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 2ahm_1_G DATA FIRST_RESID 6 DATA SEQUENCE AIASEFSSLP SYAAYATAQE AYEQAVANGD SEVVLKKLKK SLNVAKSEFD DATA SEQUENCE RDAAMQRKLE KMADQAMTQM YKQARSEDKR AKVTSAMQTM LFTMLRKLDN DATA SEQUENCE DALNNIINNA RDGCVPLNII PLTTAAKLMV VVPDYGTYKN TCDGNTFTYA DATA SEQUENCE SALWEIQQVV DADSKIVQLS EINMDNSPNL AWPLIVTALR 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.626 177.584 0.070 0.000 1.274 6 A CA 0.000 52.073 52.037 0.060 0.000 0.836 6 A CB 0.000 19.024 19.000 0.040 0.000 0.831 7 I N 1.216 121.841 120.570 0.091 0.000 3.228 7 I HA 0.148 4.318 4.170 -0.000 0.000 0.279 7 I C 2.400 178.621 176.117 0.174 0.000 1.221 7 I CA 1.550 62.908 61.300 0.097 0.000 1.458 7 I CB -0.942 37.114 38.000 0.094 0.000 1.105 7 I HN 0.415 nan 8.210 nan 0.000 0.445 8 A N -0.027 122.940 122.820 0.245 0.000 2.235 8 A HA 0.046 4.366 4.320 -0.000 0.000 0.208 8 A C 1.914 179.756 177.584 0.431 0.000 1.172 8 A CA 0.517 52.818 52.037 0.440 0.000 0.786 8 A CB -0.427 18.800 19.000 0.377 0.000 0.804 8 A HN 0.271 nan 8.150 nan 0.000 0.479 9 S N -0.094 115.728 115.700 0.203 0.000 2.660 9 S HA 0.074 4.544 4.470 -0.000 0.000 0.227 9 S C 0.926 175.481 174.600 -0.075 0.000 0.948 9 S CA -0.041 58.176 58.200 0.028 0.000 0.948 9 S CB -0.031 63.184 63.200 0.024 0.000 0.779 9 S HN 0.706 nan 8.310 nan 0.000 0.487 10 E N -0.131 120.044 120.200 -0.040 0.000 2.474 10 E HA 0.128 4.478 4.350 -0.000 0.000 0.194 10 E C -0.018 176.391 176.600 -0.319 0.000 1.041 10 E CA 0.382 56.654 56.400 -0.213 0.000 0.874 10 E CB 0.161 29.681 29.700 -0.299 0.000 0.914 10 E HN 0.520 nan 8.360 nan 0.000 0.498 11 F N -0.422 119.538 119.950 0.016 0.000 2.653 11 F HA 0.139 4.666 4.527 -0.000 0.000 0.304 11 F C 2.105 177.829 175.800 -0.127 0.000 1.092 11 F CA -0.215 57.846 58.000 0.101 0.000 1.279 11 F CB 0.605 39.879 39.000 0.457 0.000 1.044 11 F HN -0.085 nan 8.300 nan 0.000 0.564 12 S N -0.183 115.290 115.700 -0.379 0.000 2.441 12 S HA -0.206 4.264 4.470 -0.000 0.000 0.242 12 S C 2.184 176.560 174.600 -0.374 0.000 1.018 12 S CA 2.033 59.656 58.200 -0.962 0.000 0.988 12 S CB -0.211 62.628 63.200 -0.601 0.000 0.778 12 S HN 0.363 nan 8.310 nan 0.000 0.498 13 S N 0.860 116.495 115.700 -0.108 0.000 2.414 13 S HA 0.228 4.698 4.470 -0.000 0.000 0.227 13 S C 0.671 175.336 174.600 0.109 0.000 1.022 13 S CA 0.030 58.235 58.200 0.007 0.000 0.958 13 S CB -0.310 62.894 63.200 0.007 0.000 0.797 13 S HN 0.474 nan 8.310 nan 0.000 0.493 14 L N 3.496 124.842 121.223 0.204 0.000 2.559 14 L HA 0.010 4.350 4.340 -0.000 0.000 0.282 14 L C -0.869 176.173 176.870 0.286 0.000 1.232 14 L CA -1.000 54.006 54.840 0.276 0.000 0.885 14 L CB -0.035 42.277 42.059 0.422 0.000 1.131 14 L HN 0.104 nan 8.230 nan 0.000 0.498 15 P HA -0.155 nan 4.420 nan 0.000 0.216 15 P C 1.284 178.705 177.300 0.202 0.000 1.153 15 P CA 1.406 64.611 63.100 0.174 0.000 0.848 15 P CB 0.124 31.894 31.700 0.117 0.000 0.787 16 S N -2.063 113.776 115.700 0.232 0.000 2.547 16 S HA -0.160 4.310 4.470 -0.000 0.000 0.235 16 S C 2.036 176.811 174.600 0.291 0.000 0.980 16 S CA 0.062 58.400 58.200 0.231 0.000 0.941 16 S CB -1.544 61.792 63.200 0.228 0.000 0.763 16 S HN 0.107 nan 8.310 nan 0.000 0.532 17 Y N 2.582 123.025 120.300 0.238 0.000 2.163 17 Y HA 0.065 4.615 4.550 -0.000 0.000 0.288 17 Y C 2.533 178.445 175.900 0.019 0.000 1.136 17 Y CA 0.976 59.136 58.100 0.101 0.000 1.147 17 Y CB -0.980 37.574 38.460 0.157 0.000 0.987 17 Y HN 0.300 nan 8.280 nan 0.000 0.509 18 A N 0.966 123.837 122.820 0.086 0.000 1.865 18 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 18 A C 2.456 179.978 177.584 -0.103 0.000 1.191 18 A CA 2.416 54.439 52.037 -0.024 0.000 0.623 18 A CB -1.684 17.369 19.000 0.089 0.000 0.826 18 A HN 0.666 nan 8.150 nan 0.000 0.444 19 A N -1.597 121.213 122.820 -0.017 0.000 1.908 19 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 19 A C 2.197 179.775 177.584 -0.009 0.000 1.181 19 A CA 1.697 53.733 52.037 -0.002 0.000 0.627 19 A CB -0.938 18.084 19.000 0.037 0.000 0.818 19 A HN 0.782 nan 8.150 nan 0.000 0.445 20 Y N 0.141 120.305 120.300 -0.227 0.000 2.114 20 Y HA -0.155 4.395 4.550 -0.000 0.000 0.284 20 Y C 2.724 178.417 175.900 -0.345 0.000 1.143 20 Y CA 1.226 59.147 58.100 -0.298 0.000 1.135 20 Y CB -0.257 37.919 38.460 -0.473 0.000 0.980 20 Y HN 0.366 nan 8.280 nan 0.000 0.499 21 A N -0.131 122.320 122.820 -0.615 0.000 1.908 21 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 21 A C 2.125 179.526 177.584 -0.304 0.000 1.181 21 A CA 2.284 53.948 52.037 -0.621 0.000 0.627 21 A CB -1.333 17.253 19.000 -0.688 0.000 0.818 21 A HN 0.545 nan 8.150 nan 0.000 0.445 22 T N 0.287 114.724 114.554 -0.195 0.000 2.746 22 T HA -0.013 4.337 4.350 -0.000 0.000 0.267 22 T C 2.203 176.868 174.700 -0.057 0.000 1.039 22 T CA 1.558 63.600 62.100 -0.095 0.000 1.142 22 T CB -0.435 68.401 68.868 -0.054 0.000 0.866 22 T HN 0.604 nan 8.240 nan 0.000 0.444 23 A N 1.143 123.940 122.820 -0.038 0.000 1.930 23 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 23 A C 2.279 179.878 177.584 0.025 0.000 1.175 23 A CA 1.837 53.882 52.037 0.013 0.000 0.627 23 A CB -0.689 18.340 19.000 0.048 0.000 0.815 23 A HN 0.433 nan 8.150 nan 0.000 0.443 24 Q N -0.340 119.435 119.800 -0.042 0.000 2.084 24 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 24 Q C 1.977 177.988 176.000 0.019 0.000 0.978 24 Q CA 1.834 57.621 55.803 -0.027 0.000 0.844 24 Q CB -0.192 28.425 28.738 -0.202 0.000 0.898 24 Q HN 0.574 nan 8.270 nan 0.000 0.426 25 E N -0.208 119.968 120.200 -0.041 0.000 2.051 25 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 25 E C 1.850 178.450 176.600 -0.000 0.000 0.991 25 E CA 1.203 57.585 56.400 -0.030 0.000 0.799 25 E CB -0.446 29.223 29.700 -0.052 0.000 0.748 25 E HN 0.451 nan 8.360 nan 0.000 0.449 26 A N 0.511 123.341 122.820 0.017 0.000 1.908 26 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 26 A C 2.199 179.815 177.584 0.054 0.000 1.181 26 A CA 1.758 53.812 52.037 0.029 0.000 0.627 26 A CB -0.937 18.085 19.000 0.038 0.000 0.818 26 A HN 0.389 nan 8.150 nan 0.000 0.445 27 Y N 0.493 120.778 120.300 -0.025 0.000 2.114 27 Y HA -0.192 4.358 4.550 -0.000 0.000 0.284 27 Y C 2.345 178.233 175.900 -0.020 0.000 1.143 27 Y CA 2.341 60.430 58.100 -0.018 0.000 1.135 27 Y CB -0.534 37.919 38.460 -0.013 0.000 0.980 27 Y HN 0.355 nan 8.280 nan 0.000 0.499 28 E N 0.020 120.161 120.200 -0.099 0.000 2.097 28 E HA -0.232 4.118 4.350 -0.000 0.000 0.196 28 E C 2.214 178.712 176.600 -0.171 0.000 1.000 28 E CA 1.651 57.951 56.400 -0.167 0.000 0.804 28 E CB -0.285 29.389 29.700 -0.043 0.000 0.740 28 E HN 0.444 nan 8.360 nan 0.000 0.454 29 Q N -0.798 118.938 119.800 -0.107 0.000 2.119 29 Q HA -0.005 4.335 4.340 -0.000 0.000 0.201 29 Q C 2.055 177.992 176.000 -0.106 0.000 0.972 29 Q CA 1.320 57.071 55.803 -0.086 0.000 0.847 29 Q CB -0.289 28.419 28.738 -0.050 0.000 0.903 29 Q HN 0.325 nan 8.270 nan 0.000 0.433 30 A N -0.057 122.685 122.820 -0.130 0.000 1.898 30 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 30 A C 2.368 179.849 177.584 -0.172 0.000 1.181 30 A CA 1.498 53.462 52.037 -0.123 0.000 0.620 30 A CB -0.566 18.377 19.000 -0.095 0.000 0.819 30 A HN 0.212 nan 8.150 nan 0.000 0.442 31 V N -0.149 119.587 119.914 -0.297 0.000 2.358 31 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 31 V C 3.029 179.028 176.094 -0.158 0.000 1.047 31 V CA 1.802 63.939 62.300 -0.271 0.000 1.035 31 V CB -1.238 30.342 31.823 -0.405 0.000 0.658 31 V HN 0.594 nan 8.190 nan 0.000 0.452 32 A N 0.316 123.051 122.820 -0.142 0.000 1.972 32 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 32 A C 1.896 179.438 177.584 -0.069 0.000 1.169 32 A CA 2.124 54.107 52.037 -0.090 0.000 0.635 32 A CB -0.805 18.149 19.000 -0.077 0.000 0.810 32 A HN 0.717 nan 8.150 nan 0.000 0.446 33 N N -0.982 117.676 118.700 -0.071 0.000 2.398 33 N HA 0.270 5.010 4.740 -0.000 0.000 0.188 33 N C 0.839 176.321 175.510 -0.046 0.000 1.122 33 N CA 0.297 53.317 53.050 -0.051 0.000 0.866 33 N CB 0.116 38.576 38.487 -0.045 0.000 0.970 33 N HN 0.580 nan 8.380 nan 0.000 0.462 34 G N 1.609 110.376 108.800 -0.055 0.000 2.198 34 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.260 34 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.260 34 G C -0.490 174.388 174.900 -0.037 0.000 1.025 34 G CA -0.017 45.056 45.100 -0.044 0.000 0.769 34 G HN 0.283 nan 8.290 nan 0.000 0.507 35 D N 0.594 120.968 120.400 -0.043 0.000 2.362 35 D HA 0.445 5.085 4.640 -0.000 0.000 0.238 35 D C 1.511 177.800 176.300 -0.019 0.000 1.212 35 D CA 0.732 54.714 54.000 -0.029 0.000 0.902 35 D CB 0.635 41.417 40.800 -0.030 0.000 1.180 35 D HN 0.566 nan 8.370 nan 0.000 0.445 36 S N 0.555 116.251 115.700 -0.007 0.000 2.617 36 S HA 0.066 4.536 4.470 -0.000 0.000 0.259 36 S C 1.074 175.680 174.600 0.011 0.000 1.301 36 S CA -0.634 57.567 58.200 0.001 0.000 0.984 36 S CB 0.863 64.065 63.200 0.003 0.000 0.954 36 S HN 0.347 nan 8.310 nan 0.000 0.572 37 E N 0.438 120.647 120.200 0.015 0.000 2.077 37 E HA -0.094 4.256 4.350 -0.000 0.000 0.193 37 E C 2.170 178.789 176.600 0.030 0.000 0.989 37 E CA 0.926 57.341 56.400 0.026 0.000 0.800 37 E CB -0.941 28.771 29.700 0.021 0.000 0.746 37 E HN 0.502 nan 8.360 nan 0.000 0.452 38 V N 1.508 121.435 119.914 0.022 0.000 2.215 38 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 38 V C 2.560 178.671 176.094 0.029 0.000 1.047 38 V CA 2.171 64.484 62.300 0.021 0.000 0.999 38 V CB -1.186 30.646 31.823 0.014 0.000 0.635 38 V HN 0.199 nan 8.190 nan 0.000 0.450 39 V N -0.351 119.580 119.914 0.027 0.000 2.282 39 V HA -0.280 3.840 4.120 -0.000 0.000 0.249 39 V C 2.375 178.507 176.094 0.063 0.000 1.057 39 V CA 2.542 64.863 62.300 0.035 0.000 1.032 39 V CB -0.473 31.363 31.823 0.023 0.000 0.645 39 V HN 0.450 nan 8.190 nan 0.000 0.447 40 L N 0.287 121.552 121.223 0.071 0.000 2.021 40 L HA -0.226 4.114 4.340 -0.000 0.000 0.215 40 L C 2.687 179.659 176.870 0.170 0.000 1.074 40 L CA 2.448 57.371 54.840 0.138 0.000 0.760 40 L CB -0.942 41.181 42.059 0.107 0.000 0.889 40 L HN 0.374 nan 8.230 nan 0.000 0.433 41 K N -1.122 119.334 120.400 0.094 0.000 2.103 41 K HA -0.167 4.153 4.320 -0.000 0.000 0.204 41 K C 2.172 178.794 176.600 0.036 0.000 1.052 41 K CA 0.674 56.995 56.287 0.057 0.000 0.945 41 K CB -0.110 32.410 32.500 0.034 0.000 0.722 41 K HN 0.147 nan 8.250 nan 0.000 0.443 42 K N 1.763 122.189 120.400 0.042 0.000 2.026 42 K HA -0.115 4.205 4.320 -0.000 0.000 0.208 42 K C 1.999 178.619 176.600 0.035 0.000 1.048 42 K CA 1.259 57.564 56.287 0.029 0.000 0.929 42 K CB -0.226 32.291 32.500 0.029 0.000 0.713 42 K HN 0.121 nan 8.250 nan 0.000 0.439 43 L N 0.905 122.173 121.223 0.074 0.000 2.093 43 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 43 L C 2.623 179.511 176.870 0.030 0.000 1.085 43 L CA 1.148 56.047 54.840 0.098 0.000 0.755 43 L CB -0.404 41.774 42.059 0.198 0.000 0.904 43 L HN 0.134 nan 8.230 nan 0.000 0.435 44 K N 0.939 121.324 120.400 -0.026 0.000 2.097 44 K HA -0.201 4.119 4.320 -0.000 0.000 0.205 44 K C 2.030 178.542 176.600 -0.148 0.000 1.050 44 K CA 1.388 57.519 56.287 -0.260 0.000 0.938 44 K CB -0.068 32.267 32.500 -0.275 0.000 0.718 44 K HN -0.099 nan 8.250 nan 0.000 0.442 45 K N 0.337 120.696 120.400 -0.069 0.000 2.026 45 K HA -0.058 4.262 4.320 -0.000 0.000 0.208 45 K C 2.153 178.726 176.600 -0.046 0.000 1.048 45 K CA 1.983 58.239 56.287 -0.050 0.000 0.929 45 K CB -1.053 31.432 32.500 -0.025 0.000 0.713 45 K HN 0.145 nan 8.250 nan 0.000 0.439 46 S N -0.203 115.479 115.700 -0.029 0.000 2.370 46 S HA -0.149 4.321 4.470 -0.000 0.000 0.226 46 S C 1.859 176.446 174.600 -0.022 0.000 1.033 46 S CA 1.389 59.580 58.200 -0.016 0.000 1.011 46 S CB -0.474 62.728 63.200 0.003 0.000 0.852 46 S HN 0.375 nan 8.310 nan 0.000 0.457 47 L N 2.694 123.893 121.223 -0.040 0.000 2.056 47 L HA 0.000 4.340 4.340 -0.000 0.000 0.207 47 L C 1.969 178.810 176.870 -0.048 0.000 1.078 47 L CA 1.956 56.781 54.840 -0.025 0.000 0.749 47 L CB -1.162 40.843 42.059 -0.089 0.000 0.901 47 L HN 0.282 nan 8.230 nan 0.000 0.433 48 N N -0.503 118.147 118.700 -0.083 0.000 2.166 48 N HA -0.151 4.589 4.740 -0.000 0.000 0.186 48 N C 1.879 177.333 175.510 -0.093 0.000 1.019 48 N CA 1.727 54.723 53.050 -0.089 0.000 0.856 48 N CB -0.490 37.948 38.487 -0.082 0.000 0.993 48 N HN 0.307 nan 8.380 nan 0.000 0.426 49 V N 1.708 121.580 119.914 -0.071 0.000 2.307 49 V HA -0.149 3.971 4.120 -0.000 0.000 0.245 49 V C 2.507 178.555 176.094 -0.078 0.000 1.045 49 V CA 1.685 63.947 62.300 -0.063 0.000 1.024 49 V CB -1.003 30.796 31.823 -0.040 0.000 0.651 49 V HN 0.272 nan 8.190 nan 0.000 0.449 50 A N -0.391 122.388 122.820 -0.069 0.000 1.940 50 A HA -0.268 4.052 4.320 -0.000 0.000 0.219 50 A C 2.346 179.794 177.584 -0.228 0.000 1.176 50 A CA 2.087 54.082 52.037 -0.070 0.000 0.631 50 A CB -0.504 18.505 19.000 0.016 0.000 0.814 50 A HN 0.373 nan 8.150 nan 0.000 0.446 51 K N 0.579 120.753 120.400 -0.377 0.000 2.026 51 K HA -0.138 4.182 4.320 -0.000 0.000 0.208 51 K C 2.463 178.886 176.600 -0.294 0.000 1.048 51 K CA 1.960 57.862 56.287 -0.643 0.000 0.929 51 K CB -0.526 31.716 32.500 -0.430 0.000 0.713 51 K HN 0.630 nan 8.250 nan 0.000 0.439 52 S N 0.706 116.298 115.700 -0.179 0.000 2.368 52 S HA -0.134 4.336 4.470 -0.000 0.000 0.225 52 S C 1.800 176.333 174.600 -0.111 0.000 1.030 52 S CA 1.199 59.324 58.200 -0.125 0.000 0.999 52 S CB -0.327 62.818 63.200 -0.091 0.000 0.844 52 S HN 0.376 nan 8.310 nan 0.000 0.459 53 E N 0.399 120.548 120.200 -0.084 0.000 2.106 53 E HA -0.069 4.281 4.350 -0.000 0.000 0.192 53 E C 1.801 178.377 176.600 -0.041 0.000 0.984 53 E CA 1.159 57.528 56.400 -0.051 0.000 0.806 53 E CB -0.343 29.346 29.700 -0.018 0.000 0.750 53 E HN 0.656 nan 8.360 nan 0.000 0.458 54 F N 2.829 122.662 119.950 -0.195 0.000 2.134 54 F HA -0.193 4.334 4.527 -0.000 0.000 0.299 54 F C 1.594 177.265 175.800 -0.215 0.000 1.097 54 F CA 1.602 59.492 58.000 -0.183 0.000 1.264 54 F CB -0.140 38.690 39.000 -0.282 0.000 1.001 54 F HN -0.146 nan 8.300 nan 0.000 0.479 55 D N 0.037 120.184 120.400 -0.422 0.000 2.144 55 D HA -0.164 4.476 4.640 -0.000 0.000 0.199 55 D C 2.386 178.460 176.300 -0.377 0.000 0.984 55 D CA 1.075 54.783 54.000 -0.487 0.000 0.834 55 D CB -0.404 40.244 40.800 -0.253 0.000 0.955 55 D HN 0.321 nan 8.370 nan 0.000 0.465 56 R N 0.370 120.722 120.500 -0.248 0.000 2.115 56 R HA -0.096 4.244 4.340 -0.000 0.000 0.226 56 R C 1.328 177.523 176.300 -0.175 0.000 1.100 56 R CA 0.988 56.986 56.100 -0.170 0.000 0.980 56 R CB 0.183 30.419 30.300 -0.107 0.000 0.875 56 R HN -0.002 nan 8.270 nan 0.000 0.445 57 D N 0.265 120.539 120.400 -0.210 0.000 2.117 57 D HA -0.098 4.542 4.640 -0.000 0.000 0.198 57 D C 1.686 177.867 176.300 -0.199 0.000 0.982 57 D CA 1.409 55.316 54.000 -0.154 0.000 0.828 57 D CB -0.164 40.580 40.800 -0.093 0.000 0.967 57 D HN 0.315 nan 8.370 nan 0.000 0.464 58 A N 1.027 123.575 122.820 -0.454 0.000 1.908 58 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 58 A C 2.310 179.812 177.584 -0.136 0.000 1.181 58 A CA 2.365 54.139 52.037 -0.439 0.000 0.627 58 A CB -0.699 17.641 19.000 -1.100 0.000 0.818 58 A HN 0.246 nan 8.150 nan 0.000 0.445 59 A N -1.378 121.342 122.820 -0.167 0.000 1.933 59 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 59 A C 2.163 179.726 177.584 -0.035 0.000 1.175 59 A CA 1.920 53.910 52.037 -0.078 0.000 0.628 59 A CB -0.450 18.497 19.000 -0.088 0.000 0.814 59 A HN 0.410 nan 8.150 nan 0.000 0.444 60 M N -0.614 118.961 119.600 -0.042 0.000 2.159 60 M HA -0.162 4.318 4.480 -0.000 0.000 0.263 60 M C 2.258 178.564 176.300 0.011 0.000 1.063 60 M CA 1.777 57.068 55.300 -0.015 0.000 1.110 60 M CB -1.141 31.449 32.600 -0.015 0.000 1.374 60 M HN 0.683 nan 8.290 nan 0.000 0.411 61 Q N -0.354 119.465 119.800 0.032 0.000 2.084 61 Q HA -0.189 4.151 4.340 -0.000 0.000 0.202 61 Q C 2.108 178.141 176.000 0.054 0.000 0.978 61 Q CA 1.576 57.418 55.803 0.064 0.000 0.844 61 Q CB 0.060 28.881 28.738 0.139 0.000 0.898 61 Q HN 0.424 nan 8.270 nan 0.000 0.426 62 R N 0.229 120.767 120.500 0.064 0.000 2.091 62 R HA -0.154 4.186 4.340 -0.000 0.000 0.238 62 R C 2.410 178.722 176.300 0.021 0.000 1.136 62 R CA 1.644 57.771 56.100 0.045 0.000 0.959 62 R CB -0.193 30.136 30.300 0.048 0.000 0.856 62 R HN 0.151 nan 8.270 nan 0.000 0.437 63 K N 1.026 121.434 120.400 0.014 0.000 2.057 63 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 63 K C 1.975 178.580 176.600 0.008 0.000 1.049 63 K CA 1.177 57.468 56.287 0.007 0.000 0.931 63 K CB -0.030 32.471 32.500 0.001 0.000 0.714 63 K HN 0.131 nan 8.250 nan 0.000 0.440 64 L N 0.779 122.009 121.223 0.011 0.000 2.141 64 L HA -0.161 4.179 4.340 -0.000 0.000 0.209 64 L C 2.165 179.039 176.870 0.008 0.000 1.094 64 L CA 1.301 56.147 54.840 0.010 0.000 0.763 64 L CB -0.275 41.792 42.059 0.014 0.000 0.908 64 L HN 0.265 nan 8.230 nan 0.000 0.437 65 E N 0.033 120.237 120.200 0.007 0.000 2.046 65 E HA -0.233 4.117 4.350 -0.000 0.000 0.190 65 E C 2.019 178.619 176.600 0.000 0.000 0.982 65 E CA 0.827 57.228 56.400 0.001 0.000 0.800 65 E CB 0.003 29.701 29.700 -0.003 0.000 0.756 65 E HN 0.187 nan 8.360 nan 0.000 0.449 66 K N 1.515 121.916 120.400 0.002 0.000 2.044 66 K HA -0.154 4.166 4.320 -0.000 0.000 0.210 66 K C 1.968 178.569 176.600 0.002 0.000 1.049 66 K CA 1.670 57.958 56.287 0.001 0.000 0.927 66 K CB -0.205 32.296 32.500 0.002 0.000 0.713 66 K HN 0.056 nan 8.250 nan 0.000 0.443 67 M N -0.234 119.368 119.600 0.003 0.000 2.159 67 M HA -0.121 4.359 4.480 -0.000 0.000 0.263 67 M C 2.259 178.563 176.300 0.005 0.000 1.063 67 M CA 1.696 56.998 55.300 0.005 0.000 1.110 67 M CB -0.423 32.180 32.600 0.005 0.000 1.374 67 M HN 0.336 nan 8.290 nan 0.000 0.411 68 A N 0.424 123.247 122.820 0.004 0.000 1.898 68 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 68 A C 1.728 179.315 177.584 0.005 0.000 1.181 68 A CA 1.932 53.972 52.037 0.005 0.000 0.620 68 A CB -0.682 18.320 19.000 0.003 0.000 0.819 68 A HN 0.355 nan 8.150 nan 0.000 0.442 69 D N -0.260 120.141 120.400 0.001 0.000 2.123 69 D HA -0.159 4.481 4.640 -0.000 0.000 0.196 69 D C 2.228 178.529 176.300 0.002 0.000 0.992 69 D CA 1.540 55.538 54.000 -0.002 0.000 0.833 69 D CB -0.403 40.392 40.800 -0.008 0.000 0.954 69 D HN 0.638 nan 8.370 nan 0.000 0.455 70 Q N 0.124 119.927 119.800 0.004 0.000 2.119 70 Q HA -0.043 4.297 4.340 -0.000 0.000 0.201 70 Q C 2.198 178.208 176.000 0.017 0.000 0.972 70 Q CA 1.279 57.088 55.803 0.009 0.000 0.847 70 Q CB -0.088 28.654 28.738 0.008 0.000 0.903 70 Q HN 0.221 nan 8.270 nan 0.000 0.433 71 A N 0.876 123.705 122.820 0.016 0.000 1.902 71 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 71 A C 2.069 179.671 177.584 0.030 0.000 1.181 71 A CA 1.247 53.297 52.037 0.020 0.000 0.623 71 A CB -0.449 18.560 19.000 0.016 0.000 0.818 71 A HN 0.273 nan 8.150 nan 0.000 0.443 72 M N -1.145 118.471 119.600 0.028 0.000 2.117 72 M HA -0.136 4.344 4.480 -0.000 0.000 0.262 72 M C 2.294 178.634 176.300 0.066 0.000 1.065 72 M CA 1.960 57.284 55.300 0.040 0.000 1.114 72 M CB -0.577 32.038 32.600 0.024 0.000 1.361 72 M HN 0.416 nan 8.290 nan 0.000 0.408 73 T N 0.331 114.913 114.554 0.046 0.000 2.788 73 T HA -0.209 4.141 4.350 -0.000 0.000 0.268 73 T C 1.743 176.504 174.700 0.101 0.000 1.044 73 T CA 1.651 63.788 62.100 0.062 0.000 1.139 73 T CB -0.277 68.604 68.868 0.021 0.000 0.867 73 T HN 0.555 nan 8.240 nan 0.000 0.454 74 Q N 0.348 120.188 119.800 0.067 0.000 2.124 74 Q HA -0.095 4.245 4.340 -0.000 0.000 0.202 74 Q C 2.249 178.288 176.000 0.064 0.000 0.977 74 Q CA 1.412 57.250 55.803 0.058 0.000 0.850 74 Q CB -0.363 28.396 28.738 0.036 0.000 0.901 74 Q HN 0.477 nan 8.270 nan 0.000 0.429 75 M N -0.388 119.253 119.600 0.069 0.000 2.117 75 M HA -0.156 4.324 4.480 -0.000 0.000 0.262 75 M C 2.063 178.404 176.300 0.068 0.000 1.065 75 M CA 1.661 56.996 55.300 0.057 0.000 1.114 75 M CB -0.378 32.256 32.600 0.056 0.000 1.361 75 M HN 0.270 nan 8.290 nan 0.000 0.408 76 Y N 1.370 121.670 120.300 0.001 0.000 2.128 76 Y HA -0.256 4.294 4.550 -0.000 0.000 0.284 76 Y C 2.195 178.096 175.900 0.001 0.000 1.154 76 Y CA 1.809 59.909 58.100 0.001 0.000 1.149 76 Y CB -0.089 38.371 38.460 0.000 0.000 0.976 76 Y HN 0.068 nan 8.280 nan 0.000 0.505 77 K N -0.296 120.172 120.400 0.112 0.000 2.057 77 K HA -0.234 4.086 4.320 -0.000 0.000 0.207 77 K C 2.150 178.727 176.600 -0.039 0.000 1.049 77 K CA 1.840 58.147 56.287 0.035 0.000 0.931 77 K CB -0.284 32.260 32.500 0.072 0.000 0.714 77 K HN 0.457 nan 8.250 nan 0.000 0.440 78 Q N 0.083 119.870 119.800 -0.022 0.000 2.170 78 Q HA -0.140 4.200 4.340 -0.000 0.000 0.203 78 Q C 2.093 178.052 176.000 -0.068 0.000 0.976 78 Q CA 1.405 57.189 55.803 -0.031 0.000 0.858 78 Q CB -0.095 28.635 28.738 -0.012 0.000 0.907 78 Q HN 0.357 nan 8.270 nan 0.000 0.433 79 A N 0.845 123.596 122.820 -0.114 0.000 1.873 79 A HA -0.146 4.174 4.320 -0.000 0.000 0.215 79 A C 1.953 179.425 177.584 -0.187 0.000 1.186 79 A CA 0.924 52.870 52.037 -0.153 0.000 0.616 79 A CB -0.239 18.637 19.000 -0.206 0.000 0.823 79 A HN 0.125 nan 8.150 nan 0.000 0.442 80 R N -0.053 120.285 120.500 -0.271 0.000 2.105 80 R HA -0.092 4.248 4.340 -0.000 0.000 0.239 80 R C 2.507 178.742 176.300 -0.109 0.000 1.135 80 R CA 1.442 57.411 56.100 -0.217 0.000 0.967 80 R CB -1.258 28.909 30.300 -0.222 0.000 0.861 80 R HN 0.572 nan 8.270 nan 0.000 0.442 81 S N 0.824 116.474 115.700 -0.083 0.000 2.368 81 S HA -0.123 4.347 4.470 -0.000 0.000 0.224 81 S C 1.688 176.262 174.600 -0.042 0.000 1.029 81 S CA 1.132 59.305 58.200 -0.046 0.000 0.988 81 S CB 0.085 63.267 63.200 -0.031 0.000 0.838 81 S HN 0.354 nan 8.310 nan 0.000 0.462 82 E N 0.596 120.766 120.200 -0.050 0.000 2.058 82 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 82 E C 1.794 178.370 176.600 -0.038 0.000 0.997 82 E CA 1.404 57.781 56.400 -0.039 0.000 0.801 82 E CB -0.217 29.458 29.700 -0.041 0.000 0.746 82 E HN 0.523 nan 8.360 nan 0.000 0.450 83 D N 0.634 121.001 120.400 -0.054 0.000 2.123 83 D HA -0.184 4.456 4.640 -0.000 0.000 0.196 83 D C 1.836 178.116 176.300 -0.032 0.000 0.992 83 D CA 1.093 55.065 54.000 -0.047 0.000 0.833 83 D CB -0.136 40.626 40.800 -0.064 0.000 0.954 83 D HN 0.088 nan 8.370 nan 0.000 0.455 84 K N 0.809 121.190 120.400 -0.033 0.000 2.057 84 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 84 K C 2.198 178.790 176.600 -0.013 0.000 1.049 84 K CA 0.929 57.203 56.287 -0.020 0.000 0.931 84 K CB 0.097 32.586 32.500 -0.019 0.000 0.714 84 K HN -0.080 nan 8.250 nan 0.000 0.440 85 R N 0.190 120.681 120.500 -0.015 0.000 2.096 85 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 85 R C 2.062 178.359 176.300 -0.005 0.000 1.127 85 R CA 1.425 57.520 56.100 -0.008 0.000 0.968 85 R CB -0.331 29.963 30.300 -0.009 0.000 0.861 85 R HN 0.278 nan 8.270 nan 0.000 0.440 86 A N 1.269 124.084 122.820 -0.009 0.000 1.902 86 A HA -0.165 4.154 4.320 -0.000 0.000 0.217 86 A C 1.928 179.512 177.584 -0.000 0.000 1.181 86 A CA 1.620 53.654 52.037 -0.004 0.000 0.623 86 A CB -0.341 18.653 19.000 -0.010 0.000 0.818 86 A HN 0.374 nan 8.150 nan 0.000 0.443 87 K N -0.421 119.977 120.400 -0.003 0.000 2.057 87 K HA -0.066 4.254 4.320 -0.000 0.000 0.207 87 K C 1.885 178.488 176.600 0.006 0.000 1.049 87 K CA 1.375 57.663 56.287 0.001 0.000 0.931 87 K CB -0.430 32.069 32.500 -0.002 0.000 0.714 87 K HN 0.315 nan 8.250 nan 0.000 0.440 88 V N 1.499 121.416 119.914 0.004 0.000 2.343 88 V HA -0.247 3.873 4.120 -0.000 0.000 0.247 88 V C 2.198 178.300 176.094 0.013 0.000 1.051 88 V CA 2.095 64.399 62.300 0.007 0.000 1.036 88 V CB -0.675 31.151 31.823 0.004 0.000 0.654 88 V HN 0.399 nan 8.190 nan 0.000 0.451 89 T N -0.806 113.757 114.554 0.014 0.000 2.746 89 T HA -0.220 4.130 4.350 -0.000 0.000 0.267 89 T C 2.146 176.866 174.700 0.033 0.000 1.039 89 T CA 1.914 64.027 62.100 0.022 0.000 1.142 89 T CB -0.320 68.560 68.868 0.020 0.000 0.866 89 T HN 0.501 nan 8.240 nan 0.000 0.444 90 S N 0.814 116.530 115.700 0.026 0.000 2.356 90 S HA -0.089 4.381 4.470 -0.000 0.000 0.223 90 S C 2.410 177.033 174.600 0.038 0.000 1.032 90 S CA 1.357 59.575 58.200 0.031 0.000 1.005 90 S CB -0.561 62.649 63.200 0.017 0.000 0.867 90 S HN 0.523 nan 8.310 nan 0.000 0.449 91 A N 1.402 124.239 122.820 0.028 0.000 1.883 91 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 91 A C 2.268 179.874 177.584 0.036 0.000 1.186 91 A CA 1.849 53.903 52.037 0.028 0.000 0.624 91 A CB -0.706 18.305 19.000 0.018 0.000 0.822 91 A HN 0.642 nan 8.150 nan 0.000 0.444 92 M N -0.943 118.677 119.600 0.034 0.000 2.175 92 M HA -0.199 4.281 4.480 -0.000 0.000 0.264 92 M C 2.433 178.765 176.300 0.053 0.000 1.063 92 M CA 1.487 56.806 55.300 0.032 0.000 1.119 92 M CB -0.399 32.214 32.600 0.021 0.000 1.377 92 M HN 0.474 nan 8.290 nan 0.000 0.415 93 Q N -0.642 119.213 119.800 0.092 0.000 2.119 93 Q HA -0.117 4.223 4.340 -0.000 0.000 0.201 93 Q C 2.039 178.196 176.000 0.262 0.000 0.972 93 Q CA 1.782 57.699 55.803 0.190 0.000 0.847 93 Q CB -0.328 28.542 28.738 0.220 0.000 0.903 93 Q HN 0.515 nan 8.270 nan 0.000 0.433 94 T N 1.629 116.278 114.554 0.158 0.000 2.746 94 T HA -0.165 4.185 4.350 -0.000 0.000 0.267 94 T C 1.743 176.516 174.700 0.120 0.000 1.039 94 T CA 1.254 63.435 62.100 0.136 0.000 1.142 94 T CB -0.182 68.729 68.868 0.071 0.000 0.866 94 T HN 0.286 nan 8.240 nan 0.000 0.444 95 M N 0.724 120.368 119.600 0.075 0.000 2.117 95 M HA -0.026 4.454 4.480 -0.000 0.000 0.262 95 M C 2.208 178.520 176.300 0.021 0.000 1.065 95 M CA 1.414 56.738 55.300 0.041 0.000 1.114 95 M CB -0.300 32.312 32.600 0.021 0.000 1.361 95 M HN 0.205 nan 8.290 nan 0.000 0.408 96 L N 0.079 121.303 121.223 0.002 0.000 2.017 96 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 96 L C 1.942 178.693 176.870 -0.199 0.000 1.073 96 L CA 1.994 56.762 54.840 -0.121 0.000 0.745 96 L CB -0.832 41.109 42.059 -0.196 0.000 0.894 96 L HN 0.289 nan 8.230 nan 0.000 0.432 97 F N 0.096 120.046 119.950 -0.001 0.000 2.367 97 F HA -0.089 4.438 4.527 -0.000 0.000 0.298 97 F C 2.549 178.347 175.800 -0.003 0.000 1.094 97 F CA 1.240 59.239 58.000 -0.001 0.000 1.409 97 F CB -0.614 38.386 39.000 -0.000 0.000 1.064 97 F HN 0.041 nan 8.300 nan 0.000 0.528 98 T N -0.028 114.611 114.554 0.142 0.000 2.821 98 T HA -0.166 4.184 4.350 -0.000 0.000 0.267 98 T C 2.030 176.754 174.700 0.039 0.000 1.046 98 T CA 1.272 63.422 62.100 0.082 0.000 1.139 98 T CB -0.182 68.720 68.868 0.057 0.000 0.871 98 T HN 0.181 nan 8.240 nan 0.000 0.454 99 M N 0.255 119.859 119.600 0.006 0.000 2.200 99 M HA 0.101 4.581 4.480 -0.000 0.000 0.265 99 M C 2.064 178.346 176.300 -0.030 0.000 1.066 99 M CA 1.232 56.521 55.300 -0.019 0.000 1.127 99 M CB -0.430 32.146 32.600 -0.041 0.000 1.379 99 M HN 0.164 nan 8.290 nan 0.000 0.420 100 L N -0.493 120.698 121.223 -0.053 0.000 2.093 100 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 100 L C 2.736 179.609 176.870 0.005 0.000 1.085 100 L CA 1.183 55.991 54.840 -0.054 0.000 0.755 100 L CB -0.586 41.404 42.059 -0.115 0.000 0.904 100 L HN 0.288 nan 8.230 nan 0.000 0.435 101 R N 0.177 120.701 120.500 0.041 0.000 2.073 101 R HA -0.166 4.174 4.340 -0.000 0.000 0.234 101 R C 2.284 178.597 176.300 0.021 0.000 1.134 101 R CA 1.281 57.408 56.100 0.046 0.000 0.952 101 R CB 0.019 30.356 30.300 0.062 0.000 0.850 101 R HN 0.130 nan 8.270 nan 0.000 0.433 102 K N 0.718 121.126 120.400 0.013 0.000 2.211 102 K HA -0.081 4.239 4.320 -0.000 0.000 0.203 102 K C 2.042 178.641 176.600 -0.002 0.000 1.050 102 K CA 0.747 57.037 56.287 0.005 0.000 0.945 102 K CB -0.170 32.331 32.500 0.003 0.000 0.732 102 K HN 0.303 nan 8.250 nan 0.000 0.451 103 L N 0.477 121.696 121.223 -0.007 0.000 2.201 103 L HA -0.162 4.178 4.340 -0.000 0.000 0.212 103 L C 0.243 177.107 176.870 -0.009 0.000 1.105 103 L CA 0.556 55.388 54.840 -0.013 0.000 0.775 103 L CB -0.459 41.586 42.059 -0.023 0.000 0.913 103 L HN 0.261 nan 8.230 nan 0.000 0.440 104 D N 1.378 121.776 120.400 -0.004 0.000 2.720 104 D HA -0.252 4.388 4.640 -0.000 0.000 0.229 104 D C 0.137 176.432 176.300 -0.008 0.000 1.198 104 D CA 0.381 54.379 54.000 -0.002 0.000 0.639 104 D CB -0.850 39.949 40.800 -0.001 0.000 1.003 104 D HN 0.342 nan 8.370 nan 0.000 0.411 105 N N 0.738 119.431 118.700 -0.012 0.000 2.438 105 N HA 0.054 4.794 4.740 -0.000 0.000 0.282 105 N C 0.632 176.130 175.510 -0.019 0.000 1.037 105 N CA -0.440 52.600 53.050 -0.017 0.000 0.942 105 N CB 1.136 39.610 38.487 -0.021 0.000 1.136 105 N HN -0.028 nan 8.380 nan 0.000 0.481 106 D N 3.363 123.750 120.400 -0.022 0.000 2.104 106 D HA -0.156 4.484 4.640 -0.000 0.000 0.194 106 D C 1.601 177.877 176.300 -0.040 0.000 0.994 106 D CA 1.401 55.385 54.000 -0.027 0.000 0.830 106 D CB -0.241 40.544 40.800 -0.026 0.000 0.959 106 D HN 0.722 nan 8.370 nan 0.000 0.452 107 A N 1.140 123.933 122.820 -0.045 0.000 1.865 107 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 107 A C 2.490 180.025 177.584 -0.082 0.000 1.191 107 A CA 1.072 53.068 52.037 -0.067 0.000 0.623 107 A CB -0.913 18.056 19.000 -0.051 0.000 0.826 107 A HN 0.184 nan 8.150 nan 0.000 0.444 108 L N -0.510 120.680 121.223 -0.053 0.000 2.012 108 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 108 L C 2.421 179.276 176.870 -0.024 0.000 1.073 108 L CA 1.900 56.715 54.840 -0.042 0.000 0.748 108 L CB -0.843 41.197 42.059 -0.031 0.000 0.891 108 L HN 0.515 nan 8.230 nan 0.000 0.431 109 N N -0.171 118.521 118.700 -0.015 0.000 2.149 109 N HA -0.246 4.494 4.740 -0.000 0.000 0.188 109 N C 1.766 177.269 175.510 -0.011 0.000 1.019 109 N CA 1.167 54.220 53.050 0.004 0.000 0.857 109 N CB -0.188 38.300 38.487 0.001 0.000 0.997 109 N HN 0.392 nan 8.380 nan 0.000 0.426 110 N N 2.089 120.759 118.700 -0.050 0.000 2.120 110 N HA -0.141 4.599 4.740 -0.000 0.000 0.188 110 N C 1.875 177.332 175.510 -0.088 0.000 1.024 110 N CA 1.110 54.116 53.050 -0.074 0.000 0.852 110 N CB 0.051 38.466 38.487 -0.120 0.000 1.003 110 N HN 0.374 nan 8.380 nan 0.000 0.424 111 I N -1.833 118.649 120.570 -0.147 0.000 2.546 111 I HA -0.097 4.073 4.170 -0.000 0.000 0.255 111 I C 1.834 177.983 176.117 0.054 0.000 1.163 111 I CA 0.575 61.808 61.300 -0.111 0.000 1.457 111 I CB -0.204 37.682 38.000 -0.191 0.000 1.092 111 I HN -0.082 nan 8.210 nan 0.000 0.434 112 I N 2.399 123.007 120.570 0.062 0.000 2.202 112 I HA -0.189 3.981 4.170 -0.000 0.000 0.242 112 I C 2.280 178.439 176.117 0.070 0.000 1.091 112 I CA 1.401 62.775 61.300 0.122 0.000 1.368 112 I CB -1.695 36.416 38.000 0.183 0.000 1.058 112 I HN 0.362 nan 8.210 nan 0.000 0.410 113 N N 1.339 120.067 118.700 0.046 0.000 2.120 113 N HA -0.175 4.565 4.740 -0.000 0.000 0.188 113 N C 1.580 177.115 175.510 0.041 0.000 1.024 113 N CA 1.063 54.130 53.050 0.028 0.000 0.852 113 N CB -0.488 38.009 38.487 0.016 0.000 1.003 113 N HN 0.411 nan 8.380 nan 0.000 0.424 114 N N 1.054 119.799 118.700 0.075 0.000 2.188 114 N HA -0.037 4.703 4.740 -0.000 0.000 0.184 114 N C 1.568 177.142 175.510 0.107 0.000 1.018 114 N CA 0.911 54.031 53.050 0.117 0.000 0.858 114 N CB -0.072 38.565 38.487 0.249 0.000 0.989 114 N HN 0.220 nan 8.380 nan 0.000 0.426 115 A N 1.112 123.996 122.820 0.107 0.000 1.969 115 A HA -0.061 4.259 4.320 -0.000 0.000 0.218 115 A C 2.234 179.838 177.584 0.033 0.000 1.169 115 A CA 0.738 52.825 52.037 0.083 0.000 0.635 115 A CB -0.349 18.709 19.000 0.097 0.000 0.810 115 A HN 0.178 nan 8.150 nan 0.000 0.445 116 R N -0.273 120.235 120.500 0.013 0.000 2.127 116 R HA -0.135 4.205 4.340 -0.000 0.000 0.238 116 R C 0.408 176.703 176.300 -0.008 0.000 1.134 116 R CA 1.556 57.644 56.100 -0.020 0.000 0.975 116 R CB -0.140 30.144 30.300 -0.027 0.000 0.865 116 R HN 0.431 nan 8.270 nan 0.000 0.447 117 D N -1.499 118.907 120.400 0.010 0.000 2.328 117 D HA 0.100 4.739 4.640 -0.000 0.000 0.221 117 D C 0.892 177.203 176.300 0.018 0.000 1.072 117 D CA 0.820 54.825 54.000 0.009 0.000 0.850 117 D CB 0.835 41.643 40.800 0.014 0.000 0.922 117 D HN 0.460 nan 8.370 nan 0.000 0.516 118 G N 0.799 109.614 108.800 0.025 0.000 2.157 118 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.248 118 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.248 118 G C 0.449 175.378 174.900 0.049 0.000 0.979 118 G CA 0.082 45.201 45.100 0.032 0.000 0.650 118 G HN 0.454 nan 8.290 nan 0.000 0.529 119 C N 2.312 121.648 119.300 0.061 0.000 2.227 119 C HA 0.715 5.175 4.460 -0.000 0.000 0.333 119 C C 0.837 175.871 174.990 0.074 0.000 1.145 119 C CA -0.087 58.969 59.018 0.064 0.000 1.643 119 C CB -1.089 26.701 27.740 0.083 0.000 2.185 119 C HN 1.145 nan 8.230 nan 0.000 0.497 120 V N 5.030 124.967 119.914 0.040 0.000 2.914 120 V HA 0.805 4.925 4.120 -0.000 0.000 0.314 120 V C -2.555 173.540 176.094 0.001 0.000 1.084 120 V CA -2.112 60.223 62.300 0.059 0.000 0.963 120 V CB 1.845 33.704 31.823 0.060 0.000 1.025 120 V HN 0.655 nan 8.190 nan 0.000 0.432 121 P HA 0.362 nan 4.420 nan 0.000 0.274 121 P C 0.186 177.477 177.300 -0.015 0.000 1.231 121 P CA -0.275 62.816 63.100 -0.015 0.000 0.790 121 P CB 1.887 33.632 31.700 0.076 0.000 0.951 122 L N 0.145 121.342 121.223 -0.044 0.000 2.425 122 L HA 0.123 4.463 4.340 -0.000 0.000 0.215 122 L C 1.324 178.185 176.870 -0.014 0.000 1.065 122 L CA 0.507 55.330 54.840 -0.029 0.000 0.842 122 L CB -0.345 41.685 42.059 -0.049 0.000 1.033 122 L HN 0.513 nan 8.230 nan 0.000 0.474 123 N N 0.059 118.749 118.700 -0.017 0.000 2.531 123 N HA 0.298 5.038 4.740 -0.000 0.000 0.290 123 N C -0.539 174.983 175.510 0.021 0.000 1.257 123 N CA -0.710 52.341 53.050 0.002 0.000 0.863 123 N CB 1.315 39.801 38.487 -0.002 0.000 1.320 123 N HN -0.113 nan 8.380 nan 0.000 0.538 124 I N 0.907 121.498 120.570 0.034 0.000 2.598 124 I HA -0.005 4.165 4.170 -0.000 0.000 0.284 124 I C 0.725 176.888 176.117 0.077 0.000 1.140 124 I CA -0.338 60.994 61.300 0.053 0.000 1.420 124 I CB 0.185 38.215 38.000 0.049 0.000 1.387 124 I HN 0.326 nan 8.210 nan 0.000 0.553 125 I N 9.245 129.875 120.570 0.100 0.000 2.742 125 I HA 0.011 4.181 4.170 -0.000 0.000 0.287 125 I C -1.469 174.763 176.117 0.192 0.000 1.186 125 I CA -1.104 60.289 61.300 0.155 0.000 1.417 125 I CB -0.516 37.589 38.000 0.175 0.000 1.377 125 I HN 0.415 nan 8.210 nan 0.000 0.556 126 P HA 0.342 nan 4.420 nan 0.000 0.281 126 P C -0.008 177.440 177.300 0.246 0.000 1.264 126 P CA -0.513 62.730 63.100 0.238 0.000 0.824 126 P CB 1.873 33.718 31.700 0.241 0.000 1.092 127 L N -0.790 120.510 121.223 0.128 0.000 2.858 127 L HA 0.185 4.525 4.340 -0.000 0.000 0.251 127 L C 0.751 177.630 176.870 0.015 0.000 1.149 127 L CA 0.132 55.009 54.840 0.062 0.000 0.955 127 L CB 0.023 42.108 42.059 0.043 0.000 1.289 127 L HN 0.278 nan 8.230 nan 0.000 0.542 128 T N 0.800 115.376 114.554 0.037 0.000 2.919 128 T HA 0.084 4.434 4.350 -0.000 0.000 0.302 128 T C 0.571 175.259 174.700 -0.019 0.000 1.031 128 T CA 0.141 62.251 62.100 0.015 0.000 1.127 128 T CB 0.946 69.837 68.868 0.038 0.000 0.952 128 T HN 0.002 nan 8.240 nan 0.000 0.540 129 T N 3.403 117.936 114.554 -0.035 0.000 2.817 129 T HA 0.371 4.721 4.350 -0.000 0.000 0.295 129 T C 1.162 175.843 174.700 -0.032 0.000 0.958 129 T CA 0.534 62.598 62.100 -0.060 0.000 1.157 129 T CB 0.058 68.897 68.868 -0.048 0.000 0.898 129 T HN 0.940 nan 8.240 nan 0.000 0.536 130 A N 1.845 124.638 122.820 -0.046 0.000 2.905 130 A HA 0.003 4.323 4.320 -0.000 0.000 0.260 130 A C 0.891 178.515 177.584 0.065 0.000 1.398 130 A CA 0.471 52.514 52.037 0.010 0.000 0.840 130 A CB -2.105 16.901 19.000 0.011 0.000 1.059 130 A HN 1.422 nan 8.150 nan 0.000 0.647 131 A N -0.346 122.528 122.820 0.090 0.000 2.327 131 A HA 0.554 4.874 4.320 -0.000 0.000 0.255 131 A C 0.535 178.257 177.584 0.229 0.000 1.099 131 A CA 0.667 52.792 52.037 0.147 0.000 0.801 131 A CB 0.200 19.300 19.000 0.165 0.000 1.062 131 A HN 0.867 nan 8.150 nan 0.000 0.496 132 K N 0.248 120.754 120.400 0.177 0.000 2.262 132 K HA 0.474 4.794 4.320 -0.000 0.000 0.282 132 K C -1.365 175.308 176.600 0.123 0.000 1.066 132 K CA -0.381 55.993 56.287 0.144 0.000 0.901 132 K CB 0.501 33.046 32.500 0.074 0.000 1.089 132 K HN 0.503 nan 8.250 nan 0.000 0.476 133 L N 4.826 126.093 121.223 0.073 0.000 2.342 133 L HA 0.582 4.922 4.340 -0.000 0.000 0.271 133 L C -1.360 175.394 176.870 -0.193 0.000 1.008 133 L CA -0.419 54.345 54.840 -0.128 0.000 0.818 133 L CB 1.749 43.489 42.059 -0.531 0.000 1.296 133 L HN 0.748 nan 8.230 nan 0.000 0.427 134 M N 5.250 124.724 119.600 -0.210 0.000 2.386 134 M HA 0.716 5.196 4.480 -0.000 0.000 0.293 134 M C -1.382 174.763 176.300 -0.258 0.000 1.120 134 M CA -0.800 54.368 55.300 -0.221 0.000 0.909 134 M CB 2.390 34.912 32.600 -0.129 0.000 1.661 134 M HN 0.489 nan 8.290 nan 0.000 0.452 135 V N 0.606 120.329 119.914 -0.318 0.000 3.087 135 V HA 0.821 4.941 4.120 -0.000 0.000 0.306 135 V C -1.544 174.427 176.094 -0.206 0.000 1.187 135 V CA -0.861 61.266 62.300 -0.288 0.000 0.999 135 V CB 1.852 33.407 31.823 -0.447 0.000 1.049 135 V HN 0.694 nan 8.190 nan 0.000 0.431 136 V N 3.519 123.367 119.914 -0.111 0.000 2.472 136 V HA 0.770 4.890 4.120 -0.000 0.000 0.290 136 V C -0.492 175.612 176.094 0.018 0.000 1.037 136 V CA -0.139 62.138 62.300 -0.039 0.000 0.908 136 V CB 1.727 33.548 31.823 -0.004 0.000 0.985 136 V HN 0.949 nan 8.190 nan 0.000 0.454 137 V N 9.469 129.445 119.914 0.103 0.000 2.326 137 V HA 0.401 4.521 4.120 -0.000 0.000 0.281 137 V C -1.358 174.965 176.094 0.381 0.000 1.015 137 V CA -1.027 61.415 62.300 0.236 0.000 0.823 137 V CB 1.498 33.543 31.823 0.369 0.000 1.009 137 V HN 0.886 nan 8.190 nan 0.000 0.436 138 P HA -0.069 nan 4.420 nan 0.000 0.222 138 P C -0.104 177.250 177.300 0.090 0.000 1.147 138 P CA 1.150 64.375 63.100 0.208 0.000 0.790 138 P CB 0.366 32.116 31.700 0.083 0.000 0.780 139 D N -4.547 115.782 120.400 -0.119 0.000 2.653 139 D HA 0.015 4.655 4.640 -0.000 0.000 0.258 139 D C 0.319 176.208 176.300 -0.685 0.000 1.252 139 D CA -0.911 52.590 54.000 -0.831 0.000 0.777 139 D CB -0.351 40.173 40.800 -0.460 0.000 1.339 139 D HN -0.297 nan 8.370 nan 0.000 0.422 140 Y N 0.816 120.531 120.300 -0.976 0.000 2.315 140 Y HA 0.009 4.559 4.550 -0.000 0.000 0.288 140 Y C 2.093 177.985 175.900 -0.014 0.000 1.154 140 Y CA 2.354 60.301 58.100 -0.256 0.000 1.229 140 Y CB -0.429 37.922 38.460 -0.182 0.000 0.980 140 Y HN 0.612 nan 8.280 nan 0.000 0.540 141 G N -1.098 107.636 108.800 -0.111 0.000 2.480 141 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.216 141 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.216 141 G C 1.689 176.535 174.900 -0.090 0.000 1.200 141 G CA 1.566 46.611 45.100 -0.092 0.000 0.782 141 G HN 0.393 nan 8.290 nan 0.000 0.554 142 T N -0.252 114.277 114.554 -0.041 0.000 2.788 142 T HA -0.154 4.196 4.350 -0.000 0.000 0.268 142 T C 1.945 176.669 174.700 0.040 0.000 1.044 142 T CA 1.302 63.407 62.100 0.009 0.000 1.139 142 T CB -0.326 68.568 68.868 0.043 0.000 0.867 142 T HN 0.378 nan 8.240 nan 0.000 0.454 143 Y N 1.776 122.050 120.300 -0.044 0.000 2.181 143 Y HA -0.120 4.430 4.550 -0.000 0.000 0.288 143 Y C 2.448 178.288 175.900 -0.099 0.000 1.146 143 Y CA 1.530 59.634 58.100 0.007 0.000 1.164 143 Y CB -0.063 38.471 38.460 0.124 0.000 0.982 143 Y HN 0.005 nan 8.280 nan 0.000 0.515 144 K N -0.006 120.324 120.400 -0.117 0.000 2.283 144 K HA -0.129 4.191 4.320 -0.000 0.000 0.202 144 K C 1.392 177.926 176.600 -0.110 0.000 1.048 144 K CA 1.154 57.341 56.287 -0.168 0.000 0.948 144 K CB -0.045 32.255 32.500 -0.332 0.000 0.742 144 K HN 0.348 nan 8.250 nan 0.000 0.458 145 N N -0.205 118.440 118.700 -0.093 0.000 2.459 145 N HA -0.086 4.654 4.740 -0.000 0.000 0.181 145 N C 1.240 176.704 175.510 -0.076 0.000 1.046 145 N CA 1.551 54.563 53.050 -0.063 0.000 0.904 145 N CB 0.425 38.888 38.487 -0.040 0.000 0.964 145 N HN 0.399 nan 8.380 nan 0.000 0.444 146 T N -4.645 109.845 114.554 -0.107 0.000 2.969 146 T HA 0.239 4.589 4.350 -0.000 0.000 0.258 146 T C 0.545 175.173 174.700 -0.121 0.000 0.962 146 T CA -0.319 61.691 62.100 -0.150 0.000 0.903 146 T CB -0.286 68.477 68.868 -0.176 0.000 1.177 146 T HN -0.060 nan 8.240 nan 0.000 0.511 147 C N 2.837 122.025 119.300 -0.187 0.000 2.273 147 C HA 0.752 5.212 4.460 -0.000 0.000 0.328 147 C C -0.343 174.613 174.990 -0.058 0.000 1.275 147 C CA -0.679 58.230 59.018 -0.182 0.000 1.704 147 C CB -0.000 27.307 27.740 -0.722 0.000 2.326 147 C HN 0.601 nan 8.230 nan 0.000 0.517 148 D N 1.498 121.910 120.400 0.020 0.000 2.378 148 D HA 0.500 5.140 4.640 -0.000 0.000 0.265 148 D C 0.658 177.003 176.300 0.075 0.000 1.229 148 D CA 1.250 55.279 54.000 0.049 0.000 0.914 148 D CB 0.134 40.953 40.800 0.033 0.000 1.140 148 D HN 0.968 nan 8.370 nan 0.000 0.516 149 G N 4.020 112.880 108.800 0.100 0.000 2.552 149 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.267 149 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.267 149 G C 0.662 175.627 174.900 0.108 0.000 1.174 149 G CA 0.208 45.368 45.100 0.100 0.000 0.955 149 G HN 0.688 nan 8.290 nan 0.000 0.546 150 N N 0.456 119.212 118.700 0.093 0.000 2.214 150 N HA 0.312 5.052 4.740 -0.000 0.000 0.214 150 N C 0.460 176.039 175.510 0.115 0.000 1.132 150 N CA 0.811 53.918 53.050 0.095 0.000 0.856 150 N CB 0.498 39.030 38.487 0.076 0.000 1.020 150 N HN 0.880 nan 8.380 nan 0.000 0.509 151 T N -1.500 113.128 114.554 0.122 0.000 2.794 151 T HA 0.385 4.735 4.350 -0.000 0.000 0.280 151 T C -0.939 173.891 174.700 0.217 0.000 0.987 151 T CA -0.776 61.419 62.100 0.158 0.000 0.993 151 T CB 1.384 70.316 68.868 0.107 0.000 0.939 151 T HN 0.141 nan 8.240 nan 0.000 0.449 152 F N 2.650 122.665 119.950 0.108 0.000 2.436 152 F HA 0.573 5.100 4.527 -0.000 0.000 0.340 152 F C -0.186 175.754 175.800 0.232 0.000 1.113 152 F CA -0.721 57.330 58.000 0.085 0.000 1.022 152 F CB 1.605 40.623 39.000 0.031 0.000 1.128 152 F HN 0.675 nan 8.300 nan 0.000 0.466 153 T N 6.603 120.952 114.554 -0.342 0.000 2.771 153 T HA 0.462 4.812 4.350 -0.000 0.000 0.281 153 T C -1.869 172.582 174.700 -0.415 0.000 0.982 153 T CA -0.274 61.708 62.100 -0.196 0.000 0.978 153 T CB 0.587 69.382 68.868 -0.122 0.000 0.930 153 T HN 0.514 nan 8.240 nan 0.000 0.447 154 Y N 1.397 121.558 120.300 -0.232 0.000 2.457 154 Y HA 0.421 4.971 4.550 -0.000 0.000 0.322 154 Y C -0.257 175.726 175.900 0.138 0.000 1.218 154 Y CA -0.422 57.541 58.100 -0.228 0.000 1.116 154 Y CB 0.775 38.881 38.460 -0.590 0.000 1.335 154 Y HN 0.948 nan 8.280 nan 0.000 0.452 155 A N 3.342 125.906 122.820 -0.426 0.000 2.846 155 A HA -0.086 4.234 4.320 -0.000 0.000 0.287 155 A C 0.927 178.480 177.584 -0.051 0.000 1.469 155 A CA 1.423 53.290 52.037 -0.284 0.000 0.757 155 A CB -2.291 16.580 19.000 -0.215 0.000 1.033 155 A HN 1.923 nan 8.150 nan 0.000 0.516 156 S N -3.584 112.087 115.700 -0.048 0.000 3.641 156 S HA 0.081 4.551 4.470 -0.000 0.000 0.346 156 S C 0.448 175.044 174.600 -0.006 0.000 1.074 156 S CA 1.471 59.656 58.200 -0.025 0.000 1.026 156 S CB -1.827 61.351 63.200 -0.036 0.000 0.908 156 S HN 2.581 nan 8.310 nan 0.000 0.479 157 A N -0.011 122.838 122.820 0.049 0.000 2.609 157 A HA 0.826 5.146 4.320 -0.000 0.000 0.291 157 A C -0.967 176.618 177.584 0.002 0.000 1.096 157 A CA -0.893 51.123 52.037 -0.035 0.000 0.684 157 A CB 1.180 20.101 19.000 -0.131 0.000 1.282 157 A HN 0.332 nan 8.150 nan 0.000 0.412 158 L N -0.052 121.061 121.223 -0.184 0.000 2.334 158 L HA 0.719 5.059 4.340 -0.000 0.000 0.276 158 L C -1.133 175.602 176.870 -0.224 0.000 1.014 158 L CA -0.461 54.353 54.840 -0.043 0.000 0.815 158 L CB 1.461 43.502 42.059 -0.031 0.000 1.268 158 L HN 0.816 nan 8.230 nan 0.000 0.428 159 W N 0.262 121.633 121.300 0.119 0.000 2.902 159 W HA 0.549 5.209 4.660 -0.000 0.000 0.346 159 W C -0.521 176.077 176.519 0.131 0.000 1.139 159 W CA -0.534 56.902 57.345 0.152 0.000 1.139 159 W CB 1.169 30.789 29.460 0.268 0.000 1.439 159 W HN 0.270 nan 8.180 nan 0.000 0.558 160 E N 1.493 121.879 120.200 0.310 0.000 2.165 160 E HA 0.364 4.714 4.350 -0.000 0.000 0.266 160 E C -0.646 176.052 176.600 0.164 0.000 0.889 160 E CA -0.820 55.694 56.400 0.191 0.000 0.756 160 E CB 1.613 31.382 29.700 0.114 0.000 1.131 160 E HN 0.268 nan 8.360 nan 0.000 0.411 161 I N 3.255 123.898 120.570 0.121 0.000 2.662 161 I HA -0.141 4.029 4.170 -0.000 0.000 0.285 161 I C 1.378 177.518 176.117 0.039 0.000 1.161 161 I CA 0.559 61.887 61.300 0.048 0.000 1.415 161 I CB 0.392 38.410 38.000 0.029 0.000 1.385 161 I HN 0.540 nan 8.210 nan 0.000 0.552 162 Q N 4.770 124.582 119.800 0.019 0.000 2.391 162 Q HA 0.167 4.507 4.340 -0.000 0.000 0.211 162 Q C -0.052 175.946 176.000 -0.004 0.000 0.908 162 Q CA 0.736 56.549 55.803 0.017 0.000 0.920 162 Q CB 0.579 29.331 28.738 0.023 0.000 1.056 162 Q HN 0.712 nan 8.270 nan 0.000 0.523 163 Q N -1.249 118.536 119.800 -0.024 0.000 2.736 163 Q HA 0.396 4.736 4.340 -0.000 0.000 0.273 163 Q C -1.936 174.029 176.000 -0.059 0.000 0.948 163 Q CA -0.521 55.261 55.803 -0.035 0.000 0.854 163 Q CB 1.189 29.905 28.738 -0.036 0.000 1.569 163 Q HN -0.016 nan 8.270 nan 0.000 0.405 164 V N 2.363 122.242 119.914 -0.059 0.000 2.577 164 V HA 0.705 4.825 4.120 -0.000 0.000 0.303 164 V C -0.770 175.266 176.094 -0.098 0.000 1.042 164 V CA -0.710 61.542 62.300 -0.079 0.000 0.872 164 V CB 1.558 33.349 31.823 -0.054 0.000 0.998 164 V HN 0.550 nan 8.190 nan 0.000 0.423 165 V N 4.514 124.358 119.914 -0.116 0.000 2.769 165 V HA 0.663 4.783 4.120 -0.000 0.000 0.312 165 V C -0.667 175.332 176.094 -0.158 0.000 1.061 165 V CA -0.384 61.845 62.300 -0.119 0.000 0.931 165 V CB 2.129 33.898 31.823 -0.091 0.000 1.010 165 V HN 1.062 nan 8.190 nan 0.000 0.433 166 D N 4.480 124.784 120.400 -0.161 0.000 2.511 166 D HA 0.339 4.979 4.640 -0.000 0.000 0.276 166 D C 0.773 176.992 176.300 -0.134 0.000 1.220 166 D CA 0.121 54.002 54.000 -0.199 0.000 1.077 166 D CB 2.026 42.705 40.800 -0.201 0.000 1.126 166 D HN 0.659 nan 8.370 nan 0.000 0.583 167 A N -0.539 122.209 122.820 -0.120 0.000 2.209 167 A HA -0.060 4.260 4.320 -0.000 0.000 0.212 167 A C 1.031 178.588 177.584 -0.045 0.000 1.158 167 A CA 0.814 52.815 52.037 -0.059 0.000 0.742 167 A CB -0.250 18.736 19.000 -0.024 0.000 0.790 167 A HN 0.510 nan 8.150 nan 0.000 0.472 168 D N -1.431 118.936 120.400 -0.056 0.000 2.433 168 D HA 0.195 4.835 4.640 -0.000 0.000 0.211 168 D C 0.304 176.578 176.300 -0.043 0.000 1.114 168 D CA 0.792 54.767 54.000 -0.041 0.000 0.837 168 D CB 0.533 41.309 40.800 -0.040 0.000 0.984 168 D HN 0.204 nan 8.370 nan 0.000 0.505 169 S N -0.271 115.397 115.700 -0.054 0.000 2.659 169 S HA -0.113 4.357 4.470 -0.000 0.000 0.264 169 S C 0.314 174.881 174.600 -0.055 0.000 1.310 169 S CA 0.351 58.520 58.200 -0.052 0.000 1.262 169 S CB -0.539 62.639 63.200 -0.038 0.000 1.548 169 S HN 0.135 nan 8.310 nan 0.000 0.657 170 K N 1.471 121.835 120.400 -0.061 0.000 2.276 170 K HA 0.453 4.773 4.320 -0.000 0.000 0.283 170 K C 0.522 177.078 176.600 -0.073 0.000 1.044 170 K CA -0.439 55.812 56.287 -0.060 0.000 0.944 170 K CB 0.331 32.797 32.500 -0.057 0.000 1.012 170 K HN 0.253 nan 8.250 nan 0.000 0.472 171 I N 1.548 122.081 120.570 -0.062 0.000 3.205 171 I HA -0.126 4.044 4.170 -0.000 0.000 0.287 171 I C 0.381 176.450 176.117 -0.080 0.000 1.266 171 I CA 0.505 61.766 61.300 -0.065 0.000 1.378 171 I CB 0.065 38.037 38.000 -0.048 0.000 1.347 171 I HN 0.151 nan 8.210 nan 0.000 0.603 172 V N 3.266 123.129 119.914 -0.084 0.000 2.817 172 V HA 0.275 4.395 4.120 -0.000 0.000 0.303 172 V C -0.585 175.467 176.094 -0.070 0.000 1.151 172 V CA -1.013 61.228 62.300 -0.098 0.000 0.929 172 V CB 1.856 33.584 31.823 -0.158 0.000 1.030 172 V HN 0.586 nan 8.190 nan 0.000 0.427 173 Q N 2.757 122.524 119.800 -0.055 0.000 2.299 173 Q HA 0.407 4.747 4.340 -0.000 0.000 0.246 173 Q C 0.659 176.648 176.000 -0.019 0.000 0.935 173 Q CA -0.523 55.264 55.803 -0.028 0.000 0.887 173 Q CB 1.487 30.213 28.738 -0.019 0.000 1.223 173 Q HN 0.591 nan 8.270 nan 0.000 0.439 174 L N 1.256 122.489 121.223 0.017 0.000 2.362 174 L HA -0.177 4.163 4.340 -0.000 0.000 0.219 174 L C 2.139 179.042 176.870 0.056 0.000 1.134 174 L CA 1.591 56.466 54.840 0.059 0.000 0.807 174 L CB -0.761 41.356 42.059 0.097 0.000 0.927 174 L HN 0.699 nan 8.230 nan 0.000 0.447 175 S N -0.111 115.607 115.700 0.030 0.000 2.377 175 S HA -0.169 4.301 4.470 -0.000 0.000 0.223 175 S C 1.413 176.018 174.600 0.008 0.000 1.030 175 S CA 0.633 58.850 58.200 0.028 0.000 0.970 175 S CB -0.611 62.599 63.200 0.018 0.000 0.830 175 S HN 0.675 nan 8.310 nan 0.000 0.473 176 E N 1.325 121.516 120.200 -0.016 0.000 2.379 176 E HA 0.156 4.506 4.350 -0.000 0.000 0.209 176 E C -0.209 176.357 176.600 -0.058 0.000 1.284 176 E CA -0.117 56.261 56.400 -0.037 0.000 1.333 176 E CB -0.299 29.372 29.700 -0.048 0.000 1.307 176 E HN 0.482 nan 8.360 nan 0.000 0.441 177 I N 3.355 123.902 120.570 -0.038 0.000 2.925 177 I HA 0.142 4.311 4.170 -0.000 0.000 0.296 177 I C -0.628 175.510 176.117 0.035 0.000 1.413 177 I CA -0.582 60.688 61.300 -0.051 0.000 0.932 177 I CB -0.151 37.747 38.000 -0.171 0.000 1.873 177 I HN 0.232 nan 8.210 nan 0.000 0.619 178 N N 2.564 121.216 118.700 -0.079 0.000 2.432 178 N HA 0.283 5.023 4.740 -0.000 0.000 0.292 178 N C 0.790 175.965 175.510 -0.560 0.000 1.193 178 N CA -0.766 52.199 53.050 -0.142 0.000 0.878 178 N CB 1.593 40.042 38.487 -0.063 0.000 1.252 178 N HN 0.017 nan 8.380 nan 0.000 0.520 179 M N 0.558 119.783 119.600 -0.626 0.000 2.144 179 M HA -0.162 4.318 4.480 -0.000 0.000 0.260 179 M C 0.447 176.508 176.300 -0.399 0.000 1.067 179 M CA 1.823 56.678 55.300 -0.740 0.000 1.095 179 M CB -0.977 31.499 32.600 -0.207 0.000 1.365 179 M HN 0.562 nan 8.290 nan 0.000 0.406 180 D N -1.213 119.050 120.400 -0.228 0.000 2.137 180 D HA -0.119 4.521 4.640 -0.000 0.000 0.202 180 D C 1.636 177.867 176.300 -0.116 0.000 0.970 180 D CA 1.158 55.078 54.000 -0.134 0.000 0.837 180 D CB -0.577 40.175 40.800 -0.079 0.000 0.981 180 D HN 0.423 nan 8.370 nan 0.000 0.475 181 N N 0.767 119.395 118.700 -0.120 0.000 2.416 181 N HA -0.128 4.612 4.740 -0.000 0.000 0.177 181 N C 1.639 177.124 175.510 -0.042 0.000 1.036 181 N CA 1.137 54.145 53.050 -0.071 0.000 0.901 181 N CB 0.088 38.539 38.487 -0.059 0.000 0.976 181 N HN -0.028 nan 8.380 nan 0.000 0.444 182 S N 0.252 115.900 115.700 -0.087 0.000 2.399 182 S HA -0.157 4.313 4.470 -0.000 0.000 0.235 182 S C -0.690 174.027 174.600 0.196 0.000 1.063 182 S CA 1.326 59.581 58.200 0.090 0.000 1.070 182 S CB -1.839 61.310 63.200 -0.085 0.000 0.904 182 S HN 0.328 nan 8.310 nan 0.000 0.456 183 P HA 0.002 nan 4.420 nan 0.000 0.219 183 P C 0.791 178.143 177.300 0.087 0.000 1.146 183 P CA 1.048 64.183 63.100 0.059 0.000 0.808 183 P CB -0.228 31.471 31.700 -0.000 0.000 0.779 184 N N -1.023 117.714 118.700 0.062 0.000 2.461 184 N HA 0.029 4.769 4.740 -0.000 0.000 0.188 184 N C 0.508 176.039 175.510 0.034 0.000 1.134 184 N CA 0.510 53.581 53.050 0.036 0.000 0.878 184 N CB -0.053 38.436 38.487 0.003 0.000 0.972 184 N HN 0.260 nan 8.380 nan 0.000 0.456 185 L N 0.312 121.583 121.223 0.078 0.000 2.360 185 L HA 0.512 4.852 4.340 -0.000 0.000 0.271 185 L C 0.354 177.214 176.870 -0.016 0.000 1.057 185 L CA -1.033 53.776 54.840 -0.051 0.000 0.803 185 L CB 1.191 43.105 42.059 -0.240 0.000 1.207 185 L HN -0.112 nan 8.230 nan 0.000 0.445 186 A N 1.907 124.643 122.820 -0.139 0.000 2.506 186 A HA 0.387 4.707 4.320 -0.000 0.000 0.320 186 A C -1.131 176.374 177.584 -0.132 0.000 1.424 186 A CA -0.420 51.585 52.037 -0.053 0.000 1.044 186 A CB -0.407 18.560 19.000 -0.055 0.000 1.140 186 A HN 0.578 nan 8.150 nan 0.000 0.538 187 W N 2.915 124.207 121.300 -0.014 0.000 2.283 187 W HA 0.502 5.162 4.660 -0.000 0.000 0.341 187 W C -1.494 175.022 176.519 -0.006 0.000 1.206 187 W CA -1.613 55.728 57.345 -0.007 0.000 1.294 187 W CB 0.223 29.686 29.460 0.004 0.000 1.154 187 W HN 0.488 nan 8.180 nan 0.000 0.613 188 P HA 0.294 nan 4.420 nan 0.000 0.276 188 P C -1.279 176.030 177.300 0.015 0.000 1.261 188 P CA -0.272 62.994 63.100 0.277 0.000 0.800 188 P CB 1.039 32.855 31.700 0.193 0.000 1.066 189 L N 0.680 121.881 121.223 -0.037 0.000 2.325 189 L HA 0.419 4.759 4.340 -0.000 0.000 0.278 189 L C 0.336 177.151 176.870 -0.090 0.000 1.023 189 L CA -0.369 54.344 54.840 -0.211 0.000 0.811 189 L CB 0.863 42.677 42.059 -0.409 0.000 1.249 189 L HN 0.279 nan 8.230 nan 0.000 0.431 190 I N 3.568 124.067 120.570 -0.117 0.000 2.330 190 I HA 0.301 4.471 4.170 -0.000 0.000 0.286 190 I C -0.575 175.452 176.117 -0.151 0.000 1.025 190 I CA -0.611 60.619 61.300 -0.117 0.000 1.197 190 I CB 1.332 39.274 38.000 -0.097 0.000 1.358 190 I HN 0.174 nan 8.210 nan 0.000 0.467 191 V N 5.444 125.229 119.914 -0.216 0.000 2.498 191 V HA 0.319 4.439 4.120 -0.000 0.000 0.279 191 V C 0.399 176.310 176.094 -0.306 0.000 1.048 191 V CA -0.198 61.931 62.300 -0.286 0.000 0.967 191 V CB 1.418 32.947 31.823 -0.491 0.000 0.988 191 V HN 0.657 nan 8.190 nan 0.000 0.473 192 T N 4.233 118.658 114.554 -0.215 0.000 2.797 192 T HA 0.806 5.156 4.350 -0.000 0.000 0.279 192 T C -0.129 174.498 174.700 -0.121 0.000 0.991 192 T CA -0.221 61.785 62.100 -0.157 0.000 0.979 192 T CB 1.631 70.447 68.868 -0.086 0.000 0.943 192 T HN 1.043 nan 8.240 nan 0.000 0.444 193 A N 2.878 125.656 122.820 -0.070 0.000 2.609 193 A HA 0.842 5.162 4.320 -0.000 0.000 0.291 193 A C -1.759 175.981 177.584 0.260 0.000 1.096 193 A CA -0.796 51.289 52.037 0.079 0.000 0.684 193 A CB 1.218 20.275 19.000 0.095 0.000 1.282 193 A HN 0.745 nan 8.150 nan 0.000 0.412 194 L N 0.955 122.365 121.223 0.312 0.000 2.334 194 L HA 0.565 4.905 4.340 -0.000 0.000 0.276 194 L C 0.631 177.678 176.870 0.296 0.000 1.014 194 L CA -0.785 54.242 54.840 0.312 0.000 0.815 194 L CB 1.753 43.901 42.059 0.149 0.000 1.268 194 L HN 0.863 nan 8.230 nan 0.000 0.428 195 R N 1.279 121.837 120.500 0.097 0.000 2.570 195 R HA 0.301 4.641 4.340 -0.000 0.000 0.277 195 R C 0.189 176.339 176.300 -0.250 0.000 1.039 195 R CA -0.005 55.803 56.100 -0.488 0.000 1.065 195 R CB 0.894 30.815 30.300 -0.632 0.000 0.964 195 R HN 0.795 nan 8.270 nan 0.000 0.428 196 A N 0.000 122.642 122.820 -0.297 0.000 2.254 196 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 196 A CA 0.000 51.946 52.037 -0.152 0.000 0.836 196 A CB 0.000 18.919 19.000 -0.134 0.000 0.831 196 A HN 0.000 nan 8.150 nan 0.000 0.486