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 1ryp_1_Y DATA FIRST_RESID -1 DATA SEQUENCE MXDIILGIRV QDSVILASSK AVTRGISVLK DSDDKTRQLS PHTLMSFAGE DATA SEQUENCE AGDTVQFAEY IQANIQLYSI REDYELSPQA VSSFVRQELA KSIRSRRPYQ DATA SEQUENCE VNVLIGGYDK KKNKPELYQI DYLGTKVELP YGAHGYSGFY TFSLLDHHYR DATA SEQUENCE PDMTTEEGLD LLKLCVQELE KRMPMDFKGV IVKIVDKDGI RQVDDFQAQ 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 0.000 176.327 176.300 0.044 0.000 1.140 -1 M CA 0.000 55.322 55.300 0.037 0.000 0.988 -1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 I N 1.193 121.687 120.570 -0.127 0.000 2.336 2 I HA 0.355 4.525 4.170 0.000 0.000 0.292 2 I C -0.512 175.532 176.117 -0.122 0.000 0.991 2 I CA -0.562 60.619 61.300 -0.199 0.000 1.227 2 I CB 1.065 38.761 38.000 -0.506 0.000 1.366 2 I HN 0.126 nan 8.210 nan 0.000 0.466 3 I N 8.044 128.579 120.570 -0.059 0.000 2.497 3 I HA 0.458 4.628 4.170 0.000 0.000 0.284 3 I C -0.447 175.670 176.117 -0.001 0.000 1.060 3 I CA -0.338 60.951 61.300 -0.017 0.000 1.071 3 I CB 1.581 39.619 38.000 0.063 0.000 1.216 3 I HN 0.418 nan 8.210 nan 0.000 0.442 4 L N 4.830 126.045 121.223 -0.013 0.000 2.354 4 L HA 0.971 5.311 4.340 0.000 0.000 0.264 4 L C 0.197 177.086 176.870 0.032 0.000 1.008 4 L CA -0.609 54.245 54.840 0.023 0.000 0.819 4 L CB 2.695 44.763 42.059 0.014 0.000 1.339 4 L HN 0.660 nan 8.230 nan 0.000 0.420 5 G N 1.294 110.135 108.800 0.069 0.000 2.719 5 G HA2 0.694 4.654 3.960 0.000 0.000 0.298 5 G HA3 0.694 4.654 3.960 0.000 0.000 0.298 5 G C -2.255 172.703 174.900 0.097 0.000 1.411 5 G CA -0.342 44.795 45.100 0.061 0.000 0.991 5 G HN 0.379 nan 8.290 nan 0.000 0.509 6 I N 0.519 121.147 120.570 0.095 0.000 2.571 6 I HA 0.613 4.783 4.170 0.000 0.000 0.289 6 I C -0.304 175.890 176.117 0.129 0.000 1.115 6 I CA -1.203 60.182 61.300 0.141 0.000 1.045 6 I CB 2.007 40.108 38.000 0.170 0.000 1.238 6 I HN 0.534 nan 8.210 nan 0.000 0.424 7 R N 7.899 128.475 120.500 0.128 0.000 2.215 7 R HA 0.683 5.023 4.340 0.000 0.000 0.336 7 R C -0.681 175.763 176.300 0.241 0.000 0.996 7 R CA -0.543 55.631 56.100 0.124 0.000 0.847 7 R CB 0.834 31.153 30.300 0.031 0.000 1.127 7 R HN 0.619 nan 8.270 nan 0.000 0.465 8 V N 1.994 122.021 119.914 0.189 0.000 4.175 8 V HA 0.210 4.330 4.120 0.000 0.000 0.272 8 V C 1.329 177.492 176.094 0.114 0.000 1.171 8 V CA -0.033 62.363 62.300 0.161 0.000 0.803 8 V CB 0.423 32.312 31.823 0.111 0.000 1.223 8 V HN 0.874 nan 8.190 nan 0.000 0.413 9 Q N -0.612 119.231 119.800 0.072 0.000 2.096 9 Q HA -0.064 4.276 4.340 0.000 0.000 0.197 9 Q C 0.992 177.049 176.000 0.096 0.000 0.964 9 Q CA 1.939 57.780 55.803 0.063 0.000 0.838 9 Q CB 0.142 28.899 28.738 0.032 0.000 0.906 9 Q HN 0.889 nan 8.270 nan 0.000 0.444 10 D N -0.057 120.412 120.400 0.116 0.000 2.599 10 D HA 0.163 4.803 4.640 0.000 0.000 0.249 10 D C -0.759 175.669 176.300 0.214 0.000 1.313 10 D CA 0.305 54.416 54.000 0.184 0.000 0.815 10 D CB 1.108 41.975 40.800 0.113 0.000 1.077 10 D HN 0.194 nan 8.370 nan 0.000 0.492 11 S N -1.411 114.401 115.700 0.186 0.000 2.615 11 S HA 0.516 4.986 4.470 0.000 0.000 0.268 11 S C -1.177 173.509 174.600 0.144 0.000 1.146 11 S CA -0.779 57.526 58.200 0.175 0.000 0.818 11 S CB 2.168 65.427 63.200 0.099 0.000 1.111 11 S HN -0.170 nan 8.310 nan 0.000 0.465 12 V N 1.493 121.485 119.914 0.131 0.000 2.487 12 V HA 0.568 4.688 4.120 0.000 0.000 0.298 12 V C -0.750 175.392 176.094 0.081 0.000 1.028 12 V CA -0.578 61.782 62.300 0.099 0.000 0.860 12 V CB 1.298 33.174 31.823 0.089 0.000 0.991 12 V HN 0.849 nan 8.190 nan 0.000 0.427 13 I N 5.478 126.092 120.570 0.072 0.000 2.404 13 I HA 0.515 4.685 4.170 0.000 0.000 0.293 13 I C -0.699 175.435 176.117 0.028 0.000 0.992 13 I CA -0.500 60.829 61.300 0.048 0.000 1.149 13 I CB 1.670 39.704 38.000 0.057 0.000 1.315 13 I HN 0.301 nan 8.210 nan 0.000 0.446 14 L N 5.711 126.934 121.223 -0.000 0.000 2.333 14 L HA 0.754 5.094 4.340 0.000 0.000 0.280 14 L C -0.225 176.602 176.870 -0.072 0.000 1.004 14 L CA -0.641 54.189 54.840 -0.018 0.000 0.820 14 L CB 1.883 43.938 42.059 -0.007 0.000 1.247 14 L HN 0.683 nan 8.230 nan 0.000 0.416 15 A N 2.415 125.181 122.820 -0.091 0.000 2.331 15 A HA 0.852 5.172 4.320 0.000 0.000 0.320 15 A C -0.606 176.907 177.584 -0.119 0.000 1.138 15 A CA -0.410 51.532 52.037 -0.159 0.000 0.790 15 A CB 1.349 20.219 19.000 -0.216 0.000 1.206 15 A HN 0.604 nan 8.150 nan 0.000 0.470 16 S N 1.055 116.684 115.700 -0.119 0.000 2.575 16 S HA 0.546 5.016 4.470 0.000 0.000 0.278 16 S C 0.039 174.603 174.600 -0.060 0.000 1.139 16 S CA -0.496 57.642 58.200 -0.103 0.000 0.954 16 S CB 1.611 64.731 63.200 -0.134 0.000 1.054 16 S HN 1.284 nan 8.310 nan 0.000 0.483 17 S N 2.267 117.945 115.700 -0.037 0.000 2.566 17 S HA 0.190 4.660 4.470 0.000 0.000 0.280 17 S C 0.492 175.139 174.600 0.079 0.000 1.343 17 S CA -0.297 57.961 58.200 0.098 0.000 1.036 17 S CB 0.403 63.683 63.200 0.134 0.000 0.866 17 S HN 0.733 nan 8.310 nan 0.000 0.526 18 K N 0.538 121.010 120.400 0.121 0.000 2.374 18 K HA 0.268 4.588 4.320 0.000 0.000 0.196 18 K C 0.608 177.246 176.600 0.064 0.000 1.023 18 K CA 0.261 56.588 56.287 0.066 0.000 1.103 18 K CB 0.314 32.845 32.500 0.051 0.000 0.848 18 K HN 0.726 nan 8.250 nan 0.000 0.528 19 A N 1.288 124.163 122.820 0.091 0.000 2.316 19 A HA 0.475 4.795 4.320 0.000 0.000 0.284 19 A C -0.349 177.274 177.584 0.065 0.000 1.115 19 A CA -0.392 51.688 52.037 0.072 0.000 0.812 19 A CB 0.879 19.929 19.000 0.084 0.000 1.064 19 A HN -0.023 nan 8.150 nan 0.000 0.489 20 V N 2.200 122.145 119.914 0.052 0.000 2.443 20 V HA 0.449 4.569 4.120 0.000 0.000 0.293 20 V C -0.273 175.847 176.094 0.043 0.000 1.021 20 V CA -0.336 61.994 62.300 0.050 0.000 0.848 20 V CB 1.680 33.532 31.823 0.048 0.000 0.998 20 V HN 0.943 nan 8.190 nan 0.000 0.424 21 T N 5.591 120.171 114.554 0.044 0.000 2.792 21 T HA 0.558 4.908 4.350 0.000 0.000 0.280 21 T C -0.278 174.441 174.700 0.031 0.000 0.990 21 T CA -0.734 61.388 62.100 0.036 0.000 0.960 21 T CB 1.161 70.053 68.868 0.040 0.000 0.939 21 T HN 0.348 nan 8.240 nan 0.000 0.439 22 R N 2.553 123.068 120.500 0.026 0.000 2.352 22 R HA 0.607 4.947 4.340 0.000 0.000 0.304 22 R C 1.011 177.322 176.300 0.018 0.000 1.104 22 R CA -0.155 55.959 56.100 0.022 0.000 0.991 22 R CB 0.501 30.814 30.300 0.022 0.000 1.140 22 R HN 1.049 nan 8.270 nan 0.000 0.540 23 G N 2.915 111.725 108.800 0.017 0.000 2.559 23 G HA2 -0.368 3.592 3.960 0.000 0.000 0.282 23 G HA3 -0.368 3.592 3.960 0.000 0.000 0.282 23 G C 0.806 175.715 174.900 0.014 0.000 1.177 23 G CA 0.235 45.344 45.100 0.014 0.000 0.960 23 G HN 0.540 nan 8.290 nan 0.000 0.540 24 I N 1.515 122.092 120.570 0.011 0.000 3.419 24 I HA 0.332 4.502 4.170 0.000 0.000 0.286 24 I C 0.480 176.603 176.117 0.010 0.000 1.268 24 I CA 1.314 62.620 61.300 0.010 0.000 1.414 24 I CB -0.156 37.848 38.000 0.007 0.000 1.074 24 I HN 0.326 nan 8.210 nan 0.000 0.457 25 S N -0.334 115.373 115.700 0.012 0.000 2.599 25 S HA 0.456 4.926 4.470 0.000 0.000 0.294 25 S C -0.595 174.014 174.600 0.015 0.000 1.094 25 S CA -0.539 57.668 58.200 0.012 0.000 0.931 25 S CB 2.555 65.761 63.200 0.010 0.000 1.093 25 S HN -0.125 nan 8.310 nan 0.000 0.488 26 V N 3.325 123.247 119.914 0.014 0.000 2.368 26 V HA 0.212 4.332 4.120 0.000 0.000 0.266 26 V C 0.928 177.032 176.094 0.017 0.000 1.045 26 V CA -0.093 62.218 62.300 0.018 0.000 0.899 26 V CB 0.432 32.264 31.823 0.014 0.000 1.006 26 V HN 0.820 nan 8.190 nan 0.000 0.470 27 L N 3.321 124.557 121.223 0.021 0.000 2.179 27 L HA 0.183 4.523 4.340 0.000 0.000 0.208 27 L C 1.121 178.004 176.870 0.021 0.000 1.096 27 L CA 1.133 55.985 54.840 0.020 0.000 0.779 27 L CB 0.034 42.107 42.059 0.023 0.000 0.922 27 L HN 0.528 nan 8.230 nan 0.000 0.443 28 K N -0.279 120.136 120.400 0.024 0.000 2.502 28 K HA 0.132 4.452 4.320 0.000 0.000 0.257 28 K C -1.065 175.549 176.600 0.025 0.000 0.938 28 K CA -0.397 55.904 56.287 0.024 0.000 0.819 28 K CB 1.793 34.310 32.500 0.029 0.000 1.333 28 K HN -0.121 nan 8.250 nan 0.000 0.434 29 D N 0.270 120.682 120.400 0.020 0.000 2.513 29 D HA 0.016 4.656 4.640 0.000 0.000 0.222 29 D C -0.037 176.275 176.300 0.020 0.000 1.210 29 D CA -0.113 53.897 54.000 0.018 0.000 0.825 29 D CB 0.443 41.246 40.800 0.006 0.000 1.037 29 D HN 0.309 nan 8.370 nan 0.000 0.506 30 S N -0.851 114.863 115.700 0.023 0.000 2.941 30 S HA 0.181 4.651 4.470 0.000 0.000 0.251 30 S C -0.229 174.385 174.600 0.023 0.000 1.029 30 S CA -0.776 57.437 58.200 0.022 0.000 1.062 30 S CB 0.137 63.349 63.200 0.019 0.000 0.977 30 S HN -0.005 nan 8.310 nan 0.000 0.552 31 D N 2.416 122.832 120.400 0.026 0.000 2.351 31 D HA 0.280 4.920 4.640 0.000 0.000 0.251 31 D C -0.834 175.469 176.300 0.005 0.000 1.137 31 D CA 0.340 54.355 54.000 0.026 0.000 0.879 31 D CB 0.780 41.601 40.800 0.036 0.000 1.181 31 D HN 0.114 nan 8.370 nan 0.000 0.448 32 D N 2.934 123.336 120.400 0.003 0.000 2.443 32 D HA 0.138 4.778 4.640 0.000 0.000 0.221 32 D C -0.617 175.635 176.300 -0.081 0.000 1.097 32 D CA -0.474 53.508 54.000 -0.030 0.000 0.865 32 D CB 0.560 41.358 40.800 -0.003 0.000 1.034 32 D HN 0.276 nan 8.370 nan 0.000 0.511 33 K N 2.329 122.599 120.400 -0.218 0.000 3.192 33 K HA 0.204 4.524 4.320 0.000 0.000 0.269 33 K C -0.063 175.950 176.600 -0.978 0.000 1.270 33 K CA -0.114 55.814 56.287 -0.598 0.000 1.249 33 K CB 0.578 32.781 32.500 -0.495 0.000 1.528 33 K HN 0.158 nan 8.250 nan 0.000 0.360 34 T N 0.021 114.291 114.554 -0.474 0.000 2.889 34 T HA 0.415 4.765 4.350 0.000 0.000 0.315 34 T C -1.642 173.155 174.700 0.162 0.000 1.291 34 T CA -0.884 61.101 62.100 -0.192 0.000 1.028 34 T CB 1.128 69.929 68.868 -0.112 0.000 1.235 34 T HN 0.105 nan 8.240 nan 0.000 0.491 35 R N 2.445 123.099 120.500 0.256 0.000 2.621 35 R HA 0.315 4.655 4.340 0.000 0.000 0.284 35 R C -0.827 175.540 176.300 0.112 0.000 0.998 35 R CA -0.747 55.469 56.100 0.194 0.000 0.895 35 R CB 1.915 32.334 30.300 0.200 0.000 1.195 35 R HN 0.721 nan 8.270 nan 0.000 0.450 36 Q N 3.879 123.718 119.800 0.065 0.000 2.323 36 Q HA 0.166 4.506 4.340 0.000 0.000 0.257 36 Q C 0.397 176.413 176.000 0.027 0.000 1.022 36 Q CA -0.036 55.790 55.803 0.037 0.000 0.919 36 Q CB 0.717 29.462 28.738 0.012 0.000 1.220 36 Q HN 0.626 nan 8.270 nan 0.000 0.427 37 L N 2.229 123.471 121.223 0.031 0.000 2.131 37 L HA 0.050 4.390 4.340 0.000 0.000 0.206 37 L C 0.843 177.709 176.870 -0.006 0.000 1.087 37 L CA 0.498 55.344 54.840 0.011 0.000 0.767 37 L CB -0.177 41.894 42.059 0.021 0.000 0.917 37 L HN 0.638 nan 8.230 nan 0.000 0.441 38 S N -2.954 112.745 115.700 -0.001 0.000 2.656 38 S HA 0.389 4.859 4.470 0.000 0.000 0.273 38 S C -2.361 172.215 174.600 -0.039 0.000 1.168 38 S CA -1.096 57.097 58.200 -0.012 0.000 0.817 38 S CB 1.461 64.662 63.200 0.001 0.000 1.146 38 S HN -0.251 nan 8.310 nan 0.000 0.475 39 P HA -0.084 nan 4.420 nan 0.000 0.223 39 P C 0.187 177.234 177.300 -0.421 0.000 1.144 39 P CA 1.530 64.480 63.100 -0.250 0.000 0.783 39 P CB -0.340 31.184 31.700 -0.294 0.000 0.771 40 H N -2.221 116.862 119.070 0.022 0.000 2.662 40 H HA 0.308 4.864 4.556 0.000 0.000 0.268 40 H C -0.296 175.075 175.328 0.072 0.000 1.152 40 H CA -0.002 56.081 56.048 0.058 0.000 1.072 40 H CB 0.477 30.292 29.762 0.087 0.000 1.660 40 H HN -0.075 nan 8.280 nan 0.000 0.584 41 T N 1.354 115.974 114.554 0.110 0.000 2.928 41 T HA 0.431 4.781 4.350 0.000 0.000 0.296 41 T C -1.303 173.443 174.700 0.077 0.000 1.000 41 T CA -0.589 61.572 62.100 0.102 0.000 0.989 41 T CB 2.070 70.988 68.868 0.082 0.000 1.005 41 T HN 0.018 nan 8.240 nan 0.000 0.442 42 L N 3.107 124.385 121.223 0.091 0.000 2.388 42 L HA 0.868 5.208 4.340 0.000 0.000 0.264 42 L C -1.242 175.694 176.870 0.110 0.000 0.998 42 L CA -0.838 54.052 54.840 0.084 0.000 0.817 42 L CB 2.097 44.195 42.059 0.064 0.000 1.338 42 L HN 0.806 nan 8.230 nan 0.000 0.414 43 M N 3.259 122.938 119.600 0.131 0.000 2.327 43 M HA 0.644 5.124 4.480 0.000 0.000 0.298 43 M C -1.140 175.272 176.300 0.187 0.000 1.065 43 M CA -0.289 55.119 55.300 0.180 0.000 0.916 43 M CB 1.962 34.695 32.600 0.221 0.000 1.630 43 M HN 0.790 nan 8.290 nan 0.000 0.442 44 S N 3.489 119.264 115.700 0.124 0.000 2.638 44 S HA 0.924 5.394 4.470 0.000 0.000 0.298 44 S C -0.864 173.776 174.600 0.065 0.000 1.111 44 S CA -0.635 57.520 58.200 -0.074 0.000 1.027 44 S CB 1.332 64.483 63.200 -0.082 0.000 1.064 44 S HN 0.641 nan 8.310 nan 0.000 0.525 45 F N -1.998 117.996 119.950 0.074 0.000 2.654 45 F HA 0.942 5.469 4.527 0.000 0.000 0.308 45 F C -0.661 175.157 175.800 0.030 0.000 1.108 45 F CA -1.268 56.768 58.000 0.059 0.000 0.957 45 F CB 1.208 40.254 39.000 0.077 0.000 1.309 45 F HN 0.925 nan 8.300 nan 0.000 0.446 46 A N 0.978 123.915 122.820 0.194 0.000 2.549 46 A HA 1.002 5.322 4.320 0.000 0.000 0.297 46 A C -0.292 177.316 177.584 0.040 0.000 1.061 46 A CA -0.176 51.922 52.037 0.102 0.000 0.690 46 A CB 1.345 20.368 19.000 0.038 0.000 1.287 46 A HN 2.337 nan 8.150 nan 0.000 0.402 47 G N 0.132 108.948 108.800 0.028 0.000 2.491 47 G HA2 0.431 4.391 3.960 0.000 0.000 0.183 47 G HA3 0.431 4.391 3.960 0.000 0.000 0.183 47 G C -0.921 173.969 174.900 -0.016 0.000 1.221 47 G CA 0.017 45.096 45.100 -0.035 0.000 0.996 47 G HN 1.135 nan 8.290 nan 0.000 0.474 48 E N 1.240 121.420 120.200 -0.033 0.000 2.344 48 E HA 0.586 4.936 4.350 0.000 0.000 0.270 48 E C 1.500 178.111 176.600 0.018 0.000 1.021 48 E CA 1.133 57.524 56.400 -0.015 0.000 0.887 48 E CB 1.038 30.721 29.700 -0.028 0.000 0.997 48 E HN 1.431 nan 8.360 nan 0.000 0.429 49 A N 4.205 127.038 122.820 0.022 0.000 1.865 49 A HA -0.341 3.979 4.320 0.000 0.000 0.244 49 A C 1.870 179.479 177.584 0.043 0.000 1.984 49 A CA 2.875 54.933 52.037 0.035 0.000 0.785 49 A CB -1.656 17.359 19.000 0.026 0.000 0.849 49 A HN 0.801 nan 8.150 nan 0.000 0.501 50 G N -2.501 106.323 108.800 0.039 0.000 2.608 50 G HA2 0.133 4.093 3.960 0.000 0.000 0.210 50 G HA3 0.133 4.093 3.960 0.000 0.000 0.210 50 G C 0.956 175.886 174.900 0.051 0.000 1.139 50 G CA 1.123 46.249 45.100 0.043 0.000 0.812 50 G HN 0.461 nan 8.290 nan 0.000 0.529 51 D N 0.587 121.029 120.400 0.070 0.000 2.158 51 D HA -0.094 4.546 4.640 0.000 0.000 0.197 51 D C 2.488 178.792 176.300 0.007 0.000 0.995 51 D CA 1.312 55.381 54.000 0.116 0.000 0.846 51 D CB -0.416 40.475 40.800 0.152 0.000 0.941 51 D HN 0.169 nan 8.370 nan 0.000 0.456 52 T N -0.210 114.336 114.554 -0.013 0.000 2.580 52 T HA -0.150 4.200 4.350 0.000 0.000 0.265 52 T C 2.034 176.540 174.700 -0.322 0.000 1.063 52 T CA 1.427 63.484 62.100 -0.072 0.000 1.170 52 T CB -0.384 68.543 68.868 0.098 0.000 0.863 52 T HN -0.056 nan 8.240 nan 0.000 0.418 53 V N 1.521 121.314 119.914 -0.201 0.000 2.548 53 V HA -0.095 4.025 4.120 0.000 0.000 0.249 53 V C 2.757 178.739 176.094 -0.186 0.000 1.055 53 V CA 1.330 63.477 62.300 -0.255 0.000 1.065 53 V CB -0.527 31.275 31.823 -0.036 0.000 0.681 53 V HN 0.447 nan 8.190 nan 0.000 0.462 54 Q N -0.869 118.881 119.800 -0.083 0.000 2.084 54 Q HA -0.207 4.133 4.340 0.000 0.000 0.202 54 Q C 2.175 178.127 176.000 -0.080 0.000 0.978 54 Q CA 1.941 57.729 55.803 -0.026 0.000 0.844 54 Q CB -0.406 28.371 28.738 0.064 0.000 0.898 54 Q HN 0.662 nan 8.270 nan 0.000 0.426 55 F N 1.148 120.875 119.950 -0.372 0.000 2.113 55 F HA -0.150 4.377 4.527 0.000 0.000 0.297 55 F C 2.226 177.853 175.800 -0.287 0.000 1.103 55 F CA 1.322 59.004 58.000 -0.530 0.000 1.248 55 F CB -0.455 38.075 39.000 -0.783 0.000 0.999 55 F HN 0.034 nan 8.300 nan 0.000 0.475 56 A N 0.297 122.888 122.820 -0.382 0.000 1.873 56 A HA -0.263 4.057 4.320 0.000 0.000 0.218 56 A C 2.120 179.543 177.584 -0.269 0.000 1.193 56 A CA 2.136 53.909 52.037 -0.441 0.000 0.629 56 A CB -1.084 17.380 19.000 -0.893 0.000 0.826 56 A HN 0.580 nan 8.150 nan 0.000 0.447 57 E N -1.998 118.089 120.200 -0.189 0.000 2.204 57 E HA -0.180 4.170 4.350 0.000 0.000 0.194 57 E C 1.779 178.347 176.600 -0.055 0.000 0.989 57 E CA 1.244 57.594 56.400 -0.084 0.000 0.824 57 E CB -0.252 29.425 29.700 -0.038 0.000 0.756 57 E HN 0.847 nan 8.360 nan 0.000 0.477 58 Y N 1.284 121.455 120.300 -0.215 0.000 2.184 58 Y HA -0.183 4.367 4.550 0.000 0.000 0.290 58 Y C 1.978 177.768 175.900 -0.182 0.000 1.129 58 Y CA 1.169 59.164 58.100 -0.175 0.000 1.144 58 Y CB -0.015 38.333 38.460 -0.187 0.000 0.995 58 Y HN -0.080 nan 8.280 nan 0.000 0.513 59 I N 1.135 121.497 120.570 -0.347 0.000 2.226 59 I HA -0.315 3.855 4.170 0.000 0.000 0.245 59 I C 2.471 178.485 176.117 -0.172 0.000 1.100 59 I CA 1.764 62.885 61.300 -0.299 0.000 1.374 59 I CB -1.465 36.321 38.000 -0.357 0.000 1.057 59 I HN 0.473 nan 8.210 nan 0.000 0.413 60 Q N 1.037 120.751 119.800 -0.144 0.000 2.020 60 Q HA -0.204 4.136 4.340 0.000 0.000 0.202 60 Q C 2.368 178.309 176.000 -0.098 0.000 0.982 60 Q CA 2.322 58.074 55.803 -0.085 0.000 0.838 60 Q CB -0.042 28.667 28.738 -0.048 0.000 0.899 60 Q HN 0.447 nan 8.270 nan 0.000 0.423 61 A N 0.922 123.674 122.820 -0.113 0.000 1.892 61 A HA -0.286 4.034 4.320 0.000 0.000 0.218 61 A C 1.755 179.256 177.584 -0.139 0.000 1.188 61 A CA 2.095 54.070 52.037 -0.104 0.000 0.631 61 A CB -0.980 17.968 19.000 -0.088 0.000 0.822 61 A HN 0.582 nan 8.150 nan 0.000 0.447 62 N N -0.334 118.230 118.700 -0.226 0.000 2.188 62 N HA -0.069 4.671 4.740 0.000 0.000 0.184 62 N C 1.475 176.853 175.510 -0.221 0.000 1.018 62 N CA 1.445 54.355 53.050 -0.233 0.000 0.858 62 N CB -0.143 38.184 38.487 -0.267 0.000 0.989 62 N HN 0.420 nan 8.380 nan 0.000 0.426 63 I N 0.917 121.370 120.570 -0.196 0.000 2.286 63 I HA -0.157 4.013 4.170 0.000 0.000 0.245 63 I C 1.910 177.989 176.117 -0.063 0.000 1.104 63 I CA 1.188 62.386 61.300 -0.170 0.000 1.397 63 I CB -1.150 36.769 38.000 -0.136 0.000 1.072 63 I HN 0.274 nan 8.210 nan 0.000 0.417 64 Q N 0.179 119.946 119.800 -0.055 0.000 2.181 64 Q HA -0.218 4.122 4.340 0.000 0.000 0.205 64 Q C 2.244 178.238 176.000 -0.011 0.000 0.980 64 Q CA 1.249 57.037 55.803 -0.024 0.000 0.862 64 Q CB -0.167 28.553 28.738 -0.029 0.000 0.905 64 Q HN 0.346 nan 8.270 nan 0.000 0.429 65 L N -0.750 120.456 121.223 -0.028 0.000 2.109 65 L HA -0.137 4.203 4.340 0.000 0.000 0.207 65 L C 2.057 178.919 176.870 -0.013 0.000 1.086 65 L CA 1.524 56.346 54.840 -0.029 0.000 0.760 65 L CB -0.486 41.542 42.059 -0.051 0.000 0.910 65 L HN 0.135 nan 8.230 nan 0.000 0.437 66 Y N -0.223 120.002 120.300 -0.124 0.000 2.163 66 Y HA -0.213 4.337 4.550 0.000 0.000 0.288 66 Y C 2.663 178.531 175.900 -0.054 0.000 1.136 66 Y CA 1.807 59.840 58.100 -0.111 0.000 1.147 66 Y CB -0.464 37.893 38.460 -0.172 0.000 0.987 66 Y HN 0.224 nan 8.280 nan 0.000 0.509 67 S N 0.326 116.159 115.700 0.220 0.000 2.374 67 S HA -0.220 4.250 4.470 0.000 0.000 0.227 67 S C 2.087 176.731 174.600 0.073 0.000 1.037 67 S CA 1.808 60.103 58.200 0.158 0.000 1.024 67 S CB -0.473 62.777 63.200 0.083 0.000 0.861 67 S HN 0.493 nan 8.310 nan 0.000 0.456 68 I N 0.534 121.117 120.570 0.022 0.000 2.333 68 I HA -0.070 4.100 4.170 0.000 0.000 0.246 68 I C 2.686 178.781 176.117 -0.037 0.000 1.106 68 I CA 0.671 61.969 61.300 -0.004 0.000 1.411 68 I CB -0.174 37.820 38.000 -0.010 0.000 1.082 68 I HN 0.201 nan 8.210 nan 0.000 0.420 69 R N 0.785 121.234 120.500 -0.085 0.000 2.096 69 R HA -0.215 4.125 4.340 0.000 0.000 0.235 69 R C 1.683 177.899 176.300 -0.140 0.000 1.127 69 R CA 1.674 57.697 56.100 -0.128 0.000 0.968 69 R CB 0.101 30.280 30.300 -0.201 0.000 0.861 69 R HN 0.171 nan 8.270 nan 0.000 0.440 70 E N -0.097 120.009 120.200 -0.157 0.000 2.431 70 E HA -0.009 4.341 4.350 0.000 0.000 0.200 70 E C -0.427 176.186 176.600 0.022 0.000 0.995 70 E CA 0.477 56.810 56.400 -0.111 0.000 0.915 70 E CB 0.344 29.929 29.700 -0.192 0.000 0.930 70 E HN 0.305 nan 8.360 nan 0.000 0.496 71 D N -0.933 119.503 120.400 0.059 0.000 2.723 71 D HA -0.268 4.372 4.640 0.000 0.000 0.236 71 D C -1.328 175.106 176.300 0.222 0.000 1.138 71 D CA 0.634 54.694 54.000 0.100 0.000 0.676 71 D CB -1.149 39.689 40.800 0.062 0.000 1.069 71 D HN 0.226 nan 8.370 nan 0.000 0.430 72 Y N -0.385 119.953 120.300 0.063 0.000 2.581 72 Y HA 0.415 4.965 4.550 0.000 0.000 0.337 72 Y C -1.170 174.800 175.900 0.115 0.000 1.108 72 Y CA -1.112 57.041 58.100 0.088 0.000 1.033 72 Y CB 1.505 40.027 38.460 0.103 0.000 1.318 72 Y HN 0.006 nan 8.280 nan 0.000 0.459 73 E N 5.117 125.173 120.200 -0.240 0.000 2.113 73 E HA 0.399 4.749 4.350 0.000 0.000 0.273 73 E C -1.210 175.258 176.600 -0.220 0.000 0.924 73 E CA -0.526 55.781 56.400 -0.155 0.000 0.764 73 E CB 0.806 30.432 29.700 -0.123 0.000 1.104 73 E HN 0.730 nan 8.360 nan 0.000 0.406 74 L N 3.281 124.439 121.223 -0.108 0.000 2.506 74 L HA 0.016 4.356 4.340 0.000 0.000 0.281 74 L C 0.780 177.584 176.870 -0.110 0.000 1.228 74 L CA 0.070 54.825 54.840 -0.142 0.000 0.850 74 L CB 0.650 42.496 42.059 -0.355 0.000 1.110 74 L HN 0.666 nan 8.230 nan 0.000 0.496 75 S N 1.986 117.646 115.700 -0.067 0.000 2.600 75 S HA 0.177 4.647 4.470 0.000 0.000 0.265 75 S C -1.905 172.675 174.600 -0.033 0.000 1.325 75 S CA -1.108 57.066 58.200 -0.043 0.000 1.002 75 S CB 0.874 64.065 63.200 -0.014 0.000 0.921 75 S HN 0.420 nan 8.310 nan 0.000 0.554 76 P HA -0.115 nan 4.420 nan 0.000 0.217 76 P C 1.812 179.104 177.300 -0.013 0.000 1.150 76 P CA 0.823 63.967 63.100 0.072 0.000 0.832 76 P CB 0.012 31.820 31.700 0.181 0.000 0.787 77 Q N -0.168 119.631 119.800 -0.003 0.000 2.124 77 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 77 Q C 1.962 177.840 176.000 -0.204 0.000 0.977 77 Q CA 2.125 57.826 55.803 -0.171 0.000 0.850 77 Q CB -0.755 27.986 28.738 0.006 0.000 0.901 77 Q HN 0.116 nan 8.270 nan 0.000 0.429 78 A N -0.281 122.471 122.820 -0.113 0.000 1.872 78 A HA -0.089 4.231 4.320 0.000 0.000 0.214 78 A C 2.353 179.878 177.584 -0.098 0.000 1.187 78 A CA 1.420 53.394 52.037 -0.105 0.000 0.614 78 A CB -0.670 18.258 19.000 -0.120 0.000 0.826 78 A HN 0.237 nan 8.150 nan 0.000 0.442 79 V N 1.143 120.994 119.914 -0.104 0.000 2.332 79 V HA -0.261 3.859 4.120 0.000 0.000 0.248 79 V C 3.033 179.133 176.094 0.009 0.000 1.055 79 V CA 2.446 64.721 62.300 -0.041 0.000 1.038 79 V CB -0.989 30.813 31.823 -0.034 0.000 0.651 79 V HN 0.823 nan 8.190 nan 0.000 0.450 80 S N -0.554 115.061 115.700 -0.142 0.000 2.383 80 S HA -0.172 4.298 4.470 0.000 0.000 0.227 80 S C 2.058 176.576 174.600 -0.136 0.000 1.026 80 S CA 1.631 59.706 58.200 -0.208 0.000 0.981 80 S CB -0.480 62.323 63.200 -0.662 0.000 0.818 80 S HN 0.483 nan 8.310 nan 0.000 0.472 81 S N 1.135 116.755 115.700 -0.133 0.000 2.383 81 S HA 0.063 4.533 4.470 0.000 0.000 0.227 81 S C 1.314 175.931 174.600 0.028 0.000 1.026 81 S CA 1.144 59.311 58.200 -0.055 0.000 0.981 81 S CB -0.609 62.566 63.200 -0.043 0.000 0.818 81 S HN 0.627 nan 8.310 nan 0.000 0.472 82 F N 2.476 122.383 119.950 -0.071 0.000 2.102 82 F HA -0.101 4.426 4.527 0.000 0.000 0.298 82 F C 2.082 177.892 175.800 0.017 0.000 1.105 82 F CA 1.031 59.010 58.000 -0.034 0.000 1.239 82 F CB -0.605 38.352 39.000 -0.073 0.000 0.991 82 F HN -0.040 nan 8.300 nan 0.000 0.474 83 V N 1.248 121.135 119.914 -0.045 0.000 2.343 83 V HA -0.281 3.839 4.120 0.000 0.000 0.247 83 V C 2.667 178.768 176.094 0.012 0.000 1.051 83 V CA 2.207 64.493 62.300 -0.023 0.000 1.036 83 V CB -0.815 31.081 31.823 0.122 0.000 0.654 83 V HN 0.330 nan 8.190 nan 0.000 0.451 84 R N -0.219 120.275 120.500 -0.011 0.000 2.070 84 R HA -0.234 4.106 4.340 0.000 0.000 0.233 84 R C 2.472 178.752 176.300 -0.033 0.000 1.137 84 R CA 2.176 58.269 56.100 -0.012 0.000 0.945 84 R CB -0.326 29.962 30.300 -0.019 0.000 0.845 84 R HN 0.604 nan 8.270 nan 0.000 0.430 85 Q N -0.048 119.716 119.800 -0.061 0.000 2.135 85 Q HA -0.185 4.155 4.340 0.000 0.000 0.204 85 Q C 1.651 177.616 176.000 -0.058 0.000 0.981 85 Q CA 1.506 57.274 55.803 -0.057 0.000 0.856 85 Q CB 0.143 28.850 28.738 -0.052 0.000 0.902 85 Q HN 0.301 nan 8.270 nan 0.000 0.425 86 E N 0.405 120.543 120.200 -0.104 0.000 2.077 86 E HA -0.154 4.196 4.350 0.000 0.000 0.193 86 E C 2.109 178.785 176.600 0.128 0.000 0.989 86 E CA 0.849 57.263 56.400 0.022 0.000 0.800 86 E CB -0.204 29.523 29.700 0.045 0.000 0.746 86 E HN 0.435 nan 8.360 nan 0.000 0.452 87 L N 0.322 121.591 121.223 0.077 0.000 2.056 87 L HA -0.095 4.245 4.340 0.000 0.000 0.207 87 L C 2.404 179.256 176.870 -0.030 0.000 1.078 87 L CA 1.081 55.907 54.840 -0.024 0.000 0.749 87 L CB -0.449 41.546 42.059 -0.107 0.000 0.901 87 L HN 0.037 nan 8.230 nan 0.000 0.433 88 A N -0.477 122.323 122.820 -0.034 0.000 2.172 88 A HA -0.161 4.159 4.320 0.000 0.000 0.216 88 A C 2.253 179.818 177.584 -0.031 0.000 1.154 88 A CA 1.249 53.258 52.037 -0.046 0.000 0.701 88 A CB -0.264 18.711 19.000 -0.041 0.000 0.789 88 A HN 0.326 nan 8.150 nan 0.000 0.465 89 K N -0.182 120.213 120.400 -0.008 0.000 2.067 89 K HA -0.071 4.249 4.320 0.000 0.000 0.203 89 K C 2.414 179.000 176.600 -0.022 0.000 1.048 89 K CA 1.290 57.573 56.287 -0.006 0.000 0.954 89 K CB -0.163 32.347 32.500 0.017 0.000 0.737 89 K HN 0.572 nan 8.250 nan 0.000 0.444 90 S N 1.261 116.954 115.700 -0.012 0.000 2.442 90 S HA -0.135 4.335 4.470 0.000 0.000 0.236 90 S C 1.969 176.532 174.600 -0.062 0.000 1.007 90 S CA 0.698 58.860 58.200 -0.063 0.000 0.965 90 S CB -0.241 62.928 63.200 -0.052 0.000 0.773 90 S HN 0.154 nan 8.310 nan 0.000 0.504 91 I N 1.643 122.182 120.570 -0.052 0.000 2.423 91 I HA 0.065 4.235 4.170 0.000 0.000 0.254 91 I C 2.159 178.247 176.117 -0.048 0.000 1.151 91 I CA 1.078 62.343 61.300 -0.058 0.000 1.421 91 I CB -0.341 37.597 38.000 -0.104 0.000 1.079 91 I HN 0.260 nan 8.210 nan 0.000 0.431 92 R N -0.834 119.638 120.500 -0.047 0.000 2.652 92 R HA 0.224 4.564 4.340 0.000 0.000 0.372 92 R C 0.627 176.900 176.300 -0.045 0.000 1.104 92 R CA -0.093 55.983 56.100 -0.040 0.000 1.072 92 R CB 0.367 30.646 30.300 -0.034 0.000 1.367 92 R HN 0.233 nan 8.270 nan 0.000 0.577 93 S N -0.446 115.217 115.700 -0.061 0.000 2.686 93 S HA 0.145 4.615 4.470 0.000 0.000 0.270 93 S C 1.355 175.910 174.600 -0.074 0.000 1.194 93 S CA -0.527 57.626 58.200 -0.078 0.000 0.990 93 S CB 1.516 64.641 63.200 -0.124 0.000 1.029 93 S HN 0.372 nan 8.310 nan 0.000 0.560 94 R N 0.438 120.889 120.500 -0.082 0.000 2.070 94 R HA 0.080 4.420 4.340 0.000 0.000 0.233 94 R C 0.693 176.947 176.300 -0.077 0.000 1.137 94 R CA 1.164 57.222 56.100 -0.070 0.000 0.945 94 R CB -0.004 30.254 30.300 -0.070 0.000 0.845 94 R HN 0.596 nan 8.270 nan 0.000 0.430 95 R N 0.922 121.354 120.500 -0.112 0.000 2.521 95 R HA 0.339 4.679 4.340 0.000 0.000 0.295 95 R C -2.655 173.541 176.300 -0.174 0.000 1.183 95 R CA -1.943 54.088 56.100 -0.115 0.000 0.957 95 R CB 1.777 32.012 30.300 -0.109 0.000 1.171 95 R HN 0.094 nan 8.270 nan 0.000 0.494 96 P HA 0.030 nan 4.420 nan 0.000 0.271 96 P C -1.059 176.196 177.300 -0.075 0.000 1.216 96 P CA -0.061 62.973 63.100 -0.110 0.000 0.776 96 P CB 0.361 32.053 31.700 -0.012 0.000 0.881 97 Y N 1.296 121.553 120.300 -0.072 0.000 2.442 97 Y HA 0.088 4.638 4.550 0.000 0.000 0.330 97 Y C 1.295 177.139 175.900 -0.093 0.000 1.129 97 Y CA 0.574 58.603 58.100 -0.119 0.000 1.365 97 Y CB 0.371 38.684 38.460 -0.245 0.000 1.233 97 Y HN 0.297 nan 8.280 nan 0.000 0.529 98 Q N 3.304 123.142 119.800 0.064 0.000 2.788 98 Q HA 0.413 4.753 4.340 0.000 0.000 0.278 98 Q C -1.342 174.601 176.000 -0.094 0.000 1.126 98 Q CA -0.348 55.427 55.803 -0.045 0.000 1.017 98 Q CB 0.840 29.492 28.738 -0.143 0.000 1.219 98 Q HN 0.354 nan 8.270 nan 0.000 0.503 99 V N 1.369 121.214 119.914 -0.116 0.000 2.588 99 V HA 0.416 4.536 4.120 0.000 0.000 0.304 99 V C -0.351 175.634 176.094 -0.182 0.000 1.042 99 V CA -0.985 61.210 62.300 -0.174 0.000 0.877 99 V CB 2.099 33.724 31.823 -0.330 0.000 0.996 99 V HN 0.523 nan 8.190 nan 0.000 0.425 100 N N 2.756 121.343 118.700 -0.188 0.000 2.362 100 N HA 0.741 5.481 4.740 0.000 0.000 0.298 100 N C -0.753 174.634 175.510 -0.205 0.000 1.048 100 N CA -0.282 52.518 53.050 -0.416 0.000 0.858 100 N CB 2.873 40.838 38.487 -0.870 0.000 1.218 100 N HN 0.646 nan 8.380 nan 0.000 0.488 101 V N -0.702 119.188 119.914 -0.039 0.000 3.102 101 V HA 0.697 4.817 4.120 0.000 0.000 0.312 101 V C -0.813 175.488 176.094 0.344 0.000 1.135 101 V CA -0.903 61.528 62.300 0.219 0.000 1.022 101 V CB 2.374 34.358 31.823 0.268 0.000 1.056 101 V HN 0.433 nan 8.190 nan 0.000 0.436 102 L N 2.692 124.082 121.223 0.279 0.000 2.410 102 L HA 0.634 4.974 4.340 0.000 0.000 0.270 102 L C -1.102 175.885 176.870 0.195 0.000 0.983 102 L CA -0.456 54.517 54.840 0.222 0.000 0.822 102 L CB 2.147 44.299 42.059 0.156 0.000 1.285 102 L HN 0.610 nan 8.230 nan 0.000 0.409 103 I N 2.386 123.082 120.570 0.209 0.000 2.382 103 I HA 0.439 4.609 4.170 0.000 0.000 0.286 103 I C 0.339 176.570 176.117 0.190 0.000 1.002 103 I CA -0.385 61.039 61.300 0.207 0.000 1.135 103 I CB 1.919 40.061 38.000 0.237 0.000 1.288 103 I HN 0.617 nan 8.210 nan 0.000 0.448 104 G N 4.063 112.947 108.800 0.140 0.000 2.422 104 G HA2 0.694 4.654 3.960 0.000 0.000 0.317 104 G HA3 0.694 4.654 3.960 0.000 0.000 0.317 104 G C -0.487 174.492 174.900 0.131 0.000 1.210 104 G CA -0.536 44.631 45.100 0.111 0.000 0.930 104 G HN 0.762 nan 8.290 nan 0.000 0.468 105 G N 0.072 108.955 108.800 0.138 0.000 2.619 105 G HA2 0.517 4.477 3.960 0.000 0.000 0.296 105 G HA3 0.517 4.477 3.960 0.000 0.000 0.296 105 G C -2.003 172.989 174.900 0.154 0.000 1.334 105 G CA -0.802 44.393 45.100 0.159 0.000 0.934 105 G HN 0.543 nan 8.290 nan 0.000 0.476 106 Y N 1.341 121.693 120.300 0.086 0.000 2.334 106 Y HA 0.413 4.963 4.550 0.000 0.000 0.336 106 Y C -0.398 175.495 175.900 -0.012 0.000 0.960 106 Y CA -0.913 57.212 58.100 0.042 0.000 1.164 106 Y CB 1.754 40.249 38.460 0.060 0.000 1.155 106 Y HN 0.429 nan 8.280 nan 0.000 0.478 107 D N 6.035 126.193 120.400 -0.403 0.000 2.402 107 D HA 0.067 4.707 4.640 0.000 0.000 0.235 107 D C 0.571 176.700 176.300 -0.285 0.000 1.226 107 D CA 0.102 53.948 54.000 -0.256 0.000 0.918 107 D CB 0.891 41.569 40.800 -0.203 0.000 1.043 107 D HN 0.564 nan 8.370 nan 0.000 0.506 108 K N 2.935 123.250 120.400 -0.141 0.000 2.360 108 K HA -0.161 4.159 4.320 0.000 0.000 0.201 108 K C 1.521 178.084 176.600 -0.062 0.000 1.046 108 K CA 0.564 56.808 56.287 -0.072 0.000 0.945 108 K CB 0.289 32.669 32.500 -0.199 0.000 0.750 108 K HN 0.438 nan 8.250 nan 0.000 0.464 109 K N 1.267 121.620 120.400 -0.078 0.000 2.128 109 K HA -0.012 4.308 4.320 0.000 0.000 0.202 109 K C 1.577 178.155 176.600 -0.037 0.000 1.050 109 K CA 0.782 57.048 56.287 -0.035 0.000 0.966 109 K CB 0.273 32.769 32.500 -0.006 0.000 0.759 109 K HN -0.109 nan 8.250 nan 0.000 0.454 110 K N 0.371 120.726 120.400 -0.074 0.000 2.400 110 K HA 0.095 4.415 4.320 0.000 0.000 0.194 110 K C -0.106 176.437 176.600 -0.096 0.000 1.033 110 K CA 0.082 56.325 56.287 -0.074 0.000 1.021 110 K CB 0.284 32.733 32.500 -0.084 0.000 0.808 110 K HN 0.188 nan 8.250 nan 0.000 0.505 111 N N 1.747 120.364 118.700 -0.138 0.000 2.738 111 N HA -0.168 4.572 4.740 0.000 0.000 0.249 111 N C -1.280 174.095 175.510 -0.224 0.000 1.047 111 N CA 1.158 54.141 53.050 -0.112 0.000 0.707 111 N CB -0.619 37.889 38.487 0.035 0.000 0.937 111 N HN 0.271 nan 8.380 nan 0.000 0.545 112 K N -0.037 120.066 120.400 -0.494 0.000 2.498 112 K HA 0.445 4.765 4.320 0.000 0.000 0.254 112 K C -2.642 173.624 176.600 -0.557 0.000 0.933 112 K CA -1.338 54.720 56.287 -0.382 0.000 0.806 112 K CB 3.186 35.576 32.500 -0.183 0.000 1.301 112 K HN -0.119 nan 8.250 nan 0.000 0.432 113 P HA 0.257 nan 4.420 nan 0.000 0.284 113 P C -1.264 175.973 177.300 -0.106 0.000 1.258 113 P CA -0.371 62.653 63.100 -0.127 0.000 0.824 113 P CB 1.285 33.050 31.700 0.109 0.000 1.038 114 E N 0.719 120.867 120.200 -0.086 0.000 2.356 114 E HA 0.541 4.891 4.350 0.000 0.000 0.275 114 E C -1.342 175.143 176.600 -0.191 0.000 0.904 114 E CA -0.911 55.383 56.400 -0.176 0.000 0.757 114 E CB 2.170 31.766 29.700 -0.172 0.000 1.232 114 E HN 0.237 nan 8.360 nan 0.000 0.442 115 L N 2.615 123.626 121.223 -0.353 0.000 2.381 115 L HA 0.487 4.827 4.340 0.000 0.000 0.274 115 L C -1.993 174.608 176.870 -0.448 0.000 0.988 115 L CA -0.419 54.269 54.840 -0.253 0.000 0.824 115 L CB 0.803 42.775 42.059 -0.145 0.000 1.263 115 L HN 0.458 nan 8.230 nan 0.000 0.410 116 Y N 3.132 123.439 120.300 0.012 0.000 2.364 116 Y HA 0.552 5.102 4.550 0.000 0.000 0.340 116 Y C -0.207 175.717 175.900 0.041 0.000 0.975 116 Y CA -0.400 57.710 58.100 0.017 0.000 1.089 116 Y CB 1.876 40.356 38.460 0.035 0.000 1.192 116 Y HN 0.541 nan 8.280 nan 0.000 0.454 117 Q N 4.389 124.287 119.800 0.164 0.000 2.348 117 Q HA 0.659 4.999 4.340 0.000 0.000 0.265 117 Q C -1.690 174.436 176.000 0.209 0.000 0.998 117 Q CA -0.491 55.392 55.803 0.135 0.000 0.831 117 Q CB 0.923 29.641 28.738 -0.034 0.000 1.251 117 Q HN 0.757 nan 8.270 nan 0.000 0.456 118 I N 3.801 124.560 120.570 0.314 0.000 2.447 118 I HA 0.261 4.431 4.170 0.000 0.000 0.287 118 I C -0.466 175.775 176.117 0.206 0.000 1.023 118 I CA -1.081 60.351 61.300 0.220 0.000 1.083 118 I CB 1.586 39.671 38.000 0.141 0.000 1.245 118 I HN 0.647 nan 8.210 nan 0.000 0.434 119 D N 4.713 125.218 120.400 0.174 0.000 2.383 119 D HA -0.002 4.638 4.640 0.000 0.000 0.248 119 D C 1.022 177.310 176.300 -0.020 0.000 1.170 119 D CA -0.410 53.631 54.000 0.069 0.000 0.977 119 D CB 0.480 41.381 40.800 0.168 0.000 1.120 119 D HN 0.615 nan 8.370 nan 0.000 0.481 120 Y N -0.732 119.475 120.300 -0.154 0.000 2.446 120 Y HA -0.076 4.474 4.550 0.000 0.000 0.287 120 Y C 1.310 177.147 175.900 -0.106 0.000 1.159 120 Y CA 1.030 59.036 58.100 -0.158 0.000 1.297 120 Y CB -0.778 37.597 38.460 -0.141 0.000 0.974 120 Y HN 0.294 nan 8.280 nan 0.000 0.557 121 L N 0.411 121.251 121.223 -0.639 0.000 2.558 121 L HA 0.315 4.655 4.340 0.000 0.000 0.225 121 L C 1.639 178.367 176.870 -0.236 0.000 1.128 121 L CA 0.545 55.072 54.840 -0.521 0.000 0.868 121 L CB -0.375 41.355 42.059 -0.548 0.000 1.006 121 L HN 0.539 nan 8.230 nan 0.000 0.454 122 G N 0.471 109.176 108.800 -0.158 0.000 2.142 122 G HA2 -0.221 3.739 3.960 0.000 0.000 0.225 122 G HA3 -0.221 3.739 3.960 0.000 0.000 0.225 122 G C 0.126 174.994 174.900 -0.052 0.000 1.015 122 G CA 0.019 45.071 45.100 -0.081 0.000 0.716 122 G HN 0.220 nan 8.290 nan 0.000 0.508 123 T N 0.930 115.457 114.554 -0.044 0.000 2.747 123 T HA 0.474 4.824 4.350 0.000 0.000 0.301 123 T C 0.235 174.957 174.700 0.037 0.000 0.952 123 T CA 0.003 62.097 62.100 -0.010 0.000 0.983 123 T CB 1.546 70.409 68.868 -0.009 0.000 0.930 123 T HN 0.446 nan 8.240 nan 0.000 0.494 124 K N 2.917 123.339 120.400 0.037 0.000 2.182 124 K HA 0.689 5.009 4.320 0.000 0.000 0.262 124 K C -1.362 175.283 176.600 0.075 0.000 0.957 124 K CA -0.699 55.632 56.287 0.073 0.000 0.842 124 K CB 1.435 33.970 32.500 0.058 0.000 1.099 124 K HN 0.383 nan 8.250 nan 0.000 0.438 125 V N 3.315 123.287 119.914 0.096 0.000 2.808 125 V HA 0.273 4.393 4.120 0.000 0.000 0.308 125 V C -1.413 174.711 176.094 0.051 0.000 1.099 125 V CA -0.700 61.630 62.300 0.049 0.000 0.920 125 V CB 1.992 33.809 31.823 -0.010 0.000 1.014 125 V HN 0.928 nan 8.190 nan 0.000 0.425 126 E N 5.532 125.730 120.200 -0.004 0.000 2.174 126 E HA 0.673 5.023 4.350 0.000 0.000 0.282 126 E C -1.635 174.827 176.600 -0.229 0.000 0.992 126 E CA -0.359 55.934 56.400 -0.178 0.000 0.803 126 E CB 1.387 30.980 29.700 -0.179 0.000 1.090 126 E HN 0.637 nan 8.360 nan 0.000 0.396 127 L N 4.000 125.042 121.223 -0.301 0.000 2.403 127 L HA 0.376 4.716 4.340 0.000 0.000 0.253 127 L C -2.119 174.503 176.870 -0.413 0.000 1.045 127 L CA -1.960 52.658 54.840 -0.370 0.000 0.845 127 L CB 2.101 43.908 42.059 -0.420 0.000 1.447 127 L HN 0.377 nan 8.230 nan 0.000 0.411 128 P HA -0.014 nan 4.420 nan 0.000 0.220 128 P C -1.385 175.623 177.300 -0.487 0.000 1.152 128 P CA 1.072 63.816 63.100 -0.593 0.000 0.812 128 P CB 0.192 31.298 31.700 -0.989 0.000 0.792 129 Y N -4.218 115.846 120.300 -0.394 0.000 2.592 129 Y HA 0.773 5.323 4.550 0.000 0.000 0.334 129 Y C -0.251 175.527 175.900 -0.202 0.000 1.136 129 Y CA -1.567 56.383 58.100 -0.249 0.000 1.042 129 Y CB 0.653 38.970 38.460 -0.239 0.000 1.325 129 Y HN -0.108 nan 8.280 nan 0.000 0.457 130 G N -0.044 108.813 108.800 0.096 0.000 2.649 130 G HA2 0.904 4.864 3.960 0.000 0.000 0.290 130 G HA3 0.904 4.864 3.960 0.000 0.000 0.290 130 G C -1.958 173.068 174.900 0.210 0.000 1.426 130 G CA -0.478 44.692 45.100 0.118 0.000 0.794 130 G HN 1.492 nan 8.290 nan 0.000 0.483 131 A N -0.524 122.375 122.820 0.133 0.000 2.564 131 A HA 0.825 5.145 4.320 0.000 0.000 0.291 131 A C -1.802 175.652 177.584 -0.216 0.000 1.102 131 A CA -0.673 51.349 52.037 -0.026 0.000 0.660 131 A CB 1.402 20.375 19.000 -0.046 0.000 1.283 131 A HN 0.847 nan 8.150 nan 0.000 0.430 132 H N -0.691 118.394 119.070 0.026 0.000 2.690 132 H HA 0.655 5.211 4.556 0.000 0.000 0.368 132 H C 0.887 176.204 175.328 -0.018 0.000 1.150 132 H CA 0.601 56.659 56.048 0.017 0.000 1.174 132 H CB 1.680 31.459 29.762 0.029 0.000 1.684 132 H HN 1.968 nan 8.280 nan 0.000 0.538 133 G N 1.234 110.103 108.800 0.115 0.000 2.523 133 G HA2 -0.366 3.594 3.960 0.000 0.000 0.271 133 G HA3 -0.366 3.594 3.960 0.000 0.000 0.271 133 G C 0.253 175.128 174.900 -0.042 0.000 1.146 133 G CA 0.739 45.797 45.100 -0.070 0.000 0.961 133 G HN 0.557 nan 8.290 nan 0.000 0.549 134 Y N 1.739 122.123 120.300 0.140 0.000 2.476 134 Y HA 0.206 4.756 4.550 0.000 0.000 0.283 134 Y C 3.275 179.299 175.900 0.206 0.000 1.109 134 Y CA 1.367 59.578 58.100 0.185 0.000 1.246 134 Y CB -0.455 38.053 38.460 0.079 0.000 1.068 134 Y HN 0.415 nan 8.280 nan 0.000 0.552 135 S N 0.097 115.959 115.700 0.270 0.000 2.393 135 S HA -0.317 4.153 4.470 0.000 0.000 0.234 135 S C 2.423 176.997 174.600 -0.043 0.000 1.064 135 S CA 1.675 59.963 58.200 0.147 0.000 1.088 135 S CB -1.137 62.059 63.200 -0.006 0.000 0.939 135 S HN 0.660 nan 8.310 nan 0.000 0.448 136 G N 0.048 108.620 108.800 -0.380 0.000 2.448 136 G HA2 -0.124 3.836 3.960 0.000 0.000 0.219 136 G HA3 -0.124 3.836 3.960 0.000 0.000 0.219 136 G C 1.094 175.487 174.900 -0.846 0.000 1.127 136 G CA 0.419 44.755 45.100 -1.274 0.000 0.766 136 G HN 0.486 nan 8.290 nan 0.000 0.552 137 F N -0.154 119.552 119.950 -0.407 0.000 2.161 137 F HA -0.022 4.505 4.527 0.000 0.000 0.300 137 F C 2.357 177.978 175.800 -0.298 0.000 1.089 137 F CA 1.224 59.020 58.000 -0.339 0.000 1.282 137 F CB -0.203 38.542 39.000 -0.426 0.000 1.010 137 F HN 0.181 nan 8.300 nan 0.000 0.485 138 Y N -1.198 119.147 120.300 0.075 0.000 2.347 138 Y HA -0.070 4.480 4.550 -0.000 0.000 0.294 138 Y C 2.659 178.575 175.900 0.025 0.000 1.117 138 Y CA 1.209 59.340 58.100 0.051 0.000 1.184 138 Y CB -1.206 37.281 38.460 0.046 0.000 1.047 138 Y HN 0.015 nan 8.280 nan 0.000 0.546 139 T N -3.095 111.544 114.554 0.141 0.000 3.054 139 T HA -0.032 4.318 4.350 0.000 0.000 0.259 139 T C 1.552 176.386 174.700 0.224 0.000 1.092 139 T CA 0.349 62.529 62.100 0.133 0.000 1.121 139 T CB -0.576 68.355 68.868 0.105 0.000 0.912 139 T HN 0.026 nan 8.240 nan 0.000 0.489 140 F N 3.350 123.319 119.950 0.030 0.000 2.269 140 F HA 0.015 4.542 4.527 0.000 0.000 0.301 140 F C 2.905 178.702 175.800 -0.004 0.000 1.082 140 F CA 0.383 58.388 58.000 0.009 0.000 1.360 140 F CB -1.158 37.842 39.000 -0.001 0.000 1.041 140 F HN 0.416 nan 8.300 nan 0.000 0.512 141 S N -0.220 115.596 115.700 0.193 0.000 2.402 141 S HA -0.114 4.356 4.470 0.000 0.000 0.229 141 S C 2.095 176.735 174.600 0.067 0.000 1.021 141 S CA 0.731 58.990 58.200 0.098 0.000 0.974 141 S CB -0.842 62.395 63.200 0.061 0.000 0.800 141 S HN 0.388 nan 8.310 nan 0.000 0.484 142 L N 0.534 121.811 121.223 0.091 0.000 2.044 142 L HA 0.055 4.395 4.340 0.000 0.000 0.205 142 L C 2.646 179.545 176.870 0.048 0.000 1.075 142 L CA 1.035 55.933 54.840 0.096 0.000 0.747 142 L CB -0.594 41.555 42.059 0.149 0.000 0.903 142 L HN 0.297 nan 8.230 nan 0.000 0.435 143 L N -0.425 120.764 121.223 -0.056 0.000 2.017 143 L HA -0.243 4.097 4.340 0.000 0.000 0.208 143 L C 2.198 178.883 176.870 -0.309 0.000 1.073 143 L CA 1.160 55.769 54.840 -0.384 0.000 0.745 143 L CB -0.667 40.802 42.059 -0.984 0.000 0.894 143 L HN 0.241 nan 8.230 nan 0.000 0.432 144 D N -1.303 119.030 120.400 -0.112 0.000 2.182 144 D HA -0.223 4.417 4.640 0.000 0.000 0.201 144 D C 1.987 178.342 176.300 0.093 0.000 0.986 144 D CA 1.254 55.295 54.000 0.068 0.000 0.847 144 D CB -0.033 40.817 40.800 0.083 0.000 0.942 144 D HN 0.378 nan 8.370 nan 0.000 0.467 145 H N -0.599 118.419 119.070 -0.087 0.000 2.306 145 H HA 0.053 4.609 4.556 0.000 0.000 0.307 145 H C 1.443 176.675 175.328 -0.160 0.000 1.061 145 H CA 1.732 57.674 56.048 -0.176 0.000 1.359 145 H CB -0.201 29.349 29.762 -0.353 0.000 1.407 145 H HN 0.247 nan 8.280 nan 0.000 0.517 146 H N -1.898 117.123 119.070 -0.082 0.000 2.548 146 H HA 0.044 4.600 4.556 0.000 0.000 0.265 146 H C -0.239 175.046 175.328 -0.071 0.000 0.969 146 H CA -0.022 55.935 56.048 -0.152 0.000 1.155 146 H CB 0.133 29.849 29.762 -0.077 0.000 1.394 146 H HN 0.265 nan 8.280 nan 0.000 0.570 147 Y N 2.549 122.838 120.300 -0.019 0.000 2.442 147 Y HA 0.143 4.693 4.550 0.000 0.000 0.330 147 Y C -0.252 175.668 175.900 0.034 0.000 1.129 147 Y CA -0.488 57.613 58.100 0.002 0.000 1.365 147 Y CB 0.289 38.751 38.460 0.003 0.000 1.233 147 Y HN -0.012 nan 8.280 nan 0.000 0.529 148 R N 6.714 126.686 120.500 -0.880 0.000 2.621 148 R HA 0.246 4.586 4.340 0.000 0.000 0.284 148 R C -2.286 173.515 176.300 -0.832 0.000 0.998 148 R CA -2.241 53.489 56.100 -0.618 0.000 0.895 148 R CB 1.379 31.508 30.300 -0.285 0.000 1.195 148 R HN 0.427 nan 8.270 nan 0.000 0.450 149 P HA -0.127 nan 4.420 nan 0.000 0.221 149 P C 0.245 177.477 177.300 -0.113 0.000 1.145 149 P CA 1.176 64.176 63.100 -0.167 0.000 0.795 149 P CB 0.269 31.964 31.700 -0.009 0.000 0.775 150 D N -2.431 117.891 120.400 -0.130 0.000 2.427 150 D HA 0.055 4.695 4.640 0.000 0.000 0.224 150 D C 0.408 176.663 176.300 -0.075 0.000 1.157 150 D CA -0.153 53.803 54.000 -0.073 0.000 0.828 150 D CB -0.939 39.830 40.800 -0.051 0.000 0.974 150 D HN 0.108 nan 8.370 nan 0.000 0.498 151 M N 0.794 120.327 119.600 -0.111 0.000 2.245 151 M HA 0.148 4.628 4.480 0.000 0.000 0.330 151 M C 0.965 177.251 176.300 -0.023 0.000 1.098 151 M CA 0.125 55.377 55.300 -0.079 0.000 1.172 151 M CB 0.835 33.377 32.600 -0.096 0.000 1.467 151 M HN 0.084 nan 8.290 nan 0.000 0.454 152 T N -1.927 112.619 114.554 -0.012 0.000 2.862 152 T HA 0.234 4.584 4.350 0.000 0.000 0.276 152 T C 0.984 175.698 174.700 0.024 0.000 0.974 152 T CA -0.742 61.362 62.100 0.007 0.000 0.966 152 T CB 0.996 69.865 68.868 0.001 0.000 1.072 152 T HN 0.659 nan 8.240 nan 0.000 0.538 153 T N 0.380 114.954 114.554 0.032 0.000 2.746 153 T HA -0.086 4.264 4.350 0.000 0.000 0.267 153 T C 1.799 176.528 174.700 0.049 0.000 1.039 153 T CA 1.741 63.869 62.100 0.047 0.000 1.142 153 T CB -0.481 68.412 68.868 0.042 0.000 0.866 153 T HN 0.771 nan 8.240 nan 0.000 0.444 154 E N 0.976 121.195 120.200 0.032 0.000 2.204 154 E HA -0.095 4.255 4.350 0.000 0.000 0.195 154 E C 2.140 178.753 176.600 0.022 0.000 0.990 154 E CA 0.986 57.402 56.400 0.027 0.000 0.821 154 E CB -0.065 29.642 29.700 0.010 0.000 0.750 154 E HN 0.563 nan 8.360 nan 0.000 0.477 155 E N -1.266 118.942 120.200 0.014 0.000 2.152 155 E HA -0.052 4.298 4.350 0.000 0.000 0.192 155 E C 1.976 178.593 176.600 0.028 0.000 0.983 155 E CA 0.728 57.128 56.400 0.000 0.000 0.818 155 E CB -0.071 29.615 29.700 -0.023 0.000 0.758 155 E HN 0.364 nan 8.360 nan 0.000 0.467 156 G N 1.325 110.160 108.800 0.059 0.000 2.394 156 G HA2 -0.196 3.764 3.960 0.000 0.000 0.215 156 G HA3 -0.196 3.764 3.960 0.000 0.000 0.215 156 G C 1.588 176.564 174.900 0.127 0.000 1.165 156 G CA 0.185 45.346 45.100 0.102 0.000 0.784 156 G HN 0.070 nan 8.290 nan 0.000 0.535 157 L N 0.600 121.903 121.223 0.134 0.000 2.079 157 L HA -0.087 4.253 4.340 0.000 0.000 0.210 157 L C 2.347 179.329 176.870 0.186 0.000 1.081 157 L CA 1.165 56.137 54.840 0.220 0.000 0.752 157 L CB -0.316 41.859 42.059 0.193 0.000 0.896 157 L HN 0.133 nan 8.230 nan 0.000 0.433 158 D N -0.289 120.155 120.400 0.074 0.000 2.183 158 D HA -0.123 4.517 4.640 0.000 0.000 0.203 158 D C 2.063 178.385 176.300 0.037 0.000 0.969 158 D CA 0.801 54.808 54.000 0.011 0.000 0.842 158 D CB 0.112 40.892 40.800 -0.032 0.000 0.957 158 D HN 0.150 nan 8.370 nan 0.000 0.484 159 L N 0.774 122.036 121.223 0.065 0.000 2.072 159 L HA -0.015 4.325 4.340 0.000 0.000 0.205 159 L C 2.113 179.066 176.870 0.140 0.000 1.079 159 L CA 1.237 56.126 54.840 0.081 0.000 0.752 159 L CB -0.699 41.412 42.059 0.087 0.000 0.906 159 L HN -0.022 nan 8.230 nan 0.000 0.436 160 L N -0.417 120.922 121.223 0.194 0.000 2.083 160 L HA -0.244 4.096 4.340 0.000 0.000 0.209 160 L C 2.638 179.740 176.870 0.387 0.000 1.083 160 L CA 1.543 56.531 54.840 0.246 0.000 0.752 160 L CB -0.550 41.644 42.059 0.224 0.000 0.899 160 L HN 0.362 nan 8.230 nan 0.000 0.433 161 K N 0.318 120.976 120.400 0.430 0.000 2.057 161 K HA -0.242 4.078 4.320 0.000 0.000 0.207 161 K C 2.163 178.853 176.600 0.150 0.000 1.049 161 K CA 1.394 57.828 56.287 0.245 0.000 0.931 161 K CB -0.089 32.306 32.500 -0.175 0.000 0.714 161 K HN 0.087 nan 8.250 nan 0.000 0.440 162 L N 1.280 122.569 121.223 0.109 0.000 2.083 162 L HA -0.187 4.153 4.340 0.000 0.000 0.209 162 L C 2.146 179.094 176.870 0.130 0.000 1.083 162 L CA 1.621 56.519 54.840 0.096 0.000 0.752 162 L CB -0.711 41.399 42.059 0.086 0.000 0.899 162 L HN 0.294 nan 8.230 nan 0.000 0.433 163 C N -1.739 117.652 119.300 0.151 0.000 2.436 163 C HA -0.147 4.313 4.460 0.000 0.000 0.277 163 C C 2.734 177.812 174.990 0.146 0.000 1.241 163 C CA 1.021 60.124 59.018 0.142 0.000 1.721 163 C CB -0.864 26.955 27.740 0.131 0.000 2.043 163 C HN 0.471 nan 8.230 nan 0.000 0.472 164 V N 0.505 120.538 119.914 0.198 0.000 2.490 164 V HA -0.274 3.846 4.120 0.000 0.000 0.250 164 V C 2.419 178.643 176.094 0.217 0.000 1.061 164 V CA 1.879 64.330 62.300 0.252 0.000 1.064 164 V CB -0.799 31.254 31.823 0.383 0.000 0.670 164 V HN 0.643 nan 8.190 nan 0.000 0.461 165 Q N -0.429 119.464 119.800 0.155 0.000 2.079 165 Q HA -0.251 4.089 4.340 0.000 0.000 0.200 165 Q C 2.334 178.383 176.000 0.081 0.000 0.974 165 Q CA 1.746 57.608 55.803 0.098 0.000 0.840 165 Q CB -0.167 28.610 28.738 0.066 0.000 0.898 165 Q HN 0.636 nan 8.270 nan 0.000 0.430 166 E N 1.132 121.385 120.200 0.089 0.000 2.077 166 E HA -0.155 4.195 4.350 0.000 0.000 0.193 166 E C 1.762 178.374 176.600 0.020 0.000 0.989 166 E CA 1.018 57.462 56.400 0.073 0.000 0.800 166 E CB -0.230 29.534 29.700 0.107 0.000 0.746 166 E HN 0.286 nan 8.360 nan 0.000 0.452 167 L N 0.322 121.555 121.223 0.017 0.000 2.046 167 L HA -0.158 4.182 4.340 0.000 0.000 0.208 167 L C 2.432 179.322 176.870 0.034 0.000 1.077 167 L CA 1.705 56.488 54.840 -0.096 0.000 0.747 167 L CB -0.381 41.657 42.059 -0.036 0.000 0.896 167 L HN 0.204 nan 8.230 nan 0.000 0.432 168 E N -0.340 119.941 120.200 0.134 0.000 2.204 168 E HA -0.237 4.113 4.350 0.000 0.000 0.194 168 E C 2.021 178.616 176.600 -0.008 0.000 0.989 168 E CA 0.829 57.257 56.400 0.047 0.000 0.824 168 E CB 0.117 29.812 29.700 -0.007 0.000 0.756 168 E HN 0.350 nan 8.360 nan 0.000 0.477 169 K N 0.575 120.973 120.400 -0.002 0.000 2.005 169 K HA -0.028 4.292 4.320 0.000 0.000 0.206 169 K C 1.996 178.585 176.600 -0.017 0.000 1.044 169 K CA 0.692 56.976 56.287 -0.005 0.000 0.942 169 K CB 0.308 32.817 32.500 0.015 0.000 0.727 169 K HN -0.115 nan 8.250 nan 0.000 0.439 170 R N 0.063 120.543 120.500 -0.034 0.000 2.210 170 R HA 0.148 4.488 4.340 0.000 0.000 0.203 170 R C 0.796 177.036 176.300 -0.100 0.000 1.010 170 R CA 0.187 56.276 56.100 -0.018 0.000 1.008 170 R CB -0.151 30.209 30.300 0.101 0.000 0.923 170 R HN 0.332 nan 8.270 nan 0.000 0.469 171 M N 2.183 121.595 119.600 -0.313 0.000 2.162 171 M HA 0.129 4.609 4.480 0.000 0.000 0.356 171 M C -1.434 174.823 176.300 -0.072 0.000 1.303 171 M CA -1.738 53.366 55.300 -0.326 0.000 1.116 171 M CB 1.310 33.601 32.600 -0.515 0.000 1.632 171 M HN -0.206 nan 8.290 nan 0.000 0.469 172 P HA -0.067 nan 4.420 nan 0.000 0.216 172 P C -0.193 177.119 177.300 0.019 0.000 1.150 172 P CA 1.299 64.401 63.100 0.004 0.000 0.837 172 P CB 0.199 31.902 31.700 0.004 0.000 0.786 173 M N -0.491 119.140 119.600 0.053 0.000 2.314 173 M HA 0.139 4.619 4.480 0.000 0.000 0.342 173 M C -0.009 176.347 176.300 0.093 0.000 1.171 173 M CA -0.561 54.783 55.300 0.074 0.000 1.098 173 M CB 0.746 33.406 32.600 0.098 0.000 1.559 173 M HN -0.280 nan 8.290 nan 0.000 0.459 174 D N 2.651 123.068 120.400 0.029 0.000 2.441 174 D HA 0.131 4.771 4.640 0.000 0.000 0.221 174 D C 0.075 176.359 176.300 -0.028 0.000 1.156 174 D CA -0.291 53.664 54.000 -0.075 0.000 0.896 174 D CB 0.176 40.924 40.800 -0.087 0.000 1.028 174 D HN 0.411 nan 8.370 nan 0.000 0.509 175 F N 1.595 121.537 119.950 -0.013 0.000 2.804 175 F HA 0.272 4.799 4.527 0.000 0.000 0.303 175 F C 1.055 176.853 175.800 -0.003 0.000 1.154 175 F CA -0.710 57.287 58.000 -0.006 0.000 1.401 175 F CB -0.142 38.853 39.000 -0.008 0.000 1.106 175 F HN 0.022 nan 8.300 nan 0.000 0.568 176 K N 0.945 121.188 120.400 -0.261 0.000 3.069 176 K HA -0.162 4.158 4.320 0.000 0.000 0.267 176 K C 0.748 177.278 176.600 -0.117 0.000 1.082 176 K CA 0.821 57.006 56.287 -0.169 0.000 0.782 176 K CB -2.091 30.384 32.500 -0.041 0.000 1.230 176 K HN 1.148 nan 8.250 nan 0.000 0.488 177 G N -1.864 106.798 108.800 -0.230 0.000 2.757 177 G HA2 -0.102 3.858 3.960 0.000 0.000 0.638 177 G HA3 -0.102 3.858 3.960 0.000 0.000 0.638 177 G C -0.359 174.679 174.900 0.231 0.000 1.344 177 G CA -0.218 44.899 45.100 0.028 0.000 0.855 177 G HN 1.039 nan 8.290 nan 0.000 0.537 178 V N -2.269 117.745 119.914 0.167 0.000 2.914 178 V HA 0.867 4.987 4.120 0.000 0.000 0.314 178 V C 0.360 176.427 176.094 -0.045 0.000 1.084 178 V CA -1.350 60.982 62.300 0.053 0.000 0.963 178 V CB 2.018 33.816 31.823 -0.041 0.000 1.025 178 V HN 1.031 nan 8.190 nan 0.000 0.432 179 I N 2.837 123.367 120.570 -0.067 0.000 2.359 179 I HA 0.571 4.741 4.170 0.000 0.000 0.294 179 I C -0.588 175.446 176.117 -0.138 0.000 0.987 179 I CA -0.751 60.506 61.300 -0.071 0.000 1.225 179 I CB 1.948 39.923 38.000 -0.042 0.000 1.366 179 I HN 0.500 nan 8.210 nan 0.000 0.466 180 V N 6.916 126.739 119.914 -0.153 0.000 2.555 180 V HA 0.489 4.609 4.120 0.000 0.000 0.302 180 V C -0.227 175.825 176.094 -0.070 0.000 1.038 180 V CA -0.793 61.402 62.300 -0.174 0.000 0.887 180 V CB 1.909 33.556 31.823 -0.292 0.000 0.991 180 V HN 0.635 nan 8.190 nan 0.000 0.434 181 K N 4.396 124.767 120.400 -0.049 0.000 2.422 181 K HA 0.695 5.015 4.320 0.000 0.000 0.251 181 K C -1.506 175.098 176.600 0.006 0.000 0.933 181 K CA -0.690 55.589 56.287 -0.014 0.000 0.798 181 K CB 2.931 35.423 32.500 -0.012 0.000 1.238 181 K HN 0.491 nan 8.250 nan 0.000 0.428 182 I N 2.250 122.831 120.570 0.019 0.000 2.404 182 I HA 0.316 4.486 4.170 0.000 0.000 0.293 182 I C -0.567 175.573 176.117 0.037 0.000 0.992 182 I CA -1.262 60.059 61.300 0.034 0.000 1.149 182 I CB 1.939 39.960 38.000 0.035 0.000 1.315 182 I HN 0.146 nan 8.210 nan 0.000 0.446 183 V N 5.122 125.074 119.914 0.063 0.000 2.384 183 V HA 0.465 4.585 4.120 0.000 0.000 0.287 183 V C -0.624 175.534 176.094 0.107 0.000 1.020 183 V CA -0.384 61.969 62.300 0.088 0.000 0.850 183 V CB 1.275 33.173 31.823 0.125 0.000 0.987 183 V HN 0.896 nan 8.190 nan 0.000 0.436 184 D N 3.142 123.554 120.400 0.021 0.000 2.812 184 D HA 0.261 4.901 4.640 0.000 0.000 0.318 184 D C 0.940 176.905 176.300 -0.558 0.000 1.234 184 D CA -0.585 53.281 54.000 -0.223 0.000 0.989 184 D CB 0.882 41.575 40.800 -0.178 0.000 1.442 184 D HN 0.345 nan 8.370 nan 0.000 0.537 185 K N -0.644 119.081 120.400 -1.125 0.000 2.160 185 K HA -0.171 4.149 4.320 0.000 0.000 0.206 185 K C -0.049 176.445 176.600 -0.176 0.000 1.047 185 K CA 1.657 57.452 56.287 -0.821 0.000 0.930 185 K CB -0.405 31.743 32.500 -0.587 0.000 0.720 185 K HN 0.292 nan 8.250 nan 0.000 0.450 186 D N 0.761 121.088 120.400 -0.122 0.000 2.328 186 D HA 0.156 4.796 4.640 0.000 0.000 0.221 186 D C 0.991 177.279 176.300 -0.021 0.000 1.072 186 D CA 0.851 54.839 54.000 -0.020 0.000 0.850 186 D CB 0.946 41.719 40.800 -0.045 0.000 0.922 186 D HN 0.543 nan 8.370 nan 0.000 0.516 187 G N 0.812 109.605 108.800 -0.012 0.000 2.358 187 G HA2 -0.119 3.841 3.960 0.000 0.000 0.198 187 G HA3 -0.119 3.841 3.960 0.000 0.000 0.198 187 G C -1.144 173.725 174.900 -0.052 0.000 1.220 187 G CA -0.834 44.191 45.100 -0.124 0.000 1.187 187 G HN 0.142 nan 8.290 nan 0.000 0.544 188 I N 1.708 122.242 120.570 -0.061 0.000 2.436 188 I HA 0.616 4.786 4.170 0.000 0.000 0.289 188 I C 0.311 176.417 176.117 -0.020 0.000 1.010 188 I CA -0.750 60.536 61.300 -0.023 0.000 1.098 188 I CB 2.053 40.042 38.000 -0.019 0.000 1.266 188 I HN 0.792 nan 8.210 nan 0.000 0.434 189 R N 4.908 125.404 120.500 -0.006 0.000 2.686 189 R HA 0.556 4.896 4.340 0.000 0.000 0.283 189 R C -1.174 175.129 176.300 0.005 0.000 0.978 189 R CA -0.931 55.167 56.100 -0.003 0.000 0.897 189 R CB 1.866 32.164 30.300 -0.002 0.000 1.192 189 R HN 0.532 nan 8.270 nan 0.000 0.457 190 Q N 2.396 122.199 119.800 0.006 0.000 2.296 190 Q HA 0.237 4.577 4.340 0.000 0.000 0.257 190 Q C -0.914 175.099 176.000 0.022 0.000 0.942 190 Q CA -0.751 55.057 55.803 0.008 0.000 0.939 190 Q CB 1.694 30.436 28.738 0.006 0.000 1.198 190 Q HN 0.566 nan 8.270 nan 0.000 0.429 191 V N 6.086 126.019 119.914 0.032 0.000 2.381 191 V HA -0.044 4.076 4.120 0.000 0.000 0.257 191 V C 0.929 177.068 176.094 0.074 0.000 1.057 191 V CA 0.209 62.546 62.300 0.062 0.000 1.013 191 V CB 0.481 32.362 31.823 0.098 0.000 1.069 191 V HN 0.899 nan 8.190 nan 0.000 0.484 192 D N 3.566 124.002 120.400 0.060 0.000 2.363 192 D HA -0.094 4.546 4.640 0.000 0.000 0.220 192 D C 0.369 176.717 176.300 0.081 0.000 0.994 192 D CA 0.078 54.114 54.000 0.060 0.000 0.890 192 D CB 0.102 40.925 40.800 0.038 0.000 0.906 192 D HN 0.751 nan 8.370 nan 0.000 0.530 193 D N -1.240 119.220 120.400 0.100 0.000 2.479 193 D HA 0.276 4.916 4.640 0.000 0.000 0.247 193 D C -0.418 175.977 176.300 0.159 0.000 1.119 193 D CA -0.941 53.115 54.000 0.094 0.000 0.922 193 D CB 0.203 41.029 40.800 0.044 0.000 1.014 193 D HN 0.029 nan 8.370 nan 0.000 0.510 194 F N 0.545 120.502 119.950 0.011 0.000 2.897 194 F HA 0.094 4.621 4.527 0.000 0.000 0.364 194 F C 1.588 177.397 175.800 0.014 0.000 0.940 194 F CA -0.087 57.923 58.000 0.017 0.000 1.106 194 F CB 0.557 39.572 39.000 0.026 0.000 1.034 194 F HN 0.040 nan 8.300 nan 0.000 0.583 195 Q N 1.442 121.332 119.800 0.150 0.000 2.248 195 Q HA 0.107 4.447 4.340 0.000 0.000 0.208 195 Q C 0.151 176.143 176.000 -0.013 0.000 0.984 195 Q CA 1.340 57.191 55.803 0.081 0.000 0.875 195 Q CB -0.115 28.654 28.738 0.052 0.000 0.910 195 Q HN 0.285 nan 8.270 nan 0.000 0.433 196 A N -0.401 122.380 122.820 -0.066 0.000 2.511 196 A HA 0.483 4.803 4.320 0.000 0.000 0.292 196 A C -1.253 176.252 177.584 -0.132 0.000 1.045 196 A CA -0.763 51.211 52.037 -0.105 0.000 0.870 196 A CB 1.039 20.004 19.000 -0.058 0.000 1.361 196 A HN 0.058 nan 8.150 nan 0.000 0.396 197 Q N 0.000 119.681 119.800 -0.198 0.000 2.315 197 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 197 Q CA 0.000 55.699 55.803 -0.173 0.000 1.022 197 Q CB 0.000 28.578 28.738 -0.267 0.000 1.108 197 Q HN 0.000 nan 8.270 nan 0.000 0.481