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 3hxd_1_A DATA FIRST_RESID 17 DATA SEQUENCE KRLEREQKLK LYQSATQAVF QKRQAGELDE SVLELTSQIL GANPDFATLW DATA SEQUENCE NCRREVLQHL ETEKSPEESA ALVKAELGFL ESCLRVNPKS YGTWHHRCWL DATA SEQUENCE LSRLPEPNWA RELELCARFL EADERNFHCW DYRRFVAAQA AVAPAEELAF DATA SEQUENCE TDSLITRNFS NYSSWHYRSC LLPQLHPQPX XXXXXRLPEN VLLKELELVQ DATA SEQUENCE NAFFTDPNDQ SAWFYHRWLL GAGSGRCELS VEKSTVLQSE LESCKELQEL DATA SEQUENCE EPENKWCLLT IILLMRALDP LLYEKETLQY FSTLKAVDPM RAAYLDDLRS DATA SEQUENCE KFLLENSVLK MEYA 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 17 K HA 0.000 nan 4.320 nan 0.000 0.191 17 K C 0.000 176.594 176.600 -0.010 0.000 0.988 17 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 17 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 18 R N 0.938 121.432 120.500 -0.010 0.000 2.073 18 R HA 0.422 4.605 4.340 -0.260 0.000 0.234 18 R C 3.025 179.318 176.300 -0.012 0.000 1.134 18 R CA 2.888 58.981 56.100 -0.012 0.000 0.952 18 R CB -1.972 28.322 30.300 -0.010 0.000 0.850 18 R HN 1.426 nan 8.270 nan 0.000 0.433 19 L N 0.261 121.479 121.223 -0.009 0.000 2.079 19 L HA 0.071 4.255 4.340 -0.260 0.000 0.210 19 L C 2.786 179.651 176.870 -0.008 0.000 1.081 19 L CA 3.188 58.024 54.840 -0.008 0.000 0.752 19 L CB -2.028 40.028 42.059 -0.006 0.000 0.896 19 L HN 0.751 nan 8.230 nan 0.000 0.433 20 E N 0.078 120.273 120.200 -0.008 0.000 2.204 20 E HA -0.108 4.086 4.350 -0.260 0.000 0.194 20 E C 2.492 179.085 176.600 -0.011 0.000 0.989 20 E CA 2.315 58.711 56.400 -0.008 0.000 0.824 20 E CB -1.045 28.651 29.700 -0.007 0.000 0.756 20 E HN 0.915 nan 8.360 nan 0.000 0.477 21 R N 0.010 120.500 120.500 -0.017 0.000 2.075 21 R HA 0.066 4.250 4.340 -0.260 0.000 0.232 21 R C 2.563 178.848 176.300 -0.024 0.000 1.126 21 R CA 2.312 58.396 56.100 -0.026 0.000 0.963 21 R CB -1.626 28.655 30.300 -0.031 0.000 0.858 21 R HN 0.767 nan 8.270 nan 0.000 0.435 22 E N -0.215 119.975 120.200 -0.016 0.000 2.204 22 E HA -0.114 4.080 4.350 -0.260 0.000 0.194 22 E C 2.370 178.968 176.600 -0.003 0.000 0.989 22 E CA 1.811 58.205 56.400 -0.011 0.000 0.824 22 E CB -1.083 28.612 29.700 -0.009 0.000 0.756 22 E HN 0.880 nan 8.360 nan 0.000 0.477 23 Q N 0.986 120.785 119.800 -0.003 0.000 2.049 23 Q HA -0.086 4.098 4.340 -0.260 0.000 0.198 23 Q C 2.378 178.385 176.000 0.011 0.000 0.971 23 Q CA 1.638 57.443 55.803 0.003 0.000 0.833 23 Q CB -0.395 28.343 28.738 0.001 0.000 0.896 23 Q HN 0.481 nan 8.270 nan 0.000 0.434 24 K N 0.251 120.656 120.400 0.007 0.000 2.025 24 K HA 0.050 4.214 4.320 -0.260 0.000 0.207 24 K C 2.240 178.867 176.600 0.044 0.000 1.049 24 K CA 0.952 57.251 56.287 0.020 0.000 0.933 24 K CB -0.455 32.043 32.500 -0.004 0.000 0.714 24 K HN 0.464 nan 8.250 nan 0.000 0.438 25 L N 1.254 122.483 121.223 0.011 0.000 1.990 25 L HA -0.277 3.907 4.340 -0.260 0.000 0.213 25 L C 2.447 179.369 176.870 0.087 0.000 1.072 25 L CA 1.793 56.648 54.840 0.025 0.000 0.755 25 L CB -0.355 41.699 42.059 -0.009 0.000 0.889 25 L HN 0.240 nan 8.230 nan 0.000 0.432 26 K N -0.347 120.082 120.400 0.048 0.000 2.097 26 K HA -0.157 4.007 4.320 -0.260 0.000 0.206 26 K C 2.038 178.662 176.600 0.040 0.000 1.049 26 K CA 1.054 57.364 56.287 0.038 0.000 0.933 26 K CB -0.149 32.361 32.500 0.017 0.000 0.717 26 K HN 0.251 nan 8.250 nan 0.000 0.442 27 L N -0.283 120.967 121.223 0.046 0.000 2.017 27 L HA -0.213 3.971 4.340 -0.260 0.000 0.208 27 L C 2.481 179.378 176.870 0.046 0.000 1.073 27 L CA 1.333 56.193 54.840 0.033 0.000 0.745 27 L CB -0.538 41.540 42.059 0.032 0.000 0.894 27 L HN 0.185 nan 8.230 nan 0.000 0.432 28 Y N 0.893 121.172 120.300 -0.035 0.000 2.097 28 Y HA -0.332 4.062 4.550 -0.260 0.000 0.282 28 Y C 2.770 178.642 175.900 -0.047 0.000 1.152 28 Y CA 1.866 59.944 58.100 -0.036 0.000 1.136 28 Y CB -0.157 38.290 38.460 -0.022 0.000 0.975 28 Y HN 0.164 nan 8.280 nan 0.000 0.498 29 Q N -0.434 119.453 119.800 0.144 0.000 2.084 29 Q HA -0.179 4.005 4.340 -0.260 0.000 0.202 29 Q C 2.509 178.468 176.000 -0.069 0.000 0.978 29 Q CA 2.119 57.945 55.803 0.038 0.000 0.844 29 Q CB -0.255 28.527 28.738 0.073 0.000 0.898 29 Q HN 0.626 nan 8.270 nan 0.000 0.426 30 S N 0.495 116.166 115.700 -0.049 0.000 2.368 30 S HA -0.084 4.230 4.470 -0.260 0.000 0.224 30 S C 2.168 176.702 174.600 -0.110 0.000 1.029 30 S CA 0.806 58.967 58.200 -0.065 0.000 0.988 30 S CB -0.353 62.824 63.200 -0.039 0.000 0.838 30 S HN 0.376 nan 8.310 nan 0.000 0.462 31 A N 1.935 124.670 122.820 -0.141 0.000 1.858 31 A HA -0.037 4.127 4.320 -0.260 0.000 0.216 31 A C 2.452 179.874 177.584 -0.269 0.000 1.190 31 A CA 2.144 54.068 52.037 -0.188 0.000 0.617 31 A CB -1.803 17.077 19.000 -0.201 0.000 0.827 31 A HN 0.521 nan 8.150 nan 0.000 0.443 32 T N -0.505 113.823 114.554 -0.377 0.000 2.635 32 T HA -0.200 3.994 4.350 -0.260 0.000 0.267 32 T C 2.564 177.002 174.700 -0.437 0.000 1.040 32 T CA 2.990 64.793 62.100 -0.495 0.000 1.156 32 T CB -0.707 67.857 68.868 -0.507 0.000 0.863 32 T HN 0.778 nan 8.240 nan 0.000 0.430 33 Q N 0.686 120.326 119.800 -0.268 0.000 2.061 33 Q HA 0.030 4.214 4.340 -0.260 0.000 0.204 33 Q C 2.559 178.511 176.000 -0.079 0.000 0.984 33 Q CA 2.205 57.921 55.803 -0.145 0.000 0.846 33 Q CB -1.359 27.332 28.738 -0.078 0.000 0.902 33 Q HN 0.709 nan 8.270 nan 0.000 0.421 34 A N -0.094 122.668 122.820 -0.097 0.000 1.902 34 A HA -0.008 4.156 4.320 -0.260 0.000 0.217 34 A C 2.597 180.150 177.584 -0.051 0.000 1.181 34 A CA 1.784 53.782 52.037 -0.066 0.000 0.623 34 A CB -0.609 18.343 19.000 -0.080 0.000 0.818 34 A HN 0.571 nan 8.150 nan 0.000 0.443 35 V N -0.966 118.892 119.914 -0.093 0.000 2.295 35 V HA -0.222 3.742 4.120 -0.260 0.000 0.246 35 V C 2.356 178.523 176.094 0.122 0.000 1.049 35 V CA 1.970 64.242 62.300 -0.047 0.000 1.024 35 V CB -0.909 30.830 31.823 -0.140 0.000 0.648 35 V HN 0.536 nan 8.190 nan 0.000 0.447 36 F N 1.125 121.011 119.950 -0.107 0.000 2.102 36 F HA -0.207 4.164 4.527 -0.261 0.000 0.298 36 F C 2.862 178.626 175.800 -0.061 0.000 1.105 36 F CA 1.487 59.442 58.000 -0.075 0.000 1.239 36 F CB -1.482 37.490 39.000 -0.046 0.000 0.991 36 F HN 0.291 nan 8.300 nan 0.000 0.474 37 Q N 0.615 120.499 119.800 0.140 0.000 2.061 37 Q HA -0.253 3.931 4.340 -0.260 0.000 0.204 37 Q C 2.184 178.193 176.000 0.015 0.000 0.984 37 Q CA 2.234 58.069 55.803 0.053 0.000 0.846 37 Q CB -1.189 27.566 28.738 0.029 0.000 0.902 37 Q HN 0.477 nan 8.270 nan 0.000 0.421 38 K N -0.513 119.890 120.400 0.006 0.000 2.152 38 K HA -0.121 4.042 4.320 -0.260 0.000 0.206 38 K C 2.429 179.008 176.600 -0.034 0.000 1.048 38 K CA 1.254 57.528 56.287 -0.021 0.000 0.933 38 K CB -0.101 32.380 32.500 -0.033 0.000 0.721 38 K HN 0.435 nan 8.250 nan 0.000 0.447 39 R N 1.100 121.583 120.500 -0.027 0.000 2.062 39 R HA -0.146 4.038 4.340 -0.260 0.000 0.229 39 R C 2.367 178.624 176.300 -0.073 0.000 1.128 39 R CA 1.488 57.551 56.100 -0.060 0.000 0.960 39 R CB -0.026 30.228 30.300 -0.077 0.000 0.855 39 R HN 0.209 nan 8.270 nan 0.000 0.432 40 Q N -0.226 119.535 119.800 -0.065 0.000 2.124 40 Q HA -0.132 4.052 4.340 -0.260 0.000 0.202 40 Q C 1.738 177.710 176.000 -0.048 0.000 0.977 40 Q CA 1.689 57.456 55.803 -0.060 0.000 0.850 40 Q CB -0.078 28.631 28.738 -0.048 0.000 0.901 40 Q HN 0.443 nan 8.270 nan 0.000 0.429 41 A N -0.158 122.638 122.820 -0.040 0.000 2.121 41 A HA 0.069 4.233 4.320 -0.260 0.000 0.218 41 A C 1.560 179.113 177.584 -0.051 0.000 1.154 41 A CA 1.151 53.165 52.037 -0.038 0.000 0.679 41 A CB -0.757 18.224 19.000 -0.031 0.000 0.795 41 A HN 0.671 nan 8.150 nan 0.000 0.458 42 G N -0.660 108.099 108.800 -0.069 0.000 2.160 42 G HA2 -0.232 3.572 3.960 -0.260 0.000 0.244 42 G HA3 -0.232 3.572 3.960 -0.260 0.000 0.244 42 G C -0.179 174.648 174.900 -0.121 0.000 1.022 42 G CA 0.300 45.342 45.100 -0.097 0.000 0.741 42 G HN 0.658 nan 8.290 nan 0.000 0.508 43 E N 0.278 120.420 120.200 -0.096 0.000 2.028 43 E HA 0.328 4.522 4.350 -0.260 0.000 0.275 43 E C 0.753 177.290 176.600 -0.105 0.000 1.171 43 E CA -0.381 55.967 56.400 -0.088 0.000 1.186 43 E CB 0.142 29.810 29.700 -0.054 0.000 1.256 43 E HN 0.465 nan 8.360 nan 0.000 0.474 44 L N 3.841 124.953 121.223 -0.185 0.000 2.415 44 L HA 0.104 4.287 4.340 -0.260 0.000 0.269 44 L C -0.009 176.843 176.870 -0.031 0.000 1.244 44 L CA -0.098 54.642 54.840 -0.167 0.000 1.113 44 L CB -0.942 40.893 42.059 -0.373 0.000 1.352 44 L HN 0.405 nan 8.230 nan 0.000 0.433 45 D N -1.596 118.796 120.400 -0.013 0.000 2.732 45 D HA 0.205 4.689 4.640 -0.260 0.000 0.292 45 D C 0.461 176.757 176.300 -0.008 0.000 1.135 45 D CA -0.745 53.267 54.000 0.019 0.000 1.071 45 D CB 0.784 41.591 40.800 0.012 0.000 1.457 45 D HN -0.047 nan 8.370 nan 0.000 0.547 46 E N -0.628 119.567 120.200 -0.009 0.000 2.268 46 E HA -0.070 4.124 4.350 -0.260 0.000 0.195 46 E C 1.799 178.365 176.600 -0.056 0.000 0.995 46 E CA 1.396 57.777 56.400 -0.031 0.000 0.836 46 E CB -0.210 29.476 29.700 -0.024 0.000 0.763 46 E HN 0.479 nan 8.360 nan 0.000 0.491 47 S N -0.144 115.526 115.700 -0.051 0.000 2.399 47 S HA -0.154 4.160 4.470 -0.260 0.000 0.231 47 S C 2.099 176.646 174.600 -0.088 0.000 1.022 47 S CA 1.054 59.215 58.200 -0.064 0.000 0.983 47 S CB -0.533 62.636 63.200 -0.052 0.000 0.803 47 S HN 0.107 nan 8.310 nan 0.000 0.480 48 V N 1.524 121.386 119.914 -0.087 0.000 2.379 48 V HA -0.060 3.904 4.120 -0.260 0.000 0.245 48 V C 2.495 178.497 176.094 -0.153 0.000 1.044 48 V CA 1.234 63.467 62.300 -0.112 0.000 1.036 48 V CB -0.893 30.875 31.823 -0.092 0.000 0.664 48 V HN 0.337 nan 8.190 nan 0.000 0.453 49 L N -0.109 121.029 121.223 -0.142 0.000 2.079 49 L HA -0.149 4.035 4.340 -0.260 0.000 0.210 49 L C 2.534 179.254 176.870 -0.251 0.000 1.081 49 L CA 1.743 56.463 54.840 -0.200 0.000 0.752 49 L CB -1.065 40.904 42.059 -0.150 0.000 0.896 49 L HN 0.329 nan 8.230 nan 0.000 0.433 50 E N -0.301 119.790 120.200 -0.182 0.000 2.051 50 E HA -0.175 4.018 4.350 -0.260 0.000 0.192 50 E C 2.340 178.832 176.600 -0.180 0.000 0.991 50 E CA 1.228 57.527 56.400 -0.169 0.000 0.799 50 E CB -0.185 29.447 29.700 -0.114 0.000 0.748 50 E HN 0.417 nan 8.360 nan 0.000 0.449 51 L N 0.544 121.664 121.223 -0.173 0.000 2.027 51 L HA -0.176 4.008 4.340 -0.260 0.000 0.206 51 L C 2.773 179.502 176.870 -0.236 0.000 1.074 51 L CA 1.826 56.556 54.840 -0.182 0.000 0.745 51 L CB -0.825 41.131 42.059 -0.172 0.000 0.898 51 L HN 0.241 nan 8.230 nan 0.000 0.433 52 T N -3.320 111.065 114.554 -0.281 0.000 2.833 52 T HA -0.191 4.003 4.350 -0.260 0.000 0.269 52 T C 2.078 176.584 174.700 -0.324 0.000 1.054 52 T CA 1.291 63.181 62.100 -0.350 0.000 1.135 52 T CB -0.572 68.063 68.868 -0.389 0.000 0.869 52 T HN 0.430 nan 8.240 nan 0.000 0.466 53 S N 1.759 117.240 115.700 -0.364 0.000 2.383 53 S HA -0.248 4.066 4.470 -0.260 0.000 0.229 53 S C 2.227 176.803 174.600 -0.040 0.000 1.030 53 S CA 1.261 59.261 58.200 -0.333 0.000 1.002 53 S CB -0.710 62.182 63.200 -0.514 0.000 0.829 53 S HN 0.697 nan 8.310 nan 0.000 0.467 54 Q N 0.567 120.309 119.800 -0.096 0.000 2.050 54 Q HA 0.035 4.219 4.340 -0.260 0.000 0.202 54 Q C 2.281 178.267 176.000 -0.023 0.000 0.980 54 Q CA 1.912 57.690 55.803 -0.043 0.000 0.840 54 Q CB -0.374 28.323 28.738 -0.069 0.000 0.898 54 Q HN 0.651 nan 8.270 nan 0.000 0.424 55 I N 0.099 120.608 120.570 -0.102 0.000 2.277 55 I HA -0.219 3.794 4.170 -0.260 0.000 0.243 55 I C 2.011 178.120 176.117 -0.013 0.000 1.094 55 I CA 0.827 62.078 61.300 -0.082 0.000 1.393 55 I CB -0.095 37.715 38.000 -0.318 0.000 1.078 55 I HN 0.137 nan 8.210 nan 0.000 0.417 56 L N 0.578 121.725 121.223 -0.127 0.000 2.275 56 L HA -0.083 4.101 4.340 -0.260 0.000 0.215 56 L C 2.599 179.445 176.870 -0.040 0.000 1.119 56 L CA 1.121 55.851 54.840 -0.183 0.000 0.790 56 L CB -0.948 40.806 42.059 -0.509 0.000 0.919 56 L HN 0.334 nan 8.230 nan 0.000 0.443 57 G N -0.213 108.612 108.800 0.041 0.000 2.446 57 G HA2 -0.268 3.536 3.960 -0.260 0.000 0.217 57 G HA3 -0.268 3.536 3.960 -0.260 0.000 0.217 57 G C 1.688 176.605 174.900 0.029 0.000 1.168 57 G CA 0.840 45.961 45.100 0.034 0.000 0.771 57 G HN 0.474 nan 8.290 nan 0.000 0.551 58 A N -0.341 122.515 122.820 0.060 0.000 2.021 58 A HA 0.200 4.363 4.320 -0.260 0.000 0.216 58 A C 1.215 178.840 177.584 0.068 0.000 1.163 58 A CA 0.523 52.595 52.037 0.059 0.000 0.676 58 A CB 0.152 19.200 19.000 0.080 0.000 0.818 58 A HN 0.317 nan 8.150 nan 0.000 0.453 59 N N -0.157 118.610 118.700 0.113 0.000 2.733 59 N HA 0.161 4.745 4.740 -0.260 0.000 0.271 59 N C -2.576 173.022 175.510 0.147 0.000 1.720 59 N CA -0.798 52.342 53.050 0.149 0.000 0.803 59 N CB 1.407 40.066 38.487 0.288 0.000 1.208 59 N HN 0.203 nan 8.380 nan 0.000 0.498 60 P HA -0.015 nan 4.420 nan 0.000 0.230 60 P C 0.277 177.794 177.300 0.362 0.000 1.158 60 P CA 0.890 64.125 63.100 0.225 0.000 0.769 60 P CB 0.517 32.349 31.700 0.219 0.000 0.807 61 D N -0.882 119.674 120.400 0.259 0.000 2.340 61 D HA 0.004 4.488 4.640 -0.260 0.000 0.220 61 D C 0.329 176.809 176.300 0.300 0.000 1.039 61 D CA -0.038 54.123 54.000 0.270 0.000 0.866 61 D CB -0.502 40.405 40.800 0.179 0.000 0.913 61 D HN 0.275 nan 8.370 nan 0.000 0.523 62 F N 1.549 121.564 119.950 0.108 0.000 2.651 62 F HA 0.171 4.542 4.527 -0.260 0.000 0.347 62 F C 1.610 177.456 175.800 0.076 0.000 1.284 62 F CA -0.915 57.122 58.000 0.062 0.000 1.175 62 F CB 0.497 39.493 39.000 -0.007 0.000 1.542 62 F HN -0.086 nan 8.300 nan 0.000 0.661 63 A N 2.574 125.681 122.820 0.479 0.000 1.940 63 A HA -0.190 3.974 4.320 -0.260 0.000 0.219 63 A C 2.172 179.927 177.584 0.285 0.000 1.176 63 A CA 2.279 54.555 52.037 0.399 0.000 0.631 63 A CB -0.812 18.360 19.000 0.288 0.000 0.814 63 A HN 0.630 nan 8.150 nan 0.000 0.446 64 T N 0.509 115.243 114.554 0.300 0.000 2.833 64 T HA -0.080 4.114 4.350 -0.260 0.000 0.269 64 T C 1.708 176.388 174.700 -0.034 0.000 1.054 64 T CA 1.385 63.581 62.100 0.159 0.000 1.135 64 T CB -0.345 68.693 68.868 0.283 0.000 0.869 64 T HN 0.406 nan 8.240 nan 0.000 0.466 65 L N -1.220 119.836 121.223 -0.279 0.000 2.141 65 L HA -0.024 4.160 4.340 -0.260 0.000 0.209 65 L C 2.359 179.038 176.870 -0.317 0.000 1.094 65 L CA 1.220 55.792 54.840 -0.447 0.000 0.763 65 L CB -0.537 41.039 42.059 -0.806 0.000 0.908 65 L HN 0.397 nan 8.230 nan 0.000 0.437 66 W N 0.701 121.898 121.300 -0.173 0.000 2.363 66 W HA -0.162 4.342 4.660 -0.260 0.000 0.296 66 W C 2.504 178.880 176.519 -0.239 0.000 1.212 66 W CA 0.360 57.555 57.345 -0.249 0.000 1.260 66 W CB -0.322 29.035 29.460 -0.173 0.000 1.131 66 W HN 0.206 nan 8.180 nan 0.000 0.530 67 N N -0.098 118.646 118.700 0.075 0.000 2.104 67 N HA -0.171 4.413 4.740 -0.260 0.000 0.190 67 N C 1.505 176.977 175.510 -0.063 0.000 1.024 67 N CA 1.797 54.838 53.050 -0.016 0.000 0.853 67 N CB -1.207 37.285 38.487 0.008 0.000 1.008 67 N HN 0.140 nan 8.380 nan 0.000 0.424 68 C N 0.950 120.204 119.300 -0.075 0.000 2.429 68 C HA -0.011 4.292 4.460 -0.260 0.000 0.277 68 C C 2.654 177.595 174.990 -0.081 0.000 1.262 68 C CA 0.268 59.234 59.018 -0.088 0.000 1.733 68 C CB -0.882 26.789 27.740 -0.116 0.000 2.010 68 C HN 0.474 nan 8.230 nan 0.000 0.483 69 R N 0.492 120.933 120.500 -0.098 0.000 2.083 69 R HA -0.115 4.069 4.340 -0.260 0.000 0.237 69 R C 2.470 178.784 176.300 0.024 0.000 1.137 69 R CA 1.361 57.434 56.100 -0.045 0.000 0.951 69 R CB -0.329 29.938 30.300 -0.054 0.000 0.851 69 R HN 0.597 nan 8.270 nan 0.000 0.434 70 R N 0.673 121.130 120.500 -0.071 0.000 2.081 70 R HA -0.149 4.035 4.340 -0.260 0.000 0.235 70 R C 2.132 178.425 176.300 -0.011 0.000 1.131 70 R CA 1.518 57.469 56.100 -0.248 0.000 0.960 70 R CB -0.191 29.656 30.300 -0.755 0.000 0.856 70 R HN 0.399 nan 8.270 nan 0.000 0.436 71 E N 0.138 120.331 120.200 -0.011 0.000 2.106 71 E HA -0.135 4.059 4.350 -0.260 0.000 0.192 71 E C 2.039 178.692 176.600 0.088 0.000 0.984 71 E CA 1.189 57.615 56.400 0.043 0.000 0.806 71 E CB 0.062 29.760 29.700 -0.002 0.000 0.750 71 E HN 0.091 nan 8.360 nan 0.000 0.458 72 V N 1.287 121.239 119.914 0.064 0.000 2.307 72 V HA -0.237 3.727 4.120 -0.260 0.000 0.245 72 V C 2.257 178.442 176.094 0.153 0.000 1.045 72 V CA 1.417 63.772 62.300 0.091 0.000 1.024 72 V CB -0.391 31.452 31.823 0.034 0.000 0.651 72 V HN 0.252 nan 8.190 nan 0.000 0.449 73 L N -0.620 120.706 121.223 0.172 0.000 2.056 73 L HA -0.221 3.963 4.340 -0.260 0.000 0.207 73 L C 2.695 179.699 176.870 0.224 0.000 1.078 73 L CA 1.578 56.547 54.840 0.216 0.000 0.749 73 L CB -0.631 41.624 42.059 0.327 0.000 0.901 73 L HN 0.358 nan 8.230 nan 0.000 0.433 74 Q N -0.879 119.085 119.800 0.273 0.000 2.061 74 Q HA -0.288 3.896 4.340 -0.260 0.000 0.204 74 Q C 2.170 178.269 176.000 0.166 0.000 0.984 74 Q CA 2.078 58.021 55.803 0.233 0.000 0.846 74 Q CB -0.256 28.638 28.738 0.260 0.000 0.902 74 Q HN 0.530 nan 8.270 nan 0.000 0.421 75 H N 0.404 119.524 119.070 0.083 0.000 2.357 75 H HA -0.036 4.364 4.556 -0.260 0.000 0.301 75 H C 1.812 177.166 175.328 0.043 0.000 1.082 75 H CA 1.333 57.412 56.048 0.052 0.000 1.342 75 H CB -0.079 29.704 29.762 0.036 0.000 1.389 75 H HN 0.108 nan 8.280 nan 0.000 0.511 76 L N 0.158 121.398 121.223 0.027 0.000 2.141 76 L HA -0.123 4.061 4.340 -0.260 0.000 0.209 76 L C 2.506 179.344 176.870 -0.053 0.000 1.094 76 L CA 1.517 56.337 54.840 -0.033 0.000 0.763 76 L CB -0.432 41.656 42.059 0.049 0.000 0.908 76 L HN 0.398 nan 8.230 nan 0.000 0.437 77 E N 0.588 120.781 120.200 -0.010 0.000 2.130 77 E HA -0.255 3.939 4.350 -0.260 0.000 0.196 77 E C 2.002 178.575 176.600 -0.046 0.000 0.998 77 E CA 2.276 58.668 56.400 -0.012 0.000 0.806 77 E CB -0.113 29.598 29.700 0.018 0.000 0.738 77 E HN 0.542 nan 8.360 nan 0.000 0.459 78 T N -1.398 113.104 114.554 -0.087 0.000 2.851 78 T HA -0.157 4.037 4.350 -0.260 0.000 0.262 78 T C 1.322 175.957 174.700 -0.107 0.000 1.043 78 T CA 1.085 63.127 62.100 -0.095 0.000 1.140 78 T CB -0.402 68.395 68.868 -0.119 0.000 0.872 78 T HN 0.477 nan 8.240 nan 0.000 0.446 79 E N 0.877 120.981 120.200 -0.159 0.000 2.511 79 E HA 0.412 4.606 4.350 -0.260 0.000 0.214 79 E C -0.251 176.305 176.600 -0.073 0.000 1.062 79 E CA -0.694 55.635 56.400 -0.118 0.000 1.213 79 E CB 0.141 29.749 29.700 -0.153 0.000 1.214 79 E HN 0.361 nan 8.360 nan 0.000 0.441 80 K N 0.487 120.853 120.400 -0.056 0.000 2.512 80 K HA 0.294 4.458 4.320 -0.260 0.000 0.263 80 K C -0.613 175.971 176.600 -0.026 0.000 0.966 80 K CA -0.872 55.395 56.287 -0.033 0.000 0.851 80 K CB 2.104 34.589 32.500 -0.025 0.000 1.395 80 K HN 0.230 nan 8.250 nan 0.000 0.440 81 S N 0.332 116.020 115.700 -0.020 0.000 2.593 81 S HA 0.169 4.483 4.470 -0.260 0.000 0.269 81 S C -1.954 172.635 174.600 -0.017 0.000 1.334 81 S CA -0.915 57.275 58.200 -0.017 0.000 1.015 81 S CB 0.737 63.929 63.200 -0.014 0.000 0.912 81 S HN 0.328 nan 8.310 nan 0.000 0.541 82 P HA -0.075 nan 4.420 nan 0.000 0.216 82 P C 1.815 179.104 177.300 -0.018 0.000 1.154 82 P CA 2.342 65.430 63.100 -0.019 0.000 0.865 82 P CB -0.374 31.315 31.700 -0.019 0.000 0.789 83 E N 0.373 120.564 120.200 -0.015 0.000 2.106 83 E HA -0.225 3.968 4.350 -0.260 0.000 0.192 83 E C 1.898 178.492 176.600 -0.011 0.000 0.984 83 E CA 1.418 57.810 56.400 -0.013 0.000 0.806 83 E CB -1.451 28.242 29.700 -0.012 0.000 0.750 83 E HN 0.448 nan 8.360 nan 0.000 0.458 84 E N 0.210 120.404 120.200 -0.010 0.000 2.110 84 E HA -0.089 4.105 4.350 -0.260 0.000 0.193 84 E C 2.490 179.088 176.600 -0.004 0.000 0.988 84 E CA 1.229 57.625 56.400 -0.007 0.000 0.804 84 E CB -0.019 29.676 29.700 -0.008 0.000 0.745 84 E HN 0.422 nan 8.360 nan 0.000 0.458 85 S N 0.347 116.043 115.700 -0.007 0.000 2.387 85 S HA -0.079 4.235 4.470 -0.260 0.000 0.226 85 S C 2.041 176.637 174.600 -0.006 0.000 1.026 85 S CA 0.762 58.960 58.200 -0.004 0.000 0.972 85 S CB -0.039 63.154 63.200 -0.010 0.000 0.814 85 S HN 0.363 nan 8.310 nan 0.000 0.477 86 A N 1.628 124.440 122.820 -0.013 0.000 1.902 86 A HA 0.080 4.244 4.320 -0.260 0.000 0.217 86 A C 2.329 179.908 177.584 -0.008 0.000 1.181 86 A CA 1.704 53.730 52.037 -0.018 0.000 0.623 86 A CB -1.030 17.957 19.000 -0.022 0.000 0.818 86 A HN 0.507 nan 8.150 nan 0.000 0.443 87 A N -0.423 122.395 122.820 -0.003 0.000 1.902 87 A HA -0.032 4.132 4.320 -0.260 0.000 0.217 87 A C 2.181 179.773 177.584 0.013 0.000 1.181 87 A CA 1.456 53.495 52.037 0.003 0.000 0.623 87 A CB -0.573 18.428 19.000 0.001 0.000 0.818 87 A HN 0.467 nan 8.150 nan 0.000 0.443 88 L N -0.622 120.611 121.223 0.017 0.000 2.083 88 L HA -0.160 4.024 4.340 -0.260 0.000 0.209 88 L C 2.542 179.442 176.870 0.050 0.000 1.083 88 L CA 1.025 55.885 54.840 0.033 0.000 0.752 88 L CB -0.337 41.745 42.059 0.039 0.000 0.899 88 L HN 0.266 nan 8.230 nan 0.000 0.433 89 V N -0.271 119.664 119.914 0.035 0.000 2.358 89 V HA -0.283 3.680 4.120 -0.260 0.000 0.246 89 V C 2.421 178.536 176.094 0.034 0.000 1.047 89 V CA 1.680 64.000 62.300 0.033 0.000 1.035 89 V CB -0.439 31.378 31.823 -0.009 0.000 0.658 89 V HN 0.409 nan 8.190 nan 0.000 0.452 90 K N 0.173 120.585 120.400 0.020 0.000 2.097 90 K HA -0.129 4.035 4.320 -0.260 0.000 0.206 90 K C 2.281 178.910 176.600 0.048 0.000 1.049 90 K CA 1.436 57.736 56.287 0.022 0.000 0.933 90 K CB -0.391 32.114 32.500 0.009 0.000 0.717 90 K HN 0.476 nan 8.250 nan 0.000 0.442 91 A N 1.288 124.141 122.820 0.055 0.000 1.933 91 A HA -0.209 3.955 4.320 -0.260 0.000 0.218 91 A C 2.024 179.688 177.584 0.134 0.000 1.175 91 A CA 1.666 53.748 52.037 0.074 0.000 0.628 91 A CB -0.329 18.699 19.000 0.047 0.000 0.814 91 A HN 0.225 nan 8.150 nan 0.000 0.444 92 E N 0.115 120.403 120.200 0.147 0.000 2.072 92 E HA -0.087 4.107 4.350 -0.260 0.000 0.191 92 E C 1.854 178.594 176.600 0.233 0.000 0.985 92 E CA 0.999 57.547 56.400 0.247 0.000 0.801 92 E CB -0.360 29.485 29.700 0.242 0.000 0.750 92 E HN 0.608 nan 8.360 nan 0.000 0.452 93 L N -0.680 120.618 121.223 0.126 0.000 2.046 93 L HA -0.107 4.077 4.340 -0.260 0.000 0.208 93 L C 2.418 179.329 176.870 0.069 0.000 1.077 93 L CA 1.332 56.214 54.840 0.070 0.000 0.747 93 L CB -0.714 41.364 42.059 0.032 0.000 0.896 93 L HN 0.298 nan 8.230 nan 0.000 0.432 94 G N -0.472 108.385 108.800 0.096 0.000 2.402 94 G HA2 -0.318 3.486 3.960 -0.260 0.000 0.216 94 G HA3 -0.318 3.486 3.960 -0.260 0.000 0.216 94 G C 1.467 176.443 174.900 0.126 0.000 1.162 94 G CA 0.516 45.670 45.100 0.090 0.000 0.777 94 G HN 0.291 nan 8.290 nan 0.000 0.539 95 F N 1.345 121.322 119.950 0.045 0.000 2.095 95 F HA -0.003 4.368 4.527 -0.260 0.000 0.298 95 F C 2.396 178.239 175.800 0.072 0.000 1.104 95 F CA 1.185 59.221 58.000 0.059 0.000 1.232 95 F CB -0.362 38.688 39.000 0.083 0.000 0.987 95 F HN 0.054 nan 8.300 nan 0.000 0.475 96 L N 0.069 121.252 121.223 -0.066 0.000 2.046 96 L HA -0.226 3.958 4.340 -0.260 0.000 0.208 96 L C 2.440 179.140 176.870 -0.283 0.000 1.077 96 L CA 1.879 56.587 54.840 -0.219 0.000 0.747 96 L CB -0.740 41.248 42.059 -0.119 0.000 0.896 96 L HN 0.168 nan 8.230 nan 0.000 0.432 97 E N -0.577 119.526 120.200 -0.162 0.000 2.110 97 E HA -0.179 4.015 4.350 -0.260 0.000 0.193 97 E C 2.286 178.837 176.600 -0.082 0.000 0.988 97 E CA 1.440 57.778 56.400 -0.104 0.000 0.804 97 E CB -0.025 29.668 29.700 -0.012 0.000 0.745 97 E HN 0.351 nan 8.360 nan 0.000 0.458 98 S N 0.205 115.845 115.700 -0.100 0.000 2.382 98 S HA -0.159 4.155 4.470 -0.260 0.000 0.228 98 S C 2.110 176.622 174.600 -0.147 0.000 1.027 98 S CA 0.791 58.939 58.200 -0.087 0.000 0.991 98 S CB -0.238 62.935 63.200 -0.045 0.000 0.823 98 S HN 0.399 nan 8.310 nan 0.000 0.469 99 C N 1.289 120.417 119.300 -0.287 0.000 2.446 99 C HA 0.080 4.384 4.460 -0.260 0.000 0.277 99 C C 2.483 177.342 174.990 -0.217 0.000 1.275 99 C CA 0.356 59.208 59.018 -0.278 0.000 1.727 99 C CB -1.441 26.076 27.740 -0.371 0.000 2.010 99 C HN 0.530 nan 8.230 nan 0.000 0.486 100 L N 0.174 121.227 121.223 -0.283 0.000 2.093 100 L HA -0.131 4.053 4.340 -0.260 0.000 0.208 100 L C 2.868 179.745 176.870 0.012 0.000 1.085 100 L CA 1.378 56.020 54.840 -0.331 0.000 0.755 100 L CB -0.603 41.048 42.059 -0.680 0.000 0.904 100 L HN 0.338 nan 8.230 nan 0.000 0.435 101 R N -0.719 119.841 120.500 0.100 0.000 2.105 101 R HA -0.135 4.049 4.340 -0.260 0.000 0.239 101 R C 2.174 178.498 176.300 0.039 0.000 1.135 101 R CA 1.190 57.350 56.100 0.101 0.000 0.967 101 R CB -0.347 29.965 30.300 0.019 0.000 0.861 101 R HN 0.225 nan 8.270 nan 0.000 0.442 102 V N 0.722 120.633 119.914 -0.005 0.000 2.346 102 V HA -0.092 3.872 4.120 -0.260 0.000 0.244 102 V C 0.649 176.738 176.094 -0.009 0.000 1.037 102 V CA 1.095 63.388 62.300 -0.011 0.000 1.029 102 V CB -0.277 31.531 31.823 -0.026 0.000 0.663 102 V HN 0.273 nan 8.190 nan 0.000 0.454 103 N N 0.327 119.006 118.700 -0.034 0.000 2.664 103 N HA 0.250 4.834 4.740 -0.260 0.000 0.257 103 N C -2.286 173.170 175.510 -0.090 0.000 1.108 103 N CA -1.871 51.154 53.050 -0.042 0.000 0.822 103 N CB 1.767 40.230 38.487 -0.040 0.000 1.199 103 N HN 0.084 nan 8.380 nan 0.000 0.529 104 P HA 0.066 nan 4.420 nan 0.000 0.242 104 P C -0.125 177.195 177.300 0.034 0.000 1.197 104 P CA 0.618 63.715 63.100 -0.004 0.000 0.765 104 P CB 0.246 32.074 31.700 0.214 0.000 0.936 105 K N -0.574 119.743 120.400 -0.138 0.000 2.646 105 K HA 0.190 4.353 4.320 -0.260 0.000 0.206 105 K C 0.256 176.470 176.600 -0.643 0.000 1.069 105 K CA -0.099 55.938 56.287 -0.416 0.000 1.067 105 K CB 0.633 33.027 32.500 -0.177 0.000 0.807 105 K HN -0.098 nan 8.250 nan 0.000 0.482 106 S N 0.051 115.507 115.700 -0.408 0.000 2.452 106 S HA 0.161 4.475 4.470 -0.260 0.000 0.284 106 S C 0.846 175.339 174.600 -0.178 0.000 1.171 106 S CA -0.558 57.502 58.200 -0.233 0.000 1.064 106 S CB 0.368 63.529 63.200 -0.067 0.000 0.967 106 S HN 0.224 nan 8.310 nan 0.000 0.484 107 Y N 3.920 124.232 120.300 0.021 0.000 2.165 107 Y HA -0.013 4.380 4.550 -0.261 0.000 0.286 107 Y C 2.537 178.495 175.900 0.097 0.000 1.155 107 Y CA 1.811 60.009 58.100 0.164 0.000 1.164 107 Y CB -0.785 37.795 38.460 0.200 0.000 0.978 107 Y HN 0.815 nan 8.280 nan 0.000 0.513 108 G N -1.387 107.534 108.800 0.202 0.000 2.408 108 G HA2 -0.206 3.598 3.960 -0.260 0.000 0.217 108 G HA3 -0.206 3.598 3.960 -0.260 0.000 0.217 108 G C 1.695 176.250 174.900 -0.576 0.000 1.150 108 G CA 1.556 46.633 45.100 -0.037 0.000 0.776 108 G HN 0.353 nan 8.290 nan 0.000 0.542 109 T N 0.017 114.301 114.554 -0.450 0.000 2.770 109 T HA -0.117 4.077 4.350 -0.260 0.000 0.263 109 T C 2.005 176.351 174.700 -0.591 0.000 1.039 109 T CA 1.062 62.720 62.100 -0.736 0.000 1.142 109 T CB -0.312 68.273 68.868 -0.471 0.000 0.868 109 T HN 0.516 nan 8.240 nan 0.000 0.435 110 W N 1.054 122.142 121.300 -0.353 0.000 2.363 110 W HA -0.089 4.416 4.660 -0.259 0.000 0.296 110 W C 2.527 178.932 176.519 -0.190 0.000 1.212 110 W CA 0.930 58.089 57.345 -0.311 0.000 1.260 110 W CB -0.402 28.933 29.460 -0.208 0.000 1.131 110 W HN 0.427 nan 8.180 nan 0.000 0.530 111 H N -1.368 117.721 119.070 0.032 0.000 2.389 111 H HA -0.207 4.193 4.556 -0.260 0.000 0.299 111 H C 2.204 177.520 175.328 -0.020 0.000 1.081 111 H CA 1.921 57.977 56.048 0.014 0.000 1.345 111 H CB -0.391 29.390 29.762 0.032 0.000 1.393 111 H HN 0.242 nan 8.280 nan 0.000 0.520 112 H N 0.855 119.680 119.070 -0.409 0.000 2.387 112 H HA -0.107 4.293 4.556 -0.261 0.000 0.299 112 H C 2.575 177.817 175.328 -0.144 0.000 1.090 112 H CA 1.238 57.055 56.048 -0.385 0.000 1.332 112 H CB 0.121 29.433 29.762 -0.751 0.000 1.386 112 H HN 0.301 nan 8.280 nan 0.000 0.516 113 R N -0.118 120.248 120.500 -0.223 0.000 2.081 113 R HA -0.118 4.066 4.340 -0.260 0.000 0.235 113 R C 2.701 179.014 176.300 0.022 0.000 1.131 113 R CA 1.588 57.599 56.100 -0.148 0.000 0.960 113 R CB -0.377 29.750 30.300 -0.289 0.000 0.856 113 R HN 0.320 nan 8.270 nan 0.000 0.436 114 C N -0.573 118.733 119.300 0.009 0.000 2.413 114 C HA -0.148 4.156 4.460 -0.260 0.000 0.276 114 C C 2.274 177.230 174.990 -0.057 0.000 1.236 114 C CA 0.656 59.613 59.018 -0.100 0.000 1.735 114 C CB -1.284 26.191 27.740 -0.442 0.000 2.031 114 C HN 0.759 nan 8.230 nan 0.000 0.474 115 W N 1.240 122.324 121.300 -0.359 0.000 2.318 115 W HA -0.195 4.308 4.660 -0.261 0.000 0.313 115 W C 2.219 178.644 176.519 -0.157 0.000 1.221 115 W CA 1.694 58.872 57.345 -0.278 0.000 1.266 115 W CB -0.646 28.591 29.460 -0.371 0.000 1.150 115 W HN 0.253 nan 8.180 nan 0.000 0.496 116 L N 0.472 121.648 121.223 -0.078 0.000 1.994 116 L HA -0.186 3.998 4.340 -0.260 0.000 0.208 116 L C 2.361 179.104 176.870 -0.211 0.000 1.071 116 L CA 1.866 56.558 54.840 -0.246 0.000 0.745 116 L CB -1.299 40.703 42.059 -0.095 0.000 0.892 116 L HN 0.044 nan 8.230 nan 0.000 0.431 117 L N -0.349 120.861 121.223 -0.020 0.000 2.083 117 L HA -0.149 4.034 4.340 -0.260 0.000 0.209 117 L C 2.678 179.600 176.870 0.087 0.000 1.083 117 L CA 1.918 56.775 54.840 0.029 0.000 0.752 117 L CB -1.542 40.684 42.059 0.278 0.000 0.899 117 L HN 0.590 nan 8.230 nan 0.000 0.433 118 S N 0.215 116.018 115.700 0.173 0.000 2.447 118 S HA -0.168 4.146 4.470 -0.260 0.000 0.233 118 S C 1.728 176.311 174.600 -0.028 0.000 1.006 118 S CA 0.617 58.930 58.200 0.189 0.000 0.957 118 S CB -0.323 63.001 63.200 0.207 0.000 0.773 118 S HN 0.624 nan 8.310 nan 0.000 0.507 119 R N -0.293 120.078 120.500 -0.214 0.000 2.362 119 R HA 0.350 4.534 4.340 -0.260 0.000 0.227 119 R C -0.427 175.758 176.300 -0.191 0.000 0.905 119 R CA -0.515 55.432 56.100 -0.255 0.000 1.067 119 R CB -0.351 29.664 30.300 -0.475 0.000 1.078 119 R HN 0.223 nan 8.270 nan 0.000 0.516 120 L N 2.833 123.952 121.223 -0.173 0.000 2.426 120 L HA 0.205 4.389 4.340 -0.260 0.000 0.271 120 L C -1.369 175.431 176.870 -0.118 0.000 1.169 120 L CA -2.026 52.720 54.840 -0.156 0.000 0.836 120 L CB 0.909 42.850 42.059 -0.197 0.000 1.112 120 L HN -0.045 nan 8.230 nan 0.000 0.465 121 P HA -0.028 nan 4.420 nan 0.000 0.215 121 P C -0.157 177.094 177.300 -0.081 0.000 1.157 121 P CA 1.218 64.274 63.100 -0.073 0.000 0.859 121 P CB 0.282 31.944 31.700 -0.063 0.000 0.786 122 E N 0.632 120.764 120.200 -0.112 0.000 2.795 122 E HA 0.352 4.546 4.350 -0.260 0.000 0.226 122 E C -2.550 173.912 176.600 -0.230 0.000 1.088 122 E CA -1.737 54.583 56.400 -0.133 0.000 0.812 122 E CB -0.483 29.162 29.700 -0.092 0.000 1.328 122 E HN 0.240 nan 8.360 nan 0.000 0.410 123 P HA 0.228 nan 4.420 nan 0.000 0.275 123 P C -0.599 176.298 177.300 -0.672 0.000 1.227 123 P CA -0.562 62.150 63.100 -0.647 0.000 0.781 123 P CB 0.994 32.002 31.700 -1.153 0.000 0.906 124 N N 1.980 120.395 118.700 -0.475 0.000 2.663 124 N HA 0.046 4.630 4.740 -0.260 0.000 0.250 124 N C 0.603 175.983 175.510 -0.217 0.000 1.129 124 N CA -0.318 52.568 53.050 -0.272 0.000 0.995 124 N CB -0.420 37.986 38.487 -0.136 0.000 1.324 124 N HN 0.434 nan 8.380 nan 0.000 0.512 125 W N 2.342 123.625 121.300 -0.028 0.000 2.388 125 W HA -0.079 4.425 4.660 -0.260 0.000 0.294 125 W C 2.155 178.653 176.519 -0.035 0.000 1.212 125 W CA 0.650 57.967 57.345 -0.048 0.000 1.271 125 W CB -0.035 29.368 29.460 -0.095 0.000 1.126 125 W HN 0.584 nan 8.180 nan 0.000 0.535 126 A N 0.611 123.537 122.820 0.176 0.000 1.940 126 A HA -0.229 3.935 4.320 -0.260 0.000 0.219 126 A C 1.967 179.600 177.584 0.083 0.000 1.176 126 A CA 1.801 53.897 52.037 0.098 0.000 0.631 126 A CB -0.816 18.221 19.000 0.060 0.000 0.814 126 A HN 0.336 nan 8.150 nan 0.000 0.446 127 R N -0.585 119.958 120.500 0.072 0.000 2.092 127 R HA -0.123 4.061 4.340 -0.260 0.000 0.231 127 R C 1.788 178.161 176.300 0.121 0.000 1.119 127 R CA 1.409 57.550 56.100 0.069 0.000 0.970 127 R CB -0.117 30.204 30.300 0.035 0.000 0.864 127 R HN 0.478 nan 8.270 nan 0.000 0.440 128 E N 0.742 121.047 120.200 0.176 0.000 2.072 128 E HA -0.167 4.027 4.350 -0.260 0.000 0.191 128 E C 2.090 178.834 176.600 0.241 0.000 0.985 128 E CA 0.834 57.408 56.400 0.289 0.000 0.801 128 E CB -0.182 29.772 29.700 0.423 0.000 0.750 128 E HN 0.401 nan 8.360 nan 0.000 0.452 129 L N 0.801 122.108 121.223 0.139 0.000 2.131 129 L HA -0.196 3.988 4.340 -0.260 0.000 0.210 129 L C 2.520 179.407 176.870 0.027 0.000 1.092 129 L CA 1.174 56.033 54.840 0.032 0.000 0.759 129 L CB -0.253 41.788 42.059 -0.031 0.000 0.903 129 L HN 0.096 nan 8.230 nan 0.000 0.435 130 E N 0.743 120.983 120.200 0.067 0.000 2.107 130 E HA -0.209 3.984 4.350 -0.260 0.000 0.191 130 E C 2.123 178.789 176.600 0.110 0.000 0.982 130 E CA 0.902 57.343 56.400 0.067 0.000 0.809 130 E CB -0.229 29.506 29.700 0.059 0.000 0.756 130 E HN 0.394 nan 8.360 nan 0.000 0.459 131 L N -0.217 121.106 121.223 0.167 0.000 2.012 131 L HA -0.242 3.942 4.340 -0.260 0.000 0.210 131 L C 2.173 179.252 176.870 0.348 0.000 1.073 131 L CA 1.877 56.875 54.840 0.263 0.000 0.748 131 L CB -0.424 41.808 42.059 0.289 0.000 0.891 131 L HN 0.298 nan 8.230 nan 0.000 0.431 132 C N -0.025 119.437 119.300 0.271 0.000 2.413 132 C HA -0.158 4.146 4.460 -0.260 0.000 0.276 132 C C 3.109 178.161 174.990 0.102 0.000 1.236 132 C CA 0.709 59.843 59.018 0.193 0.000 1.735 132 C CB -1.496 26.277 27.740 0.056 0.000 2.031 132 C HN 0.755 nan 8.230 nan 0.000 0.474 133 A N 0.581 123.436 122.820 0.059 0.000 1.917 133 A HA -0.230 3.934 4.320 -0.260 0.000 0.219 133 A C 2.254 179.901 177.584 0.105 0.000 1.182 133 A CA 1.689 53.797 52.037 0.117 0.000 0.633 133 A CB -0.544 18.530 19.000 0.124 0.000 0.819 133 A HN 0.692 nan 8.150 nan 0.000 0.448 134 R N -2.035 118.516 120.500 0.085 0.000 2.075 134 R HA -0.050 4.134 4.340 -0.260 0.000 0.232 134 R C 1.903 178.166 176.300 -0.062 0.000 1.126 134 R CA 1.515 57.610 56.100 -0.009 0.000 0.963 134 R CB -0.473 29.788 30.300 -0.065 0.000 0.858 134 R HN 0.569 nan 8.270 nan 0.000 0.435 135 F N 0.951 120.919 119.950 0.030 0.000 2.234 135 F HA -0.095 4.276 4.527 -0.261 0.000 0.299 135 F C 2.136 177.927 175.800 -0.014 0.000 1.087 135 F CA 1.020 59.041 58.000 0.034 0.000 1.340 135 F CB -0.089 38.981 39.000 0.117 0.000 1.031 135 F HN -0.059 nan 8.300 nan 0.000 0.500 136 L N -0.669 120.608 121.223 0.091 0.000 2.313 136 L HA -0.120 4.064 4.340 -0.260 0.000 0.214 136 L C 2.171 179.049 176.870 0.014 0.000 1.119 136 L CA 0.894 55.715 54.840 -0.031 0.000 0.809 136 L CB -0.503 41.435 42.059 -0.200 0.000 0.933 136 L HN 0.147 nan 8.230 nan 0.000 0.449 137 E N 0.388 120.599 120.200 0.018 0.000 2.110 137 E HA -0.208 3.986 4.350 -0.260 0.000 0.193 137 E C 2.274 178.874 176.600 -0.000 0.000 0.988 137 E CA 1.217 57.619 56.400 0.003 0.000 0.804 137 E CB -0.019 29.674 29.700 -0.012 0.000 0.745 137 E HN 0.505 nan 8.360 nan 0.000 0.458 138 A N 0.819 123.632 122.820 -0.010 0.000 1.898 138 A HA -0.094 4.070 4.320 -0.260 0.000 0.214 138 A C 0.924 178.534 177.584 0.043 0.000 1.183 138 A CA 0.979 53.013 52.037 -0.005 0.000 0.622 138 A CB 0.340 19.309 19.000 -0.052 0.000 0.824 138 A HN 0.122 nan 8.150 nan 0.000 0.444 139 D N -1.507 118.939 120.400 0.076 0.000 2.323 139 D HA 0.184 4.667 4.640 -0.260 0.000 0.242 139 D C 0.058 176.428 176.300 0.118 0.000 1.347 139 D CA -0.381 53.678 54.000 0.099 0.000 0.988 139 D CB 0.838 41.705 40.800 0.113 0.000 1.314 139 D HN 0.267 nan 8.370 nan 0.000 0.564 140 E N 1.847 122.130 120.200 0.139 0.000 2.472 140 E HA -0.055 4.139 4.350 -0.260 0.000 0.200 140 E C 0.754 177.609 176.600 0.425 0.000 1.046 140 E CA 0.539 57.075 56.400 0.227 0.000 0.871 140 E CB 0.376 30.191 29.700 0.191 0.000 0.806 140 E HN 0.192 nan 8.360 nan 0.000 0.533 141 R N 0.472 121.157 120.500 0.308 0.000 2.432 141 R HA 0.093 4.277 4.340 -0.260 0.000 0.260 141 R C 0.156 176.644 176.300 0.313 0.000 0.935 141 R CA -0.159 56.136 56.100 0.326 0.000 1.080 141 R CB -0.402 30.020 30.300 0.203 0.000 1.155 141 R HN -0.003 nan 8.270 nan 0.000 0.531 142 N N 2.022 120.867 118.700 0.243 0.000 2.400 142 N HA -0.071 4.513 4.740 -0.260 0.000 0.267 142 N C 0.852 176.426 175.510 0.107 0.000 1.208 142 N CA -0.141 52.958 53.050 0.081 0.000 0.951 142 N CB 0.186 38.688 38.487 0.025 0.000 1.227 142 N HN 0.135 nan 8.380 nan 0.000 0.488 143 F N 2.983 122.977 119.950 0.072 0.000 2.325 143 F HA 0.017 4.388 4.527 -0.260 0.000 0.299 143 F C 1.748 177.428 175.800 -0.201 0.000 1.090 143 F CA 0.672 58.667 58.000 -0.007 0.000 1.392 143 F CB -0.353 38.562 39.000 -0.141 0.000 1.053 143 F HN 0.440 nan 8.300 nan 0.000 0.521 144 H N -0.138 118.480 119.070 -0.754 0.000 2.353 144 H HA -0.194 4.206 4.556 -0.260 0.000 0.300 144 H C 2.457 177.114 175.328 -1.117 0.000 1.090 144 H CA 1.866 57.358 56.048 -0.927 0.000 1.327 144 H CB -0.803 28.181 29.762 -1.296 0.000 1.383 144 H HN 0.549 nan 8.280 nan 0.000 0.508 145 C N 0.348 119.139 119.300 -0.848 0.000 2.466 145 C HA -0.119 4.185 4.460 -0.260 0.000 0.278 145 C C 2.604 177.378 174.990 -0.360 0.000 1.288 145 C CA 0.120 58.667 59.018 -0.785 0.000 1.722 145 C CB -1.679 25.814 27.740 -0.412 0.000 2.017 145 C HN 0.588 nan 8.230 nan 0.000 0.488 146 W N 1.134 122.313 121.300 -0.201 0.000 2.338 146 W HA -0.088 4.418 4.660 -0.256 0.000 0.304 146 W C 2.285 178.694 176.519 -0.183 0.000 1.212 146 W CA 1.392 58.638 57.345 -0.165 0.000 1.264 146 W CB -0.428 28.956 29.460 -0.126 0.000 1.142 146 W HN 0.306 nan 8.180 nan 0.000 0.512 147 D N -1.136 119.316 120.400 0.087 0.000 2.117 147 D HA -0.245 4.239 4.640 -0.260 0.000 0.197 147 D C 1.712 178.050 176.300 0.064 0.000 0.987 147 D CA 1.393 55.426 54.000 0.056 0.000 0.829 147 D CB -0.886 39.945 40.800 0.052 0.000 0.961 147 D HN 0.159 nan 8.370 nan 0.000 0.460 148 Y N 1.572 121.783 120.300 -0.149 0.000 2.181 148 Y HA -0.152 4.241 4.550 -0.261 0.000 0.288 148 Y C 2.406 178.365 175.900 0.098 0.000 1.146 148 Y CA 1.544 59.637 58.100 -0.012 0.000 1.164 148 Y CB -0.083 38.298 38.460 -0.133 0.000 0.982 148 Y HN -0.180 nan 8.280 nan 0.000 0.515 149 R N 0.136 120.620 120.500 -0.026 0.000 2.096 149 R HA -0.165 4.019 4.340 -0.260 0.000 0.235 149 R C 2.345 178.579 176.300 -0.110 0.000 1.127 149 R CA 1.540 57.577 56.100 -0.106 0.000 0.968 149 R CB -0.145 30.075 30.300 -0.134 0.000 0.861 149 R HN 0.329 nan 8.270 nan 0.000 0.440 150 R N -0.647 119.822 120.500 -0.052 0.000 2.092 150 R HA -0.146 4.037 4.340 -0.260 0.000 0.231 150 R C 2.160 178.427 176.300 -0.056 0.000 1.119 150 R CA 1.576 57.666 56.100 -0.017 0.000 0.970 150 R CB -0.408 29.905 30.300 0.022 0.000 0.864 150 R HN 0.243 nan 8.270 nan 0.000 0.440 151 F N 1.156 120.987 119.950 -0.199 0.000 2.102 151 F HA -0.199 4.172 4.527 -0.261 0.000 0.298 151 F C 1.939 177.487 175.800 -0.419 0.000 1.105 151 F CA 1.326 59.175 58.000 -0.251 0.000 1.239 151 F CB -0.414 38.463 39.000 -0.205 0.000 0.991 151 F HN -0.292 nan 8.300 nan 0.000 0.474 152 V N 0.948 120.450 119.914 -0.687 0.000 2.343 152 V HA -0.290 3.673 4.120 -0.260 0.000 0.247 152 V C 2.828 178.513 176.094 -0.682 0.000 1.051 152 V CA 1.791 63.599 62.300 -0.821 0.000 1.036 152 V CB -1.683 29.906 31.823 -0.391 0.000 0.654 152 V HN 0.534 nan 8.190 nan 0.000 0.451 153 A N -0.045 122.536 122.820 -0.398 0.000 1.902 153 A HA -0.114 4.050 4.320 -0.260 0.000 0.217 153 A C 2.417 179.805 177.584 -0.325 0.000 1.181 153 A CA 2.153 54.026 52.037 -0.273 0.000 0.623 153 A CB -0.726 18.214 19.000 -0.100 0.000 0.818 153 A HN 0.563 nan 8.150 nan 0.000 0.443 154 A N -1.108 121.497 122.820 -0.357 0.000 1.855 154 A HA -0.160 4.004 4.320 -0.260 0.000 0.215 154 A C 2.112 179.412 177.584 -0.474 0.000 1.191 154 A CA 1.548 53.389 52.037 -0.326 0.000 0.613 154 A CB -0.561 18.292 19.000 -0.246 0.000 0.829 154 A HN 0.478 nan 8.150 nan 0.000 0.442 155 Q N -0.522 118.797 119.800 -0.800 0.000 2.135 155 Q HA -0.144 4.040 4.340 -0.260 0.000 0.204 155 Q C 2.014 177.453 176.000 -0.934 0.000 0.981 155 Q CA 1.672 56.874 55.803 -1.002 0.000 0.856 155 Q CB -0.536 27.106 28.738 -1.827 0.000 0.902 155 Q HN 0.657 nan 8.270 nan 0.000 0.425 156 A N -0.300 121.959 122.820 -0.936 0.000 2.307 156 A HA 0.455 4.619 4.320 -0.260 0.000 0.218 156 A C 1.010 178.430 177.584 -0.273 0.000 1.228 156 A CA 0.657 52.363 52.037 -0.552 0.000 0.857 156 A CB -0.030 18.718 19.000 -0.419 0.000 0.897 156 A HN 0.282 nan 8.150 nan 0.000 0.495 157 A N -0.890 121.768 122.820 -0.271 0.000 2.640 157 A HA -0.109 4.055 4.320 -0.260 0.000 0.300 157 A C 0.331 177.839 177.584 -0.126 0.000 1.499 157 A CA 0.744 52.681 52.037 -0.166 0.000 0.759 157 A CB -2.561 16.369 19.000 -0.117 0.000 1.048 157 A HN 0.873 nan 8.150 nan 0.000 0.450 158 V N 0.137 119.967 119.914 -0.140 0.000 2.555 158 V HA 0.457 4.421 4.120 -0.260 0.000 0.286 158 V C 1.167 177.217 176.094 -0.074 0.000 1.044 158 V CA 0.082 62.325 62.300 -0.096 0.000 1.026 158 V CB 0.999 32.764 31.823 -0.098 0.000 0.981 158 V HN 1.413 nan 8.190 nan 0.000 0.480 159 A N 7.041 129.827 122.820 -0.058 0.000 2.425 159 A HA 0.479 4.643 4.320 -0.260 0.000 0.249 159 A C -1.071 176.481 177.584 -0.054 0.000 1.084 159 A CA -1.134 50.871 52.037 -0.054 0.000 0.781 159 A CB 0.039 19.011 19.000 -0.048 0.000 1.019 159 A HN 0.720 nan 8.150 nan 0.000 0.490 160 P HA -0.259 nan 4.420 nan 0.000 0.217 160 P C 1.604 178.856 177.300 -0.079 0.000 1.151 160 P CA 2.480 65.531 63.100 -0.081 0.000 0.849 160 P CB 0.125 31.777 31.700 -0.080 0.000 0.787 161 A N -0.536 122.248 122.820 -0.061 0.000 1.902 161 A HA -0.227 3.936 4.320 -0.260 0.000 0.217 161 A C 2.149 179.718 177.584 -0.024 0.000 1.181 161 A CA 1.838 53.848 52.037 -0.044 0.000 0.623 161 A CB -1.132 17.844 19.000 -0.039 0.000 0.818 161 A HN 0.126 nan 8.150 nan 0.000 0.443 162 E N 0.040 120.228 120.200 -0.019 0.000 2.072 162 E HA -0.130 4.064 4.350 -0.260 0.000 0.191 162 E C 2.042 178.664 176.600 0.035 0.000 0.985 162 E CA 1.264 57.667 56.400 0.006 0.000 0.801 162 E CB -0.127 29.570 29.700 -0.005 0.000 0.750 162 E HN 0.517 nan 8.360 nan 0.000 0.452 163 E N 0.107 120.310 120.200 0.005 0.000 2.150 163 E HA -0.146 4.048 4.350 -0.260 0.000 0.193 163 E C 2.025 178.621 176.600 -0.007 0.000 0.985 163 E CA 0.418 56.836 56.400 0.030 0.000 0.814 163 E CB -0.160 29.502 29.700 -0.063 0.000 0.752 163 E HN 0.164 nan 8.360 nan 0.000 0.466 164 L N 0.878 122.059 121.223 -0.071 0.000 2.046 164 L HA -0.085 4.099 4.340 -0.260 0.000 0.208 164 L C 2.206 179.066 176.870 -0.018 0.000 1.077 164 L CA 1.804 56.599 54.840 -0.075 0.000 0.747 164 L CB -0.762 41.262 42.059 -0.059 0.000 0.896 164 L HN 0.036 nan 8.230 nan 0.000 0.432 165 A N -1.289 121.545 122.820 0.024 0.000 1.933 165 A HA -0.266 3.898 4.320 -0.260 0.000 0.218 165 A C 2.262 179.890 177.584 0.073 0.000 1.175 165 A CA 1.685 53.743 52.037 0.034 0.000 0.628 165 A CB -1.085 17.941 19.000 0.044 0.000 0.814 165 A HN 0.491 nan 8.150 nan 0.000 0.444 166 F N 2.134 122.083 119.950 -0.002 0.000 2.095 166 F HA -0.221 4.150 4.527 -0.259 0.000 0.298 166 F C 2.726 178.555 175.800 0.048 0.000 1.104 166 F CA 2.499 60.523 58.000 0.040 0.000 1.232 166 F CB -0.727 38.331 39.000 0.097 0.000 0.987 166 F HN 0.350 nan 8.300 nan 0.000 0.475 167 T N -2.526 112.037 114.554 0.014 0.000 2.788 167 T HA -0.246 3.948 4.350 -0.260 0.000 0.268 167 T C 2.001 176.533 174.700 -0.280 0.000 1.044 167 T CA 1.474 63.494 62.100 -0.134 0.000 1.139 167 T CB -0.907 67.895 68.868 -0.110 0.000 0.867 167 T HN 0.492 nan 8.240 nan 0.000 0.454 168 D N 1.846 122.117 120.400 -0.215 0.000 2.092 168 D HA -0.183 4.300 4.640 -0.260 0.000 0.193 168 D C 2.501 178.672 176.300 -0.215 0.000 0.994 168 D CA 2.126 55.995 54.000 -0.219 0.000 0.828 168 D CB -0.195 40.529 40.800 -0.127 0.000 0.963 168 D HN 0.617 nan 8.370 nan 0.000 0.450 169 S N 0.189 115.775 115.700 -0.190 0.000 2.370 169 S HA -0.184 4.129 4.470 -0.260 0.000 0.226 169 S C 2.264 176.730 174.600 -0.224 0.000 1.033 169 S CA 0.756 58.851 58.200 -0.176 0.000 1.011 169 S CB -0.608 62.505 63.200 -0.145 0.000 0.852 169 S HN 0.194 nan 8.310 nan 0.000 0.457 170 L N 1.128 122.155 121.223 -0.326 0.000 2.141 170 L HA 0.187 4.371 4.340 -0.260 0.000 0.209 170 L C 2.414 179.144 176.870 -0.233 0.000 1.094 170 L CA 1.277 55.943 54.840 -0.289 0.000 0.763 170 L CB -0.621 41.237 42.059 -0.336 0.000 0.908 170 L HN 0.364 nan 8.230 nan 0.000 0.437 171 I N -1.269 119.113 120.570 -0.313 0.000 2.353 171 I HA -0.228 3.785 4.170 -0.260 0.000 0.248 171 I C 2.329 178.325 176.117 -0.202 0.000 1.119 171 I CA 1.556 62.641 61.300 -0.359 0.000 1.417 171 I CB -0.451 37.145 38.000 -0.673 0.000 1.078 171 I HN 0.382 nan 8.210 nan 0.000 0.421 172 T N -0.848 113.606 114.554 -0.167 0.000 2.978 172 T HA -0.111 4.083 4.350 -0.260 0.000 0.262 172 T C 1.941 176.600 174.700 -0.068 0.000 1.063 172 T CA 0.520 62.562 62.100 -0.097 0.000 1.140 172 T CB -0.376 68.442 68.868 -0.083 0.000 0.886 172 T HN 0.409 nan 8.240 nan 0.000 0.470 173 R N 2.840 123.293 120.500 -0.078 0.000 2.148 173 R HA 0.040 4.224 4.340 -0.260 0.000 0.223 173 R C 0.363 176.643 176.300 -0.033 0.000 1.088 173 R CA 1.109 57.177 56.100 -0.053 0.000 0.985 173 R CB -0.526 29.737 30.300 -0.061 0.000 0.880 173 R HN 0.641 nan 8.270 nan 0.000 0.451 174 N N -2.372 116.307 118.700 -0.035 0.000 3.356 174 N HA 0.134 4.718 4.740 -0.260 0.000 0.246 174 N C -0.446 175.063 175.510 -0.002 0.000 1.480 174 N CA -0.176 52.869 53.050 -0.009 0.000 0.877 174 N CB -0.096 38.392 38.487 0.001 0.000 1.431 174 N HN -0.126 nan 8.380 nan 0.000 0.500 175 F N -0.722 119.244 119.950 0.026 0.000 2.173 175 F HA 0.673 5.044 4.527 -0.260 0.000 0.219 175 F C 1.548 177.383 175.800 0.059 0.000 0.794 175 F CA -0.190 57.839 58.000 0.048 0.000 1.131 175 F CB -1.120 37.919 39.000 0.066 0.000 2.087 175 F HN 0.833 nan 8.300 nan 0.000 0.628 176 S N -0.062 115.690 115.700 0.087 0.000 3.608 176 S HA -0.205 4.109 4.470 -0.260 0.000 0.382 176 S C 0.205 174.875 174.600 0.118 0.000 0.945 176 S CA 0.913 59.178 58.200 0.110 0.000 1.256 176 S CB -2.025 61.237 63.200 0.105 0.000 0.913 176 S HN 0.706 nan 8.310 nan 0.000 0.518 177 N N -1.104 117.672 118.700 0.127 0.000 2.236 177 N HA 0.178 4.762 4.740 -0.260 0.000 0.196 177 N C 1.261 176.846 175.510 0.125 0.000 1.114 177 N CA -0.157 52.930 53.050 0.061 0.000 0.859 177 N CB 0.032 38.539 38.487 0.033 0.000 0.982 177 N HN 0.517 nan 8.380 nan 0.000 0.493 178 Y N 1.797 122.161 120.300 0.106 0.000 2.114 178 Y HA -0.269 4.119 4.550 -0.270 0.000 0.282 178 Y C 2.320 178.216 175.900 -0.007 0.000 1.165 178 Y CA 1.618 59.769 58.100 0.085 0.000 1.148 178 Y CB -0.076 38.379 38.460 -0.008 0.000 0.972 178 Y HN 0.025 nan 8.280 nan 0.000 0.504 179 S N -0.854 114.880 115.700 0.056 0.000 2.382 179 S HA -0.186 4.128 4.470 -0.260 0.000 0.228 179 S C 2.123 176.389 174.600 -0.556 0.000 1.027 179 S CA 1.327 59.357 58.200 -0.283 0.000 0.991 179 S CB -0.402 62.548 63.200 -0.416 0.000 0.823 179 S HN 0.471 nan 8.310 nan 0.000 0.469 180 S N 0.569 116.034 115.700 -0.392 0.000 2.355 180 S HA -0.068 4.246 4.470 -0.260 0.000 0.222 180 S C 1.439 175.798 174.600 -0.401 0.000 1.031 180 S CA 0.900 58.854 58.200 -0.409 0.000 0.993 180 S CB -0.483 62.512 63.200 -0.343 0.000 0.859 180 S HN 0.658 nan 8.310 nan 0.000 0.453 181 W N 1.178 122.261 121.300 -0.362 0.000 2.363 181 W HA -0.132 4.385 4.660 -0.238 0.000 0.296 181 W C 2.548 178.825 176.519 -0.405 0.000 1.212 181 W CA 1.232 58.250 57.345 -0.545 0.000 1.260 181 W CB -0.521 28.542 29.460 -0.663 0.000 1.131 181 W HN 0.474 nan 8.180 nan 0.000 0.530 182 H N -1.492 117.457 119.070 -0.203 0.000 2.319 182 H HA -0.306 4.093 4.556 -0.263 0.000 0.299 182 H C 2.113 177.390 175.328 -0.086 0.000 1.092 182 H CA 2.308 58.246 56.048 -0.184 0.000 1.302 182 H CB -0.860 28.783 29.762 -0.198 0.000 1.373 182 H HN 0.112 nan 8.280 nan 0.000 0.497 183 Y N 1.688 121.746 120.300 -0.404 0.000 2.165 183 Y HA -0.165 4.228 4.550 -0.262 0.000 0.286 183 Y C 2.468 178.227 175.900 -0.235 0.000 1.155 183 Y CA 1.760 59.650 58.100 -0.351 0.000 1.164 183 Y CB -0.491 37.778 38.460 -0.318 0.000 0.978 183 Y HN 0.188 nan 8.280 nan 0.000 0.513 184 R N -0.328 120.083 120.500 -0.148 0.000 2.091 184 R HA -0.179 4.005 4.340 -0.260 0.000 0.238 184 R C 2.585 178.913 176.300 0.047 0.000 1.136 184 R CA 1.840 57.892 56.100 -0.080 0.000 0.959 184 R CB -0.647 29.638 30.300 -0.024 0.000 0.856 184 R HN 0.490 nan 8.270 nan 0.000 0.437 185 S N -0.261 115.444 115.700 0.010 0.000 2.419 185 S HA -0.148 4.166 4.470 -0.260 0.000 0.233 185 S C 2.069 176.576 174.600 -0.154 0.000 1.016 185 S CA 1.248 59.350 58.200 -0.164 0.000 0.974 185 S CB -0.336 62.452 63.200 -0.687 0.000 0.786 185 S HN 0.386 nan 8.310 nan 0.000 0.492 186 C N 0.471 119.652 119.300 -0.198 0.000 2.504 186 C HA 0.424 4.728 4.460 -0.260 0.000 0.279 186 C C 2.537 177.502 174.990 -0.043 0.000 1.358 186 C CA -0.207 58.744 59.018 -0.111 0.000 1.747 186 C CB -1.318 26.353 27.740 -0.115 0.000 2.037 186 C HN 0.562 nan 8.230 nan 0.000 0.503 187 L N 0.204 121.370 121.223 -0.095 0.000 2.095 187 L HA -0.025 4.158 4.340 -0.260 0.000 0.204 187 L C 2.493 179.360 176.870 -0.004 0.000 1.080 187 L CA 1.098 55.870 54.840 -0.112 0.000 0.759 187 L CB -0.534 41.359 42.059 -0.277 0.000 0.914 187 L HN 0.312 nan 8.230 nan 0.000 0.439 188 L N 0.007 121.278 121.223 0.079 0.000 1.990 188 L HA -0.191 3.993 4.340 -0.260 0.000 0.213 188 L C -0.174 176.826 176.870 0.217 0.000 1.072 188 L CA 1.691 56.642 54.840 0.186 0.000 0.755 188 L CB -1.760 40.454 42.059 0.259 0.000 0.889 188 L HN 0.212 nan 8.230 nan 0.000 0.432 189 P HA -0.196 nan 4.420 nan 0.000 0.218 189 P C 1.382 178.741 177.300 0.098 0.000 1.146 189 P CA 1.303 64.497 63.100 0.156 0.000 0.813 189 P CB -0.011 31.776 31.700 0.145 0.000 0.778 190 Q N -1.046 118.784 119.800 0.050 0.000 2.172 190 Q HA -0.017 4.167 4.340 -0.260 0.000 0.200 190 Q C 1.993 177.960 176.000 -0.057 0.000 0.964 190 Q CA 0.876 56.678 55.803 -0.001 0.000 0.855 190 Q CB -0.475 28.253 28.738 -0.017 0.000 0.918 190 Q HN 0.308 nan 8.270 nan 0.000 0.444 191 L N -0.077 121.085 121.223 -0.101 0.000 2.376 191 L HA -0.082 4.101 4.340 -0.260 0.000 0.219 191 L C 0.576 177.079 176.870 -0.612 0.000 1.133 191 L CA 0.617 55.257 54.840 -0.334 0.000 0.816 191 L CB 0.095 41.925 42.059 -0.382 0.000 0.933 191 L HN 0.278 nan 8.230 nan 0.000 0.449 192 H N -0.487 118.587 119.070 0.008 0.000 2.511 192 H HA 0.268 4.668 4.556 -0.260 0.000 0.228 192 H C -2.347 172.986 175.328 0.009 0.000 1.424 192 H CA -1.634 54.417 56.048 0.006 0.000 1.321 192 H CB 0.168 29.933 29.762 0.004 0.000 1.720 192 H HN 0.027 nan 8.280 nan 0.000 0.512 193 P HA 0.201 nan 4.420 nan 0.000 0.281 193 P C 0.145 177.471 177.300 0.044 0.000 1.286 193 P CA 0.140 63.267 63.100 0.045 0.000 0.772 193 P CB 1.055 32.764 31.700 0.015 0.000 0.862 194 Q N 3.786 123.614 119.800 0.047 0.000 2.297 194 Q HA 0.649 4.833 4.340 -0.260 0.000 0.268 194 Q C -1.834 174.184 176.000 0.030 0.000 1.045 194 Q CA -1.322 54.502 55.803 0.035 0.000 0.861 194 Q CB -1.415 27.343 28.738 0.033 0.000 1.344 194 Q HN 0.443 nan 8.270 nan 0.000 0.452 203 L N 1.083 122.200 121.223 -0.177 0.000 2.467 203 L HA 0.488 4.672 4.340 -0.260 0.000 0.270 203 L C -1.707 175.058 176.870 -0.175 0.000 1.205 203 L CA -1.903 52.833 54.840 -0.173 0.000 0.828 203 L CB 0.435 42.356 42.059 -0.230 0.000 1.101 203 L HN 0.332 nan 8.230 nan 0.000 0.479 204 P HA 0.025 nan 4.420 nan 0.000 0.267 204 P C 0.549 177.748 177.300 -0.168 0.000 1.200 204 P CA -0.158 62.838 63.100 -0.174 0.000 0.772 204 P CB 0.491 32.061 31.700 -0.217 0.000 0.855 205 E N 2.676 122.803 120.200 -0.122 0.000 2.110 205 E HA -0.277 3.917 4.350 -0.260 0.000 0.193 205 E C 1.589 178.130 176.600 -0.098 0.000 0.988 205 E CA 1.318 57.654 56.400 -0.107 0.000 0.804 205 E CB -0.155 29.498 29.700 -0.079 0.000 0.745 205 E HN 0.475 nan 8.360 nan 0.000 0.458 206 N N 0.501 119.146 118.700 -0.092 0.000 2.120 206 N HA -0.159 4.425 4.740 -0.260 0.000 0.188 206 N C 1.901 177.363 175.510 -0.081 0.000 1.024 206 N CA 1.782 54.790 53.050 -0.070 0.000 0.852 206 N CB -0.590 37.867 38.487 -0.051 0.000 1.003 206 N HN 0.122 nan 8.380 nan 0.000 0.424 207 V N 1.362 121.192 119.914 -0.139 0.000 2.295 207 V HA -0.179 3.785 4.120 -0.260 0.000 0.246 207 V C 2.697 178.732 176.094 -0.098 0.000 1.049 207 V CA 1.271 63.484 62.300 -0.144 0.000 1.024 207 V CB -0.792 30.832 31.823 -0.332 0.000 0.648 207 V HN 0.200 nan 8.190 nan 0.000 0.447 208 L N -0.443 120.699 121.223 -0.134 0.000 2.042 208 L HA -0.163 4.020 4.340 -0.260 0.000 0.210 208 L C 2.223 179.043 176.870 -0.084 0.000 1.076 208 L CA 1.888 56.646 54.840 -0.137 0.000 0.749 208 L CB -0.447 41.504 42.059 -0.179 0.000 0.893 208 L HN 0.206 nan 8.230 nan 0.000 0.432 209 L N -0.985 120.199 121.223 -0.066 0.000 2.046 209 L HA -0.250 3.934 4.340 -0.260 0.000 0.208 209 L C 2.579 179.443 176.870 -0.010 0.000 1.077 209 L CA 1.440 56.259 54.840 -0.036 0.000 0.747 209 L CB -0.544 41.496 42.059 -0.032 0.000 0.896 209 L HN 0.239 nan 8.230 nan 0.000 0.432 210 K N -0.438 119.959 120.400 -0.005 0.000 2.057 210 K HA -0.165 3.999 4.320 -0.260 0.000 0.207 210 K C 2.152 178.783 176.600 0.052 0.000 1.049 210 K CA 1.087 57.386 56.287 0.020 0.000 0.931 210 K CB 0.003 32.517 32.500 0.023 0.000 0.714 210 K HN 0.159 nan 8.250 nan 0.000 0.440 211 E N 0.956 121.196 120.200 0.067 0.000 2.077 211 E HA -0.149 4.045 4.350 -0.260 0.000 0.193 211 E C 2.078 178.753 176.600 0.126 0.000 0.989 211 E CA 0.947 57.439 56.400 0.154 0.000 0.800 211 E CB -0.197 29.607 29.700 0.174 0.000 0.746 211 E HN 0.281 nan 8.360 nan 0.000 0.452 212 L N 0.662 121.912 121.223 0.045 0.000 2.042 212 L HA -0.219 3.965 4.340 -0.260 0.000 0.210 212 L C 2.608 179.488 176.870 0.016 0.000 1.076 212 L CA 1.455 56.322 54.840 0.046 0.000 0.749 212 L CB -0.308 41.764 42.059 0.023 0.000 0.893 212 L HN 0.175 nan 8.230 nan 0.000 0.432 213 E N 0.181 120.388 120.200 0.012 0.000 2.072 213 E HA -0.258 3.936 4.350 -0.260 0.000 0.191 213 E C 2.231 178.812 176.600 -0.031 0.000 0.985 213 E CA 0.952 57.346 56.400 -0.011 0.000 0.801 213 E CB -0.001 29.703 29.700 0.007 0.000 0.750 213 E HN 0.268 nan 8.360 nan 0.000 0.452 214 L N 0.226 121.467 121.223 0.030 0.000 2.017 214 L HA -0.139 4.045 4.340 -0.260 0.000 0.208 214 L C 2.385 179.289 176.870 0.056 0.000 1.073 214 L CA 1.338 56.225 54.840 0.078 0.000 0.745 214 L CB -0.470 41.696 42.059 0.178 0.000 0.894 214 L HN 0.123 nan 8.230 nan 0.000 0.432 215 V N -0.896 119.012 119.914 -0.010 0.000 2.453 215 V HA -0.294 3.670 4.120 -0.260 0.000 0.247 215 V C 2.488 178.108 176.094 -0.789 0.000 1.048 215 V CA 2.007 64.138 62.300 -0.281 0.000 1.049 215 V CB -0.076 31.612 31.823 -0.225 0.000 0.672 215 V HN 0.731 nan 8.190 nan 0.000 0.457 216 Q N 0.007 119.303 119.800 -0.839 0.000 2.096 216 Q HA -0.266 3.918 4.340 -0.260 0.000 0.204 216 Q C 2.012 177.371 176.000 -1.069 0.000 0.982 216 Q CA 2.576 57.508 55.803 -1.451 0.000 0.850 216 Q CB -0.256 28.137 28.738 -0.575 0.000 0.901 216 Q HN 0.818 nan 8.270 nan 0.000 0.422 217 N N -0.235 118.197 118.700 -0.446 0.000 2.061 217 N HA -0.226 4.358 4.740 -0.260 0.000 0.193 217 N C 1.819 177.178 175.510 -0.251 0.000 1.030 217 N CA 0.947 53.871 53.050 -0.210 0.000 0.856 217 N CB -0.232 38.202 38.487 -0.088 0.000 1.023 217 N HN 0.314 nan 8.380 nan 0.000 0.424 218 A N 1.586 124.228 122.820 -0.297 0.000 1.865 218 A HA -0.180 3.984 4.320 -0.260 0.000 0.217 218 A C 1.897 179.326 177.584 -0.259 0.000 1.191 218 A CA 1.702 53.640 52.037 -0.166 0.000 0.623 218 A CB -1.043 17.972 19.000 0.025 0.000 0.826 218 A HN 0.526 nan 8.150 nan 0.000 0.444 219 F N -2.948 116.688 119.950 -0.523 0.000 2.615 219 F HA 0.251 4.664 4.527 -0.191 0.000 0.297 219 F C 1.360 176.909 175.800 -0.417 0.000 1.124 219 F CA -0.223 57.335 58.000 -0.736 0.000 1.451 219 F CB -0.760 37.213 39.000 -1.711 0.000 1.103 219 F HN 0.077 nan 8.300 nan 0.000 0.569 220 F N 1.094 120.978 119.950 -0.108 0.000 2.512 220 F HA 0.064 4.435 4.527 -0.259 0.000 0.296 220 F C 2.314 178.126 175.800 0.020 0.000 1.110 220 F CA 0.692 58.708 58.000 0.027 0.000 1.446 220 F CB -1.350 37.633 39.000 -0.029 0.000 1.092 220 F HN -0.018 nan 8.300 nan 0.000 0.554 221 T N -1.315 113.312 114.554 0.123 0.000 2.732 221 T HA -0.137 4.057 4.350 -0.260 0.000 0.261 221 T C 0.496 175.258 174.700 0.104 0.000 1.040 221 T CA 1.488 63.642 62.100 0.090 0.000 1.145 221 T CB -0.184 68.707 68.868 0.038 0.000 0.866 221 T HN -0.048 nan 8.240 nan 0.000 0.427 222 D N 0.665 121.122 120.400 0.095 0.000 2.378 222 D HA 0.308 4.792 4.640 -0.260 0.000 0.265 222 D C -2.260 174.141 176.300 0.169 0.000 1.229 222 D CA -2.465 51.609 54.000 0.123 0.000 0.914 222 D CB 1.490 42.347 40.800 0.095 0.000 1.140 222 D HN -0.053 nan 8.370 nan 0.000 0.516 223 P HA -0.052 nan 4.420 nan 0.000 0.223 223 P C 0.719 178.319 177.300 0.499 0.000 1.144 223 P CA 0.677 64.044 63.100 0.444 0.000 0.783 223 P CB 0.320 32.276 31.700 0.427 0.000 0.771 224 N N -0.631 118.262 118.700 0.322 0.000 2.398 224 N HA -0.044 4.540 4.740 -0.260 0.000 0.188 224 N C 0.173 175.801 175.510 0.196 0.000 1.122 224 N CA 0.420 53.644 53.050 0.290 0.000 0.866 224 N CB -0.329 38.293 38.487 0.224 0.000 0.970 224 N HN 0.227 nan 8.380 nan 0.000 0.462 225 D N 1.667 122.155 120.400 0.147 0.000 2.359 225 D HA -0.022 4.462 4.640 -0.260 0.000 0.250 225 D C 1.531 177.816 176.300 -0.025 0.000 1.264 225 D CA -0.254 53.785 54.000 0.064 0.000 0.911 225 D CB 0.549 41.384 40.800 0.057 0.000 1.056 225 D HN 0.220 nan 8.370 nan 0.000 0.499 226 Q N 2.348 122.079 119.800 -0.115 0.000 2.226 226 Q HA -0.213 3.971 4.340 -0.260 0.000 0.204 226 Q C 1.469 177.474 176.000 0.009 0.000 0.975 226 Q CA 1.448 57.010 55.803 -0.401 0.000 0.866 226 Q CB -0.230 28.208 28.738 -0.500 0.000 0.915 226 Q HN 0.463 nan 8.270 nan 0.000 0.440 227 S N 0.871 116.644 115.700 0.123 0.000 2.368 227 S HA -0.069 4.245 4.470 -0.260 0.000 0.225 227 S C 2.200 176.697 174.600 -0.172 0.000 1.030 227 S CA 0.811 59.112 58.200 0.168 0.000 0.999 227 S CB -0.498 62.864 63.200 0.271 0.000 0.844 227 S HN 0.539 nan 8.310 nan 0.000 0.459 228 A N 0.858 123.487 122.820 -0.318 0.000 1.933 228 A HA 0.018 4.182 4.320 -0.260 0.000 0.218 228 A C 1.927 179.332 177.584 -0.298 0.000 1.175 228 A CA 1.242 52.923 52.037 -0.592 0.000 0.628 228 A CB -1.335 17.392 19.000 -0.455 0.000 0.814 228 A HN 0.792 nan 8.150 nan 0.000 0.444 229 W N -1.583 119.609 121.300 -0.180 0.000 2.388 229 W HA -0.052 4.559 4.660 -0.081 0.000 0.294 229 W C 1.975 178.431 176.519 -0.105 0.000 1.212 229 W CA 0.422 57.620 57.345 -0.245 0.000 1.271 229 W CB -0.503 28.703 29.460 -0.423 0.000 1.126 229 W HN 0.330 nan 8.180 nan 0.000 0.535 230 F N -1.506 118.521 119.950 0.128 0.000 2.146 230 F HA -0.227 4.192 4.527 -0.181 0.000 0.298 230 F C 2.334 178.218 175.800 0.140 0.000 1.096 230 F CA 1.600 59.697 58.000 0.162 0.000 1.275 230 F CB -1.132 37.993 39.000 0.209 0.000 1.008 230 F HN -0.149 nan 8.300 nan 0.000 0.480 231 Y N -0.335 119.992 120.300 0.046 0.000 2.242 231 Y HA -0.278 4.113 4.550 -0.265 0.000 0.291 231 Y C 2.884 178.843 175.900 0.099 0.000 1.137 231 Y CA 2.015 60.099 58.100 -0.025 0.000 1.181 231 Y CB -0.749 37.444 38.460 -0.444 0.000 0.989 231 Y HN 0.131 nan 8.280 nan 0.000 0.527 232 H N 0.429 119.517 119.070 0.030 0.000 2.353 232 H HA -0.178 4.212 4.556 -0.277 0.000 0.300 232 H C 2.435 177.774 175.328 0.018 0.000 1.090 232 H CA 1.834 57.890 56.048 0.013 0.000 1.327 232 H CB -0.089 29.741 29.762 0.113 0.000 1.383 232 H HN 0.338 nan 8.280 nan 0.000 0.508 233 R N -0.417 120.157 120.500 0.123 0.000 2.105 233 R HA -0.196 3.988 4.340 -0.260 0.000 0.239 233 R C 2.381 178.707 176.300 0.042 0.000 1.135 233 R CA 1.911 58.051 56.100 0.067 0.000 0.967 233 R CB -0.562 29.813 30.300 0.125 0.000 0.861 233 R HN 0.384 nan 8.270 nan 0.000 0.442 234 W N 1.099 122.327 121.300 -0.120 0.000 2.355 234 W HA -0.150 4.346 4.660 -0.272 0.000 0.309 234 W C 1.493 177.867 176.519 -0.242 0.000 1.206 234 W CA 1.366 58.617 57.345 -0.157 0.000 1.284 234 W CB -0.416 28.935 29.460 -0.182 0.000 1.145 234 W HN 0.049 nan 8.180 nan 0.000 0.502 235 L N 0.084 121.023 121.223 -0.472 0.000 2.079 235 L HA -0.249 3.935 4.340 -0.260 0.000 0.210 235 L C 2.385 178.962 176.870 -0.489 0.000 1.081 235 L CA 0.777 55.236 54.840 -0.635 0.000 0.752 235 L CB -1.136 40.630 42.059 -0.490 0.000 0.896 235 L HN 0.028 nan 8.230 nan 0.000 0.433 236 L N 0.057 121.027 121.223 -0.421 0.000 2.191 236 L HA -0.099 4.084 4.340 -0.260 0.000 0.212 236 L C 2.402 179.135 176.870 -0.228 0.000 1.103 236 L CA 1.809 56.464 54.840 -0.307 0.000 0.769 236 L CB -1.330 40.571 42.059 -0.263 0.000 0.908 236 L HN 0.188 nan 8.230 nan 0.000 0.438 237 G N -1.943 106.714 108.800 -0.238 0.000 2.603 237 G HA2 0.025 3.828 3.960 -0.260 0.000 0.214 237 G HA3 0.025 3.828 3.960 -0.260 0.000 0.214 237 G C 1.240 175.981 174.900 -0.263 0.000 1.140 237 G CA 0.409 45.396 45.100 -0.187 0.000 0.800 237 G HN 0.412 nan 8.290 nan 0.000 0.533 238 A N 0.721 123.272 122.820 -0.448 0.000 2.324 238 A HA 0.590 4.754 4.320 -0.260 0.000 0.240 238 A C 1.227 178.622 177.584 -0.315 0.000 1.347 238 A CA 0.535 52.286 52.037 -0.477 0.000 1.036 238 A CB -0.659 17.842 19.000 -0.832 0.000 0.917 238 A HN 0.461 nan 8.150 nan 0.000 0.519 239 G N -1.366 107.298 108.800 -0.226 0.000 2.795 239 G HA2 0.424 4.228 3.960 -0.260 0.000 0.267 239 G HA3 0.424 4.228 3.960 -0.260 0.000 0.267 239 G C 0.611 175.440 174.900 -0.118 0.000 1.362 239 G CA 0.435 45.435 45.100 -0.165 0.000 1.048 239 G HN 0.637 nan 8.290 nan 0.000 0.547 240 S N -1.779 113.866 115.700 -0.091 0.000 2.650 240 S HA 0.560 4.874 4.470 -0.260 0.000 0.240 240 S C 0.694 175.263 174.600 -0.052 0.000 1.007 240 S CA 0.470 58.630 58.200 -0.066 0.000 0.984 240 S CB 0.101 63.266 63.200 -0.060 0.000 0.910 240 S HN 2.321 nan 8.310 nan 0.000 0.509 241 G N 0.347 109.114 108.800 -0.055 0.000 2.576 241 G HA2 0.307 4.110 3.960 -0.260 0.000 0.686 241 G HA3 0.307 4.110 3.960 -0.260 0.000 0.686 241 G C 0.233 175.110 174.900 -0.038 0.000 1.242 241 G CA -0.206 44.868 45.100 -0.042 0.000 0.819 241 G HN 0.605 nan 8.290 nan 0.000 0.655 242 R N -1.114 119.367 120.500 -0.032 0.000 2.115 242 R HA 0.110 4.294 4.340 -0.260 0.000 0.226 242 R C 2.510 178.801 176.300 -0.016 0.000 1.100 242 R CA 2.945 59.031 56.100 -0.024 0.000 0.980 242 R CB -1.189 29.099 30.300 -0.020 0.000 0.875 242 R HN 1.453 nan 8.270 nan 0.000 0.445 243 C N 0.322 119.612 119.300 -0.016 0.000 2.618 243 C HA 0.225 4.529 4.460 -0.260 0.000 0.264 243 C C 1.268 176.246 174.990 -0.019 0.000 1.334 243 C CA -0.301 58.708 59.018 -0.015 0.000 1.731 243 C CB -0.083 27.649 27.740 -0.014 0.000 1.852 243 C HN 0.545 nan 8.230 nan 0.000 0.566 244 E N 0.720 120.907 120.200 -0.023 0.000 2.465 244 E HA 0.247 4.441 4.350 -0.260 0.000 0.195 244 E C 0.179 176.762 176.600 -0.027 0.000 1.028 244 E CA -0.087 56.298 56.400 -0.025 0.000 0.899 244 E CB 0.124 29.806 29.700 -0.029 0.000 1.032 244 E HN 0.661 nan 8.360 nan 0.000 0.468 245 L N 2.843 124.052 121.223 -0.024 0.000 2.562 245 L HA -0.015 4.169 4.340 -0.260 0.000 0.271 245 L C 1.051 177.909 176.870 -0.019 0.000 1.167 245 L CA -0.006 54.820 54.840 -0.023 0.000 0.917 245 L CB 0.193 42.243 42.059 -0.015 0.000 1.187 245 L HN 0.047 nan 8.230 nan 0.000 0.482 246 S N 2.576 118.262 115.700 -0.023 0.000 2.589 246 S HA 0.088 4.402 4.470 -0.260 0.000 0.265 246 S C 1.278 175.871 174.600 -0.012 0.000 1.342 246 S CA -0.933 57.256 58.200 -0.019 0.000 1.005 246 S CB 1.346 64.532 63.200 -0.023 0.000 0.909 246 S HN 0.338 nan 8.310 nan 0.000 0.555 247 V N 1.231 121.139 119.914 -0.009 0.000 2.343 247 V HA -0.161 3.803 4.120 -0.260 0.000 0.247 247 V C 2.757 178.849 176.094 -0.003 0.000 1.051 247 V CA 2.351 64.648 62.300 -0.004 0.000 1.036 247 V CB -1.260 30.560 31.823 -0.004 0.000 0.654 247 V HN 1.036 nan 8.190 nan 0.000 0.451 248 E N 0.299 120.496 120.200 -0.006 0.000 2.072 248 E HA -0.264 3.930 4.350 -0.260 0.000 0.191 248 E C 2.305 178.901 176.600 -0.006 0.000 0.985 248 E CA 1.469 57.866 56.400 -0.005 0.000 0.801 248 E CB -0.070 29.624 29.700 -0.009 0.000 0.750 248 E HN 0.566 nan 8.360 nan 0.000 0.452 249 K N 0.139 120.531 120.400 -0.013 0.000 2.057 249 K HA -0.109 4.054 4.320 -0.260 0.000 0.206 249 K C 2.309 178.905 176.600 -0.007 0.000 1.050 249 K CA 1.305 57.582 56.287 -0.018 0.000 0.935 249 K CB -0.216 32.264 32.500 -0.034 0.000 0.715 249 K HN 0.001 nan 8.250 nan 0.000 0.439 250 S N -0.221 115.477 115.700 -0.003 0.000 2.365 250 S HA -0.160 4.153 4.470 -0.260 0.000 0.225 250 S C 1.731 176.342 174.600 0.018 0.000 1.039 250 S CA 2.175 60.380 58.200 0.009 0.000 1.033 250 S CB -0.511 62.695 63.200 0.011 0.000 0.887 250 S HN 0.496 nan 8.310 nan 0.000 0.447 251 T N 1.373 115.937 114.554 0.016 0.000 2.777 251 T HA -0.020 4.174 4.350 -0.260 0.000 0.266 251 T C 1.849 176.565 174.700 0.027 0.000 1.040 251 T CA 1.344 63.457 62.100 0.021 0.000 1.141 251 T CB -0.451 68.426 68.868 0.016 0.000 0.868 251 T HN 0.264 nan 8.240 nan 0.000 0.444 252 V N 1.567 121.495 119.914 0.023 0.000 2.295 252 V HA -0.102 3.862 4.120 -0.260 0.000 0.246 252 V C 2.480 178.604 176.094 0.050 0.000 1.049 252 V CA 1.470 63.790 62.300 0.033 0.000 1.024 252 V CB -0.634 31.202 31.823 0.022 0.000 0.648 252 V HN 0.440 nan 8.190 nan 0.000 0.447 253 L N -0.655 120.590 121.223 0.036 0.000 2.093 253 L HA -0.174 4.010 4.340 -0.260 0.000 0.208 253 L C 2.752 179.644 176.870 0.036 0.000 1.085 253 L CA 1.271 56.135 54.840 0.041 0.000 0.755 253 L CB -0.682 41.383 42.059 0.010 0.000 0.904 253 L HN 0.328 nan 8.230 nan 0.000 0.435 254 Q N -0.612 119.207 119.800 0.032 0.000 2.124 254 Q HA -0.197 3.986 4.340 -0.260 0.000 0.202 254 Q C 2.475 178.500 176.000 0.042 0.000 0.977 254 Q CA 1.817 57.639 55.803 0.033 0.000 0.850 254 Q CB -0.331 28.436 28.738 0.048 0.000 0.901 254 Q HN 0.415 nan 8.270 nan 0.000 0.429 255 S N 0.581 116.313 115.700 0.053 0.000 2.368 255 S HA -0.143 4.170 4.470 -0.260 0.000 0.224 255 S C 1.707 176.368 174.600 0.102 0.000 1.029 255 S CA 0.964 59.202 58.200 0.063 0.000 0.988 255 S CB 0.058 63.293 63.200 0.058 0.000 0.838 255 S HN 0.332 nan 8.310 nan 0.000 0.462 256 E N 0.347 120.627 120.200 0.133 0.000 2.085 256 E HA -0.170 4.024 4.350 -0.260 0.000 0.194 256 E C 2.053 178.761 176.600 0.179 0.000 0.994 256 E CA 1.305 57.832 56.400 0.212 0.000 0.801 256 E CB -0.317 29.516 29.700 0.221 0.000 0.743 256 E HN 0.413 nan 8.360 nan 0.000 0.453 257 L N 1.741 123.011 121.223 0.079 0.000 2.017 257 L HA -0.192 3.992 4.340 -0.260 0.000 0.208 257 L C 2.001 178.888 176.870 0.028 0.000 1.073 257 L CA 1.879 56.722 54.840 0.004 0.000 0.745 257 L CB -0.353 41.656 42.059 -0.083 0.000 0.894 257 L HN -0.041 nan 8.230 nan 0.000 0.432 258 E N -0.542 119.683 120.200 0.042 0.000 2.150 258 E HA -0.115 4.079 4.350 -0.260 0.000 0.193 258 E C 2.275 178.903 176.600 0.047 0.000 0.985 258 E CA 1.260 57.683 56.400 0.039 0.000 0.814 258 E CB -0.348 29.371 29.700 0.032 0.000 0.752 258 E HN 0.510 nan 8.360 nan 0.000 0.466 259 S N 0.440 116.186 115.700 0.077 0.000 2.383 259 S HA -0.127 4.187 4.470 -0.260 0.000 0.227 259 S C 2.172 176.868 174.600 0.160 0.000 1.026 259 S CA 0.840 59.056 58.200 0.026 0.000 0.981 259 S CB -0.266 62.964 63.200 0.050 0.000 0.818 259 S HN 0.335 nan 8.310 nan 0.000 0.472 260 C N 1.716 121.202 119.300 0.310 0.000 2.446 260 C HA 0.011 4.315 4.460 -0.260 0.000 0.277 260 C C 2.558 177.643 174.990 0.159 0.000 1.275 260 C CA 0.482 59.684 59.018 0.307 0.000 1.727 260 C CB -0.911 26.937 27.740 0.180 0.000 2.010 260 C HN 0.583 nan 8.230 nan 0.000 0.486 261 K N 0.881 121.336 120.400 0.092 0.000 2.097 261 K HA -0.131 4.033 4.320 -0.260 0.000 0.206 261 K C 2.335 178.983 176.600 0.080 0.000 1.049 261 K CA 1.933 58.273 56.287 0.088 0.000 0.933 261 K CB -0.286 32.259 32.500 0.076 0.000 0.717 261 K HN 0.671 nan 8.250 nan 0.000 0.442 262 E N 1.633 121.865 120.200 0.052 0.000 2.038 262 E HA -0.208 3.986 4.350 -0.260 0.000 0.195 262 E C 1.866 178.495 176.600 0.047 0.000 1.000 262 E CA 1.619 58.030 56.400 0.018 0.000 0.803 262 E CB -0.957 28.711 29.700 -0.055 0.000 0.750 262 E HN 0.221 nan 8.360 nan 0.000 0.448 263 L N 0.787 122.067 121.223 0.096 0.000 2.079 263 L HA -0.190 3.994 4.340 -0.260 0.000 0.210 263 L C 2.718 179.676 176.870 0.145 0.000 1.081 263 L CA 2.801 57.746 54.840 0.176 0.000 0.752 263 L CB -0.451 41.841 42.059 0.389 0.000 0.896 263 L HN 0.579 nan 8.230 nan 0.000 0.433 264 Q N -0.596 119.279 119.800 0.126 0.000 2.181 264 Q HA -0.253 3.930 4.340 -0.260 0.000 0.205 264 Q C 1.921 177.964 176.000 0.073 0.000 0.980 264 Q CA 2.068 57.929 55.803 0.096 0.000 0.862 264 Q CB -0.039 28.768 28.738 0.115 0.000 0.905 264 Q HN 0.703 nan 8.270 nan 0.000 0.429 265 E N 0.045 120.285 120.200 0.066 0.000 2.107 265 E HA -0.132 4.062 4.350 -0.260 0.000 0.191 265 E C 2.136 178.764 176.600 0.047 0.000 0.982 265 E CA 0.890 57.318 56.400 0.047 0.000 0.809 265 E CB 0.011 29.733 29.700 0.038 0.000 0.756 265 E HN 0.388 nan 8.360 nan 0.000 0.459 266 L N 0.757 122.016 121.223 0.059 0.000 2.056 266 L HA -0.067 4.116 4.340 -0.260 0.000 0.207 266 L C 0.850 177.764 176.870 0.072 0.000 1.078 266 L CA 0.841 55.719 54.840 0.064 0.000 0.749 266 L CB -0.033 42.072 42.059 0.076 0.000 0.901 266 L HN -0.003 nan 8.230 nan 0.000 0.433 267 E N -0.284 119.967 120.200 0.086 0.000 2.683 267 E HA 0.201 4.395 4.350 -0.260 0.000 0.224 267 E C -1.950 174.685 176.600 0.058 0.000 1.046 267 E CA -1.587 54.864 56.400 0.084 0.000 0.811 267 E CB 1.222 30.995 29.700 0.122 0.000 1.296 267 E HN 0.100 nan 8.360 nan 0.000 0.421 268 P HA -0.034 nan 4.420 nan 0.000 0.233 268 P C 0.709 178.010 177.300 0.002 0.000 1.167 268 P CA 0.725 63.837 63.100 0.019 0.000 0.770 268 P CB 0.571 32.278 31.700 0.013 0.000 0.837 269 E N -1.192 119.012 120.200 0.007 0.000 2.474 269 E HA 0.042 4.236 4.350 -0.260 0.000 0.195 269 E C 0.350 176.933 176.600 -0.030 0.000 1.039 269 E CA -0.016 56.377 56.400 -0.012 0.000 0.881 269 E CB -0.487 29.214 29.700 0.002 0.000 0.970 269 E HN 0.221 nan 8.360 nan 0.000 0.486 270 N N 2.298 120.989 118.700 -0.014 0.000 2.399 270 N HA -0.030 4.554 4.740 -0.260 0.000 0.259 270 N C 0.939 176.350 175.510 -0.165 0.000 1.160 270 N CA 0.135 53.168 53.050 -0.028 0.000 0.946 270 N CB 0.924 39.446 38.487 0.059 0.000 1.156 270 N HN -0.034 nan 8.380 nan 0.000 0.489 271 K N 3.564 123.773 120.400 -0.318 0.000 2.228 271 K HA 0.026 4.190 4.320 -0.260 0.000 0.202 271 K C 1.357 177.598 176.600 -0.599 0.000 1.051 271 K CA 0.848 56.862 56.287 -0.455 0.000 0.960 271 K CB -0.229 31.945 32.500 -0.543 0.000 0.743 271 K HN 0.453 nan 8.250 nan 0.000 0.458 272 W N 0.603 121.558 121.300 -0.576 0.000 2.363 272 W HA -0.095 4.380 4.660 -0.308 0.000 0.296 272 W C 2.406 178.127 176.519 -1.330 0.000 1.212 272 W CA 0.532 57.237 57.345 -1.066 0.000 1.260 272 W CB -0.870 27.534 29.460 -1.760 0.000 1.131 272 W HN 0.289 nan 8.180 nan 0.000 0.530 273 C N 0.426 119.199 119.300 -0.878 0.000 2.446 273 C HA -0.121 4.183 4.460 -0.260 0.000 0.277 273 C C 2.576 177.347 174.990 -0.366 0.000 1.275 273 C CA 0.997 59.632 59.018 -0.638 0.000 1.727 273 C CB -1.301 26.313 27.740 -0.210 0.000 2.010 273 C HN 0.326 nan 8.230 nan 0.000 0.486 274 L N 0.353 121.410 121.223 -0.276 0.000 2.017 274 L HA -0.104 4.080 4.340 -0.260 0.000 0.208 274 L C 2.555 179.274 176.870 -0.252 0.000 1.073 274 L CA 1.122 55.863 54.840 -0.164 0.000 0.745 274 L CB -0.866 41.148 42.059 -0.075 0.000 0.894 274 L HN 0.351 nan 8.230 nan 0.000 0.432 275 L N -0.358 120.691 121.223 -0.289 0.000 2.046 275 L HA -0.174 4.010 4.340 -0.260 0.000 0.208 275 L C 2.443 179.185 176.870 -0.213 0.000 1.077 275 L CA 2.083 56.776 54.840 -0.245 0.000 0.747 275 L CB -0.839 41.096 42.059 -0.207 0.000 0.896 275 L HN 0.147 nan 8.230 nan 0.000 0.432 276 T N -0.159 114.247 114.554 -0.246 0.000 2.821 276 T HA -0.130 4.064 4.350 -0.260 0.000 0.267 276 T C 2.003 176.611 174.700 -0.155 0.000 1.046 276 T CA 1.770 63.787 62.100 -0.137 0.000 1.139 276 T CB -0.328 68.455 68.868 -0.142 0.000 0.871 276 T HN 0.311 nan 8.240 nan 0.000 0.454 277 I N 0.699 121.110 120.570 -0.265 0.000 2.151 277 I HA -0.195 3.819 4.170 -0.260 0.000 0.243 277 I C 2.241 178.108 176.117 -0.416 0.000 1.080 277 I CA 1.446 62.511 61.300 -0.391 0.000 1.339 277 I CB -0.393 37.209 38.000 -0.664 0.000 1.039 277 I HN 0.222 nan 8.210 nan 0.000 0.409 278 I N 0.264 120.596 120.570 -0.397 0.000 2.163 278 I HA -0.324 3.689 4.170 -0.260 0.000 0.243 278 I C 2.411 178.410 176.117 -0.198 0.000 1.085 278 I CA 1.553 62.664 61.300 -0.315 0.000 1.347 278 I CB -0.308 37.459 38.000 -0.387 0.000 1.044 278 I HN 0.211 nan 8.210 nan 0.000 0.408 279 L N -0.067 121.080 121.223 -0.125 0.000 2.093 279 L HA -0.209 3.975 4.340 -0.260 0.000 0.208 279 L C 2.498 179.303 176.870 -0.107 0.000 1.085 279 L CA 1.156 55.955 54.840 -0.068 0.000 0.755 279 L CB -0.464 41.601 42.059 0.010 0.000 0.904 279 L HN 0.284 nan 8.230 nan 0.000 0.435 280 L N -0.984 120.170 121.223 -0.114 0.000 2.027 280 L HA -0.215 3.969 4.340 -0.260 0.000 0.206 280 L C 2.675 179.426 176.870 -0.197 0.000 1.074 280 L CA 1.334 56.104 54.840 -0.116 0.000 0.745 280 L CB -0.319 41.684 42.059 -0.093 0.000 0.898 280 L HN 0.272 nan 8.230 nan 0.000 0.433 281 M N -1.208 118.210 119.600 -0.303 0.000 2.159 281 M HA -0.181 4.143 4.480 -0.260 0.000 0.263 281 M C 2.414 178.620 176.300 -0.157 0.000 1.063 281 M CA 1.410 56.479 55.300 -0.385 0.000 1.110 281 M CB -0.385 31.935 32.600 -0.467 0.000 1.374 281 M HN 0.149 nan 8.290 nan 0.000 0.411 282 R N 0.295 120.676 120.500 -0.198 0.000 2.081 282 R HA -0.078 4.106 4.340 -0.260 0.000 0.235 282 R C 2.236 178.450 176.300 -0.144 0.000 1.131 282 R CA 1.754 57.714 56.100 -0.234 0.000 0.960 282 R CB -0.926 29.124 30.300 -0.417 0.000 0.856 282 R HN 0.413 nan 8.270 nan 0.000 0.436 283 A N 0.630 123.377 122.820 -0.121 0.000 1.969 283 A HA -0.068 4.096 4.320 -0.260 0.000 0.218 283 A C 2.295 179.853 177.584 -0.043 0.000 1.169 283 A CA 0.975 52.962 52.037 -0.084 0.000 0.635 283 A CB -0.272 18.677 19.000 -0.085 0.000 0.810 283 A HN 0.170 nan 8.150 nan 0.000 0.445 284 L N -1.743 119.468 121.223 -0.020 0.000 2.121 284 L HA 0.130 4.314 4.340 -0.260 0.000 0.200 284 L C 0.213 177.151 176.870 0.114 0.000 1.077 284 L CA 0.869 55.744 54.840 0.058 0.000 0.766 284 L CB 0.271 42.383 42.059 0.089 0.000 0.931 284 L HN 0.298 nan 8.230 nan 0.000 0.452 285 D N -2.192 118.316 120.400 0.179 0.000 2.349 285 D HA 0.099 4.583 4.640 -0.260 0.000 0.224 285 D C -2.189 174.195 176.300 0.140 0.000 1.323 285 D CA -0.943 53.137 54.000 0.134 0.000 0.917 285 D CB 1.240 42.089 40.800 0.081 0.000 1.524 285 D HN -0.231 nan 8.370 nan 0.000 0.505 286 P HA -0.129 nan 4.420 nan 0.000 0.215 286 P C 1.901 179.232 177.300 0.053 0.000 1.163 286 P CA 1.012 64.125 63.100 0.022 0.000 0.894 286 P CB 0.423 32.107 31.700 -0.027 0.000 0.791 287 L N -1.973 119.272 121.223 0.037 0.000 2.056 287 L HA -0.134 4.050 4.340 -0.260 0.000 0.207 287 L C 2.465 179.334 176.870 -0.002 0.000 1.078 287 L CA 0.928 55.783 54.840 0.025 0.000 0.749 287 L CB -1.072 41.010 42.059 0.038 0.000 0.901 287 L HN -0.014 nan 8.230 nan 0.000 0.433 288 L N -0.791 120.399 121.223 -0.054 0.000 2.079 288 L HA -0.220 3.964 4.340 -0.260 0.000 0.210 288 L C 1.714 178.435 176.870 -0.249 0.000 1.081 288 L CA 1.875 56.599 54.840 -0.195 0.000 0.752 288 L CB -0.487 41.367 42.059 -0.342 0.000 0.896 288 L HN 0.152 nan 8.230 nan 0.000 0.433 289 Y N -0.853 119.454 120.300 0.013 0.000 2.532 289 Y HA 0.136 4.539 4.550 -0.245 0.000 0.283 289 Y C 2.076 177.999 175.900 0.038 0.000 1.181 289 Y CA 0.074 58.186 58.100 0.019 0.000 1.256 289 Y CB -0.360 38.098 38.460 -0.005 0.000 1.112 289 Y HN 0.339 nan 8.280 nan 0.000 0.521 290 E N 1.231 121.515 120.200 0.139 0.000 2.058 290 E HA -0.289 3.905 4.350 -0.260 0.000 0.194 290 E C 2.284 178.968 176.600 0.139 0.000 0.997 290 E CA 1.619 58.094 56.400 0.126 0.000 0.801 290 E CB 0.107 29.851 29.700 0.073 0.000 0.746 290 E HN 0.444 nan 8.360 nan 0.000 0.450 291 K N 0.385 120.854 120.400 0.115 0.000 2.032 291 K HA -0.238 3.926 4.320 -0.260 0.000 0.209 291 K C 1.887 178.574 176.600 0.146 0.000 1.048 291 K CA 1.967 58.318 56.287 0.107 0.000 0.927 291 K CB -0.025 32.522 32.500 0.078 0.000 0.712 291 K HN 0.017 nan 8.250 nan 0.000 0.441 292 E N 0.054 120.371 120.200 0.195 0.000 2.106 292 E HA -0.094 4.099 4.350 -0.260 0.000 0.192 292 E C 1.963 178.740 176.600 0.296 0.000 0.984 292 E CA 1.698 58.250 56.400 0.253 0.000 0.806 292 E CB -0.269 29.615 29.700 0.305 0.000 0.750 292 E HN 0.331 nan 8.360 nan 0.000 0.458 293 T N 0.969 115.666 114.554 0.237 0.000 2.684 293 T HA -0.130 4.064 4.350 -0.260 0.000 0.267 293 T C 1.812 176.715 174.700 0.338 0.000 1.036 293 T CA 1.015 63.250 62.100 0.224 0.000 1.148 293 T CB -0.267 68.741 68.868 0.234 0.000 0.863 293 T HN 0.078 nan 8.240 nan 0.000 0.436 294 L N 0.574 121.983 121.223 0.310 0.000 2.046 294 L HA -0.132 4.051 4.340 -0.260 0.000 0.208 294 L C 2.901 179.903 176.870 0.219 0.000 1.077 294 L CA 1.343 56.360 54.840 0.295 0.000 0.747 294 L CB -0.601 41.556 42.059 0.163 0.000 0.896 294 L HN 0.307 nan 8.230 nan 0.000 0.432 295 Q N -0.919 118.966 119.800 0.142 0.000 2.061 295 Q HA -0.233 3.950 4.340 -0.260 0.000 0.204 295 Q C 2.166 178.138 176.000 -0.046 0.000 0.984 295 Q CA 1.925 57.742 55.803 0.023 0.000 0.846 295 Q CB -0.220 28.496 28.738 -0.035 0.000 0.902 295 Q HN 0.461 nan 8.270 nan 0.000 0.421 296 Y N -1.038 119.264 120.300 0.004 0.000 2.293 296 Y HA -0.200 4.193 4.550 -0.260 0.000 0.291 296 Y C 1.823 177.666 175.900 -0.096 0.000 1.137 296 Y CA 0.971 59.022 58.100 -0.082 0.000 1.202 296 Y CB -0.048 38.315 38.460 -0.163 0.000 0.990 296 Y HN 0.089 nan 8.280 nan 0.000 0.537 297 F N -0.598 119.419 119.950 0.112 0.000 2.171 297 F HA -0.256 4.154 4.527 -0.195 0.000 0.300 297 F C 2.503 178.297 175.800 -0.010 0.000 1.090 297 F CA 1.662 59.682 58.000 0.034 0.000 1.293 297 F CB -0.779 38.230 39.000 0.015 0.000 1.013 297 F HN -0.135 nan 8.300 nan 0.000 0.486 298 S N -0.974 114.821 115.700 0.159 0.000 2.368 298 S HA -0.157 4.157 4.470 -0.260 0.000 0.224 298 S C 2.101 176.705 174.600 0.006 0.000 1.029 298 S CA 1.720 59.955 58.200 0.058 0.000 0.988 298 S CB -0.560 62.654 63.200 0.022 0.000 0.838 298 S HN 0.369 nan 8.310 nan 0.000 0.462 299 T N 2.591 117.122 114.554 -0.037 0.000 2.737 299 T HA 0.005 4.198 4.350 -0.260 0.000 0.265 299 T C 1.764 176.440 174.700 -0.041 0.000 1.038 299 T CA 0.902 62.959 62.100 -0.071 0.000 1.144 299 T CB -0.400 68.371 68.868 -0.161 0.000 0.866 299 T HN 0.154 nan 8.240 nan 0.000 0.434 300 L N 1.394 122.605 121.223 -0.019 0.000 2.046 300 L HA 0.006 4.190 4.340 -0.260 0.000 0.208 300 L C 2.181 179.035 176.870 -0.027 0.000 1.077 300 L CA 1.793 56.611 54.840 -0.038 0.000 0.747 300 L CB -0.559 41.467 42.059 -0.055 0.000 0.896 300 L HN 0.081 nan 8.230 nan 0.000 0.432 301 K N -0.688 119.722 120.400 0.017 0.000 2.097 301 K HA -0.119 4.044 4.320 -0.260 0.000 0.206 301 K C 2.031 178.623 176.600 -0.013 0.000 1.049 301 K CA 1.240 57.534 56.287 0.012 0.000 0.933 301 K CB -0.324 32.193 32.500 0.030 0.000 0.717 301 K HN 0.482 nan 8.250 nan 0.000 0.442 302 A N 0.944 123.753 122.820 -0.018 0.000 1.902 302 A HA -0.110 4.054 4.320 -0.260 0.000 0.217 302 A C 2.323 179.886 177.584 -0.036 0.000 1.181 302 A CA 1.343 53.364 52.037 -0.026 0.000 0.623 302 A CB -0.455 18.528 19.000 -0.029 0.000 0.818 302 A HN 0.076 nan 8.150 nan 0.000 0.443 303 V N -0.200 119.684 119.914 -0.049 0.000 2.591 303 V HA -0.062 3.902 4.120 -0.260 0.000 0.249 303 V C 0.838 176.883 176.094 -0.082 0.000 1.053 303 V CA 1.919 64.180 62.300 -0.065 0.000 1.068 303 V CB -0.349 31.426 31.823 -0.081 0.000 0.689 303 V HN 0.580 nan 8.190 nan 0.000 0.462 304 D N -0.778 119.570 120.400 -0.087 0.000 2.749 304 D HA 0.216 4.700 4.640 -0.260 0.000 0.338 304 D C -1.493 174.772 176.300 -0.058 0.000 1.236 304 D CA -1.816 52.123 54.000 -0.103 0.000 0.845 304 D CB 1.023 41.720 40.800 -0.170 0.000 1.080 304 D HN 0.172 nan 8.370 nan 0.000 0.497 305 P HA -0.165 nan 4.420 nan 0.000 0.218 305 P C 1.703 178.994 177.300 -0.016 0.000 1.148 305 P CA 0.807 63.893 63.100 -0.023 0.000 0.822 305 P CB 0.231 31.918 31.700 -0.020 0.000 0.784 306 M N -1.356 118.231 119.600 -0.022 0.000 2.279 306 M HA -0.116 4.208 4.480 -0.260 0.000 0.264 306 M C 1.762 178.061 176.300 -0.001 0.000 1.062 306 M CA 1.497 56.789 55.300 -0.013 0.000 1.099 306 M CB -0.331 32.258 32.600 -0.018 0.000 1.394 306 M HN -0.207 nan 8.290 nan 0.000 0.426 307 R N -0.117 120.382 120.500 -0.000 0.000 2.356 307 R HA 0.246 4.430 4.340 -0.260 0.000 0.234 307 R C 1.714 178.064 176.300 0.085 0.000 0.929 307 R CA 0.289 56.419 56.100 0.051 0.000 1.084 307 R CB -0.616 29.707 30.300 0.037 0.000 1.105 307 R HN 0.278 nan 8.270 nan 0.000 0.515 308 A N 0.407 123.248 122.820 0.035 0.000 1.908 308 A HA -0.183 3.981 4.320 -0.260 0.000 0.218 308 A C 2.228 179.816 177.584 0.006 0.000 1.181 308 A CA 1.884 53.931 52.037 0.017 0.000 0.627 308 A CB -0.671 18.328 19.000 -0.001 0.000 0.818 308 A HN 0.362 nan 8.150 nan 0.000 0.445 309 A N -1.478 121.354 122.820 0.020 0.000 1.902 309 A HA -0.100 4.064 4.320 -0.260 0.000 0.217 309 A C 2.145 179.740 177.584 0.018 0.000 1.181 309 A CA 1.710 53.752 52.037 0.007 0.000 0.623 309 A CB -0.815 18.197 19.000 0.020 0.000 0.818 309 A HN 0.799 nan 8.150 nan 0.000 0.443 310 Y N 0.567 120.842 120.300 -0.041 0.000 2.145 310 Y HA -0.153 4.211 4.550 -0.309 0.000 0.286 310 Y C 1.866 177.733 175.900 -0.054 0.000 1.145 310 Y CA 1.858 59.932 58.100 -0.042 0.000 1.148 310 Y CB -0.417 38.028 38.460 -0.026 0.000 0.981 310 Y HN 0.203 nan 8.280 nan 0.000 0.507 311 L N -0.150 120.958 121.223 -0.191 0.000 2.093 311 L HA -0.187 3.997 4.340 -0.260 0.000 0.208 311 L C 2.097 178.756 176.870 -0.352 0.000 1.085 311 L CA 1.409 56.113 54.840 -0.227 0.000 0.755 311 L CB -0.585 41.518 42.059 0.073 0.000 0.904 311 L HN 0.140 nan 8.230 nan 0.000 0.435 312 D N -0.014 120.226 120.400 -0.268 0.000 2.117 312 D HA -0.178 4.305 4.640 -0.260 0.000 0.197 312 D C 1.805 177.896 176.300 -0.348 0.000 0.987 312 D CA 1.152 54.970 54.000 -0.303 0.000 0.829 312 D CB -0.164 40.529 40.800 -0.178 0.000 0.961 312 D HN 0.244 nan 8.370 nan 0.000 0.460 313 D N -0.125 120.091 120.400 -0.306 0.000 2.144 313 D HA -0.100 4.384 4.640 -0.260 0.000 0.200 313 D C 2.105 178.156 176.300 -0.415 0.000 0.978 313 D CA 0.235 54.064 54.000 -0.285 0.000 0.833 313 D CB -0.203 40.490 40.800 -0.179 0.000 0.961 313 D HN 0.124 nan 8.370 nan 0.000 0.470 314 L N 1.014 121.870 121.223 -0.612 0.000 2.056 314 L HA -0.079 4.104 4.340 -0.260 0.000 0.207 314 L C 2.264 178.578 176.870 -0.927 0.000 1.078 314 L CA 1.512 55.881 54.840 -0.785 0.000 0.749 314 L CB -0.363 41.203 42.059 -0.821 0.000 0.901 314 L HN -0.131 nan 8.230 nan 0.000 0.433 315 R N -0.926 118.988 120.500 -0.977 0.000 2.081 315 R HA -0.139 4.044 4.340 -0.260 0.000 0.235 315 R C 2.130 178.141 176.300 -0.483 0.000 1.131 315 R CA 1.795 57.260 56.100 -1.058 0.000 0.960 315 R CB -0.404 28.989 30.300 -1.512 0.000 0.856 315 R HN 0.425 nan 8.270 nan 0.000 0.436 316 S N 1.064 116.528 115.700 -0.393 0.000 2.370 316 S HA -0.172 4.142 4.470 -0.260 0.000 0.226 316 S C 1.778 176.290 174.600 -0.147 0.000 1.033 316 S CA 1.682 59.750 58.200 -0.220 0.000 1.011 316 S CB -0.228 62.861 63.200 -0.185 0.000 0.852 316 S HN 0.414 nan 8.310 nan 0.000 0.457 317 K N 0.635 120.917 120.400 -0.196 0.000 2.057 317 K HA -0.060 4.103 4.320 -0.260 0.000 0.207 317 K C 1.805 178.468 176.600 0.106 0.000 1.049 317 K CA 1.346 57.584 56.287 -0.081 0.000 0.931 317 K CB -0.306 32.107 32.500 -0.146 0.000 0.714 317 K HN 0.422 nan 8.250 nan 0.000 0.440 318 F N 0.949 120.877 119.950 -0.037 0.000 2.186 318 F HA -0.175 4.177 4.527 -0.293 0.000 0.299 318 F C 2.162 177.958 175.800 -0.006 0.000 1.090 318 F CA 0.255 58.260 58.000 0.008 0.000 1.307 318 F CB -0.069 38.976 39.000 0.074 0.000 1.019 318 F HN -0.000 nan 8.300 nan 0.000 0.489 319 L N -0.443 120.863 121.223 0.138 0.000 2.083 319 L HA -0.235 3.949 4.340 -0.260 0.000 0.209 319 L C 2.368 179.260 176.870 0.038 0.000 1.083 319 L CA 0.544 55.418 54.840 0.058 0.000 0.752 319 L CB -0.460 41.594 42.059 -0.008 0.000 0.899 319 L HN 0.177 nan 8.230 nan 0.000 0.433 320 L N -0.037 121.206 121.223 0.034 0.000 2.027 320 L HA -0.198 3.985 4.340 -0.260 0.000 0.206 320 L C 2.426 179.320 176.870 0.040 0.000 1.074 320 L CA 1.762 56.616 54.840 0.024 0.000 0.745 320 L CB -0.427 41.640 42.059 0.014 0.000 0.898 320 L HN 0.202 nan 8.230 nan 0.000 0.433 321 E N -0.760 119.485 120.200 0.075 0.000 2.085 321 E HA -0.237 3.957 4.350 -0.260 0.000 0.194 321 E C 1.857 178.482 176.600 0.041 0.000 0.994 321 E CA 1.321 57.761 56.400 0.067 0.000 0.801 321 E CB -0.176 29.581 29.700 0.095 0.000 0.743 321 E HN 0.500 nan 8.360 nan 0.000 0.453 322 N N 0.253 118.979 118.700 0.044 0.000 2.120 322 N HA -0.094 4.490 4.740 -0.260 0.000 0.188 322 N C 1.824 177.327 175.510 -0.011 0.000 1.024 322 N CA 1.051 54.112 53.050 0.018 0.000 0.852 322 N CB -0.311 38.192 38.487 0.027 0.000 1.003 322 N HN -0.032 nan 8.380 nan 0.000 0.424 323 S N 0.041 115.735 115.700 -0.009 0.000 2.368 323 S HA -0.055 4.258 4.470 -0.260 0.000 0.225 323 S C 2.163 176.748 174.600 -0.025 0.000 1.030 323 S CA 0.753 58.936 58.200 -0.028 0.000 0.999 323 S CB -0.269 62.919 63.200 -0.019 0.000 0.844 323 S HN 0.099 nan 8.310 nan 0.000 0.459 324 V N 1.973 121.886 119.914 -0.002 0.000 2.427 324 V HA -0.113 3.851 4.120 -0.260 0.000 0.248 324 V C 2.122 178.227 176.094 0.018 0.000 1.051 324 V CA 1.341 63.647 62.300 0.009 0.000 1.048 324 V CB -0.694 31.140 31.823 0.019 0.000 0.666 324 V HN 0.409 nan 8.190 nan 0.000 0.456 325 L N -0.551 120.684 121.223 0.020 0.000 2.056 325 L HA -0.177 4.007 4.340 -0.260 0.000 0.207 325 L C 2.570 179.463 176.870 0.038 0.000 1.078 325 L CA 1.669 56.540 54.840 0.052 0.000 0.749 325 L CB -0.537 41.555 42.059 0.054 0.000 0.901 325 L HN 0.262 nan 8.230 nan 0.000 0.433 326 K N -0.661 119.675 120.400 -0.107 0.000 2.097 326 K HA -0.100 4.063 4.320 -0.260 0.000 0.205 326 K C 2.056 178.518 176.600 -0.232 0.000 1.050 326 K CA 1.078 57.146 56.287 -0.365 0.000 0.938 326 K CB -0.040 32.272 32.500 -0.315 0.000 0.718 326 K HN 0.192 nan 8.250 nan 0.000 0.442 327 M N 0.662 120.218 119.600 -0.073 0.000 2.476 327 M HA -0.077 4.246 4.480 -0.260 0.000 0.262 327 M C 1.210 177.544 176.300 0.056 0.000 1.079 327 M CA 1.342 56.634 55.300 -0.013 0.000 1.104 327 M CB -0.302 32.292 32.600 -0.009 0.000 1.409 327 M HN 0.163 nan 8.290 nan 0.000 0.467 328 E N -0.768 119.494 120.200 0.104 0.000 2.427 328 E HA -0.050 4.144 4.350 -0.260 0.000 0.196 328 E C -0.185 176.539 176.600 0.206 0.000 1.028 328 E CA -0.074 56.406 56.400 0.133 0.000 0.864 328 E CB 0.074 29.844 29.700 0.116 0.000 0.813 328 E HN 0.442 nan 8.360 nan 0.000 0.514 329 Y N 1.030 121.327 120.300 -0.004 0.000 2.717 329 Y HA -0.022 4.371 4.550 -0.261 0.000 0.330 329 Y C 0.959 176.856 175.900 -0.005 0.000 1.217 329 Y CA -0.845 57.252 58.100 -0.005 0.000 1.506 329 Y CB 0.396 38.852 38.460 -0.006 0.000 1.268 329 Y HN 0.030 nan 8.280 nan 0.000 0.561 330 A N 0.000 122.853 122.820 0.055 0.000 2.254 330 A HA 0.000 4.164 4.320 -0.260 0.000 0.244 330 A CA 0.000 52.053 52.037 0.027 0.000 0.836 330 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 330 A HN 0.000 nan 8.150 nan 0.000 0.486