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 3fik_1_E DATA FIRST_RESID 1 DATA SEQUENCE MELVLKDAQS ALTVSETTFG RDFNEALVHQ VVVAYAAGAR QGTRAQKTRA DATA SEQUENCE EVTGSGKKPW RQKGTGRARS GSIKSPIWRS GGVTFAARPQ DHSQKVNKKM DATA SEQUENCE YRGALKSILS ELVRQDRLIV VEKFSVEAPK TKLLAQKLKD MALEDVLIIT DATA SEQUENCE GELDENLFLA ARNLHKVDVR DATGIDPVSL IAFDKVVMTA DAVKQVEEML DATA SEQUENCE A 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 0.000 176.290 176.300 -0.016 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.569 32.600 -0.052 0.000 1.302 2 E N 1.185 121.368 120.200 -0.029 0.000 2.235 2 E HA 0.933 5.284 4.350 0.000 0.000 0.265 2 E C -1.417 175.155 176.600 -0.047 0.000 0.940 2 E CA -0.726 55.659 56.400 -0.026 0.000 0.819 2 E CB 1.875 31.566 29.700 -0.015 0.000 1.206 2 E HN 0.810 nan 8.360 nan 0.000 0.409 3 L N 1.373 122.573 121.223 -0.038 0.000 2.464 3 L HA 0.469 4.809 4.340 0.000 0.000 0.266 3 L C -0.413 176.440 176.870 -0.027 0.000 0.965 3 L CA -1.573 53.240 54.840 -0.044 0.000 0.833 3 L CB 2.130 44.156 42.059 -0.054 0.000 1.296 3 L HN 0.694 nan 8.230 nan 0.000 0.405 4 V N 0.871 120.771 119.914 -0.024 0.000 3.133 4 V HA 0.468 4.589 4.120 0.000 0.000 0.305 4 V C 0.082 176.166 176.094 -0.017 0.000 1.084 4 V CA -0.547 61.743 62.300 -0.017 0.000 1.089 4 V CB 1.322 33.138 31.823 -0.012 0.000 1.073 4 V HN 0.605 nan 8.190 nan 0.000 0.477 5 L N 2.896 124.108 121.223 -0.018 0.000 2.431 5 L HA 0.467 4.808 4.340 0.000 0.000 0.260 5 L C 0.986 177.850 176.870 -0.009 0.000 1.098 5 L CA -0.450 54.372 54.840 -0.030 0.000 0.800 5 L CB 1.197 43.229 42.059 -0.045 0.000 1.210 5 L HN 1.156 nan 8.230 nan 0.000 0.465 6 K N -0.068 120.330 120.400 -0.004 0.000 2.262 6 K HA -0.319 4.001 4.320 0.000 0.000 0.128 6 K C -0.441 176.184 176.600 0.043 0.000 1.418 6 K CA 1.987 58.308 56.287 0.057 0.000 0.647 6 K CB -0.870 31.703 32.500 0.121 0.000 0.516 6 K HN 0.650 nan 8.250 nan 0.000 0.989 7 D N 0.667 121.098 120.400 0.051 0.000 2.479 7 D HA 0.469 5.109 4.640 0.000 0.000 0.218 7 D C -0.799 175.514 176.300 0.022 0.000 1.177 7 D CA 0.423 54.443 54.000 0.032 0.000 0.830 7 D CB 1.265 42.086 40.800 0.036 0.000 1.014 7 D HN 0.719 nan 8.370 nan 0.000 0.503 8 A N 0.801 123.635 122.820 0.023 0.000 2.427 8 A HA 0.518 4.838 4.320 0.000 0.000 0.298 8 A C -0.594 176.996 177.584 0.011 0.000 1.036 8 A CA -0.755 51.290 52.037 0.015 0.000 0.701 8 A CB 1.236 20.246 19.000 0.018 0.000 1.250 8 A HN -0.075 nan 8.150 nan 0.000 0.412 9 Q N 1.029 120.831 119.800 0.004 0.000 3.452 9 Q HA -0.137 4.203 4.340 0.000 0.000 0.284 9 Q C 0.402 176.403 176.000 0.001 0.000 1.520 9 Q CA 1.891 57.694 55.803 0.000 0.000 0.781 9 Q CB -0.455 28.283 28.738 -0.001 0.000 1.033 9 Q HN 0.842 nan 8.270 nan 0.000 0.479 10 S N 0.875 116.573 115.700 -0.003 0.000 2.506 10 S HA 0.490 4.961 4.470 0.000 0.000 0.255 10 S C -0.652 173.943 174.600 -0.007 0.000 0.976 10 S CA -0.026 58.172 58.200 -0.004 0.000 1.493 10 S CB 0.277 63.475 63.200 -0.003 0.000 1.241 10 S HN 1.489 nan 8.310 nan 0.000 0.655 11 A N 0.915 123.729 122.820 -0.009 0.000 2.459 11 A HA 0.097 4.417 4.320 0.000 0.000 0.685 11 A C -0.897 176.680 177.584 -0.011 0.000 0.157 11 A CA 0.376 52.407 52.037 -0.010 0.000 0.058 11 A CB -0.876 18.120 19.000 -0.007 0.000 3.969 11 A HN 1.288 nan 8.150 nan 0.000 0.548 12 L N 1.992 123.209 121.223 -0.009 0.000 2.973 12 L HA 0.550 4.890 4.340 0.000 0.000 0.254 12 L C 0.068 176.941 176.870 0.004 0.000 0.947 12 L CA 0.937 55.775 54.840 -0.004 0.000 1.064 12 L CB 1.532 43.586 42.059 -0.009 0.000 1.534 12 L HN 1.223 nan 8.230 nan 0.000 0.504 13 T N 3.828 118.388 114.554 0.011 0.000 2.856 13 T HA 0.772 5.122 4.350 0.000 0.000 0.292 13 T C -0.022 174.701 174.700 0.039 0.000 0.980 13 T CA -0.203 61.910 62.100 0.022 0.000 1.091 13 T CB 1.320 70.200 68.868 0.019 0.000 0.936 13 T HN 0.620 nan 8.240 nan 0.000 0.503 14 V N -0.437 119.517 119.914 0.067 0.000 3.130 14 V HA 0.803 4.923 4.120 0.000 0.000 0.310 14 V C 0.139 176.318 176.094 0.141 0.000 1.158 14 V CA -1.514 60.852 62.300 0.109 0.000 1.029 14 V CB 1.653 33.575 31.823 0.166 0.000 1.057 14 V HN 0.950 nan 8.190 nan 0.000 0.436 15 S N 0.724 116.501 115.700 0.130 0.000 2.560 15 S HA 0.329 4.799 4.470 0.000 0.000 0.284 15 S C 0.150 174.832 174.600 0.137 0.000 1.327 15 S CA -0.152 58.100 58.200 0.086 0.000 1.055 15 S CB 0.721 63.926 63.200 0.007 0.000 0.868 15 S HN 0.847 nan 8.310 nan 0.000 0.506 16 E N 1.419 121.684 120.200 0.108 0.000 2.624 16 E HA 0.096 4.446 4.350 0.000 0.000 0.210 16 E C 1.230 177.839 176.600 0.015 0.000 0.997 16 E CA 0.290 56.800 56.400 0.184 0.000 0.999 16 E CB 0.226 30.036 29.700 0.184 0.000 1.040 16 E HN 0.958 nan 8.360 nan 0.000 0.469 17 T N -3.300 111.207 114.554 -0.078 0.000 3.067 17 T HA -0.002 4.348 4.350 0.000 0.000 0.257 17 T C 1.732 176.298 174.700 -0.223 0.000 1.105 17 T CA 0.740 62.773 62.100 -0.111 0.000 1.104 17 T CB -0.027 68.795 68.868 -0.075 0.000 0.925 17 T HN -0.141 nan 8.240 nan 0.000 0.498 18 T N 1.201 115.482 114.554 -0.454 0.000 2.904 18 T HA 0.160 4.510 4.350 0.000 0.000 0.267 18 T C 0.797 175.067 174.700 -0.716 0.000 1.059 18 T CA 0.880 62.553 62.100 -0.712 0.000 1.137 18 T CB -0.385 67.744 68.868 -1.231 0.000 0.879 18 T HN 0.547 nan 8.240 nan 0.000 0.467 19 F N 0.173 120.135 119.950 0.019 0.000 2.653 19 F HA 0.384 4.911 4.527 0.000 0.000 0.304 19 F C 2.125 177.936 175.800 0.018 0.000 1.092 19 F CA -0.680 57.331 58.000 0.018 0.000 1.279 19 F CB 0.501 39.508 39.000 0.011 0.000 1.044 19 F HN 0.160 nan 8.300 nan 0.000 0.564 20 G N -0.057 108.752 108.800 0.015 0.000 2.838 20 G HA2 0.010 3.970 3.960 0.000 0.000 0.210 20 G HA3 0.010 3.970 3.960 0.000 0.000 0.210 20 G C 0.440 175.352 174.900 0.019 0.000 1.153 20 G CA -0.082 45.034 45.100 0.028 0.000 0.778 20 G HN 0.035 nan 8.290 nan 0.000 0.539 21 R N 0.869 121.367 120.500 -0.003 0.000 2.337 21 R HA 0.363 4.703 4.340 0.000 0.000 0.319 21 R C 0.010 176.346 176.300 0.060 0.000 0.954 21 R CA -0.434 55.671 56.100 0.009 0.000 0.840 21 R CB 0.716 30.999 30.300 -0.029 0.000 1.164 21 R HN -0.094 nan 8.270 nan 0.000 0.472 22 D N 2.878 123.342 120.400 0.107 0.000 2.202 22 D HA 0.077 4.717 4.640 0.000 0.000 0.214 22 D C -0.393 176.065 176.300 0.262 0.000 0.967 22 D CA 1.297 55.392 54.000 0.159 0.000 0.871 22 D CB 0.183 41.067 40.800 0.141 0.000 1.020 22 D HN 0.278 nan 8.370 nan 0.000 0.474 23 F N -0.232 119.726 119.950 0.013 0.000 2.791 23 F HA 0.206 4.733 4.527 0.000 0.000 0.322 23 F C -1.964 173.839 175.800 0.004 0.000 1.117 23 F CA -1.110 56.895 58.000 0.009 0.000 0.953 23 F CB 0.699 39.708 39.000 0.014 0.000 1.254 23 F HN -0.287 nan 8.300 nan 0.000 0.461 24 N N 3.358 121.758 118.700 -0.499 0.000 2.454 24 N HA 0.233 4.973 4.740 0.000 0.000 0.291 24 N C 0.173 175.078 175.510 -1.007 0.000 1.079 24 N CA -0.294 52.467 53.050 -0.481 0.000 0.893 24 N CB 1.691 40.034 38.487 -0.239 0.000 1.512 24 N HN 0.753 nan 8.380 nan 0.000 0.497 25 E N 3.200 122.991 120.200 -0.683 0.000 2.072 25 E HA -0.101 4.249 4.350 0.000 0.000 0.191 25 E C 1.173 177.611 176.600 -0.271 0.000 0.985 25 E CA 1.206 57.299 56.400 -0.511 0.000 0.801 25 E CB 0.079 29.767 29.700 -0.020 0.000 0.750 25 E HN 0.681 nan 8.360 nan 0.000 0.452 26 A N 1.482 124.197 122.820 -0.175 0.000 1.883 26 A HA -0.192 4.128 4.320 0.000 0.000 0.217 26 A C 2.250 179.792 177.584 -0.070 0.000 1.186 26 A CA 1.517 53.503 52.037 -0.085 0.000 0.624 26 A CB -0.774 18.187 19.000 -0.065 0.000 0.822 26 A HN 0.348 nan 8.150 nan 0.000 0.444 27 L N 0.335 121.476 121.223 -0.138 0.000 2.079 27 L HA -0.132 4.209 4.340 0.000 0.000 0.210 27 L C 2.322 179.125 176.870 -0.111 0.000 1.081 27 L CA 2.535 57.304 54.840 -0.118 0.000 0.752 27 L CB -0.324 41.653 42.059 -0.138 0.000 0.896 27 L HN 0.417 nan 8.230 nan 0.000 0.433 28 V N -4.984 114.831 119.914 -0.166 0.000 3.650 28 V HA 0.020 4.140 4.120 0.000 0.000 0.271 28 V C 2.328 178.394 176.094 -0.046 0.000 1.281 28 V CA 0.805 63.022 62.300 -0.137 0.000 1.120 28 V CB -0.978 30.722 31.823 -0.205 0.000 0.856 28 V HN 0.492 nan 8.190 nan 0.000 0.443 29 H N 1.290 120.299 119.070 -0.100 0.000 2.387 29 H HA -0.112 4.444 4.556 0.000 0.000 0.299 29 H C 2.237 177.548 175.328 -0.029 0.000 1.090 29 H CA 2.523 58.541 56.048 -0.050 0.000 1.332 29 H CB 0.046 29.780 29.762 -0.046 0.000 1.386 29 H HN 0.621 nan 8.280 nan 0.000 0.516 30 Q N -0.349 119.398 119.800 -0.089 0.000 2.123 30 Q HA -0.071 4.269 4.340 0.000 0.000 0.199 30 Q C 2.170 178.130 176.000 -0.067 0.000 0.966 30 Q CA 1.382 57.133 55.803 -0.088 0.000 0.845 30 Q CB 0.152 28.875 28.738 -0.024 0.000 0.907 30 Q HN 0.382 nan 8.270 nan 0.000 0.439 31 V N 0.844 120.727 119.914 -0.050 0.000 2.392 31 V HA -0.203 3.917 4.120 0.000 0.000 0.249 31 V C 2.100 178.211 176.094 0.028 0.000 1.059 31 V CA 1.741 64.038 62.300 -0.004 0.000 1.051 31 V CB -0.262 31.527 31.823 -0.056 0.000 0.658 31 V HN 0.550 nan 8.190 nan 0.000 0.455 32 V N -1.234 118.656 119.914 -0.041 0.000 3.542 32 V HA 0.243 4.363 4.120 0.000 0.000 0.296 32 V C 1.359 177.433 176.094 -0.035 0.000 1.364 32 V CA 0.767 63.053 62.300 -0.023 0.000 1.118 32 V CB 0.277 32.068 31.823 -0.054 0.000 0.972 32 V HN 0.392 nan 8.190 nan 0.000 0.430 33 V N -3.256 116.612 119.914 -0.078 0.000 3.276 33 V HA 0.788 4.908 4.120 0.000 0.000 0.319 33 V C 1.432 177.512 176.094 -0.024 0.000 1.427 33 V CA 0.864 63.112 62.300 -0.087 0.000 1.102 33 V CB 0.078 31.787 31.823 -0.190 0.000 1.020 33 V HN 0.389 nan 8.190 nan 0.000 0.456 34 A N -1.311 121.532 122.820 0.039 0.000 2.456 34 A HA 0.449 4.769 4.320 0.000 0.000 0.237 34 A C 1.294 178.928 177.584 0.083 0.000 1.217 34 A CA 0.168 52.236 52.037 0.051 0.000 0.962 34 A CB 0.048 19.087 19.000 0.064 0.000 1.079 34 A HN 0.508 nan 8.150 nan 0.000 0.536 35 Y N -1.018 119.278 120.300 -0.007 0.000 2.467 35 Y HA 0.374 4.924 4.550 0.000 0.000 0.250 35 Y C 2.099 177.990 175.900 -0.014 0.000 1.155 35 Y CA 0.530 58.633 58.100 0.006 0.000 1.249 35 Y CB 0.615 39.083 38.460 0.013 0.000 1.146 35 Y HN 0.353 nan 8.280 nan 0.000 0.524 36 A N -0.247 122.631 122.820 0.095 0.000 2.147 36 A HA 0.502 4.822 4.320 0.000 0.000 0.211 36 A C 1.244 178.797 177.584 -0.051 0.000 1.160 36 A CA 0.508 52.551 52.037 0.011 0.000 0.781 36 A CB -0.304 18.682 19.000 -0.023 0.000 0.842 36 A HN 0.167 nan 8.150 nan 0.000 0.475 37 A N -1.523 121.282 122.820 -0.024 0.000 2.304 37 A HA 0.531 4.851 4.320 0.000 0.000 0.301 37 A C 1.294 178.899 177.584 0.034 0.000 1.132 37 A CA 0.198 52.229 52.037 -0.011 0.000 0.819 37 A CB -0.022 19.027 19.000 0.082 0.000 1.094 37 A HN 1.800 nan 8.150 nan 0.000 0.492 38 G N -0.317 108.576 108.800 0.154 0.000 2.141 38 G HA2 0.182 4.142 3.960 0.000 0.000 0.242 38 G HA3 0.182 4.142 3.960 0.000 0.000 0.242 38 G C 0.464 175.398 174.900 0.058 0.000 0.982 38 G CA 0.587 45.744 45.100 0.095 0.000 0.662 38 G HN 2.246 nan 8.290 nan 0.000 0.527 39 A N -0.650 122.203 122.820 0.055 0.000 2.579 39 A HA 0.752 5.072 4.320 0.000 0.000 0.254 39 A C 0.225 177.807 177.584 -0.002 0.000 0.873 39 A CA 0.944 52.998 52.037 0.027 0.000 1.106 39 A CB 0.538 19.560 19.000 0.037 0.000 1.222 39 A HN 0.900 nan 8.150 nan 0.000 0.470 40 R N -0.093 120.420 120.500 0.021 0.000 2.663 40 R HA 0.507 4.847 4.340 0.000 0.000 0.267 40 R C -1.785 174.592 176.300 0.129 0.000 1.038 40 R CA -0.330 55.753 56.100 -0.027 0.000 0.886 40 R CB 1.193 31.305 30.300 -0.313 0.000 1.249 40 R HN 0.328 nan 8.270 nan 0.000 0.463 41 Q N 1.344 121.200 119.800 0.093 0.000 2.325 41 Q HA 0.358 4.698 4.340 0.000 0.000 0.270 41 Q C 0.039 176.098 176.000 0.099 0.000 1.020 41 Q CA -0.267 55.600 55.803 0.106 0.000 0.785 41 Q CB 1.863 30.633 28.738 0.053 0.000 1.259 41 Q HN 0.926 nan 8.270 nan 0.000 0.452 42 G N 2.035 110.917 108.800 0.136 0.000 2.880 42 G HA2 -0.050 3.910 3.960 0.000 0.000 0.209 42 G HA3 -0.050 3.910 3.960 0.000 0.000 0.209 42 G C 0.486 175.420 174.900 0.058 0.000 1.157 42 G CA 0.464 45.634 45.100 0.115 0.000 0.779 42 G HN 0.679 nan 8.290 nan 0.000 0.539 43 T N -1.083 113.496 114.554 0.042 0.000 2.906 43 T HA 0.503 4.854 4.350 0.000 0.000 0.320 43 T C 0.441 175.154 174.700 0.021 0.000 1.088 43 T CA -0.053 62.064 62.100 0.027 0.000 1.120 43 T CB 1.907 70.788 68.868 0.021 0.000 1.000 43 T HN 0.333 nan 8.240 nan 0.000 0.550 44 R N 0.952 121.463 120.500 0.019 0.000 3.467 44 R HA 0.788 5.128 4.340 0.000 0.000 0.202 44 R C -1.435 174.875 176.300 0.018 0.000 1.167 44 R CA -0.940 55.170 56.100 0.016 0.000 0.808 44 R CB 0.942 31.251 30.300 0.015 0.000 1.357 44 R HN 0.877 nan 8.270 nan 0.000 0.429 45 A N 1.302 124.134 122.820 0.021 0.000 2.401 45 A HA 0.360 4.680 4.320 0.000 0.000 0.313 45 A C -1.785 175.817 177.584 0.031 0.000 1.013 45 A CA -0.610 51.441 52.037 0.023 0.000 1.034 45 A CB 0.756 19.766 19.000 0.017 0.000 1.324 45 A HN 0.627 nan 8.150 nan 0.000 0.366 46 Q N 1.015 120.839 119.800 0.039 0.000 2.993 46 Q HA 0.428 4.768 4.340 0.000 0.000 0.225 46 Q C -1.733 174.301 176.000 0.057 0.000 0.998 46 Q CA -0.786 55.051 55.803 0.057 0.000 0.912 46 Q CB 0.061 28.850 28.738 0.084 0.000 2.199 46 Q HN 1.287 nan 8.270 nan 0.000 0.560 47 K N -0.007 120.426 120.400 0.056 0.000 2.568 47 K HA 0.569 4.889 4.320 0.000 0.000 0.273 47 K C -0.915 175.702 176.600 0.028 0.000 0.951 47 K CA -0.759 55.552 56.287 0.040 0.000 0.854 47 K CB 1.694 34.207 32.500 0.021 0.000 1.424 47 K HN 0.592 nan 8.250 nan 0.000 0.427 48 T N 1.565 116.123 114.554 0.006 0.000 2.882 48 T HA -0.141 4.209 4.350 0.000 0.000 0.330 48 T C 1.429 176.106 174.700 -0.038 0.000 1.075 48 T CA 0.639 62.721 62.100 -0.030 0.000 1.129 48 T CB 0.162 69.011 68.868 -0.033 0.000 1.071 48 T HN 0.798 nan 8.240 nan 0.000 0.531 49 R N 1.299 121.762 120.500 -0.062 0.000 2.148 49 R HA 0.035 4.375 4.340 0.000 0.000 0.227 49 R C 2.337 178.602 176.300 -0.058 0.000 1.103 49 R CA 1.247 57.311 56.100 -0.061 0.000 0.983 49 R CB -0.539 29.716 30.300 -0.075 0.000 0.874 49 R HN 0.616 nan 8.270 nan 0.000 0.451 50 A N 1.616 124.404 122.820 -0.052 0.000 1.969 50 A HA -0.107 4.213 4.320 0.000 0.000 0.218 50 A C 1.595 179.158 177.584 -0.036 0.000 1.169 50 A CA 1.279 53.289 52.037 -0.045 0.000 0.635 50 A CB -0.117 18.860 19.000 -0.039 0.000 0.810 50 A HN 0.523 nan 8.150 nan 0.000 0.445 51 E N -0.149 120.034 120.200 -0.029 0.000 2.460 51 E HA 0.124 4.474 4.350 0.000 0.000 0.200 51 E C 0.231 176.820 176.600 -0.018 0.000 1.011 51 E CA 0.118 56.506 56.400 -0.020 0.000 0.912 51 E CB 0.366 30.059 29.700 -0.012 0.000 0.953 51 E HN 0.541 nan 8.360 nan 0.000 0.494 52 V N 0.706 120.607 119.914 -0.023 0.000 2.715 52 V HA 0.129 4.249 4.120 0.000 0.000 0.299 52 V C 0.487 176.563 176.094 -0.030 0.000 1.054 52 V CA -0.698 61.589 62.300 -0.022 0.000 1.077 52 V CB 0.913 32.723 31.823 -0.022 0.000 0.972 52 V HN -0.094 nan 8.190 nan 0.000 0.484 53 T N 3.460 117.999 114.554 -0.025 0.000 2.855 53 T HA 0.578 4.928 4.350 0.000 0.000 0.314 53 T C 0.615 175.290 174.700 -0.042 0.000 1.077 53 T CA 0.798 62.882 62.100 -0.027 0.000 1.095 53 T CB 0.653 69.511 68.868 -0.017 0.000 0.987 53 T HN 2.049 nan 8.240 nan 0.000 0.546 54 G N 0.204 108.977 108.800 -0.046 0.000 2.373 54 G HA2 0.281 4.242 3.960 0.000 0.000 0.634 54 G HA3 0.281 4.242 3.960 0.000 0.000 0.634 54 G C -0.627 174.233 174.900 -0.067 0.000 1.267 54 G CA -0.205 44.855 45.100 -0.068 0.000 1.008 54 G HN 0.888 nan 8.290 nan 0.000 0.497 55 S N -2.149 113.498 115.700 -0.088 0.000 2.661 55 S HA 0.699 5.169 4.470 0.000 0.000 0.285 55 S C 1.271 175.808 174.600 -0.106 0.000 1.138 55 S CA 0.783 58.941 58.200 -0.070 0.000 0.855 55 S CB 1.372 64.554 63.200 -0.030 0.000 1.136 55 S HN 2.086 nan 8.310 nan 0.000 0.484 56 G N 0.918 109.673 108.800 -0.075 0.000 2.679 56 G HA2 0.064 4.025 3.960 0.000 0.000 0.212 56 G HA3 0.064 4.025 3.960 0.000 0.000 0.212 56 G C 0.271 175.085 174.900 -0.145 0.000 1.137 56 G CA 0.255 45.296 45.100 -0.098 0.000 0.787 56 G HN 0.597 nan 8.290 nan 0.000 0.534 57 K N 0.501 120.823 120.400 -0.131 0.000 2.508 57 K HA 0.175 4.495 4.320 0.000 0.000 0.273 57 K C 0.115 176.407 176.600 -0.513 0.000 0.964 57 K CA 0.780 56.923 56.287 -0.241 0.000 0.948 57 K CB 0.286 32.779 32.500 -0.010 0.000 0.917 57 K HN 0.417 nan 8.250 nan 0.000 0.512 58 K N 0.576 120.395 120.400 -0.968 0.000 2.523 58 K HA 0.342 4.662 4.320 0.000 0.000 0.257 58 K C -3.074 172.843 176.600 -1.137 0.000 0.932 58 K CA -2.380 53.399 56.287 -0.846 0.000 0.812 58 K CB 1.654 33.766 32.500 -0.647 0.000 1.326 58 K HN 0.091 nan 8.250 nan 0.000 0.433 59 P HA -0.131 nan 4.420 nan 0.000 0.253 59 P C -1.081 176.052 177.300 -0.278 0.000 1.159 59 P CA 0.408 63.335 63.100 -0.289 0.000 0.779 59 P CB -0.039 31.682 31.700 0.036 0.000 0.745 60 W N 4.714 126.039 121.300 0.042 0.000 2.158 60 W HA 0.244 4.904 4.660 -0.000 0.000 0.339 60 W C 1.021 177.558 176.519 0.030 0.000 1.294 60 W CA 0.097 57.457 57.345 0.026 0.000 1.231 60 W CB 0.128 29.598 29.460 0.017 0.000 1.143 60 W HN 0.397 nan 8.180 nan 0.000 0.571 61 R N 0.952 121.619 120.500 0.278 0.000 1.024 61 R HA -0.226 4.114 4.340 0.000 0.000 0.429 61 R C 0.758 177.110 176.300 0.086 0.000 1.365 61 R CA 0.554 56.751 56.100 0.162 0.000 1.302 61 R CB -0.573 29.808 30.300 0.136 0.000 3.631 61 R HN 0.693 nan 8.270 nan 0.000 0.508 62 Q N 2.243 122.082 119.800 0.065 0.000 2.317 62 Q HA 0.183 4.523 4.340 0.000 0.000 0.220 62 Q C -0.169 175.855 176.000 0.040 0.000 0.873 62 Q CA 0.919 56.748 55.803 0.043 0.000 0.936 62 Q CB 0.735 29.492 28.738 0.031 0.000 1.105 62 Q HN 0.490 nan 8.270 nan 0.000 0.520 63 K N -1.243 119.184 120.400 0.045 0.000 2.464 63 K HA 0.509 4.829 4.320 0.000 0.000 0.253 63 K C -0.427 176.198 176.600 0.041 0.000 0.933 63 K CA 0.147 56.456 56.287 0.037 0.000 0.801 63 K CB 1.420 33.938 32.500 0.029 0.000 1.271 63 K HN 0.120 nan 8.250 nan 0.000 0.430 64 G N 1.008 109.828 108.800 0.034 0.000 2.144 64 G HA2 -0.196 3.764 3.960 0.000 0.000 0.218 64 G HA3 -0.196 3.764 3.960 0.000 0.000 0.218 64 G C -0.246 174.677 174.900 0.038 0.000 0.988 64 G CA 0.289 45.410 45.100 0.034 0.000 0.659 64 G HN 0.659 nan 8.290 nan 0.000 0.522 65 T N -1.199 113.378 114.554 0.039 0.000 2.893 65 T HA 0.615 4.965 4.350 0.000 0.000 0.293 65 T C 1.437 176.154 174.700 0.029 0.000 1.027 65 T CA 0.735 62.861 62.100 0.042 0.000 0.988 65 T CB 1.263 70.165 68.868 0.057 0.000 1.043 65 T HN 0.868 nan 8.240 nan 0.000 0.461 66 G N 3.358 112.173 108.800 0.026 0.000 2.494 66 G HA2 0.100 4.060 3.960 0.000 0.000 0.216 66 G HA3 0.100 4.060 3.960 0.000 0.000 0.216 66 G C 0.687 175.591 174.900 0.007 0.000 1.140 66 G CA 0.213 45.322 45.100 0.015 0.000 0.801 66 G HN 0.709 nan 8.290 nan 0.000 0.536 67 R N 0.382 120.888 120.500 0.009 0.000 2.524 67 R HA 0.777 5.117 4.340 0.000 0.000 0.236 67 R C 0.436 176.734 176.300 -0.003 0.000 1.240 67 R CA -0.367 55.729 56.100 -0.007 0.000 1.111 67 R CB -0.545 29.746 30.300 -0.016 0.000 1.436 67 R HN 0.026 nan 8.270 nan 0.000 0.573 68 A N 0.338 123.146 122.820 -0.019 0.000 2.429 68 A HA 0.145 4.465 4.320 0.000 0.000 0.242 68 A C 0.870 178.469 177.584 0.024 0.000 1.088 68 A CA -0.060 51.972 52.037 -0.008 0.000 0.784 68 A CB 0.027 19.004 19.000 -0.038 0.000 1.038 68 A HN 0.707 nan 8.150 nan 0.000 0.501 69 R N 0.413 120.931 120.500 0.031 0.000 2.075 69 R HA 0.028 4.369 4.340 0.000 0.000 0.232 69 R C 0.262 176.594 176.300 0.054 0.000 1.126 69 R CA 1.155 57.278 56.100 0.038 0.000 0.963 69 R CB -0.539 29.779 30.300 0.029 0.000 0.858 69 R HN 0.894 nan 8.270 nan 0.000 0.435 70 S N -2.833 112.928 115.700 0.100 0.000 3.662 70 S HA -0.090 4.380 4.470 0.000 0.000 0.787 70 S C 0.450 175.057 174.600 0.013 0.000 1.315 70 S CA 0.388 58.677 58.200 0.149 0.000 1.186 70 S CB -0.717 62.591 63.200 0.180 0.000 0.500 70 S HN 0.676 nan 8.310 nan 0.000 0.528 71 G N -0.806 107.952 108.800 -0.070 0.000 4.469 71 G HA2 0.441 4.401 3.960 0.000 0.000 0.183 71 G HA3 0.441 4.401 3.960 0.000 0.000 0.183 71 G C -0.310 174.465 174.900 -0.208 0.000 0.797 71 G CA 1.017 46.038 45.100 -0.132 0.000 0.770 71 G HN 1.326 nan 8.290 nan 0.000 0.484 72 S N -0.698 114.820 115.700 -0.302 0.000 2.579 72 S HA 0.538 5.008 4.470 0.000 0.000 0.272 72 S C 0.412 174.545 174.600 -0.777 0.000 1.141 72 S CA -0.420 57.525 58.200 -0.425 0.000 0.843 72 S CB 1.547 64.566 63.200 -0.303 0.000 1.122 72 S HN 0.243 nan 8.310 nan 0.000 0.468 73 I N 2.694 122.789 120.570 -0.792 0.000 2.439 73 I HA 0.127 4.297 4.170 0.000 0.000 0.251 73 I C 1.470 176.917 176.117 -1.118 0.000 1.139 73 I CA 1.484 62.120 61.300 -1.107 0.000 1.438 73 I CB -0.095 37.540 38.000 -0.608 0.000 1.085 73 I HN 0.731 nan 8.210 nan 0.000 0.427 74 K N -0.153 119.891 120.400 -0.594 0.000 3.101 74 K HA 0.362 4.682 4.320 0.000 0.000 0.229 74 K C -0.200 176.267 176.600 -0.222 0.000 1.232 74 K CA -0.251 55.832 56.287 -0.341 0.000 1.210 74 K CB -0.094 32.280 32.500 -0.211 0.000 1.284 74 K HN 0.010 nan 8.250 nan 0.000 0.448 75 S N 2.068 117.639 115.700 -0.214 0.000 2.601 75 S HA 0.157 4.627 4.470 0.000 0.000 0.271 75 S C -1.822 172.826 174.600 0.080 0.000 1.305 75 S CA -1.250 56.938 58.200 -0.021 0.000 1.022 75 S CB 1.207 64.468 63.200 0.101 0.000 0.940 75 S HN 0.185 nan 8.310 nan 0.000 0.525 76 P HA -0.007 nan 4.420 nan 0.000 0.230 76 P C 1.061 178.427 177.300 0.111 0.000 1.158 76 P CA 0.626 63.766 63.100 0.067 0.000 0.769 76 P CB -0.237 31.468 31.700 0.007 0.000 0.807 77 I N -7.345 113.315 120.570 0.149 0.000 3.578 77 I HA 0.121 4.291 4.170 0.000 0.000 0.295 77 I C 0.972 177.183 176.117 0.157 0.000 1.280 77 I CA -0.019 61.354 61.300 0.121 0.000 1.347 77 I CB -0.314 37.734 38.000 0.080 0.000 1.051 77 I HN -0.163 nan 8.210 nan 0.000 0.460 78 W N 3.273 124.562 121.300 -0.018 0.000 2.166 78 W HA 0.233 4.893 4.660 -0.000 0.000 0.364 78 W C 0.960 177.474 176.519 -0.008 0.000 1.344 78 W CA -0.331 57.004 57.345 -0.018 0.000 1.471 78 W CB 1.084 30.527 29.460 -0.028 0.000 1.220 78 W HN 0.148 nan 8.180 nan 0.000 0.666 79 R N -0.795 119.905 120.500 0.332 0.000 2.437 79 R HA 0.187 4.527 4.340 0.000 0.000 0.257 79 R C 0.100 176.515 176.300 0.191 0.000 0.927 79 R CA 0.016 56.231 56.100 0.191 0.000 1.078 79 R CB -0.311 30.057 30.300 0.112 0.000 1.161 79 R HN 0.024 nan 8.270 nan 0.000 0.529 80 S N 1.400 117.261 115.700 0.268 0.000 2.912 80 S HA 0.599 5.069 4.470 0.000 0.000 0.184 80 S C 0.194 174.768 174.600 -0.044 0.000 1.390 80 S CA -0.138 58.124 58.200 0.102 0.000 1.088 80 S CB 0.516 63.776 63.200 0.099 0.000 1.284 80 S HN 0.758 nan 8.310 nan 0.000 0.502 81 G N 0.580 109.381 108.800 0.001 0.000 2.795 81 G HA2 0.372 4.332 3.960 0.000 0.000 0.664 81 G HA3 0.372 4.332 3.960 0.000 0.000 0.664 81 G C 0.077 174.977 174.900 0.000 0.000 1.381 81 G CA -0.486 44.599 45.100 -0.025 0.000 0.853 81 G HN 1.507 nan 8.290 nan 0.000 0.545 82 G N -2.470 106.321 108.800 -0.015 0.000 2.295 82 G HA2 0.504 4.464 3.960 0.000 0.000 0.195 82 G HA3 0.504 4.464 3.960 0.000 0.000 0.195 82 G C 0.400 175.302 174.900 0.003 0.000 1.269 82 G CA 1.169 46.268 45.100 -0.001 0.000 1.170 82 G HN 2.725 nan 8.290 nan 0.000 0.511 83 V N -0.841 119.084 119.914 0.019 0.000 3.418 83 V HA -0.124 3.996 4.120 0.000 0.000 0.479 83 V C 1.535 177.603 176.094 -0.044 0.000 0.682 83 V CA 2.309 64.635 62.300 0.043 0.000 2.011 83 V CB -1.476 30.394 31.823 0.079 0.000 2.457 83 V HN 2.529 nan 8.190 nan 0.000 0.501 84 T N 1.038 115.466 114.554 -0.211 0.000 3.107 84 T HA 0.352 4.702 4.350 0.000 0.000 0.249 84 T C 0.116 174.593 174.700 -0.372 0.000 1.096 84 T CA 0.486 62.341 62.100 -0.409 0.000 1.012 84 T CB -0.030 68.419 68.868 -0.698 0.000 0.977 84 T HN 0.427 nan 8.240 nan 0.000 0.527 85 F N 1.296 121.249 119.950 0.005 0.000 2.557 85 F HA 0.808 5.335 4.527 0.000 0.000 0.336 85 F C 0.385 176.188 175.800 0.005 0.000 1.058 85 F CA -1.436 56.567 58.000 0.005 0.000 0.988 85 F CB 1.532 40.537 39.000 0.008 0.000 1.275 85 F HN 0.138 nan 8.300 nan 0.000 0.488 86 A N 0.276 123.231 122.820 0.223 0.000 2.515 86 A HA 0.910 5.230 4.320 0.000 0.000 0.296 86 A C -1.693 175.939 177.584 0.080 0.000 1.094 86 A CA -0.702 51.404 52.037 0.114 0.000 0.718 86 A CB 1.317 20.365 19.000 0.080 0.000 1.307 86 A HN 1.027 nan 8.150 nan 0.000 0.408 87 A N 1.378 124.229 122.820 0.052 0.000 2.311 87 A HA 0.812 5.133 4.320 0.000 0.000 0.306 87 A C -0.117 177.484 177.584 0.028 0.000 1.189 87 A CA -0.511 51.549 52.037 0.038 0.000 0.791 87 A CB 0.487 19.506 19.000 0.031 0.000 1.172 87 A HN 1.361 nan 8.150 nan 0.000 0.481 88 R N 1.918 122.433 120.500 0.024 0.000 2.716 88 R HA 0.686 5.026 4.340 0.000 0.000 0.271 88 R C -3.372 172.936 176.300 0.014 0.000 1.028 88 R CA -1.608 54.502 56.100 0.016 0.000 0.883 88 R CB 1.353 31.662 30.300 0.015 0.000 1.250 88 R HN 0.379 nan 8.270 nan 0.000 0.465 89 P HA 0.144 nan 4.420 nan 0.000 0.279 89 P C -1.032 176.257 177.300 -0.019 0.000 1.239 89 P CA -0.307 62.792 63.100 -0.002 0.000 0.789 89 P CB 1.201 32.894 31.700 -0.012 0.000 0.933 90 Q N 1.246 121.033 119.800 -0.022 0.000 2.180 90 Q HA 0.360 4.700 4.340 0.000 0.000 0.241 90 Q C -0.606 175.306 176.000 -0.147 0.000 0.970 90 Q CA -0.340 55.447 55.803 -0.027 0.000 0.919 90 Q CB 0.732 29.514 28.738 0.073 0.000 1.222 90 Q HN 0.397 nan 8.270 nan 0.000 0.482 91 D N 1.101 121.437 120.400 -0.106 0.000 2.373 91 D HA 0.257 4.897 4.640 0.000 0.000 0.227 91 D C 0.017 176.267 176.300 -0.084 0.000 1.091 91 D CA -0.096 53.824 54.000 -0.133 0.000 0.840 91 D CB 0.304 41.071 40.800 -0.056 0.000 1.060 91 D HN 0.560 nan 8.370 nan 0.000 0.502 92 H N -1.641 117.421 119.070 -0.014 0.000 3.234 92 H HA 0.331 4.887 4.556 0.000 0.000 0.253 92 H C -0.666 174.650 175.328 -0.020 0.000 1.171 92 H CA -0.544 55.495 56.048 -0.015 0.000 0.990 92 H CB -0.446 29.307 29.762 -0.015 0.000 2.344 92 H HN -0.021 nan 8.280 nan 0.000 0.713 93 S N 2.026 117.707 115.700 -0.031 0.000 2.537 93 S HA 0.331 4.801 4.470 0.000 0.000 0.275 93 S C -0.136 174.473 174.600 0.015 0.000 1.272 93 S CA -0.756 57.447 58.200 0.004 0.000 1.050 93 S CB 1.168 64.329 63.200 -0.064 0.000 0.961 93 S HN 0.337 nan 8.310 nan 0.000 0.496 94 Q N 1.826 121.640 119.800 0.024 0.000 2.195 94 Q HA 0.368 4.708 4.340 0.000 0.000 0.250 94 Q C 0.791 176.794 176.000 0.005 0.000 0.988 94 Q CA -0.558 55.255 55.803 0.016 0.000 0.911 94 Q CB 1.258 30.009 28.738 0.022 0.000 1.258 94 Q HN 0.671 nan 8.270 nan 0.000 0.475 95 K N 0.324 120.728 120.400 0.007 0.000 2.240 95 K HA 0.023 4.343 4.320 0.000 0.000 0.202 95 K C 1.059 177.669 176.600 0.016 0.000 1.053 95 K CA 1.118 57.407 56.287 0.004 0.000 0.973 95 K CB 0.110 32.611 32.500 0.002 0.000 0.924 95 K HN 0.525 nan 8.250 nan 0.000 0.477 96 V N -0.643 119.285 119.914 0.024 0.000 0.691 96 V HA -0.348 3.772 4.120 0.000 0.000 0.092 96 V C -0.694 175.422 176.094 0.036 0.000 0.772 96 V CA 1.115 63.435 62.300 0.035 0.000 3.097 96 V CB -1.414 30.441 31.823 0.052 0.000 0.183 96 V HN 0.573 nan 8.190 nan 0.000 0.070 97 N N -0.434 118.299 118.700 0.056 0.000 2.494 97 N HA 0.500 5.240 4.740 0.000 0.000 0.270 97 N C -0.425 175.141 175.510 0.093 0.000 1.285 97 N CA -0.278 52.804 53.050 0.053 0.000 0.812 97 N CB 2.028 40.540 38.487 0.041 0.000 1.557 97 N HN 0.750 nan 8.380 nan 0.000 0.487 98 K N 0.669 121.113 120.400 0.072 0.000 2.410 98 K HA 0.181 4.501 4.320 0.000 0.000 0.200 98 K C 0.155 176.819 176.600 0.107 0.000 1.023 98 K CA 0.414 56.752 56.287 0.085 0.000 1.149 98 K CB 0.425 32.925 32.500 -0.001 0.000 0.859 98 K HN 0.200 nan 8.250 nan 0.000 0.514 99 K N -0.451 120.004 120.400 0.091 0.000 2.477 99 K HA 0.297 4.617 4.320 0.000 0.000 0.208 99 K C 1.168 177.807 176.600 0.064 0.000 1.117 99 K CA 0.078 56.409 56.287 0.073 0.000 1.039 99 K CB 0.652 33.176 32.500 0.039 0.000 0.937 99 K HN -0.026 nan 8.250 nan 0.000 0.570 100 M N -0.711 118.932 119.600 0.073 0.000 2.465 100 M HA 0.102 4.582 4.480 0.000 0.000 0.249 100 M C 1.122 177.451 176.300 0.048 0.000 1.130 100 M CA 0.576 55.901 55.300 0.043 0.000 1.067 100 M CB 0.159 32.780 32.600 0.036 0.000 1.394 100 M HN 0.156 nan 8.290 nan 0.000 0.483 101 Y N 1.416 121.722 120.300 0.009 0.000 2.163 101 Y HA -0.024 4.526 4.550 0.000 0.000 0.288 101 Y C 0.968 176.874 175.900 0.009 0.000 1.136 101 Y CA 1.214 59.325 58.100 0.018 0.000 1.147 101 Y CB 0.344 38.819 38.460 0.026 0.000 0.987 101 Y HN -0.068 nan 8.280 nan 0.000 0.509 102 R N 0.252 120.870 120.500 0.197 0.000 2.539 102 R HA 0.267 4.607 4.340 0.000 0.000 0.275 102 R C 1.140 177.437 176.300 -0.005 0.000 1.077 102 R CA 0.454 56.615 56.100 0.103 0.000 1.097 102 R CB -0.190 30.179 30.300 0.116 0.000 1.018 102 R HN 0.609 nan 8.270 nan 0.000 0.483 103 G N 0.131 108.908 108.800 -0.039 0.000 2.176 103 G HA2 -0.329 3.631 3.960 0.000 0.000 0.253 103 G HA3 -0.329 3.631 3.960 0.000 0.000 0.253 103 G C 0.623 175.478 174.900 -0.075 0.000 0.979 103 G CA 0.460 45.530 45.100 -0.050 0.000 0.641 103 G HN 0.711 nan 8.290 nan 0.000 0.530 104 A N -1.095 121.653 122.820 -0.121 0.000 2.108 104 A HA 0.689 5.009 4.320 0.000 0.000 0.206 104 A C 2.037 179.533 177.584 -0.146 0.000 1.212 104 A CA 1.514 53.462 52.037 -0.149 0.000 0.843 104 A CB -0.017 18.867 19.000 -0.194 0.000 0.902 104 A HN 0.599 nan 8.150 nan 0.000 0.477 105 L N 0.013 121.131 121.223 -0.175 0.000 2.270 105 L HA 0.102 4.442 4.340 0.000 0.000 0.210 105 L C 2.002 178.835 176.870 -0.062 0.000 1.104 105 L CA 1.400 56.163 54.840 -0.128 0.000 0.804 105 L CB -0.180 41.798 42.059 -0.135 0.000 0.937 105 L HN 0.235 nan 8.230 nan 0.000 0.450 106 K N -1.212 119.147 120.400 -0.069 0.000 2.366 106 K HA 0.030 4.350 4.320 0.000 0.000 0.198 106 K C 2.102 178.688 176.600 -0.024 0.000 1.044 106 K CA 0.751 56.990 56.287 -0.080 0.000 0.973 106 K CB 0.021 32.462 32.500 -0.098 0.000 0.767 106 K HN 0.176 nan 8.250 nan 0.000 0.475 107 S N 1.704 117.417 115.700 0.021 0.000 2.345 107 S HA -0.133 4.337 4.470 0.000 0.000 0.220 107 S C 2.007 176.747 174.600 0.233 0.000 1.031 107 S CA 1.534 59.825 58.200 0.151 0.000 0.996 107 S CB -0.208 63.045 63.200 0.088 0.000 0.882 107 S HN 0.363 nan 8.310 nan 0.000 0.445 108 I N 0.230 120.896 120.570 0.161 0.000 2.876 108 I HA 0.152 4.322 4.170 0.000 0.000 0.264 108 I C 1.696 177.875 176.117 0.103 0.000 1.204 108 I CA 0.772 62.167 61.300 0.159 0.000 1.485 108 I CB -0.844 37.226 38.000 0.116 0.000 1.103 108 I HN 0.113 nan 8.210 nan 0.000 0.446 109 L N 0.247 121.522 121.223 0.087 0.000 1.961 109 L HA -0.114 4.227 4.340 0.000 0.000 0.210 109 L C 2.228 179.233 176.870 0.226 0.000 1.072 109 L CA 1.775 56.686 54.840 0.118 0.000 0.749 109 L CB -0.718 41.369 42.059 0.048 0.000 0.889 109 L HN 0.313 nan 8.230 nan 0.000 0.432 110 S N -0.871 114.960 115.700 0.217 0.000 2.942 110 S HA -0.019 4.451 4.470 0.000 0.000 0.244 110 S C 1.144 175.849 174.600 0.174 0.000 1.011 110 S CA 0.202 58.605 58.200 0.337 0.000 1.102 110 S CB -0.374 62.965 63.200 0.231 0.000 0.812 110 S HN 0.293 nan 8.310 nan 0.000 0.486 111 E N -0.164 120.091 120.200 0.093 0.000 2.441 111 E HA 0.161 4.511 4.350 0.000 0.000 0.207 111 E C 1.707 178.295 176.600 -0.019 0.000 0.803 111 E CA 0.138 56.516 56.400 -0.038 0.000 1.240 111 E CB -0.339 29.250 29.700 -0.185 0.000 1.233 111 E HN 0.412 nan 8.360 nan 0.000 0.590 112 L N 1.197 122.439 121.223 0.031 0.000 2.012 112 L HA -0.177 4.163 4.340 0.000 0.000 0.210 112 L C 2.531 179.404 176.870 0.005 0.000 1.073 112 L CA 1.156 56.012 54.840 0.025 0.000 0.748 112 L CB -0.636 41.454 42.059 0.051 0.000 0.891 112 L HN -0.030 nan 8.230 nan 0.000 0.431 113 V N -0.505 119.419 119.914 0.016 0.000 2.295 113 V HA -0.237 3.883 4.120 0.000 0.000 0.246 113 V C 2.607 178.647 176.094 -0.090 0.000 1.049 113 V CA 1.554 63.803 62.300 -0.084 0.000 1.024 113 V CB -0.666 31.016 31.823 -0.236 0.000 0.648 113 V HN 0.418 nan 8.190 nan 0.000 0.447 114 R N 0.189 120.660 120.500 -0.048 0.000 2.241 114 R HA -0.101 4.239 4.340 0.000 0.000 0.224 114 R C 1.553 177.817 176.300 -0.061 0.000 1.101 114 R CA 0.971 57.036 56.100 -0.058 0.000 0.995 114 R CB -0.377 29.894 30.300 -0.049 0.000 0.870 114 R HN 0.629 nan 8.270 nan 0.000 0.463 115 Q N 0.313 120.081 119.800 -0.055 0.000 2.155 115 Q HA 0.093 4.433 4.340 0.000 0.000 0.220 115 Q C -0.933 175.044 176.000 -0.038 0.000 0.819 115 Q CA -0.330 55.444 55.803 -0.048 0.000 1.032 115 Q CB 0.891 29.599 28.738 -0.049 0.000 1.151 115 Q HN 0.108 nan 8.270 nan 0.000 0.487 116 D N 1.399 121.772 120.400 -0.044 0.000 2.886 116 D HA -0.223 4.417 4.640 0.000 0.000 0.221 116 D C 0.170 176.457 176.300 -0.022 0.000 1.227 116 D CA 0.877 54.853 54.000 -0.040 0.000 0.746 116 D CB -0.243 40.532 40.800 -0.040 0.000 0.935 116 D HN 0.426 nan 8.370 nan 0.000 0.399 117 R N -0.350 120.141 120.500 -0.014 0.000 2.531 117 R HA 0.208 4.548 4.340 0.000 0.000 0.316 117 R C 0.136 176.441 176.300 0.010 0.000 0.955 117 R CA -0.455 55.647 56.100 0.003 0.000 1.120 117 R CB 0.851 31.157 30.300 0.009 0.000 1.361 117 R HN 0.059 nan 8.270 nan 0.000 0.534 118 L N 1.210 122.432 121.223 -0.001 0.000 2.322 118 L HA 0.585 4.925 4.340 0.000 0.000 0.281 118 L C -1.322 175.546 176.870 -0.004 0.000 1.014 118 L CA -0.852 53.992 54.840 0.006 0.000 0.815 118 L CB 1.680 43.749 42.059 0.017 0.000 1.247 118 L HN -0.101 nan 8.230 nan 0.000 0.421 119 I N 4.503 125.074 120.570 0.003 0.000 2.680 119 I HA 0.412 4.582 4.170 0.000 0.000 0.291 119 I C -1.714 174.402 176.117 -0.001 0.000 1.244 119 I CA -0.485 60.815 61.300 -0.001 0.000 1.042 119 I CB 2.282 40.284 38.000 0.003 0.000 1.277 119 I HN 0.282 nan 8.210 nan 0.000 0.423 120 V N 8.623 128.529 119.914 -0.012 0.000 2.333 120 V HA 0.661 4.781 4.120 0.000 0.000 0.274 120 V C -0.352 175.714 176.094 -0.047 0.000 1.028 120 V CA -0.168 62.115 62.300 -0.029 0.000 0.851 120 V CB 1.278 33.086 31.823 -0.026 0.000 1.000 120 V HN 0.677 nan 8.190 nan 0.000 0.456 121 V N 3.649 123.519 119.914 -0.072 0.000 3.109 121 V HA 0.636 4.756 4.120 0.000 0.000 0.317 121 V C 0.306 176.211 176.094 -0.315 0.000 1.074 121 V CA -0.828 61.403 62.300 -0.116 0.000 1.033 121 V CB 1.212 33.022 31.823 -0.021 0.000 1.111 121 V HN 0.867 nan 8.190 nan 0.000 0.458 122 E N 0.570 120.489 120.200 -0.468 0.000 2.418 122 E HA 0.120 4.470 4.350 0.000 0.000 0.261 122 E C -0.102 175.848 176.600 -1.083 0.000 1.070 122 E CA -0.144 55.894 56.400 -0.604 0.000 0.931 122 E CB 0.475 29.964 29.700 -0.351 0.000 0.954 122 E HN 0.675 nan 8.360 nan 0.000 0.439 123 K N 2.721 122.801 120.400 -0.533 0.000 2.491 123 K HA 0.068 4.388 4.320 0.000 0.000 0.279 123 K C -1.147 175.231 176.600 -0.370 0.000 1.026 123 K CA 0.415 56.460 56.287 -0.404 0.000 1.070 123 K CB -0.031 32.369 32.500 -0.167 0.000 0.887 123 K HN 0.354 nan 8.250 nan 0.000 0.481 124 F N -0.862 119.072 119.950 -0.026 0.000 2.843 124 F HA 0.401 4.928 4.527 0.000 0.000 0.323 124 F C -1.378 174.396 175.800 -0.044 0.000 1.142 124 F CA -1.234 56.747 58.000 -0.032 0.000 0.925 124 F CB 0.580 39.562 39.000 -0.029 0.000 1.277 124 F HN 0.314 nan 8.300 nan 0.000 0.446 125 S N 0.039 115.883 115.700 0.240 0.000 2.588 125 S HA 0.628 5.098 4.470 0.000 0.000 0.269 125 S C -1.462 173.150 174.600 0.021 0.000 1.157 125 S CA -0.813 57.443 58.200 0.093 0.000 0.824 125 S CB 2.225 65.417 63.200 -0.014 0.000 1.126 125 S HN 1.006 nan 8.310 nan 0.000 0.464 126 V N 1.218 121.114 119.914 -0.030 0.000 2.924 126 V HA 0.224 4.344 4.120 0.000 0.000 0.305 126 V C 0.290 176.357 176.094 -0.045 0.000 1.073 126 V CA 0.516 62.787 62.300 -0.049 0.000 1.098 126 V CB 1.165 32.955 31.823 -0.055 0.000 1.000 126 V HN 0.985 nan 8.190 nan 0.000 0.484 127 E N 3.905 124.081 120.200 -0.040 0.000 2.481 127 E HA 0.547 4.897 4.350 0.000 0.000 0.198 127 E C -0.043 176.539 176.600 -0.030 0.000 1.027 127 E CA 0.684 57.065 56.400 -0.032 0.000 0.900 127 E CB 0.884 30.568 29.700 -0.026 0.000 0.993 127 E HN 0.836 nan 8.360 nan 0.000 0.482 128 A N 1.293 124.094 122.820 -0.032 0.000 2.604 128 A HA 0.555 4.875 4.320 0.000 0.000 0.295 128 A C -2.857 174.711 177.584 -0.027 0.000 1.067 128 A CA -1.503 50.519 52.037 -0.026 0.000 0.683 128 A CB 1.271 20.259 19.000 -0.020 0.000 1.281 128 A HN -0.126 nan 8.150 nan 0.000 0.407 129 P HA 0.506 nan 4.420 nan 0.000 0.291 129 P C -1.421 175.872 177.300 -0.011 0.000 1.378 129 P CA -0.224 62.866 63.100 -0.017 0.000 0.853 129 P CB 0.924 32.622 31.700 -0.004 0.000 1.002 130 K N 2.029 122.418 120.400 -0.017 0.000 2.581 130 K HA 0.206 4.527 4.320 0.000 0.000 0.249 130 K C 1.256 177.844 176.600 -0.021 0.000 0.966 130 K CA -0.301 55.975 56.287 -0.017 0.000 0.811 130 K CB 1.845 34.332 32.500 -0.023 0.000 1.223 130 K HN 0.359 nan 8.250 nan 0.000 0.438 131 T N -0.708 113.837 114.554 -0.016 0.000 2.788 131 T HA -0.112 4.238 4.350 0.000 0.000 0.268 131 T C 1.387 176.069 174.700 -0.030 0.000 1.044 131 T CA 0.905 62.992 62.100 -0.022 0.000 1.139 131 T CB 0.104 68.964 68.868 -0.014 0.000 0.867 131 T HN 0.313 nan 8.240 nan 0.000 0.454 132 K N 1.408 121.792 120.400 -0.026 0.000 2.097 132 K HA 0.109 4.430 4.320 0.000 0.000 0.206 132 K C 1.818 178.396 176.600 -0.037 0.000 1.049 132 K CA 0.811 57.081 56.287 -0.028 0.000 0.933 132 K CB -0.492 31.994 32.500 -0.022 0.000 0.717 132 K HN 0.450 nan 8.250 nan 0.000 0.442 133 L N 1.067 122.266 121.223 -0.040 0.000 2.848 133 L HA 0.189 4.529 4.340 0.000 0.000 0.240 133 L C 0.637 177.471 176.870 -0.061 0.000 1.232 133 L CA -0.039 54.770 54.840 -0.053 0.000 1.031 133 L CB 0.074 42.102 42.059 -0.052 0.000 1.338 133 L HN -0.045 nan 8.230 nan 0.000 0.509 134 L N -0.369 120.822 121.223 -0.054 0.000 3.288 134 L HA 0.396 4.736 4.340 0.000 0.000 0.293 134 L C 0.971 177.807 176.870 -0.056 0.000 1.294 134 L CA 0.129 54.935 54.840 -0.056 0.000 1.006 134 L CB 0.655 42.685 42.059 -0.048 0.000 1.407 134 L HN 0.164 nan 8.230 nan 0.000 0.592 135 A N -1.205 121.582 122.820 -0.054 0.000 2.644 135 A HA 0.212 4.532 4.320 0.000 0.000 0.193 135 A C 1.028 178.582 177.584 -0.050 0.000 1.464 135 A CA -0.067 51.940 52.037 -0.049 0.000 1.095 135 A CB 0.398 19.373 19.000 -0.042 0.000 1.405 135 A HN 0.285 nan 8.150 nan 0.000 0.558 136 Q N 0.029 119.795 119.800 -0.057 0.000 2.201 136 Q HA 0.359 4.699 4.340 0.000 0.000 0.236 136 Q C 0.639 176.586 176.000 -0.089 0.000 0.857 136 Q CA 0.284 56.049 55.803 -0.064 0.000 1.025 136 Q CB 0.346 29.051 28.738 -0.056 0.000 1.124 136 Q HN 0.555 nan 8.270 nan 0.000 0.473 137 K N -1.401 118.941 120.400 -0.097 0.000 2.562 137 K HA 0.254 4.574 4.320 0.000 0.000 0.218 137 K C 0.424 176.964 176.600 -0.099 0.000 1.374 137 K CA 0.172 56.377 56.287 -0.135 0.000 0.996 137 K CB 1.042 33.436 32.500 -0.178 0.000 1.127 137 K HN 0.072 nan 8.250 nan 0.000 0.603 138 L N 0.240 121.421 121.223 -0.070 0.000 3.405 138 L HA 0.169 4.509 4.340 0.000 0.000 0.176 138 L C 1.577 178.423 176.870 -0.040 0.000 1.340 138 L CA -0.330 54.480 54.840 -0.050 0.000 0.975 138 L CB -0.382 41.647 42.059 -0.049 0.000 1.509 138 L HN -0.201 nan 8.230 nan 0.000 0.646 139 K N 0.823 121.200 120.400 -0.039 0.000 2.059 139 K HA -0.218 4.102 4.320 0.000 0.000 0.212 139 K C 1.503 178.089 176.600 -0.023 0.000 1.050 139 K CA 1.906 58.176 56.287 -0.028 0.000 0.927 139 K CB -0.733 31.750 32.500 -0.029 0.000 0.714 139 K HN 0.300 nan 8.250 nan 0.000 0.447 140 D N 0.094 120.477 120.400 -0.029 0.000 2.264 140 D HA -0.077 4.563 4.640 0.000 0.000 0.208 140 D C 1.168 177.453 176.300 -0.025 0.000 0.966 140 D CA 0.810 54.795 54.000 -0.026 0.000 0.864 140 D CB -0.062 40.720 40.800 -0.030 0.000 0.933 140 D HN 0.085 nan 8.370 nan 0.000 0.499 141 M N -0.474 119.109 119.600 -0.029 0.000 2.453 141 M HA 0.366 4.846 4.480 0.000 0.000 0.239 141 M C 0.231 176.522 176.300 -0.014 0.000 1.151 141 M CA -0.199 55.085 55.300 -0.026 0.000 0.989 141 M CB 0.119 32.696 32.600 -0.039 0.000 1.548 141 M HN -0.023 nan 8.290 nan 0.000 0.479 142 A N 0.787 123.599 122.820 -0.012 0.000 2.475 142 A HA -0.107 4.213 4.320 0.000 0.000 0.295 142 A C -0.657 176.926 177.584 -0.001 0.000 1.457 142 A CA 0.317 52.351 52.037 -0.005 0.000 0.734 142 A CB -1.835 17.163 19.000 -0.002 0.000 1.118 142 A HN 0.300 nan 8.150 nan 0.000 0.400 143 L N 1.918 123.138 121.223 -0.005 0.000 2.406 143 L HA 0.634 4.974 4.340 0.000 0.000 0.270 143 L C -0.169 176.695 176.870 -0.010 0.000 0.982 143 L CA -0.097 54.741 54.840 -0.003 0.000 0.843 143 L CB 1.510 43.567 42.059 -0.004 0.000 1.225 143 L HN 0.750 nan 8.230 nan 0.000 0.412 144 E N 2.463 122.665 120.200 0.002 0.000 2.308 144 E HA 0.348 4.698 4.350 0.000 0.000 0.275 144 E C -1.026 175.600 176.600 0.043 0.000 0.890 144 E CA -0.583 55.823 56.400 0.010 0.000 0.754 144 E CB 2.391 32.102 29.700 0.018 0.000 1.207 144 E HN 0.483 nan 8.360 nan 0.000 0.426 145 D N 0.271 120.711 120.400 0.067 0.000 2.800 145 D HA -0.108 4.532 4.640 0.000 0.000 0.248 145 D C 0.086 176.510 176.300 0.206 0.000 1.091 145 D CA 1.145 55.285 54.000 0.233 0.000 0.746 145 D CB -1.438 39.528 40.800 0.278 0.000 1.062 145 D HN 0.486 nan 8.370 nan 0.000 0.431 146 V N -3.359 116.466 119.914 -0.149 0.000 3.119 146 V HA 0.906 5.026 4.120 0.000 0.000 0.309 146 V C 0.060 175.862 176.094 -0.487 0.000 1.304 146 V CA -0.898 61.299 62.300 -0.173 0.000 1.057 146 V CB 2.639 34.402 31.823 -0.100 0.000 1.150 146 V HN 0.088 nan 8.190 nan 0.000 0.474 147 L N -0.411 120.666 121.223 -0.243 0.000 2.389 147 L HA 0.704 5.044 4.340 0.000 0.000 0.249 147 L C -1.170 175.643 176.870 -0.095 0.000 1.083 147 L CA -0.558 54.146 54.840 -0.227 0.000 0.876 147 L CB 2.388 44.380 42.059 -0.111 0.000 1.489 147 L HN 0.584 nan 8.230 nan 0.000 0.412 148 I N 1.133 121.672 120.570 -0.052 0.000 2.828 148 I HA 0.525 4.695 4.170 0.000 0.000 0.302 148 I C -1.292 174.838 176.117 0.022 0.000 1.101 148 I CA -0.576 60.722 61.300 -0.004 0.000 1.031 148 I CB 2.887 40.895 38.000 0.013 0.000 1.231 148 I HN 0.389 nan 8.210 nan 0.000 0.427 149 I N 3.261 123.850 120.570 0.032 0.000 2.468 149 I HA 0.350 4.520 4.170 0.000 0.000 0.285 149 I C -0.377 175.771 176.117 0.051 0.000 1.039 149 I CA 0.091 61.422 61.300 0.051 0.000 1.074 149 I CB 1.711 39.739 38.000 0.046 0.000 1.228 149 I HN 0.583 nan 8.210 nan 0.000 0.436 150 T N 3.751 118.355 114.554 0.083 0.000 2.918 150 T HA 0.540 4.890 4.350 0.000 0.000 0.283 150 T C 0.835 175.571 174.700 0.060 0.000 1.001 150 T CA 0.241 62.376 62.100 0.059 0.000 1.041 150 T CB 1.462 70.370 68.868 0.068 0.000 1.028 150 T HN 0.810 nan 8.240 nan 0.000 0.511 151 G N 0.869 109.686 108.800 0.028 0.000 2.728 151 G HA2 0.075 4.035 3.960 0.000 0.000 0.203 151 G HA3 0.075 4.035 3.960 0.000 0.000 0.203 151 G C 1.058 175.977 174.900 0.032 0.000 1.073 151 G CA 0.033 45.150 45.100 0.028 0.000 0.778 151 G HN 0.766 nan 8.290 nan 0.000 0.553 152 E N 1.096 121.307 120.200 0.019 0.000 2.474 152 E HA 0.112 4.462 4.350 0.000 0.000 0.194 152 E C 0.770 177.387 176.600 0.029 0.000 1.041 152 E CA -0.155 56.253 56.400 0.013 0.000 0.874 152 E CB -0.205 29.488 29.700 -0.013 0.000 0.914 152 E HN 0.334 nan 8.360 nan 0.000 0.498 153 L N 1.948 123.211 121.223 0.068 0.000 3.634 153 L HA -0.211 4.129 4.340 0.000 0.000 0.423 153 L C -0.059 176.767 176.870 -0.074 0.000 1.253 153 L CA 0.538 55.480 54.840 0.170 0.000 0.885 153 L CB -1.959 40.258 42.059 0.262 0.000 1.789 153 L HN 0.160 nan 8.230 nan 0.000 0.904 154 D N 0.968 121.166 120.400 -0.337 0.000 2.423 154 D HA 0.184 4.824 4.640 0.000 0.000 0.238 154 D C 1.187 177.004 176.300 -0.805 0.000 1.142 154 D CA 0.587 54.350 54.000 -0.394 0.000 0.884 154 D CB 0.893 41.521 40.800 -0.287 0.000 1.199 154 D HN 0.404 nan 8.370 nan 0.000 0.438 155 E N 1.017 120.981 120.200 -0.393 0.000 2.562 155 E HA 0.120 4.470 4.350 0.000 0.000 0.214 155 E C 0.519 177.042 176.600 -0.130 0.000 0.979 155 E CA -0.122 56.136 56.400 -0.236 0.000 1.002 155 E CB -0.120 29.609 29.700 0.049 0.000 1.048 155 E HN 0.263 nan 8.360 nan 0.000 0.488 156 N N 0.400 119.001 118.700 -0.164 0.000 2.494 156 N HA 0.016 4.756 4.740 0.000 0.000 0.182 156 N C 0.988 176.432 175.510 -0.110 0.000 1.076 156 N CA 0.381 53.372 53.050 -0.098 0.000 0.908 156 N CB 0.237 38.678 38.487 -0.077 0.000 0.967 156 N HN 0.174 nan 8.380 nan 0.000 0.449 157 L N -0.616 120.461 121.223 -0.244 0.000 2.375 157 L HA 0.187 4.527 4.340 0.000 0.000 0.215 157 L C 0.533 177.405 176.870 0.003 0.000 1.108 157 L CA 0.910 55.629 54.840 -0.201 0.000 0.830 157 L CB -0.032 41.803 42.059 -0.373 0.000 0.959 157 L HN -0.096 nan 8.230 nan 0.000 0.457 158 F N -1.641 118.317 119.950 0.014 0.000 2.641 158 F HA 0.276 4.803 4.527 0.000 0.000 0.302 158 F C 1.447 177.257 175.800 0.016 0.000 1.098 158 F CA -0.003 58.006 58.000 0.016 0.000 1.318 158 F CB -0.220 38.790 39.000 0.017 0.000 1.035 158 F HN -0.080 nan 8.300 nan 0.000 0.551 159 L N -1.035 120.285 121.223 0.162 0.000 3.039 159 L HA 0.527 4.867 4.340 0.000 0.000 0.269 159 L C 0.526 177.438 176.870 0.070 0.000 1.169 159 L CA 0.050 54.950 54.840 0.100 0.000 0.986 159 L CB 0.562 42.660 42.059 0.064 0.000 1.377 159 L HN 0.017 nan 8.230 nan 0.000 0.575 160 A N -0.696 122.161 122.820 0.062 0.000 2.423 160 A HA 0.760 5.080 4.320 0.000 0.000 0.304 160 A C 0.341 177.952 177.584 0.045 0.000 1.104 160 A CA 0.239 52.299 52.037 0.039 0.000 0.757 160 A CB 1.482 20.487 19.000 0.009 0.000 1.313 160 A HN 0.408 nan 8.150 nan 0.000 0.423 161 A N 0.467 123.304 122.820 0.027 0.000 3.091 161 A HA -0.106 4.214 4.320 0.000 0.000 0.271 161 A C 0.584 178.202 177.584 0.057 0.000 1.400 161 A CA 1.268 53.318 52.037 0.021 0.000 0.757 161 A CB -1.991 17.008 19.000 -0.002 0.000 1.032 161 A HN 1.015 nan 8.150 nan 0.000 0.519 162 R N -1.847 118.698 120.500 0.075 0.000 2.591 162 R HA 0.134 4.474 4.340 0.000 0.000 0.288 162 R C 0.711 177.091 176.300 0.134 0.000 0.947 162 R CA 0.371 56.534 56.100 0.105 0.000 1.085 162 R CB 0.140 30.491 30.300 0.085 0.000 1.618 162 R HN 0.341 nan 8.270 nan 0.000 0.524 163 N N 0.396 119.168 118.700 0.119 0.000 2.205 163 N HA 0.241 4.981 4.740 0.000 0.000 0.201 163 N C -0.685 174.880 175.510 0.090 0.000 1.128 163 N CA 0.300 53.441 53.050 0.152 0.000 0.867 163 N CB 0.770 39.308 38.487 0.085 0.000 0.996 163 N HN 0.013 nan 8.380 nan 0.000 0.503 164 L N -0.010 121.208 121.223 -0.008 0.000 2.346 164 L HA 0.460 4.800 4.340 0.000 0.000 0.276 164 L C -0.292 176.499 176.870 -0.132 0.000 1.006 164 L CA -0.716 53.969 54.840 -0.259 0.000 0.817 164 L CB 1.517 43.473 42.059 -0.172 0.000 1.272 164 L HN 0.259 nan 8.230 nan 0.000 0.421 165 H N -0.675 118.437 119.070 0.071 0.000 3.043 165 H HA 0.253 4.809 4.556 0.000 0.000 0.244 165 H C -0.355 175.106 175.328 0.221 0.000 1.199 165 H CA -0.555 55.569 56.048 0.127 0.000 0.956 165 H CB 0.024 29.856 29.762 0.118 0.000 2.305 165 H HN 0.283 nan 8.280 nan 0.000 0.665 166 K N 1.021 121.438 120.400 0.029 0.000 2.438 166 K HA 0.443 4.763 4.320 0.000 0.000 0.205 166 K C -0.446 176.073 176.600 -0.134 0.000 1.033 166 K CA -0.132 56.242 56.287 0.145 0.000 1.089 166 K CB 1.816 34.349 32.500 0.056 0.000 0.857 166 K HN 0.235 nan 8.250 nan 0.000 0.522 167 V N 0.607 120.333 119.914 -0.313 0.000 2.946 167 V HA 0.258 4.378 4.120 0.000 0.000 0.258 167 V C -2.377 173.569 176.094 -0.247 0.000 1.726 167 V CA -0.711 61.332 62.300 -0.428 0.000 0.940 167 V CB 2.167 33.854 31.823 -0.226 0.000 1.309 167 V HN 0.220 nan 8.190 nan 0.000 0.458 168 D N 3.248 123.509 120.400 -0.232 0.000 2.736 168 D HA 0.483 5.123 4.640 0.000 0.000 0.223 168 D C -0.681 175.604 176.300 -0.024 0.000 1.231 168 D CA -0.149 53.811 54.000 -0.068 0.000 0.818 168 D CB 2.535 43.329 40.800 -0.010 0.000 1.587 168 D HN 0.896 nan 8.370 nan 0.000 0.463 169 V N -0.374 119.575 119.914 0.058 0.000 2.834 169 V HA 0.745 4.865 4.120 0.000 0.000 0.301 169 V C -0.075 176.069 176.094 0.083 0.000 1.066 169 V CA -0.130 62.235 62.300 0.108 0.000 1.052 169 V CB 1.584 33.566 31.823 0.265 0.000 1.021 169 V HN 0.469 nan 8.190 nan 0.000 0.480 170 R N 1.422 121.977 120.500 0.091 0.000 2.947 170 R HA 0.671 5.011 4.340 0.000 0.000 0.253 170 R C -1.426 174.928 176.300 0.090 0.000 1.208 170 R CA -0.625 55.516 56.100 0.068 0.000 1.012 170 R CB 1.798 32.131 30.300 0.055 0.000 1.267 170 R HN 1.012 nan 8.270 nan 0.000 0.473 171 D N -1.415 119.022 120.400 0.060 0.000 2.615 171 D HA 0.299 4.939 4.640 0.000 0.000 0.267 171 D C -0.295 176.037 176.300 0.054 0.000 1.236 171 D CA -0.530 53.508 54.000 0.064 0.000 0.839 171 D CB 2.009 42.820 40.800 0.018 0.000 1.380 171 D HN 0.455 nan 8.370 nan 0.000 0.433 172 A N -0.309 122.543 122.820 0.054 0.000 2.238 172 A HA 0.013 4.333 4.320 0.000 0.000 0.208 172 A C 1.587 179.194 177.584 0.038 0.000 1.177 172 A CA 1.352 53.418 52.037 0.048 0.000 0.804 172 A CB -0.550 18.477 19.000 0.044 0.000 0.823 172 A HN 0.552 nan 8.150 nan 0.000 0.482 173 T N -4.591 109.979 114.554 0.027 0.000 3.043 173 T HA 0.305 4.655 4.350 0.000 0.000 0.263 173 T C 1.091 175.800 174.700 0.014 0.000 1.094 173 T CA 1.189 63.296 62.100 0.012 0.000 1.127 173 T CB 0.184 69.047 68.868 -0.008 0.000 0.905 173 T HN 0.785 nan 8.240 nan 0.000 0.490 174 G N 0.639 109.460 108.800 0.035 0.000 5.580 174 G HA2 0.323 4.283 3.960 0.000 0.000 0.197 174 G HA3 0.323 4.283 3.960 0.000 0.000 0.197 174 G C -0.140 174.825 174.900 0.108 0.000 0.741 174 G CA -0.779 44.356 45.100 0.060 0.000 0.692 174 G HN 0.553 nan 8.290 nan 0.000 0.300 175 I N 1.349 121.980 120.570 0.102 0.000 3.089 175 I HA -0.048 4.122 4.170 0.000 0.000 0.321 175 I C -0.761 175.442 176.117 0.145 0.000 1.222 175 I CA 0.776 62.142 61.300 0.111 0.000 1.452 175 I CB 0.580 38.645 38.000 0.109 0.000 1.321 175 I HN 0.026 nan 8.210 nan 0.000 0.539 176 D N 9.350 129.790 120.400 0.067 0.000 2.408 176 D HA 0.335 4.975 4.640 0.000 0.000 0.243 176 D C -1.952 174.277 176.300 -0.118 0.000 1.075 176 D CA -1.924 52.049 54.000 -0.045 0.000 0.832 176 D CB 2.187 42.961 40.800 -0.044 0.000 1.162 176 D HN 0.246 nan 8.370 nan 0.000 0.515 177 P HA -0.055 nan 4.420 nan 0.000 0.222 177 P C 1.402 178.596 177.300 -0.177 0.000 1.153 177 P CA 0.359 63.356 63.100 -0.171 0.000 0.798 177 P CB 0.582 32.156 31.700 -0.210 0.000 0.796 178 V N -0.903 118.825 119.914 -0.309 0.000 2.591 178 V HA -0.132 3.988 4.120 0.000 0.000 0.249 178 V C 2.257 178.292 176.094 -0.097 0.000 1.053 178 V CA 1.877 64.046 62.300 -0.220 0.000 1.068 178 V CB -1.336 30.291 31.823 -0.326 0.000 0.689 178 V HN 0.124 nan 8.190 nan 0.000 0.462 179 S N 0.477 116.132 115.700 -0.076 0.000 2.383 179 S HA -0.010 4.460 4.470 0.000 0.000 0.227 179 S C 1.829 176.469 174.600 0.066 0.000 1.026 179 S CA 1.286 59.504 58.200 0.029 0.000 0.981 179 S CB -0.282 62.944 63.200 0.044 0.000 0.818 179 S HN 0.497 nan 8.310 nan 0.000 0.472 180 L N 1.146 122.382 121.223 0.022 0.000 2.376 180 L HA -0.003 4.337 4.340 0.000 0.000 0.219 180 L C 1.774 178.675 176.870 0.053 0.000 1.133 180 L CA 0.206 55.073 54.840 0.045 0.000 0.816 180 L CB -0.498 41.576 42.059 0.025 0.000 0.933 180 L HN 0.283 nan 8.230 nan 0.000 0.449 181 I N 0.447 121.034 120.570 0.029 0.000 2.163 181 I HA -0.107 4.063 4.170 0.000 0.000 0.240 181 I C 1.766 177.911 176.117 0.047 0.000 1.081 181 I CA 0.617 61.936 61.300 0.033 0.000 1.353 181 I CB -1.323 36.684 38.000 0.013 0.000 1.054 181 I HN 0.102 nan 8.210 nan 0.000 0.407 182 A N 0.224 123.074 122.820 0.049 0.000 2.406 182 A HA 0.329 4.649 4.320 0.000 0.000 0.243 182 A C -0.039 177.637 177.584 0.154 0.000 1.082 182 A CA -0.202 51.837 52.037 0.003 0.000 0.786 182 A CB -0.446 18.526 19.000 -0.046 0.000 1.029 182 A HN 0.281 nan 8.150 nan 0.000 0.495 183 F N -1.246 118.711 119.950 0.013 0.000 2.149 183 F HA -0.211 4.317 4.527 0.000 0.000 0.381 183 F C 0.962 176.767 175.800 0.010 0.000 1.228 183 F CA 0.995 59.004 58.000 0.014 0.000 1.167 183 F CB -0.415 38.596 39.000 0.018 0.000 3.604 183 F HN 0.810 nan 8.300 nan 0.000 0.451 184 D N 0.907 121.454 120.400 0.245 0.000 2.123 184 D HA -0.028 4.612 4.640 0.000 0.000 0.200 184 D C 0.543 176.904 176.300 0.101 0.000 0.976 184 D CA 1.632 55.707 54.000 0.126 0.000 0.831 184 D CB 0.152 41.008 40.800 0.094 0.000 0.974 184 D HN 0.381 nan 8.370 nan 0.000 0.469 185 K N -0.501 119.963 120.400 0.105 0.000 2.439 185 K HA 0.565 4.885 4.320 0.000 0.000 0.260 185 K C -1.374 175.253 176.600 0.044 0.000 1.032 185 K CA -0.777 55.544 56.287 0.057 0.000 0.882 185 K CB 3.521 36.041 32.500 0.033 0.000 1.420 185 K HN -0.219 nan 8.250 nan 0.000 0.455 186 V N 2.152 122.082 119.914 0.027 0.000 2.569 186 V HA 0.131 4.251 4.120 0.000 0.000 0.301 186 V C 0.346 176.445 176.094 0.009 0.000 1.044 186 V CA -0.476 61.829 62.300 0.010 0.000 0.874 186 V CB 1.587 33.422 31.823 0.020 0.000 1.002 186 V HN 0.664 nan 8.190 nan 0.000 0.424 187 V N 7.109 127.024 119.914 0.001 0.000 2.358 187 V HA -0.066 4.054 4.120 0.000 0.000 0.246 187 V C 1.281 177.379 176.094 0.007 0.000 1.047 187 V CA 2.432 64.740 62.300 0.013 0.000 1.035 187 V CB -1.064 30.776 31.823 0.028 0.000 0.658 187 V HN 1.032 nan 8.190 nan 0.000 0.452 188 M N -1.284 118.318 119.600 0.004 0.000 7.319 188 M HA -0.159 4.321 4.480 0.000 0.000 0.103 188 M C 0.041 176.319 176.300 -0.036 0.000 0.480 188 M CA 1.198 56.493 55.300 -0.008 0.000 1.311 188 M CB -1.449 31.145 32.600 -0.009 0.000 0.421 188 M HN 0.424 nan 8.290 nan 0.000 0.567 189 T N -2.295 112.224 114.554 -0.058 0.000 2.887 189 T HA 0.862 5.212 4.350 0.000 0.000 0.292 189 T C 0.484 175.118 174.700 -0.110 0.000 1.087 189 T CA -0.438 61.589 62.100 -0.122 0.000 1.009 189 T CB 1.963 70.773 68.868 -0.096 0.000 1.203 189 T HN 1.083 nan 8.240 nan 0.000 0.518 190 A N 0.158 122.893 122.820 -0.142 0.000 1.897 190 A HA 0.052 4.372 4.320 0.000 0.000 0.215 190 A C 1.854 179.404 177.584 -0.057 0.000 1.181 190 A CA 1.884 53.862 52.037 -0.100 0.000 0.620 190 A CB -1.210 17.719 19.000 -0.118 0.000 0.821 190 A HN 0.983 nan 8.150 nan 0.000 0.443 191 D N -0.519 119.849 120.400 -0.054 0.000 2.269 191 D HA 0.087 4.727 4.640 0.000 0.000 0.208 191 D C 1.839 178.133 176.300 -0.011 0.000 0.963 191 D CA 1.088 55.072 54.000 -0.027 0.000 0.864 191 D CB -0.062 40.724 40.800 -0.025 0.000 0.936 191 D HN 0.338 nan 8.370 nan 0.000 0.505 192 A N -0.333 122.480 122.820 -0.010 0.000 1.970 192 A HA -0.016 4.304 4.320 0.000 0.000 0.216 192 A C 2.343 179.935 177.584 0.014 0.000 1.170 192 A CA 0.859 52.901 52.037 0.008 0.000 0.645 192 A CB -0.585 18.421 19.000 0.011 0.000 0.816 192 A HN 0.180 nan 8.150 nan 0.000 0.447 193 V N 1.015 120.935 119.914 0.010 0.000 2.277 193 V HA -0.352 3.768 4.120 0.000 0.000 0.253 193 V C 2.462 178.568 176.094 0.020 0.000 1.067 193 V CA 2.366 64.679 62.300 0.020 0.000 1.047 193 V CB -0.692 31.141 31.823 0.016 0.000 0.649 193 V HN 0.457 nan 8.190 nan 0.000 0.447 194 K N -0.164 120.244 120.400 0.013 0.000 2.211 194 K HA -0.155 4.165 4.320 0.000 0.000 0.204 194 K C 2.079 178.688 176.600 0.016 0.000 1.047 194 K CA 1.181 57.476 56.287 0.013 0.000 0.935 194 K CB -0.369 32.135 32.500 0.007 0.000 0.728 194 K HN 0.550 nan 8.250 nan 0.000 0.452 195 Q N -0.006 119.805 119.800 0.019 0.000 2.302 195 Q HA -0.006 4.335 4.340 0.000 0.000 0.202 195 Q C 2.098 178.116 176.000 0.030 0.000 0.936 195 Q CA 0.904 56.722 55.803 0.024 0.000 0.886 195 Q CB -0.049 28.706 28.738 0.027 0.000 0.986 195 Q HN 0.315 nan 8.270 nan 0.000 0.487 196 V N -2.078 117.855 119.914 0.031 0.000 3.506 196 V HA 0.117 4.237 4.120 0.000 0.000 0.263 196 V C 1.106 177.214 176.094 0.023 0.000 1.203 196 V CA 0.756 63.077 62.300 0.035 0.000 1.133 196 V CB -0.104 31.741 31.823 0.037 0.000 0.802 196 V HN 0.095 nan 8.190 nan 0.000 0.459 197 E N 1.082 121.293 120.200 0.019 0.000 2.465 197 E HA 0.095 4.445 4.350 0.000 0.000 0.195 197 E C 1.339 177.945 176.600 0.010 0.000 1.028 197 E CA 0.644 57.050 56.400 0.010 0.000 0.899 197 E CB 0.340 30.049 29.700 0.014 0.000 1.032 197 E HN 0.957 nan 8.360 nan 0.000 0.468 198 E N -0.297 119.912 120.200 0.016 0.000 2.606 198 E HA 0.065 4.415 4.350 0.000 0.000 0.224 198 E C 1.571 178.182 176.600 0.019 0.000 0.930 198 E CA -0.073 56.335 56.400 0.014 0.000 1.125 198 E CB 0.093 29.800 29.700 0.012 0.000 1.123 198 E HN 0.104 nan 8.360 nan 0.000 0.522 199 M N 0.844 120.462 119.600 0.029 0.000 2.492 199 M HA 0.284 4.764 4.480 0.000 0.000 0.255 199 M C -0.779 175.554 176.300 0.054 0.000 1.139 199 M CA 0.469 55.793 55.300 0.039 0.000 1.096 199 M CB 0.491 33.125 32.600 0.057 0.000 1.360 199 M HN 0.054 nan 8.290 nan 0.000 0.480 200 L N -0.800 120.448 121.223 0.043 0.000 2.409 200 L HA 0.701 5.041 4.340 0.000 0.000 0.255 200 L C -0.325 176.547 176.870 0.003 0.000 1.027 200 L CA -0.619 54.237 54.840 0.028 0.000 0.834 200 L CB 1.648 43.724 42.059 0.028 0.000 1.426 200 L HN -0.008 nan 8.230 nan 0.000 0.411 201 A N 0.000 122.811 122.820 -0.015 0.000 2.254 201 A HA 0.000 4.320 4.320 0.000 0.000 0.244 201 A CA 0.000 52.021 52.037 -0.026 0.000 0.836 201 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 201 A HN 0.000 nan 8.150 nan 0.000 0.486