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 1m3i_1_C DATA FIRST_RESID 36 DATA SEQUENCE QSIDSGISSL SYNRNEVLAS NGDKIESFVP KEGKKAGNKF IVVERQKRSL DATA SEQUENCE TTSPVDISII DSVNDRTYPG ALQLADKALV ENRPTILMVK RKPININIDL DATA SEQUENCE PGLKGENSIK VDDPTYGKVS GAIDELVSKW NEKYSSTHTL PARTQYSESM DATA SEQUENCE VYSKSQISSA LNVNAKVLEN SLGVDFNAVA NNEKKVMILA YKQIFYTVSA DATA SEQUENCE DLPKNPSDLF DDSVTFNDLK QKGVSNEAPP LMVSNVAYGR TIYVKLETTS DATA SEQUENCE SSKDVQAAFK ALIKNTDIKN SQQYKDIYEN SSFTAVVLGG DAQEHNKVVT DATA SEQUENCE KDFDEIRKVI KDNATFSTKN PAYPISYTSV FLKDNSVAAV HNKTDYIETT DATA SEQUENCE STEYSKGKIN LDHSGAYVAQ FEVAWDEVSY DKEGNEVLTH KTWDGNYQDK DATA SEQUENCE TAHYSTVIPL EANARNIRIK ARECTGLAWE WWRDVISEYD VPLTNNINVS DATA SEQUENCE IWGTTLYPGS SITYN 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 36 Q HA 0.000 nan 4.340 nan 0.000 0.214 36 Q C 0.000 176.038 176.000 0.064 0.000 1.003 36 Q CA 0.000 55.745 55.803 -0.097 0.000 1.022 36 Q CB 0.000 28.673 28.738 -0.109 0.000 1.108 37 S N 0.985 116.673 115.700 -0.019 0.000 2.767 37 S HA 0.507 4.971 4.470 -0.010 0.000 0.300 37 S C 1.821 176.459 174.600 0.063 0.000 1.123 37 S CA -0.221 58.007 58.200 0.048 0.000 0.992 37 S CB 0.207 63.409 63.200 0.003 0.000 1.138 37 S HN 0.669 nan 8.310 nan 0.000 0.550 38 I N -0.952 119.619 120.570 0.002 0.000 2.130 38 I HA -0.305 3.859 4.170 -0.010 0.000 0.241 38 I C 0.899 177.010 176.117 -0.010 0.000 1.023 38 I CA 2.386 63.622 61.300 -0.107 0.000 1.293 38 I CB -0.903 37.026 38.000 -0.118 0.000 1.001 38 I HN 0.454 nan 8.210 nan 0.000 0.407 39 D N -0.148 120.262 120.400 0.017 0.000 2.379 39 D HA 0.049 4.683 4.640 -0.010 0.000 0.208 39 D C 2.132 178.410 176.300 -0.037 0.000 1.065 39 D CA 0.673 54.695 54.000 0.036 0.000 0.848 39 D CB 0.569 41.407 40.800 0.063 0.000 0.949 39 D HN 0.347 nan 8.370 nan 0.000 0.509 40 S N -0.078 115.560 115.700 -0.103 0.000 2.345 40 S HA -0.035 4.429 4.470 -0.010 0.000 0.219 40 S C 2.155 176.552 174.600 -0.338 0.000 1.031 40 S CA 1.517 59.614 58.200 -0.172 0.000 0.984 40 S CB -0.474 62.631 63.200 -0.159 0.000 0.874 40 S HN 0.289 nan 8.310 nan 0.000 0.451 41 G N 1.869 110.243 108.800 -0.711 0.000 2.440 41 G HA2 -0.148 3.806 3.960 -0.010 0.000 0.218 41 G HA3 -0.148 3.806 3.960 -0.010 0.000 0.218 41 G C 1.271 175.840 174.900 -0.552 0.000 1.154 41 G CA 1.038 45.279 45.100 -1.431 0.000 0.767 41 G HN 0.610 nan 8.290 nan 0.000 0.552 42 I N 1.181 121.647 120.570 -0.173 0.000 3.176 42 I HA -0.069 4.095 4.170 -0.010 0.000 0.275 42 I C 2.651 178.781 176.117 0.022 0.000 1.298 42 I CA 0.223 61.570 61.300 0.078 0.000 1.445 42 I CB -0.186 37.923 38.000 0.181 0.000 1.075 42 I HN 0.052 nan 8.210 nan 0.000 0.482 43 S N 0.329 115.994 115.700 -0.059 0.000 2.369 43 S HA -0.138 4.326 4.470 -0.010 0.000 0.225 43 S C 0.966 175.539 174.600 -0.046 0.000 1.043 43 S CA 1.360 59.531 58.200 -0.049 0.000 1.074 43 S CB -0.085 63.069 63.200 -0.077 0.000 0.962 43 S HN 0.404 nan 8.310 nan 0.000 0.433 44 S N 0.084 115.749 115.700 -0.059 0.000 2.706 44 S HA 0.581 5.045 4.470 -0.010 0.000 0.270 44 S C -1.084 173.493 174.600 -0.039 0.000 1.163 44 S CA -0.562 57.601 58.200 -0.062 0.000 1.042 44 S CB 1.125 64.286 63.200 -0.065 0.000 1.079 44 S HN 0.150 nan 8.310 nan 0.000 0.474 45 L N 1.405 122.615 121.223 -0.021 0.000 2.271 45 L HA 0.669 5.003 4.340 -0.010 0.000 0.265 45 L C 0.468 177.354 176.870 0.027 0.000 1.013 45 L CA -0.467 54.416 54.840 0.072 0.000 0.820 45 L CB 1.798 44.024 42.059 0.278 0.000 1.352 45 L HN 0.544 nan 8.230 nan 0.000 0.443 46 S N 0.950 116.714 115.700 0.106 0.000 2.835 46 S HA 0.451 4.915 4.470 -0.010 0.000 0.286 46 S C -1.555 173.151 174.600 0.177 0.000 1.194 46 S CA -0.250 57.995 58.200 0.076 0.000 1.031 46 S CB -0.732 62.506 63.200 0.064 0.000 1.216 46 S HN 0.429 nan 8.310 nan 0.000 0.502 47 Y N 1.525 121.801 120.300 -0.039 0.000 2.282 47 Y HA 0.399 4.943 4.550 -0.010 0.000 0.317 47 Y C -1.122 174.708 175.900 -0.117 0.000 1.236 47 Y CA -1.144 56.921 58.100 -0.058 0.000 1.134 47 Y CB -0.051 38.385 38.460 -0.041 0.000 1.267 47 Y HN 0.421 nan 8.280 nan 0.000 0.410 48 N N 4.016 122.718 118.700 0.003 0.000 2.497 48 N HA 0.155 4.889 4.740 -0.010 0.000 0.271 48 N C 0.837 176.310 175.510 -0.061 0.000 1.142 48 N CA -0.250 52.746 53.050 -0.090 0.000 0.965 48 N CB 0.882 39.340 38.487 -0.048 0.000 1.077 48 N HN 0.965 nan 8.380 nan 0.000 0.462 49 R N 2.485 122.873 120.500 -0.187 0.000 2.285 49 R HA -0.001 4.333 4.340 -0.010 0.000 0.213 49 R C 0.521 176.892 176.300 0.117 0.000 1.068 49 R CA 0.934 56.923 56.100 -0.186 0.000 1.004 49 R CB -0.160 30.008 30.300 -0.221 0.000 0.873 49 R HN 0.522 nan 8.270 nan 0.000 0.467 50 N N 0.623 119.351 118.700 0.046 0.000 2.299 50 N HA -0.006 4.728 4.740 -0.010 0.000 0.187 50 N C 0.112 175.466 175.510 -0.260 0.000 1.099 50 N CA 0.603 53.636 53.050 -0.028 0.000 0.867 50 N CB 0.746 39.164 38.487 -0.114 0.000 0.974 50 N HN 0.466 nan 8.380 nan 0.000 0.477 51 E N -0.651 119.528 120.200 -0.035 0.000 2.743 51 E HA 0.053 4.397 4.350 -0.010 0.000 0.222 51 E C 1.359 178.026 176.600 0.113 0.000 0.959 51 E CA -0.047 56.341 56.400 -0.020 0.000 1.198 51 E CB 0.758 30.428 29.700 -0.050 0.000 1.100 51 E HN 0.032 nan 8.360 nan 0.000 0.518 52 V N -0.828 119.205 119.914 0.198 0.000 2.809 52 V HA 0.061 4.175 4.120 -0.010 0.000 0.256 52 V C 1.000 177.212 176.094 0.197 0.000 1.080 52 V CA 0.699 63.121 62.300 0.204 0.000 1.102 52 V CB 0.094 32.077 31.823 0.265 0.000 0.705 52 V HN 0.209 nan 8.190 nan 0.000 0.475 53 L N 1.146 122.522 121.223 0.255 0.000 2.502 53 L HA 0.777 5.111 4.340 -0.010 0.000 0.249 53 L C 0.085 177.069 176.870 0.189 0.000 1.446 53 L CA 0.295 55.237 54.840 0.169 0.000 0.887 53 L CB 0.448 42.576 42.059 0.116 0.000 1.126 53 L HN 0.383 nan 8.230 nan 0.000 0.509 54 A N 1.428 124.356 122.820 0.180 0.000 2.624 54 A HA 0.863 5.177 4.320 -0.010 0.000 0.267 54 A C -0.460 177.176 177.584 0.087 0.000 1.282 54 A CA -0.447 51.702 52.037 0.187 0.000 0.934 54 A CB 1.639 20.744 19.000 0.176 0.000 1.510 54 A HN 0.430 nan 8.150 nan 0.000 0.477 55 S N -1.268 114.479 115.700 0.078 0.000 2.536 55 S HA 0.505 4.968 4.470 -0.010 0.000 0.271 55 S C -1.406 173.215 174.600 0.035 0.000 1.134 55 S CA -0.646 57.577 58.200 0.038 0.000 0.897 55 S CB 0.952 64.164 63.200 0.020 0.000 1.094 55 S HN 0.633 nan 8.310 nan 0.000 0.473 56 N N 1.163 119.874 118.700 0.019 0.000 2.425 56 N HA 0.630 5.363 4.740 -0.010 0.000 0.268 56 N C -0.166 175.351 175.510 0.011 0.000 0.991 56 N CA -0.150 52.909 53.050 0.015 0.000 0.931 56 N CB 1.527 40.020 38.487 0.009 0.000 1.130 56 N HN 0.665 nan 8.380 nan 0.000 0.493 57 G N 0.632 109.442 108.800 0.017 0.000 2.473 57 G HA2 0.335 4.289 3.960 -0.010 0.000 0.321 57 G HA3 0.335 4.289 3.960 -0.010 0.000 0.321 57 G C -1.164 173.748 174.900 0.020 0.000 1.200 57 G CA -0.825 44.287 45.100 0.021 0.000 0.963 57 G HN 0.663 nan 8.290 nan 0.000 0.483 58 D N -0.114 120.301 120.400 0.024 0.000 2.383 58 D HA 0.380 5.014 4.640 -0.010 0.000 0.252 58 D C 0.171 176.486 176.300 0.025 0.000 1.166 58 D CA -0.174 53.841 54.000 0.024 0.000 0.879 58 D CB 1.653 42.471 40.800 0.030 0.000 1.164 58 D HN 0.418 nan 8.370 nan 0.000 0.462 59 K N 1.719 122.130 120.400 0.017 0.000 2.350 59 K HA 0.766 5.080 4.320 -0.010 0.000 0.241 59 K C -1.595 175.015 176.600 0.017 0.000 0.994 59 K CA -1.130 55.163 56.287 0.010 0.000 0.839 59 K CB 1.393 33.896 32.500 0.005 0.000 1.244 59 K HN 0.506 nan 8.250 nan 0.000 0.443 60 I N 0.804 121.385 120.570 0.019 0.000 2.897 60 I HA 0.205 4.368 4.170 -0.010 0.000 0.299 60 I C -0.888 175.267 176.117 0.063 0.000 1.527 60 I CA -0.292 61.033 61.300 0.041 0.000 0.979 60 I CB 2.010 40.040 38.000 0.051 0.000 1.360 60 I HN 0.904 nan 8.210 nan 0.000 0.495 61 E N 1.541 121.793 120.200 0.087 0.000 3.536 61 E HA 0.497 4.841 4.350 -0.010 0.000 0.381 61 E C -0.452 176.283 176.600 0.224 0.000 0.471 61 E CA 0.394 56.869 56.400 0.125 0.000 2.090 61 E CB 0.122 29.864 29.700 0.070 0.000 2.208 61 E HN 0.542 nan 8.360 nan 0.000 0.475 62 S N 0.894 116.653 115.700 0.099 0.000 2.784 62 S HA 0.164 4.628 4.470 -0.010 0.000 0.322 62 S C -0.226 174.390 174.600 0.028 0.000 1.234 62 S CA 0.500 58.678 58.200 -0.037 0.000 1.064 62 S CB -0.935 62.213 63.200 -0.086 0.000 0.787 62 S HN 0.331 nan 8.310 nan 0.000 0.506 63 F N -0.040 119.906 119.950 -0.007 0.000 2.764 63 F HA 0.827 5.348 4.527 -0.010 0.000 0.347 63 F C -0.774 175.022 175.800 -0.006 0.000 1.151 63 F CA -1.699 56.297 58.000 -0.007 0.000 1.021 63 F CB 0.633 39.624 39.000 -0.014 0.000 1.438 63 F HN 0.167 nan 8.300 nan 0.000 0.516 64 V N 0.631 120.630 119.914 0.142 0.000 2.350 64 V HA 0.285 4.399 4.120 -0.010 0.000 0.276 64 V C -2.036 174.152 176.094 0.157 0.000 1.028 64 V CA -1.441 60.886 62.300 0.044 0.000 0.860 64 V CB 0.951 32.804 31.823 0.050 0.000 0.990 64 V HN 0.629 nan 8.190 nan 0.000 0.453 65 P HA -0.024 nan 4.420 nan 0.000 0.219 65 P C 0.268 177.583 177.300 0.026 0.000 1.150 65 P CA 1.010 64.187 63.100 0.129 0.000 0.814 65 P CB 0.361 32.086 31.700 0.042 0.000 0.787 66 K N -0.770 119.592 120.400 -0.064 0.000 2.579 66 K HA 0.268 4.582 4.320 -0.010 0.000 0.257 66 K C -1.655 174.788 176.600 -0.262 0.000 0.950 66 K CA -0.429 55.728 56.287 -0.217 0.000 0.862 66 K CB 1.879 34.158 32.500 -0.369 0.000 1.317 66 K HN -0.216 nan 8.250 nan 0.000 0.436 67 E N 1.768 121.835 120.200 -0.222 0.000 2.314 67 E HA 0.586 4.930 4.350 -0.010 0.000 0.272 67 E C -1.331 175.230 176.600 -0.066 0.000 0.884 67 E CA -0.978 55.370 56.400 -0.087 0.000 0.753 67 E CB 1.967 31.663 29.700 -0.007 0.000 1.213 67 E HN 0.691 nan 8.360 nan 0.000 0.432 68 G N 2.867 111.753 108.800 0.143 0.000 2.626 68 G HA2 0.500 4.454 3.960 -0.010 0.000 0.304 68 G HA3 0.500 4.454 3.960 -0.010 0.000 0.304 68 G C -1.300 173.704 174.900 0.173 0.000 1.385 68 G CA -0.752 44.401 45.100 0.089 0.000 0.957 68 G HN 0.398 nan 8.290 nan 0.000 0.504 69 K N 0.667 121.067 120.400 -0.001 0.000 2.328 69 K HA 0.719 5.033 4.320 -0.010 0.000 0.246 69 K C -0.582 176.171 176.600 0.255 0.000 0.955 69 K CA -1.005 55.374 56.287 0.153 0.000 0.817 69 K CB 2.633 35.182 32.500 0.081 0.000 1.208 69 K HN 0.206 nan 8.250 nan 0.000 0.432 70 K N 1.131 121.730 120.400 0.332 0.000 2.253 70 K HA 0.528 4.842 4.320 -0.010 0.000 0.277 70 K C -1.226 175.484 176.600 0.182 0.000 1.053 70 K CA -0.567 55.922 56.287 0.337 0.000 0.892 70 K CB 1.396 34.043 32.500 0.245 0.000 1.102 70 K HN 0.754 nan 8.250 nan 0.000 0.469 71 A N 3.562 126.478 122.820 0.159 0.000 2.310 71 A HA 0.673 4.987 4.320 -0.010 0.000 0.304 71 A C 0.424 178.063 177.584 0.092 0.000 1.231 71 A CA 0.047 52.144 52.037 0.100 0.000 0.799 71 A CB 0.651 19.695 19.000 0.073 0.000 1.162 71 A HN 0.889 nan 8.150 nan 0.000 0.486 72 G N 2.620 111.465 108.800 0.075 0.000 2.574 72 G HA2 -0.341 3.613 3.960 -0.010 0.000 0.282 72 G HA3 -0.341 3.613 3.960 -0.010 0.000 0.282 72 G C 0.665 175.608 174.900 0.071 0.000 1.257 72 G CA 0.354 45.491 45.100 0.062 0.000 0.956 72 G HN 1.704 nan 8.290 nan 0.000 0.560 73 N N 0.947 119.683 118.700 0.061 0.000 2.416 73 N HA 0.165 4.899 4.740 -0.010 0.000 0.215 73 N C 0.420 175.984 175.510 0.089 0.000 1.208 73 N CA 0.885 53.971 53.050 0.061 0.000 0.834 73 N CB 0.287 38.798 38.487 0.040 0.000 1.072 73 N HN 0.546 nan 8.380 nan 0.000 0.472 74 K N -0.304 120.168 120.400 0.121 0.000 2.261 74 K HA 0.581 4.894 4.320 -0.010 0.000 0.242 74 K C -1.681 175.090 176.600 0.286 0.000 1.083 74 K CA -0.730 55.661 56.287 0.172 0.000 0.880 74 K CB 1.376 33.950 32.500 0.122 0.000 1.353 74 K HN 0.071 nan 8.250 nan 0.000 0.486 75 F N 1.802 121.832 119.950 0.133 0.000 3.395 75 F HA 0.400 4.921 4.527 -0.010 0.000 0.382 75 F C -1.711 174.228 175.800 0.232 0.000 1.264 75 F CA -0.714 57.377 58.000 0.153 0.000 1.277 75 F CB 0.517 39.594 39.000 0.128 0.000 1.780 75 F HN 0.195 nan 8.300 nan 0.000 0.691 76 I N 5.599 126.024 120.570 -0.242 0.000 2.472 76 I HA 0.485 4.649 4.170 -0.010 0.000 0.290 76 I C -0.300 175.553 176.117 -0.440 0.000 1.016 76 I CA -0.949 60.207 61.300 -0.240 0.000 1.348 76 I CB 1.340 39.274 38.000 -0.110 0.000 1.417 76 I HN 0.300 nan 8.210 nan 0.000 0.521 77 V N 6.139 125.918 119.914 -0.225 0.000 2.443 77 V HA 0.437 4.551 4.120 -0.010 0.000 0.293 77 V C -0.073 175.965 176.094 -0.093 0.000 1.021 77 V CA -0.700 61.502 62.300 -0.164 0.000 0.848 77 V CB 2.101 33.944 31.823 0.033 0.000 0.998 77 V HN 0.594 nan 8.190 nan 0.000 0.424 78 V N 1.919 121.768 119.914 -0.108 0.000 2.815 78 V HA 0.828 4.941 4.120 -0.010 0.000 0.314 78 V C -0.682 175.364 176.094 -0.081 0.000 1.064 78 V CA -0.733 61.524 62.300 -0.071 0.000 0.952 78 V CB 2.188 33.986 31.823 -0.042 0.000 1.020 78 V HN 0.840 nan 8.190 nan 0.000 0.439 79 E N 2.389 122.561 120.200 -0.047 0.000 2.210 79 E HA 0.612 4.956 4.350 -0.010 0.000 0.266 79 E C -0.997 175.602 176.600 -0.002 0.000 0.883 79 E CA -0.695 55.685 56.400 -0.033 0.000 0.761 79 E CB 2.187 31.869 29.700 -0.030 0.000 1.156 79 E HN 0.676 nan 8.360 nan 0.000 0.412 80 R N 2.705 123.225 120.500 0.033 0.000 2.445 80 R HA 0.441 4.775 4.340 -0.010 0.000 0.308 80 R C -0.600 175.665 176.300 -0.059 0.000 0.961 80 R CA -0.743 55.367 56.100 0.015 0.000 0.862 80 R CB 1.653 32.000 30.300 0.078 0.000 1.144 80 R HN 0.512 nan 8.270 nan 0.000 0.447 81 Q N 2.130 121.818 119.800 -0.186 0.000 2.263 81 Q HA 0.207 4.541 4.340 -0.010 0.000 0.262 81 Q C -1.231 174.539 176.000 -0.383 0.000 0.984 81 Q CA -0.654 54.958 55.803 -0.318 0.000 0.813 81 Q CB 3.456 32.090 28.738 -0.172 0.000 1.299 81 Q HN 0.409 nan 8.270 nan 0.000 0.428 82 K N 2.758 122.829 120.400 -0.549 0.000 2.205 82 K HA 0.383 4.697 4.320 -0.010 0.000 0.279 82 K C -0.607 175.697 176.600 -0.493 0.000 1.027 82 K CA -0.532 55.462 56.287 -0.488 0.000 0.932 82 K CB 0.823 33.036 32.500 -0.478 0.000 1.032 82 K HN 0.343 nan 8.250 nan 0.000 0.466 83 R N 1.580 121.647 120.500 -0.722 0.000 2.668 83 R HA 0.353 4.687 4.340 -0.010 0.000 0.279 83 R C -0.895 174.896 176.300 -0.849 0.000 0.976 83 R CA -0.807 54.813 56.100 -0.800 0.000 0.978 83 R CB 1.843 31.563 30.300 -0.966 0.000 1.133 83 R HN 0.762 nan 8.270 nan 0.000 0.484 84 S N 2.412 117.831 115.700 -0.469 0.000 2.596 84 S HA 0.505 4.969 4.470 -0.010 0.000 0.318 84 S C -0.099 174.421 174.600 -0.133 0.000 1.097 84 S CA -0.881 57.156 58.200 -0.272 0.000 1.080 84 S CB 1.408 64.508 63.200 -0.166 0.000 0.991 84 S HN 0.555 nan 8.310 nan 0.000 0.471 85 L N 2.284 123.491 121.223 -0.026 0.000 2.313 85 L HA 0.894 5.228 4.340 -0.010 0.000 0.268 85 L C -1.183 175.719 176.870 0.053 0.000 1.010 85 L CA -0.385 54.496 54.840 0.070 0.000 0.814 85 L CB 2.166 44.349 42.059 0.207 0.000 1.304 85 L HN 0.674 nan 8.230 nan 0.000 0.441 86 T N 0.268 114.854 114.554 0.054 0.000 3.031 86 T HA 0.464 4.808 4.350 -0.010 0.000 0.305 86 T C -0.634 174.098 174.700 0.054 0.000 0.985 86 T CA -0.546 61.584 62.100 0.050 0.000 1.008 86 T CB 1.429 70.320 68.868 0.037 0.000 1.005 86 T HN 0.663 nan 8.240 nan 0.000 0.444 87 T N 1.679 116.267 114.554 0.057 0.000 2.932 87 T HA 0.724 5.068 4.350 -0.010 0.000 0.289 87 T C -0.090 174.637 174.700 0.045 0.000 1.039 87 T CA -0.949 61.175 62.100 0.040 0.000 1.024 87 T CB 1.540 70.422 68.868 0.025 0.000 1.090 87 T HN 0.521 nan 8.240 nan 0.000 0.496 88 S N 2.267 117.973 115.700 0.011 0.000 2.787 88 S HA 0.254 4.718 4.470 -0.010 0.000 0.140 88 S C -2.916 171.638 174.600 -0.077 0.000 1.240 88 S CA -0.892 57.291 58.200 -0.029 0.000 1.163 88 S CB 0.380 63.629 63.200 0.082 0.000 1.652 88 S HN 0.519 nan 8.310 nan 0.000 0.443 89 P HA 0.187 nan 4.420 nan 0.000 0.279 89 P C 1.082 178.300 177.300 -0.137 0.000 1.318 89 P CA -0.411 62.627 63.100 -0.103 0.000 0.819 89 P CB 0.664 32.302 31.700 -0.103 0.000 0.927 90 V N -0.537 119.314 119.914 -0.105 0.000 3.398 90 V HA -0.077 4.037 4.120 -0.010 0.000 0.275 90 V C 0.588 176.603 176.094 -0.132 0.000 1.207 90 V CA 0.967 63.206 62.300 -0.102 0.000 1.189 90 V CB -1.141 30.654 31.823 -0.047 0.000 0.838 90 V HN 0.309 nan 8.190 nan 0.000 0.546 91 D N -0.125 120.180 120.400 -0.159 0.000 2.487 91 D HA 0.682 5.316 4.640 -0.010 0.000 0.262 91 D C -0.617 175.499 176.300 -0.306 0.000 1.130 91 D CA -0.651 53.225 54.000 -0.207 0.000 1.038 91 D CB 2.187 42.888 40.800 -0.166 0.000 1.142 91 D HN 0.303 nan 8.370 nan 0.000 0.575 92 I N 0.366 120.669 120.570 -0.445 0.000 2.680 92 I HA 0.119 4.283 4.170 -0.010 0.000 0.291 92 I C -0.301 175.495 176.117 -0.535 0.000 1.244 92 I CA -0.496 60.444 61.300 -0.599 0.000 1.042 92 I CB 2.196 39.529 38.000 -1.111 0.000 1.277 92 I HN 0.058 nan 8.210 nan 0.000 0.423 93 S N 4.279 119.786 115.700 -0.322 0.000 2.616 93 S HA 0.629 5.093 4.470 -0.010 0.000 0.277 93 S C -0.559 173.973 174.600 -0.113 0.000 1.234 93 S CA -0.340 57.749 58.200 -0.186 0.000 1.028 93 S CB 0.930 64.066 63.200 -0.108 0.000 0.988 93 S HN 0.387 nan 8.310 nan 0.000 0.522 94 I N 4.240 124.783 120.570 -0.045 0.000 2.385 94 I HA 0.346 4.510 4.170 -0.010 0.000 0.294 94 I C 0.935 177.038 176.117 -0.023 0.000 0.988 94 I CA -0.390 60.914 61.300 0.008 0.000 1.265 94 I CB 1.100 39.103 38.000 0.006 0.000 1.388 94 I HN 0.754 nan 8.210 nan 0.000 0.480 95 I N 2.775 123.329 120.570 -0.028 0.000 2.272 95 I HA 0.112 4.276 4.170 -0.010 0.000 0.235 95 I C 0.058 176.140 176.117 -0.059 0.000 1.071 95 I CA 0.538 61.809 61.300 -0.048 0.000 1.374 95 I CB -0.343 37.626 38.000 -0.050 0.000 1.121 95 I HN 0.371 nan 8.210 nan 0.000 0.420 96 D N 2.474 122.833 120.400 -0.067 0.000 2.767 96 D HA 0.078 4.712 4.640 -0.010 0.000 0.241 96 D C 1.332 177.576 176.300 -0.094 0.000 1.187 96 D CA 0.187 54.136 54.000 -0.086 0.000 0.999 96 D CB 1.202 41.945 40.800 -0.094 0.000 1.042 96 D HN 0.307 nan 8.370 nan 0.000 0.510 97 S N 1.099 116.757 115.700 -0.070 0.000 2.389 97 S HA -0.230 4.234 4.470 -0.010 0.000 0.231 97 S C 2.009 176.554 174.600 -0.091 0.000 1.052 97 S CA 1.985 60.161 58.200 -0.041 0.000 1.053 97 S CB -0.126 63.072 63.200 -0.004 0.000 0.886 97 S HN 0.373 nan 8.310 nan 0.000 0.456 98 V N -1.135 118.632 119.914 -0.244 0.000 3.041 98 V HA 0.258 4.372 4.120 -0.010 0.000 0.260 98 V C 1.235 177.073 176.094 -0.427 0.000 1.105 98 V CA 1.688 63.605 62.300 -0.638 0.000 1.125 98 V CB -1.009 30.488 31.823 -0.544 0.000 0.730 98 V HN 0.552 nan 8.190 nan 0.000 0.479 99 N N -0.857 117.705 118.700 -0.229 0.000 2.143 99 N HA 0.143 4.877 4.740 -0.010 0.000 0.229 99 N C -0.198 175.203 175.510 -0.181 0.000 1.294 99 N CA -0.226 52.719 53.050 -0.174 0.000 0.883 99 N CB 0.577 38.984 38.487 -0.134 0.000 1.148 99 N HN 0.308 nan 8.380 nan 0.000 0.511 100 D N 1.530 121.827 120.400 -0.171 0.000 2.401 100 D HA 0.048 4.681 4.640 -0.010 0.000 0.254 100 D C 0.487 176.576 176.300 -0.351 0.000 1.192 100 D CA 0.191 54.074 54.000 -0.194 0.000 0.885 100 D CB 0.727 41.447 40.800 -0.134 0.000 1.147 100 D HN 0.046 nan 8.370 nan 0.000 0.478 101 R N 2.147 122.383 120.500 -0.441 0.000 2.858 101 R HA 0.013 4.347 4.340 -0.010 0.000 0.228 101 R C 0.191 176.213 176.300 -0.462 0.000 1.471 101 R CA 0.045 55.657 56.100 -0.813 0.000 1.342 101 R CB -0.978 29.046 30.300 -0.460 0.000 1.152 101 R HN 0.370 nan 8.270 nan 0.000 0.521 102 T N -0.587 113.799 114.554 -0.281 0.000 2.794 102 T HA 0.354 4.698 4.350 -0.010 0.000 0.296 102 T C -0.043 174.746 174.700 0.149 0.000 0.949 102 T CA -0.605 61.410 62.100 -0.142 0.000 1.101 102 T CB 0.421 69.139 68.868 -0.250 0.000 0.905 102 T HN 0.313 nan 8.240 nan 0.000 0.516 103 Y N 0.843 121.182 120.300 0.065 0.000 2.545 103 Y HA 0.743 5.287 4.550 -0.010 0.000 0.348 103 Y C -3.079 172.841 175.900 0.032 0.000 1.002 103 Y CA -3.797 54.393 58.100 0.149 0.000 1.039 103 Y CB 0.955 39.532 38.460 0.196 0.000 1.271 103 Y HN 0.367 nan 8.280 nan 0.000 0.467 104 P HA 0.256 nan 4.420 nan 0.000 0.271 104 P C 0.626 177.950 177.300 0.040 0.000 1.233 104 P CA 1.265 64.390 63.100 0.042 0.000 0.764 104 P CB 1.026 32.811 31.700 0.143 0.000 0.825 105 G N 2.388 111.102 108.800 -0.143 0.000 2.231 105 G HA2 -0.106 3.848 3.960 -0.010 0.000 0.206 105 G HA3 -0.106 3.848 3.960 -0.010 0.000 0.206 105 G C 0.382 175.133 174.900 -0.248 0.000 0.996 105 G CA -0.042 45.006 45.100 -0.086 0.000 0.645 105 G HN 0.813 nan 8.290 nan 0.000 0.498 106 A N 0.416 122.760 122.820 -0.794 0.000 2.555 106 A HA 0.528 4.842 4.320 -0.010 0.000 0.233 106 A C 0.604 177.980 177.584 -0.346 0.000 1.060 106 A CA 0.607 52.143 52.037 -0.835 0.000 0.759 106 A CB 0.153 18.475 19.000 -1.130 0.000 0.995 106 A HN 0.987 nan 8.150 nan 0.000 0.506 107 L N 1.933 123.046 121.223 -0.184 0.000 2.312 107 L HA 0.408 4.742 4.340 -0.010 0.000 0.281 107 L C 0.585 177.394 176.870 -0.101 0.000 1.070 107 L CA 0.010 54.782 54.840 -0.112 0.000 0.805 107 L CB 1.117 43.148 42.059 -0.046 0.000 1.174 107 L HN 0.867 nan 8.230 nan 0.000 0.434 108 Q N 2.888 122.636 119.800 -0.086 0.000 2.605 108 Q HA 0.635 4.969 4.340 -0.010 0.000 0.296 108 Q C -1.452 174.519 176.000 -0.048 0.000 1.056 108 Q CA -0.982 54.775 55.803 -0.078 0.000 0.778 108 Q CB 2.894 31.569 28.738 -0.106 0.000 1.497 108 Q HN 0.448 nan 8.270 nan 0.000 0.443 109 L N 1.112 122.308 121.223 -0.044 0.000 2.305 109 L HA 0.545 4.879 4.340 -0.010 0.000 0.284 109 L C -0.138 176.709 176.870 -0.039 0.000 1.013 109 L CA -0.851 53.968 54.840 -0.036 0.000 0.819 109 L CB 1.454 43.495 42.059 -0.030 0.000 1.227 109 L HN 0.736 nan 8.230 nan 0.000 0.417 110 A N 3.021 125.817 122.820 -0.039 0.000 3.052 110 A HA 0.194 4.508 4.320 -0.010 0.000 0.266 110 A C -0.022 177.568 177.584 0.008 0.000 1.855 110 A CA -0.206 51.822 52.037 -0.015 0.000 1.473 110 A CB -1.031 18.010 19.000 0.068 0.000 1.038 110 A HN 0.751 nan 8.150 nan 0.000 0.619 111 D N -1.108 119.290 120.400 -0.004 0.000 2.585 111 D HA 0.234 4.868 4.640 -0.010 0.000 0.254 111 D C 0.587 176.888 176.300 0.003 0.000 1.067 111 D CA -0.816 53.185 54.000 0.003 0.000 1.090 111 D CB 0.556 41.352 40.800 -0.008 0.000 1.408 111 D HN 0.015 nan 8.370 nan 0.000 0.554 112 K N -0.370 120.032 120.400 0.004 0.000 2.160 112 K HA -0.148 4.166 4.320 -0.010 0.000 0.206 112 K C 1.891 178.485 176.600 -0.010 0.000 1.047 112 K CA 1.538 57.825 56.287 0.000 0.000 0.930 112 K CB -0.366 32.134 32.500 -0.000 0.000 0.720 112 K HN 0.529 nan 8.250 nan 0.000 0.450 113 A N 1.661 124.474 122.820 -0.013 0.000 1.917 113 A HA -0.207 4.107 4.320 -0.010 0.000 0.219 113 A C 2.111 179.684 177.584 -0.019 0.000 1.182 113 A CA 1.594 53.620 52.037 -0.018 0.000 0.633 113 A CB -0.553 18.435 19.000 -0.020 0.000 0.819 113 A HN 0.314 nan 8.150 nan 0.000 0.448 114 L N -0.048 121.165 121.223 -0.016 0.000 2.027 114 L HA -0.076 4.258 4.340 -0.010 0.000 0.206 114 L C 2.263 179.119 176.870 -0.023 0.000 1.074 114 L CA 2.095 56.929 54.840 -0.010 0.000 0.745 114 L CB -0.786 41.267 42.059 -0.010 0.000 0.898 114 L HN 0.114 nan 8.230 nan 0.000 0.433 115 V N 0.045 119.944 119.914 -0.025 0.000 2.380 115 V HA -0.299 3.815 4.120 -0.010 0.000 0.251 115 V C 2.314 178.385 176.094 -0.039 0.000 1.063 115 V CA 2.112 64.392 62.300 -0.033 0.000 1.055 115 V CB -0.858 30.957 31.823 -0.014 0.000 0.657 115 V HN 0.531 nan 8.190 nan 0.000 0.455 116 E N -0.632 119.549 120.200 -0.032 0.000 2.494 116 E HA 0.009 4.353 4.350 -0.010 0.000 0.193 116 E C 0.682 177.258 176.600 -0.040 0.000 1.074 116 E CA 0.197 56.574 56.400 -0.038 0.000 0.867 116 E CB -0.083 29.598 29.700 -0.033 0.000 0.924 116 E HN 0.700 nan 8.360 nan 0.000 0.502 117 N N -0.022 118.656 118.700 -0.036 0.000 2.979 117 N HA -0.193 4.541 4.740 -0.010 0.000 0.234 117 N C -0.775 174.724 175.510 -0.018 0.000 0.938 117 N CA 1.069 54.101 53.050 -0.029 0.000 0.961 117 N CB -0.729 37.732 38.487 -0.043 0.000 1.089 117 N HN 0.188 nan 8.380 nan 0.000 0.576 118 R N -0.714 119.774 120.500 -0.021 0.000 2.748 118 R HA 0.386 4.720 4.340 -0.010 0.000 0.283 118 R C -2.881 173.404 176.300 -0.026 0.000 1.507 118 R CA -1.512 54.572 56.100 -0.027 0.000 1.666 118 R CB 0.794 31.075 30.300 -0.033 0.000 1.237 118 R HN 0.026 nan 8.270 nan 0.000 0.633 119 P HA -0.045 nan 4.420 nan 0.000 0.268 119 P C -0.447 176.826 177.300 -0.045 0.000 1.208 119 P CA 0.166 63.250 63.100 -0.026 0.000 0.777 119 P CB 0.753 32.442 31.700 -0.017 0.000 0.875 120 T N 3.956 118.485 114.554 -0.041 0.000 2.875 120 T HA 0.257 4.601 4.350 -0.010 0.000 0.307 120 T C 0.499 175.171 174.700 -0.046 0.000 1.013 120 T CA -0.301 61.775 62.100 -0.039 0.000 0.970 120 T CB -0.444 68.406 68.868 -0.030 0.000 0.986 120 T HN 0.163 nan 8.240 nan 0.000 0.536 121 I N 4.600 125.139 120.570 -0.052 0.000 2.471 121 I HA 0.167 4.331 4.170 -0.010 0.000 0.286 121 I C 0.520 176.629 176.117 -0.013 0.000 1.079 121 I CA -0.353 60.916 61.300 -0.052 0.000 1.398 121 I CB 0.046 38.013 38.000 -0.054 0.000 1.403 121 I HN 0.442 nan 8.210 nan 0.000 0.530 122 L N 7.258 128.481 121.223 -0.001 0.000 2.305 122 L HA 0.394 4.728 4.340 -0.010 0.000 0.281 122 L C 0.138 177.043 176.870 0.058 0.000 1.085 122 L CA -0.188 54.671 54.840 0.032 0.000 0.813 122 L CB 0.725 42.818 42.059 0.057 0.000 1.157 122 L HN 0.472 nan 8.230 nan 0.000 0.436 123 M N 5.603 125.238 119.600 0.058 0.000 2.044 123 M HA 0.455 4.929 4.480 -0.010 0.000 0.333 123 M C -0.674 175.671 176.300 0.075 0.000 1.004 123 M CA -0.556 54.785 55.300 0.068 0.000 0.954 123 M CB 1.435 34.066 32.600 0.051 0.000 1.468 123 M HN 0.455 nan 8.290 nan 0.000 0.414 124 V N 0.129 120.102 119.914 0.098 0.000 3.159 124 V HA 0.612 4.726 4.120 -0.010 0.000 0.308 124 V C -0.806 175.352 176.094 0.106 0.000 1.190 124 V CA -1.286 61.084 62.300 0.118 0.000 1.037 124 V CB 2.096 34.043 31.823 0.207 0.000 1.060 124 V HN 0.752 nan 8.190 nan 0.000 0.437 125 K N 2.442 122.902 120.400 0.101 0.000 2.416 125 K HA 0.421 4.735 4.320 -0.010 0.000 0.283 125 K C 0.042 176.703 176.600 0.102 0.000 1.037 125 K CA -0.237 56.097 56.287 0.080 0.000 0.995 125 K CB 0.402 32.943 32.500 0.069 0.000 0.938 125 K HN 0.917 nan 8.250 nan 0.000 0.475 126 R N 2.822 123.357 120.500 0.059 0.000 2.854 126 R HA 0.390 4.724 4.340 -0.010 0.000 0.271 126 R C -0.781 175.533 176.300 0.024 0.000 0.994 126 R CA -1.159 54.962 56.100 0.036 0.000 0.945 126 R CB 1.103 31.386 30.300 -0.030 0.000 1.194 126 R HN 0.350 nan 8.270 nan 0.000 0.476 127 K N 0.991 121.404 120.400 0.021 0.000 2.149 127 K HA 0.234 4.547 4.320 -0.010 0.000 0.245 127 K C -2.213 174.390 176.600 0.005 0.000 1.024 127 K CA -1.434 54.866 56.287 0.022 0.000 0.899 127 K CB 0.225 32.745 32.500 0.033 0.000 1.038 127 K HN 0.377 nan 8.250 nan 0.000 0.496 128 P HA 0.191 nan 4.420 nan 0.000 0.275 128 P C -0.875 176.429 177.300 0.007 0.000 1.228 128 P CA -0.049 63.053 63.100 0.004 0.000 0.786 128 P CB 0.597 32.300 31.700 0.005 0.000 0.927 129 I N 1.917 122.492 120.570 0.009 0.000 2.934 129 I HA 0.404 4.568 4.170 -0.010 0.000 0.306 129 I C -0.836 175.294 176.117 0.022 0.000 1.110 129 I CA -1.107 60.203 61.300 0.017 0.000 1.019 129 I CB 2.291 40.305 38.000 0.024 0.000 1.227 129 I HN 0.136 nan 8.210 nan 0.000 0.434 130 N N 4.216 122.932 118.700 0.026 0.000 2.419 130 N HA 0.531 5.265 4.740 -0.010 0.000 0.277 130 N C -1.207 174.326 175.510 0.039 0.000 1.006 130 N CA -0.319 52.748 53.050 0.028 0.000 0.923 130 N CB 1.298 39.800 38.487 0.026 0.000 1.140 130 N HN 0.317 nan 8.380 nan 0.000 0.488 131 I N 2.070 122.664 120.570 0.040 0.000 2.498 131 I HA 0.364 4.528 4.170 -0.010 0.000 0.301 131 I C -0.765 175.381 176.117 0.048 0.000 0.984 131 I CA -0.688 60.644 61.300 0.053 0.000 1.204 131 I CB 1.320 39.354 38.000 0.056 0.000 1.362 131 I HN 0.559 nan 8.210 nan 0.000 0.471 132 N N 6.267 125.004 118.700 0.062 0.000 2.430 132 N HA 0.530 5.264 4.740 -0.010 0.000 0.290 132 N C -0.972 174.582 175.510 0.072 0.000 1.063 132 N CA -0.576 52.510 53.050 0.059 0.000 0.883 132 N CB 2.080 40.602 38.487 0.059 0.000 1.465 132 N HN 0.453 nan 8.380 nan 0.000 0.493 133 I N 1.214 121.813 120.570 0.048 0.000 2.488 133 I HA 0.261 4.425 4.170 -0.010 0.000 0.299 133 I C -0.258 175.897 176.117 0.064 0.000 0.984 133 I CA -0.561 60.762 61.300 0.038 0.000 1.250 133 I CB 1.085 39.029 38.000 -0.093 0.000 1.389 133 I HN 0.693 nan 8.210 nan 0.000 0.488 134 D N 6.945 127.404 120.400 0.098 0.000 2.755 134 D HA 0.170 4.803 4.640 -0.010 0.000 0.257 134 D C -0.029 176.331 176.300 0.100 0.000 1.291 134 D CA -0.274 53.787 54.000 0.102 0.000 0.836 134 D CB -0.150 40.714 40.800 0.108 0.000 1.059 134 D HN 0.278 nan 8.370 nan 0.000 0.486 135 L N 0.862 122.121 121.223 0.061 0.000 2.473 135 L HA 0.232 4.566 4.340 -0.010 0.000 0.268 135 L C -1.561 175.389 176.870 0.132 0.000 1.215 135 L CA -1.319 53.529 54.840 0.013 0.000 0.823 135 L CB 0.275 42.228 42.059 -0.177 0.000 1.099 135 L HN 0.020 nan 8.230 nan 0.000 0.483 136 P HA 0.062 nan 4.420 nan 0.000 0.274 136 P C 0.095 177.571 177.300 0.293 0.000 1.231 136 P CA -0.008 63.204 63.100 0.187 0.000 0.790 136 P CB 0.659 32.432 31.700 0.122 0.000 0.951 137 G N 1.164 110.085 108.800 0.201 0.000 2.386 137 G HA2 -0.196 3.758 3.960 -0.010 0.000 0.295 137 G HA3 -0.196 3.758 3.960 -0.010 0.000 0.295 137 G C -0.002 175.094 174.900 0.327 0.000 0.979 137 G CA 0.227 45.470 45.100 0.240 0.000 1.193 137 G HN 0.557 nan 8.290 nan 0.000 0.508 138 L N -0.629 120.744 121.223 0.249 0.000 3.573 138 L HA 0.322 4.656 4.340 -0.010 0.000 0.335 138 L C 1.079 178.029 176.870 0.133 0.000 1.321 138 L CA -0.147 54.822 54.840 0.216 0.000 1.009 138 L CB 0.182 42.424 42.059 0.305 0.000 1.417 138 L HN 0.496 nan 8.230 nan 0.000 0.619 139 K N -0.356 120.109 120.400 0.110 0.000 2.485 139 K HA 0.456 4.770 4.320 -0.010 0.000 0.277 139 K C 0.958 177.593 176.600 0.058 0.000 0.990 139 K CA 0.440 56.774 56.287 0.078 0.000 0.994 139 K CB 0.017 32.558 32.500 0.068 0.000 0.906 139 K HN 0.193 nan 8.250 nan 0.000 0.488 140 G N 1.878 110.707 108.800 0.048 0.000 2.273 140 G HA2 -0.292 3.661 3.960 -0.010 0.000 0.280 140 G HA3 -0.292 3.661 3.960 -0.010 0.000 0.280 140 G C 0.127 175.046 174.900 0.031 0.000 1.047 140 G CA 0.744 45.865 45.100 0.035 0.000 0.869 140 G HN 0.859 nan 8.290 nan 0.000 0.502 141 E N -1.583 118.642 120.200 0.041 0.000 2.461 141 E HA -0.033 4.311 4.350 -0.010 0.000 0.185 141 E C 1.828 178.456 176.600 0.047 0.000 0.942 141 E CA 0.267 56.688 56.400 0.035 0.000 1.434 141 E CB -0.248 29.471 29.700 0.031 0.000 1.899 141 E HN 0.435 nan 8.360 nan 0.000 0.862 142 N N 0.570 119.306 118.700 0.060 0.000 2.457 142 N HA -0.004 4.729 4.740 -0.010 0.000 0.180 142 N C 0.509 176.043 175.510 0.040 0.000 1.050 142 N CA 0.357 53.444 53.050 0.061 0.000 0.906 142 N CB 0.245 38.777 38.487 0.075 0.000 0.968 142 N HN -0.167 nan 8.380 nan 0.000 0.445 143 S N 0.759 116.480 115.700 0.036 0.000 2.584 143 S HA 0.521 4.985 4.470 -0.010 0.000 0.273 143 S C -0.069 174.542 174.600 0.019 0.000 1.311 143 S CA -0.600 57.617 58.200 0.029 0.000 1.034 143 S CB 1.283 64.501 63.200 0.029 0.000 0.939 143 S HN 0.334 nan 8.310 nan 0.000 0.513 144 I N 1.405 121.985 120.570 0.017 0.000 2.913 144 I HA 0.433 4.597 4.170 -0.010 0.000 0.302 144 I C -1.337 174.786 176.117 0.009 0.000 1.246 144 I CA -0.683 60.622 61.300 0.008 0.000 1.010 144 I CB 1.894 39.895 38.000 0.000 0.000 1.259 144 I HN 0.438 nan 8.210 nan 0.000 0.434 145 K N 5.965 126.367 120.400 0.004 0.000 2.339 145 K HA 0.538 4.851 4.320 -0.010 0.000 0.264 145 K C -1.748 174.849 176.600 -0.005 0.000 0.986 145 K CA -0.523 55.766 56.287 0.004 0.000 0.866 145 K CB 1.495 33.997 32.500 0.004 0.000 1.103 145 K HN 0.453 nan 8.250 nan 0.000 0.441 146 V N 5.142 125.053 119.914 -0.005 0.000 2.406 146 V HA 0.028 4.142 4.120 -0.010 0.000 0.272 146 V C 0.772 176.854 176.094 -0.019 0.000 1.043 146 V CA -0.409 61.879 62.300 -0.020 0.000 0.915 146 V CB 1.203 33.011 31.823 -0.025 0.000 0.988 146 V HN 0.869 nan 8.190 nan 0.000 0.466 147 D N 2.480 122.865 120.400 -0.024 0.000 2.085 147 D HA -0.068 4.566 4.640 -0.010 0.000 0.199 147 D C 0.706 176.992 176.300 -0.024 0.000 0.981 147 D CA 1.436 55.425 54.000 -0.019 0.000 0.834 147 D CB 0.241 41.030 40.800 -0.018 0.000 0.992 147 D HN 0.605 nan 8.370 nan 0.000 0.457 148 D N 0.639 121.014 120.400 -0.042 0.000 2.485 148 D HA 0.206 4.840 4.640 -0.010 0.000 0.229 148 D C -2.615 173.627 176.300 -0.098 0.000 1.101 148 D CA -2.307 51.661 54.000 -0.052 0.000 0.906 148 D CB 1.132 41.902 40.800 -0.050 0.000 1.019 148 D HN -0.150 nan 8.370 nan 0.000 0.516 149 P HA 0.085 nan 4.420 nan 0.000 0.263 149 P C -0.554 176.530 177.300 -0.361 0.000 1.276 149 P CA 0.127 63.143 63.100 -0.141 0.000 0.986 149 P CB 0.214 31.927 31.700 0.023 0.000 1.105 150 T N -0.019 114.133 114.554 -0.669 0.000 2.812 150 T HA 0.269 4.613 4.350 -0.010 0.000 0.294 150 T C 0.436 174.503 174.700 -1.055 0.000 1.159 150 T CA -0.579 61.024 62.100 -0.828 0.000 1.008 150 T CB 0.734 69.427 68.868 -0.292 0.000 1.289 150 T HN 0.098 nan 8.240 nan 0.000 0.514 151 Y N 1.764 121.669 120.300 -0.659 0.000 2.036 151 Y HA 0.064 4.608 4.550 -0.010 0.000 0.273 151 Y C 2.548 178.365 175.900 -0.139 0.000 1.135 151 Y CA 2.657 60.645 58.100 -0.187 0.000 1.106 151 Y CB -1.138 37.367 38.460 0.074 0.000 0.976 151 Y HN 0.842 nan 8.280 nan 0.000 0.483 152 G N 1.079 109.655 108.800 -0.373 0.000 2.513 152 G HA2 -0.293 3.661 3.960 -0.010 0.000 0.219 152 G HA3 -0.293 3.661 3.960 -0.010 0.000 0.219 152 G C 1.821 176.536 174.900 -0.309 0.000 1.160 152 G CA 1.239 46.098 45.100 -0.401 0.000 0.767 152 G HN 0.307 nan 8.290 nan 0.000 0.571 153 K N 0.058 120.306 120.400 -0.253 0.000 1.965 153 K HA -0.053 4.261 4.320 -0.010 0.000 0.218 153 K C 2.707 179.188 176.600 -0.199 0.000 1.048 153 K CA 1.266 57.432 56.287 -0.201 0.000 0.960 153 K CB -1.139 31.245 32.500 -0.193 0.000 0.732 153 K HN 0.201 nan 8.250 nan 0.000 0.444 154 V N 1.945 121.715 119.914 -0.240 0.000 2.363 154 V HA -0.301 3.813 4.120 -0.010 0.000 0.254 154 V C 2.455 178.492 176.094 -0.094 0.000 1.074 154 V CA 2.009 64.233 62.300 -0.127 0.000 1.069 154 V CB -0.610 31.178 31.823 -0.058 0.000 0.659 154 V HN 0.305 nan 8.190 nan 0.000 0.455 155 S N 0.489 116.075 115.700 -0.191 0.000 2.354 155 S HA -0.178 4.286 4.470 -0.010 0.000 0.219 155 S C 2.159 176.675 174.600 -0.140 0.000 1.035 155 S CA 1.588 59.671 58.200 -0.195 0.000 1.037 155 S CB -1.022 61.930 63.200 -0.414 0.000 0.956 155 S HN 0.702 nan 8.310 nan 0.000 0.428 156 G N 1.463 110.174 108.800 -0.148 0.000 2.469 156 G HA2 -0.176 3.778 3.960 -0.010 0.000 0.219 156 G HA3 -0.176 3.778 3.960 -0.010 0.000 0.219 156 G C 1.575 176.428 174.900 -0.078 0.000 1.150 156 G CA 1.205 46.244 45.100 -0.101 0.000 0.763 156 G HN 0.602 nan 8.290 nan 0.000 0.561 157 A N 0.803 123.578 122.820 -0.075 0.000 1.917 157 A HA -0.057 4.257 4.320 -0.010 0.000 0.219 157 A C 2.427 179.978 177.584 -0.055 0.000 1.182 157 A CA 1.595 53.600 52.037 -0.053 0.000 0.633 157 A CB -0.385 18.591 19.000 -0.040 0.000 0.819 157 A HN 0.425 nan 8.150 nan 0.000 0.448 158 I N -0.364 120.164 120.570 -0.069 0.000 2.202 158 I HA -0.257 3.907 4.170 -0.010 0.000 0.242 158 I C 2.038 178.083 176.117 -0.121 0.000 1.091 158 I CA 1.794 63.030 61.300 -0.107 0.000 1.368 158 I CB -0.738 37.179 38.000 -0.139 0.000 1.058 158 I HN 0.267 nan 8.210 nan 0.000 0.410 159 D N 0.772 121.114 120.400 -0.097 0.000 2.149 159 D HA -0.227 4.407 4.640 -0.010 0.000 0.194 159 D C 2.097 178.367 176.300 -0.050 0.000 1.001 159 D CA 1.442 55.400 54.000 -0.071 0.000 0.849 159 D CB -0.053 40.713 40.800 -0.056 0.000 0.939 159 D HN 0.380 nan 8.370 nan 0.000 0.449 160 E N -0.075 120.098 120.200 -0.045 0.000 2.012 160 E HA -0.165 4.179 4.350 -0.010 0.000 0.197 160 E C 2.318 178.910 176.600 -0.013 0.000 1.007 160 E CA 0.692 57.077 56.400 -0.025 0.000 0.816 160 E CB -0.190 29.495 29.700 -0.026 0.000 0.762 160 E HN 0.269 nan 8.360 nan 0.000 0.451 161 L N 0.750 121.958 121.223 -0.026 0.000 2.151 161 L HA -0.263 4.071 4.340 -0.010 0.000 0.215 161 L C 2.464 179.348 176.870 0.023 0.000 1.084 161 L CA 0.839 55.675 54.840 -0.007 0.000 0.764 161 L CB -0.750 41.282 42.059 -0.045 0.000 0.891 161 L HN 0.074 nan 8.230 nan 0.000 0.435 162 V N -0.737 119.156 119.914 -0.036 0.000 2.244 162 V HA -0.251 3.863 4.120 -0.010 0.000 0.244 162 V C 2.513 178.686 176.094 0.131 0.000 1.042 162 V CA 2.116 64.415 62.300 -0.003 0.000 1.006 162 V CB -0.715 31.067 31.823 -0.068 0.000 0.641 162 V HN 0.440 nan 8.190 nan 0.000 0.446 163 S N -0.048 115.694 115.700 0.071 0.000 2.383 163 S HA -0.300 4.164 4.470 -0.010 0.000 0.229 163 S C 1.965 176.617 174.600 0.087 0.000 1.030 163 S CA 1.930 60.175 58.200 0.076 0.000 1.002 163 S CB -0.431 62.786 63.200 0.028 0.000 0.829 163 S HN 0.614 nan 8.310 nan 0.000 0.467 164 K N -0.231 120.215 120.400 0.077 0.000 2.209 164 K HA -0.157 4.157 4.320 -0.010 0.000 0.204 164 K C 1.863 178.518 176.600 0.092 0.000 1.048 164 K CA 1.195 57.515 56.287 0.054 0.000 0.940 164 K CB -0.174 32.353 32.500 0.045 0.000 0.729 164 K HN 0.573 nan 8.250 nan 0.000 0.451 165 W N 1.316 122.632 121.300 0.027 0.000 2.480 165 W HA 0.000 4.654 4.660 -0.010 0.000 0.299 165 W C 1.674 178.284 176.519 0.153 0.000 1.187 165 W CA 0.779 58.198 57.345 0.123 0.000 1.347 165 W CB -0.083 29.438 29.460 0.101 0.000 1.121 165 W HN 0.047 nan 8.180 nan 0.000 0.533 166 N N 0.811 119.769 118.700 0.430 0.000 2.223 166 N HA -0.210 4.524 4.740 -0.010 0.000 0.185 166 N C 1.468 176.999 175.510 0.036 0.000 1.016 166 N CA 1.816 55.041 53.050 0.292 0.000 0.863 166 N CB -0.355 38.283 38.487 0.251 0.000 0.983 166 N HN 0.287 nan 8.380 nan 0.000 0.429 167 E N 1.599 121.790 120.200 -0.014 0.000 2.028 167 E HA -0.107 4.237 4.350 -0.010 0.000 0.190 167 E C 1.839 178.315 176.600 -0.208 0.000 0.984 167 E CA 1.306 57.656 56.400 -0.084 0.000 0.800 167 E CB -0.204 29.456 29.700 -0.065 0.000 0.758 167 E HN 0.167 nan 8.360 nan 0.000 0.448 168 K N -1.342 118.863 120.400 -0.325 0.000 2.152 168 K HA -0.133 4.181 4.320 -0.010 0.000 0.206 168 K C -0.296 175.746 176.600 -0.930 0.000 1.048 168 K CA 1.033 56.948 56.287 -0.621 0.000 0.933 168 K CB -0.049 32.004 32.500 -0.745 0.000 0.721 168 K HN 0.184 nan 8.250 nan 0.000 0.447 169 Y N -0.283 119.694 120.300 -0.538 0.000 2.426 169 Y HA 0.224 4.767 4.550 -0.010 0.000 0.325 169 Y C 0.308 176.016 175.900 -0.321 0.000 0.989 169 Y CA -0.836 56.922 58.100 -0.570 0.000 1.284 169 Y CB 2.122 39.882 38.460 -1.167 0.000 1.104 169 Y HN -0.079 nan 8.280 nan 0.000 0.481 170 S N -0.227 115.433 115.700 -0.068 0.000 2.502 170 S HA -0.062 4.402 4.470 -0.010 0.000 0.215 170 S C 1.904 176.523 174.600 0.033 0.000 1.009 170 S CA 0.315 58.514 58.200 -0.001 0.000 0.908 170 S CB 0.284 63.469 63.200 -0.025 0.000 0.801 170 S HN 0.615 nan 8.310 nan 0.000 0.505 171 S N 1.535 117.246 115.700 0.018 0.000 2.351 171 S HA -0.015 4.449 4.470 -0.010 0.000 0.220 171 S C 0.913 175.524 174.600 0.019 0.000 1.035 171 S CA 1.098 59.308 58.200 0.016 0.000 1.031 171 S CB -0.009 63.198 63.200 0.011 0.000 0.928 171 S HN 0.544 nan 8.310 nan 0.000 0.433 172 T N -0.117 114.460 114.554 0.038 0.000 2.924 172 T HA 0.521 4.865 4.350 -0.010 0.000 0.291 172 T C -0.244 174.547 174.700 0.150 0.000 1.045 172 T CA -0.578 61.522 62.100 -0.001 0.000 1.015 172 T CB 1.617 70.466 68.868 -0.033 0.000 1.103 172 T HN 0.574 nan 8.240 nan 0.000 0.496 173 H N -2.040 117.086 119.070 0.093 0.000 3.182 173 H HA 0.352 4.902 4.556 -0.010 0.000 0.254 173 H C -0.097 175.161 175.328 -0.117 0.000 1.197 173 H CA -0.505 55.607 56.048 0.107 0.000 1.061 173 H CB -0.321 29.493 29.762 0.087 0.000 1.722 173 H HN 0.511 nan 8.280 nan 0.000 0.662 174 T N 0.333 114.712 114.554 -0.293 0.000 2.809 174 T HA 0.599 4.943 4.350 -0.010 0.000 0.296 174 T C -0.387 174.011 174.700 -0.503 0.000 1.015 174 T CA -0.770 61.087 62.100 -0.404 0.000 0.954 174 T CB 1.461 70.117 68.868 -0.353 0.000 0.950 174 T HN 0.216 nan 8.240 nan 0.000 0.450 175 L N 3.766 124.428 121.223 -0.935 0.000 2.331 175 L HA 0.544 4.878 4.340 -0.010 0.000 0.275 175 L C -2.422 174.116 176.870 -0.553 0.000 1.022 175 L CA -3.026 51.334 54.840 -0.801 0.000 0.812 175 L CB 2.008 43.498 42.059 -0.949 0.000 1.257 175 L HN 0.360 nan 8.230 nan 0.000 0.435 176 P HA 0.085 nan 4.420 nan 0.000 0.270 176 P C -0.572 176.848 177.300 0.201 0.000 1.242 176 P CA -0.226 62.873 63.100 -0.002 0.000 0.768 176 P CB 0.681 32.383 31.700 0.003 0.000 0.820 177 A N 5.259 128.249 122.820 0.282 0.000 2.498 177 A HA 0.087 4.401 4.320 -0.010 0.000 0.239 177 A C 0.440 178.153 177.584 0.216 0.000 1.068 177 A CA -0.125 52.133 52.037 0.369 0.000 0.766 177 A CB -0.081 19.122 19.000 0.338 0.000 1.003 177 A HN 0.445 nan 8.150 nan 0.000 0.497 178 R N 1.925 122.532 120.500 0.179 0.000 2.210 178 R HA 0.328 4.662 4.340 -0.010 0.000 0.338 178 R C -0.537 175.811 176.300 0.081 0.000 1.062 178 R CA 0.025 56.187 56.100 0.104 0.000 0.902 178 R CB 0.572 30.913 30.300 0.069 0.000 1.050 178 R HN 0.716 nan 8.270 nan 0.000 0.461 179 T N 3.050 117.656 114.554 0.086 0.000 2.867 179 T HA 0.249 4.593 4.350 -0.010 0.000 0.282 179 T C -0.088 174.650 174.700 0.064 0.000 1.000 179 T CA -0.771 61.386 62.100 0.095 0.000 1.042 179 T CB 1.632 70.595 68.868 0.158 0.000 0.973 179 T HN 0.420 nan 8.240 nan 0.000 0.465 180 Q N 1.812 121.631 119.800 0.033 0.000 2.337 180 Q HA 0.275 4.609 4.340 -0.010 0.000 0.264 180 Q C -1.593 174.365 176.000 -0.071 0.000 1.007 180 Q CA -0.648 55.148 55.803 -0.012 0.000 0.727 180 Q CB 2.088 30.797 28.738 -0.049 0.000 1.256 180 Q HN 0.747 nan 8.270 nan 0.000 0.467 181 Y N 1.645 121.815 120.300 -0.217 0.000 2.304 181 Y HA 0.396 4.940 4.550 -0.010 0.000 0.328 181 Y C -0.598 175.132 175.900 -0.283 0.000 1.123 181 Y CA 0.288 58.148 58.100 -0.400 0.000 1.218 181 Y CB 1.019 39.225 38.460 -0.425 0.000 1.207 181 Y HN 0.487 nan 8.280 nan 0.000 0.495 182 S N 4.724 119.823 115.700 -1.002 0.000 2.556 182 S HA 0.534 4.998 4.470 -0.010 0.000 0.271 182 S C -1.712 172.373 174.600 -0.858 0.000 1.135 182 S CA -1.166 56.637 58.200 -0.662 0.000 0.858 182 S CB 2.051 65.036 63.200 -0.358 0.000 1.114 182 S HN 0.691 nan 8.310 nan 0.000 0.468 183 E N -0.365 119.568 120.200 -0.446 0.000 2.366 183 E HA 0.801 5.145 4.350 -0.010 0.000 0.278 183 E C -1.375 175.150 176.600 -0.125 0.000 0.923 183 E CA -0.954 55.275 56.400 -0.285 0.000 0.761 183 E CB 2.055 31.667 29.700 -0.146 0.000 1.231 183 E HN 0.407 nan 8.360 nan 0.000 0.443 184 S N 1.893 117.534 115.700 -0.098 0.000 2.578 184 S HA 0.328 4.792 4.470 -0.010 0.000 0.285 184 S C -1.181 173.345 174.600 -0.123 0.000 1.126 184 S CA -0.855 57.299 58.200 -0.077 0.000 0.878 184 S CB 0.942 64.096 63.200 -0.077 0.000 1.091 184 S HN 0.526 nan 8.310 nan 0.000 0.450 185 M N 3.635 123.140 119.600 -0.158 0.000 2.242 185 M HA 0.332 4.806 4.480 -0.010 0.000 0.344 185 M C -0.022 175.899 176.300 -0.632 0.000 1.140 185 M CA -0.255 54.836 55.300 -0.348 0.000 1.160 185 M CB 0.579 32.953 32.600 -0.376 0.000 1.491 185 M HN 0.474 nan 8.290 nan 0.000 0.459 186 V N 3.456 122.999 119.914 -0.618 0.000 2.686 186 V HA 0.187 4.301 4.120 -0.010 0.000 0.295 186 V C -0.148 175.488 176.094 -0.765 0.000 1.057 186 V CA -0.073 61.913 62.300 -0.525 0.000 1.012 186 V CB 0.591 32.210 31.823 -0.341 0.000 1.006 186 V HN 0.877 nan 8.190 nan 0.000 0.477 187 Y N 0.884 121.128 120.300 -0.094 0.000 2.563 187 Y HA 0.330 4.873 4.550 -0.010 0.000 0.273 187 Y C 0.791 176.732 175.900 0.069 0.000 1.034 187 Y CA 0.388 58.464 58.100 -0.041 0.000 1.217 187 Y CB 1.053 39.422 38.460 -0.151 0.000 1.380 187 Y HN 0.794 nan 8.280 nan 0.000 0.568 188 S N -1.259 114.580 115.700 0.231 0.000 2.680 188 S HA 0.244 4.708 4.470 -0.010 0.000 0.284 188 S C -0.329 174.401 174.600 0.216 0.000 1.055 188 S CA -1.034 57.310 58.200 0.239 0.000 0.849 188 S CB 1.396 64.707 63.200 0.184 0.000 1.068 188 S HN 0.078 nan 8.310 nan 0.000 0.453 189 K N 1.285 121.684 120.400 -0.001 0.000 2.044 189 K HA -0.141 4.173 4.320 -0.010 0.000 0.210 189 K C 2.391 178.920 176.600 -0.120 0.000 1.049 189 K CA 2.220 58.285 56.287 -0.369 0.000 0.927 189 K CB -0.532 31.564 32.500 -0.674 0.000 0.713 189 K HN 0.780 nan 8.250 nan 0.000 0.443 190 S N 1.319 116.985 115.700 -0.057 0.000 2.356 190 S HA -0.242 4.222 4.470 -0.010 0.000 0.223 190 S C 2.126 176.748 174.600 0.037 0.000 1.032 190 S CA 1.053 59.246 58.200 -0.011 0.000 1.005 190 S CB -0.424 62.784 63.200 0.013 0.000 0.867 190 S HN 0.271 nan 8.310 nan 0.000 0.449 191 Q N 1.340 121.189 119.800 0.081 0.000 1.975 191 Q HA -0.175 4.159 4.340 -0.010 0.000 0.205 191 Q C 2.226 178.242 176.000 0.026 0.000 0.990 191 Q CA 1.986 57.839 55.803 0.083 0.000 0.845 191 Q CB -0.605 28.170 28.738 0.062 0.000 0.913 191 Q HN 0.571 nan 8.270 nan 0.000 0.420 192 I N 0.995 121.583 120.570 0.031 0.000 2.286 192 I HA -0.233 3.931 4.170 -0.010 0.000 0.248 192 I C 2.564 178.696 176.117 0.026 0.000 1.115 192 I CA 1.877 63.188 61.300 0.018 0.000 1.392 192 I CB -0.691 37.349 38.000 0.066 0.000 1.065 192 I HN 0.252 nan 8.210 nan 0.000 0.418 193 S N -0.363 115.355 115.700 0.030 0.000 2.359 193 S HA -0.277 4.187 4.470 -0.010 0.000 0.222 193 S C 2.406 177.001 174.600 -0.009 0.000 1.038 193 S CA 2.455 60.654 58.200 -0.002 0.000 1.051 193 S CB -0.920 62.260 63.200 -0.035 0.000 0.944 193 S HN 0.756 nan 8.310 nan 0.000 0.433 194 S N 1.352 117.051 115.700 -0.001 0.000 2.368 194 S HA 0.013 4.476 4.470 -0.010 0.000 0.225 194 S C 2.132 176.730 174.600 -0.003 0.000 1.030 194 S CA 1.483 59.682 58.200 -0.002 0.000 0.999 194 S CB -0.990 62.222 63.200 0.020 0.000 0.844 194 S HN 0.732 nan 8.310 nan 0.000 0.459 195 A N 1.488 124.310 122.820 0.004 0.000 1.917 195 A HA 0.091 4.405 4.320 -0.010 0.000 0.219 195 A C 2.164 179.733 177.584 -0.026 0.000 1.182 195 A CA 1.661 53.695 52.037 -0.006 0.000 0.633 195 A CB -0.702 18.287 19.000 -0.018 0.000 0.819 195 A HN 0.623 nan 8.150 nan 0.000 0.448 196 L N -1.133 120.077 121.223 -0.021 0.000 2.769 196 L HA 0.179 4.513 4.340 -0.010 0.000 0.240 196 L C 0.607 177.468 176.870 -0.014 0.000 1.163 196 L CA 0.049 54.875 54.840 -0.023 0.000 0.962 196 L CB -0.431 41.636 42.059 0.013 0.000 1.258 196 L HN 0.657 nan 8.230 nan 0.000 0.513 197 N N 1.363 120.047 118.700 -0.027 0.000 2.686 197 N HA -0.180 4.554 4.740 -0.010 0.000 0.261 197 N C -0.664 174.828 175.510 -0.030 0.000 1.001 197 N CA 0.299 53.322 53.050 -0.044 0.000 0.764 197 N CB -0.244 38.202 38.487 -0.069 0.000 0.898 197 N HN 0.236 nan 8.380 nan 0.000 0.544 198 V N -1.556 118.348 119.914 -0.017 0.000 3.114 198 V HA 0.520 4.634 4.120 -0.010 0.000 0.308 198 V C -0.117 175.945 176.094 -0.053 0.000 1.168 198 V CA -1.279 61.011 62.300 -0.017 0.000 1.015 198 V CB 1.779 33.617 31.823 0.025 0.000 1.050 198 V HN 0.282 nan 8.190 nan 0.000 0.433 199 N N 1.445 120.100 118.700 -0.075 0.000 2.442 199 N HA 0.263 4.996 4.740 -0.010 0.000 0.265 199 N C 1.272 176.726 175.510 -0.094 0.000 1.138 199 N CA 0.604 53.603 53.050 -0.084 0.000 0.956 199 N CB 1.953 40.389 38.487 -0.084 0.000 1.067 199 N HN 1.098 nan 8.380 nan 0.000 0.474 200 A N 5.925 128.684 122.820 -0.101 0.000 1.896 200 A HA -0.234 4.080 4.320 -0.010 0.000 0.220 200 A C 1.951 179.475 177.584 -0.100 0.000 1.206 200 A CA 1.478 53.439 52.037 -0.127 0.000 0.647 200 A CB -0.332 18.506 19.000 -0.271 0.000 0.828 200 A HN 0.789 nan 8.150 nan 0.000 0.455 201 K N -0.252 120.080 120.400 -0.113 0.000 2.160 201 K HA -0.112 4.202 4.320 -0.010 0.000 0.206 201 K C 1.955 178.515 176.600 -0.067 0.000 1.047 201 K CA 1.408 57.647 56.287 -0.079 0.000 0.930 201 K CB -1.234 31.219 32.500 -0.077 0.000 0.720 201 K HN 0.425 nan 8.250 nan 0.000 0.450 202 V N 2.115 121.967 119.914 -0.103 0.000 2.261 202 V HA -0.240 3.874 4.120 -0.010 0.000 0.246 202 V C 2.519 178.505 176.094 -0.180 0.000 1.047 202 V CA 1.570 63.778 62.300 -0.154 0.000 1.015 202 V CB -0.668 31.030 31.823 -0.208 0.000 0.642 202 V HN 0.130 nan 8.190 nan 0.000 0.446 203 L N 0.017 121.136 121.223 -0.174 0.000 1.989 203 L HA -0.231 4.103 4.340 -0.010 0.000 0.211 203 L C 2.593 179.444 176.870 -0.031 0.000 1.071 203 L CA 2.279 57.027 54.840 -0.153 0.000 0.749 203 L CB -0.830 41.197 42.059 -0.052 0.000 0.890 203 L HN 0.369 nan 8.230 nan 0.000 0.431 204 E N 0.209 120.475 120.200 0.109 0.000 2.267 204 E HA -0.237 4.107 4.350 -0.010 0.000 0.197 204 E C 1.673 178.301 176.600 0.046 0.000 0.998 204 E CA 1.538 58.033 56.400 0.159 0.000 0.830 204 E CB 0.125 29.963 29.700 0.231 0.000 0.751 204 E HN 0.490 nan 8.360 nan 0.000 0.491 205 N N -1.121 117.576 118.700 -0.005 0.000 2.420 205 N HA 0.044 4.778 4.740 -0.010 0.000 0.185 205 N C 1.601 177.092 175.510 -0.032 0.000 1.033 205 N CA 0.993 54.036 53.050 -0.013 0.000 0.879 205 N CB 0.150 38.619 38.487 -0.030 0.000 1.071 205 N HN -0.082 nan 8.380 nan 0.000 0.437 206 S N 0.280 115.923 115.700 -0.094 0.000 2.348 206 S HA 0.129 4.593 4.470 -0.010 0.000 0.219 206 S C 1.814 176.377 174.600 -0.062 0.000 1.033 206 S CA 0.687 58.819 58.200 -0.112 0.000 0.974 206 S CB -0.162 62.933 63.200 -0.175 0.000 0.868 206 S HN 0.169 nan 8.310 nan 0.000 0.459 207 L N 0.565 121.740 121.223 -0.080 0.000 2.270 207 L HA 0.184 4.518 4.340 -0.010 0.000 0.210 207 L C 1.259 178.102 176.870 -0.044 0.000 1.104 207 L CA 0.433 55.240 54.840 -0.056 0.000 0.804 207 L CB -0.565 41.446 42.059 -0.080 0.000 0.937 207 L HN 0.530 nan 8.230 nan 0.000 0.450 208 G N 1.151 109.931 108.800 -0.034 0.000 2.417 208 G HA2 -0.210 3.744 3.960 -0.010 0.000 0.291 208 G HA3 -0.210 3.744 3.960 -0.010 0.000 0.291 208 G C -0.241 174.623 174.900 -0.061 0.000 1.094 208 G CA -0.177 44.910 45.100 -0.022 0.000 1.146 208 G HN 0.055 nan 8.290 nan 0.000 0.519 209 V N 1.546 121.408 119.914 -0.087 0.000 2.339 209 V HA 0.201 4.315 4.120 -0.010 0.000 0.261 209 V C 0.768 176.717 176.094 -0.242 0.000 1.058 209 V CA -0.350 61.784 62.300 -0.278 0.000 0.897 209 V CB 1.437 32.923 31.823 -0.560 0.000 1.052 209 V HN 0.542 nan 8.190 nan 0.000 0.480 210 D N 4.457 124.754 120.400 -0.173 0.000 2.541 210 D HA 0.051 4.685 4.640 -0.010 0.000 0.231 210 D C 0.991 177.242 176.300 -0.083 0.000 1.163 210 D CA 0.003 53.967 54.000 -0.060 0.000 1.077 210 D CB -0.057 40.717 40.800 -0.044 0.000 1.110 210 D HN 0.461 nan 8.370 nan 0.000 0.499 211 F N 1.429 121.366 119.950 -0.022 0.000 2.307 211 F HA -0.170 4.351 4.527 -0.010 0.000 0.301 211 F C 2.160 177.958 175.800 -0.004 0.000 1.076 211 F CA 0.629 58.619 58.000 -0.018 0.000 1.383 211 F CB -0.292 38.697 39.000 -0.019 0.000 1.055 211 F HN 0.288 nan 8.300 nan 0.000 0.526 212 N N 0.214 119.008 118.700 0.156 0.000 2.080 212 N HA -0.114 4.620 4.740 -0.010 0.000 0.189 212 N C 2.020 177.565 175.510 0.057 0.000 1.036 212 N CA 1.358 54.466 53.050 0.097 0.000 0.846 212 N CB -0.459 38.071 38.487 0.072 0.000 1.015 212 N HN 0.152 nan 8.380 nan 0.000 0.423 213 A N 0.117 122.952 122.820 0.027 0.000 1.883 213 A HA -0.134 4.180 4.320 -0.010 0.000 0.217 213 A C 2.381 179.967 177.584 0.005 0.000 1.186 213 A CA 1.759 53.800 52.037 0.007 0.000 0.624 213 A CB -1.086 17.904 19.000 -0.016 0.000 0.822 213 A HN 0.157 nan 8.150 nan 0.000 0.444 214 V N -0.145 119.759 119.914 -0.016 0.000 2.332 214 V HA -0.299 3.815 4.120 -0.010 0.000 0.248 214 V C 3.028 179.148 176.094 0.044 0.000 1.055 214 V CA 2.092 64.382 62.300 -0.017 0.000 1.038 214 V CB -1.339 30.436 31.823 -0.079 0.000 0.651 214 V HN 0.659 nan 8.190 nan 0.000 0.450 215 A N 0.635 123.498 122.820 0.072 0.000 1.845 215 A HA -0.204 4.110 4.320 -0.010 0.000 0.215 215 A C 1.880 179.505 177.584 0.069 0.000 1.195 215 A CA 1.916 54.007 52.037 0.090 0.000 0.616 215 A CB -0.709 18.349 19.000 0.097 0.000 0.832 215 A HN 0.589 nan 8.150 nan 0.000 0.443 216 N N 0.587 119.319 118.700 0.053 0.000 2.626 216 N HA -0.102 4.632 4.740 -0.010 0.000 0.193 216 N C 0.267 175.798 175.510 0.034 0.000 1.213 216 N CA 0.782 53.857 53.050 0.042 0.000 0.914 216 N CB -0.555 37.953 38.487 0.034 0.000 0.994 216 N HN 0.515 nan 8.380 nan 0.000 0.447 217 N N 1.011 119.733 118.700 0.038 0.000 2.740 217 N HA -0.190 4.544 4.740 -0.010 0.000 0.248 217 N C -0.163 175.355 175.510 0.014 0.000 1.062 217 N CA 0.769 53.837 53.050 0.030 0.000 0.704 217 N CB -0.847 37.659 38.487 0.032 0.000 0.968 217 N HN 0.587 nan 8.380 nan 0.000 0.547 218 E N -1.085 119.121 120.200 0.009 0.000 2.473 218 E HA 0.177 4.520 4.350 -0.010 0.000 0.204 218 E C 0.182 176.779 176.600 -0.005 0.000 0.994 218 E CA 0.101 56.502 56.400 0.002 0.000 0.945 218 E CB 0.725 30.427 29.700 0.004 0.000 0.990 218 E HN 0.244 nan 8.360 nan 0.000 0.493 219 K N 0.986 121.381 120.400 -0.009 0.000 2.502 219 K HA 0.314 4.628 4.320 -0.010 0.000 0.257 219 K C -1.179 175.412 176.600 -0.016 0.000 0.938 219 K CA -0.801 55.478 56.287 -0.015 0.000 0.819 219 K CB 1.837 34.318 32.500 -0.031 0.000 1.333 219 K HN -0.221 nan 8.250 nan 0.000 0.434 220 K N 2.308 122.713 120.400 0.008 0.000 2.274 220 K HA 0.465 4.779 4.320 -0.010 0.000 0.262 220 K C -0.932 175.713 176.600 0.076 0.000 0.961 220 K CA -0.698 55.605 56.287 0.026 0.000 0.833 220 K CB 1.844 34.364 32.500 0.034 0.000 1.102 220 K HN 0.301 nan 8.250 nan 0.000 0.436 221 V N 3.272 123.180 119.914 -0.010 0.000 2.638 221 V HA 0.488 4.601 4.120 -0.010 0.000 0.306 221 V C -0.448 175.597 176.094 -0.082 0.000 1.052 221 V CA -0.879 61.393 62.300 -0.047 0.000 0.885 221 V CB 2.153 33.878 31.823 -0.163 0.000 0.999 221 V HN 0.744 nan 8.190 nan 0.000 0.424 222 M N 5.375 124.925 119.600 -0.083 0.000 2.253 222 M HA 0.664 5.138 4.480 -0.010 0.000 0.314 222 M C -1.726 174.502 176.300 -0.121 0.000 1.019 222 M CA -0.481 54.761 55.300 -0.097 0.000 0.932 222 M CB 1.602 34.180 32.600 -0.037 0.000 1.606 222 M HN 0.605 nan 8.290 nan 0.000 0.430 223 I N 5.627 126.139 120.570 -0.096 0.000 2.404 223 I HA 0.419 4.583 4.170 -0.010 0.000 0.293 223 I C -0.987 175.093 176.117 -0.061 0.000 0.992 223 I CA -0.814 60.455 61.300 -0.051 0.000 1.149 223 I CB 1.790 39.772 38.000 -0.029 0.000 1.315 223 I HN 0.614 nan 8.210 nan 0.000 0.446 224 L N 5.550 126.757 121.223 -0.026 0.000 2.317 224 L HA 0.743 5.077 4.340 -0.010 0.000 0.281 224 L C -0.026 176.753 176.870 -0.152 0.000 1.024 224 L CA -0.700 54.054 54.840 -0.144 0.000 0.810 224 L CB 1.752 43.838 42.059 0.045 0.000 1.240 224 L HN 0.652 nan 8.230 nan 0.000 0.427 225 A N 3.134 125.707 122.820 -0.413 0.000 2.323 225 A HA 0.577 4.891 4.320 -0.010 0.000 0.305 225 A C -1.355 175.932 177.584 -0.496 0.000 1.275 225 A CA -0.289 51.474 52.037 -0.457 0.000 0.804 225 A CB 0.129 18.923 19.000 -0.343 0.000 1.152 225 A HN 0.589 nan 8.150 nan 0.000 0.487 226 Y N 1.992 122.066 120.300 -0.376 0.000 2.700 226 Y HA 0.272 4.816 4.550 -0.010 0.000 0.333 226 Y C 0.750 176.512 175.900 -0.229 0.000 1.036 226 Y CA -0.044 57.934 58.100 -0.202 0.000 1.287 226 Y CB 0.990 39.387 38.460 -0.104 0.000 1.132 226 Y HN 0.638 nan 8.280 nan 0.000 0.510 227 K N 3.440 123.773 120.400 -0.113 0.000 2.349 227 K HA 0.161 4.475 4.320 -0.010 0.000 0.289 227 K C -0.452 176.111 176.600 -0.061 0.000 1.064 227 K CA -0.143 56.068 56.287 -0.126 0.000 0.947 227 K CB 0.413 32.827 32.500 -0.143 0.000 1.007 227 K HN 0.603 nan 8.250 nan 0.000 0.478 228 Q N 5.095 124.851 119.800 -0.074 0.000 2.400 228 Q HA 0.281 4.615 4.340 -0.010 0.000 0.255 228 Q C -0.568 175.329 176.000 -0.171 0.000 1.008 228 Q CA -0.426 55.364 55.803 -0.022 0.000 0.841 228 Q CB 1.232 30.024 28.738 0.089 0.000 1.220 228 Q HN 0.562 nan 8.270 nan 0.000 0.474 229 I N 2.255 122.750 120.570 -0.125 0.000 2.385 229 I HA 0.157 4.321 4.170 -0.010 0.000 0.294 229 I C 0.270 176.323 176.117 -0.106 0.000 0.988 229 I CA -0.333 60.819 61.300 -0.245 0.000 1.265 229 I CB 0.615 38.525 38.000 -0.151 0.000 1.388 229 I HN 0.536 nan 8.210 nan 0.000 0.480 230 F N 4.551 124.109 119.950 -0.652 0.000 2.453 230 F HA 0.186 4.707 4.527 -0.010 0.000 0.284 230 F C 0.358 175.859 175.800 -0.499 0.000 1.065 230 F CA -0.503 56.753 58.000 -1.240 0.000 1.411 230 F CB -0.392 37.407 39.000 -2.001 0.000 1.131 230 F HN 0.478 nan 8.300 nan 0.000 0.582 231 Y N -2.806 117.433 120.300 -0.101 0.000 2.774 231 Y HA 0.509 5.053 4.550 -0.010 0.000 0.346 231 Y C -0.619 175.324 175.900 0.072 0.000 1.222 231 Y CA -1.691 56.407 58.100 -0.005 0.000 1.088 231 Y CB 1.082 39.539 38.460 -0.006 0.000 1.354 231 Y HN -0.113 nan 8.280 nan 0.000 0.455 232 T N -0.118 114.660 114.554 0.372 0.000 2.901 232 T HA 0.816 5.160 4.350 -0.010 0.000 0.293 232 T C -2.020 172.904 174.700 0.375 0.000 1.084 232 T CA -0.661 61.625 62.100 0.310 0.000 1.008 232 T CB 1.744 70.682 68.868 0.117 0.000 1.170 232 T HN 0.912 nan 8.240 nan 0.000 0.509 233 V N 3.099 123.229 119.914 0.360 0.000 2.577 233 V HA 0.716 4.830 4.120 -0.010 0.000 0.303 233 V C -0.075 176.127 176.094 0.180 0.000 1.042 233 V CA -0.772 61.695 62.300 0.279 0.000 0.872 233 V CB 1.796 33.834 31.823 0.360 0.000 0.998 233 V HN 1.190 nan 8.190 nan 0.000 0.423 234 S N 3.517 119.292 115.700 0.125 0.000 2.503 234 S HA 0.896 5.360 4.470 -0.010 0.000 0.301 234 S C -0.349 174.297 174.600 0.077 0.000 1.087 234 S CA -0.411 57.842 58.200 0.088 0.000 1.042 234 S CB 2.036 65.278 63.200 0.070 0.000 1.043 234 S HN 1.310 nan 8.310 nan 0.000 0.489 235 A N 2.479 125.336 122.820 0.062 0.000 2.249 235 A HA 0.516 4.830 4.320 -0.010 0.000 0.314 235 A C -0.151 177.457 177.584 0.040 0.000 1.290 235 A CA -0.691 51.379 52.037 0.054 0.000 0.893 235 A CB -0.000 19.031 19.000 0.052 0.000 1.165 235 A HN 0.863 nan 8.150 nan 0.000 0.530 236 D N 1.626 122.049 120.400 0.039 0.000 2.571 236 D HA 0.048 4.682 4.640 -0.010 0.000 0.231 236 D C 0.127 176.445 176.300 0.030 0.000 1.133 236 D CA 0.964 54.984 54.000 0.035 0.000 0.862 236 D CB 0.517 41.337 40.800 0.033 0.000 1.179 236 D HN 0.456 nan 8.370 nan 0.000 0.474 237 L N 5.088 126.330 121.223 0.033 0.000 2.319 237 L HA 0.247 4.581 4.340 -0.010 0.000 0.280 237 L C -1.600 175.292 176.870 0.036 0.000 1.099 237 L CA -1.561 53.299 54.840 0.034 0.000 0.828 237 L CB 0.525 42.609 42.059 0.041 0.000 1.150 237 L HN 0.211 nan 8.230 nan 0.000 0.442 238 P HA 0.124 nan 4.420 nan 0.000 0.279 238 P C -0.012 177.321 177.300 0.054 0.000 1.239 238 P CA -0.680 62.445 63.100 0.042 0.000 0.789 238 P CB 1.508 33.231 31.700 0.038 0.000 0.933 239 K N 2.821 123.252 120.400 0.052 0.000 2.103 239 K HA -0.082 4.232 4.320 -0.010 0.000 0.207 239 K C 0.379 177.018 176.600 0.065 0.000 1.048 239 K CA 1.532 57.850 56.287 0.053 0.000 0.930 239 K CB 0.020 32.547 32.500 0.045 0.000 0.716 239 K HN 0.419 nan 8.250 nan 0.000 0.444 240 N N -1.546 117.201 118.700 0.078 0.000 2.357 240 N HA 0.204 4.938 4.740 -0.010 0.000 0.284 240 N C -2.505 173.090 175.510 0.142 0.000 1.236 240 N CA -1.834 51.277 53.050 0.101 0.000 0.774 240 N CB 1.918 40.458 38.487 0.089 0.000 1.534 240 N HN -0.270 nan 8.380 nan 0.000 0.478 241 P HA -0.189 nan 4.420 nan 0.000 0.216 241 P C 1.278 178.846 177.300 0.447 0.000 1.154 241 P CA 1.869 65.177 63.100 0.346 0.000 0.865 241 P CB 0.180 32.129 31.700 0.415 0.000 0.789 242 S N -0.047 115.855 115.700 0.337 0.000 2.380 242 S HA -0.245 4.219 4.470 -0.010 0.000 0.229 242 S C 1.515 176.262 174.600 0.245 0.000 1.043 242 S CA 1.818 60.209 58.200 0.320 0.000 1.038 242 S CB -1.711 61.590 63.200 0.170 0.000 0.872 242 S HN 0.173 nan 8.310 nan 0.000 0.456 243 D N 1.684 122.172 120.400 0.147 0.000 2.357 243 D HA -0.033 4.601 4.640 -0.010 0.000 0.216 243 D C 1.682 178.005 176.300 0.037 0.000 0.973 243 D CA 0.783 54.833 54.000 0.082 0.000 0.912 243 D CB -0.318 40.518 40.800 0.060 0.000 0.900 243 D HN 0.451 nan 8.370 nan 0.000 0.501 244 L N -1.038 120.180 121.223 -0.008 0.000 2.185 244 L HA 0.087 4.421 4.340 -0.010 0.000 0.198 244 L C 0.756 177.508 176.870 -0.197 0.000 1.079 244 L CA 0.130 54.848 54.840 -0.203 0.000 0.780 244 L CB -0.296 41.462 42.059 -0.502 0.000 0.955 244 L HN -0.139 nan 8.230 nan 0.000 0.462 245 F N 0.387 120.370 119.950 0.055 0.000 2.435 245 F HA 0.144 4.664 4.527 -0.010 0.000 0.316 245 F C 0.655 176.481 175.800 0.043 0.000 1.220 245 F CA -0.698 57.331 58.000 0.049 0.000 1.241 245 F CB 0.014 39.046 39.000 0.053 0.000 1.234 245 F HN -0.068 nan 8.300 nan 0.000 0.569 246 D N -0.400 120.150 120.400 0.251 0.000 2.451 246 D HA 0.111 4.745 4.640 -0.010 0.000 0.259 246 D C 0.663 177.043 176.300 0.134 0.000 1.201 246 D CA -0.226 53.861 54.000 0.145 0.000 1.028 246 D CB 0.716 41.578 40.800 0.103 0.000 1.095 246 D HN 0.404 nan 8.370 nan 0.000 0.539 247 D N -0.796 119.656 120.400 0.087 0.000 2.162 247 D HA -0.116 4.518 4.640 -0.010 0.000 0.203 247 D C 1.890 178.220 176.300 0.051 0.000 0.967 247 D CA 0.977 55.016 54.000 0.066 0.000 0.840 247 D CB -0.237 40.593 40.800 0.050 0.000 0.972 247 D HN 0.415 nan 8.370 nan 0.000 0.482 248 S N 0.259 115.988 115.700 0.049 0.000 2.442 248 S HA -0.063 4.401 4.470 -0.010 0.000 0.236 248 S C 1.170 175.790 174.600 0.032 0.000 1.007 248 S CA 0.147 58.369 58.200 0.037 0.000 0.965 248 S CB -0.392 62.829 63.200 0.036 0.000 0.773 248 S HN -0.054 nan 8.310 nan 0.000 0.504 249 V N 3.221 123.161 119.914 0.044 0.000 2.530 249 V HA 0.487 4.601 4.120 -0.010 0.000 0.282 249 V C 0.753 176.828 176.094 -0.032 0.000 1.048 249 V CA -0.106 62.205 62.300 0.018 0.000 0.997 249 V CB 0.768 32.631 31.823 0.067 0.000 0.987 249 V HN 0.637 nan 8.190 nan 0.000 0.477 250 T N 1.105 115.630 114.554 -0.048 0.000 2.927 250 T HA 0.457 4.800 4.350 -0.010 0.000 0.286 250 T C 0.606 175.270 174.700 -0.060 0.000 1.040 250 T CA -0.493 61.588 62.100 -0.033 0.000 1.010 250 T CB 1.231 70.105 68.868 0.009 0.000 1.177 250 T HN 0.323 nan 8.240 nan 0.000 0.546 251 F N 1.552 121.418 119.950 -0.141 0.000 2.269 251 F HA -0.011 4.510 4.527 -0.010 0.000 0.301 251 F C 1.850 177.597 175.800 -0.090 0.000 1.082 251 F CA 1.368 59.284 58.000 -0.139 0.000 1.360 251 F CB -0.410 38.534 39.000 -0.093 0.000 1.041 251 F HN 0.546 nan 8.300 nan 0.000 0.512 252 N N 0.053 118.704 118.700 -0.081 0.000 2.457 252 N HA -0.121 4.612 4.740 -0.010 0.000 0.180 252 N C 1.069 176.486 175.510 -0.156 0.000 1.050 252 N CA 0.961 53.932 53.050 -0.132 0.000 0.906 252 N CB -0.321 38.162 38.487 -0.007 0.000 0.968 252 N HN 0.405 nan 8.380 nan 0.000 0.445 253 D N 0.990 121.304 120.400 -0.143 0.000 2.162 253 D HA 0.046 4.680 4.640 -0.010 0.000 0.203 253 D C 2.170 178.386 176.300 -0.139 0.000 0.967 253 D CA 0.425 54.362 54.000 -0.105 0.000 0.840 253 D CB 0.274 41.033 40.800 -0.067 0.000 0.972 253 D HN 0.238 nan 8.370 nan 0.000 0.482 254 L N 0.522 121.606 121.223 -0.232 0.000 2.068 254 L HA 0.015 4.349 4.340 -0.010 0.000 0.204 254 L C 2.384 179.070 176.870 -0.308 0.000 1.076 254 L CA 0.681 55.380 54.840 -0.236 0.000 0.753 254 L CB -0.423 41.457 42.059 -0.298 0.000 0.910 254 L HN -0.159 nan 8.230 nan 0.000 0.439 255 K N -0.024 120.050 120.400 -0.543 0.000 2.519 255 K HA -0.180 4.134 4.320 -0.010 0.000 0.196 255 K C 2.064 178.522 176.600 -0.237 0.000 1.041 255 K CA 0.786 56.778 56.287 -0.491 0.000 0.954 255 K CB 0.195 32.272 32.500 -0.704 0.000 0.774 255 K HN 0.268 nan 8.250 nan 0.000 0.480 256 Q N 0.515 120.203 119.800 -0.186 0.000 2.178 256 Q HA -0.016 4.318 4.340 -0.010 0.000 0.195 256 Q C 1.572 177.526 176.000 -0.077 0.000 0.960 256 Q CA 0.906 56.646 55.803 -0.105 0.000 0.843 256 Q CB 0.250 28.939 28.738 -0.082 0.000 0.927 256 Q HN 0.127 nan 8.270 nan 0.000 0.487 257 K N -0.553 119.804 120.400 -0.072 0.000 2.211 257 K HA -0.101 4.213 4.320 -0.010 0.000 0.204 257 K C 1.284 177.857 176.600 -0.044 0.000 1.047 257 K CA 1.368 57.629 56.287 -0.044 0.000 0.935 257 K CB 0.039 32.524 32.500 -0.025 0.000 0.728 257 K HN 0.420 nan 8.250 nan 0.000 0.452 258 G N -0.299 108.463 108.800 -0.063 0.000 3.288 258 G HA2 -0.118 3.835 3.960 -0.010 0.000 0.219 258 G HA3 -0.118 3.835 3.960 -0.010 0.000 0.219 258 G C -0.275 174.587 174.900 -0.064 0.000 0.944 258 G CA -0.428 44.640 45.100 -0.054 0.000 0.854 258 G HN 0.023 nan 8.290 nan 0.000 0.632 259 V N 3.371 123.227 119.914 -0.097 0.000 2.377 259 V HA 0.507 4.621 4.120 -0.010 0.000 0.254 259 V C 0.830 176.863 176.094 -0.102 0.000 1.060 259 V CA 1.015 63.254 62.300 -0.102 0.000 1.068 259 V CB -0.063 31.671 31.823 -0.148 0.000 1.113 259 V HN 0.798 nan 8.190 nan 0.000 0.484 260 S N 3.406 119.081 115.700 -0.041 0.000 2.851 260 S HA 0.428 4.892 4.470 -0.010 0.000 0.313 260 S C 0.720 175.337 174.600 0.028 0.000 1.163 260 S CA -0.887 57.318 58.200 0.009 0.000 0.850 260 S CB 1.319 64.519 63.200 0.001 0.000 1.245 260 S HN 0.385 nan 8.310 nan 0.000 0.558 261 N N 0.633 119.374 118.700 0.069 0.000 2.381 261 N HA -0.033 4.701 4.740 -0.010 0.000 0.182 261 N C 0.768 176.303 175.510 0.041 0.000 1.025 261 N CA 1.091 54.199 53.050 0.096 0.000 0.888 261 N CB -0.228 38.328 38.487 0.115 0.000 0.965 261 N HN 0.568 nan 8.380 nan 0.000 0.438 262 E N 0.145 120.354 120.200 0.016 0.000 2.340 262 E HA 0.186 4.530 4.350 -0.010 0.000 0.194 262 E C 0.305 176.893 176.600 -0.019 0.000 0.996 262 E CA 0.181 56.586 56.400 0.008 0.000 0.869 262 E CB 0.352 30.059 29.700 0.012 0.000 0.835 262 E HN 0.220 nan 8.360 nan 0.000 0.493 263 A N 1.170 123.964 122.820 -0.044 0.000 3.253 263 A HA 0.386 4.700 4.320 -0.010 0.000 0.290 263 A C -2.608 174.919 177.584 -0.095 0.000 0.950 263 A CA -1.407 50.598 52.037 -0.054 0.000 0.986 263 A CB 0.004 18.983 19.000 -0.035 0.000 1.104 263 A HN -0.102 nan 8.150 nan 0.000 0.481 264 P HA 0.087 nan 4.420 nan 0.000 0.261 264 P C -2.464 174.787 177.300 -0.080 0.000 1.173 264 P CA -0.204 62.693 63.100 -0.338 0.000 0.760 264 P CB 0.286 31.296 31.700 -1.150 0.000 0.783 265 P HA 0.314 nan 4.420 nan 0.000 0.276 265 P C -0.970 176.394 177.300 0.107 0.000 1.252 265 P CA 0.050 63.193 63.100 0.073 0.000 0.802 265 P CB 0.649 32.433 31.700 0.140 0.000 1.035 266 L N -1.957 119.287 121.223 0.035 0.000 2.892 266 L HA 0.664 4.998 4.340 -0.010 0.000 0.269 266 L C -0.622 176.217 176.870 -0.052 0.000 1.058 266 L CA -0.965 53.865 54.840 -0.017 0.000 0.923 266 L CB 1.060 43.000 42.059 -0.198 0.000 1.518 266 L HN 0.333 nan 8.230 nan 0.000 0.402 267 M N 0.845 120.403 119.600 -0.070 0.000 2.457 267 M HA 0.666 5.140 4.480 -0.010 0.000 0.300 267 M C -1.468 174.765 176.300 -0.112 0.000 1.141 267 M CA -0.884 54.354 55.300 -0.104 0.000 0.901 267 M CB 2.359 34.906 32.600 -0.088 0.000 1.687 267 M HN 0.466 nan 8.290 nan 0.000 0.449 268 V N 4.278 124.085 119.914 -0.178 0.000 2.450 268 V HA 0.053 4.167 4.120 -0.010 0.000 0.281 268 V C 1.148 177.194 176.094 -0.081 0.000 1.019 268 V CA 0.689 62.889 62.300 -0.166 0.000 1.062 268 V CB 0.306 31.918 31.823 -0.352 0.000 0.979 268 V HN 1.036 nan 8.190 nan 0.000 0.477 269 S N 3.077 118.765 115.700 -0.019 0.000 2.483 269 S HA 0.186 4.650 4.470 -0.010 0.000 0.221 269 S C 0.641 175.258 174.600 0.028 0.000 1.030 269 S CA -0.204 58.000 58.200 0.007 0.000 0.925 269 S CB 0.231 63.439 63.200 0.013 0.000 0.795 269 S HN 0.697 nan 8.310 nan 0.000 0.511 270 N N 0.346 119.068 118.700 0.038 0.000 2.264 270 N HA 0.549 5.283 4.740 -0.010 0.000 0.288 270 N C -2.073 173.461 175.510 0.040 0.000 1.094 270 N CA -0.335 52.743 53.050 0.046 0.000 0.817 270 N CB 2.681 41.187 38.487 0.032 0.000 1.604 270 N HN 0.031 nan 8.380 nan 0.000 0.473 271 V N 0.961 120.883 119.914 0.013 0.000 2.532 271 V HA 0.512 4.626 4.120 -0.010 0.000 0.294 271 V C -0.265 175.655 176.094 -0.291 0.000 1.036 271 V CA -0.936 61.280 62.300 -0.139 0.000 0.876 271 V CB 1.393 33.103 31.823 -0.187 0.000 1.012 271 V HN 0.815 nan 8.190 nan 0.000 0.432 272 A N 4.630 127.248 122.820 -0.337 0.000 2.327 272 A HA 0.829 5.143 4.320 -0.010 0.000 0.283 272 A C -1.180 176.013 177.584 -0.651 0.000 1.127 272 A CA -0.100 51.729 52.037 -0.346 0.000 0.810 272 A CB 0.365 19.218 19.000 -0.245 0.000 1.066 272 A HN 0.735 nan 8.150 nan 0.000 0.492 273 Y N 0.737 120.745 120.300 -0.487 0.000 2.409 273 Y HA 0.637 5.181 4.550 -0.010 0.000 0.343 273 Y C 0.972 176.204 175.900 -1.114 0.000 0.973 273 Y CA 0.651 58.340 58.100 -0.685 0.000 1.064 273 Y CB 2.508 40.455 38.460 -0.855 0.000 1.207 273 Y HN 1.189 nan 8.280 nan 0.000 0.452 274 G N 2.214 110.392 108.800 -1.035 0.000 2.374 274 G HA2 0.341 4.295 3.960 -0.010 0.000 0.067 274 G HA3 0.341 4.295 3.960 -0.010 0.000 0.067 274 G C -1.400 172.979 174.900 -0.868 0.000 1.023 274 G CA -0.713 43.156 45.100 -2.051 0.000 1.131 274 G HN 0.690 nan 8.290 nan 0.000 0.436 275 R N -1.371 118.794 120.500 -0.558 0.000 2.733 275 R HA 0.731 5.065 4.340 -0.010 0.000 0.272 275 R C -1.738 174.479 176.300 -0.138 0.000 1.029 275 R CA -0.779 55.209 56.100 -0.186 0.000 0.888 275 R CB 1.331 31.620 30.300 -0.017 0.000 1.251 275 R HN 0.519 nan 8.270 nan 0.000 0.464 276 T N 1.531 116.036 114.554 -0.082 0.000 2.881 276 T HA 0.478 4.822 4.350 -0.010 0.000 0.291 276 T C -0.180 174.420 174.700 -0.166 0.000 0.990 276 T CA -0.658 61.346 62.100 -0.161 0.000 0.976 276 T CB 0.777 69.529 68.868 -0.193 0.000 0.970 276 T HN 0.351 nan 8.240 nan 0.000 0.438 277 I N 3.305 123.765 120.570 -0.182 0.000 2.365 277 I HA 0.374 4.538 4.170 -0.010 0.000 0.291 277 I C -0.844 175.143 176.117 -0.216 0.000 1.004 277 I CA -0.806 60.428 61.300 -0.111 0.000 1.311 277 I CB 0.801 38.737 38.000 -0.107 0.000 1.401 277 I HN 0.594 nan 8.210 nan 0.000 0.491 278 Y N 4.904 125.217 120.300 0.022 0.000 2.328 278 Y HA 0.484 5.028 4.550 -0.010 0.000 0.336 278 Y C -0.168 175.738 175.900 0.011 0.000 0.960 278 Y CA -0.773 57.339 58.100 0.019 0.000 1.134 278 Y CB 1.919 40.369 38.460 -0.018 0.000 1.166 278 Y HN 0.188 nan 8.280 nan 0.000 0.464 279 V N 4.397 124.412 119.914 0.168 0.000 2.459 279 V HA 0.437 4.551 4.120 -0.010 0.000 0.295 279 V C -0.489 175.659 176.094 0.090 0.000 1.029 279 V CA -1.267 61.097 62.300 0.105 0.000 0.874 279 V CB 1.786 33.671 31.823 0.104 0.000 0.985 279 V HN 0.612 nan 8.190 nan 0.000 0.438 280 K N 4.122 124.563 120.400 0.068 0.000 2.292 280 K HA 0.712 5.026 4.320 -0.010 0.000 0.257 280 K C -1.878 174.740 176.600 0.031 0.000 0.940 280 K CA -0.728 55.566 56.287 0.012 0.000 0.811 280 K CB 1.543 34.031 32.500 -0.020 0.000 1.120 280 K HN 0.522 nan 8.250 nan 0.000 0.428 281 L N 4.590 125.740 121.223 -0.123 0.000 2.316 281 L HA 0.355 4.689 4.340 -0.010 0.000 0.280 281 L C -0.781 175.886 176.870 -0.339 0.000 1.006 281 L CA -0.264 54.389 54.840 -0.311 0.000 0.836 281 L CB 1.564 43.019 42.059 -1.006 0.000 1.221 281 L HN 0.657 nan 8.230 nan 0.000 0.418 282 E N 1.051 121.174 120.200 -0.128 0.000 2.248 282 E HA 0.801 5.145 4.350 -0.010 0.000 0.267 282 E C -0.883 175.793 176.600 0.126 0.000 0.877 282 E CA -0.860 55.557 56.400 0.028 0.000 0.759 282 E CB 2.568 32.239 29.700 -0.049 0.000 1.182 282 E HN 0.275 nan 8.360 nan 0.000 0.418 283 T N 0.227 114.904 114.554 0.204 0.000 2.883 283 T HA 0.349 4.693 4.350 -0.010 0.000 0.301 283 T C 0.318 175.044 174.700 0.044 0.000 1.158 283 T CA -0.021 62.155 62.100 0.127 0.000 1.007 283 T CB 1.744 70.707 68.868 0.158 0.000 1.186 283 T HN 0.620 nan 8.240 nan 0.000 0.499 284 T N -0.384 114.177 114.554 0.011 0.000 3.014 284 T HA 0.248 4.592 4.350 -0.010 0.000 0.250 284 T C 1.217 175.906 174.700 -0.018 0.000 1.060 284 T CA 0.214 62.310 62.100 -0.006 0.000 1.040 284 T CB -0.063 68.800 68.868 -0.009 0.000 0.971 284 T HN 0.565 nan 8.240 nan 0.000 0.497 285 S N 1.331 117.015 115.700 -0.027 0.000 2.563 285 S HA 0.095 4.559 4.470 -0.010 0.000 0.294 285 S C 1.075 175.639 174.600 -0.059 0.000 1.279 285 S CA -0.326 57.845 58.200 -0.048 0.000 1.069 285 S CB 0.304 63.465 63.200 -0.065 0.000 0.828 285 S HN 0.324 nan 8.310 nan 0.000 0.497 286 S N 3.309 118.973 115.700 -0.059 0.000 2.575 286 S HA 0.152 4.616 4.470 -0.010 0.000 0.215 286 S C 0.752 175.311 174.600 -0.068 0.000 0.966 286 S CA -0.111 58.053 58.200 -0.059 0.000 0.911 286 S CB -0.157 63.006 63.200 -0.062 0.000 0.780 286 S HN 0.807 nan 8.310 nan 0.000 0.514 287 S N 1.873 117.527 115.700 -0.077 0.000 2.569 287 S HA 0.002 4.465 4.470 -0.010 0.000 0.274 287 S C 1.250 175.812 174.600 -0.064 0.000 1.353 287 S CA -0.002 58.155 58.200 -0.072 0.000 1.023 287 S CB 0.475 63.633 63.200 -0.070 0.000 0.876 287 S HN 0.605 nan 8.310 nan 0.000 0.540 288 K N 0.944 121.319 120.400 -0.042 0.000 2.393 288 K HA 0.184 4.498 4.320 -0.010 0.000 0.193 288 K C -0.156 176.436 176.600 -0.014 0.000 1.026 288 K CA 0.443 56.715 56.287 -0.025 0.000 1.064 288 K CB 0.049 32.542 32.500 -0.011 0.000 0.833 288 K HN 0.379 nan 8.250 nan 0.000 0.521 289 D N 1.073 121.475 120.400 0.003 0.000 2.342 289 D HA 0.038 4.672 4.640 -0.010 0.000 0.221 289 D C 1.377 177.617 176.300 -0.100 0.000 1.101 289 D CA -0.051 54.001 54.000 0.086 0.000 0.837 289 D CB 0.618 41.612 40.800 0.323 0.000 0.938 289 D HN -0.042 nan 8.370 nan 0.000 0.508 290 V N 0.483 120.265 119.914 -0.221 0.000 2.233 290 V HA -0.319 3.795 4.120 -0.010 0.000 0.247 290 V C 2.559 178.282 176.094 -0.620 0.000 1.050 290 V CA 1.805 63.799 62.300 -0.511 0.000 1.010 290 V CB -0.487 31.046 31.823 -0.483 0.000 0.637 290 V HN 0.239 nan 8.190 nan 0.000 0.444 291 Q N -0.340 119.276 119.800 -0.308 0.000 2.014 291 Q HA -0.286 4.048 4.340 -0.010 0.000 0.207 291 Q C 2.308 178.223 176.000 -0.141 0.000 0.993 291 Q CA 2.450 58.181 55.803 -0.121 0.000 0.850 291 Q CB -0.445 28.284 28.738 -0.014 0.000 0.916 291 Q HN 0.644 nan 8.270 nan 0.000 0.417 292 A N 0.397 123.115 122.820 -0.170 0.000 1.948 292 A HA -0.224 4.090 4.320 -0.010 0.000 0.220 292 A C 2.197 179.426 177.584 -0.591 0.000 1.177 292 A CA 1.962 53.882 52.037 -0.195 0.000 0.636 292 A CB -1.001 18.009 19.000 0.016 0.000 0.815 292 A HN 0.580 nan 8.150 nan 0.000 0.449 293 A N -1.014 121.178 122.820 -1.046 0.000 1.855 293 A HA 0.002 4.316 4.320 -0.010 0.000 0.215 293 A C 2.095 179.569 177.584 -0.184 0.000 1.191 293 A CA 1.307 52.596 52.037 -1.246 0.000 0.613 293 A CB -0.822 17.610 19.000 -0.946 0.000 0.829 293 A HN 0.544 nan 8.150 nan 0.000 0.442 294 F N 0.454 120.306 119.950 -0.163 0.000 2.065 294 F HA -0.267 4.254 4.527 -0.010 0.000 0.298 294 F C 2.571 178.246 175.800 -0.209 0.000 1.112 294 F CA 1.482 59.403 58.000 -0.130 0.000 1.212 294 F CB -0.172 38.788 39.000 -0.066 0.000 0.975 294 F HN 0.188 nan 8.300 nan 0.000 0.476 295 K N 0.545 120.980 120.400 0.059 0.000 2.020 295 K HA -0.233 4.081 4.320 -0.010 0.000 0.212 295 K C 2.215 178.782 176.600 -0.055 0.000 1.050 295 K CA 1.397 57.683 56.287 -0.001 0.000 0.929 295 K CB -0.724 31.782 32.500 0.010 0.000 0.714 295 K HN 0.241 nan 8.250 nan 0.000 0.443 296 A N 1.500 124.285 122.820 -0.058 0.000 1.986 296 A HA -0.191 4.123 4.320 -0.010 0.000 0.220 296 A C 2.113 179.654 177.584 -0.072 0.000 1.171 296 A CA 1.322 53.354 52.037 -0.007 0.000 0.640 296 A CB -0.466 18.581 19.000 0.078 0.000 0.811 296 A HN 0.187 nan 8.150 nan 0.000 0.451 297 L N -0.273 120.822 121.223 -0.214 0.000 2.023 297 L HA -0.044 4.290 4.340 -0.010 0.000 0.205 297 L C 2.333 178.865 176.870 -0.563 0.000 1.073 297 L CA 1.667 56.176 54.840 -0.552 0.000 0.745 297 L CB -0.543 40.934 42.059 -0.969 0.000 0.900 297 L HN 0.457 nan 8.230 nan 0.000 0.435 298 I N -0.690 119.607 120.570 -0.455 0.000 2.099 298 I HA -0.350 3.813 4.170 -0.010 0.000 0.239 298 I C 2.347 178.453 176.117 -0.018 0.000 1.066 298 I CA 1.508 62.741 61.300 -0.112 0.000 1.324 298 I CB -0.410 37.599 38.000 0.015 0.000 1.037 298 I HN 0.129 nan 8.210 nan 0.000 0.401 299 K N 0.905 121.273 120.400 -0.054 0.000 2.025 299 K HA -0.096 4.218 4.320 -0.010 0.000 0.207 299 K C 0.914 177.502 176.600 -0.018 0.000 1.049 299 K CA 1.445 57.711 56.287 -0.036 0.000 0.933 299 K CB -0.371 32.109 32.500 -0.033 0.000 0.714 299 K HN 0.509 nan 8.250 nan 0.000 0.438 300 N N -0.950 117.737 118.700 -0.022 0.000 2.800 300 N HA -0.181 4.553 4.740 -0.010 0.000 0.250 300 N C -1.084 174.438 175.510 0.020 0.000 1.078 300 N CA 0.807 53.856 53.050 -0.002 0.000 0.804 300 N CB -2.041 36.445 38.487 -0.003 0.000 1.135 300 N HN 0.093 nan 8.380 nan 0.000 0.565 301 T N 1.262 115.829 114.554 0.023 0.000 2.934 301 T HA 0.252 4.596 4.350 -0.010 0.000 0.283 301 T C -0.391 174.336 174.700 0.045 0.000 1.005 301 T CA -0.286 61.830 62.100 0.028 0.000 1.041 301 T CB 0.967 69.846 68.868 0.019 0.000 1.042 301 T HN 0.136 nan 8.240 nan 0.000 0.505 302 D N 1.689 122.116 120.400 0.044 0.000 2.658 302 D HA 0.064 4.697 4.640 -0.010 0.000 0.230 302 D C -0.085 176.253 176.300 0.063 0.000 1.118 302 D CA 0.579 54.610 54.000 0.052 0.000 0.848 302 D CB 0.122 40.943 40.800 0.034 0.000 1.160 302 D HN 0.354 nan 8.370 nan 0.000 0.497 303 I N 1.384 122.010 120.570 0.094 0.000 2.863 303 I HA 0.158 4.322 4.170 -0.010 0.000 0.311 303 I C 1.392 177.549 176.117 0.067 0.000 1.026 303 I CA -0.961 60.413 61.300 0.122 0.000 1.077 303 I CB 1.533 39.686 38.000 0.254 0.000 1.262 303 I HN 0.162 nan 8.210 nan 0.000 0.461 304 K N 2.603 123.043 120.400 0.068 0.000 2.015 304 K HA -0.169 4.145 4.320 -0.010 0.000 0.220 304 K C 0.322 176.844 176.600 -0.130 0.000 1.055 304 K CA 2.182 58.465 56.287 -0.006 0.000 0.951 304 K CB -0.075 32.444 32.500 0.032 0.000 0.725 304 K HN 0.646 nan 8.250 nan 0.000 0.449 305 N N 0.325 118.827 118.700 -0.330 0.000 2.806 305 N HA 0.087 4.821 4.740 -0.010 0.000 0.315 305 N C -0.254 174.708 175.510 -0.914 0.000 1.738 305 N CA -0.017 52.700 53.050 -0.555 0.000 0.993 305 N CB 1.358 39.529 38.487 -0.526 0.000 1.324 305 N HN 0.063 nan 8.380 nan 0.000 0.493 306 S N 0.987 116.397 115.700 -0.483 0.000 2.423 306 S HA -0.250 4.214 4.470 -0.010 0.000 0.238 306 S C 1.930 176.380 174.600 -0.249 0.000 1.028 306 S CA 1.499 59.531 58.200 -0.279 0.000 1.000 306 S CB 0.140 63.296 63.200 -0.073 0.000 0.797 306 S HN 0.514 nan 8.310 nan 0.000 0.487 307 Q N 2.122 121.769 119.800 -0.256 0.000 1.942 307 Q HA -0.217 4.117 4.340 -0.010 0.000 0.203 307 Q C 2.165 178.049 176.000 -0.193 0.000 0.987 307 Q CA 2.514 58.212 55.803 -0.175 0.000 0.844 307 Q CB -0.891 27.762 28.738 -0.143 0.000 0.911 307 Q HN 0.703 nan 8.270 nan 0.000 0.423 308 Q N -1.155 118.502 119.800 -0.238 0.000 2.152 308 Q HA -0.236 4.098 4.340 -0.010 0.000 0.206 308 Q C 1.731 177.648 176.000 -0.138 0.000 0.985 308 Q CA 1.846 57.545 55.803 -0.173 0.000 0.863 308 Q CB -0.777 27.868 28.738 -0.156 0.000 0.904 308 Q HN 0.463 nan 8.270 nan 0.000 0.422 309 Y N 1.309 121.414 120.300 -0.326 0.000 2.053 309 Y HA -0.224 4.320 4.550 -0.010 0.000 0.277 309 Y C 2.365 177.701 175.900 -0.940 0.000 1.159 309 Y CA 1.270 58.991 58.100 -0.631 0.000 1.125 309 Y CB -0.935 37.184 38.460 -0.567 0.000 0.969 309 Y HN 0.147 nan 8.280 nan 0.000 0.492 310 K N 0.748 120.882 120.400 -0.443 0.000 2.077 310 K HA -0.249 4.064 4.320 -0.010 0.000 0.213 310 K C 1.600 178.123 176.600 -0.129 0.000 1.051 310 K CA 2.083 58.231 56.287 -0.232 0.000 0.929 310 K CB -0.692 31.785 32.500 -0.038 0.000 0.715 310 K HN 0.362 nan 8.250 nan 0.000 0.451 311 D N 0.062 120.389 120.400 -0.122 0.000 2.149 311 D HA -0.108 4.526 4.640 -0.010 0.000 0.198 311 D C 1.900 178.171 176.300 -0.048 0.000 0.990 311 D CA 1.130 55.094 54.000 -0.061 0.000 0.839 311 D CB -0.012 40.749 40.800 -0.065 0.000 0.948 311 D HN 0.284 nan 8.370 nan 0.000 0.460 312 I N -0.539 119.963 120.570 -0.112 0.000 2.252 312 I HA -0.251 3.913 4.170 -0.010 0.000 0.245 312 I C 1.852 178.052 176.117 0.137 0.000 1.102 312 I CA 0.960 62.233 61.300 -0.046 0.000 1.385 312 I CB -0.711 37.208 38.000 -0.135 0.000 1.064 312 I HN 0.158 nan 8.210 nan 0.000 0.414 313 Y N 1.525 121.890 120.300 0.109 0.000 2.165 313 Y HA -0.239 4.305 4.550 -0.010 0.000 0.286 313 Y C 2.601 178.557 175.900 0.093 0.000 1.155 313 Y CA 0.746 58.946 58.100 0.165 0.000 1.164 313 Y CB -0.359 38.221 38.460 0.199 0.000 0.978 313 Y HN 0.231 nan 8.280 nan 0.000 0.513 314 E N 0.064 120.395 120.200 0.217 0.000 2.268 314 E HA -0.179 4.165 4.350 -0.010 0.000 0.195 314 E C 0.812 177.452 176.600 0.067 0.000 0.995 314 E CA 0.735 57.208 56.400 0.122 0.000 0.836 314 E CB -0.151 29.600 29.700 0.084 0.000 0.763 314 E HN 0.300 nan 8.360 nan 0.000 0.491 315 N N 0.269 119.007 118.700 0.063 0.000 2.458 315 N HA 0.053 4.787 4.740 -0.010 0.000 0.274 315 N C -1.379 174.145 175.510 0.022 0.000 1.242 315 N CA -0.158 52.907 53.050 0.025 0.000 0.904 315 N CB 0.774 39.268 38.487 0.011 0.000 1.206 315 N HN -0.154 nan 8.380 nan 0.000 0.510 316 S N -1.343 114.357 115.700 -0.000 0.000 2.627 316 S HA 0.740 5.203 4.470 -0.010 0.000 0.283 316 S C -1.346 173.015 174.600 -0.397 0.000 1.127 316 S CA -0.493 57.657 58.200 -0.084 0.000 0.863 316 S CB 1.481 64.752 63.200 0.117 0.000 1.121 316 S HN 0.073 nan 8.310 nan 0.000 0.479 317 S N 0.901 116.273 115.700 -0.547 0.000 2.546 317 S HA 0.807 5.271 4.470 -0.010 0.000 0.274 317 S C -1.810 172.356 174.600 -0.724 0.000 1.121 317 S CA -0.519 57.287 58.200 -0.657 0.000 0.887 317 S CB 0.645 63.686 63.200 -0.264 0.000 1.094 317 S HN 0.531 nan 8.310 nan 0.000 0.474 318 F N 0.710 120.669 119.950 0.015 0.000 2.561 318 F HA 0.653 5.174 4.527 -0.010 0.000 0.321 318 F C 0.395 176.179 175.800 -0.027 0.000 1.065 318 F CA -0.824 57.175 58.000 -0.002 0.000 0.934 318 F CB 2.219 41.257 39.000 0.064 0.000 1.215 318 F HN 0.283 nan 8.300 nan 0.000 0.471 319 T N 1.173 115.821 114.554 0.157 0.000 2.876 319 T HA 0.765 5.109 4.350 -0.010 0.000 0.289 319 T C -1.050 173.673 174.700 0.038 0.000 1.014 319 T CA -0.857 61.283 62.100 0.066 0.000 0.986 319 T CB 1.822 70.708 68.868 0.031 0.000 1.021 319 T HN 0.803 nan 8.240 nan 0.000 0.458 320 A N 2.211 125.039 122.820 0.012 0.000 2.569 320 A HA 0.657 4.971 4.320 -0.010 0.000 0.282 320 A C -0.402 177.188 177.584 0.009 0.000 1.165 320 A CA -0.802 51.227 52.037 -0.013 0.000 0.747 320 A CB 0.523 19.476 19.000 -0.077 0.000 1.215 320 A HN 1.002 nan 8.150 nan 0.000 0.431 321 V N 1.027 120.967 119.914 0.044 0.000 2.357 321 V HA 0.627 4.741 4.120 -0.010 0.000 0.284 321 V C -0.147 175.988 176.094 0.069 0.000 1.018 321 V CA -0.768 61.560 62.300 0.047 0.000 0.841 321 V CB 1.084 32.928 31.823 0.035 0.000 0.991 321 V HN 0.462 nan 8.190 nan 0.000 0.437 322 V N 7.041 126.980 119.914 0.042 0.000 2.381 322 V HA 0.249 4.363 4.120 -0.010 0.000 0.257 322 V C 0.135 176.265 176.094 0.060 0.000 1.057 322 V CA 0.159 62.487 62.300 0.047 0.000 1.013 322 V CB 0.616 32.461 31.823 0.037 0.000 1.069 322 V HN 0.865 nan 8.190 nan 0.000 0.484 323 L N 5.886 127.165 121.223 0.093 0.000 2.298 323 L HA 0.900 5.234 4.340 -0.010 0.000 0.284 323 L C 0.501 177.415 176.870 0.073 0.000 1.013 323 L CA 0.713 55.602 54.840 0.083 0.000 0.824 323 L CB 0.933 43.071 42.059 0.132 0.000 1.221 323 L HN 0.704 nan 8.230 nan 0.000 0.418 324 G N 3.196 112.031 108.800 0.058 0.000 1.800 324 G HA2 0.200 4.154 3.960 -0.010 0.000 0.054 324 G HA3 0.200 4.154 3.960 -0.010 0.000 0.054 324 G C -0.204 174.804 174.900 0.180 0.000 0.844 324 G CA -0.054 45.082 45.100 0.060 0.000 1.105 324 G HN 0.992 nan 8.290 nan 0.000 0.327 325 G N -1.117 107.780 108.800 0.163 0.000 2.730 325 G HA2 0.567 4.521 3.960 -0.010 0.000 0.289 325 G HA3 0.567 4.521 3.960 -0.010 0.000 0.289 325 G C -0.423 174.602 174.900 0.207 0.000 1.341 325 G CA 0.821 46.088 45.100 0.279 0.000 0.932 325 G HN 1.153 nan 8.290 nan 0.000 0.481 326 D N -1.687 118.814 120.400 0.167 0.000 2.811 326 D HA 0.044 4.678 4.640 -0.010 0.000 0.231 326 D C 0.348 176.743 176.300 0.158 0.000 1.157 326 D CA 1.938 56.042 54.000 0.173 0.000 0.716 326 D CB -0.913 40.046 40.800 0.265 0.000 1.077 326 D HN 0.968 nan 8.370 nan 0.000 0.428 327 A N -0.637 122.284 122.820 0.168 0.000 2.557 327 A HA 0.639 4.953 4.320 -0.010 0.000 0.292 327 A C -1.139 176.521 177.584 0.127 0.000 1.139 327 A CA -0.757 51.355 52.037 0.125 0.000 0.665 327 A CB 1.291 20.354 19.000 0.104 0.000 1.285 327 A HN 0.049 nan 8.150 nan 0.000 0.433 328 Q N 0.989 120.845 119.800 0.094 0.000 2.261 328 Q HA 0.279 4.613 4.340 -0.010 0.000 0.252 328 Q C -0.683 175.369 176.000 0.086 0.000 0.915 328 Q CA -0.435 55.421 55.803 0.088 0.000 0.915 328 Q CB 0.662 29.443 28.738 0.070 0.000 1.204 328 Q HN 0.621 nan 8.270 nan 0.000 0.421 329 E N 2.362 122.615 120.200 0.088 0.000 2.442 329 E HA -0.097 4.247 4.350 -0.010 0.000 0.262 329 E C -0.317 176.379 176.600 0.161 0.000 1.004 329 E CA 0.734 57.188 56.400 0.090 0.000 0.928 329 E CB 0.149 29.910 29.700 0.102 0.000 0.937 329 E HN 0.823 nan 8.360 nan 0.000 0.446 330 H N -0.172 118.906 119.070 0.012 0.000 2.992 330 H HA -0.175 4.375 4.556 -0.010 0.000 0.266 330 H C 0.130 175.466 175.328 0.013 0.000 1.200 330 H CA 0.735 56.787 56.048 0.008 0.000 1.135 330 H CB -1.038 28.725 29.762 0.001 0.000 1.282 330 H HN 0.345 nan 8.280 nan 0.000 0.351 331 N N 1.628 120.378 118.700 0.083 0.000 2.411 331 N HA 0.059 4.793 4.740 -0.010 0.000 0.265 331 N C 0.108 175.646 175.510 0.047 0.000 1.266 331 N CA 0.925 54.012 53.050 0.061 0.000 0.889 331 N CB 0.505 39.020 38.487 0.048 0.000 1.069 331 N HN 0.466 nan 8.380 nan 0.000 0.476 332 K N 1.837 122.264 120.400 0.045 0.000 2.498 332 K HA 0.461 4.775 4.320 -0.010 0.000 0.254 332 K C -1.838 174.774 176.600 0.020 0.000 0.933 332 K CA -0.682 55.625 56.287 0.034 0.000 0.806 332 K CB 1.370 33.898 32.500 0.048 0.000 1.301 332 K HN 0.106 nan 8.250 nan 0.000 0.432 333 V N 3.582 123.502 119.914 0.010 0.000 2.569 333 V HA 0.414 4.528 4.120 -0.010 0.000 0.301 333 V C -1.173 174.929 176.094 0.013 0.000 1.044 333 V CA -0.842 61.459 62.300 0.002 0.000 0.874 333 V CB 1.831 33.641 31.823 -0.021 0.000 1.002 333 V HN 0.547 nan 8.190 nan 0.000 0.424 334 V N 4.073 124.000 119.914 0.021 0.000 2.483 334 V HA 0.815 4.929 4.120 -0.010 0.000 0.297 334 V C -0.076 176.045 176.094 0.045 0.000 1.027 334 V CA -0.122 62.199 62.300 0.035 0.000 0.855 334 V CB 1.951 33.785 31.823 0.017 0.000 0.995 334 V HN 0.983 nan 8.190 nan 0.000 0.424 335 T N 2.895 117.505 114.554 0.093 0.000 2.787 335 T HA 0.387 4.731 4.350 -0.010 0.000 0.297 335 T C 0.409 175.215 174.700 0.176 0.000 1.221 335 T CA -0.775 61.391 62.100 0.110 0.000 1.006 335 T CB 2.592 71.525 68.868 0.108 0.000 1.328 335 T HN 0.497 nan 8.240 nan 0.000 0.509 336 K N 0.041 120.527 120.400 0.144 0.000 2.367 336 K HA 0.113 4.427 4.320 -0.010 0.000 0.194 336 K C -0.000 176.847 176.600 0.413 0.000 1.027 336 K CA 0.087 56.456 56.287 0.138 0.000 1.075 336 K CB 0.387 32.924 32.500 0.062 0.000 0.845 336 K HN 0.399 nan 8.250 nan 0.000 0.529 337 D N 0.132 120.723 120.400 0.318 0.000 2.396 337 D HA -0.014 4.620 4.640 -0.010 0.000 0.225 337 D C 0.219 176.624 176.300 0.176 0.000 1.121 337 D CA -0.370 53.767 54.000 0.228 0.000 0.853 337 D CB 0.468 41.334 40.800 0.110 0.000 1.043 337 D HN -0.037 nan 8.370 nan 0.000 0.500 338 F N 3.078 122.948 119.950 -0.133 0.000 2.365 338 F HA -0.106 4.415 4.527 -0.010 0.000 0.300 338 F C 1.543 177.179 175.800 -0.272 0.000 1.090 338 F CA 0.878 58.578 58.000 -0.501 0.000 1.408 338 F CB 0.370 38.855 39.000 -0.857 0.000 1.060 338 F HN 0.325 nan 8.300 nan 0.000 0.534 339 D N 0.435 120.797 120.400 -0.062 0.000 2.117 339 D HA -0.174 4.460 4.640 -0.010 0.000 0.197 339 D C 2.109 178.305 176.300 -0.174 0.000 0.987 339 D CA 1.210 55.153 54.000 -0.095 0.000 0.829 339 D CB -0.245 40.541 40.800 -0.025 0.000 0.961 339 D HN 0.371 nan 8.370 nan 0.000 0.460 340 E N 0.090 120.208 120.200 -0.137 0.000 2.209 340 E HA -0.146 4.198 4.350 -0.010 0.000 0.196 340 E C 2.006 178.471 176.600 -0.225 0.000 0.993 340 E CA 0.492 56.815 56.400 -0.129 0.000 0.819 340 E CB 0.113 29.776 29.700 -0.060 0.000 0.745 340 E HN 0.387 nan 8.360 nan 0.000 0.477 341 I N 0.356 120.681 120.570 -0.409 0.000 2.716 341 I HA -0.111 4.053 4.170 -0.010 0.000 0.259 341 I C 2.278 178.059 176.117 -0.558 0.000 1.172 341 I CA 0.635 61.592 61.300 -0.573 0.000 1.478 341 I CB -0.608 36.745 38.000 -1.078 0.000 1.104 341 I HN 0.040 nan 8.210 nan 0.000 0.439 342 R N 1.003 121.199 120.500 -0.505 0.000 2.075 342 R HA -0.169 4.165 4.340 -0.010 0.000 0.232 342 R C 2.254 178.415 176.300 -0.232 0.000 1.126 342 R CA 1.206 57.109 56.100 -0.329 0.000 0.963 342 R CB -0.159 30.024 30.300 -0.194 0.000 0.858 342 R HN 0.277 nan 8.270 nan 0.000 0.435 343 K N 0.835 121.119 120.400 -0.192 0.000 2.002 343 K HA -0.126 4.188 4.320 -0.010 0.000 0.209 343 K C 1.906 178.418 176.600 -0.147 0.000 1.048 343 K CA 1.470 57.675 56.287 -0.137 0.000 0.930 343 K CB -0.086 32.352 32.500 -0.104 0.000 0.714 343 K HN -0.053 nan 8.250 nan 0.000 0.438 344 V N 1.450 121.262 119.914 -0.170 0.000 2.439 344 V HA -0.284 3.830 4.120 -0.010 0.000 0.253 344 V C 2.199 178.180 176.094 -0.188 0.000 1.074 344 V CA 1.848 64.054 62.300 -0.157 0.000 1.076 344 V CB -0.406 31.317 31.823 -0.166 0.000 0.664 344 V HN 0.342 nan 8.190 nan 0.000 0.461 345 I N -1.158 119.256 120.570 -0.260 0.000 2.296 345 I HA -0.122 4.042 4.170 -0.010 0.000 0.242 345 I C 2.545 178.549 176.117 -0.188 0.000 1.087 345 I CA 1.173 62.285 61.300 -0.314 0.000 1.393 345 I CB -0.355 37.355 38.000 -0.482 0.000 1.093 345 I HN 0.124 nan 8.210 nan 0.000 0.421 346 K N 0.829 121.137 120.400 -0.153 0.000 2.044 346 K HA -0.247 4.067 4.320 -0.010 0.000 0.210 346 K C 1.631 178.186 176.600 -0.074 0.000 1.049 346 K CA 2.108 58.337 56.287 -0.097 0.000 0.927 346 K CB -0.152 32.297 32.500 -0.085 0.000 0.713 346 K HN 0.235 nan 8.250 nan 0.000 0.443 347 D N 0.265 120.619 120.400 -0.076 0.000 2.182 347 D HA -0.123 4.511 4.640 -0.010 0.000 0.201 347 D C 0.846 177.122 176.300 -0.040 0.000 0.986 347 D CA 0.992 54.960 54.000 -0.054 0.000 0.847 347 D CB -0.263 40.507 40.800 -0.051 0.000 0.942 347 D HN 0.266 nan 8.370 nan 0.000 0.467 348 N N 0.160 118.834 118.700 -0.045 0.000 2.346 348 N HA 0.184 4.918 4.740 -0.010 0.000 0.225 348 N C 0.785 176.302 175.510 0.012 0.000 1.144 348 N CA -0.150 52.896 53.050 -0.007 0.000 0.837 348 N CB 0.708 39.190 38.487 -0.009 0.000 1.069 348 N HN 0.047 nan 8.380 nan 0.000 0.487 349 A N 0.042 122.857 122.820 -0.008 0.000 2.123 349 A HA 0.055 4.369 4.320 -0.010 0.000 0.214 349 A C 1.027 178.622 177.584 0.018 0.000 1.152 349 A CA 0.786 52.828 52.037 0.009 0.000 0.728 349 A CB 0.263 19.255 19.000 -0.014 0.000 0.814 349 A HN 0.066 nan 8.150 nan 0.000 0.464 350 T N -0.268 114.275 114.554 -0.018 0.000 2.908 350 T HA 0.590 4.934 4.350 -0.010 0.000 0.290 350 T C -0.813 173.817 174.700 -0.116 0.000 1.034 350 T CA -0.330 61.720 62.100 -0.083 0.000 1.010 350 T CB 1.408 70.193 68.868 -0.139 0.000 1.068 350 T HN 0.410 nan 8.240 nan 0.000 0.481 351 F N -0.451 119.256 119.950 -0.406 0.000 2.576 351 F HA 0.828 5.349 4.527 -0.010 0.000 0.313 351 F C -0.300 175.251 175.800 -0.414 0.000 1.078 351 F CA -1.096 56.501 58.000 -0.671 0.000 0.921 351 F CB 1.551 39.461 39.000 -1.815 0.000 1.232 351 F HN 0.464 nan 8.300 nan 0.000 0.459 352 S N 0.995 116.559 115.700 -0.227 0.000 2.480 352 S HA 0.301 4.765 4.470 -0.010 0.000 0.286 352 S C 1.032 175.627 174.600 -0.008 0.000 1.180 352 S CA 0.076 58.208 58.200 -0.114 0.000 1.075 352 S CB 0.917 64.146 63.200 0.048 0.000 0.996 352 S HN 0.978 nan 8.310 nan 0.000 0.487 353 T N 2.353 116.881 114.554 -0.044 0.000 3.007 353 T HA 0.077 4.421 4.350 -0.010 0.000 0.270 353 T C 0.989 175.724 174.700 0.058 0.000 1.107 353 T CA 0.767 62.887 62.100 0.034 0.000 1.118 353 T CB -0.181 68.674 68.868 -0.022 0.000 0.889 353 T HN 0.623 nan 8.240 nan 0.000 0.506 354 K N 0.964 121.352 120.400 -0.021 0.000 2.437 354 K HA 0.270 4.584 4.320 -0.010 0.000 0.198 354 K C -0.342 176.224 176.600 -0.057 0.000 1.024 354 K CA -0.159 56.068 56.287 -0.100 0.000 1.148 354 K CB 0.070 32.364 32.500 -0.344 0.000 0.860 354 K HN 0.351 nan 8.250 nan 0.000 0.515 355 N N 1.142 119.844 118.700 0.003 0.000 2.362 355 N HA 0.256 4.990 4.740 -0.010 0.000 0.299 355 N C -2.795 172.727 175.510 0.020 0.000 1.170 355 N CA -1.795 51.264 53.050 0.014 0.000 0.825 355 N CB 1.413 39.917 38.487 0.028 0.000 1.299 355 N HN -0.114 nan 8.380 nan 0.000 0.502 356 P HA 0.214 nan 4.420 nan 0.000 0.276 356 P C -1.533 175.535 177.300 -0.386 0.000 1.253 356 P CA -0.293 62.719 63.100 -0.146 0.000 0.766 356 P CB 0.560 32.200 31.700 -0.100 0.000 0.845 357 A N 4.571 127.255 122.820 -0.227 0.000 2.292 357 A HA 0.616 4.930 4.320 -0.010 0.000 0.319 357 A C -0.798 176.681 177.584 -0.175 0.000 1.206 357 A CA -0.620 51.285 52.037 -0.221 0.000 0.835 357 A CB 0.439 19.424 19.000 -0.024 0.000 1.164 357 A HN 0.523 nan 8.150 nan 0.000 0.505 358 Y N 2.183 122.561 120.300 0.131 0.000 2.567 358 Y HA 0.513 5.057 4.550 -0.010 0.000 0.333 358 Y C -1.938 174.022 175.900 0.101 0.000 1.106 358 Y CA -2.822 55.387 58.100 0.182 0.000 1.157 358 Y CB 1.518 40.020 38.460 0.071 0.000 1.277 358 Y HN 0.476 nan 8.280 nan 0.000 0.490 359 P HA 0.019 nan 4.420 nan 0.000 0.271 359 P C -0.118 177.071 177.300 -0.184 0.000 1.216 359 P CA 0.295 63.233 63.100 -0.271 0.000 0.776 359 P CB 1.378 32.976 31.700 -0.170 0.000 0.881 360 I N 0.424 120.828 120.570 -0.276 0.000 3.812 360 I HA 0.073 4.237 4.170 -0.010 0.000 0.292 360 I C 1.268 177.301 176.117 -0.141 0.000 1.206 360 I CA 0.962 62.147 61.300 -0.192 0.000 1.370 360 I CB -0.372 37.473 38.000 -0.257 0.000 1.328 360 I HN 0.492 nan 8.210 nan 0.000 0.453 361 S N 0.125 115.731 115.700 -0.157 0.000 2.636 361 S HA 0.666 5.130 4.470 -0.010 0.000 0.268 361 S C -1.297 173.278 174.600 -0.042 0.000 1.159 361 S CA -0.586 57.544 58.200 -0.117 0.000 0.815 361 S CB 2.122 65.222 63.200 -0.167 0.000 1.130 361 S HN 0.193 nan 8.310 nan 0.000 0.471 362 Y N -1.700 118.501 120.300 -0.166 0.000 2.641 362 Y HA 0.778 5.322 4.550 -0.010 0.000 0.333 362 Y C -0.958 174.864 175.900 -0.130 0.000 1.174 362 Y CA -0.540 57.466 58.100 -0.156 0.000 1.057 362 Y CB 0.905 39.264 38.460 -0.168 0.000 1.322 362 Y HN 1.064 nan 8.280 nan 0.000 0.457 363 T N -0.235 114.341 114.554 0.037 0.000 2.856 363 T HA 0.814 5.158 4.350 -0.010 0.000 0.283 363 T C -0.571 174.175 174.700 0.077 0.000 1.008 363 T CA -0.631 61.444 62.100 -0.042 0.000 0.997 363 T CB 1.664 70.505 68.868 -0.045 0.000 0.992 363 T HN 0.748 nan 8.240 nan 0.000 0.454 364 S N 0.802 116.504 115.700 0.003 0.000 2.747 364 S HA 0.838 5.302 4.470 -0.010 0.000 0.300 364 S C -0.745 173.798 174.600 -0.094 0.000 1.121 364 S CA -0.764 57.423 58.200 -0.022 0.000 0.995 364 S CB 1.455 64.623 63.200 -0.054 0.000 1.113 364 S HN 0.765 nan 8.310 nan 0.000 0.547 365 V N 1.675 121.521 119.914 -0.113 0.000 2.612 365 V HA 0.365 4.479 4.120 -0.010 0.000 0.301 365 V C -1.200 174.864 176.094 -0.050 0.000 1.059 365 V CA -0.662 61.602 62.300 -0.060 0.000 0.886 365 V CB 1.282 33.114 31.823 0.016 0.000 1.007 365 V HN 0.826 nan 8.190 nan 0.000 0.426 366 F N 4.289 124.297 119.950 0.097 0.000 2.578 366 F HA 0.110 4.631 4.527 -0.010 0.000 0.381 366 F C 1.641 177.527 175.800 0.143 0.000 1.069 366 F CA 0.205 58.291 58.000 0.143 0.000 1.231 366 F CB 0.628 39.760 39.000 0.220 0.000 1.086 366 F HN 0.467 nan 8.300 nan 0.000 0.564 367 L N 3.110 124.541 121.223 0.348 0.000 2.012 367 L HA -0.258 4.076 4.340 -0.010 0.000 0.210 367 L C 2.491 179.528 176.870 0.279 0.000 1.073 367 L CA 1.599 56.603 54.840 0.274 0.000 0.748 367 L CB -0.447 41.788 42.059 0.294 0.000 0.891 367 L HN 0.658 nan 8.230 nan 0.000 0.431 368 K N 0.829 121.430 120.400 0.336 0.000 1.969 368 K HA -0.247 4.067 4.320 -0.010 0.000 0.223 368 K C 1.473 178.162 176.600 0.148 0.000 1.048 368 K CA 2.299 58.722 56.287 0.227 0.000 0.983 368 K CB -0.220 32.398 32.500 0.197 0.000 0.738 368 K HN 0.413 nan 8.250 nan 0.000 0.446 369 D N -0.811 119.668 120.400 0.131 0.000 2.328 369 D HA -0.067 4.567 4.640 -0.010 0.000 0.221 369 D C -0.269 176.107 176.300 0.126 0.000 1.072 369 D CA 0.184 54.236 54.000 0.088 0.000 0.850 369 D CB -0.553 40.261 40.800 0.023 0.000 0.922 369 D HN 0.526 nan 8.370 nan 0.000 0.516 370 N N 0.017 118.823 118.700 0.177 0.000 2.741 370 N HA -0.188 4.546 4.740 -0.010 0.000 0.251 370 N C -0.630 174.973 175.510 0.155 0.000 1.112 370 N CA 0.621 53.762 53.050 0.152 0.000 0.750 370 N CB -0.862 37.687 38.487 0.102 0.000 1.119 370 N HN 0.451 nan 8.380 nan 0.000 0.561 371 S N -0.608 115.227 115.700 0.225 0.000 2.565 371 S HA 0.477 4.941 4.470 -0.010 0.000 0.274 371 S C 0.560 175.299 174.600 0.232 0.000 1.309 371 S CA -0.819 57.514 58.200 0.222 0.000 1.043 371 S CB 2.137 65.485 63.200 0.247 0.000 0.939 371 S HN 0.116 nan 8.310 nan 0.000 0.504 372 V N 2.757 122.752 119.914 0.137 0.000 2.655 372 V HA 0.419 4.533 4.120 -0.010 0.000 0.300 372 V C 1.047 177.186 176.094 0.074 0.000 1.044 372 V CA 0.006 62.344 62.300 0.062 0.000 1.095 372 V CB 0.072 31.915 31.823 0.033 0.000 0.952 372 V HN 1.135 nan 8.190 nan 0.000 0.485 373 A N 4.244 127.015 122.820 -0.081 0.000 2.354 373 A HA 0.773 5.087 4.320 -0.010 0.000 0.269 373 A C 0.270 177.801 177.584 -0.088 0.000 1.109 373 A CA 0.076 52.029 52.037 -0.141 0.000 0.800 373 A CB 0.655 19.386 19.000 -0.447 0.000 1.045 373 A HN 1.506 nan 8.150 nan 0.000 0.489 374 A N 2.484 125.264 122.820 -0.067 0.000 2.457 374 A HA 0.552 4.866 4.320 -0.010 0.000 0.283 374 A C -0.137 177.146 177.584 -0.503 0.000 1.166 374 A CA -0.370 51.538 52.037 -0.214 0.000 0.740 374 A CB 0.492 19.405 19.000 -0.144 0.000 1.181 374 A HN 1.973 nan 8.150 nan 0.000 0.446 375 V N 3.877 123.568 119.914 -0.371 0.000 3.332 375 V HA 0.196 4.310 4.120 -0.010 0.000 0.305 375 V C -0.246 175.515 176.094 -0.554 0.000 1.114 375 V CA 0.590 62.683 62.300 -0.344 0.000 1.194 375 V CB 0.358 32.073 31.823 -0.180 0.000 1.027 375 V HN 0.837 nan 8.190 nan 0.000 0.492 376 H N 5.069 124.146 119.070 0.011 0.000 2.717 376 H HA 0.486 5.036 4.556 -0.010 0.000 0.366 376 H C -0.380 174.954 175.328 0.010 0.000 1.132 376 H CA -0.579 55.478 56.048 0.015 0.000 1.180 376 H CB 1.789 31.568 29.762 0.028 0.000 1.678 376 H HN 0.859 nan 8.280 nan 0.000 0.537 377 N N 1.477 120.253 118.700 0.127 0.000 2.494 377 N HA 0.155 4.889 4.740 -0.010 0.000 0.270 377 N C -1.361 174.191 175.510 0.071 0.000 1.285 377 N CA -0.490 52.606 53.050 0.077 0.000 0.812 377 N CB 2.384 40.898 38.487 0.045 0.000 1.557 377 N HN 0.398 nan 8.380 nan 0.000 0.487 378 K N 2.304 122.738 120.400 0.056 0.000 3.009 378 K HA 0.104 4.418 4.320 -0.010 0.000 0.228 378 K C -1.524 175.101 176.600 0.042 0.000 1.307 378 K CA -0.233 56.081 56.287 0.045 0.000 0.882 378 K CB 0.468 32.987 32.500 0.032 0.000 1.275 378 K HN 0.716 nan 8.250 nan 0.000 0.551 379 T N 0.622 115.214 114.554 0.063 0.000 2.918 379 T HA 0.409 4.753 4.350 -0.010 0.000 0.283 379 T C -0.843 173.903 174.700 0.078 0.000 1.001 379 T CA -0.043 62.102 62.100 0.075 0.000 1.041 379 T CB 0.936 69.865 68.868 0.101 0.000 1.028 379 T HN 0.267 nan 8.240 nan 0.000 0.511 380 D N 1.026 121.462 120.400 0.060 0.000 2.252 380 D HA 0.566 5.200 4.640 -0.010 0.000 0.245 380 D C -1.193 175.155 176.300 0.081 0.000 1.009 380 D CA 0.058 54.049 54.000 -0.016 0.000 0.870 380 D CB 1.118 41.886 40.800 -0.053 0.000 1.251 380 D HN 0.541 nan 8.370 nan 0.000 0.460 381 Y N -0.480 119.782 120.300 -0.063 0.000 2.544 381 Y HA 0.627 5.171 4.550 -0.010 0.000 0.342 381 Y C -1.664 174.126 175.900 -0.184 0.000 1.062 381 Y CA -1.387 56.672 58.100 -0.069 0.000 1.023 381 Y CB 0.923 39.383 38.460 -0.002 0.000 1.308 381 Y HN 0.292 nan 8.280 nan 0.000 0.457 382 I N 3.252 123.819 120.570 -0.006 0.000 2.390 382 I HA 0.346 4.510 4.170 -0.010 0.000 0.283 382 I C -0.637 175.425 176.117 -0.093 0.000 1.016 382 I CA -0.316 60.896 61.300 -0.148 0.000 1.151 382 I CB 0.837 38.747 38.000 -0.149 0.000 1.293 382 I HN 0.796 nan 8.210 nan 0.000 0.458 383 E N 5.060 125.132 120.200 -0.212 0.000 2.384 383 E HA 0.192 4.536 4.350 -0.010 0.000 0.266 383 E C -0.538 176.042 176.600 -0.033 0.000 1.012 383 E CA 0.157 56.454 56.400 -0.172 0.000 0.901 383 E CB 0.675 30.249 29.700 -0.209 0.000 0.967 383 E HN 0.588 nan 8.360 nan 0.000 0.435 384 T N -0.300 114.290 114.554 0.061 0.000 2.841 384 T HA 0.382 4.726 4.350 -0.010 0.000 0.285 384 T C -0.257 174.468 174.700 0.041 0.000 0.991 384 T CA -1.199 60.926 62.100 0.041 0.000 0.966 384 T CB 1.369 70.270 68.868 0.054 0.000 0.962 384 T HN 0.385 nan 8.240 nan 0.000 0.438 385 T N 0.373 114.935 114.554 0.013 0.000 2.795 385 T HA 0.693 5.037 4.350 -0.010 0.000 0.282 385 T C -0.032 174.659 174.700 -0.015 0.000 0.980 385 T CA -0.738 61.364 62.100 0.003 0.000 1.012 385 T CB 1.483 70.350 68.868 -0.002 0.000 0.936 385 T HN 0.549 nan 8.240 nan 0.000 0.457 386 S N 1.246 116.931 115.700 -0.025 0.000 2.607 386 S HA 0.849 5.313 4.470 -0.010 0.000 0.303 386 S C -0.689 173.867 174.600 -0.073 0.000 1.086 386 S CA -0.738 57.434 58.200 -0.046 0.000 0.995 386 S CB 1.242 64.416 63.200 -0.042 0.000 1.084 386 S HN 1.064 nan 8.310 nan 0.000 0.507 387 T N 0.208 114.700 114.554 -0.104 0.000 3.355 387 T HA 0.359 4.703 4.350 -0.010 0.000 0.324 387 T C -0.829 173.703 174.700 -0.279 0.000 0.932 387 T CA -0.734 61.246 62.100 -0.201 0.000 1.032 387 T CB 0.927 69.682 68.868 -0.188 0.000 1.027 387 T HN 0.575 nan 8.240 nan 0.000 0.456 388 E N 2.446 122.489 120.200 -0.262 0.000 2.390 388 E HA 0.404 4.748 4.350 -0.010 0.000 0.261 388 E C -1.281 175.135 176.600 -0.305 0.000 1.076 388 E CA -0.483 55.808 56.400 -0.181 0.000 0.905 388 E CB 0.712 30.352 29.700 -0.100 0.000 0.984 388 E HN 0.701 nan 8.360 nan 0.000 0.427 389 Y N 0.942 121.284 120.300 0.069 0.000 2.470 389 Y HA 0.267 4.811 4.550 -0.011 0.000 0.341 389 Y C 0.019 176.004 175.900 0.142 0.000 1.021 389 Y CA -0.721 57.464 58.100 0.141 0.000 1.025 389 Y CB 2.461 41.098 38.460 0.294 0.000 1.266 389 Y HN 0.388 nan 8.280 nan 0.000 0.448 390 S N 1.800 117.663 115.700 0.273 0.000 2.704 390 S HA 0.545 5.009 4.470 -0.010 0.000 0.305 390 S C -0.806 173.872 174.600 0.131 0.000 1.107 390 S CA -0.882 57.417 58.200 0.166 0.000 0.993 390 S CB 0.996 64.255 63.200 0.099 0.000 1.110 390 S HN 0.494 nan 8.310 nan 0.000 0.534 391 K N 0.475 120.921 120.400 0.076 0.000 2.126 391 K HA 0.629 4.943 4.320 -0.010 0.000 0.257 391 K C 0.233 176.831 176.600 -0.004 0.000 1.007 391 K CA -0.475 55.825 56.287 0.023 0.000 0.928 391 K CB 1.053 33.559 32.500 0.011 0.000 1.013 391 K HN 0.667 nan 8.250 nan 0.000 0.473 392 G N 0.513 109.282 108.800 -0.052 0.000 2.721 392 G HA2 0.508 4.462 3.960 -0.010 0.000 0.296 392 G HA3 0.508 4.462 3.960 -0.010 0.000 0.296 392 G C -1.739 173.082 174.900 -0.131 0.000 1.383 392 G CA -0.657 44.400 45.100 -0.070 0.000 0.788 392 G HN 0.485 nan 8.290 nan 0.000 0.500 393 K N -0.472 119.841 120.400 -0.145 0.000 2.527 393 K HA 0.494 4.808 4.320 -0.010 0.000 0.260 393 K C -1.657 174.807 176.600 -0.226 0.000 0.937 393 K CA -0.787 55.380 56.287 -0.200 0.000 0.826 393 K CB 2.161 34.563 32.500 -0.164 0.000 1.359 393 K HN 0.451 nan 8.250 nan 0.000 0.434 394 I N 2.330 122.719 120.570 -0.301 0.000 2.312 394 I HA 0.165 4.329 4.170 -0.010 0.000 0.291 394 I C -0.590 175.335 176.117 -0.320 0.000 1.031 394 I CA -0.687 60.422 61.300 -0.318 0.000 1.293 394 I CB 0.681 38.445 38.000 -0.394 0.000 1.403 394 I HN 0.517 nan 8.210 nan 0.000 0.484 395 N N 7.561 126.104 118.700 -0.262 0.000 2.425 395 N HA 0.519 5.253 4.740 -0.010 0.000 0.268 395 N C -1.129 174.235 175.510 -0.244 0.000 0.991 395 N CA -0.553 52.353 53.050 -0.240 0.000 0.931 395 N CB 1.389 39.774 38.487 -0.170 0.000 1.130 395 N HN 0.390 nan 8.380 nan 0.000 0.493 396 L N 1.460 122.500 121.223 -0.305 0.000 2.317 396 L HA 0.525 4.859 4.340 -0.010 0.000 0.281 396 L C -0.414 176.366 176.870 -0.150 0.000 1.024 396 L CA -0.627 54.045 54.840 -0.280 0.000 0.810 396 L CB 1.422 43.143 42.059 -0.563 0.000 1.240 396 L HN 0.562 nan 8.230 nan 0.000 0.427 397 D N 1.569 121.971 120.400 0.003 0.000 2.855 397 D HA 0.169 4.803 4.640 -0.010 0.000 0.241 397 D C -1.640 174.785 176.300 0.209 0.000 1.277 397 D CA -0.404 53.625 54.000 0.048 0.000 0.918 397 D CB 1.774 42.570 40.800 -0.007 0.000 1.462 397 D HN 0.480 nan 8.370 nan 0.000 0.559 398 H N 1.612 120.755 119.070 0.121 0.000 2.489 398 H HA 0.465 5.016 4.556 -0.009 0.000 0.343 398 H C -0.501 174.811 175.328 -0.026 0.000 1.086 398 H CA -0.673 55.464 56.048 0.149 0.000 1.198 398 H CB 1.475 31.434 29.762 0.327 0.000 1.490 398 H HN 0.217 nan 8.280 nan 0.000 0.504 399 S N 1.943 117.797 115.700 0.256 0.000 3.053 399 S HA 0.292 4.756 4.470 -0.010 0.000 0.255 399 S C 0.807 175.402 174.600 -0.007 0.000 0.976 399 S CA -0.172 57.997 58.200 -0.051 0.000 1.159 399 S CB -0.095 63.063 63.200 -0.069 0.000 1.110 399 S HN 0.730 nan 8.310 nan 0.000 0.633 400 G N 1.042 109.872 108.800 0.051 0.000 2.569 400 G HA2 0.533 4.487 3.960 -0.010 0.000 0.249 400 G HA3 0.533 4.487 3.960 -0.010 0.000 0.249 400 G C 0.320 175.002 174.900 -0.363 0.000 1.216 400 G CA -0.320 44.627 45.100 -0.255 0.000 0.845 400 G HN 0.725 nan 8.290 nan 0.000 0.568 401 A N 1.487 124.246 122.820 -0.100 0.000 3.118 401 A HA 0.626 4.940 4.320 -0.010 0.000 0.256 401 A C -0.435 177.238 177.584 0.148 0.000 1.667 401 A CA -0.410 51.640 52.037 0.021 0.000 1.338 401 A CB -1.135 17.932 19.000 0.113 0.000 1.127 401 A HN 1.116 nan 8.150 nan 0.000 0.634 402 Y N -3.564 116.801 120.300 0.108 0.000 2.779 402 Y HA 0.575 5.121 4.550 -0.008 0.000 0.340 402 Y C -0.939 175.030 175.900 0.115 0.000 1.252 402 Y CA -1.719 56.416 58.100 0.059 0.000 1.072 402 Y CB 0.452 38.911 38.460 -0.001 0.000 1.343 402 Y HN -0.079 nan 8.280 nan 0.000 0.450 403 V N 1.463 121.533 119.914 0.260 0.000 2.539 403 V HA 0.910 5.024 4.120 -0.010 0.000 0.292 403 V C 0.110 176.300 176.094 0.159 0.000 1.045 403 V CA 0.077 62.473 62.300 0.160 0.000 0.945 403 V CB 0.732 32.569 31.823 0.024 0.000 0.993 403 V HN 1.156 nan 8.190 nan 0.000 0.464 404 A N 3.958 126.852 122.820 0.122 0.000 2.566 404 A HA 0.856 5.170 4.320 -0.010 0.000 0.292 404 A C -1.124 176.473 177.584 0.022 0.000 1.112 404 A CA -0.750 51.270 52.037 -0.029 0.000 0.707 404 A CB 2.043 20.895 19.000 -0.246 0.000 1.302 404 A HN 0.733 nan 8.150 nan 0.000 0.409 405 Q N -0.013 119.821 119.800 0.056 0.000 2.359 405 Q HA 0.612 4.946 4.340 -0.010 0.000 0.274 405 Q C -1.790 174.347 176.000 0.230 0.000 1.074 405 Q CA -0.340 55.629 55.803 0.278 0.000 0.810 405 Q CB 2.456 31.524 28.738 0.549 0.000 1.342 405 Q HN 0.616 nan 8.270 nan 0.000 0.427 406 F N 0.635 120.777 119.950 0.320 0.000 2.497 406 F HA 0.395 4.915 4.527 -0.010 0.000 0.331 406 F C 0.356 176.248 175.800 0.155 0.000 1.060 406 F CA -0.648 57.544 58.000 0.321 0.000 0.989 406 F CB 1.471 40.687 39.000 0.359 0.000 1.245 406 F HN 0.398 nan 8.300 nan 0.000 0.486 407 E N 1.731 122.178 120.200 0.412 0.000 2.731 407 E HA 0.403 4.747 4.350 -0.010 0.000 0.248 407 E C -1.994 174.746 176.600 0.233 0.000 1.084 407 E CA -0.178 56.315 56.400 0.154 0.000 0.776 407 E CB 1.386 31.288 29.700 0.336 0.000 1.404 407 E HN 0.405 nan 8.360 nan 0.000 0.395 408 V N 2.495 122.562 119.914 0.255 0.000 2.398 408 V HA 0.824 4.938 4.120 -0.010 0.000 0.286 408 V C -0.039 176.252 176.094 0.328 0.000 1.026 408 V CA -0.292 62.171 62.300 0.273 0.000 0.868 408 V CB 1.177 33.127 31.823 0.212 0.000 0.982 408 V HN 0.682 nan 8.190 nan 0.000 0.443 409 A N 4.871 127.895 122.820 0.341 0.000 2.594 409 A HA 1.041 5.355 4.320 -0.010 0.000 0.291 409 A C -1.520 176.326 177.584 0.437 0.000 1.105 409 A CA -0.597 51.560 52.037 0.199 0.000 0.694 409 A CB 1.833 20.859 19.000 0.042 0.000 1.291 409 A HN 1.392 nan 8.150 nan 0.000 0.410 410 W N -0.245 121.032 121.300 -0.038 0.000 2.799 410 W HA 0.723 5.377 4.660 -0.010 0.000 0.416 410 W C -1.962 174.588 176.519 0.051 0.000 1.108 410 W CA -0.529 56.839 57.345 0.038 0.000 1.169 410 W CB 0.467 29.921 29.460 -0.010 0.000 1.471 410 W HN 0.535 nan 8.180 nan 0.000 0.586 411 D N 0.477 121.007 120.400 0.218 0.000 2.423 411 D HA 0.365 4.999 4.640 -0.010 0.000 0.235 411 D C -1.230 175.150 176.300 0.133 0.000 1.011 411 D CA -0.623 53.427 54.000 0.085 0.000 0.963 411 D CB 2.187 43.053 40.800 0.109 0.000 1.349 411 D HN 0.444 nan 8.370 nan 0.000 0.508 412 E N 0.610 120.815 120.200 0.008 0.000 2.185 412 E HA 0.338 4.682 4.350 -0.010 0.000 0.261 412 E C -0.882 175.650 176.600 -0.114 0.000 0.879 412 E CA -0.739 55.641 56.400 -0.032 0.000 0.756 412 E CB 2.931 32.608 29.700 -0.038 0.000 1.152 412 E HN 0.039 nan 8.360 nan 0.000 0.416 413 V N 2.973 122.779 119.914 -0.178 0.000 2.546 413 V HA 0.362 4.476 4.120 -0.010 0.000 0.284 413 V C -0.708 175.200 176.094 -0.311 0.000 1.050 413 V CA 0.182 62.336 62.300 -0.243 0.000 0.981 413 V CB 1.257 32.942 31.823 -0.230 0.000 0.990 413 V HN 0.724 nan 8.190 nan 0.000 0.474 414 S N 5.309 120.784 115.700 -0.375 0.000 2.595 414 S HA 0.714 5.178 4.470 -0.010 0.000 0.281 414 S C -1.557 172.768 174.600 -0.458 0.000 1.117 414 S CA -0.546 57.483 58.200 -0.285 0.000 0.873 414 S CB 1.671 64.803 63.200 -0.114 0.000 1.108 414 S HN 0.607 nan 8.310 nan 0.000 0.477 415 Y N 1.284 121.642 120.300 0.096 0.000 2.350 415 Y HA 0.389 4.933 4.550 -0.010 0.000 0.338 415 Y C 0.362 176.292 175.900 0.051 0.000 0.961 415 Y CA -1.026 57.117 58.100 0.073 0.000 1.100 415 Y CB 1.220 39.730 38.460 0.084 0.000 1.179 415 Y HN 0.769 nan 8.280 nan 0.000 0.454 416 D N 1.016 121.520 120.400 0.173 0.000 2.376 416 D HA 0.094 4.727 4.640 -0.010 0.000 0.268 416 D C 0.485 176.839 176.300 0.091 0.000 1.252 416 D CA -0.274 53.786 54.000 0.100 0.000 1.041 416 D CB 0.652 41.489 40.800 0.062 0.000 1.109 416 D HN 0.439 nan 8.370 nan 0.000 0.552 417 K N -0.937 119.491 120.400 0.048 0.000 2.217 417 K HA -0.027 4.287 4.320 -0.010 0.000 0.202 417 K C 1.243 177.840 176.600 -0.005 0.000 1.051 417 K CA 0.779 57.079 56.287 0.021 0.000 0.952 417 K CB 0.051 32.555 32.500 0.006 0.000 0.736 417 K HN 0.373 nan 8.250 nan 0.000 0.453 418 E N 0.108 120.310 120.200 0.002 0.000 2.489 418 E HA 0.035 4.379 4.350 -0.010 0.000 0.193 418 E C 0.741 177.338 176.600 -0.005 0.000 1.057 418 E CA 0.427 56.812 56.400 -0.024 0.000 0.866 418 E CB 0.248 29.940 29.700 -0.013 0.000 0.916 418 E HN 0.396 nan 8.360 nan 0.000 0.500 419 G N 2.264 111.087 108.800 0.038 0.000 2.256 419 G HA2 -0.227 3.727 3.960 -0.010 0.000 0.272 419 G HA3 -0.227 3.727 3.960 -0.010 0.000 0.272 419 G C -0.311 174.669 174.900 0.133 0.000 1.076 419 G CA -0.091 45.043 45.100 0.056 0.000 0.882 419 G HN 0.155 nan 8.290 nan 0.000 0.497 420 N N 0.273 119.084 118.700 0.184 0.000 2.405 420 N HA 0.321 5.055 4.740 -0.010 0.000 0.299 420 N C -0.069 175.591 175.510 0.250 0.000 1.075 420 N CA -0.551 52.610 53.050 0.185 0.000 0.884 420 N CB 1.495 40.038 38.487 0.093 0.000 1.194 420 N HN 0.493 nan 8.380 nan 0.000 0.491 421 E N 1.179 121.509 120.200 0.218 0.000 2.366 421 E HA 0.108 4.452 4.350 -0.010 0.000 0.266 421 E C -0.936 175.634 176.600 -0.049 0.000 1.015 421 E CA 0.016 56.438 56.400 0.038 0.000 0.906 421 E CB 0.593 30.340 29.700 0.079 0.000 0.979 421 E HN 0.172 nan 8.360 nan 0.000 0.443 422 V N 7.147 126.969 119.914 -0.153 0.000 2.350 422 V HA 0.222 4.336 4.120 -0.010 0.000 0.285 422 V C -0.068 175.956 176.094 -0.118 0.000 1.014 422 V CA -0.600 61.640 62.300 -0.099 0.000 0.831 422 V CB 1.134 32.911 31.823 -0.076 0.000 1.000 422 V HN 0.606 nan 8.190 nan 0.000 0.433 423 L N 4.854 126.031 121.223 -0.075 0.000 2.255 423 L HA 0.429 4.763 4.340 -0.010 0.000 0.289 423 L C 0.337 177.180 176.870 -0.044 0.000 1.046 423 L CA -0.020 54.784 54.840 -0.061 0.000 0.816 423 L CB 1.199 43.235 42.059 -0.038 0.000 1.197 423 L HN 0.565 nan 8.230 nan 0.000 0.427 424 T N 1.320 115.844 114.554 -0.051 0.000 2.744 424 T HA 0.207 4.551 4.350 -0.010 0.000 0.291 424 T C -0.150 174.528 174.700 -0.037 0.000 0.957 424 T CA -0.404 61.668 62.100 -0.045 0.000 1.002 424 T CB 0.583 69.411 68.868 -0.067 0.000 0.919 424 T HN 0.301 nan 8.240 nan 0.000 0.468 425 H N 2.999 121.972 119.070 -0.161 0.000 2.615 425 H HA 0.509 5.059 4.556 -0.010 0.000 0.363 425 H C -0.048 175.068 175.328 -0.354 0.000 1.148 425 H CA 0.081 55.990 56.048 -0.232 0.000 1.401 425 H CB 0.533 30.192 29.762 -0.172 0.000 1.461 425 H HN 0.277 nan 8.280 nan 0.000 0.588 426 K N 1.514 121.243 120.400 -1.119 0.000 2.508 426 K HA 0.392 4.706 4.320 -0.010 0.000 0.260 426 K C -1.041 174.640 176.600 -1.531 0.000 0.949 426 K CA -0.729 54.807 56.287 -1.252 0.000 0.834 426 K CB 1.937 33.526 32.500 -1.517 0.000 1.365 426 K HN 0.873 nan 8.250 nan 0.000 0.437 427 T N -2.595 111.357 114.554 -1.004 0.000 2.923 427 T HA 0.442 4.786 4.350 -0.010 0.000 0.311 427 T C -1.249 173.375 174.700 -0.126 0.000 1.183 427 T CA -0.817 60.948 62.100 -0.558 0.000 1.020 427 T CB 1.166 69.836 68.868 -0.330 0.000 1.165 427 T HN 0.515 nan 8.240 nan 0.000 0.482 428 W N 3.670 124.964 121.300 -0.009 0.000 2.218 428 W HA 0.357 5.010 4.660 -0.012 0.000 0.326 428 W C 0.748 177.233 176.519 -0.057 0.000 1.276 428 W CA -0.344 57.051 57.345 0.083 0.000 1.210 428 W CB 0.757 30.285 29.460 0.114 0.000 1.143 428 W HN 0.889 nan 8.180 nan 0.000 0.563 429 D N 1.740 121.829 120.400 -0.518 0.000 2.317 429 D HA -0.030 4.604 4.640 -0.010 0.000 0.211 429 D C 1.807 177.545 176.300 -0.937 0.000 0.966 429 D CA 0.959 54.614 54.000 -0.575 0.000 0.876 429 D CB -0.892 39.703 40.800 -0.342 0.000 0.927 429 D HN 0.553 nan 8.370 nan 0.000 0.519 430 G N -0.276 107.292 108.800 -2.053 0.000 2.920 430 G HA2 -0.108 3.846 3.960 -0.010 0.000 0.208 430 G HA3 -0.108 3.846 3.960 -0.010 0.000 0.208 430 G C 0.437 174.628 174.900 -1.182 0.000 1.159 430 G CA -0.454 43.461 45.100 -1.975 0.000 0.784 430 G HN 0.081 nan 8.290 nan 0.000 0.535 431 N N 0.599 118.796 118.700 -0.839 0.000 2.412 431 N HA 0.069 4.803 4.740 -0.010 0.000 0.254 431 N C 0.060 175.189 175.510 -0.635 0.000 1.232 431 N CA 0.050 52.719 53.050 -0.636 0.000 0.880 431 N CB -0.174 37.798 38.487 -0.858 0.000 1.076 431 N HN 0.418 nan 8.380 nan 0.000 0.458 432 Y N -1.891 118.306 120.300 -0.170 0.000 3.589 432 Y HA -0.314 4.230 4.550 -0.010 0.000 0.218 432 Y C -0.034 175.834 175.900 -0.054 0.000 1.234 432 Y CA 0.133 58.120 58.100 -0.189 0.000 1.576 432 Y CB -2.092 36.164 38.460 -0.340 0.000 1.487 432 Y HN 0.509 nan 8.280 nan 0.000 0.616 433 Q N 0.636 120.473 119.800 0.061 0.000 2.310 433 Q HA 0.254 4.588 4.340 -0.010 0.000 0.270 433 Q C -0.641 175.404 176.000 0.075 0.000 1.025 433 Q CA -1.186 54.636 55.803 0.032 0.000 0.772 433 Q CB 1.458 30.138 28.738 -0.097 0.000 1.253 433 Q HN 0.090 nan 8.270 nan 0.000 0.450 434 D N 3.582 124.036 120.400 0.089 0.000 2.583 434 D HA -0.019 4.615 4.640 -0.010 0.000 0.232 434 D C -0.364 175.950 176.300 0.025 0.000 1.128 434 D CA 0.990 55.038 54.000 0.080 0.000 0.859 434 D CB 0.562 41.404 40.800 0.069 0.000 1.169 434 D HN 0.132 nan 8.370 nan 0.000 0.481 435 K N 1.345 121.783 120.400 0.062 0.000 2.464 435 K HA 0.523 4.837 4.320 -0.010 0.000 0.253 435 K C 0.145 176.827 176.600 0.136 0.000 0.933 435 K CA -0.707 55.588 56.287 0.014 0.000 0.801 435 K CB 2.223 34.714 32.500 -0.015 0.000 1.271 435 K HN 0.563 nan 8.250 nan 0.000 0.430 436 T N -2.944 111.620 114.554 0.017 0.000 2.645 436 T HA 0.636 4.980 4.350 -0.010 0.000 0.273 436 T C -0.197 174.343 174.700 -0.267 0.000 0.960 436 T CA -0.671 61.350 62.100 -0.133 0.000 1.051 436 T CB 0.816 69.655 68.868 -0.047 0.000 1.366 436 T HN 0.563 nan 8.240 nan 0.000 0.536 437 A N 1.955 124.623 122.820 -0.254 0.000 2.279 437 A HA 0.038 4.352 4.320 -0.010 0.000 0.316 437 A C 0.780 178.354 177.584 -0.016 0.000 0.864 437 A CA 1.106 53.047 52.037 -0.160 0.000 1.333 437 A CB -1.974 16.995 19.000 -0.052 0.000 0.677 437 A HN 1.550 nan 8.150 nan 0.000 0.316 438 H N 0.252 119.238 119.070 -0.141 0.000 2.630 438 H HA -0.242 4.311 4.556 -0.005 0.000 0.301 438 H C -0.790 174.572 175.328 0.056 0.000 0.887 438 H CA 1.909 57.941 56.048 -0.028 0.000 0.977 438 H CB -1.024 28.728 29.762 -0.017 0.000 1.596 438 H HN 0.854 nan 8.280 nan 0.000 0.320 439 Y N 2.884 123.298 120.300 0.191 0.000 2.364 439 Y HA 0.532 5.076 4.550 -0.009 0.000 0.340 439 Y C -0.588 175.444 175.900 0.220 0.000 0.975 439 Y CA -0.249 57.974 58.100 0.204 0.000 1.089 439 Y CB 1.385 39.962 38.460 0.194 0.000 1.192 439 Y HN 0.392 nan 8.280 nan 0.000 0.454 440 S N 3.096 118.480 115.700 -0.526 0.000 2.638 440 S HA 0.828 5.292 4.470 -0.010 0.000 0.302 440 S C -1.126 173.012 174.600 -0.771 0.000 1.096 440 S CA -0.517 57.421 58.200 -0.436 0.000 0.953 440 S CB 2.045 65.170 63.200 -0.125 0.000 1.107 440 S HN 0.807 nan 8.310 nan 0.000 0.503 441 T N 0.469 114.738 114.554 -0.476 0.000 2.774 441 T HA 0.460 4.804 4.350 -0.010 0.000 0.325 441 T C -2.236 172.294 174.700 -0.284 0.000 1.753 441 T CA -0.350 61.535 62.100 -0.358 0.000 1.024 441 T CB 0.791 69.473 68.868 -0.310 0.000 1.628 441 T HN 0.369 nan 8.240 nan 0.000 0.497 442 V N 3.258 123.043 119.914 -0.216 0.000 2.569 442 V HA 0.576 4.690 4.120 -0.010 0.000 0.301 442 V C -0.556 175.404 176.094 -0.224 0.000 1.044 442 V CA -0.698 61.471 62.300 -0.218 0.000 0.874 442 V CB 1.613 33.349 31.823 -0.145 0.000 1.002 442 V HN 0.738 nan 8.190 nan 0.000 0.424 443 I N 7.419 127.788 120.570 -0.335 0.000 2.328 443 I HA 0.419 4.583 4.170 -0.010 0.000 0.287 443 I C -2.458 173.479 176.117 -0.300 0.000 1.012 443 I CA -1.892 59.199 61.300 -0.348 0.000 1.195 443 I CB 2.209 39.845 38.000 -0.606 0.000 1.350 443 I HN 0.409 nan 8.210 nan 0.000 0.464 444 P HA 0.470 nan 4.420 nan 0.000 0.286 444 P C -1.115 176.036 177.300 -0.249 0.000 1.261 444 P CA -0.453 62.536 63.100 -0.184 0.000 0.821 444 P CB 1.220 32.865 31.700 -0.092 0.000 1.013 445 L N 1.655 122.718 121.223 -0.267 0.000 2.386 445 L HA 0.430 4.764 4.340 -0.010 0.000 0.271 445 L C 0.531 177.304 176.870 -0.163 0.000 0.993 445 L CA -1.124 53.523 54.840 -0.322 0.000 0.819 445 L CB 1.652 43.393 42.059 -0.530 0.000 1.294 445 L HN 0.189 nan 8.230 nan 0.000 0.414 446 E N 1.099 121.242 120.200 -0.096 0.000 2.418 446 E HA 0.047 4.390 4.350 -0.010 0.000 0.261 446 E C 0.782 177.317 176.600 -0.108 0.000 1.070 446 E CA 0.250 56.605 56.400 -0.075 0.000 0.931 446 E CB 1.242 30.902 29.700 -0.066 0.000 0.954 446 E HN 0.704 nan 8.360 nan 0.000 0.439 447 A N 3.292 126.069 122.820 -0.071 0.000 2.186 447 A HA -0.182 4.132 4.320 -0.010 0.000 0.219 447 A C 1.005 178.502 177.584 -0.145 0.000 1.159 447 A CA 1.233 53.270 52.037 0.001 0.000 0.680 447 A CB -0.538 18.570 19.000 0.180 0.000 0.787 447 A HN 0.549 nan 8.150 nan 0.000 0.467 448 N N -0.045 118.388 118.700 -0.446 0.000 2.453 448 N HA 0.373 5.107 4.740 -0.010 0.000 0.270 448 N C -0.197 175.132 175.510 -0.301 0.000 1.195 448 N CA 0.474 53.108 53.050 -0.694 0.000 0.902 448 N CB 0.053 37.721 38.487 -1.365 0.000 1.186 448 N HN 0.218 nan 8.380 nan 0.000 0.510 449 A N 0.974 123.703 122.820 -0.151 0.000 2.289 449 A HA 0.711 5.025 4.320 -0.010 0.000 0.298 449 A C -0.015 177.582 177.584 0.022 0.000 1.208 449 A CA -0.494 51.550 52.037 0.011 0.000 0.845 449 A CB 0.706 19.646 19.000 -0.101 0.000 1.125 449 A HN 0.348 nan 8.150 nan 0.000 0.517 450 R N 0.822 121.385 120.500 0.104 0.000 2.930 450 R HA 0.515 4.849 4.340 -0.010 0.000 0.257 450 R C -0.285 176.114 176.300 0.165 0.000 1.107 450 R CA -0.594 55.561 56.100 0.092 0.000 0.999 450 R CB 0.587 30.916 30.300 0.049 0.000 1.209 450 R HN 0.854 nan 8.270 nan 0.000 0.486 451 N N 0.063 118.848 118.700 0.142 0.000 2.688 451 N HA -0.208 4.526 4.740 -0.010 0.000 0.258 451 N C -1.030 174.615 175.510 0.226 0.000 1.016 451 N CA 0.237 53.388 53.050 0.169 0.000 0.747 451 N CB -1.280 37.299 38.487 0.153 0.000 0.895 451 N HN 0.367 nan 8.380 nan 0.000 0.543 452 I N 1.120 121.809 120.570 0.199 0.000 2.396 452 I HA 0.151 4.315 4.170 -0.010 0.000 0.289 452 I C 0.926 177.140 176.117 0.162 0.000 1.056 452 I CA -0.269 61.155 61.300 0.207 0.000 1.365 452 I CB 0.469 38.526 38.000 0.095 0.000 1.407 452 I HN 0.230 nan 8.210 nan 0.000 0.509 453 R N 6.985 127.588 120.500 0.172 0.000 2.599 453 R HA 0.816 5.149 4.340 -0.010 0.000 0.295 453 R C -1.459 174.873 176.300 0.052 0.000 0.963 453 R CA -0.790 55.346 56.100 0.060 0.000 0.883 453 R CB 1.932 32.252 30.300 0.033 0.000 1.171 453 R HN 0.507 nan 8.270 nan 0.000 0.450 454 I N 2.183 122.742 120.570 -0.018 0.000 2.466 454 I HA 0.429 4.593 4.170 -0.010 0.000 0.289 454 I C -0.677 175.451 176.117 0.020 0.000 1.026 454 I CA -0.759 60.561 61.300 0.033 0.000 1.078 454 I CB 2.190 40.196 38.000 0.010 0.000 1.249 454 I HN 0.666 nan 8.210 nan 0.000 0.429 455 K N 4.970 125.448 120.400 0.131 0.000 2.502 455 K HA 0.892 5.206 4.320 -0.010 0.000 0.257 455 K C -1.905 174.819 176.600 0.207 0.000 0.938 455 K CA -0.539 55.818 56.287 0.117 0.000 0.819 455 K CB 2.643 35.212 32.500 0.116 0.000 1.333 455 K HN 0.713 nan 8.250 nan 0.000 0.434 456 A N 3.279 126.111 122.820 0.020 0.000 2.398 456 A HA 0.698 5.012 4.320 -0.010 0.000 0.301 456 A C -1.395 176.083 177.584 -0.176 0.000 1.041 456 A CA -0.760 51.141 52.037 -0.226 0.000 0.711 456 A CB 1.584 20.211 19.000 -0.621 0.000 1.240 456 A HN 0.734 nan 8.150 nan 0.000 0.420 457 R N 0.917 121.358 120.500 -0.098 0.000 2.637 457 R HA 0.472 4.806 4.340 -0.010 0.000 0.291 457 R C -0.493 175.716 176.300 -0.150 0.000 0.963 457 R CA -0.511 55.519 56.100 -0.118 0.000 0.901 457 R CB 1.506 31.725 30.300 -0.136 0.000 1.160 457 R HN 0.768 nan 8.270 nan 0.000 0.457 458 E N 2.663 122.698 120.200 -0.275 0.000 2.283 458 E HA 0.103 4.447 4.350 -0.010 0.000 0.278 458 E C -0.805 175.412 176.600 -0.638 0.000 1.027 458 E CA -0.337 55.807 56.400 -0.427 0.000 0.843 458 E CB 0.894 30.216 29.700 -0.630 0.000 1.062 458 E HN 0.679 nan 8.360 nan 0.000 0.401 459 C N 4.526 123.347 119.300 -0.798 0.000 2.400 459 C HA 0.328 4.782 4.460 -0.010 0.000 0.457 459 C C 0.085 174.538 174.990 -0.895 0.000 1.020 459 C CA -0.449 57.668 59.018 -1.501 0.000 1.258 459 C CB -1.486 25.535 27.740 -1.197 0.000 1.532 459 C HN 0.371 nan 8.230 nan 0.000 0.537 460 T N 1.897 116.006 114.554 -0.741 0.000 3.008 460 T HA 0.693 5.037 4.350 -0.010 0.000 0.328 460 T C 0.198 174.893 174.700 -0.007 0.000 1.020 460 T CA 0.079 62.022 62.100 -0.262 0.000 1.043 460 T CB 1.124 69.876 68.868 -0.194 0.000 1.010 460 T HN 0.998 nan 8.240 nan 0.000 0.466 461 G N 1.512 110.437 108.800 0.209 0.000 2.369 461 G HA2 0.248 4.202 3.960 -0.010 0.000 0.293 461 G HA3 0.248 4.202 3.960 -0.010 0.000 0.293 461 G C -0.018 175.197 174.900 0.525 0.000 1.301 461 G CA -0.579 44.748 45.100 0.378 0.000 0.913 461 G HN 0.514 nan 8.290 nan 0.000 0.540 462 L N 0.414 121.827 121.223 0.317 0.000 1.955 462 L HA 0.507 4.841 4.340 -0.010 0.000 0.213 462 L C 1.571 178.611 176.870 0.283 0.000 1.072 462 L CA 3.907 58.879 54.840 0.220 0.000 0.755 462 L CB -0.823 41.228 42.059 -0.013 0.000 0.888 462 L HN 2.014 nan 8.230 nan 0.000 0.432 463 A N -4.062 118.808 122.820 0.082 0.000 2.529 463 A HA 0.209 4.523 4.320 -0.010 0.000 0.296 463 A C 0.349 177.007 177.584 -1.545 0.000 1.205 463 A CA 0.020 51.761 52.037 -0.493 0.000 0.671 463 A CB -1.013 17.959 19.000 -0.048 0.000 1.301 463 A HN 0.421 nan 8.150 nan 0.000 0.450 464 W N 1.237 121.503 121.300 -1.723 0.000 2.290 464 W HA -0.228 4.425 4.660 -0.011 0.000 0.323 464 W C 1.379 177.392 176.519 -0.843 0.000 1.260 464 W CA 2.756 59.325 57.345 -1.294 0.000 1.266 464 W CB -0.005 29.022 29.460 -0.721 0.000 1.149 464 W HN 0.834 nan 8.180 nan 0.000 0.482 465 E N -0.991 118.656 120.200 -0.922 0.000 2.515 465 E HA -0.182 4.162 4.350 -0.010 0.000 0.201 465 E C 1.129 176.920 176.600 -1.350 0.000 1.071 465 E CA 0.935 56.612 56.400 -1.204 0.000 0.880 465 E CB -1.152 27.683 29.700 -1.442 0.000 0.828 465 E HN 0.459 nan 8.360 nan 0.000 0.540 466 W N -0.077 120.966 121.300 -0.429 0.000 2.407 466 W HA 0.215 4.869 4.660 -0.010 0.000 0.370 466 W C -0.566 175.899 176.519 -0.088 0.000 0.928 466 W CA -1.047 56.154 57.345 -0.239 0.000 2.005 466 W CB -0.104 29.255 29.460 -0.168 0.000 1.171 466 W HN -0.054 nan 8.180 nan 0.000 0.572 467 W N 2.406 123.608 121.300 -0.164 0.000 2.578 467 W HA 0.416 5.071 4.660 -0.009 0.000 0.346 467 W C 1.029 177.393 176.519 -0.259 0.000 1.075 467 W CA -2.014 55.221 57.345 -0.183 0.000 1.233 467 W CB 0.552 29.885 29.460 -0.211 0.000 1.358 467 W HN -0.214 nan 8.180 nan 0.000 0.574 468 R N 1.800 122.312 120.500 0.021 0.000 2.679 468 R HA 0.138 4.471 4.340 -0.010 0.000 0.269 468 R C -0.732 175.475 176.300 -0.154 0.000 1.076 468 R CA -0.116 55.928 56.100 -0.094 0.000 1.160 468 R CB 0.513 30.734 30.300 -0.131 0.000 1.054 468 R HN 0.249 nan 8.270 nan 0.000 0.507 469 D N 2.032 122.339 120.400 -0.155 0.000 2.225 469 D HA 0.157 4.791 4.640 -0.010 0.000 0.248 469 D C 0.621 176.816 176.300 -0.174 0.000 1.096 469 D CA -0.514 53.389 54.000 -0.162 0.000 0.863 469 D CB 2.098 42.831 40.800 -0.113 0.000 1.156 469 D HN 0.343 nan 8.370 nan 0.000 0.450 470 V N 2.551 122.344 119.914 -0.202 0.000 3.125 470 V HA 0.243 4.357 4.120 -0.010 0.000 0.249 470 V C 0.829 176.803 176.094 -0.200 0.000 1.113 470 V CA 0.330 62.489 62.300 -0.235 0.000 1.106 470 V CB 0.194 31.855 31.823 -0.270 0.000 0.768 470 V HN 0.498 nan 8.190 nan 0.000 0.468 471 I N -0.602 119.878 120.570 -0.149 0.000 2.743 471 I HA 0.455 4.619 4.170 -0.010 0.000 0.292 471 I C -1.324 174.752 176.117 -0.068 0.000 1.343 471 I CA -0.131 61.109 61.300 -0.099 0.000 1.038 471 I CB 2.221 40.171 38.000 -0.082 0.000 1.311 471 I HN -0.040 nan 8.210 nan 0.000 0.426 472 S N 6.680 122.349 115.700 -0.051 0.000 2.461 472 S HA 0.429 4.893 4.470 -0.010 0.000 0.216 472 S C -1.318 173.215 174.600 -0.112 0.000 1.201 472 S CA -0.600 57.547 58.200 -0.088 0.000 1.171 472 S CB 0.482 63.684 63.200 0.002 0.000 1.169 472 S HN 0.573 nan 8.310 nan 0.000 0.456 473 E N 3.160 123.249 120.200 -0.185 0.000 2.166 473 E HA 0.376 4.720 4.350 -0.010 0.000 0.275 473 E C -1.290 175.158 176.600 -0.254 0.000 0.941 473 E CA -0.358 55.985 56.400 -0.095 0.000 0.784 473 E CB 1.317 31.022 29.700 0.007 0.000 1.115 473 E HN 0.645 nan 8.360 nan 0.000 0.399 474 Y N 0.179 120.533 120.300 0.090 0.000 2.446 474 Y HA 0.146 4.691 4.550 -0.009 0.000 0.338 474 Y C 0.566 176.522 175.900 0.093 0.000 1.055 474 Y CA -0.803 57.352 58.100 0.093 0.000 1.101 474 Y CB 1.120 39.625 38.460 0.074 0.000 1.221 474 Y HN 0.431 nan 8.280 nan 0.000 0.460 475 D N 1.022 121.565 120.400 0.239 0.000 2.735 475 D HA -0.153 4.481 4.640 -0.010 0.000 0.235 475 D C -0.960 175.428 176.300 0.147 0.000 1.175 475 D CA 0.396 54.501 54.000 0.175 0.000 0.683 475 D CB -0.404 40.489 40.800 0.155 0.000 1.008 475 D HN 0.198 nan 8.370 nan 0.000 0.416 476 V N 2.243 122.243 119.914 0.143 0.000 2.614 476 V HA 0.222 4.336 4.120 -0.010 0.000 0.291 476 V C -1.396 174.784 176.094 0.144 0.000 1.049 476 V CA -0.838 61.561 62.300 0.165 0.000 1.038 476 V CB 1.353 33.266 31.823 0.151 0.000 0.980 476 V HN 0.169 nan 8.190 nan 0.000 0.481 477 P HA 0.166 nan 4.420 nan 0.000 0.282 477 P C -0.502 176.875 177.300 0.128 0.000 1.262 477 P CA -0.547 62.609 63.100 0.093 0.000 0.773 477 P CB 1.054 32.750 31.700 -0.008 0.000 0.879 478 L N 4.972 126.252 121.223 0.094 0.000 2.615 478 L HA 0.158 4.492 4.340 -0.010 0.000 0.271 478 L C 0.153 177.081 176.870 0.097 0.000 1.183 478 L CA 1.465 56.346 54.840 0.069 0.000 0.933 478 L CB -0.570 41.519 42.059 0.050 0.000 1.199 478 L HN 0.598 nan 8.230 nan 0.000 0.487 479 T N 0.427 115.036 114.554 0.092 0.000 2.804 479 T HA 0.398 4.742 4.350 -0.010 0.000 0.290 479 T C 0.854 175.582 174.700 0.046 0.000 1.099 479 T CA -0.782 61.377 62.100 0.098 0.000 1.011 479 T CB 0.840 69.819 68.868 0.185 0.000 1.291 479 T HN 0.437 nan 8.240 nan 0.000 0.523 480 N N 1.221 119.945 118.700 0.040 0.000 2.104 480 N HA -0.038 4.696 4.740 -0.010 0.000 0.190 480 N C -0.181 175.315 175.510 -0.023 0.000 1.024 480 N CA 1.111 54.166 53.050 0.007 0.000 0.853 480 N CB -0.311 38.183 38.487 0.011 0.000 1.008 480 N HN 0.530 nan 8.380 nan 0.000 0.424 481 N N 0.146 118.837 118.700 -0.016 0.000 2.500 481 N HA 0.295 5.029 4.740 -0.010 0.000 0.291 481 N C -1.129 174.316 175.510 -0.109 0.000 1.092 481 N CA -0.252 52.759 53.050 -0.065 0.000 0.890 481 N CB 2.046 40.499 38.487 -0.056 0.000 1.466 481 N HN -0.032 nan 8.380 nan 0.000 0.507 482 I N 2.196 122.657 120.570 -0.182 0.000 2.306 482 I HA 0.219 4.383 4.170 -0.010 0.000 0.288 482 I C -0.232 175.703 176.117 -0.303 0.000 1.036 482 I CA -0.509 60.590 61.300 -0.334 0.000 1.221 482 I CB 0.316 38.150 38.000 -0.276 0.000 1.385 482 I HN 0.202 nan 8.210 nan 0.000 0.472 483 N N 5.916 124.428 118.700 -0.314 0.000 2.469 483 N HA 0.316 5.050 4.740 -0.010 0.000 0.239 483 N C -0.832 174.581 175.510 -0.163 0.000 1.053 483 N CA -0.353 52.579 53.050 -0.196 0.000 0.937 483 N CB 1.557 39.966 38.487 -0.129 0.000 1.163 483 N HN 0.228 nan 8.380 nan 0.000 0.509 484 V N 1.876 121.712 119.914 -0.130 0.000 2.483 484 V HA 0.605 4.719 4.120 -0.010 0.000 0.295 484 V C -0.267 175.843 176.094 0.027 0.000 1.035 484 V CA -0.425 61.843 62.300 -0.054 0.000 0.896 484 V CB 1.406 33.196 31.823 -0.055 0.000 0.986 484 V HN 0.782 nan 8.190 nan 0.000 0.447 485 S N 5.401 121.164 115.700 0.105 0.000 2.603 485 S HA 0.693 5.157 4.470 -0.010 0.000 0.274 485 S C -0.930 173.789 174.600 0.197 0.000 1.168 485 S CA -0.789 57.526 58.200 0.191 0.000 0.963 485 S CB 1.386 64.723 63.200 0.229 0.000 1.078 485 S HN 0.800 nan 8.310 nan 0.000 0.477 486 I N 0.134 120.801 120.570 0.163 0.000 2.607 486 I HA 1.046 5.210 4.170 -0.010 0.000 0.305 486 I C -0.613 175.624 176.117 0.200 0.000 0.995 486 I CA -0.838 60.432 61.300 -0.050 0.000 1.148 486 I CB 1.343 39.268 38.000 -0.126 0.000 1.323 486 I HN 0.969 nan 8.210 nan 0.000 0.461 487 W N 2.807 124.193 121.300 0.143 0.000 3.056 487 W HA 0.870 5.524 4.660 -0.010 0.000 0.426 487 W C -0.087 176.593 176.519 0.269 0.000 1.023 487 W CA -0.257 57.172 57.345 0.139 0.000 1.259 487 W CB -0.619 28.891 29.460 0.084 0.000 1.446 487 W HN 1.098 nan 8.180 nan 0.000 0.629 488 G N 0.347 109.555 108.800 0.680 0.000 2.615 488 G HA2 0.366 4.320 3.960 -0.010 0.000 0.218 488 G HA3 0.366 4.320 3.960 -0.010 0.000 0.218 488 G C -0.200 175.005 174.900 0.508 0.000 1.339 488 G CA 0.646 46.078 45.100 0.552 0.000 0.884 488 G HN 1.766 nan 8.290 nan 0.000 0.559 489 T N -4.194 110.604 114.554 0.407 0.000 2.927 489 T HA 0.687 5.031 4.350 -0.010 0.000 0.286 489 T C 1.500 176.286 174.700 0.145 0.000 1.040 489 T CA 0.812 63.121 62.100 0.349 0.000 1.010 489 T CB 1.459 70.486 68.868 0.264 0.000 1.177 489 T HN 1.071 nan 8.240 nan 0.000 0.546 490 T N 0.907 115.502 114.554 0.068 0.000 2.720 490 T HA -0.055 4.289 4.350 -0.010 0.000 0.268 490 T C 1.840 176.398 174.700 -0.237 0.000 1.037 490 T CA 1.497 63.484 62.100 -0.188 0.000 1.144 490 T CB -0.521 68.290 68.868 -0.095 0.000 0.864 490 T HN 0.467 nan 8.240 nan 0.000 0.444 491 L N -1.227 119.890 121.223 -0.176 0.000 2.179 491 L HA 0.062 4.396 4.340 -0.010 0.000 0.208 491 L C 0.285 176.746 176.870 -0.681 0.000 1.096 491 L CA 0.984 55.579 54.840 -0.408 0.000 0.779 491 L CB -0.025 41.797 42.059 -0.394 0.000 0.922 491 L HN 0.305 nan 8.230 nan 0.000 0.443 492 Y N -0.773 119.515 120.300 -0.020 0.000 2.658 492 Y HA 0.333 4.876 4.550 -0.011 0.000 0.362 492 Y C -2.352 173.556 175.900 0.013 0.000 1.017 492 Y CA -2.643 55.459 58.100 0.004 0.000 1.134 492 Y CB 0.130 38.622 38.460 0.053 0.000 1.144 492 Y HN -0.053 nan 8.280 nan 0.000 0.655 493 P HA 0.373 nan 4.420 nan 0.000 0.276 493 P C 0.382 177.585 177.300 -0.162 0.000 1.244 493 P CA -0.068 62.972 63.100 -0.100 0.000 0.801 493 P CB 1.489 32.960 31.700 -0.381 0.000 1.006 494 G N -0.472 108.039 108.800 -0.482 0.000 2.733 494 G HA2 0.704 4.658 3.960 -0.010 0.000 0.288 494 G HA3 0.704 4.658 3.960 -0.010 0.000 0.288 494 G C -1.369 172.536 174.900 -1.658 0.000 1.373 494 G CA -0.664 43.819 45.100 -1.028 0.000 0.895 494 G HN 0.726 nan 8.290 nan 0.000 0.479 495 S N -1.579 113.037 115.700 -1.805 0.000 2.622 495 S HA 0.785 5.248 4.470 -0.010 0.000 0.275 495 S C -0.831 173.437 174.600 -0.553 0.000 1.112 495 S CA 0.220 57.671 58.200 -1.248 0.000 0.837 495 S CB 1.223 64.110 63.200 -0.521 0.000 1.082 495 S HN 2.317 nan 8.310 nan 0.000 0.456 496 S N 1.005 116.664 115.700 -0.069 0.000 2.547 496 S HA 0.792 5.256 4.470 -0.010 0.000 0.270 496 S C -1.391 173.267 174.600 0.097 0.000 1.150 496 S CA -0.848 57.456 58.200 0.173 0.000 0.850 496 S CB 1.357 64.825 63.200 0.446 0.000 1.118 496 S HN 1.583 nan 8.310 nan 0.000 0.461 497 I N 1.509 122.116 120.570 0.061 0.000 2.499 497 I HA 0.669 4.833 4.170 -0.010 0.000 0.288 497 I C -1.118 174.955 176.117 -0.072 0.000 1.048 497 I CA 0.109 61.381 61.300 -0.047 0.000 1.062 497 I CB 1.989 39.957 38.000 -0.053 0.000 1.238 497 I HN 0.882 nan 8.210 nan 0.000 0.426 498 T N 5.263 119.688 114.554 -0.214 0.000 2.907 498 T HA 0.615 4.959 4.350 -0.010 0.000 0.290 498 T C -1.422 173.029 174.700 -0.414 0.000 1.066 498 T CA -0.351 61.670 62.100 -0.131 0.000 1.012 498 T CB 1.364 70.221 68.868 -0.018 0.000 1.184 498 T HN 0.343 nan 8.240 nan 0.000 0.522 499 Y N 0.330 120.634 120.300 0.007 0.000 2.602 499 Y HA 0.688 5.233 4.550 -0.009 0.000 0.342 499 Y C 0.552 176.449 175.900 -0.006 0.000 1.029 499 Y CA -0.932 57.166 58.100 -0.003 0.000 1.080 499 Y CB 1.805 40.266 38.460 0.002 0.000 1.284 499 Y HN 0.493 nan 8.280 nan 0.000 0.485 500 N N 0.000 118.791 118.700 0.151 0.000 1.763 500 N HA 0.000 4.734 4.740 -0.010 0.000 0.220 500 N CA 0.000 53.096 53.050 0.077 0.000 0.885 500 N CB 0.000 38.503 38.487 0.026 0.000 1.341 500 N HN 0.000 nan 8.380 nan 0.000 0.667