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_K 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 0.000 176.334 176.300 0.056 0.000 1.140 -1 M CA 0.000 55.334 55.300 0.057 0.000 0.988 -1 M CB 0.000 32.620 32.600 0.032 0.000 1.302 2 I N 1.204 121.713 120.570 -0.103 0.000 2.354 2 I HA 0.373 4.543 4.170 0.000 0.000 0.292 2 I C -0.567 175.493 176.117 -0.095 0.000 0.989 2 I CA -0.596 60.602 61.300 -0.170 0.000 1.188 2 I CB 1.210 38.941 38.000 -0.448 0.000 1.342 2 I HN 0.128 nan 8.210 nan 0.000 0.457 3 I N 7.975 128.520 120.570 -0.041 0.000 2.500 3 I HA 0.466 4.636 4.170 0.000 0.000 0.286 3 I C -0.500 175.620 176.117 0.005 0.000 1.063 3 I CA -0.321 60.977 61.300 -0.004 0.000 1.062 3 I CB 1.594 39.640 38.000 0.077 0.000 1.223 3 I HN 0.416 nan 8.210 nan 0.000 0.435 4 L N 4.778 125.997 121.223 -0.006 0.000 2.371 4 L HA 0.972 5.312 4.340 0.000 0.000 0.262 4 L C 0.147 177.037 176.870 0.033 0.000 1.006 4 L CA -0.630 54.224 54.840 0.024 0.000 0.818 4 L CB 2.758 44.825 42.059 0.014 0.000 1.354 4 L HN 0.669 nan 8.230 nan 0.000 0.415 5 G N 1.290 110.131 108.800 0.068 0.000 2.706 5 G HA2 0.696 4.656 3.960 0.000 0.000 0.297 5 G HA3 0.696 4.656 3.960 0.000 0.000 0.297 5 G C -2.262 172.696 174.900 0.097 0.000 1.403 5 G CA -0.362 44.775 45.100 0.061 0.000 0.954 5 G HN 0.403 nan 8.290 nan 0.000 0.500 6 I N 0.420 121.049 120.570 0.097 0.000 2.571 6 I HA 0.614 4.784 4.170 0.000 0.000 0.289 6 I C -0.338 175.859 176.117 0.134 0.000 1.115 6 I CA -1.171 60.217 61.300 0.148 0.000 1.045 6 I CB 1.985 40.092 38.000 0.178 0.000 1.238 6 I HN 0.562 nan 8.210 nan 0.000 0.424 7 R N 7.844 128.421 120.500 0.128 0.000 2.207 7 R HA 0.721 5.061 4.340 0.000 0.000 0.334 7 R C -0.772 175.670 176.300 0.236 0.000 1.013 7 R CA -0.530 55.641 56.100 0.119 0.000 0.858 7 R CB 0.941 31.255 30.300 0.024 0.000 1.094 7 R HN 0.620 nan 8.270 nan 0.000 0.457 8 V N 1.947 121.972 119.914 0.184 0.000 3.859 8 V HA 0.239 4.359 4.120 0.000 0.000 0.277 8 V C 1.371 177.530 176.094 0.109 0.000 1.173 8 V CA -0.147 62.248 62.300 0.158 0.000 0.872 8 V CB 0.589 32.477 31.823 0.108 0.000 1.240 8 V HN 0.897 nan 8.190 nan 0.000 0.437 9 Q N -0.447 119.393 119.800 0.066 0.000 2.083 9 Q HA -0.105 4.235 4.340 0.000 0.000 0.198 9 Q C 1.135 177.189 176.000 0.089 0.000 0.969 9 Q CA 2.190 58.027 55.803 0.057 0.000 0.838 9 Q CB 0.058 28.814 28.738 0.030 0.000 0.900 9 Q HN 0.883 nan 8.270 nan 0.000 0.436 10 D N -0.237 120.232 120.400 0.114 0.000 2.535 10 D HA 0.160 4.800 4.640 0.000 0.000 0.229 10 D C -0.630 175.814 176.300 0.240 0.000 1.238 10 D CA 0.398 54.511 54.000 0.188 0.000 0.824 10 D CB 1.085 41.965 40.800 0.132 0.000 1.045 10 D HN 0.218 nan 8.370 nan 0.000 0.500 11 S N -1.405 114.410 115.700 0.192 0.000 2.615 11 S HA 0.484 4.954 4.470 0.000 0.000 0.268 11 S C -1.189 173.499 174.600 0.146 0.000 1.146 11 S CA -0.791 57.525 58.200 0.192 0.000 0.818 11 S CB 2.140 65.411 63.200 0.118 0.000 1.111 11 S HN -0.177 nan 8.310 nan 0.000 0.465 12 V N 1.438 121.431 119.914 0.132 0.000 2.487 12 V HA 0.566 4.686 4.120 0.000 0.000 0.298 12 V C -0.767 175.374 176.094 0.078 0.000 1.028 12 V CA -0.573 61.785 62.300 0.097 0.000 0.860 12 V CB 1.258 33.133 31.823 0.086 0.000 0.991 12 V HN 0.827 nan 8.190 nan 0.000 0.427 13 I N 5.642 126.253 120.570 0.068 0.000 2.404 13 I HA 0.506 4.676 4.170 0.000 0.000 0.293 13 I C -0.674 175.456 176.117 0.022 0.000 0.992 13 I CA -0.460 60.864 61.300 0.040 0.000 1.149 13 I CB 1.618 39.643 38.000 0.041 0.000 1.315 13 I HN 0.296 nan 8.210 nan 0.000 0.446 14 L N 5.769 126.991 121.223 -0.003 0.000 2.333 14 L HA 0.771 5.111 4.340 0.000 0.000 0.280 14 L C -0.218 176.612 176.870 -0.066 0.000 1.004 14 L CA -0.660 54.171 54.840 -0.015 0.000 0.820 14 L CB 1.900 43.959 42.059 -0.001 0.000 1.247 14 L HN 0.681 nan 8.230 nan 0.000 0.416 15 A N 2.365 125.135 122.820 -0.083 0.000 2.330 15 A HA 0.829 5.149 4.320 0.000 0.000 0.313 15 A C -0.636 176.890 177.584 -0.097 0.000 1.124 15 A CA -0.401 51.552 52.037 -0.141 0.000 0.774 15 A CB 1.361 20.245 19.000 -0.194 0.000 1.198 15 A HN 0.600 nan 8.150 nan 0.000 0.465 16 S N 1.108 116.753 115.700 -0.092 0.000 2.571 16 S HA 0.572 5.042 4.470 0.000 0.000 0.284 16 S C 0.134 174.716 174.600 -0.029 0.000 1.128 16 S CA -0.500 57.653 58.200 -0.078 0.000 0.970 16 S CB 1.649 64.777 63.200 -0.120 0.000 1.039 16 S HN 1.248 nan 8.310 nan 0.000 0.485 17 S N 2.301 118.004 115.700 0.004 0.000 2.566 17 S HA 0.194 4.664 4.470 0.000 0.000 0.280 17 S C 0.573 175.225 174.600 0.087 0.000 1.343 17 S CA -0.320 57.958 58.200 0.129 0.000 1.036 17 S CB 0.444 63.747 63.200 0.172 0.000 0.866 17 S HN 0.730 nan 8.310 nan 0.000 0.526 18 K N 0.617 121.087 120.400 0.116 0.000 2.379 18 K HA 0.231 4.551 4.320 0.000 0.000 0.194 18 K C 0.811 177.446 176.600 0.057 0.000 1.031 18 K CA 0.386 56.709 56.287 0.061 0.000 1.037 18 K CB 0.155 32.682 32.500 0.045 0.000 0.824 18 K HN 0.745 nan 8.250 nan 0.000 0.516 19 A N 1.307 124.176 122.820 0.083 0.000 2.322 19 A HA 0.446 4.766 4.320 0.000 0.000 0.269 19 A C -0.325 177.295 177.584 0.061 0.000 1.094 19 A CA -0.324 51.753 52.037 0.066 0.000 0.807 19 A CB 0.867 19.914 19.000 0.077 0.000 1.047 19 A HN -0.027 nan 8.150 nan 0.000 0.487 20 V N 1.923 121.867 119.914 0.050 0.000 2.447 20 V HA 0.407 4.527 4.120 0.000 0.000 0.292 20 V C -0.328 175.792 176.094 0.043 0.000 1.021 20 V CA -0.342 61.988 62.300 0.049 0.000 0.850 20 V CB 1.652 33.503 31.823 0.048 0.000 1.005 20 V HN 0.950 nan 8.190 nan 0.000 0.426 21 T N 5.582 120.163 114.554 0.044 0.000 2.779 21 T HA 0.579 4.929 4.350 0.000 0.000 0.280 21 T C -0.282 174.438 174.700 0.032 0.000 0.987 21 T CA -0.728 61.394 62.100 0.037 0.000 0.966 21 T CB 1.198 70.090 68.868 0.040 0.000 0.933 21 T HN 0.340 nan 8.240 nan 0.000 0.442 22 R N 2.477 122.993 120.500 0.027 0.000 2.352 22 R HA 0.605 4.945 4.340 0.000 0.000 0.304 22 R C 0.977 177.288 176.300 0.019 0.000 1.104 22 R CA -0.173 55.941 56.100 0.023 0.000 0.991 22 R CB 0.539 30.853 30.300 0.023 0.000 1.140 22 R HN 1.043 nan 8.270 nan 0.000 0.540 23 G N 2.956 111.767 108.800 0.018 0.000 2.609 23 G HA2 -0.368 3.592 3.960 0.000 0.000 0.288 23 G HA3 -0.368 3.592 3.960 0.000 0.000 0.288 23 G C 0.797 175.706 174.900 0.014 0.000 1.211 23 G CA 0.250 45.358 45.100 0.015 0.000 0.963 23 G HN 0.541 nan 8.290 nan 0.000 0.541 24 I N 1.569 122.146 120.570 0.012 0.000 3.226 24 I HA 0.328 4.498 4.170 0.000 0.000 0.277 24 I C 0.385 176.508 176.117 0.010 0.000 1.243 24 I CA 1.247 62.553 61.300 0.010 0.000 1.459 24 I CB -0.140 37.865 38.000 0.007 0.000 1.093 24 I HN 0.316 nan 8.210 nan 0.000 0.453 25 S N 0.051 115.758 115.700 0.012 0.000 2.542 25 S HA 0.424 4.894 4.470 0.000 0.000 0.293 25 S C -0.485 174.125 174.600 0.015 0.000 1.089 25 S CA -0.555 57.652 58.200 0.012 0.000 0.961 25 S CB 2.451 65.657 63.200 0.010 0.000 1.062 25 S HN -0.108 nan 8.310 nan 0.000 0.483 26 V N 3.990 123.912 119.914 0.014 0.000 2.405 26 V HA 0.141 4.261 4.120 0.000 0.000 0.264 26 V C 1.109 177.213 176.094 0.017 0.000 1.048 26 V CA 0.012 62.323 62.300 0.018 0.000 0.966 26 V CB 0.172 32.003 31.823 0.014 0.000 1.015 26 V HN 0.850 nan 8.190 nan 0.000 0.477 27 L N 3.454 124.690 121.223 0.021 0.000 2.179 27 L HA 0.165 4.505 4.340 0.000 0.000 0.208 27 L C 1.129 178.011 176.870 0.021 0.000 1.096 27 L CA 1.175 56.028 54.840 0.021 0.000 0.779 27 L CB -0.007 42.067 42.059 0.024 0.000 0.922 27 L HN 0.552 nan 8.230 nan 0.000 0.443 28 K N -0.263 120.151 120.400 0.024 0.000 2.527 28 K HA 0.125 4.445 4.320 0.000 0.000 0.260 28 K C -1.136 175.477 176.600 0.023 0.000 0.937 28 K CA -0.390 55.910 56.287 0.023 0.000 0.826 28 K CB 1.847 34.364 32.500 0.028 0.000 1.359 28 K HN -0.119 nan 8.250 nan 0.000 0.434 29 D N 0.268 120.678 120.400 0.017 0.000 2.535 29 D HA 0.027 4.667 4.640 0.000 0.000 0.229 29 D C -0.095 176.214 176.300 0.016 0.000 1.238 29 D CA -0.135 53.873 54.000 0.014 0.000 0.824 29 D CB 0.408 41.210 40.800 0.003 0.000 1.045 29 D HN 0.315 nan 8.370 nan 0.000 0.500 30 S N -0.914 114.798 115.700 0.020 0.000 2.941 30 S HA 0.179 4.649 4.470 0.000 0.000 0.251 30 S C -0.277 174.336 174.600 0.021 0.000 1.029 30 S CA -0.781 57.431 58.200 0.019 0.000 1.062 30 S CB 0.148 63.358 63.200 0.017 0.000 0.977 30 S HN -0.015 nan 8.310 nan 0.000 0.552 31 D N 2.461 122.875 120.400 0.024 0.000 2.351 31 D HA 0.289 4.929 4.640 0.000 0.000 0.251 31 D C -0.841 175.461 176.300 0.004 0.000 1.137 31 D CA 0.409 54.423 54.000 0.024 0.000 0.879 31 D CB 0.810 41.631 40.800 0.034 0.000 1.181 31 D HN 0.124 nan 8.370 nan 0.000 0.448 32 D N 2.962 123.363 120.400 0.002 0.000 2.443 32 D HA 0.137 4.777 4.640 0.000 0.000 0.221 32 D C -0.616 175.632 176.300 -0.086 0.000 1.097 32 D CA -0.465 53.517 54.000 -0.031 0.000 0.865 32 D CB 0.501 41.300 40.800 -0.002 0.000 1.034 32 D HN 0.257 nan 8.370 nan 0.000 0.511 33 K N 2.310 122.575 120.400 -0.225 0.000 3.006 33 K HA 0.224 4.544 4.320 0.000 0.000 0.262 33 K C -0.171 175.854 176.600 -0.959 0.000 1.289 33 K CA -0.101 55.812 56.287 -0.624 0.000 1.245 33 K CB 0.594 32.786 32.500 -0.512 0.000 1.614 33 K HN 0.156 nan 8.250 nan 0.000 0.322 34 T N 0.063 114.328 114.554 -0.482 0.000 2.885 34 T HA 0.394 4.744 4.350 0.000 0.000 0.322 34 T C -1.680 173.137 174.700 0.195 0.000 1.387 34 T CA -0.888 61.117 62.100 -0.157 0.000 1.041 34 T CB 1.110 69.918 68.868 -0.099 0.000 1.287 34 T HN 0.124 nan 8.240 nan 0.000 0.491 35 R N 2.354 123.026 120.500 0.288 0.000 2.621 35 R HA 0.340 4.680 4.340 0.000 0.000 0.284 35 R C -0.815 175.559 176.300 0.123 0.000 0.998 35 R CA -0.766 55.458 56.100 0.206 0.000 0.895 35 R CB 1.971 32.393 30.300 0.202 0.000 1.195 35 R HN 0.722 nan 8.270 nan 0.000 0.450 36 Q N 3.460 123.304 119.800 0.073 0.000 2.295 36 Q HA 0.198 4.538 4.340 0.000 0.000 0.259 36 Q C 0.295 176.317 176.000 0.036 0.000 0.976 36 Q CA -0.059 55.772 55.803 0.046 0.000 0.923 36 Q CB 0.830 29.580 28.738 0.020 0.000 1.185 36 Q HN 0.630 nan 8.270 nan 0.000 0.410 37 L N 2.173 123.420 121.223 0.039 0.000 2.202 37 L HA 0.122 4.462 4.340 0.000 0.000 0.205 37 L C 0.655 177.527 176.870 0.005 0.000 1.083 37 L CA 0.318 55.168 54.840 0.018 0.000 0.790 37 L CB 0.033 42.108 42.059 0.027 0.000 0.942 37 L HN 0.655 nan 8.230 nan 0.000 0.452 38 S N -2.973 112.737 115.700 0.017 0.000 2.596 38 S HA 0.380 4.850 4.470 0.000 0.000 0.270 38 S C -2.408 172.198 174.600 0.009 0.000 1.155 38 S CA -1.094 57.116 58.200 0.017 0.000 0.827 38 S CB 1.472 64.687 63.200 0.025 0.000 1.130 38 S HN -0.263 nan 8.310 nan 0.000 0.467 39 P HA -0.107 nan 4.420 nan 0.000 0.222 39 P C 0.146 177.265 177.300 -0.302 0.000 1.142 39 P CA 1.585 64.597 63.100 -0.148 0.000 0.788 39 P CB -0.338 31.263 31.700 -0.165 0.000 0.767 40 H N -2.374 116.708 119.070 0.021 0.000 2.662 40 H HA 0.303 4.859 4.556 -0.000 0.000 0.268 40 H C -0.318 175.056 175.328 0.077 0.000 1.152 40 H CA 0.008 56.089 56.048 0.055 0.000 1.072 40 H CB 0.399 30.209 29.762 0.080 0.000 1.660 40 H HN -0.089 nan 8.280 nan 0.000 0.584 41 T N 1.353 115.984 114.554 0.130 0.000 2.928 41 T HA 0.427 4.777 4.350 0.000 0.000 0.296 41 T C -1.250 173.503 174.700 0.088 0.000 1.000 41 T CA -0.588 61.581 62.100 0.115 0.000 0.989 41 T CB 1.995 70.920 68.868 0.095 0.000 1.005 41 T HN 0.023 nan 8.240 nan 0.000 0.442 42 L N 3.293 124.576 121.223 0.100 0.000 2.381 42 L HA 0.849 5.189 4.340 0.000 0.000 0.268 42 L C -1.112 175.831 176.870 0.121 0.000 0.997 42 L CA -0.843 54.053 54.840 0.093 0.000 0.818 42 L CB 1.988 44.089 42.059 0.071 0.000 1.310 42 L HN 0.803 nan 8.230 nan 0.000 0.416 43 M N 3.736 123.425 119.600 0.148 0.000 2.259 43 M HA 0.624 5.104 4.480 0.000 0.000 0.304 43 M C -1.016 175.420 176.300 0.226 0.000 1.019 43 M CA -0.310 55.111 55.300 0.202 0.000 0.922 43 M CB 1.833 34.573 32.600 0.235 0.000 1.600 43 M HN 0.799 nan 8.290 nan 0.000 0.433 44 S N 3.849 119.645 115.700 0.160 0.000 2.651 44 S HA 0.908 5.378 4.470 0.000 0.000 0.291 44 S C -0.817 173.865 174.600 0.137 0.000 1.141 44 S CA -0.622 57.568 58.200 -0.017 0.000 1.027 44 S CB 1.241 64.410 63.200 -0.051 0.000 1.043 44 S HN 0.649 nan 8.310 nan 0.000 0.530 45 F N -1.930 118.073 119.950 0.089 0.000 2.631 45 F HA 0.936 5.463 4.527 0.000 0.000 0.308 45 F C -0.659 175.169 175.800 0.047 0.000 1.097 45 F CA -1.261 56.785 58.000 0.075 0.000 0.952 45 F CB 1.243 40.297 39.000 0.091 0.000 1.307 45 F HN 0.909 nan 8.300 nan 0.000 0.450 46 A N 0.994 123.942 122.820 0.213 0.000 2.520 46 A HA 0.999 5.319 4.320 0.000 0.000 0.298 46 A C -0.351 177.272 177.584 0.064 0.000 1.051 46 A CA -0.157 51.951 52.037 0.118 0.000 0.690 46 A CB 1.362 20.398 19.000 0.061 0.000 1.281 46 A HN 2.252 nan 8.150 nan 0.000 0.402 47 G N 0.185 109.014 108.800 0.049 0.000 2.455 47 G HA2 0.456 4.416 3.960 0.000 0.000 0.223 47 G HA3 0.456 4.416 3.960 0.000 0.000 0.223 47 G C -0.954 173.943 174.900 -0.006 0.000 1.226 47 G CA 0.008 45.098 45.100 -0.016 0.000 0.948 47 G HN 1.114 nan 8.290 nan 0.000 0.478 48 E N 1.038 121.221 120.200 -0.028 0.000 2.360 48 E HA 0.584 4.934 4.350 0.000 0.000 0.269 48 E C 1.482 178.096 176.600 0.023 0.000 1.022 48 E CA 1.071 57.464 56.400 -0.012 0.000 0.887 48 E CB 1.069 30.752 29.700 -0.028 0.000 0.990 48 E HN 1.364 nan 8.360 nan 0.000 0.426 49 A N 4.257 127.094 122.820 0.027 0.000 1.906 49 A HA -0.326 3.994 4.320 0.000 0.000 0.236 49 A C 1.906 179.521 177.584 0.051 0.000 1.793 49 A CA 2.869 54.931 52.037 0.041 0.000 0.813 49 A CB -1.800 17.219 19.000 0.032 0.000 0.841 49 A HN 0.832 nan 8.150 nan 0.000 0.491 50 G N -2.267 106.561 108.800 0.046 0.000 2.539 50 G HA2 0.068 4.028 3.960 0.000 0.000 0.215 50 G HA3 0.068 4.028 3.960 0.000 0.000 0.215 50 G C 0.993 175.925 174.900 0.054 0.000 1.141 50 G CA 1.201 46.331 45.100 0.050 0.000 0.806 50 G HN 0.501 nan 8.290 nan 0.000 0.533 51 D N 0.321 120.763 120.400 0.070 0.000 2.133 51 D HA -0.098 4.542 4.640 0.000 0.000 0.195 51 D C 2.528 178.832 176.300 0.006 0.000 0.997 51 D CA 1.380 55.444 54.000 0.107 0.000 0.840 51 D CB -0.396 40.483 40.800 0.133 0.000 0.947 51 D HN 0.169 nan 8.370 nan 0.000 0.452 52 T N -0.429 114.125 114.554 -0.001 0.000 2.607 52 T HA -0.156 4.194 4.350 0.000 0.000 0.267 52 T C 1.993 176.527 174.700 -0.276 0.000 1.049 52 T CA 1.397 63.474 62.100 -0.039 0.000 1.162 52 T CB -0.356 68.593 68.868 0.135 0.000 0.863 52 T HN -0.065 nan 8.240 nan 0.000 0.424 53 V N 1.443 121.261 119.914 -0.160 0.000 2.379 53 V HA -0.093 4.027 4.120 0.000 0.000 0.245 53 V C 2.786 178.769 176.094 -0.184 0.000 1.044 53 V CA 1.356 63.522 62.300 -0.224 0.000 1.036 53 V CB -0.549 31.269 31.823 -0.008 0.000 0.664 53 V HN 0.439 nan 8.190 nan 0.000 0.453 54 Q N -0.800 118.953 119.800 -0.078 0.000 2.096 54 Q HA -0.233 4.107 4.340 0.000 0.000 0.204 54 Q C 2.160 178.101 176.000 -0.098 0.000 0.982 54 Q CA 2.067 57.851 55.803 -0.031 0.000 0.850 54 Q CB -0.446 28.327 28.738 0.059 0.000 0.901 54 Q HN 0.677 nan 8.270 nan 0.000 0.422 55 F N 0.969 120.688 119.950 -0.386 0.000 2.113 55 F HA -0.110 4.417 4.527 0.000 0.000 0.297 55 F C 2.216 177.835 175.800 -0.302 0.000 1.103 55 F CA 1.342 59.017 58.000 -0.541 0.000 1.248 55 F CB -0.385 38.134 39.000 -0.801 0.000 0.999 55 F HN 0.025 nan 8.300 nan 0.000 0.475 56 A N 0.141 122.701 122.820 -0.433 0.000 1.908 56 A HA -0.211 4.109 4.320 0.000 0.000 0.218 56 A C 2.116 179.516 177.584 -0.305 0.000 1.181 56 A CA 1.960 53.701 52.037 -0.493 0.000 0.627 56 A CB -0.900 17.529 19.000 -0.952 0.000 0.818 56 A HN 0.581 nan 8.150 nan 0.000 0.445 57 E N -1.913 118.158 120.200 -0.217 0.000 2.208 57 E HA -0.162 4.188 4.350 0.000 0.000 0.193 57 E C 1.785 178.341 176.600 -0.073 0.000 0.988 57 E CA 1.182 57.522 56.400 -0.100 0.000 0.828 57 E CB -0.247 29.425 29.700 -0.047 0.000 0.763 57 E HN 0.847 nan 8.360 nan 0.000 0.478 58 Y N 1.381 121.545 120.300 -0.226 0.000 2.200 58 Y HA -0.192 4.358 4.550 0.000 0.000 0.290 58 Y C 1.975 177.765 175.900 -0.183 0.000 1.137 58 Y CA 1.146 59.138 58.100 -0.179 0.000 1.163 58 Y CB 0.008 38.354 38.460 -0.190 0.000 0.988 58 Y HN -0.075 nan 8.280 nan 0.000 0.518 59 I N 1.091 121.451 120.570 -0.350 0.000 2.179 59 I HA -0.319 3.851 4.170 0.000 0.000 0.242 59 I C 2.490 178.506 176.117 -0.169 0.000 1.088 59 I CA 1.831 62.963 61.300 -0.279 0.000 1.357 59 I CB -1.502 36.300 38.000 -0.331 0.000 1.051 59 I HN 0.455 nan 8.210 nan 0.000 0.409 60 Q N 1.102 120.814 119.800 -0.145 0.000 2.030 60 Q HA -0.223 4.117 4.340 0.000 0.000 0.204 60 Q C 2.344 178.282 176.000 -0.103 0.000 0.986 60 Q CA 2.519 58.270 55.803 -0.087 0.000 0.843 60 Q CB -0.089 28.617 28.738 -0.052 0.000 0.904 60 Q HN 0.446 nan 8.270 nan 0.000 0.420 61 A N 0.819 123.566 122.820 -0.121 0.000 1.892 61 A HA -0.290 4.030 4.320 0.000 0.000 0.218 61 A C 1.777 179.274 177.584 -0.145 0.000 1.188 61 A CA 2.090 54.060 52.037 -0.112 0.000 0.631 61 A CB -1.016 17.923 19.000 -0.102 0.000 0.822 61 A HN 0.612 nan 8.150 nan 0.000 0.447 62 N N -0.389 118.170 118.700 -0.235 0.000 2.188 62 N HA -0.069 4.671 4.740 0.000 0.000 0.184 62 N C 1.469 176.836 175.510 -0.239 0.000 1.018 62 N CA 1.476 54.374 53.050 -0.253 0.000 0.858 62 N CB -0.133 38.170 38.487 -0.307 0.000 0.989 62 N HN 0.418 nan 8.380 nan 0.000 0.426 63 I N 0.823 121.266 120.570 -0.212 0.000 2.353 63 I HA -0.140 4.030 4.170 0.000 0.000 0.248 63 I C 1.870 177.948 176.117 -0.066 0.000 1.119 63 I CA 1.136 62.328 61.300 -0.180 0.000 1.417 63 I CB -1.040 36.875 38.000 -0.142 0.000 1.078 63 I HN 0.285 nan 8.210 nan 0.000 0.421 64 Q N 0.204 119.970 119.800 -0.057 0.000 2.167 64 Q HA -0.199 4.141 4.340 0.000 0.000 0.202 64 Q C 2.272 178.266 176.000 -0.010 0.000 0.970 64 Q CA 1.153 56.942 55.803 -0.023 0.000 0.855 64 Q CB -0.126 28.595 28.738 -0.028 0.000 0.911 64 Q HN 0.332 nan 8.270 nan 0.000 0.438 65 L N -0.437 120.769 121.223 -0.029 0.000 2.027 65 L HA -0.187 4.153 4.340 0.000 0.000 0.206 65 L C 2.135 178.999 176.870 -0.009 0.000 1.074 65 L CA 1.727 56.550 54.840 -0.028 0.000 0.745 65 L CB -0.709 41.320 42.059 -0.051 0.000 0.898 65 L HN 0.162 nan 8.230 nan 0.000 0.433 66 Y N 0.023 120.251 120.300 -0.120 0.000 2.128 66 Y HA -0.268 4.282 4.550 0.000 0.000 0.284 66 Y C 2.690 178.561 175.900 -0.047 0.000 1.154 66 Y CA 1.930 59.967 58.100 -0.105 0.000 1.149 66 Y CB -0.589 37.773 38.460 -0.164 0.000 0.976 66 Y HN 0.270 nan 8.280 nan 0.000 0.505 67 S N 0.276 116.118 115.700 0.237 0.000 2.383 67 S HA -0.216 4.254 4.470 0.000 0.000 0.229 67 S C 2.105 176.753 174.600 0.079 0.000 1.030 67 S CA 1.736 60.041 58.200 0.176 0.000 1.002 67 S CB -0.474 62.785 63.200 0.098 0.000 0.829 67 S HN 0.493 nan 8.310 nan 0.000 0.467 68 I N 0.591 121.177 120.570 0.026 0.000 2.333 68 I HA -0.092 4.078 4.170 0.000 0.000 0.246 68 I C 2.726 178.820 176.117 -0.038 0.000 1.106 68 I CA 0.808 62.106 61.300 -0.003 0.000 1.411 68 I CB -0.195 37.800 38.000 -0.010 0.000 1.082 68 I HN 0.198 nan 8.210 nan 0.000 0.420 69 R N 0.663 121.109 120.500 -0.089 0.000 2.096 69 R HA -0.205 4.135 4.340 0.000 0.000 0.235 69 R C 1.681 177.892 176.300 -0.150 0.000 1.127 69 R CA 1.549 57.568 56.100 -0.135 0.000 0.968 69 R CB 0.128 30.303 30.300 -0.207 0.000 0.861 69 R HN 0.174 nan 8.270 nan 0.000 0.440 70 E N -0.047 120.051 120.200 -0.169 0.000 2.431 70 E HA -0.012 4.338 4.350 0.000 0.000 0.200 70 E C -0.488 176.125 176.600 0.023 0.000 0.995 70 E CA 0.362 56.688 56.400 -0.122 0.000 0.915 70 E CB 0.245 29.824 29.700 -0.203 0.000 0.930 70 E HN 0.277 nan 8.360 nan 0.000 0.496 71 D N -0.617 119.817 120.400 0.058 0.000 2.705 71 D HA -0.269 4.371 4.640 0.000 0.000 0.240 71 D C -1.302 175.132 176.300 0.222 0.000 1.137 71 D CA 0.650 54.708 54.000 0.098 0.000 0.677 71 D CB -1.158 39.679 40.800 0.061 0.000 1.049 71 D HN 0.226 nan 8.370 nan 0.000 0.427 72 Y N -0.566 119.769 120.300 0.058 0.000 2.641 72 Y HA 0.379 4.929 4.550 0.000 0.000 0.333 72 Y C -1.360 174.605 175.900 0.109 0.000 1.174 72 Y CA -1.056 57.092 58.100 0.081 0.000 1.057 72 Y CB 1.380 39.898 38.460 0.096 0.000 1.322 72 Y HN 0.019 nan 8.280 nan 0.000 0.457 73 E N 5.014 125.074 120.200 -0.234 0.000 2.113 73 E HA 0.413 4.763 4.350 0.000 0.000 0.273 73 E C -1.231 175.265 176.600 -0.173 0.000 0.924 73 E CA -0.554 55.764 56.400 -0.138 0.000 0.764 73 E CB 0.845 30.466 29.700 -0.132 0.000 1.104 73 E HN 0.720 nan 8.360 nan 0.000 0.406 74 L N 3.205 124.393 121.223 -0.059 0.000 2.506 74 L HA 0.007 4.347 4.340 0.000 0.000 0.281 74 L C 0.776 177.602 176.870 -0.075 0.000 1.228 74 L CA 0.091 54.877 54.840 -0.092 0.000 0.850 74 L CB 0.574 42.449 42.059 -0.308 0.000 1.110 74 L HN 0.652 nan 8.230 nan 0.000 0.496 75 S N 1.890 117.570 115.700 -0.035 0.000 2.584 75 S HA 0.167 4.637 4.470 0.000 0.000 0.270 75 S C -1.869 172.719 174.600 -0.019 0.000 1.346 75 S CA -1.129 57.059 58.200 -0.021 0.000 1.018 75 S CB 0.948 64.150 63.200 0.004 0.000 0.899 75 S HN 0.420 nan 8.310 nan 0.000 0.542 76 P HA -0.139 nan 4.420 nan 0.000 0.216 76 P C 1.787 179.068 177.300 -0.032 0.000 1.150 76 P CA 0.894 64.040 63.100 0.077 0.000 0.837 76 P CB 0.030 31.848 31.700 0.196 0.000 0.786 77 Q N -0.257 119.526 119.800 -0.029 0.000 2.124 77 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 77 Q C 1.995 177.874 176.000 -0.200 0.000 0.977 77 Q CA 2.065 57.746 55.803 -0.203 0.000 0.850 77 Q CB -0.764 27.967 28.738 -0.011 0.000 0.901 77 Q HN 0.121 nan 8.270 nan 0.000 0.429 78 A N -0.240 122.515 122.820 -0.107 0.000 1.897 78 A HA -0.085 4.235 4.320 0.000 0.000 0.215 78 A C 2.340 179.871 177.584 -0.089 0.000 1.181 78 A CA 1.409 53.388 52.037 -0.096 0.000 0.620 78 A CB -0.595 18.342 19.000 -0.106 0.000 0.821 78 A HN 0.238 nan 8.150 nan 0.000 0.443 79 V N 1.108 120.965 119.914 -0.095 0.000 2.343 79 V HA -0.250 3.870 4.120 0.000 0.000 0.247 79 V C 3.025 179.131 176.094 0.019 0.000 1.051 79 V CA 2.378 64.659 62.300 -0.032 0.000 1.036 79 V CB -1.014 30.793 31.823 -0.026 0.000 0.654 79 V HN 0.815 nan 8.190 nan 0.000 0.451 80 S N -0.204 115.417 115.700 -0.132 0.000 2.368 80 S HA -0.198 4.272 4.470 0.000 0.000 0.224 80 S C 2.082 176.612 174.600 -0.115 0.000 1.029 80 S CA 1.705 59.792 58.200 -0.189 0.000 0.988 80 S CB -0.621 62.211 63.200 -0.614 0.000 0.838 80 S HN 0.490 nan 8.310 nan 0.000 0.462 81 S N 1.420 117.047 115.700 -0.122 0.000 2.370 81 S HA -0.016 4.454 4.470 0.000 0.000 0.226 81 S C 1.374 175.994 174.600 0.034 0.000 1.033 81 S CA 1.399 59.571 58.200 -0.046 0.000 1.011 81 S CB -0.693 62.485 63.200 -0.037 0.000 0.852 81 S HN 0.625 nan 8.310 nan 0.000 0.457 82 F N 2.535 122.447 119.950 -0.063 0.000 2.102 82 F HA -0.125 4.402 4.527 0.000 0.000 0.298 82 F C 2.106 177.921 175.800 0.025 0.000 1.105 82 F CA 1.054 59.038 58.000 -0.026 0.000 1.239 82 F CB -0.626 38.335 39.000 -0.064 0.000 0.991 82 F HN -0.034 nan 8.300 nan 0.000 0.474 83 V N 1.240 121.137 119.914 -0.028 0.000 2.343 83 V HA -0.291 3.829 4.120 0.000 0.000 0.247 83 V C 2.678 178.774 176.094 0.003 0.000 1.051 83 V CA 2.258 64.545 62.300 -0.022 0.000 1.036 83 V CB -0.818 31.085 31.823 0.133 0.000 0.654 83 V HN 0.337 nan 8.190 nan 0.000 0.451 84 R N -0.238 120.255 120.500 -0.012 0.000 2.073 84 R HA -0.240 4.100 4.340 0.000 0.000 0.234 84 R C 2.462 178.739 176.300 -0.038 0.000 1.134 84 R CA 2.181 58.272 56.100 -0.015 0.000 0.952 84 R CB -0.298 29.990 30.300 -0.020 0.000 0.850 84 R HN 0.631 nan 8.270 nan 0.000 0.433 85 Q N -0.016 119.743 119.800 -0.067 0.000 2.135 85 Q HA -0.178 4.162 4.340 0.000 0.000 0.204 85 Q C 1.592 177.551 176.000 -0.069 0.000 0.981 85 Q CA 1.500 57.264 55.803 -0.065 0.000 0.856 85 Q CB 0.160 28.863 28.738 -0.057 0.000 0.902 85 Q HN 0.302 nan 8.270 nan 0.000 0.425 86 E N 0.377 120.507 120.200 -0.117 0.000 2.072 86 E HA -0.143 4.207 4.350 0.000 0.000 0.191 86 E C 2.125 178.794 176.600 0.115 0.000 0.985 86 E CA 0.809 57.215 56.400 0.009 0.000 0.801 86 E CB -0.172 29.553 29.700 0.040 0.000 0.750 86 E HN 0.432 nan 8.360 nan 0.000 0.452 87 L N 0.502 121.763 121.223 0.065 0.000 2.027 87 L HA -0.106 4.234 4.340 0.000 0.000 0.206 87 L C 2.466 179.316 176.870 -0.033 0.000 1.074 87 L CA 1.133 55.954 54.840 -0.030 0.000 0.745 87 L CB -0.480 41.508 42.059 -0.119 0.000 0.898 87 L HN 0.041 nan 8.230 nan 0.000 0.433 88 A N -0.382 122.415 122.820 -0.039 0.000 2.125 88 A HA -0.191 4.129 4.320 0.000 0.000 0.219 88 A C 2.270 179.834 177.584 -0.034 0.000 1.156 88 A CA 1.427 53.435 52.037 -0.049 0.000 0.671 88 A CB -0.310 18.663 19.000 -0.044 0.000 0.794 88 A HN 0.343 nan 8.150 nan 0.000 0.459 89 K N -0.042 120.350 120.400 -0.013 0.000 2.076 89 K HA -0.075 4.245 4.320 0.000 0.000 0.204 89 K C 2.368 178.951 176.600 -0.029 0.000 1.051 89 K CA 1.345 57.624 56.287 -0.012 0.000 0.949 89 K CB -0.134 32.371 32.500 0.008 0.000 0.726 89 K HN 0.621 nan 8.250 nan 0.000 0.443 90 S N 1.118 116.805 115.700 -0.022 0.000 2.453 90 S HA -0.111 4.359 4.470 0.000 0.000 0.231 90 S C 1.953 176.518 174.600 -0.059 0.000 1.005 90 S CA 0.555 58.713 58.200 -0.069 0.000 0.949 90 S CB -0.234 62.924 63.200 -0.069 0.000 0.774 90 S HN 0.118 nan 8.310 nan 0.000 0.510 91 I N 1.817 122.359 120.570 -0.047 0.000 2.335 91 I HA 0.026 4.196 4.170 0.000 0.000 0.251 91 I C 2.062 178.155 176.117 -0.041 0.000 1.129 91 I CA 1.096 62.367 61.300 -0.048 0.000 1.402 91 I CB -0.345 37.599 38.000 -0.093 0.000 1.069 91 I HN 0.245 nan 8.210 nan 0.000 0.424 92 R N -0.845 119.629 120.500 -0.044 0.000 2.652 92 R HA 0.234 4.574 4.340 0.000 0.000 0.372 92 R C 0.526 176.800 176.300 -0.044 0.000 1.104 92 R CA -0.102 55.975 56.100 -0.038 0.000 1.072 92 R CB 0.400 30.680 30.300 -0.033 0.000 1.367 92 R HN 0.206 nan 8.270 nan 0.000 0.577 93 S N -0.420 115.245 115.700 -0.059 0.000 2.686 93 S HA 0.168 4.638 4.470 0.000 0.000 0.270 93 S C 1.349 175.905 174.600 -0.073 0.000 1.194 93 S CA -0.556 57.597 58.200 -0.078 0.000 0.990 93 S CB 1.507 64.632 63.200 -0.125 0.000 1.029 93 S HN 0.380 nan 8.310 nan 0.000 0.560 94 R N 0.491 120.942 120.500 -0.081 0.000 2.073 94 R HA 0.072 4.412 4.340 0.000 0.000 0.234 94 R C 0.665 176.920 176.300 -0.074 0.000 1.134 94 R CA 1.185 57.244 56.100 -0.068 0.000 0.952 94 R CB 0.003 30.262 30.300 -0.067 0.000 0.850 94 R HN 0.580 nan 8.270 nan 0.000 0.433 95 R N 0.951 121.386 120.500 -0.108 0.000 2.521 95 R HA 0.340 4.680 4.340 0.000 0.000 0.295 95 R C -2.652 173.550 176.300 -0.162 0.000 1.183 95 R CA -1.949 54.086 56.100 -0.109 0.000 0.957 95 R CB 1.763 32.002 30.300 -0.102 0.000 1.171 95 R HN 0.088 nan 8.270 nan 0.000 0.494 96 P HA 0.033 nan 4.420 nan 0.000 0.271 96 P C -1.089 176.178 177.300 -0.056 0.000 1.216 96 P CA -0.080 62.963 63.100 -0.095 0.000 0.776 96 P CB 0.345 32.046 31.700 0.001 0.000 0.881 97 Y N 1.390 121.652 120.300 -0.065 0.000 2.442 97 Y HA 0.089 4.639 4.550 -0.000 0.000 0.330 97 Y C 1.239 177.081 175.900 -0.097 0.000 1.129 97 Y CA 0.500 58.534 58.100 -0.110 0.000 1.365 97 Y CB 0.339 38.667 38.460 -0.219 0.000 1.233 97 Y HN 0.294 nan 8.280 nan 0.000 0.529 98 Q N 3.468 123.300 119.800 0.053 0.000 2.706 98 Q HA 0.452 4.792 4.340 0.000 0.000 0.250 98 Q C -1.320 174.618 176.000 -0.104 0.000 1.120 98 Q CA -0.381 55.379 55.803 -0.071 0.000 0.972 98 Q CB 0.945 29.578 28.738 -0.176 0.000 1.173 98 Q HN 0.357 nan 8.270 nan 0.000 0.522 99 V N 1.584 121.424 119.914 -0.122 0.000 2.709 99 V HA 0.405 4.525 4.120 0.000 0.000 0.308 99 V C -0.446 175.539 176.094 -0.181 0.000 1.062 99 V CA -0.990 61.206 62.300 -0.174 0.000 0.901 99 V CB 2.231 33.849 31.823 -0.340 0.000 1.003 99 V HN 0.577 nan 8.190 nan 0.000 0.425 100 N N 2.529 121.121 118.700 -0.179 0.000 2.362 100 N HA 0.735 5.475 4.740 0.000 0.000 0.298 100 N C -0.815 174.580 175.510 -0.192 0.000 1.048 100 N CA -0.293 52.511 53.050 -0.410 0.000 0.858 100 N CB 2.930 40.923 38.487 -0.824 0.000 1.218 100 N HN 0.647 nan 8.380 nan 0.000 0.488 101 V N -0.449 119.443 119.914 -0.037 0.000 3.040 101 V HA 0.690 4.810 4.120 0.000 0.000 0.312 101 V C -0.899 175.406 176.094 0.353 0.000 1.115 101 V CA -0.860 61.579 62.300 0.233 0.000 0.998 101 V CB 2.274 34.265 31.823 0.279 0.000 1.042 101 V HN 0.447 nan 8.190 nan 0.000 0.433 102 L N 3.253 124.653 121.223 0.294 0.000 2.385 102 L HA 0.632 4.972 4.340 0.000 0.000 0.273 102 L C -0.993 176.003 176.870 0.209 0.000 0.990 102 L CA -0.514 54.468 54.840 0.236 0.000 0.821 102 L CB 2.123 44.281 42.059 0.164 0.000 1.279 102 L HN 0.615 nan 8.230 nan 0.000 0.412 103 I N 2.481 123.184 120.570 0.222 0.000 2.382 103 I HA 0.402 4.572 4.170 0.000 0.000 0.285 103 I C 0.348 176.590 176.117 0.208 0.000 1.007 103 I CA -0.360 61.073 61.300 0.223 0.000 1.142 103 I CB 1.834 39.983 38.000 0.249 0.000 1.289 103 I HN 0.614 nan 8.210 nan 0.000 0.453 104 G N 4.078 112.970 108.800 0.153 0.000 2.422 104 G HA2 0.699 4.659 3.960 0.000 0.000 0.317 104 G HA3 0.699 4.659 3.960 0.000 0.000 0.317 104 G C -0.450 174.535 174.900 0.141 0.000 1.210 104 G CA -0.525 44.647 45.100 0.121 0.000 0.930 104 G HN 0.746 nan 8.290 nan 0.000 0.468 105 G N 0.009 108.898 108.800 0.149 0.000 2.660 105 G HA2 0.510 4.470 3.960 0.000 0.000 0.294 105 G HA3 0.510 4.470 3.960 0.000 0.000 0.294 105 G C -2.047 172.955 174.900 0.169 0.000 1.369 105 G CA -0.776 44.426 45.100 0.171 0.000 0.912 105 G HN 0.551 nan 8.290 nan 0.000 0.479 106 Y N 1.413 121.772 120.300 0.098 0.000 2.334 106 Y HA 0.417 4.967 4.550 0.000 0.000 0.336 106 Y C -0.361 175.547 175.900 0.013 0.000 0.960 106 Y CA -1.015 57.124 58.100 0.065 0.000 1.164 106 Y CB 1.732 40.249 38.460 0.096 0.000 1.155 106 Y HN 0.437 nan 8.280 nan 0.000 0.478 107 D N 6.048 126.267 120.400 -0.301 0.000 2.359 107 D HA 0.050 4.690 4.640 0.000 0.000 0.250 107 D C 0.689 176.890 176.300 -0.166 0.000 1.264 107 D CA 0.186 54.078 54.000 -0.180 0.000 0.911 107 D CB 0.908 41.610 40.800 -0.164 0.000 1.056 107 D HN 0.569 nan 8.370 nan 0.000 0.499 108 K N 3.193 123.564 120.400 -0.048 0.000 2.211 108 K HA -0.182 4.138 4.320 0.000 0.000 0.204 108 K C 1.602 178.189 176.600 -0.022 0.000 1.047 108 K CA 0.768 57.049 56.287 -0.010 0.000 0.935 108 K CB 0.152 32.544 32.500 -0.180 0.000 0.728 108 K HN 0.445 nan 8.250 nan 0.000 0.452 109 K N 1.386 121.757 120.400 -0.048 0.000 2.021 109 K HA -0.060 4.260 4.320 0.000 0.000 0.205 109 K C 1.826 178.412 176.600 -0.022 0.000 1.047 109 K CA 1.100 57.376 56.287 -0.019 0.000 0.943 109 K CB 0.143 32.645 32.500 0.004 0.000 0.725 109 K HN -0.084 nan 8.250 nan 0.000 0.439 110 K N 0.358 120.727 120.400 -0.052 0.000 2.366 110 K HA 0.015 4.335 4.320 0.000 0.000 0.198 110 K C 0.080 176.633 176.600 -0.079 0.000 1.044 110 K CA 0.364 56.616 56.287 -0.059 0.000 0.973 110 K CB 0.088 32.543 32.500 -0.075 0.000 0.767 110 K HN 0.257 nan 8.250 nan 0.000 0.475 111 N N 1.256 119.890 118.700 -0.111 0.000 2.758 111 N HA -0.156 4.584 4.740 0.000 0.000 0.248 111 N C -1.257 174.107 175.510 -0.243 0.000 1.076 111 N CA 1.094 54.094 53.050 -0.084 0.000 0.696 111 N CB -0.633 37.882 38.487 0.047 0.000 0.979 111 N HN 0.263 nan 8.380 nan 0.000 0.550 112 K N 0.084 120.180 120.400 -0.507 0.000 2.464 112 K HA 0.454 4.774 4.320 0.000 0.000 0.253 112 K C -2.605 173.631 176.600 -0.608 0.000 0.933 112 K CA -1.375 54.654 56.287 -0.430 0.000 0.801 112 K CB 3.129 35.509 32.500 -0.200 0.000 1.271 112 K HN -0.117 nan 8.250 nan 0.000 0.430 113 P HA 0.244 nan 4.420 nan 0.000 0.281 113 P C -1.249 175.973 177.300 -0.130 0.000 1.249 113 P CA -0.358 62.631 63.100 -0.184 0.000 0.810 113 P CB 1.244 32.981 31.700 0.062 0.000 1.008 114 E N 0.692 120.833 120.200 -0.098 0.000 2.331 114 E HA 0.525 4.875 4.350 0.000 0.000 0.275 114 E C -1.351 175.123 176.600 -0.210 0.000 0.895 114 E CA -0.896 55.386 56.400 -0.195 0.000 0.753 114 E CB 2.176 31.771 29.700 -0.174 0.000 1.216 114 E HN 0.235 nan 8.360 nan 0.000 0.434 115 L N 2.624 123.622 121.223 -0.376 0.000 2.385 115 L HA 0.512 4.852 4.340 0.000 0.000 0.273 115 L C -1.988 174.606 176.870 -0.460 0.000 0.990 115 L CA -0.435 54.251 54.840 -0.257 0.000 0.821 115 L CB 0.897 42.873 42.059 -0.138 0.000 1.279 115 L HN 0.463 nan 8.230 nan 0.000 0.412 116 Y N 2.971 123.281 120.300 0.015 0.000 2.409 116 Y HA 0.570 5.120 4.550 0.000 0.000 0.343 116 Y C -0.318 175.610 175.900 0.047 0.000 0.973 116 Y CA -0.471 57.641 58.100 0.020 0.000 1.064 116 Y CB 1.948 40.431 38.460 0.038 0.000 1.207 116 Y HN 0.545 nan 8.280 nan 0.000 0.452 117 Q N 4.108 124.016 119.800 0.181 0.000 2.333 117 Q HA 0.689 5.029 4.340 0.000 0.000 0.268 117 Q C -1.753 174.380 176.000 0.221 0.000 1.007 117 Q CA -0.507 55.390 55.803 0.157 0.000 0.810 117 Q CB 1.115 29.846 28.738 -0.012 0.000 1.264 117 Q HN 0.776 nan 8.270 nan 0.000 0.452 118 I N 3.828 124.587 120.570 0.314 0.000 2.478 118 I HA 0.249 4.419 4.170 0.000 0.000 0.287 118 I C -0.543 175.678 176.117 0.172 0.000 1.042 118 I CA -1.006 60.416 61.300 0.203 0.000 1.067 118 I CB 1.733 39.812 38.000 0.131 0.000 1.233 118 I HN 0.675 nan 8.210 nan 0.000 0.431 119 D N 4.506 124.983 120.400 0.128 0.000 2.451 119 D HA 0.020 4.660 4.640 0.000 0.000 0.259 119 D C 1.039 177.304 176.300 -0.058 0.000 1.201 119 D CA -0.387 53.617 54.000 0.005 0.000 1.028 119 D CB 0.374 41.242 40.800 0.114 0.000 1.095 119 D HN 0.608 nan 8.370 nan 0.000 0.539 120 Y N -1.091 119.106 120.300 -0.171 0.000 2.365 120 Y HA -0.065 4.485 4.550 -0.000 0.000 0.287 120 Y C 1.393 177.224 175.900 -0.116 0.000 1.162 120 Y CA 1.055 59.054 58.100 -0.169 0.000 1.260 120 Y CB -0.791 37.582 38.460 -0.145 0.000 0.976 120 Y HN 0.268 nan 8.280 nan 0.000 0.548 121 L N 0.327 121.185 121.223 -0.608 0.000 2.509 121 L HA 0.309 4.649 4.340 0.000 0.000 0.222 121 L C 1.674 178.406 176.870 -0.230 0.000 1.123 121 L CA 0.609 55.152 54.840 -0.496 0.000 0.856 121 L CB -0.357 41.376 42.059 -0.543 0.000 0.985 121 L HN 0.543 nan 8.230 nan 0.000 0.456 122 G N 0.262 108.967 108.800 -0.159 0.000 2.141 122 G HA2 -0.210 3.750 3.960 0.000 0.000 0.195 122 G HA3 -0.210 3.750 3.960 0.000 0.000 0.195 122 G C 0.121 174.986 174.900 -0.057 0.000 1.012 122 G CA -0.085 44.964 45.100 -0.085 0.000 0.696 122 G HN 0.193 nan 8.290 nan 0.000 0.508 123 T N 1.071 115.593 114.554 -0.053 0.000 2.794 123 T HA 0.472 4.822 4.350 0.000 0.000 0.304 123 T C 0.253 174.971 174.700 0.031 0.000 0.973 123 T CA 0.025 62.114 62.100 -0.018 0.000 0.972 123 T CB 1.501 70.357 68.868 -0.020 0.000 0.952 123 T HN 0.477 nan 8.240 nan 0.000 0.509 124 K N 2.768 123.188 120.400 0.032 0.000 2.138 124 K HA 0.718 5.038 4.320 0.000 0.000 0.263 124 K C -1.303 175.339 176.600 0.070 0.000 0.965 124 K CA -0.720 55.608 56.287 0.069 0.000 0.868 124 K CB 1.402 33.934 32.500 0.054 0.000 1.083 124 K HN 0.375 nan 8.250 nan 0.000 0.443 125 V N 2.910 122.882 119.914 0.098 0.000 2.969 125 V HA 0.253 4.373 4.120 0.000 0.000 0.304 125 V C -1.548 174.583 176.094 0.062 0.000 1.192 125 V CA -0.703 61.629 62.300 0.053 0.000 0.962 125 V CB 2.018 33.836 31.823 -0.008 0.000 1.045 125 V HN 0.963 nan 8.190 nan 0.000 0.428 126 E N 5.271 125.476 120.200 0.009 0.000 2.197 126 E HA 0.707 5.057 4.350 0.000 0.000 0.281 126 E C -1.635 174.828 176.600 -0.227 0.000 0.995 126 E CA -0.386 55.916 56.400 -0.162 0.000 0.808 126 E CB 1.458 31.053 29.700 -0.175 0.000 1.093 126 E HN 0.639 nan 8.360 nan 0.000 0.394 127 L N 3.914 124.955 121.223 -0.303 0.000 2.491 127 L HA 0.361 4.701 4.340 0.000 0.000 0.254 127 L C -2.158 174.468 176.870 -0.406 0.000 1.048 127 L CA -1.880 52.741 54.840 -0.366 0.000 0.855 127 L CB 2.140 43.958 42.059 -0.403 0.000 1.466 127 L HN 0.389 nan 8.230 nan 0.000 0.409 128 P HA -0.010 nan 4.420 nan 0.000 0.218 128 P C -1.379 175.636 177.300 -0.474 0.000 1.152 128 P CA 1.078 63.822 63.100 -0.594 0.000 0.826 128 P CB 0.215 31.288 31.700 -1.046 0.000 0.790 129 Y N -3.984 116.088 120.300 -0.380 0.000 2.581 129 Y HA 0.793 5.343 4.550 0.000 0.000 0.337 129 Y C -0.170 175.618 175.900 -0.187 0.000 1.108 129 Y CA -1.530 56.433 58.100 -0.228 0.000 1.033 129 Y CB 0.717 39.055 38.460 -0.203 0.000 1.318 129 Y HN -0.099 nan 8.280 nan 0.000 0.459 130 G N -0.071 108.804 108.800 0.126 0.000 2.645 130 G HA2 0.909 4.869 3.960 0.000 0.000 0.292 130 G HA3 0.909 4.869 3.960 0.000 0.000 0.292 130 G C -1.902 173.137 174.900 0.232 0.000 1.415 130 G CA -0.497 44.684 45.100 0.135 0.000 0.785 130 G HN 1.521 nan 8.290 nan 0.000 0.483 131 A N -0.833 122.064 122.820 0.128 0.000 2.566 131 A HA 0.791 5.111 4.320 0.000 0.000 0.290 131 A C -1.800 175.653 177.584 -0.218 0.000 1.071 131 A CA -0.654 51.368 52.037 -0.024 0.000 0.658 131 A CB 1.214 20.188 19.000 -0.044 0.000 1.285 131 A HN 0.880 nan 8.150 nan 0.000 0.427 132 H N -0.736 118.367 119.070 0.055 0.000 2.797 132 H HA 0.688 5.244 4.556 0.000 0.000 0.372 132 H C 0.955 176.294 175.328 0.018 0.000 1.168 132 H CA 0.561 56.638 56.048 0.048 0.000 1.163 132 H CB 1.637 31.431 29.762 0.053 0.000 1.778 132 H HN 2.017 nan 8.280 nan 0.000 0.551 133 G N 0.661 109.557 108.800 0.160 0.000 2.556 133 G HA2 -0.372 3.588 3.960 0.000 0.000 0.283 133 G HA3 -0.372 3.588 3.960 0.000 0.000 0.283 133 G C 0.324 175.236 174.900 0.021 0.000 1.177 133 G CA 0.892 45.986 45.100 -0.009 0.000 0.978 133 G HN 0.594 nan 8.290 nan 0.000 0.554 134 Y N 1.829 122.210 120.300 0.135 0.000 2.517 134 Y HA 0.199 4.749 4.550 0.000 0.000 0.281 134 Y C 3.219 179.240 175.900 0.202 0.000 1.125 134 Y CA 1.322 59.527 58.100 0.176 0.000 1.283 134 Y CB -0.201 38.295 38.460 0.060 0.000 1.042 134 Y HN 0.392 nan 8.280 nan 0.000 0.547 135 S N 0.061 115.906 115.700 0.241 0.000 2.381 135 S HA -0.298 4.172 4.470 0.000 0.000 0.230 135 S C 2.460 177.007 174.600 -0.087 0.000 1.052 135 S CA 1.636 59.898 58.200 0.104 0.000 1.068 135 S CB -1.083 62.102 63.200 -0.026 0.000 0.918 135 S HN 0.668 nan 8.310 nan 0.000 0.448 136 G N 0.244 108.789 108.800 -0.425 0.000 2.432 136 G HA2 -0.150 3.810 3.960 0.000 0.000 0.219 136 G HA3 -0.150 3.810 3.960 0.000 0.000 0.219 136 G C 1.105 175.523 174.900 -0.802 0.000 1.135 136 G CA 0.467 44.736 45.100 -1.385 0.000 0.767 136 G HN 0.483 nan 8.290 nan 0.000 0.550 137 F N -0.211 119.504 119.950 -0.392 0.000 2.202 137 F HA -0.057 4.470 4.527 0.000 0.000 0.301 137 F C 2.279 177.892 175.800 -0.312 0.000 1.082 137 F CA 1.273 59.077 58.000 -0.327 0.000 1.313 137 F CB -0.154 38.605 39.000 -0.403 0.000 1.024 137 F HN 0.207 nan 8.300 nan 0.000 0.495 138 Y N -1.640 118.697 120.300 0.061 0.000 2.441 138 Y HA -0.027 4.523 4.550 0.000 0.000 0.288 138 Y C 2.599 178.506 175.900 0.012 0.000 1.118 138 Y CA 1.026 59.150 58.100 0.041 0.000 1.215 138 Y CB -1.051 37.426 38.460 0.029 0.000 1.118 138 Y HN -0.009 nan 8.280 nan 0.000 0.547 139 T N -2.913 111.713 114.554 0.120 0.000 3.035 139 T HA -0.042 4.308 4.350 0.000 0.000 0.259 139 T C 1.549 176.352 174.700 0.172 0.000 1.078 139 T CA 0.425 62.583 62.100 0.097 0.000 1.132 139 T CB -0.595 68.304 68.868 0.052 0.000 0.900 139 T HN 0.024 nan 8.240 nan 0.000 0.480 140 F N 3.377 123.351 119.950 0.040 0.000 2.216 140 F HA -0.000 4.527 4.527 -0.000 0.000 0.300 140 F C 2.925 178.726 175.800 0.002 0.000 1.085 140 F CA 0.403 58.410 58.000 0.011 0.000 1.326 140 F CB -1.178 37.826 39.000 0.006 0.000 1.027 140 F HN 0.407 nan 8.300 nan 0.000 0.497 141 S N -0.100 115.720 115.700 0.201 0.000 2.402 141 S HA -0.138 4.332 4.470 0.000 0.000 0.229 141 S C 2.106 176.770 174.600 0.108 0.000 1.021 141 S CA 0.871 59.143 58.200 0.120 0.000 0.974 141 S CB -0.919 62.330 63.200 0.082 0.000 0.800 141 S HN 0.400 nan 8.310 nan 0.000 0.484 142 L N 0.554 121.857 121.223 0.133 0.000 2.044 142 L HA 0.039 4.379 4.340 0.000 0.000 0.205 142 L C 2.641 179.589 176.870 0.130 0.000 1.075 142 L CA 1.027 55.974 54.840 0.178 0.000 0.747 142 L CB -0.603 41.571 42.059 0.192 0.000 0.903 142 L HN 0.295 nan 8.230 nan 0.000 0.435 143 L N -0.512 120.703 121.223 -0.013 0.000 2.027 143 L HA -0.221 4.119 4.340 0.000 0.000 0.206 143 L C 2.237 178.937 176.870 -0.283 0.000 1.074 143 L CA 1.085 55.723 54.840 -0.336 0.000 0.745 143 L CB -0.658 40.884 42.059 -0.861 0.000 0.898 143 L HN 0.231 nan 8.230 nan 0.000 0.433 144 D N -1.165 119.179 120.400 -0.093 0.000 2.149 144 D HA -0.230 4.410 4.640 0.000 0.000 0.198 144 D C 1.997 178.352 176.300 0.092 0.000 0.990 144 D CA 1.372 55.416 54.000 0.074 0.000 0.839 144 D CB -0.088 40.768 40.800 0.093 0.000 0.948 144 D HN 0.368 nan 8.370 nan 0.000 0.460 145 H N -0.288 118.739 119.070 -0.072 0.000 2.284 145 H HA 0.002 4.558 4.556 0.000 0.000 0.304 145 H C 1.564 176.777 175.328 -0.191 0.000 1.069 145 H CA 1.866 57.802 56.048 -0.187 0.000 1.327 145 H CB -0.305 29.236 29.762 -0.367 0.000 1.387 145 H HN 0.249 nan 8.280 nan 0.000 0.498 146 H N -1.956 117.044 119.070 -0.116 0.000 2.551 146 H HA 0.051 4.607 4.556 0.000 0.000 0.266 146 H C -0.131 175.151 175.328 -0.076 0.000 0.964 146 H CA 0.184 56.126 56.048 -0.177 0.000 1.180 146 H CB -0.019 29.685 29.762 -0.096 0.000 1.408 146 H HN 0.291 nan 8.280 nan 0.000 0.563 147 Y N 2.461 122.750 120.300 -0.019 0.000 2.511 147 Y HA 0.127 4.677 4.550 -0.000 0.000 0.332 147 Y C -0.200 175.723 175.900 0.038 0.000 1.177 147 Y CA -0.364 57.742 58.100 0.010 0.000 1.422 147 Y CB 0.356 38.831 38.460 0.025 0.000 1.271 147 Y HN -0.008 nan 8.280 nan 0.000 0.550 148 R N 6.459 126.412 120.500 -0.911 0.000 2.621 148 R HA 0.238 4.578 4.340 0.000 0.000 0.284 148 R C -2.323 173.448 176.300 -0.882 0.000 0.998 148 R CA -2.248 53.475 56.100 -0.628 0.000 0.895 148 R CB 1.373 31.501 30.300 -0.288 0.000 1.195 148 R HN 0.421 nan 8.270 nan 0.000 0.450 149 P HA -0.117 nan 4.420 nan 0.000 0.220 149 P C 0.364 177.599 177.300 -0.109 0.000 1.148 149 P CA 1.114 64.124 63.100 -0.151 0.000 0.803 149 P CB 0.283 31.995 31.700 0.019 0.000 0.782 150 D N -2.005 118.321 120.400 -0.124 0.000 2.395 150 D HA 0.026 4.666 4.640 0.000 0.000 0.226 150 D C 0.392 176.646 176.300 -0.076 0.000 1.146 150 D CA -0.117 53.841 54.000 -0.070 0.000 0.830 150 D CB -0.934 39.837 40.800 -0.048 0.000 0.958 150 D HN 0.122 nan 8.370 nan 0.000 0.501 151 M N 0.833 120.362 119.600 -0.117 0.000 2.245 151 M HA 0.124 4.604 4.480 0.000 0.000 0.330 151 M C 0.994 177.279 176.300 -0.026 0.000 1.098 151 M CA 0.104 55.352 55.300 -0.086 0.000 1.172 151 M CB 0.973 33.504 32.600 -0.116 0.000 1.467 151 M HN 0.075 nan 8.290 nan 0.000 0.454 152 T N -1.749 112.797 114.554 -0.012 0.000 2.824 152 T HA 0.220 4.570 4.350 0.000 0.000 0.277 152 T C 0.974 175.689 174.700 0.026 0.000 0.975 152 T CA -0.718 61.387 62.100 0.009 0.000 0.966 152 T CB 0.921 69.792 68.868 0.005 0.000 1.054 152 T HN 0.661 nan 8.240 nan 0.000 0.533 153 T N 0.149 114.724 114.554 0.035 0.000 2.867 153 T HA -0.042 4.308 4.350 0.000 0.000 0.268 153 T C 1.783 176.513 174.700 0.051 0.000 1.057 153 T CA 1.490 63.619 62.100 0.049 0.000 1.136 153 T CB -0.366 68.529 68.868 0.045 0.000 0.874 153 T HN 0.743 nan 8.240 nan 0.000 0.466 154 E N 1.187 121.409 120.200 0.036 0.000 2.107 154 E HA -0.056 4.294 4.350 0.000 0.000 0.191 154 E C 2.159 178.778 176.600 0.031 0.000 0.982 154 E CA 0.939 57.359 56.400 0.035 0.000 0.809 154 E CB -0.030 29.681 29.700 0.018 0.000 0.756 154 E HN 0.537 nan 8.360 nan 0.000 0.459 155 E N -0.904 119.306 120.200 0.017 0.000 2.150 155 E HA -0.098 4.253 4.350 0.000 0.000 0.193 155 E C 1.967 178.584 176.600 0.028 0.000 0.985 155 E CA 0.804 57.206 56.400 0.004 0.000 0.814 155 E CB -0.136 29.552 29.700 -0.020 0.000 0.752 155 E HN 0.367 nan 8.360 nan 0.000 0.466 156 G N 1.349 110.181 108.800 0.054 0.000 2.404 156 G HA2 -0.214 3.746 3.960 0.000 0.000 0.215 156 G HA3 -0.214 3.746 3.960 0.000 0.000 0.215 156 G C 1.586 176.555 174.900 0.115 0.000 1.174 156 G CA 0.314 45.469 45.100 0.091 0.000 0.780 156 G HN 0.071 nan 8.290 nan 0.000 0.537 157 L N 0.603 121.903 121.223 0.128 0.000 2.042 157 L HA -0.098 4.242 4.340 0.000 0.000 0.210 157 L C 2.483 179.485 176.870 0.220 0.000 1.076 157 L CA 1.259 56.232 54.840 0.221 0.000 0.749 157 L CB -0.399 41.789 42.059 0.216 0.000 0.893 157 L HN 0.100 nan 8.230 nan 0.000 0.432 158 D N -0.128 120.331 120.400 0.098 0.000 2.144 158 D HA -0.161 4.479 4.640 0.000 0.000 0.199 158 D C 2.070 178.398 176.300 0.046 0.000 0.984 158 D CA 1.008 55.030 54.000 0.036 0.000 0.834 158 D CB -0.035 40.756 40.800 -0.015 0.000 0.955 158 D HN 0.139 nan 8.370 nan 0.000 0.465 159 L N 0.594 121.853 121.223 0.060 0.000 2.072 159 L HA -0.024 4.316 4.340 0.000 0.000 0.205 159 L C 2.123 179.064 176.870 0.119 0.000 1.079 159 L CA 1.218 56.093 54.840 0.059 0.000 0.752 159 L CB -0.604 41.494 42.059 0.065 0.000 0.906 159 L HN 0.005 nan 8.230 nan 0.000 0.436 160 L N -0.594 120.732 121.223 0.172 0.000 2.083 160 L HA -0.234 4.106 4.340 0.000 0.000 0.209 160 L C 2.618 179.691 176.870 0.337 0.000 1.083 160 L CA 1.372 56.332 54.840 0.199 0.000 0.752 160 L CB -0.498 41.639 42.059 0.130 0.000 0.899 160 L HN 0.342 nan 8.230 nan 0.000 0.433 161 K N 0.260 120.927 120.400 0.445 0.000 2.026 161 K HA -0.238 4.082 4.320 0.000 0.000 0.208 161 K C 2.151 178.847 176.600 0.160 0.000 1.048 161 K CA 1.370 57.851 56.287 0.323 0.000 0.929 161 K CB -0.090 32.373 32.500 -0.061 0.000 0.713 161 K HN 0.072 nan 8.250 nan 0.000 0.439 162 L N 1.220 122.503 121.223 0.101 0.000 2.046 162 L HA -0.215 4.125 4.340 0.000 0.000 0.208 162 L C 2.180 179.116 176.870 0.109 0.000 1.077 162 L CA 1.673 56.557 54.840 0.073 0.000 0.747 162 L CB -0.648 41.432 42.059 0.035 0.000 0.896 162 L HN 0.295 nan 8.230 nan 0.000 0.432 163 C N -1.785 117.592 119.300 0.129 0.000 2.413 163 C HA -0.148 4.312 4.460 0.000 0.000 0.276 163 C C 2.726 177.793 174.990 0.128 0.000 1.236 163 C CA 0.992 60.083 59.018 0.122 0.000 1.735 163 C CB -0.894 26.911 27.740 0.109 0.000 2.031 163 C HN 0.476 nan 8.230 nan 0.000 0.474 164 V N 0.384 120.407 119.914 0.182 0.000 2.515 164 V HA -0.242 3.878 4.120 0.000 0.000 0.250 164 V C 2.418 178.638 176.094 0.210 0.000 1.058 164 V CA 1.748 64.193 62.300 0.243 0.000 1.064 164 V CB -0.759 31.283 31.823 0.364 0.000 0.675 164 V HN 0.635 nan 8.190 nan 0.000 0.461 165 Q N -0.371 119.515 119.800 0.142 0.000 2.079 165 Q HA -0.247 4.093 4.340 0.000 0.000 0.200 165 Q C 2.331 178.375 176.000 0.072 0.000 0.974 165 Q CA 1.743 57.598 55.803 0.087 0.000 0.840 165 Q CB -0.130 28.641 28.738 0.054 0.000 0.898 165 Q HN 0.624 nan 8.270 nan 0.000 0.430 166 E N 1.057 121.303 120.200 0.077 0.000 2.106 166 E HA -0.141 4.209 4.350 0.000 0.000 0.192 166 E C 1.749 178.350 176.600 0.002 0.000 0.984 166 E CA 0.935 57.372 56.400 0.062 0.000 0.806 166 E CB -0.203 29.556 29.700 0.098 0.000 0.750 166 E HN 0.281 nan 8.360 nan 0.000 0.458 167 L N 0.347 121.567 121.223 -0.005 0.000 2.046 167 L HA -0.148 4.192 4.340 0.000 0.000 0.208 167 L C 2.416 179.310 176.870 0.040 0.000 1.077 167 L CA 1.678 56.443 54.840 -0.125 0.000 0.747 167 L CB -0.374 41.633 42.059 -0.087 0.000 0.896 167 L HN 0.198 nan 8.230 nan 0.000 0.432 168 E N -0.310 119.984 120.200 0.157 0.000 2.268 168 E HA -0.244 4.106 4.350 0.000 0.000 0.195 168 E C 2.036 178.639 176.600 0.004 0.000 0.995 168 E CA 0.836 57.281 56.400 0.074 0.000 0.836 168 E CB 0.109 29.807 29.700 -0.003 0.000 0.763 168 E HN 0.346 nan 8.360 nan 0.000 0.491 169 K N 0.432 120.832 120.400 -0.000 0.000 2.067 169 K HA -0.015 4.305 4.320 0.000 0.000 0.203 169 K C 1.912 178.503 176.600 -0.015 0.000 1.048 169 K CA 0.661 56.945 56.287 -0.005 0.000 0.954 169 K CB 0.375 32.883 32.500 0.012 0.000 0.737 169 K HN -0.111 nan 8.250 nan 0.000 0.444 170 R N -0.198 120.278 120.500 -0.039 0.000 2.254 170 R HA 0.189 4.529 4.340 0.000 0.000 0.193 170 R C 0.674 176.917 176.300 -0.096 0.000 0.929 170 R CA 0.044 56.133 56.100 -0.019 0.000 1.038 170 R CB 0.055 30.412 30.300 0.095 0.000 1.009 170 R HN 0.282 nan 8.270 nan 0.000 0.512 171 M N 2.497 121.911 119.600 -0.309 0.000 2.162 171 M HA 0.142 4.622 4.480 0.000 0.000 0.356 171 M C -1.472 174.780 176.300 -0.080 0.000 1.303 171 M CA -1.687 53.414 55.300 -0.331 0.000 1.116 171 M CB 1.303 33.578 32.600 -0.542 0.000 1.632 171 M HN -0.214 nan 8.290 nan 0.000 0.469 172 P HA -0.081 nan 4.420 nan 0.000 0.216 172 P C -0.168 177.141 177.300 0.014 0.000 1.150 172 P CA 1.322 64.418 63.100 -0.007 0.000 0.843 172 P CB 0.202 31.893 31.700 -0.014 0.000 0.787 173 M N -0.628 118.998 119.600 0.043 0.000 2.342 173 M HA 0.148 4.628 4.480 0.000 0.000 0.332 173 M C -0.007 176.363 176.300 0.117 0.000 1.166 173 M CA -0.616 54.727 55.300 0.071 0.000 1.086 173 M CB 0.781 33.431 32.600 0.083 0.000 1.541 173 M HN -0.277 nan 8.290 nan 0.000 0.462 174 D N 2.367 122.801 120.400 0.057 0.000 2.365 174 D HA 0.140 4.780 4.640 0.000 0.000 0.237 174 D C 0.025 176.344 176.300 0.032 0.000 1.190 174 D CA -0.237 53.747 54.000 -0.026 0.000 0.867 174 D CB 0.328 41.091 40.800 -0.062 0.000 1.050 174 D HN 0.413 nan 8.370 nan 0.000 0.491 175 F N 1.765 121.705 119.950 -0.017 0.000 2.797 175 F HA 0.302 4.829 4.527 -0.000 0.000 0.302 175 F C 1.002 176.799 175.800 -0.004 0.000 1.130 175 F CA -0.730 57.264 58.000 -0.009 0.000 1.387 175 F CB -0.118 38.875 39.000 -0.011 0.000 1.107 175 F HN 0.041 nan 8.300 nan 0.000 0.577 176 K N 1.056 121.297 120.400 -0.264 0.000 3.071 176 K HA -0.142 4.178 4.320 0.000 0.000 0.265 176 K C 0.743 177.252 176.600 -0.153 0.000 1.060 176 K CA 0.769 56.947 56.287 -0.183 0.000 0.767 176 K CB -2.131 30.338 32.500 -0.050 0.000 1.241 176 K HN 1.140 nan 8.250 nan 0.000 0.486 177 G N -1.796 106.811 108.800 -0.322 0.000 2.828 177 G HA2 -0.145 3.815 3.960 0.000 0.000 0.463 177 G HA3 -0.145 3.815 3.960 0.000 0.000 0.463 177 G C -0.247 174.757 174.900 0.173 0.000 1.394 177 G CA -0.164 44.901 45.100 -0.057 0.000 0.862 177 G HN 1.073 nan 8.290 nan 0.000 0.540 178 V N -2.262 117.751 119.914 0.165 0.000 2.914 178 V HA 0.864 4.984 4.120 0.000 0.000 0.314 178 V C 0.418 176.509 176.094 -0.006 0.000 1.084 178 V CA -1.369 60.983 62.300 0.085 0.000 0.963 178 V CB 2.051 33.883 31.823 0.015 0.000 1.025 178 V HN 1.009 nan 8.190 nan 0.000 0.432 179 I N 2.642 123.189 120.570 -0.038 0.000 2.336 179 I HA 0.552 4.722 4.170 0.000 0.000 0.292 179 I C -0.585 175.465 176.117 -0.111 0.000 0.991 179 I CA -0.738 60.532 61.300 -0.050 0.000 1.227 179 I CB 1.917 39.899 38.000 -0.031 0.000 1.366 179 I HN 0.496 nan 8.210 nan 0.000 0.466 180 V N 6.942 126.774 119.914 -0.137 0.000 2.581 180 V HA 0.499 4.619 4.120 0.000 0.000 0.303 180 V C -0.173 175.875 176.094 -0.076 0.000 1.041 180 V CA -0.797 61.399 62.300 -0.173 0.000 0.907 180 V CB 1.821 33.452 31.823 -0.319 0.000 0.994 180 V HN 0.635 nan 8.190 nan 0.000 0.442 181 K N 4.375 124.742 120.400 -0.055 0.000 2.464 181 K HA 0.690 5.010 4.320 0.000 0.000 0.253 181 K C -1.511 175.087 176.600 -0.002 0.000 0.933 181 K CA -0.689 55.586 56.287 -0.020 0.000 0.801 181 K CB 2.960 35.451 32.500 -0.015 0.000 1.271 181 K HN 0.488 nan 8.250 nan 0.000 0.430 182 I N 2.096 122.673 120.570 0.011 0.000 2.441 182 I HA 0.348 4.518 4.170 0.000 0.000 0.295 182 I C -0.575 175.560 176.117 0.031 0.000 0.994 182 I CA -1.291 60.026 61.300 0.027 0.000 1.144 182 I CB 1.992 40.009 38.000 0.028 0.000 1.314 182 I HN 0.147 nan 8.210 nan 0.000 0.445 183 V N 5.040 124.990 119.914 0.059 0.000 2.378 183 V HA 0.441 4.561 4.120 0.000 0.000 0.288 183 V C -0.704 175.460 176.094 0.116 0.000 1.016 183 V CA -0.397 61.951 62.300 0.081 0.000 0.840 183 V CB 1.377 33.271 31.823 0.117 0.000 0.994 183 V HN 0.899 nan 8.190 nan 0.000 0.431 184 D N 3.220 123.638 120.400 0.031 0.000 2.812 184 D HA 0.259 4.899 4.640 0.000 0.000 0.318 184 D C 0.914 176.933 176.300 -0.467 0.000 1.234 184 D CA -0.639 53.268 54.000 -0.155 0.000 0.989 184 D CB 0.882 41.602 40.800 -0.132 0.000 1.442 184 D HN 0.345 nan 8.370 nan 0.000 0.537 185 K N -0.751 119.034 120.400 -1.023 0.000 2.286 185 K HA -0.155 4.165 4.320 0.000 0.000 0.203 185 K C -0.124 176.389 176.600 -0.146 0.000 1.045 185 K CA 1.523 57.351 56.287 -0.764 0.000 0.935 185 K CB -0.337 31.802 32.500 -0.602 0.000 0.737 185 K HN 0.247 nan 8.250 nan 0.000 0.460 186 D N 0.650 120.973 120.400 -0.128 0.000 2.340 186 D HA 0.161 4.801 4.640 0.000 0.000 0.217 186 D C 0.967 177.201 176.300 -0.110 0.000 1.081 186 D CA 0.844 54.809 54.000 -0.059 0.000 0.842 186 D CB 1.024 41.784 40.800 -0.067 0.000 0.934 186 D HN 0.523 nan 8.370 nan 0.000 0.511 187 G N 0.790 109.494 108.800 -0.160 0.000 2.408 187 G HA2 -0.129 3.831 3.960 0.000 0.000 0.204 187 G HA3 -0.129 3.831 3.960 0.000 0.000 0.204 187 G C -1.085 173.737 174.900 -0.130 0.000 1.186 187 G CA -0.787 44.139 45.100 -0.290 0.000 1.139 187 G HN 0.138 nan 8.290 nan 0.000 0.563 188 I N 1.747 122.252 120.570 -0.109 0.000 2.447 188 I HA 0.596 4.766 4.170 0.000 0.000 0.287 188 I C 0.292 176.386 176.117 -0.038 0.000 1.023 188 I CA -0.734 60.537 61.300 -0.049 0.000 1.083 188 I CB 2.058 40.036 38.000 -0.037 0.000 1.245 188 I HN 0.795 nan 8.210 nan 0.000 0.434 189 R N 4.909 125.396 120.500 -0.020 0.000 2.750 189 R HA 0.570 4.910 4.340 0.000 0.000 0.281 189 R C -1.132 175.166 176.300 -0.003 0.000 0.972 189 R CA -0.929 55.163 56.100 -0.013 0.000 0.912 189 R CB 1.892 32.185 30.300 -0.012 0.000 1.187 189 R HN 0.531 nan 8.270 nan 0.000 0.464 190 Q N 2.320 122.120 119.800 -0.000 0.000 2.296 190 Q HA 0.237 4.577 4.340 0.000 0.000 0.257 190 Q C -0.949 175.060 176.000 0.016 0.000 0.942 190 Q CA -0.727 55.078 55.803 0.004 0.000 0.939 190 Q CB 1.665 30.405 28.738 0.004 0.000 1.198 190 Q HN 0.555 nan 8.270 nan 0.000 0.429 191 V N 6.066 125.994 119.914 0.024 0.000 2.370 191 V HA -0.033 4.087 4.120 0.000 0.000 0.257 191 V C 0.889 177.023 176.094 0.066 0.000 1.064 191 V CA 0.131 62.462 62.300 0.052 0.000 0.975 191 V CB 0.584 32.455 31.823 0.081 0.000 1.067 191 V HN 0.912 nan 8.190 nan 0.000 0.485 192 D N 3.511 123.944 120.400 0.055 0.000 2.363 192 D HA -0.097 4.543 4.640 0.000 0.000 0.226 192 D C 0.382 176.727 176.300 0.076 0.000 1.020 192 D CA 0.079 54.112 54.000 0.056 0.000 0.892 192 D CB 0.106 40.927 40.800 0.035 0.000 0.900 192 D HN 0.765 nan 8.370 nan 0.000 0.531 193 D N -1.210 119.247 120.400 0.096 0.000 2.505 193 D HA 0.259 4.899 4.640 0.000 0.000 0.242 193 D C -0.374 176.020 176.300 0.157 0.000 1.136 193 D CA -0.906 53.148 54.000 0.090 0.000 0.954 193 D CB 0.098 40.924 40.800 0.044 0.000 1.002 193 D HN 0.025 nan 8.370 nan 0.000 0.512 194 F N 0.484 120.437 119.950 0.005 0.000 2.912 194 F HA 0.116 4.643 4.527 0.000 0.000 0.357 194 F C 1.599 177.401 175.800 0.004 0.000 1.003 194 F CA -0.108 57.897 58.000 0.009 0.000 1.132 194 F CB 0.626 39.637 39.000 0.018 0.000 1.055 194 F HN 0.028 nan 8.300 nan 0.000 0.572 195 Q N 1.373 121.227 119.800 0.091 0.000 2.234 195 Q HA 0.151 4.491 4.340 0.000 0.000 0.206 195 Q C 0.106 176.069 176.000 -0.062 0.000 0.980 195 Q CA 1.259 57.081 55.803 0.031 0.000 0.869 195 Q CB -0.024 28.729 28.738 0.025 0.000 0.912 195 Q HN 0.271 nan 8.270 nan 0.000 0.436 196 A N -0.327 122.426 122.820 -0.111 0.000 2.511 196 A HA 0.447 4.767 4.320 0.000 0.000 0.292 196 A C -1.285 176.208 177.584 -0.152 0.000 1.045 196 A CA -0.770 51.186 52.037 -0.135 0.000 0.870 196 A CB 0.891 19.843 19.000 -0.079 0.000 1.361 196 A HN 0.059 nan 8.150 nan 0.000 0.396 197 Q N 0.000 119.672 119.800 -0.213 0.000 2.315 197 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 197 Q CA 0.000 55.697 55.803 -0.176 0.000 1.022 197 Q CB 0.000 28.579 28.738 -0.266 0.000 1.108 197 Q HN 0.000 nan 8.270 nan 0.000 0.481