58.200 0.143 0.000 1.033 136 S CB -1.214 62.051 63.200 0.109 0.000 0.887 136 S HN 0.417 nan 8.310 nan 0.000 0.447 137 L N 0.812 122.115 121.223 0.132 0.000 2.012 137 L HA -0.089 4.251 4.340 -0.000 0.000 0.210 137 L C 2.716 179.654 176.870 0.113 0.000 1.073 137 L CA 1.487 56.426 54.840 0.165 0.000 0.748 137 L CB -0.542 41.622 42.059 0.176 0.000 0.891 137 L HN 0.352 nan 8.230 nan 0.000 0.431 138 L N -0.929 120.261 121.223 -0.054 0.000 2.005 138 L HA -0.236 4.104 4.340 -0.000 0.000 0.207 138 L C 2.243 178.984 176.870 -0.215 0.000 1.072 138 L CA 1.155 55.794 54.840 -0.335 0.000 0.744 138 L CB -0.845 40.570 42.059 -1.074 0.000 0.895 138 L HN 0.238 nan 8.230 nan 0.000 0.433 139 D N -0.951 119.380 120.400 -0.116 0.000 2.170 139 D HA -0.252 4.388 4.640 -0.000 0.000 0.193 139 D C 1.927 178.296 176.300 0.115 0.000 1.004 139 D CA 1.606 55.656 54.000 0.083 0.000 0.860 139 D CB -0.162 40.705 40.800 0.113 0.000 0.931 139 D HN 0.382 nan 8.370 nan 0.000 0.448 140 H N -0.165 118.879 119.070 -0.044 0.000 2.265 140 H HA 0.012 4.568 4.556 -0.000 0.000 0.305 140 H C 1.124 176.374 175.328 -0.131 0.000 1.054 140 H CA 1.755 57.717 56.048 -0.144 0.000 1.296 140 H CB -0.519 29.065 29.762 -0.297 0.000 1.395 140 H HN 0.231 nan 8.280 nan 0.000 0.502 141 H N -1.309 117.712 119.070 -0.081 0.000 2.566 141 H HA 0.079 4.635 4.556 -0.000 0.000 0.280 141 H C -0.611 174.694 175.328 -0.037 0.000 1.042 141 H CA 0.008 55.971 56.048 -0.141 0.000 1.168 141 H CB -0.357 29.365 29.762 -0.067 0.000 1.340 141 H HN 0.289 nan 8.280 nan 0.000 0.597 142 Y N 1.187 121.484 120.300 -0.005 0.000 2.352 142 Y HA 0.480 5.029 4.550 -0.000 0.000 0.326 142 Y C -0.578 175.344 175.900 0.038 0.000 1.166 142 Y CA -1.206 56.908 58.100 0.023 0.000 1.182 142 Y CB 0.801 39.286 38.460 0.042 0.000 1.216 142 Y HN -0.060 nan 8.280 nan 0.000 0.474 143 R N 5.170 124.984 120.500 -1.143 0.000 2.566 143 R HA 0.227 4.567 4.340 -0.000 0.000 0.271 143 R C -2.502 173.204 176.300 -0.991 0.000 1.071 143 R CA -1.997 53.626 56.100 -0.795 0.000 0.915 143 R CB 1.563 31.654 30.300 -0.349 0.000 1.228 143 R HN 0.465 nan 8.270 nan 0.000 0.449 144 P HA -0.159 nan 4.420 nan 0.000 0.215 144 P C 0.463 177.683 177.300 -0.132 0.000 1.153 144 P CA 1.307 64.298 63.100 -0.182 0.000 0.853 144 P CB 0.228 31.911 31.700 -0.027 0.000 0.788 145 D N -1.446 118.874 120.400 -0.133 0.000 2.504 145 D HA -0.019 4.621 4.640 -0.000 0.000 0.243 145 D C 0.264 176.513 176.300 -0.085 0.000 1.203 145 D CA 0.004 53.954 54.000 -0.083 0.000 0.847 145 D CB -1.154 39.608 40.800 -0.062 0.000 0.973 145 D HN 0.157 nan 8.370 nan 0.000 0.490 146 M N 0.942 120.474 119.600 -0.114 0.000 2.238 146 M HA 0.084 4.564 4.480 -0.000 0.000 0.347 146 M C 0.953 177.236 176.300 -0.029 0.000 1.173 146 M CA -0.064 55.185 55.300 -0.084 0.000 1.147 146 M CB 1.167 33.705 32.600 -0.104 0.000 1.547 146 M HN 0.088 nan 8.290 nan 0.000 0.455 147 T N -0.310 114.234 114.554 -0.016 0.000 2.828 147 T HA 0.148 4.498 4.350 -0.000 0.000 0.290 147 T C 1.037 175.750 174.700 0.020 0.000 1.019 147 T CA -0.541 61.562 62.100 0.004 0.000 1.031 147 T CB 0.953 69.824 68.868 0.005 0.000 1.001 147 T HN 0.708 nan 8.240 nan 0.000 0.531 148 T N 0.794 115.368 114.554 0.034 0.000 2.708 148 T HA -0.088 4.262 4.350 -0.000 0.000 0.266 148 T C 1.803 176.532 174.700 0.050 0.000 1.037 148 T CA 1.779 63.907 62.100 0.048 0.000 1.146 148 T CB -0.511 68.389 68.868 0.054 0.000 0.865 148 T HN 0.820 nan 8.240 nan 0.000 0.435 149 E N 1.331 121.555 120.200 0.040 0.000 2.085 149 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 149 E C 2.163 178.785 176.600 0.036 0.000 0.994 149 E CA 1.389 57.813 56.400 0.040 0.000 0.801 149 E CB -0.171 29.544 29.700 0.026 0.000 0.743 149 E HN 0.563 nan 8.360 nan 0.000 0.453 150 E N -0.912 119.301 120.200 0.022 0.000 2.160 150 E HA -0.172 4.178 4.350 -0.000 0.000 0.195 150 E C 2.036 178.656 176.600 0.032 0.000 0.991 150 E CA 0.915 57.321 56.400 0.011 0.000 0.810 150 E CB -0.264 29.429 29.700 -0.011 0.000 0.742 150 E HN 0.432 nan 8.360 nan 0.000 0.466 151 G N 1.407 110.239 108.800 0.053 0.000 2.394 151 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.214 151 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.214 151 G C 1.618 176.579 174.900 0.101 0.000 1.176 151 G CA 0.246 45.396 45.100 0.083 0.000 0.786 151 G HN 0.077 nan 8.290 nan 0.000 0.533 152 L N 0.604 121.895 121.223 0.114 0.000 2.127 152 L HA -0.075 4.265 4.340 -0.000 0.000 0.211 152 L C 2.381 179.372 176.870 0.202 0.000 1.089 152 L CA 1.066 56.022 54.840 0.192 0.000 0.757 152 L CB -0.350 41.837 42.059 0.213 0.000 0.899 152 L HN 0.079 nan 8.230 nan 0.000 0.434 153 D N -0.070 120.393 120.400 0.105 0.000 2.144 153 D HA -0.149 4.491 4.640 -0.000 0.000 0.200 153 D C 2.094 178.433 176.300 0.065 0.000 0.978 153 D CA 0.920 54.955 54.000 0.059 0.000 0.833 153 D CB -0.064 40.740 40.800 0.006 0.000 0.961 153 D HN 0.109 nan 8.370 nan 0.000 0.470 154 L N 0.761 122.023 121.223 0.065 0.000 2.017 154 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 154 L C 2.201 179.133 176.870 0.104 0.000 1.073 154 L CA 1.332 56.210 54.840 0.063 0.000 0.745 154 L CB -0.613 41.492 42.059 0.076 0.000 0.894 154 L HN 0.046 nan 8.230 nan 0.000 0.432 155 L N -0.641 120.665 121.223 0.139 0.000 2.046 155 L HA -0.268 4.072 4.340 -0.000 0.000 0.208 155 L C 2.645 179.667 176.870 0.252 0.000 1.077 155 L CA 1.712 56.644 54.840 0.154 0.000 0.747 155 L CB -0.602 41.517 42.059 0.101 0.000 0.896 155 L HN 0.387 nan 8.230 nan 0.000 0.432 156 K N 0.211 120.829 120.400 0.363 0.000 2.009 156 K HA -0.266 4.054 4.320 -0.000 0.000 0.210 156 K C 2.166 178.861 176.600 0.158 0.000 1.049 156 K CA 1.566 58.040 56.287 0.312 0.000 0.929 156 K CB -0.179 32.366 32.500 0.075 0.000 0.714 156 K HN 0.057 nan 8.250 nan 0.000 0.440 157 L N 1.526 122.810 121.223 0.101 0.000 2.043 157 L HA -0.252 4.088 4.340 -0.000 0.000 0.212 157 L C 2.278 179.208 176.870 0.100 0.000 1.075 157 L CA 1.690 56.571 54.840 0.069 0.000 0.752 157 L CB -0.827 41.250 42.059 0.029 0.000 0.891 157 L HN 0.368 nan 8.230 nan 0.000 0.432 158 C N -2.030 117.341 119.300 0.118 0.000 2.491 158 C HA -0.172 4.288 4.460 -0.000 0.000 0.283 158 C C 2.696 177.755 174.990 0.115 0.000 1.238 158 C CA 1.020 60.106 59.018 0.114 0.000 1.735 158 C CB -0.965 26.837 27.740 0.103 0.000 2.080 158 C HN 0.463 nan 8.230 nan 0.000 0.463 159 V N 0.814 120.821 119.914 0.155 0.000 2.317 159 V HA -0.358 3.762 4.120 -0.000 0.000 0.251 159 V C 2.456 178.659 176.094 0.181 0.000 1.065 159 V CA 2.226 64.652 62.300 0.209 0.000 1.049 159 V CB -0.998 31.013 31.823 0.314 0.000 0.651 159 V HN 0.643 nan 8.190 nan 0.000 0.450 160 Q N -0.533 119.347 119.800 0.134 0.000 2.045 160 Q HA -0.314 4.026 4.340 -0.000 0.000 0.206 160 Q C 2.351 178.392 176.000 0.068 0.000 0.991 160 Q CA 2.153 58.006 55.803 0.083 0.000 0.851 160 Q CB -0.264 28.508 28.738 0.057 0.000 0.911 160 Q HN 0.691 nan 8.270 nan 0.000 0.418 161 E N 0.945 121.187 120.200 0.069 0.000 2.038 161 E HA -0.186 4.163 4.350 -0.000 0.000 0.195 161 E C 1.871 178.470 176.600 -0.002 0.000 1.000 161 E CA 1.213 57.644 56.400 0.052 0.000 0.803 161 E CB -0.328 29.421 29.700 0.082 0.000 0.750 161 E HN 0.283 nan 8.360 nan 0.000 0.448 162 L N 0.552 121.754 121.223 -0.035 0.000 2.013 162 L HA -0.224 4.116 4.340 -0.000 0.000 0.212 162 L C 2.565 179.455 176.870 0.033 0.000 1.073 162 L CA 1.880 56.624 54.840 -0.159 0.000 0.753 162 L CB -0.546 41.428 42.059 -0.141 0.000 0.890 162 L HN 0.235 nan 8.230 nan 0.000 0.432 163 E N -0.098 120.191 120.200 0.148 0.000 2.160 163 E HA -0.281 4.069 4.350 -0.000 0.000 0.195 163 E C 2.128 178.741 176.600 0.022 0.000 0.991 163 E CA 1.240 57.688 56.400 0.081 0.000 0.810 163 E CB -0.028 29.677 29.700 0.009 0.000 0.742 163 E HN 0.396 nan 8.360 nan 0.000 0.466 164 K N 0.574 120.984 120.400 0.017 0.000 2.031 164 K HA -0.062 4.258 4.320 -0.000 0.000 0.205 164 K C 1.685 178.291 176.600 0.009 0.000 1.049 164 K CA 0.902 57.196 56.287 0.011 0.000 0.939 164 K CB 0.333 32.846 32.500 0.021 0.000 0.717 164 K HN -0.115 nan 8.250 nan 0.000 0.438 165 R N -0.182 120.316 120.500 -0.004 0.000 2.432 165 R HA 0.225 4.565 4.340 -0.000 0.000 0.260 165 R C 0.132 176.434 176.300 0.004 0.000 0.935 165 R CA 0.011 56.125 56.100 0.023 0.000 1.080 165 R CB 0.385 30.746 30.300 0.103 0.000 1.155 165 R HN 0.279 nan 8.270 nan 0.000 0.531 166 M N 1.698 121.253 119.600 -0.075 0.000 2.129 166 M HA 0.225 4.705 4.480 -0.000 0.000 0.348 166 M C -1.484 174.838 176.300 0.037 0.000 1.116 166 M CA -1.903 53.364 55.300 -0.056 0.000 1.022 166 M CB 1.818 34.308 32.600 -0.182 0.000 1.599 166 M HN -0.225 nan 8.290 nan 0.000 0.449 167 P HA -0.159 nan 4.420 nan 0.000 0.217 167 P C -0.107 177.226 177.300 0.054 0.000 1.162 167 P CA 1.529 64.651 63.100 0.038 0.000 0.901 167 P CB 0.170 31.883 31.700 0.022 0.000 0.793 168 M N -0.618 119.033 119.600 0.085 0.000 2.249 168 M HA 0.127 4.607 4.480 -0.000 0.000 0.351 168 M C 0.062 176.464 176.300 0.170 0.000 1.180 168 M CA -0.527 54.839 55.300 0.110 0.000 1.127 168 M CB 0.644 33.313 32.600 0.116 0.000 1.546 168 M HN -0.233 nan 8.290 nan 0.000 0.461 169 D N 2.452 122.914 120.400 0.102 0.000 2.316 169 D HA 0.161 4.801 4.640 -0.000 0.000 0.245 169 D C -0.247 176.104 176.300 0.084 0.000 1.171 169 D CA -0.169 53.843 54.000 0.020 0.000 0.856 169 D CB 0.395 41.170 40.800 -0.041 0.000 1.090 169 D HN 0.428 nan 8.370 nan 0.000 0.476 170 F N 1.318 121.269 119.950 0.002 0.000 2.641 170 F HA 0.356 4.883 4.527 -0.000 0.000 0.302 170 F C 0.913 176.719 175.800 0.009 0.000 1.098 170 F CA -0.887 57.118 58.000 0.007 0.000 1.318 170 F CB 0.037 39.040 39.000 0.005 0.000 1.035 170 F HN 0.008 nan 8.300 nan 0.000 0.551 171 K N 1.305 121.570 120.400 -0.226 0.000 3.035 171 K HA -0.169 4.151 4.320 -0.000 0.000 0.262 171 K C 0.786 177.306 176.600 -0.133 0.000 1.024 171 K CA 0.833 57.025 56.287 -0.158 0.000 0.748 171 K CB -2.042 30.436 32.500 -0.037 0.000 1.247 171 K HN 1.126 nan 8.250 nan 0.000 0.482 172 G N -2.083 106.540 108.800 -0.295 0.000 2.782 172 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.228 172 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.228 172 G C -0.092 174.918 174.900 0.183 0.000 1.372 172 G CA 0.026 45.099 45.100 -0.046 0.000 0.862 172 G HN 1.014 nan 8.290 nan 0.000 0.547 173 V N -2.444 117.577 119.914 0.178 0.000 3.181 173 V HA 0.914 5.034 4.120 -0.000 0.000 0.314 173 V C 0.383 176.491 176.094 0.022 0.000 1.173 173 V CA -1.317 61.044 62.300 0.103 0.000 1.052 173 V CB 2.070 33.904 31.823 0.019 0.000 1.123 173 V HN 1.159 nan 8.190 nan 0.000 0.454 174 I N 0.891 121.438 120.570 -0.038 0.000 2.466 174 I HA 0.596 4.766 4.170 -0.000 0.000 0.289 174 I C -0.977 175.069 176.117 -0.119 0.000 1.026 174 I CA -0.778 60.492 61.300 -0.050 0.000 1.078 174 I CB 2.162 40.146 38.000 -0.027 0.000 1.249 174 I HN 0.490 nan 8.210 nan 0.000 0.429 175 V N 6.532 126.358 119.914 -0.145 0.000 2.667 175 V HA 0.556 4.676 4.120 -0.000 0.000 0.308 175 V C -0.298 175.749 176.094 -0.078 0.000 1.048 175 V CA -0.744 61.449 62.300 -0.178 0.000 0.928 175 V CB 2.170 33.803 31.823 -0.316 0.000 1.004 175 V HN 0.632 nan 8.190 nan 0.000 0.444 176 K N 3.603 123.969 120.400 -0.057 0.000 2.498 176 K HA 0.678 4.998 4.320 -0.000 0.000 0.254 176 K C -1.637 174.963 176.600 0.000 0.000 0.933 176 K CA -0.653 55.623 56.287 -0.018 0.000 0.806 176 K CB 2.847 35.338 32.500 -0.014 0.000 1.301 176 K HN 0.481 nan 8.250 nan 0.000 0.432 177 I N 2.008 122.590 120.570 0.021 0.000 2.474 177 I HA 0.365 4.535 4.170 -0.000 0.000 0.294 177 I C -0.574 175.578 176.117 0.058 0.000 1.005 177 I CA -1.319 60.006 61.300 0.041 0.000 1.113 177 I CB 2.027 40.058 38.000 0.051 0.000 1.289 177 I HN 0.149 nan 8.210 nan 0.000 0.436 178 V N 5.048 125.013 119.914 0.084 0.000 2.357 178 V HA 0.444 4.564 4.120 -0.000 0.000 0.284 178 V C -0.698 175.522 176.094 0.209 0.000 1.018 178 V CA -0.351 62.023 62.300 0.123 0.000 0.841 178 V CB 1.373 33.272 31.823 0.126 0.000 0.991 178 V HN 0.888 nan 8.190 nan 0.000 0.437 179 D N 3.274 123.815 120.400 0.235 0.000 2.664 179 D HA 0.246 4.886 4.640 -0.000 0.000 0.292 179 D C 0.885 177.229 176.300 0.074 0.000 1.214 179 D CA -0.696 53.510 54.000 0.344 0.000 0.932 179 D CB 1.118 42.051 40.800 0.223 0.000 1.420 179 D HN 0.365 nan 8.370 nan 0.000 0.471 180 K N -0.510 119.685 120.400 -0.343 0.000 2.144 180 K HA -0.195 4.125 4.320 -0.000 0.000 0.209 180 K C -0.229 176.323 176.600 -0.081 0.000 1.047 180 K CA 1.205 57.153 56.287 -0.564 0.000 0.927 180 K CB -0.503 31.703 32.500 -0.488 0.000 0.716 180 K HN 0.346 nan 8.250 nan 0.000 0.454 184 I N 1.376 121.900 120.570 -0.077 0.000 2.533 184 I HA 0.587 4.757 4.170 -0.000 0.000 0.290 184 I C -0.296 175.812 176.117 -0.016 0.000 1.056 184 I CA -0.800 60.485 61.300 -0.026 0.000 1.057 184 I CB 2.394 40.376 38.000 -0.031 0.000 1.240 184 I HN 0.733 nan 8.210 nan 0.000 0.423 185 R N 4.940 125.442 120.500 0.003 0.000 2.725 185 R HA 0.575 4.915 4.340 -0.000 0.000 0.277 185 R C -1.464 174.843 176.300 0.013 0.000 0.987 185 R CA -0.926 55.178 56.100 0.007 0.000 0.901 185 R CB 1.938 32.246 30.300 0.013 0.000 1.207 185 R HN 0.540 nan 8.270 nan 0.000 0.463 186 Q N 2.357 122.165 119.800 0.013 0.000 2.290 186 Q HA 0.303 4.643 4.340 -0.000 0.000 0.259 186 Q C -0.958 175.059 176.000 0.029 0.000 0.941 186 Q CA -0.916 54.896 55.803 0.015 0.000 0.912 186 Q CB 1.942 30.687 28.738 0.012 0.000 1.244 186 Q HN 0.586 nan 8.270 nan 0.000 0.441 187 V N 5.591 125.528 119.914 0.039 0.000 2.381 187 V HA -0.030 4.090 4.120 -0.000 0.000 0.257 187 V C 0.782 176.926 176.094 0.082 0.000 1.057 187 V CA -0.018 62.324 62.300 0.070 0.000 1.013 187 V CB 0.269 32.157 31.823 0.108 0.000 1.069 187 V HN 0.885 nan 8.190 nan 0.000 0.484 188 D N 3.300 123.739 120.400 0.065 0.000 2.378 188 D HA -0.111 4.529 4.640 -0.000 0.000 0.227 188 D C 0.362 176.708 176.300 0.077 0.000 1.012 188 D CA 0.199 54.236 54.000 0.061 0.000 0.905 188 D CB -0.090 40.734 40.800 0.040 0.000 0.895 188 D HN 0.800 nan 8.370 nan 0.000 0.532 189 D N -1.457 119.003 120.400 0.100 0.000 2.432 189 D HA 0.284 4.924 4.640 -0.000 0.000 0.265 189 D C -0.654 175.732 176.300 0.143 0.000 1.160 189 D CA -0.943 53.109 54.000 0.088 0.000 0.911 189 D CB 0.025 40.849 40.800 0.040 0.000 1.052 189 D HN -0.004 nan 8.370 nan 0.000 0.508 190 F N 0.649 120.605 119.950 0.009 0.000 2.915 190 F HA 0.164 4.691 4.527 -0.000 0.000 0.347 190 F C 1.312 177.116 175.800 0.007 0.000 1.104 190 F CA -0.189 57.819 58.000 0.012 0.000 1.126 190 F CB 0.843 39.856 39.000 0.021 0.000 1.145 190 F HN 0.076 nan 8.300 nan 0.000 0.541 191 Q N 1.399 121.232 119.800 0.054 0.000 2.436 191 Q HA 0.349 4.689 4.340 -0.000 0.000 0.209 191 Q C 0.002 175.958 176.000 -0.072 0.000 0.965 191 Q CA 0.861 56.673 55.803 0.014 0.000 0.910 191 Q CB 0.310 29.058 28.738 0.017 0.000 0.980 191 Q HN 0.268 nan 8.270 nan 0.000 0.491 192 A N -0.509 122.223 122.820 -0.147 0.000 2.596 192 A HA 0.479 4.799 4.320 -0.000 0.000 0.305 192 A C -1.509 175.953 177.584 -0.203 0.000 1.032 192 A CA -0.814 51.118 52.037 -0.175 0.000 0.776 192 A CB 0.758 19.698 19.000 -0.099 0.000 1.253 192 A HN 0.027 nan 8.150 nan 0.000 0.402 193 Q N 0.000 119.656 119.800 -0.241 0.000 2.315 193 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 193 Q CA 0.000 55.686 55.803 -0.195 0.000 1.022 193 Q CB 0.000 28.566 28.738 -0.287 0.000 1.108 193 Q HN 0.000 nan 8.270 nan 0.000 0.481