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 1wql_1_A DATA FIRST_RESID 19 DATA SEQUENCE NWSDEEIKAL VDEEKGLLDP RIFSDQDLYE IELERVFARS WLLLGHEGHI DATA SEQUENCE PKAGDYLTTY MGEDPVIVVR QKDRSIKVFL NQCRHRGMRI ERSDFGNAKS DATA SEQUENCE FTCTYHGWAY DTAGNLVNVP YEKEAFcDXX XXXcGFDKAD WGPLQARVDT DATA SEQUENCE YKGLIFANWD TEAPDLKTYL SDATPYMDVM LDRTEAVTQV ITGMQKTVIP DATA SEQUENCE CNWKFAAEQF CSDMYHAGTM AHLSGVLSSL PPEMDLSQVK LPSSGNQFRA DATA SEQUENCE KWGGHGTGWF NDDFALLQAI MGPKVVDYWT KGPAAERAKE RLGKVLPADR DATA SEQUENCE MVAQHMTIFP TCSFLPGINT VRTWHPRGPN EIEVWSFIVV DADAPEDIKE DATA SEQUENCE EYRRKNIFTF NQGGTYEQDD GENWVEVQRG LRGYKARSRP LCAQMGAGVP DATA SEQUENCE NKNNPEFPGK TSYVYSEEAA RGFYHHWSRM MSEPSWDTLK S 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 19 N HA 0.000 nan 4.740 nan 0.000 0.220 19 N C 0.000 175.475 175.510 -0.059 0.000 1.280 19 N CA 0.000 53.044 53.050 -0.011 0.000 0.885 19 N CB 0.000 38.556 38.487 0.114 0.000 1.341 20 W N 2.501 123.802 121.300 0.001 0.000 2.335 20 W HA 0.353 5.013 4.660 0.001 0.000 0.306 20 W C 0.703 177.205 176.519 -0.028 0.000 1.216 20 W CA -0.169 57.171 57.345 -0.009 0.000 1.237 20 W CB 0.796 30.250 29.460 -0.009 0.000 1.243 20 W HN 0.286 nan 8.180 nan 0.000 0.493 21 S N 1.425 117.227 115.700 0.170 0.000 2.617 21 S HA 0.129 4.600 4.470 0.001 0.000 0.269 21 S C 0.823 175.478 174.600 0.093 0.000 1.292 21 S CA -0.609 57.644 58.200 0.090 0.000 1.010 21 S CB 1.445 64.667 63.200 0.037 0.000 0.944 21 S HN 0.519 nan 8.310 nan 0.000 0.536 22 D N 1.432 121.848 120.400 0.026 0.000 2.149 22 D HA -0.099 4.542 4.640 0.001 0.000 0.198 22 D C 1.652 177.951 176.300 -0.003 0.000 0.990 22 D CA 1.513 55.502 54.000 -0.018 0.000 0.839 22 D CB -0.273 40.495 40.800 -0.053 0.000 0.948 22 D HN 0.703 nan 8.370 nan 0.000 0.460 23 E N 1.029 121.238 120.200 0.016 0.000 2.077 23 E HA -0.140 4.211 4.350 0.001 0.000 0.193 23 E C 2.040 178.675 176.600 0.058 0.000 0.989 23 E CA 0.851 57.264 56.400 0.022 0.000 0.800 23 E CB -0.263 29.447 29.700 0.016 0.000 0.746 23 E HN 0.451 nan 8.360 nan 0.000 0.452 24 E N 0.155 120.417 120.200 0.102 0.000 2.106 24 E HA -0.126 4.224 4.350 0.001 0.000 0.192 24 E C 2.140 178.904 176.600 0.272 0.000 0.984 24 E CA 0.802 57.312 56.400 0.184 0.000 0.806 24 E CB -0.163 29.656 29.700 0.199 0.000 0.750 24 E HN 0.256 nan 8.360 nan 0.000 0.458 25 I N 1.121 121.822 120.570 0.219 0.000 2.142 25 I HA -0.268 3.903 4.170 0.001 0.000 0.240 25 I C 2.472 178.596 176.117 0.012 0.000 1.078 25 I CA 1.011 62.349 61.300 0.063 0.000 1.343 25 I CB -0.166 37.772 38.000 -0.104 0.000 1.046 25 I HN -0.018 nan 8.210 nan 0.000 0.405 26 K N 1.692 122.084 120.400 -0.014 0.000 2.152 26 K HA -0.130 4.190 4.320 0.001 0.000 0.206 26 K C 1.870 178.496 176.600 0.043 0.000 1.048 26 K CA 1.687 57.963 56.287 -0.018 0.000 0.933 26 K CB -0.387 32.094 32.500 -0.032 0.000 0.721 26 K HN 0.322 nan 8.250 nan 0.000 0.447 27 A N 0.073 122.933 122.820 0.067 0.000 2.168 27 A HA 0.029 4.350 4.320 0.001 0.000 0.215 27 A C 1.851 179.486 177.584 0.084 0.000 1.152 27 A CA 0.725 52.806 52.037 0.073 0.000 0.716 27 A CB -0.521 18.524 19.000 0.075 0.000 0.794 27 A HN 0.315 nan 8.150 nan 0.000 0.465 28 L N -0.772 120.516 121.223 0.108 0.000 2.362 28 L HA -0.017 4.324 4.340 0.001 0.000 0.219 28 L C -0.143 176.746 176.870 0.031 0.000 1.134 28 L CA 0.382 55.275 54.840 0.087 0.000 0.807 28 L CB -0.125 42.000 42.059 0.109 0.000 0.927 28 L HN 0.138 nan 8.230 nan 0.000 0.447 29 V N -0.459 119.495 119.914 0.066 0.000 2.483 29 V HA 0.231 4.351 4.120 0.001 0.000 0.297 29 V C -0.842 175.288 176.094 0.059 0.000 1.027 29 V CA -0.776 61.553 62.300 0.049 0.000 0.855 29 V CB 2.113 34.014 31.823 0.131 0.000 0.995 29 V HN -0.063 nan 8.190 nan 0.000 0.424 30 D N 3.797 124.213 120.400 0.027 0.000 2.485 30 D HA 0.149 4.790 4.640 0.001 0.000 0.229 30 D C 1.015 177.324 176.300 0.016 0.000 1.101 30 D CA -0.206 53.807 54.000 0.021 0.000 0.906 30 D CB 1.353 42.155 40.800 0.004 0.000 1.019 30 D HN 0.621 nan 8.370 nan 0.000 0.516 31 E N 3.070 123.281 120.200 0.019 0.000 2.153 31 E HA -0.189 4.162 4.350 0.001 0.000 0.194 31 E C 0.762 177.326 176.600 -0.061 0.000 0.988 31 E CA 1.185 57.566 56.400 -0.032 0.000 0.811 31 E CB 0.463 30.049 29.700 -0.191 0.000 0.746 31 E HN 0.647 nan 8.360 nan 0.000 0.466 32 E N 0.101 120.267 120.200 -0.056 0.000 2.016 32 E HA -0.097 4.254 4.350 0.001 0.000 0.190 32 E C 2.194 178.776 176.600 -0.030 0.000 0.985 32 E CA 0.843 57.214 56.400 -0.049 0.000 0.802 32 E CB -0.019 29.656 29.700 -0.042 0.000 0.762 32 E HN 0.142 nan 8.360 nan 0.000 0.448 33 K N -0.246 120.142 120.400 -0.020 0.000 2.296 33 K HA 0.048 4.369 4.320 0.001 0.000 0.200 33 K C 0.646 177.237 176.600 -0.014 0.000 1.048 33 K CA 0.559 56.837 56.287 -0.016 0.000 0.966 33 K CB 0.431 32.923 32.500 -0.012 0.000 0.754 33 K HN 0.245 nan 8.250 nan 0.000 0.466 34 G N 2.005 110.798 108.800 -0.011 0.000 2.545 34 G HA2 -0.213 3.748 3.960 0.001 0.000 0.279 34 G HA3 -0.213 3.748 3.960 0.001 0.000 0.279 34 G C -0.556 174.334 174.900 -0.017 0.000 1.131 34 G CA -0.374 44.722 45.100 -0.006 0.000 1.100 34 G HN 0.111 nan 8.290 nan 0.000 0.525 35 L N 0.321 121.529 121.223 -0.025 0.000 2.385 35 L HA 0.688 5.029 4.340 0.001 0.000 0.273 35 L C 0.305 177.129 176.870 -0.077 0.000 0.990 35 L CA -1.014 53.801 54.840 -0.041 0.000 0.821 35 L CB 1.968 44.012 42.059 -0.025 0.000 1.279 35 L HN 0.164 nan 8.230 nan 0.000 0.412 36 L N 2.462 123.616 121.223 -0.115 0.000 2.333 36 L HA 0.430 4.770 4.340 0.001 0.000 0.280 36 L C -0.340 176.451 176.870 -0.133 0.000 1.004 36 L CA -0.603 54.114 54.840 -0.205 0.000 0.820 36 L CB 1.993 43.840 42.059 -0.355 0.000 1.247 36 L HN 0.533 nan 8.230 nan 0.000 0.416 37 D N 4.923 125.238 120.400 -0.142 0.000 2.343 37 D HA 0.121 4.761 4.640 0.001 0.000 0.255 37 D C -1.744 174.497 176.300 -0.098 0.000 1.187 37 D CA -1.553 52.401 54.000 -0.076 0.000 0.875 37 D CB 2.062 42.845 40.800 -0.029 0.000 1.136 37 D HN 0.245 nan 8.370 nan 0.000 0.469 38 P HA -0.126 nan 4.420 nan 0.000 0.218 38 P C 1.105 178.468 177.300 0.104 0.000 1.146 38 P CA 1.027 64.215 63.100 0.148 0.000 0.813 38 P CB 0.210 31.975 31.700 0.107 0.000 0.778 39 R N -0.102 120.410 120.500 0.020 0.000 2.200 39 R HA -0.096 4.245 4.340 0.001 0.000 0.234 39 R C 2.302 178.539 176.300 -0.105 0.000 1.127 39 R CA 1.218 57.336 56.100 0.030 0.000 0.989 39 R CB -1.050 29.326 30.300 0.125 0.000 0.869 39 R HN 0.365 nan 8.270 nan 0.000 0.459 40 I N -2.487 117.875 120.570 -0.347 0.000 2.567 40 I HA -0.169 4.002 4.170 0.001 0.000 0.257 40 I C 0.941 176.662 176.117 -0.660 0.000 1.184 40 I CA 1.435 62.372 61.300 -0.606 0.000 1.451 40 I CB -0.253 37.059 38.000 -1.147 0.000 1.089 40 I HN -0.070 nan 8.210 nan 0.000 0.441 41 F N 1.491 121.269 119.950 -0.287 0.000 2.754 41 F HA 0.111 4.639 4.527 0.001 0.000 0.297 41 F C 2.384 178.136 175.800 -0.080 0.000 1.122 41 F CA 0.669 58.491 58.000 -0.297 0.000 1.400 41 F CB -0.082 38.699 39.000 -0.365 0.000 1.117 41 F HN 0.245 nan 8.300 nan 0.000 0.587 42 S N -2.509 113.268 115.700 0.127 0.000 2.593 42 S HA 0.094 4.565 4.470 0.001 0.000 0.235 42 S C 0.215 174.887 174.600 0.119 0.000 1.059 42 S CA -0.423 57.855 58.200 0.131 0.000 0.953 42 S CB -0.396 62.887 63.200 0.139 0.000 0.897 42 S HN 0.136 nan 8.310 nan 0.000 0.507 43 D N 1.928 122.395 120.400 0.112 0.000 2.434 43 D HA 0.185 4.826 4.640 0.001 0.000 0.252 43 D C 1.142 177.542 176.300 0.167 0.000 1.185 43 D CA 0.092 54.181 54.000 0.149 0.000 0.886 43 D CB 0.944 41.831 40.800 0.145 0.000 1.148 43 D HN 0.171 nan 8.370 nan 0.000 0.483 44 Q N 2.766 122.671 119.800 0.175 0.000 2.079 44 Q HA -0.164 4.177 4.340 0.001 0.000 0.200 44 Q C 0.887 177.024 176.000 0.228 0.000 0.974 44 Q CA 1.671 57.587 55.803 0.189 0.000 0.840 44 Q CB 0.092 28.915 28.738 0.141 0.000 0.898 44 Q HN 0.606 nan 8.270 nan 0.000 0.430 45 D N -0.245 120.283 120.400 0.214 0.000 2.117 45 D HA -0.143 4.498 4.640 0.001 0.000 0.197 45 D C 1.868 178.222 176.300 0.091 0.000 0.987 45 D CA 1.088 55.209 54.000 0.202 0.000 0.829 45 D CB -0.065 40.939 40.800 0.339 0.000 0.961 45 D HN 0.319 nan 8.370 nan 0.000 0.460 46 L N -0.027 121.181 121.223 -0.025 0.000 2.131 46 L HA -0.197 4.144 4.340 0.001 0.000 0.210 46 L C 2.514 179.423 176.870 0.066 0.000 1.092 46 L CA 0.823 55.570 54.840 -0.156 0.000 0.759 46 L CB -0.433 41.468 42.059 -0.263 0.000 0.903 46 L HN 0.066 nan 8.230 nan 0.000 0.435 47 Y N 1.208 121.559 120.300 0.085 0.000 2.181 47 Y HA -0.305 4.246 4.550 0.001 0.000 0.288 47 Y C 2.580 178.567 175.900 0.145 0.000 1.146 47 Y CA 1.969 60.172 58.100 0.173 0.000 1.164 47 Y CB -0.019 38.538 38.460 0.162 0.000 0.982 47 Y HN 0.124 nan 8.280 nan 0.000 0.515 48 E N 0.605 120.874 120.200 0.115 0.000 2.110 48 E HA -0.182 4.169 4.350 0.001 0.000 0.193 48 E C 1.984 178.552 176.600 -0.053 0.000 0.988 48 E CA 1.918 58.337 56.400 0.030 0.000 0.804 48 E CB -0.545 29.219 29.700 0.107 0.000 0.745 48 E HN 0.660 nan 8.360 nan 0.000 0.458 49 I N 0.408 120.948 120.570 -0.050 0.000 2.315 49 I HA -0.211 3.960 4.170 0.001 0.000 0.248 49 I C 2.179 178.221 176.117 -0.125 0.000 1.117 49 I CA 1.143 62.386 61.300 -0.095 0.000 1.404 49 I CB -0.328 37.589 38.000 -0.139 0.000 1.071 49 I HN 0.164 nan 8.210 nan 0.000 0.419 50 E N 0.978 121.120 120.200 -0.096 0.000 2.085 50 E HA -0.216 4.135 4.350 0.001 0.000 0.194 50 E C 2.352 178.960 176.600 0.013 0.000 0.994 50 E CA 1.187 57.567 56.400 -0.032 0.000 0.801 50 E CB -0.140 29.683 29.700 0.205 0.000 0.743 50 E HN 0.482 nan 8.360 nan 0.000 0.453 51 L N 0.736 121.925 121.223 -0.057 0.000 2.079 51 L HA -0.214 4.127 4.340 0.001 0.000 0.210 51 L C 2.642 179.530 176.870 0.029 0.000 1.081 51 L CA 1.263 56.112 54.840 0.015 0.000 0.752 51 L CB -0.359 41.623 42.059 -0.128 0.000 0.896 51 L HN 0.222 nan 8.230 nan 0.000 0.433 52 E N 0.329 120.509 120.200 -0.033 0.000 2.042 52 E HA -0.127 4.224 4.350 0.001 0.000 0.189 52 E C 2.213 178.777 176.600 -0.060 0.000 0.974 52 E CA 0.582 56.958 56.400 -0.040 0.000 0.806 52 E CB 0.215 29.881 29.700 -0.057 0.000 0.769 52 E HN 0.367 nan 8.360 nan 0.000 0.451 53 R N -0.302 120.125 120.500 -0.122 0.000 2.280 53 R HA 0.086 4.426 4.340 0.001 0.000 0.195 53 R C 1.779 177.955 176.300 -0.206 0.000 0.935 53 R CA 0.125 56.111 56.100 -0.190 0.000 1.033 53 R CB 0.756 30.893 30.300 -0.271 0.000 0.964 53 R HN 0.102 nan 8.270 nan 0.000 0.489 54 V N -0.884 118.919 119.914 -0.185 0.000 2.939 54 V HA 0.014 4.135 4.120 0.001 0.000 0.228 54 V C 1.373 177.325 176.094 -0.237 0.000 1.162 54 V CA 0.724 62.874 62.300 -0.250 0.000 1.222 54 V CB -0.349 31.221 31.823 -0.422 0.000 1.053 54 V HN 0.005 nan 8.190 nan 0.000 0.504 55 F N 1.515 121.427 119.950 -0.064 0.000 2.234 55 F HA 0.012 4.540 4.527 0.002 0.000 0.299 55 F C 2.334 178.179 175.800 0.076 0.000 1.087 55 F CA 1.385 59.359 58.000 -0.044 0.000 1.340 55 F CB -0.712 38.217 39.000 -0.119 0.000 1.031 55 F HN 0.145 nan 8.300 nan 0.000 0.500 56 A N 0.301 123.268 122.820 0.245 0.000 2.235 56 A HA -0.008 4.313 4.320 0.001 0.000 0.208 56 A C 1.808 179.554 177.584 0.270 0.000 1.172 56 A CA 0.738 52.954 52.037 0.299 0.000 0.786 56 A CB -0.583 18.497 19.000 0.133 0.000 0.804 56 A HN 0.475 nan 8.150 nan 0.000 0.479 57 R N -1.501 119.114 120.500 0.192 0.000 2.569 57 R HA 0.313 4.654 4.340 0.001 0.000 0.422 57 R C -0.753 175.696 176.300 0.249 0.000 0.980 57 R CA 0.033 56.277 56.100 0.239 0.000 1.164 57 R CB -0.068 30.434 30.300 0.337 0.000 1.520 57 R HN 0.157 nan 8.270 nan 0.000 0.567 58 S N 0.532 116.310 115.700 0.129 0.000 2.681 58 S HA 0.424 4.895 4.470 0.001 0.000 0.299 58 S C -1.207 173.292 174.600 -0.168 0.000 1.113 58 S CA -0.580 57.713 58.200 0.156 0.000 1.013 58 S CB 0.902 64.265 63.200 0.271 0.000 1.076 58 S HN 0.272 nan 8.310 nan 0.000 0.534 59 W N 2.055 123.179 121.300 -0.293 0.000 2.358 59 W HA 0.510 5.171 4.660 0.001 0.000 0.307 59 W C -0.687 175.949 176.519 0.195 0.000 1.203 59 W CA -0.337 56.872 57.345 -0.226 0.000 1.279 59 W CB 0.216 29.286 29.460 -0.650 0.000 1.264 59 W HN 0.264 nan 8.180 nan 0.000 0.474 60 L N 5.065 126.536 121.223 0.413 0.000 2.329 60 L HA 0.435 4.776 4.340 0.001 0.000 0.279 60 L C -0.159 176.875 176.870 0.272 0.000 1.014 60 L CA -1.484 53.575 54.840 0.366 0.000 0.814 60 L CB 1.095 43.263 42.059 0.181 0.000 1.257 60 L HN 0.178 nan 8.230 nan 0.000 0.424 61 L N 3.210 124.488 121.223 0.091 0.000 2.410 61 L HA 0.142 4.483 4.340 0.001 0.000 0.273 61 L C 0.333 177.143 176.870 -0.101 0.000 1.144 61 L CA 0.733 55.386 54.840 -0.312 0.000 0.863 61 L CB 0.438 42.374 42.059 -0.204 0.000 1.140 61 L HN 0.595 nan 8.230 nan 0.000 0.463 62 L N 4.678 125.827 121.223 -0.124 0.000 2.537 62 L HA 0.532 4.873 4.340 0.001 0.000 0.224 62 L C 1.040 177.915 176.870 0.009 0.000 1.065 62 L CA 0.412 55.238 54.840 -0.024 0.000 0.860 62 L CB -0.034 41.996 42.059 -0.048 0.000 1.086 62 L HN 0.884 nan 8.230 nan 0.000 0.482 63 G N -1.650 107.143 108.800 -0.012 0.000 2.398 63 G HA2 0.071 4.032 3.960 0.001 0.000 0.251 63 G HA3 0.071 4.032 3.960 0.001 0.000 0.251 63 G C -1.942 172.954 174.900 -0.006 0.000 1.277 63 G CA -0.614 44.472 45.100 -0.022 0.000 0.927 63 G HN -0.018 nan 8.290 nan 0.000 0.477 64 H N 0.518 119.506 119.070 -0.136 0.000 2.747 64 H HA 0.488 5.044 4.556 0.001 0.000 0.371 64 H C 0.944 176.147 175.328 -0.207 0.000 1.161 64 H CA -0.155 55.732 56.048 -0.268 0.000 1.167 64 H CB 2.278 31.726 29.762 -0.523 0.000 1.732 64 H HN 0.615 nan 8.280 nan 0.000 0.544 65 E N 2.150 122.227 120.200 -0.205 0.000 2.209 65 E HA -0.124 4.227 4.350 0.001 0.000 0.196 65 E C 1.557 178.202 176.600 0.075 0.000 0.993 65 E CA 1.140 57.510 56.400 -0.051 0.000 0.819 65 E CB -0.020 29.598 29.700 -0.136 0.000 0.745 65 E HN 0.818 nan 8.360 nan 0.000 0.477 66 G N -0.254 108.707 108.800 0.269 0.000 2.559 66 G HA2 -0.214 3.747 3.960 0.001 0.000 0.216 66 G HA3 -0.214 3.747 3.960 0.001 0.000 0.216 66 G C 0.953 175.767 174.900 -0.144 0.000 1.126 66 G CA 0.414 45.494 45.100 -0.033 0.000 0.778 66 G HN 0.372 nan 8.290 nan 0.000 0.543 67 H N -0.143 118.880 119.070 -0.078 0.000 2.470 67 H HA 0.165 4.722 4.556 0.001 0.000 0.289 67 H C 1.164 176.423 175.328 -0.115 0.000 1.033 67 H CA 0.822 56.774 56.048 -0.160 0.000 1.331 67 H CB 0.209 29.856 29.762 -0.191 0.000 1.414 67 H HN 0.484 nan 8.280 nan 0.000 0.545 68 I N -2.256 118.349 120.570 0.057 0.000 2.926 68 I HA 0.265 4.436 4.170 0.001 0.000 0.295 68 I C -2.433 173.701 176.117 0.028 0.000 1.463 68 I CA -1.857 59.466 61.300 0.039 0.000 0.892 68 I CB 1.795 39.834 38.000 0.065 0.000 1.874 68 I HN -0.140 nan 8.210 nan 0.000 0.620 69 P HA -0.080 nan 4.420 nan 0.000 0.216 69 P C 0.193 177.502 177.300 0.015 0.000 1.153 69 P CA 1.339 64.442 63.100 0.005 0.000 0.844 69 P CB 0.291 31.983 31.700 -0.012 0.000 0.787 70 K N 0.286 120.699 120.400 0.021 0.000 2.095 70 K HA 0.514 4.835 4.320 0.001 0.000 0.252 70 K C 0.219 176.849 176.600 0.050 0.000 0.977 70 K CA -0.881 55.424 56.287 0.029 0.000 0.900 70 K CB 0.853 33.368 32.500 0.025 0.000 1.060 70 K HN -0.030 nan 8.250 nan 0.000 0.449 71 A N 0.355 123.205 122.820 0.050 0.000 2.546 71 A HA 0.397 4.718 4.320 0.001 0.000 0.243 71 A C 1.228 178.862 177.584 0.084 0.000 1.063 71 A CA 1.128 53.206 52.037 0.067 0.000 0.757 71 A CB -0.772 18.259 19.000 0.053 0.000 0.991 71 A HN 0.908 nan 8.150 nan 0.000 0.503 72 G N 2.081 110.954 108.800 0.122 0.000 2.234 72 G HA2 -0.195 3.766 3.960 0.001 0.000 0.235 72 G HA3 -0.195 3.766 3.960 0.001 0.000 0.235 72 G C -0.020 175.017 174.900 0.228 0.000 0.997 72 G CA 0.264 45.455 45.100 0.152 0.000 0.623 72 G HN 0.814 nan 8.290 nan 0.000 0.514 73 D N 0.730 121.228 120.400 0.164 0.000 2.424 73 D HA 0.544 5.185 4.640 0.001 0.000 0.244 73 D C 0.409 176.838 176.300 0.216 0.000 1.134 73 D CA 0.677 54.749 54.000 0.120 0.000 0.881 73 D CB 0.446 41.277 40.800 0.053 0.000 1.191 73 D HN 0.648 nan 8.370 nan 0.000 0.445 74 Y N 0.110 120.517 120.300 0.179 0.000 2.609 74 Y HA 0.711 5.262 4.550 0.001 0.000 0.342 74 Y C -1.709 174.285 175.900 0.157 0.000 1.058 74 Y CA -1.597 56.608 58.100 0.175 0.000 1.055 74 Y CB 1.142 39.778 38.460 0.293 0.000 1.292 74 Y HN 0.208 nan 8.280 nan 0.000 0.476 75 L N 2.146 123.525 121.223 0.259 0.000 2.455 75 L HA 0.742 5.083 4.340 0.001 0.000 0.264 75 L C -0.942 176.032 176.870 0.173 0.000 0.968 75 L CA -0.320 54.623 54.840 0.173 0.000 0.827 75 L CB 2.526 44.608 42.059 0.040 0.000 1.317 75 L HN 0.959 nan 8.230 nan 0.000 0.407 76 T N 0.795 115.465 114.554 0.194 0.000 2.749 76 T HA 0.737 5.088 4.350 0.001 0.000 0.287 76 T C -0.105 174.693 174.700 0.163 0.000 0.970 76 T CA -0.199 61.952 62.100 0.086 0.000 0.980 76 T CB 1.425 70.342 68.868 0.081 0.000 0.924 76 T HN 0.833 nan 8.240 nan 0.000 0.456 77 T N 1.471 116.012 114.554 -0.022 0.000 2.587 77 T HA 0.645 4.995 4.350 0.001 0.000 0.282 77 T C -1.790 172.576 174.700 -0.557 0.000 1.018 77 T CA -0.640 61.429 62.100 -0.052 0.000 1.120 77 T CB 0.659 69.582 68.868 0.091 0.000 1.538 77 T HN 0.614 nan 8.240 nan 0.000 0.480 78 Y N -0.142 119.803 120.300 -0.591 0.000 2.605 78 Y HA 0.736 5.287 4.550 0.001 0.000 0.343 78 Y C -0.150 175.560 175.900 -0.317 0.000 1.036 78 Y CA -0.984 56.764 58.100 -0.587 0.000 1.065 78 Y CB 2.319 40.126 38.460 -1.088 0.000 1.288 78 Y HN 0.409 nan 8.280 nan 0.000 0.481 79 M N 2.291 121.897 119.600 0.010 0.000 1.996 79 M HA 0.413 4.894 4.480 0.001 0.000 0.268 79 M C 0.263 176.633 176.300 0.118 0.000 0.888 79 M CA -0.087 55.261 55.300 0.080 0.000 0.939 79 M CB 1.297 33.924 32.600 0.044 0.000 1.736 79 M HN 0.982 nan 8.290 nan 0.000 0.407 80 G N 2.155 110.934 108.800 -0.034 0.000 2.536 80 G HA2 -0.240 3.721 3.960 0.001 0.000 0.277 80 G HA3 -0.240 3.721 3.960 0.001 0.000 0.277 80 G C 0.217 174.987 174.900 -0.217 0.000 1.155 80 G CA 0.256 45.149 45.100 -0.345 0.000 0.960 80 G HN 0.683 nan 8.290 nan 0.000 0.544 81 E N 1.357 121.502 120.200 -0.091 0.000 2.548 81 E HA 0.181 4.532 4.350 0.001 0.000 0.206 81 E C -0.711 176.004 176.600 0.193 0.000 1.005 81 E CA -0.192 56.203 56.400 -0.010 0.000 0.951 81 E CB 0.435 30.125 29.700 -0.015 0.000 1.035 81 E HN 0.405 nan 8.360 nan 0.000 0.470 82 D N 3.279 123.802 120.400 0.205 0.000 2.313 82 D HA 0.142 4.783 4.640 0.001 0.000 0.239 82 D C -2.274 174.067 176.300 0.069 0.000 1.142 82 D CA -1.569 52.533 54.000 0.171 0.000 0.847 82 D CB 1.577 42.499 40.800 0.203 0.000 1.082 82 D HN 0.017 nan 8.370 nan 0.000 0.480 83 P HA 0.063 nan 4.420 nan 0.000 0.276 83 P C -0.374 176.739 177.300 -0.313 0.000 1.230 83 P CA -0.375 62.340 63.100 -0.642 0.000 0.776 83 P CB 1.352 32.758 31.700 -0.490 0.000 0.888 84 V N 1.366 121.057 119.914 -0.372 0.000 3.078 84 V HA 0.622 4.743 4.120 0.001 0.000 0.311 84 V C -0.478 175.402 176.094 -0.357 0.000 1.138 84 V CA -1.230 60.913 62.300 -0.261 0.000 1.007 84 V CB 2.133 33.838 31.823 -0.197 0.000 1.045 84 V HN 0.303 nan 8.190 nan 0.000 0.432 85 I N 2.262 122.508 120.570 -0.540 0.000 2.377 85 I HA 0.590 4.761 4.170 0.001 0.000 0.293 85 I C -0.754 175.014 176.117 -0.582 0.000 0.987 85 I CA -0.957 59.964 61.300 -0.632 0.000 1.185 85 I CB 2.016 39.362 38.000 -1.089 0.000 1.341 85 I HN 0.467 nan 8.210 nan 0.000 0.455 86 V N 7.142 126.899 119.914 -0.262 0.000 2.357 86 V HA 0.478 4.599 4.120 0.001 0.000 0.284 86 V C -0.322 175.779 176.094 0.012 0.000 1.018 86 V CA -0.677 61.543 62.300 -0.135 0.000 0.841 86 V CB 1.876 33.664 31.823 -0.060 0.000 0.991 86 V HN 0.505 nan 8.190 nan 0.000 0.437 87 V N 5.648 125.591 119.914 0.049 0.000 2.760 87 V HA 0.703 4.824 4.120 0.001 0.000 0.309 87 V C -0.346 175.852 176.094 0.174 0.000 1.077 87 V CA -0.921 61.499 62.300 0.199 0.000 0.910 87 V CB 2.217 34.251 31.823 0.352 0.000 1.008 87 V HN 0.938 nan 8.190 nan 0.000 0.424 88 R N 4.936 125.534 120.500 0.164 0.000 2.347 88 R HA 0.411 4.751 4.340 0.001 0.000 0.304 88 R C -0.009 176.370 176.300 0.132 0.000 1.072 88 R CA 0.125 56.298 56.100 0.121 0.000 0.980 88 R CB 0.591 30.947 30.300 0.093 0.000 0.986 88 R HN 0.784 nan 8.270 nan 0.000 0.448 89 Q N 3.251 123.117 119.800 0.111 0.000 2.249 89 Q HA 0.161 4.502 4.340 0.001 0.000 0.226 89 Q C 0.485 176.530 176.000 0.076 0.000 0.983 89 Q CA -0.535 55.331 55.803 0.105 0.000 0.930 89 Q CB 0.688 29.484 28.738 0.097 0.000 1.193 89 Q HN 0.497 nan 8.270 nan 0.000 0.508 90 K N 1.075 121.515 120.400 0.066 0.000 2.147 90 K HA -0.133 4.188 4.320 0.001 0.000 0.205 90 K C 0.972 177.594 176.600 0.038 0.000 1.049 90 K CA 1.286 57.602 56.287 0.048 0.000 0.936 90 K CB -0.157 32.367 32.500 0.041 0.000 0.722 90 K HN 0.656 nan 8.250 nan 0.000 0.446 91 D N 0.164 120.588 120.400 0.039 0.000 2.324 91 D HA -0.072 4.569 4.640 0.001 0.000 0.235 91 D C 0.237 176.554 176.300 0.028 0.000 1.095 91 D CA 0.048 54.066 54.000 0.030 0.000 0.871 91 D CB 0.250 41.067 40.800 0.029 0.000 0.906 91 D HN -0.073 nan 8.370 nan 0.000 0.522 92 R N -1.057 119.464 120.500 0.034 0.000 3.785 92 R HA -0.153 4.188 4.340 0.001 0.000 0.476 92 R C 0.454 176.773 176.300 0.033 0.000 0.905 92 R CA 1.052 57.170 56.100 0.029 0.000 1.412 92 R CB -3.118 27.191 30.300 0.016 0.000 2.077 92 R HN 0.553 nan 8.270 nan 0.000 0.504 93 S N 0.673 116.398 115.700 0.041 0.000 2.634 93 S HA 0.675 5.145 4.470 0.001 0.000 0.261 93 S C 0.707 175.344 174.600 0.062 0.000 1.271 93 S CA -0.665 57.562 58.200 0.046 0.000 0.985 93 S CB 1.543 64.773 63.200 0.050 0.000 0.968 93 S HN 0.238 nan 8.310 nan 0.000 0.568 94 I N 0.613 121.222 120.570 0.064 0.000 2.465 94 I HA 0.451 4.622 4.170 0.001 0.000 0.291 94 I C -0.056 176.113 176.117 0.086 0.000 1.014 94 I CA -0.578 60.766 61.300 0.073 0.000 1.093 94 I CB 1.949 39.981 38.000 0.053 0.000 1.267 94 I HN 0.580 nan 8.210 nan 0.000 0.431 95 K N 4.634 125.101 120.400 0.112 0.000 2.207 95 K HA 0.781 5.102 4.320 0.001 0.000 0.255 95 K C -1.388 175.257 176.600 0.076 0.000 0.941 95 K CA -0.760 55.615 56.287 0.146 0.000 0.825 95 K CB 2.813 35.466 32.500 0.254 0.000 1.119 95 K HN 0.269 nan 8.250 nan 0.000 0.430 96 V N 4.652 124.597 119.914 0.053 0.000 2.525 96 V HA 0.506 4.627 4.120 0.001 0.000 0.299 96 V C -1.138 174.959 176.094 0.005 0.000 1.034 96 V CA -0.831 61.395 62.300 -0.124 0.000 0.863 96 V CB 0.830 32.540 31.823 -0.188 0.000 0.999 96 V HN 0.700 nan 8.190 nan 0.000 0.423 97 F N 3.184 123.116 119.950 -0.030 0.000 2.613 97 F HA 0.813 5.341 4.527 0.001 0.000 0.314 97 F C -0.911 174.944 175.800 0.091 0.000 1.075 97 F CA -1.728 56.317 58.000 0.074 0.000 0.945 97 F CB 1.252 40.272 39.000 0.032 0.000 1.310 97 F HN 0.322 nan 8.300 nan 0.000 0.467 98 L N 2.868 124.358 121.223 0.445 0.000 2.559 98 L HA 0.144 4.485 4.340 0.001 0.000 0.274 98 L C 0.530 177.463 176.870 0.104 0.000 1.205 98 L CA 0.440 55.432 54.840 0.254 0.000 0.907 98 L CB -0.272 41.871 42.059 0.140 0.000 1.153 98 L HN 0.770 nan 8.230 nan 0.000 0.490 99 N N 5.096 123.773 118.700 -0.037 0.000 3.243 99 N HA 0.069 4.810 4.740 0.001 0.000 0.310 99 N C -0.958 174.523 175.510 -0.048 0.000 1.313 99 N CA 0.188 53.174 53.050 -0.106 0.000 1.204 99 N CB -0.236 38.134 38.487 -0.195 0.000 1.483 99 N HN 0.720 nan 8.380 nan 0.000 0.553 100 Q N 0.992 120.788 119.800 -0.007 0.000 2.268 100 Q HA 0.208 4.548 4.340 0.001 0.000 0.266 100 Q C -1.394 174.631 176.000 0.043 0.000 1.006 100 Q CA -0.684 55.131 55.803 0.020 0.000 0.824 100 Q CB 1.327 30.081 28.738 0.027 0.000 1.306 100 Q HN 0.346 nan 8.270 nan 0.000 0.424 101 C N 4.611 123.958 119.300 0.077 0.000 2.576 101 C HA 0.309 4.770 4.460 0.001 0.000 0.401 101 C C 1.543 176.636 174.990 0.171 0.000 1.314 101 C CA -0.174 58.943 59.018 0.166 0.000 1.855 101 C CB -0.205 27.664 27.740 0.214 0.000 2.537 101 C HN 0.987 nan 8.230 nan 0.000 0.578 102 R N 2.248 122.922 120.500 0.289 0.000 2.328 102 R HA -0.089 4.252 4.340 0.001 0.000 0.207 102 R C 1.919 178.313 176.300 0.156 0.000 1.056 102 R CA 0.901 57.185 56.100 0.306 0.000 1.016 102 R CB -0.372 30.270 30.300 0.570 0.000 0.872 102 R HN 0.869 nan 8.270 nan 0.000 0.471 103 H N 0.510 119.434 119.070 -0.243 0.000 2.261 103 H HA 0.011 4.567 4.556 0.001 0.000 0.301 103 H C 1.087 176.215 175.328 -0.334 0.000 1.067 103 H CA 1.101 56.781 56.048 -0.612 0.000 1.297 103 H CB 0.506 29.454 29.762 -1.356 0.000 1.377 103 H HN -0.064 nan 8.280 nan 0.000 0.492 104 R N -1.117 119.168 120.500 -0.359 0.000 2.538 104 R HA 0.137 4.478 4.340 0.001 0.000 0.372 104 R C 0.668 176.959 176.300 -0.016 0.000 0.950 104 R CA 0.611 56.556 56.100 -0.258 0.000 1.168 104 R CB 1.325 31.415 30.300 -0.351 0.000 1.542 104 R HN 0.647 nan 8.270 nan 0.000 0.536 105 G N 1.736 110.552 108.800 0.025 0.000 2.157 105 G HA2 -0.306 3.654 3.960 0.001 0.000 0.248 105 G HA3 -0.306 3.654 3.960 0.001 0.000 0.248 105 G C 0.204 175.152 174.900 0.081 0.000 0.979 105 G CA 0.457 45.592 45.100 0.059 0.000 0.650 105 G HN 0.236 nan 8.290 nan 0.000 0.529 106 M N 1.022 120.701 119.600 0.132 0.000 2.250 106 M HA 0.473 4.954 4.480 0.001 0.000 0.325 106 M C 0.878 177.226 176.300 0.079 0.000 1.084 106 M CA -0.537 54.835 55.300 0.120 0.000 1.161 106 M CB 0.366 33.093 32.600 0.211 0.000 1.481 106 M HN 0.328 nan 8.290 nan 0.000 0.449 107 R N 3.980 124.508 120.500 0.048 0.000 2.401 107 R HA 0.191 4.532 4.340 0.001 0.000 0.299 107 R C 0.504 176.827 176.300 0.039 0.000 1.064 107 R CA -0.037 56.079 56.100 0.025 0.000 1.000 107 R CB 0.079 30.389 30.300 0.016 0.000 0.973 107 R HN 0.962 nan 8.270 nan 0.000 0.438 108 I N 1.839 122.413 120.570 0.008 0.000 2.233 108 I HA -0.100 4.071 4.170 0.001 0.000 0.243 108 I C 0.528 176.674 176.117 0.047 0.000 1.093 108 I CA 0.967 62.285 61.300 0.030 0.000 1.380 108 I CB -0.032 37.915 38.000 -0.088 0.000 1.067 108 I HN 0.568 nan 8.210 nan 0.000 0.413 109 E N 0.669 120.849 120.200 -0.033 0.000 2.185 109 E HA 0.265 4.616 4.350 0.001 0.000 0.261 109 E C 0.032 176.637 176.600 0.009 0.000 0.879 109 E CA -0.273 56.124 56.400 -0.005 0.000 0.756 109 E CB 0.913 30.531 29.700 -0.136 0.000 1.152 109 E HN 0.039 nan 8.360 nan 0.000 0.416 110 R N 1.969 122.497 120.500 0.047 0.000 2.334 110 R HA 0.186 4.527 4.340 0.001 0.000 0.216 110 R C 0.336 176.670 176.300 0.057 0.000 0.905 110 R CA 0.144 56.272 56.100 0.047 0.000 1.064 110 R CB 0.344 30.669 30.300 0.040 0.000 1.046 110 R HN 0.523 nan 8.270 nan 0.000 0.508 111 S N -0.176 115.576 115.700 0.087 0.000 2.632 111 S HA 0.161 4.632 4.470 0.001 0.000 0.271 111 S C 0.383 175.041 174.600 0.095 0.000 1.260 111 S CA -0.857 57.383 58.200 0.066 0.000 1.010 111 S CB 1.689 64.948 63.200 0.097 0.000 0.965 111 S HN -0.081 nan 8.310 nan 0.000 0.534 112 D N 0.247 120.628 120.400 -0.033 0.000 2.183 112 D HA 0.189 4.830 4.640 0.001 0.000 0.203 112 D C 0.355 176.750 176.300 0.159 0.000 0.969 112 D CA 1.347 55.373 54.000 0.043 0.000 0.842 112 D CB -0.277 40.540 40.800 0.028 0.000 0.957 112 D HN 0.663 nan 8.370 nan 0.000 0.484 113 F N -2.884 117.064 119.950 -0.003 0.000 2.978 113 F HA 0.599 5.127 4.527 0.001 0.000 0.324 113 F C -0.149 175.298 175.800 -0.589 0.000 1.157 113 F CA -0.743 57.070 58.000 -0.313 0.000 0.879 113 F CB 0.803 39.665 39.000 -0.230 0.000 1.364 113 F HN -0.001 nan 8.300 nan 0.000 0.465 114 G N 0.581 108.972 108.800 -0.683 0.000 2.350 114 G HA2 0.269 4.230 3.960 0.001 0.000 0.276 114 G HA3 0.269 4.230 3.960 0.001 0.000 0.276 114 G C -2.535 172.093 174.900 -0.454 0.000 1.313 114 G CA -0.612 44.217 45.100 -0.452 0.000 0.903 114 G HN 1.085 nan 8.290 nan 0.000 0.490 115 N N 0.414 119.104 118.700 -0.017 0.000 2.346 115 N HA 0.678 5.419 4.740 0.001 0.000 0.289 115 N C -0.430 175.229 175.510 0.247 0.000 1.027 115 N CA 0.311 53.441 53.050 0.133 0.000 0.864 115 N CB 1.877 40.407 38.487 0.073 0.000 1.370 115 N HN 1.219 nan 8.380 nan 0.000 0.481 116 A N 2.993 125.966 122.820 0.256 0.000 2.423 116 A HA 0.523 4.843 4.320 0.001 0.000 0.304 116 A C 0.230 177.744 177.584 -0.117 0.000 1.104 116 A CA -0.511 51.511 52.037 -0.025 0.000 0.757 116 A CB 1.510 20.244 19.000 -0.444 0.000 1.313 116 A HN 0.732 nan 8.150 nan 0.000 0.423 117 K N -0.110 120.195 120.400 -0.160 0.000 2.360 117 K HA 0.244 4.565 4.320 0.001 0.000 0.196 117 K C -0.011 176.492 176.600 -0.161 0.000 1.049 117 K CA 0.898 57.121 56.287 -0.108 0.000 1.049 117 K CB 0.512 32.979 32.500 -0.055 0.000 0.881 117 K HN 0.865 nan 8.250 nan 0.000 0.542 118 S N -0.968 114.540 115.700 -0.319 0.000 2.627 118 S HA 0.520 4.991 4.470 0.001 0.000 0.268 118 S C -1.586 172.709 174.600 -0.507 0.000 1.130 118 S CA -1.091 56.942 58.200 -0.278 0.000 0.819 118 S CB 0.712 63.866 63.200 -0.077 0.000 1.100 118 S HN -0.057 nan 8.310 nan 0.000 0.465 119 F N 0.577 120.606 119.950 0.132 0.000 2.529 119 F HA 0.719 5.247 4.527 0.001 0.000 0.320 119 F C 0.165 176.114 175.800 0.248 0.000 1.118 119 F CA -0.264 57.817 58.000 0.135 0.000 0.915 119 F CB 2.759 41.844 39.000 0.142 0.000 1.161 119 F HN 0.693 nan 8.300 nan 0.000 0.445 120 T N 1.493 116.264 114.554 0.361 0.000 2.848 120 T HA 0.236 4.587 4.350 0.001 0.000 0.285 120 T C -1.119 173.770 174.700 0.314 0.000 0.995 120 T CA -0.544 61.753 62.100 0.329 0.000 0.970 120 T CB 1.450 70.436 68.868 0.195 0.000 0.976 120 T HN 0.760 nan 8.240 nan 0.000 0.441 121 C N 4.480 124.013 119.300 0.389 0.000 2.464 121 C HA 0.375 4.835 4.460 0.001 0.000 0.370 121 C C 2.077 177.220 174.990 0.255 0.000 1.267 121 C CA -0.090 59.122 59.018 0.323 0.000 1.781 121 C CB -1.198 26.786 27.740 0.407 0.000 2.431 121 C HN 1.068 nan 8.230 nan 0.000 0.556 122 T N 3.168 117.834 114.554 0.186 0.000 3.148 122 T HA -0.083 4.267 4.350 0.001 0.000 0.253 122 T C 1.338 176.125 174.700 0.145 0.000 1.134 122 T CA 0.626 62.812 62.100 0.142 0.000 1.051 122 T CB -0.384 68.537 68.868 0.089 0.000 0.959 122 T HN 0.845 nan 8.240 nan 0.000 0.525 123 Y N 2.804 123.093 120.300 -0.018 0.000 2.130 123 Y HA 0.047 4.598 4.550 0.002 0.000 0.287 123 Y C 1.368 177.015 175.900 -0.422 0.000 1.124 123 Y CA 0.831 58.806 58.100 -0.209 0.000 1.118 123 Y CB -0.378 37.996 38.460 -0.143 0.000 0.994 123 Y HN 0.458 nan 8.280 nan 0.000 0.497 124 H N -1.764 117.410 119.070 0.173 0.000 2.916 124 H HA 0.371 4.928 4.556 0.002 0.000 0.262 124 H C 1.302 176.751 175.328 0.203 0.000 1.178 124 H CA 0.289 56.394 56.048 0.095 0.000 1.090 124 H CB 0.580 30.292 29.762 -0.084 0.000 1.657 124 H HN 0.316 nan 8.280 nan 0.000 0.601 125 G N 0.162 109.139 108.800 0.295 0.000 2.162 125 G HA2 -0.289 3.671 3.960 0.001 0.000 0.260 125 G HA3 -0.289 3.671 3.960 0.001 0.000 0.260 125 G C -0.325 174.784 174.900 0.348 0.000 0.976 125 G CA -0.200 45.068 45.100 0.279 0.000 0.655 125 G HN 0.212 nan 8.290 nan 0.000 0.533 126 W N 1.031 122.383 121.300 0.088 0.000 2.322 126 W HA 0.576 5.237 4.660 0.001 0.000 0.328 126 W C 0.610 177.071 176.519 -0.097 0.000 1.395 126 W CA -0.097 57.218 57.345 -0.050 0.000 1.267 126 W CB 0.174 29.635 29.460 0.002 0.000 1.259 126 W HN 0.677 nan 8.180 nan 0.000 0.560 127 A N 5.001 127.742 122.820 -0.131 0.000 2.325 127 A HA 0.844 5.165 4.320 0.001 0.000 0.333 127 A C -1.732 175.609 177.584 -0.405 0.000 1.155 127 A CA -0.540 51.436 52.037 -0.101 0.000 0.814 127 A CB 0.820 19.800 19.000 -0.034 0.000 1.206 127 A HN 0.517 nan 8.150 nan 0.000 0.482 128 Y N 0.383 120.765 120.300 0.137 0.000 2.536 128 Y HA 0.469 5.020 4.550 0.001 0.000 0.347 128 Y C 0.132 176.107 175.900 0.126 0.000 1.000 128 Y CA -0.927 57.244 58.100 0.120 0.000 1.051 128 Y CB 1.703 40.261 38.460 0.164 0.000 1.259 128 Y HN 0.847 nan 8.280 nan 0.000 0.468 129 D N -1.898 118.634 120.400 0.220 0.000 2.466 129 D HA 0.121 4.761 4.640 0.001 0.000 0.262 129 D C 0.997 177.468 176.300 0.286 0.000 1.177 129 D CA -0.452 53.643 54.000 0.158 0.000 1.035 129 D CB 0.362 41.208 40.800 0.076 0.000 1.105 129 D HN 0.592 nan 8.370 nan 0.000 0.551 130 T N -4.115 110.577 114.554 0.230 0.000 3.155 130 T HA 0.116 4.467 4.350 0.001 0.000 0.264 130 T C 1.361 176.311 174.700 0.418 0.000 1.160 130 T CA 0.533 62.867 62.100 0.391 0.000 1.075 130 T CB -0.450 68.557 68.868 0.231 0.000 0.921 130 T HN 0.515 nan 8.240 nan 0.000 0.533 131 A N 0.295 123.262 122.820 0.244 0.000 2.303 131 A HA 0.683 5.004 4.320 0.001 0.000 0.217 131 A C 1.885 179.411 177.584 -0.097 0.000 1.205 131 A CA 0.309 52.444 52.037 0.163 0.000 0.875 131 A CB -0.444 18.607 19.000 0.086 0.000 0.910 131 A HN 1.233 nan 8.150 nan 0.000 0.501 132 G N -0.163 108.438 108.800 -0.332 0.000 2.141 132 G HA2 -0.209 3.752 3.960 0.001 0.000 0.231 132 G HA3 -0.209 3.752 3.960 0.001 0.000 0.231 132 G C -0.284 174.419 174.900 -0.329 0.000 0.984 132 G CA -0.006 44.440 45.100 -1.090 0.000 0.660 132 G HN 0.440 nan 8.290 nan 0.000 0.525 133 N N 0.207 118.866 118.700 -0.069 0.000 2.514 133 N HA 0.390 5.130 4.740 0.001 0.000 0.277 133 N C 0.084 175.632 175.510 0.064 0.000 1.126 133 N CA -0.425 52.626 53.050 0.002 0.000 0.978 133 N CB 1.748 40.220 38.487 -0.025 0.000 1.106 133 N HN 0.287 nan 8.380 nan 0.000 0.461 134 L N 3.811 125.038 121.223 0.007 0.000 2.407 134 L HA 0.064 4.405 4.340 0.001 0.000 0.282 134 L C 0.917 177.619 176.870 -0.280 0.000 1.110 134 L CA 0.131 54.800 54.840 -0.284 0.000 0.863 134 L CB 0.244 42.171 42.059 -0.221 0.000 1.207 134 L HN 0.450 nan 8.230 nan 0.000 0.454 135 V N 1.611 121.352 119.914 -0.289 0.000 3.661 135 V HA 0.384 4.504 4.120 0.001 0.000 0.271 135 V C 0.548 176.501 176.094 -0.236 0.000 1.315 135 V CA 0.081 62.257 62.300 -0.207 0.000 1.072 135 V CB -0.438 31.313 31.823 -0.120 0.000 0.830 135 V HN 0.857 nan 8.190 nan 0.000 0.443 136 N N 0.013 118.525 118.700 -0.315 0.000 2.425 136 N HA 0.423 5.164 4.740 0.001 0.000 0.289 136 N C -2.082 173.186 175.510 -0.404 0.000 1.074 136 N CA -0.121 52.756 53.050 -0.289 0.000 0.905 136 N CB 2.992 41.370 38.487 -0.182 0.000 1.586 136 N HN 0.046 nan 8.380 nan 0.000 0.490 137 V N 4.508 124.154 119.914 -0.446 0.000 2.376 137 V HA 0.391 4.512 4.120 0.001 0.000 0.287 137 V C -2.177 173.757 176.094 -0.266 0.000 1.015 137 V CA -1.608 60.335 62.300 -0.596 0.000 0.834 137 V CB 1.565 32.804 31.823 -0.974 0.000 1.001 137 V HN 0.595 nan 8.190 nan 0.000 0.428 138 P HA 0.055 nan 4.420 nan 0.000 0.264 138 P C -0.377 176.956 177.300 0.055 0.000 1.183 138 P CA 0.455 63.503 63.100 -0.086 0.000 0.763 138 P CB -0.029 31.700 31.700 0.048 0.000 0.807 139 Y N -0.632 119.691 120.300 0.039 0.000 3.721 139 Y HA -0.290 4.261 4.550 0.001 0.000 0.218 139 Y C 1.762 177.726 175.900 0.107 0.000 1.188 139 Y CA 1.166 59.303 58.100 0.061 0.000 1.607 139 Y CB -2.534 35.968 38.460 0.071 0.000 1.496 139 Y HN 0.497 nan 8.280 nan 0.000 0.626 140 E N 0.521 120.787 120.200 0.110 0.000 2.049 140 E HA -0.296 4.055 4.350 0.001 0.000 0.198 140 E C 1.808 178.515 176.600 0.178 0.000 1.007 140 E CA 1.949 58.388 56.400 0.065 0.000 0.809 140 E CB 0.044 29.660 29.700 -0.140 0.000 0.749 140 E HN 0.436 nan 8.360 nan 0.000 0.450 141 K N 0.550 121.013 120.400 0.105 0.000 2.148 141 K HA -0.124 4.197 4.320 0.001 0.000 0.204 141 K C 1.905 178.570 176.600 0.109 0.000 1.050 141 K CA 1.422 57.768 56.287 0.098 0.000 0.942 141 K CB 0.006 32.539 32.500 0.056 0.000 0.724 141 K HN 0.164 nan 8.250 nan 0.000 0.446 142 E N -0.716 119.567 120.200 0.137 0.000 2.170 142 E HA 0.026 4.377 4.350 0.001 0.000 0.191 142 E C 1.612 178.242 176.600 0.051 0.000 0.981 142 E CA 1.131 57.593 56.400 0.103 0.000 0.830 142 E CB 0.100 29.887 29.700 0.146 0.000 0.775 142 E HN 0.304 nan 8.360 nan 0.000 0.470 143 A N -0.587 122.280 122.820 0.078 0.000 2.035 143 A HA 0.160 4.480 4.320 0.001 0.000 0.208 143 A C 1.259 178.686 177.584 -0.262 0.000 1.206 143 A CA 0.094 52.063 52.037 -0.113 0.000 0.773 143 A CB -0.027 18.858 19.000 -0.192 0.000 0.878 143 A HN 0.173 nan 8.150 nan 0.000 0.469 144 F N -0.478 119.392 119.950 -0.133 0.000 2.749 144 F HA 0.246 4.773 4.527 0.001 0.000 0.300 144 F C 0.690 176.468 175.800 -0.037 0.000 1.103 144 F CA -0.460 57.435 58.000 -0.174 0.000 1.342 144 F CB 0.015 38.777 39.000 -0.397 0.000 1.098 144 F HN 0.104 nan 8.300 nan 0.000 0.586 145 c N -1.133 117.553 118.600 0.145 0.000 3.213 145 c HA 0.664 5.235 4.570 0.001 0.000 0.319 145 c C -0.453 173.672 174.090 0.058 0.000 1.386 145 c CA -0.948 55.447 56.329 0.109 0.000 1.494 145 c CB 1.761 44.342 42.510 0.119 0.000 1.905 145 c HN 0.314 nan 8.230 nan 0.000 0.456 153 G N 1.548 110.438 108.800 0.150 0.000 2.848 153 G HA2 0.233 4.194 3.960 0.001 0.000 0.208 153 G HA3 0.233 4.194 3.960 0.001 0.000 0.208 153 G C -0.058 175.001 174.900 0.266 0.000 1.152 153 G CA 0.490 45.692 45.100 0.170 0.000 0.789 153 G HN 0.722 nan 8.290 nan 0.000 0.531 154 F N 1.113 121.137 119.950 0.124 0.000 2.467 154 F HA 0.574 5.102 4.527 0.001 0.000 0.336 154 F C -1.477 174.363 175.800 0.067 0.000 1.123 154 F CA -1.920 56.168 58.000 0.148 0.000 0.964 154 F CB 2.115 41.216 39.000 0.169 0.000 1.136 154 F HN -0.148 nan 8.300 nan 0.000 0.447 155 D N 5.723 125.776 120.400 -0.578 0.000 2.549 155 D HA 0.221 4.862 4.640 0.001 0.000 0.251 155 D C 0.420 176.330 176.300 -0.650 0.000 1.153 155 D CA -0.306 53.405 54.000 -0.481 0.000 0.861 155 D CB 1.779 42.443 40.800 -0.227 0.000 1.207 155 D HN 0.669 nan 8.370 nan 0.000 0.543 156 K N 1.748 121.773 120.400 -0.625 0.000 2.218 156 K HA -0.150 4.171 4.320 0.001 0.000 0.205 156 K C 1.668 178.121 176.600 -0.244 0.000 1.046 156 K CA 1.210 57.217 56.287 -0.467 0.000 0.933 156 K CB 0.129 32.404 32.500 -0.375 0.000 0.728 156 K HN 0.410 nan 8.250 nan 0.000 0.454 157 A N 1.648 124.333 122.820 -0.225 0.000 2.070 157 A HA -0.167 4.154 4.320 0.001 0.000 0.220 157 A C 1.244 178.718 177.584 -0.183 0.000 1.159 157 A CA 1.567 53.505 52.037 -0.164 0.000 0.656 157 A CB -0.100 18.814 19.000 -0.143 0.000 0.800 157 A HN 0.198 nan 8.150 nan 0.000 0.453 158 D N -2.335 117.902 120.400 -0.271 0.000 2.350 158 D HA 0.009 4.650 4.640 0.001 0.000 0.213 158 D C 0.207 176.119 176.300 -0.647 0.000 1.031 158 D CA 0.368 54.089 54.000 -0.466 0.000 0.861 158 D CB -0.074 40.360 40.800 -0.610 0.000 0.926 158 D HN 0.775 nan 8.370 nan 0.000 0.520 159 W N 1.663 122.915 121.300 -0.081 0.000 2.693 159 W HA 0.398 5.059 4.660 0.001 0.000 0.415 159 W C 1.028 177.644 176.519 0.162 0.000 0.932 159 W CA -0.675 56.714 57.345 0.073 0.000 2.200 159 W CB 0.580 30.137 29.460 0.162 0.000 1.188 159 W HN -0.235 nan 8.180 nan 0.000 0.665 160 G N 2.347 111.270 108.800 0.205 0.000 2.503 160 G HA2 0.388 4.349 3.960 0.001 0.000 0.257 160 G HA3 0.388 4.349 3.960 0.001 0.000 0.257 160 G C -2.058 172.932 174.900 0.150 0.000 1.214 160 G CA -1.006 44.220 45.100 0.211 0.000 0.839 160 G HN -0.233 nan 8.290 nan 0.000 0.559 161 P HA 0.057 nan 4.420 nan 0.000 0.269 161 P C 0.088 177.450 177.300 0.104 0.000 1.209 161 P CA -0.621 62.532 63.100 0.090 0.000 0.776 161 P CB 1.028 32.767 31.700 0.065 0.000 0.876 162 L N 2.674 123.957 121.223 0.099 0.000 2.615 162 L HA -0.072 4.269 4.340 0.001 0.000 0.284 162 L C 0.504 177.582 176.870 0.347 0.000 1.237 162 L CA 1.110 56.019 54.840 0.114 0.000 0.905 162 L CB -0.388 41.614 42.059 -0.094 0.000 1.149 162 L HN 0.303 nan 8.230 nan 0.000 0.499 163 Q N 3.897 123.886 119.800 0.315 0.000 2.222 163 Q HA 0.661 5.002 4.340 0.001 0.000 0.252 163 Q C -0.554 175.685 176.000 0.399 0.000 0.926 163 Q CA -0.302 55.707 55.803 0.344 0.000 0.899 163 Q CB 1.741 30.594 28.738 0.192 0.000 1.250 163 Q HN 0.828 nan 8.270 nan 0.000 0.441 164 A N 2.394 125.317 122.820 0.171 0.000 2.337 164 A HA 0.628 4.949 4.320 0.001 0.000 0.331 164 A C -0.360 177.175 177.584 -0.082 0.000 1.137 164 A CA -0.708 51.259 52.037 -0.115 0.000 0.807 164 A CB 0.941 19.434 19.000 -0.845 0.000 1.250 164 A HN 0.676 nan 8.150 nan 0.000 0.468 165 R N 0.021 120.446 120.500 -0.126 0.000 2.543 165 R HA 0.468 4.808 4.340 0.001 0.000 0.277 165 R C -1.009 175.305 176.300 0.023 0.000 1.074 165 R CA -0.068 56.011 56.100 -0.036 0.000 1.076 165 R CB 0.751 31.003 30.300 -0.081 0.000 0.993 165 R HN 0.413 nan 8.270 nan 0.000 0.459 166 V N 2.172 122.190 119.914 0.173 0.000 2.709 166 V HA 0.385 4.506 4.120 0.001 0.000 0.308 166 V C -0.489 175.766 176.094 0.268 0.000 1.062 166 V CA -0.739 61.701 62.300 0.235 0.000 0.901 166 V CB 2.049 33.939 31.823 0.111 0.000 1.003 166 V HN 0.755 nan 8.190 nan 0.000 0.425 167 D N 1.074 121.643 120.400 0.281 0.000 2.615 167 D HA 0.709 5.350 4.640 0.001 0.000 0.267 167 D C -0.907 175.459 176.300 0.111 0.000 1.236 167 D CA 0.013 54.064 54.000 0.084 0.000 0.839 167 D CB 2.898 43.595 40.800 -0.172 0.000 1.380 167 D HN 0.784 nan 8.370 nan 0.000 0.433 168 T N -1.835 112.754 114.554 0.058 0.000 2.901 168 T HA 0.627 4.978 4.350 0.001 0.000 0.293 168 T C -1.418 173.353 174.700 0.118 0.000 1.084 168 T CA -0.678 61.491 62.100 0.115 0.000 1.008 168 T CB 1.699 70.575 68.868 0.012 0.000 1.170 168 T HN 0.326 nan 8.240 nan 0.000 0.509 169 Y N 1.340 121.681 120.300 0.067 0.000 2.373 169 Y HA 0.412 4.963 4.550 0.001 0.000 0.327 169 Y C -0.049 175.848 175.900 -0.006 0.000 1.036 169 Y CA -0.879 57.227 58.100 0.010 0.000 1.265 169 Y CB 0.733 39.201 38.460 0.012 0.000 1.108 169 Y HN 0.955 nan 8.280 nan 0.000 0.471 170 K N 4.807 124.869 120.400 -0.562 0.000 3.490 170 K HA -0.265 4.056 4.320 0.001 0.000 0.273 170 K C 0.998 177.449 176.600 -0.249 0.000 0.916 170 K CA 1.151 57.184 56.287 -0.423 0.000 0.718 170 K CB -1.517 30.655 32.500 -0.546 0.000 1.477 170 K HN 1.280 nan 8.250 nan 0.000 0.452 171 G N -0.525 108.110 108.800 -0.274 0.000 2.345 171 G HA2 -0.300 3.661 3.960 0.001 0.000 0.218 171 G HA3 -0.300 3.661 3.960 0.001 0.000 0.218 171 G C 0.166 174.731 174.900 -0.558 0.000 1.058 171 G CA 0.021 44.811 45.100 -0.517 0.000 0.632 171 G HN 0.245 nan 8.290 nan 0.000 0.508 172 L N 1.933 123.040 121.223 -0.192 0.000 2.331 172 L HA 0.537 4.877 4.340 0.001 0.000 0.278 172 L C 0.614 177.462 176.870 -0.037 0.000 1.106 172 L CA -0.536 54.254 54.840 -0.083 0.000 0.824 172 L CB 1.118 43.229 42.059 0.086 0.000 1.142 172 L HN 0.148 nan 8.230 nan 0.000 0.443 173 I N 3.064 123.550 120.570 -0.140 0.000 2.331 173 I HA 0.330 4.501 4.170 0.001 0.000 0.292 173 I C -0.484 175.534 176.117 -0.164 0.000 0.998 173 I CA -0.061 61.206 61.300 -0.055 0.000 1.267 173 I CB 0.850 38.825 38.000 -0.041 0.000 1.386 173 I HN 0.346 nan 8.210 nan 0.000 0.476 174 F N 4.029 124.057 119.950 0.131 0.000 2.593 174 F HA 0.815 5.343 4.527 0.002 0.000 0.320 174 F C 0.189 176.174 175.800 0.307 0.000 1.060 174 F CA -0.570 57.571 58.000 0.235 0.000 0.940 174 F CB 2.031 41.203 39.000 0.287 0.000 1.268 174 F HN 0.426 nan 8.300 nan 0.000 0.475 175 A N 2.010 125.071 122.820 0.402 0.000 2.539 175 A HA 0.743 5.064 4.320 0.001 0.000 0.296 175 A C -1.752 175.592 177.584 -0.400 0.000 1.073 175 A CA -0.622 51.418 52.037 0.005 0.000 0.700 175 A CB 2.026 20.896 19.000 -0.218 0.000 1.296 175 A HN 0.650 nan 8.150 nan 0.000 0.405 176 N N 0.246 118.461 118.700 -0.809 0.000 2.406 176 N HA 0.239 4.980 4.740 0.001 0.000 0.283 176 N C -0.555 174.615 175.510 -0.567 0.000 1.074 176 N CA -0.507 51.993 53.050 -0.918 0.000 0.916 176 N CB 1.164 38.577 38.487 -1.791 0.000 1.639 176 N HN 0.691 nan 8.380 nan 0.000 0.485 177 W N 0.339 121.498 121.300 -0.235 0.000 2.476 177 W HA 0.132 4.792 4.660 0.001 0.000 0.281 177 W C 0.696 177.149 176.519 -0.110 0.000 1.230 177 W CA -0.231 57.038 57.345 -0.128 0.000 1.287 177 W CB 0.253 29.677 29.460 -0.060 0.000 1.108 177 W HN 0.424 nan 8.180 nan 0.000 0.567 178 D N 0.722 121.183 120.400 0.102 0.000 2.346 178 D HA -0.020 4.621 4.640 0.001 0.000 0.260 178 D C 1.449 177.741 176.300 -0.013 0.000 1.252 178 D CA 0.575 54.629 54.000 0.091 0.000 0.895 178 D CB 1.139 42.068 40.800 0.214 0.000 1.097 178 D HN 0.025 nan 8.370 nan 0.000 0.489 179 T N 0.573 115.142 114.554 0.025 0.000 3.072 179 T HA -0.057 4.293 4.350 0.001 0.000 0.266 179 T C 1.146 175.829 174.700 -0.028 0.000 1.127 179 T CA 0.735 62.834 62.100 -0.002 0.000 1.107 179 T CB 0.041 68.923 68.868 0.024 0.000 0.910 179 T HN 0.432 nan 8.240 nan 0.000 0.513 180 E N 0.901 121.094 120.200 -0.012 0.000 2.474 180 E HA 0.401 4.752 4.350 0.001 0.000 0.194 180 E C 0.980 177.337 176.600 -0.405 0.000 1.041 180 E CA -0.194 56.181 56.400 -0.042 0.000 0.874 180 E CB 0.257 30.059 29.700 0.169 0.000 0.914 180 E HN 0.667 nan 8.360 nan 0.000 0.498 181 A N 3.157 125.606 122.820 -0.619 0.000 2.366 181 A HA 0.255 4.576 4.320 0.001 0.000 0.249 181 A C -2.103 175.098 177.584 -0.639 0.000 1.084 181 A CA -1.152 50.123 52.037 -1.270 0.000 0.794 181 A CB -0.151 18.397 19.000 -0.753 0.000 1.034 181 A HN -0.078 nan 8.150 nan 0.000 0.491 182 P HA 0.105 nan 4.420 nan 0.000 0.272 182 P C -0.624 176.724 177.300 0.081 0.000 1.223 182 P CA -0.325 62.643 63.100 -0.220 0.000 0.784 182 P CB 0.452 32.000 31.700 -0.253 0.000 0.923 183 D N 1.676 122.098 120.400 0.035 0.000 2.362 183 D HA -0.070 4.571 4.640 0.001 0.000 0.238 183 D C 1.343 177.482 176.300 -0.268 0.000 1.212 183 D CA -0.515 53.502 54.000 0.028 0.000 0.902 183 D CB 0.811 41.574 40.800 -0.062 0.000 1.180 183 D HN 0.112 nan 8.370 nan 0.000 0.445 184 L N 1.205 121.863 121.223 -0.943 0.000 1.971 184 L HA -0.272 4.069 4.340 0.001 0.000 0.215 184 L C 2.410 178.947 176.870 -0.556 0.000 1.072 184 L CA 2.262 56.275 54.840 -1.379 0.000 0.758 184 L CB -1.116 40.065 42.059 -1.463 0.000 0.889 184 L HN 0.536 nan 8.230 nan 0.000 0.433 185 K N -0.845 119.345 120.400 -0.349 0.000 2.020 185 K HA -0.166 4.155 4.320 0.001 0.000 0.212 185 K C 1.969 178.494 176.600 -0.125 0.000 1.050 185 K CA 2.439 58.616 56.287 -0.184 0.000 0.929 185 K CB -0.953 31.488 32.500 -0.097 0.000 0.714 185 K HN 0.491 nan 8.250 nan 0.000 0.443 186 T N -0.143 114.342 114.554 -0.115 0.000 2.684 186 T HA -0.183 4.168 4.350 0.001 0.000 0.267 186 T C 1.502 176.166 174.700 -0.060 0.000 1.036 186 T CA 1.635 63.674 62.100 -0.103 0.000 1.148 186 T CB -0.630 68.157 68.868 -0.135 0.000 0.863 186 T HN 0.363 nan 8.240 nan 0.000 0.436 187 Y N 1.782 121.999 120.300 -0.137 0.000 2.193 187 Y HA -0.107 4.444 4.550 0.001 0.000 0.285 187 Y C 1.884 177.961 175.900 0.295 0.000 1.166 187 Y CA 1.179 59.348 58.100 0.116 0.000 1.181 187 Y CB -0.507 38.048 38.460 0.160 0.000 0.976 187 Y HN 0.149 nan 8.280 nan 0.000 0.520 188 L N -0.508 120.800 121.223 0.141 0.000 2.549 188 L HA -0.113 4.228 4.340 0.001 0.000 0.229 188 L C 1.880 178.811 176.870 0.102 0.000 1.158 188 L CA 0.857 55.669 54.840 -0.048 0.000 0.842 188 L CB -0.879 41.009 42.059 -0.285 0.000 0.952 188 L HN 0.365 nan 8.230 nan 0.000 0.452 189 S N 1.189 116.982 115.700 0.155 0.000 3.736 189 S HA -0.317 4.154 4.470 0.001 0.000 0.627 189 S C 0.694 175.396 174.600 0.170 0.000 2.426 189 S CA 1.700 60.016 58.200 0.194 0.000 4.022 189 S CB -0.898 62.520 63.200 0.365 0.000 0.237 189 S HN 0.750 nan 8.310 nan 0.000 0.967 190 D N 1.371 121.934 120.400 0.272 0.000 2.434 190 D HA 0.537 5.178 4.640 0.001 0.000 0.232 190 D C 0.781 177.266 176.300 0.309 0.000 1.166 190 D CA 0.697 54.857 54.000 0.266 0.000 0.830 190 D CB -0.460 40.531 40.800 0.317 0.000 0.960 190 D HN 0.728 nan 8.370 nan 0.000 0.497 191 A N 0.297 123.293 122.820 0.294 0.000 2.238 191 A HA 0.026 4.347 4.320 0.001 0.000 0.210 191 A C 2.125 179.766 177.584 0.094 0.000 1.179 191 A CA 0.845 53.037 52.037 0.259 0.000 0.827 191 A CB -0.564 18.654 19.000 0.364 0.000 0.856 191 A HN 0.352 nan 8.150 nan 0.000 0.488 192 T N -1.448 113.087 114.554 -0.031 0.000 2.759 192 T HA -0.082 4.268 4.350 0.001 0.000 0.269 192 T C -0.293 174.403 174.700 -0.006 0.000 1.042 192 T CA 1.534 63.564 62.100 -0.117 0.000 1.140 192 T CB -1.485 67.285 68.868 -0.164 0.000 0.864 192 T HN 0.308 nan 8.240 nan 0.000 0.455 193 P HA -0.055 nan 4.420 nan 0.000 0.216 193 P C 0.773 177.915 177.300 -0.264 0.000 1.150 193 P CA 1.052 64.027 63.100 -0.208 0.000 0.837 193 P CB -0.265 31.212 31.700 -0.373 0.000 0.786 194 Y N -1.682 118.548 120.300 -0.117 0.000 2.314 194 Y HA -0.034 4.516 4.550 0.001 0.000 0.293 194 Y C 2.430 178.393 175.900 0.106 0.000 1.129 194 Y CA 1.018 59.073 58.100 -0.075 0.000 1.201 194 Y CB -0.980 37.383 38.460 -0.162 0.000 0.999 194 Y HN -0.110 nan 8.280 nan 0.000 0.541 195 M N -0.526 119.242 119.600 0.281 0.000 2.200 195 M HA -0.175 4.305 4.480 0.001 0.000 0.265 195 M C 1.264 177.711 176.300 0.244 0.000 1.066 195 M CA 1.325 56.834 55.300 0.347 0.000 1.127 195 M CB -0.223 32.525 32.600 0.247 0.000 1.379 195 M HN 0.090 nan 8.290 nan 0.000 0.420 196 D N 0.377 120.887 120.400 0.183 0.000 2.221 196 D HA -0.118 4.522 4.640 0.001 0.000 0.204 196 D C 2.045 178.385 176.300 0.067 0.000 0.982 196 D CA 1.092 55.161 54.000 0.115 0.000 0.857 196 D CB -0.322 40.509 40.800 0.052 0.000 0.934 196 D HN 0.164 nan 8.370 nan 0.000 0.475 197 V N 0.796 120.764 119.914 0.090 0.000 2.453 197 V HA -0.245 3.875 4.120 0.001 0.000 0.252 197 V C 2.245 178.457 176.094 0.197 0.000 1.068 197 V CA 1.595 63.958 62.300 0.106 0.000 1.070 197 V CB -0.356 31.577 31.823 0.183 0.000 0.664 197 V HN 0.274 nan 8.190 nan 0.000 0.461 198 M N -1.398 118.344 119.600 0.236 0.000 2.657 198 M HA 0.159 4.640 4.480 0.001 0.000 0.262 198 M C 1.720 178.088 176.300 0.112 0.000 1.213 198 M CA 1.212 56.664 55.300 0.254 0.000 1.182 198 M CB 0.333 33.073 32.600 0.232 0.000 1.303 198 M HN 0.210 nan 8.290 nan 0.000 0.501 199 L N -0.532 120.727 121.223 0.061 0.000 2.477 199 L HA 0.096 4.437 4.340 0.001 0.000 0.220 199 L C 0.405 177.263 176.870 -0.019 0.000 1.106 199 L CA 0.384 55.234 54.840 0.017 0.000 0.851 199 L CB -0.019 42.051 42.059 0.018 0.000 0.994 199 L HN 0.220 nan 8.230 nan 0.000 0.462 200 D N -0.505 119.883 120.400 -0.020 0.000 2.804 200 D HA 0.104 4.745 4.640 0.001 0.000 0.308 200 D C 1.478 177.733 176.300 -0.075 0.000 1.371 200 D CA -0.040 53.925 54.000 -0.059 0.000 0.823 200 D CB 0.374 41.137 40.800 -0.061 0.000 1.126 200 D HN -0.049 nan 8.370 nan 0.000 0.467 201 R N -0.843 119.610 120.500 -0.079 0.000 2.235 201 R HA 0.087 4.428 4.340 0.001 0.000 0.213 201 R C 0.762 176.997 176.300 -0.108 0.000 1.059 201 R CA 0.669 56.692 56.100 -0.128 0.000 0.997 201 R CB 0.284 30.486 30.300 -0.163 0.000 0.884 201 R HN 0.078 nan 8.270 nan 0.000 0.462 202 T N -1.378 113.132 114.554 -0.072 0.000 2.864 202 T HA 0.131 4.482 4.350 0.001 0.000 0.299 202 T C -0.156 174.511 174.700 -0.056 0.000 1.166 202 T CA -0.685 61.379 62.100 -0.060 0.000 1.007 202 T CB 2.122 70.970 68.868 -0.033 0.000 1.219 202 T HN -0.080 nan 8.240 nan 0.000 0.506 203 E N 1.500 121.668 120.200 -0.052 0.000 2.358 203 E HA 0.255 4.606 4.350 0.001 0.000 0.195 203 E C 1.804 178.377 176.600 -0.044 0.000 1.010 203 E CA 1.301 57.670 56.400 -0.052 0.000 0.856 203 E CB -0.275 29.397 29.700 -0.048 0.000 0.795 203 E HN 0.646 nan 8.360 nan 0.000 0.504 204 A N -0.279 122.520 122.820 -0.035 0.000 2.167 204 A HA 0.250 4.571 4.320 0.001 0.000 0.214 204 A C 0.947 178.516 177.584 -0.025 0.000 1.151 204 A CA 0.690 52.711 52.037 -0.027 0.000 0.735 204 A CB -0.091 18.899 19.000 -0.017 0.000 0.802 204 A HN 0.184 nan 8.150 nan 0.000 0.467 205 V N -1.636 118.260 119.914 -0.030 0.000 3.694 205 V HA -0.198 3.923 4.120 0.001 0.000 0.527 205 V C 0.265 176.362 176.094 0.004 0.000 0.682 205 V CA 1.021 63.307 62.300 -0.024 0.000 2.088 205 V CB -0.970 30.838 31.823 -0.026 0.000 2.491 205 V HN 1.369 nan 8.190 nan 0.000 0.515 206 T N 0.970 115.553 114.554 0.049 0.000 2.940 206 T HA 0.857 5.207 4.350 0.001 0.000 0.288 206 T C -0.671 174.063 174.700 0.058 0.000 1.033 206 T CA -0.366 61.770 62.100 0.061 0.000 1.033 206 T CB 2.030 70.964 68.868 0.110 0.000 1.079 206 T HN 0.892 nan 8.240 nan 0.000 0.496 207 Q N -0.019 119.719 119.800 -0.103 0.000 2.359 207 Q HA 0.711 5.052 4.340 0.001 0.000 0.275 207 Q C -1.372 174.354 176.000 -0.457 0.000 1.082 207 Q CA -1.199 54.455 55.803 -0.248 0.000 0.849 207 Q CB 2.800 31.443 28.738 -0.158 0.000 1.377 207 Q HN 0.587 nan 8.270 nan 0.000 0.452 208 V N 2.288 121.839 119.914 -0.606 0.000 2.459 208 V HA 0.430 4.551 4.120 0.001 0.000 0.295 208 V C -0.538 175.392 176.094 -0.272 0.000 1.029 208 V CA -0.646 61.344 62.300 -0.517 0.000 0.874 208 V CB 1.167 32.474 31.823 -0.860 0.000 0.985 208 V HN 0.646 nan 8.190 nan 0.000 0.438 209 I N 5.416 125.911 120.570 -0.125 0.000 2.648 209 I HA 0.094 4.265 4.170 0.001 0.000 0.284 209 I C 0.862 176.945 176.117 -0.057 0.000 1.153 209 I CA 0.255 61.516 61.300 -0.065 0.000 1.426 209 I CB 0.980 38.980 38.000 -0.000 0.000 1.381 209 I HN 0.595 nan 8.210 nan 0.000 0.571 210 T N 4.967 119.479 114.554 -0.069 0.000 2.902 210 T HA 0.368 4.719 4.350 0.001 0.000 0.301 210 T C 0.362 175.034 174.700 -0.046 0.000 1.012 210 T CA 0.299 62.349 62.100 -0.084 0.000 1.151 210 T CB 0.597 69.407 68.868 -0.097 0.000 0.946 210 T HN 1.044 nan 8.240 nan 0.000 0.542 211 G N 3.383 112.146 108.800 -0.062 0.000 3.353 211 G HA2 -0.042 3.919 3.960 0.001 0.000 0.682 211 G HA3 -0.042 3.919 3.960 0.001 0.000 0.682 211 G C -0.739 174.179 174.900 0.030 0.000 1.192 211 G CA -0.899 44.184 45.100 -0.028 0.000 1.111 211 G HN 0.788 nan 8.290 nan 0.000 0.493 212 M N 2.515 122.109 119.600 -0.010 0.000 2.238 212 M HA 0.550 5.031 4.480 0.001 0.000 0.350 212 M C 0.287 176.570 176.300 -0.028 0.000 1.138 212 M CA -0.736 54.581 55.300 0.028 0.000 1.040 212 M CB 1.306 33.872 32.600 -0.058 0.000 1.639 212 M HN 0.634 nan 8.290 nan 0.000 0.451 213 Q N 4.708 124.519 119.800 0.019 0.000 2.278 213 Q HA 0.363 4.704 4.340 0.001 0.000 0.257 213 Q C -1.488 174.465 176.000 -0.078 0.000 0.928 213 Q CA -0.389 55.404 55.803 -0.016 0.000 0.932 213 Q CB 1.120 29.885 28.738 0.046 0.000 1.221 213 Q HN 0.626 nan 8.270 nan 0.000 0.434 214 K N 2.743 123.042 120.400 -0.168 0.000 2.323 214 K HA 0.487 4.808 4.320 0.001 0.000 0.259 214 K C -1.033 175.562 176.600 -0.010 0.000 0.947 214 K CA -0.593 55.547 56.287 -0.244 0.000 0.819 214 K CB 2.003 34.113 32.500 -0.651 0.000 1.109 214 K HN 0.740 nan 8.250 nan 0.000 0.429 215 T N -1.997 112.638 114.554 0.135 0.000 2.883 215 T HA 0.510 4.861 4.350 0.001 0.000 0.301 215 T C -0.630 174.206 174.700 0.227 0.000 1.158 215 T CA -0.820 61.375 62.100 0.159 0.000 1.007 215 T CB 1.367 70.329 68.868 0.156 0.000 1.186 215 T HN 0.144 nan 8.240 nan 0.000 0.499 216 V N 2.004 122.030 119.914 0.185 0.000 2.483 216 V HA 0.622 4.743 4.120 0.001 0.000 0.295 216 V C -0.418 175.788 176.094 0.187 0.000 1.035 216 V CA -0.823 61.590 62.300 0.189 0.000 0.896 216 V CB 1.303 33.210 31.823 0.140 0.000 0.986 216 V HN 0.838 nan 8.190 nan 0.000 0.447 217 I N 6.094 126.792 120.570 0.214 0.000 2.512 217 I HA 0.359 4.530 4.170 0.001 0.000 0.287 217 I C -2.467 173.762 176.117 0.186 0.000 1.069 217 I CA -1.815 59.616 61.300 0.219 0.000 1.056 217 I CB 3.216 41.411 38.000 0.325 0.000 1.229 217 I HN 0.436 nan 8.210 nan 0.000 0.429 218 P HA 0.121 nan 4.420 nan 0.000 0.237 218 P C -0.632 176.747 177.300 0.131 0.000 1.788 218 P CA -0.003 63.166 63.100 0.115 0.000 1.061 218 P CB -0.239 31.509 31.700 0.080 0.000 1.967 219 C N 0.492 119.890 119.300 0.164 0.000 3.311 219 C HA 0.501 4.962 4.460 0.001 0.000 0.325 219 C C -0.364 174.737 174.990 0.185 0.000 1.352 219 C CA -1.144 57.987 59.018 0.189 0.000 1.308 219 C CB 1.311 29.193 27.740 0.237 0.000 1.619 219 C HN 0.361 nan 8.230 nan 0.000 0.469 220 N N 1.499 120.334 118.700 0.226 0.000 2.530 220 N HA 0.097 4.838 4.740 0.001 0.000 0.273 220 N C 1.237 176.718 175.510 -0.048 0.000 1.173 220 N CA 0.159 53.267 53.050 0.097 0.000 0.967 220 N CB 0.783 39.257 38.487 -0.023 0.000 1.109 220 N HN 1.018 nan 8.380 nan 0.000 0.453 221 W N 4.781 126.081 121.300 -0.001 0.000 2.364 221 W HA -0.098 4.563 4.660 0.001 0.000 0.281 221 W C 0.834 177.196 176.519 -0.261 0.000 1.219 221 W CA 0.329 57.613 57.345 -0.101 0.000 1.220 221 W CB -0.502 29.042 29.460 0.141 0.000 1.127 221 W HN 0.520 nan 8.180 nan 0.000 0.556 222 K N 0.106 119.862 120.400 -1.074 0.000 2.097 222 K HA -0.141 4.180 4.320 0.001 0.000 0.206 222 K C 1.842 178.043 176.600 -0.666 0.000 1.049 222 K CA 1.707 57.405 56.287 -0.981 0.000 0.933 222 K CB -0.621 31.292 32.500 -0.978 0.000 0.717 222 K HN 0.006 nan 8.250 nan 0.000 0.442 223 F N 1.038 120.634 119.950 -0.589 0.000 2.134 223 F HA -0.173 4.355 4.527 0.001 0.000 0.299 223 F C 2.513 177.593 175.800 -1.201 0.000 1.097 223 F CA 1.182 58.701 58.000 -0.802 0.000 1.264 223 F CB -0.833 37.627 39.000 -0.901 0.000 1.001 223 F HN 0.023 nan 8.300 nan 0.000 0.479 224 A N -0.048 121.907 122.820 -1.443 0.000 1.854 224 A HA 0.031 4.352 4.320 0.001 0.000 0.214 224 A C 2.438 179.326 177.584 -1.160 0.000 1.192 224 A CA 1.668 52.527 52.037 -1.964 0.000 0.611 224 A CB -1.377 15.972 19.000 -2.750 0.000 0.832 224 A HN 0.273 nan 8.150 nan 0.000 0.442 225 A N -0.476 121.741 122.820 -1.006 0.000 1.908 225 A HA -0.216 4.104 4.320 0.001 0.000 0.218 225 A C 2.078 179.346 177.584 -0.527 0.000 1.181 225 A CA 1.875 53.671 52.037 -0.402 0.000 0.627 225 A CB -0.570 18.465 19.000 0.058 0.000 0.818 225 A HN 0.645 nan 8.150 nan 0.000 0.445 226 E N -0.459 119.191 120.200 -0.916 0.000 2.051 226 E HA -0.290 4.061 4.350 0.001 0.000 0.192 226 E C 2.239 178.623 176.600 -0.359 0.000 0.991 226 E CA 1.575 57.401 56.400 -0.958 0.000 0.799 226 E CB -0.214 29.038 29.700 -0.747 0.000 0.748 226 E HN 0.785 nan 8.360 nan 0.000 0.449 227 Q N -0.558 119.122 119.800 -0.200 0.000 2.061 227 Q HA -0.189 4.152 4.340 0.001 0.000 0.204 227 Q C 1.906 177.911 176.000 0.008 0.000 0.984 227 Q CA 1.872 57.654 55.803 -0.035 0.000 0.846 227 Q CB -0.218 28.599 28.738 0.132 0.000 0.902 227 Q HN 0.251 nan 8.270 nan 0.000 0.421 228 F N -0.591 119.342 119.950 -0.028 0.000 2.502 228 F HA -0.090 4.438 4.527 0.001 0.000 0.298 228 F C 2.339 178.239 175.800 0.167 0.000 1.111 228 F CA 0.542 58.606 58.000 0.108 0.000 1.445 228 F CB -0.415 38.744 39.000 0.265 0.000 1.081 228 F HN 0.353 nan 8.300 nan 0.000 0.558 229 C N -1.862 117.551 119.300 0.187 0.000 2.507 229 C HA 0.129 4.590 4.460 0.001 0.000 0.280 229 C C 2.403 177.511 174.990 0.196 0.000 1.345 229 C CA 1.218 60.332 59.018 0.160 0.000 1.736 229 C CB -0.680 27.049 27.740 -0.017 0.000 2.060 229 C HN 0.378 nan 8.230 nan 0.000 0.498 230 S N -1.242 114.518 115.700 0.099 0.000 2.800 230 S HA 0.169 4.639 4.470 0.001 0.000 0.266 230 S C -0.422 174.203 174.600 0.041 0.000 1.029 230 S CA 0.031 58.307 58.200 0.125 0.000 1.302 230 S CB -0.377 62.845 63.200 0.036 0.000 1.212 230 S HN 0.579 nan 8.310 nan 0.000 0.683 231 D N 1.892 122.220 120.400 -0.121 0.000 2.772 231 D HA 0.293 4.934 4.640 0.001 0.000 0.273 231 D C 0.751 177.061 176.300 0.017 0.000 1.233 231 D CA -0.277 53.711 54.000 -0.021 0.000 0.984 231 D CB 0.591 41.400 40.800 0.013 0.000 1.000 231 D HN 0.312 nan 8.370 nan 0.000 0.514 232 M N 2.022 121.625 119.600 0.005 0.000 2.419 232 M HA -0.030 4.451 4.480 0.001 0.000 0.264 232 M C 1.151 177.615 176.300 0.272 0.000 1.082 232 M CA 0.929 56.276 55.300 0.078 0.000 1.119 232 M CB -0.329 32.296 32.600 0.042 0.000 1.398 232 M HN 0.326 nan 8.290 nan 0.000 0.453 233 Y N 1.148 121.542 120.300 0.155 0.000 2.139 233 Y HA -0.375 4.176 4.550 0.002 0.000 0.282 233 Y C 2.605 178.446 175.900 -0.099 0.000 1.179 233 Y CA 2.623 60.669 58.100 -0.091 0.000 1.161 233 Y CB -0.929 37.492 38.460 -0.065 0.000 0.970 233 Y HN 0.637 nan 8.280 nan 0.000 0.511 234 H N -1.290 117.730 119.070 -0.084 0.000 2.387 234 H HA -0.011 4.546 4.556 0.001 0.000 0.299 234 H C 2.042 177.282 175.328 -0.146 0.000 1.090 234 H CA 1.470 57.396 56.048 -0.203 0.000 1.332 234 H CB -0.942 28.736 29.762 -0.140 0.000 1.386 234 H HN 0.368 nan 8.280 nan 0.000 0.516 235 A N 1.174 123.523 122.820 -0.785 0.000 1.968 235 A HA 0.089 4.410 4.320 0.001 0.000 0.217 235 A C 2.730 180.290 177.584 -0.040 0.000 1.169 235 A CA 0.985 52.814 52.037 -0.347 0.000 0.638 235 A CB -1.000 17.905 19.000 -0.158 0.000 0.812 235 A HN 0.588 nan 8.150 nan 0.000 0.446 236 G N -0.995 107.826 108.800 0.034 0.000 2.744 236 G HA2 0.140 4.101 3.960 0.001 0.000 0.211 236 G HA3 0.140 4.101 3.960 0.001 0.000 0.211 236 G C 1.231 176.064 174.900 -0.113 0.000 1.143 236 G CA 1.686 46.865 45.100 0.133 0.000 0.788 236 G HN 0.640 nan 8.290 nan 0.000 0.534 237 T N -2.893 111.506 114.554 -0.258 0.000 2.818 237 T HA 0.325 4.676 4.350 0.001 0.000 0.177 237 T C 1.988 176.563 174.700 -0.209 0.000 0.760 237 T CA -0.000 61.926 62.100 -0.290 0.000 1.490 237 T CB 0.239 68.809 68.868 -0.496 0.000 2.555 237 T HN -0.048 nan 8.240 nan 0.000 0.410 238 M N 0.535 119.993 119.600 -0.237 0.000 2.571 238 M HA 0.438 4.919 4.480 0.001 0.000 0.259 238 M C 2.643 178.812 176.300 -0.218 0.000 1.205 238 M CA 0.485 55.669 55.300 -0.194 0.000 1.138 238 M CB 0.005 32.498 32.600 -0.180 0.000 1.329 238 M HN 0.596 nan 8.290 nan 0.000 0.503 239 A N 0.313 122.965 122.820 -0.280 0.000 1.927 239 A HA -0.203 4.118 4.320 0.001 0.000 0.220 239 A C 1.319 178.589 177.584 -0.524 0.000 1.185 239 A CA 1.705 53.497 52.037 -0.408 0.000 0.639 239 A CB -0.760 17.987 19.000 -0.422 0.000 0.820 239 A HN 0.540 nan 8.150 nan 0.000 0.451 240 H N -1.232 117.748 119.070 -0.150 0.000 2.467 240 H HA 0.357 4.913 4.556 0.001 0.000 0.275 240 H C 1.230 176.425 175.328 -0.221 0.000 1.131 240 H CA -0.280 55.638 56.048 -0.217 0.000 0.989 240 H CB -0.086 29.591 29.762 -0.143 0.000 1.696 240 H HN 0.390 nan 8.280 nan 0.000 0.574 241 L N 0.527 121.691 121.223 -0.098 0.000 2.083 241 L HA -0.183 4.158 4.340 0.001 0.000 0.209 241 L C 2.499 179.300 176.870 -0.115 0.000 1.083 241 L CA 1.720 56.507 54.840 -0.089 0.000 0.752 241 L CB -0.260 41.745 42.059 -0.090 0.000 0.899 241 L HN 0.276 nan 8.230 nan 0.000 0.433 242 S N -0.396 115.213 115.700 -0.152 0.000 2.406 242 S HA -0.064 4.407 4.470 0.001 0.000 0.228 242 S C 2.081 176.529 174.600 -0.254 0.000 1.020 242 S CA 0.727 58.827 58.200 -0.166 0.000 0.965 242 S CB -0.784 62.320 63.200 -0.159 0.000 0.798 242 S HN 0.399 nan 8.310 nan 0.000 0.488 243 G N 1.613 110.149 108.800 -0.439 0.000 2.418 243 G HA2 -0.109 3.852 3.960 0.001 0.000 0.217 243 G HA3 -0.109 3.852 3.960 0.001 0.000 0.217 243 G C 1.430 175.994 174.900 -0.560 0.000 1.158 243 G CA 1.012 45.554 45.100 -0.930 0.000 0.771 243 G HN 0.471 nan 8.290 nan 0.000 0.545 244 V N 0.887 120.647 119.914 -0.257 0.000 2.343 244 V HA -0.105 4.016 4.120 0.001 0.000 0.247 244 V C 2.883 178.994 176.094 0.028 0.000 1.051 244 V CA 1.266 63.585 62.300 0.031 0.000 1.036 244 V CB -0.405 31.447 31.823 0.047 0.000 0.654 244 V HN 0.330 nan 8.190 nan 0.000 0.451 245 L N 0.757 121.963 121.223 -0.028 0.000 2.083 245 L HA -0.175 4.166 4.340 0.001 0.000 0.209 245 L C 2.738 179.631 176.870 0.037 0.000 1.083 245 L CA 1.939 56.777 54.840 -0.003 0.000 0.752 245 L CB -0.589 41.452 42.059 -0.030 0.000 0.899 245 L HN 0.597 nan 8.230 nan 0.000 0.433 246 S N -1.101 114.622 115.700 0.039 0.000 2.406 246 S HA -0.129 4.341 4.470 0.001 0.000 0.228 246 S C 1.970 176.769 174.600 0.332 0.000 1.020 246 S CA 1.046 59.346 58.200 0.166 0.000 0.965 246 S CB -0.294 62.952 63.200 0.076 0.000 0.798 246 S HN 0.504 nan 8.310 nan 0.000 0.488 247 S N 0.621 116.505 115.700 0.308 0.000 2.524 247 S HA 0.385 4.855 4.470 0.001 0.000 0.216 247 S C 0.626 175.301 174.600 0.124 0.000 0.987 247 S CA -0.541 57.835 58.200 0.294 0.000 0.909 247 S CB -0.557 62.879 63.200 0.394 0.000 0.781 247 S HN 0.457 nan 8.310 nan 0.000 0.521 248 L N 1.788 123.069 121.223 0.098 0.000 2.466 248 L HA 0.417 4.758 4.340 0.001 0.000 0.257 248 L C -2.336 174.550 176.870 0.026 0.000 1.189 248 L CA -2.385 52.486 54.840 0.052 0.000 0.813 248 L CB 0.129 42.214 42.059 0.043 0.000 1.118 248 L HN 0.004 nan 8.230 nan 0.000 0.471 249 P HA 0.131 nan 4.420 nan 0.000 0.274 249 P C -2.139 175.163 177.300 0.005 0.000 1.231 249 P CA -1.091 62.009 63.100 -0.001 0.000 0.790 249 P CB 0.237 31.936 31.700 -0.001 0.000 0.951 250 P HA -0.222 nan 4.420 nan 0.000 0.216 250 P C 1.178 178.480 177.300 0.003 0.000 1.150 250 P CA 1.441 64.543 63.100 0.003 0.000 0.843 250 P CB -0.186 31.514 31.700 -0.000 0.000 0.787 251 E N -1.025 119.176 120.200 0.002 0.000 2.482 251 E HA -0.054 4.297 4.350 0.001 0.000 0.196 251 E C 0.523 177.125 176.600 0.004 0.000 1.047 251 E CA 0.567 56.969 56.400 0.002 0.000 0.869 251 E CB -0.433 29.268 29.700 0.001 0.000 0.836 251 E HN 0.304 nan 8.360 nan 0.000 0.520 252 M N 2.072 121.675 119.600 0.006 0.000 2.404 252 M HA 0.243 4.724 4.480 0.001 0.000 0.338 252 M C -0.808 175.496 176.300 0.007 0.000 1.150 252 M CA -0.764 54.540 55.300 0.007 0.000 1.016 252 M CB 1.663 34.270 32.600 0.011 0.000 1.672 252 M HN -0.058 nan 8.290 nan 0.000 0.448 253 D N 0.981 121.383 120.400 0.004 0.000 2.654 253 D HA 0.403 5.043 4.640 0.001 0.000 0.255 253 D C 0.546 176.846 176.300 -0.000 0.000 1.101 253 D CA -0.807 53.194 54.000 0.001 0.000 1.116 253 D CB 0.746 41.544 40.800 -0.003 0.000 1.348 253 D HN 0.474 nan 8.370 nan 0.000 0.609 254 L N -0.124 121.095 121.223 -0.006 0.000 2.079 254 L HA -0.164 4.177 4.340 0.001 0.000 0.210 254 L C 2.317 179.182 176.870 -0.008 0.000 1.081 254 L CA 1.752 56.587 54.840 -0.008 0.000 0.752 254 L CB -0.742 41.307 42.059 -0.017 0.000 0.896 254 L HN 0.587 nan 8.230 nan 0.000 0.433 255 S N -0.745 114.951 115.700 -0.007 0.000 2.469 255 S HA -0.232 4.238 4.470 0.001 0.000 0.238 255 S C 1.621 176.219 174.600 -0.002 0.000 0.998 255 S CA 0.922 59.118 58.200 -0.006 0.000 0.957 255 S CB -0.319 62.878 63.200 -0.005 0.000 0.764 255 S HN 0.551 nan 8.310 nan 0.000 0.514 256 Q N 0.445 120.244 119.800 -0.001 0.000 2.280 256 Q HA 0.321 4.661 4.340 0.001 0.000 0.202 256 Q C -0.899 175.102 176.000 0.002 0.000 0.903 256 Q CA -0.101 55.703 55.803 0.002 0.000 0.948 256 Q CB 0.740 29.481 28.738 0.005 0.000 1.058 256 Q HN 0.385 nan 8.270 nan 0.000 0.493 257 V N 2.428 122.340 119.914 -0.003 0.000 2.376 257 V HA 0.172 4.293 4.120 0.001 0.000 0.287 257 V C -0.400 175.683 176.094 -0.019 0.000 1.015 257 V CA -0.938 61.356 62.300 -0.009 0.000 0.834 257 V CB 1.313 33.132 31.823 -0.006 0.000 1.001 257 V HN 0.182 nan 8.190 nan 0.000 0.428 258 K N 5.321 125.706 120.400 -0.025 0.000 2.262 258 K HA 0.594 4.915 4.320 0.001 0.000 0.282 258 K C -0.614 175.943 176.600 -0.073 0.000 1.066 258 K CA -0.476 55.792 56.287 -0.031 0.000 0.901 258 K CB 1.713 34.203 32.500 -0.017 0.000 1.089 258 K HN 0.586 nan 8.250 nan 0.000 0.476 259 L N 6.035 127.212 121.223 -0.077 0.000 2.385 259 L HA 0.219 4.560 4.340 0.001 0.000 0.281 259 L C -1.752 175.021 176.870 -0.162 0.000 1.106 259 L CA -2.014 52.728 54.840 -0.163 0.000 0.856 259 L CB 0.582 42.592 42.059 -0.083 0.000 1.186 259 L HN 0.710 nan 8.230 nan 0.000 0.453 260 P HA -0.079 nan 4.420 nan 0.000 0.263 260 P C -0.730 176.561 177.300 -0.016 0.000 1.175 260 P CA 0.075 63.082 63.100 -0.155 0.000 0.761 260 P CB 0.912 32.486 31.700 -0.211 0.000 0.794 261 S N 1.997 117.743 115.700 0.076 0.000 2.512 261 S HA 0.458 4.929 4.470 0.001 0.000 0.291 261 S C -0.491 174.214 174.600 0.175 0.000 1.151 261 S CA -0.239 58.062 58.200 0.168 0.000 1.120 261 S CB -1.095 62.196 63.200 0.151 0.000 1.029 261 S HN 0.637 nan 8.310 nan 0.000 0.485 262 S N 2.825 118.643 115.700 0.197 0.000 2.852 262 S HA 0.476 4.947 4.470 0.001 0.000 0.302 262 S C -0.610 174.039 174.600 0.081 0.000 0.615 262 S CA -0.137 58.167 58.200 0.173 0.000 0.649 262 S CB -0.432 62.857 63.200 0.148 0.000 0.887 262 S HN 1.405 nan 8.310 nan 0.000 0.603 263 G N 3.374 112.106 108.800 -0.114 0.000 2.387 263 G HA2 0.578 4.539 3.960 0.001 0.000 0.294 263 G HA3 0.578 4.539 3.960 0.001 0.000 0.294 263 G C -1.828 172.660 174.900 -0.687 0.000 1.509 263 G CA -0.634 44.196 45.100 -0.451 0.000 0.806 263 G HN 0.753 nan 8.290 nan 0.000 0.546 264 N N -0.762 117.183 118.700 -1.259 0.000 2.697 264 N HA 0.688 5.429 4.740 0.001 0.000 0.272 264 N C -0.996 173.526 175.510 -1.647 0.000 1.381 264 N CA -0.829 51.518 53.050 -1.171 0.000 0.797 264 N CB 2.394 40.415 38.487 -0.776 0.000 1.523 264 N HN 0.616 nan 8.380 nan 0.000 0.518 265 Q N 0.743 119.963 119.800 -0.966 0.000 2.345 265 Q HA 0.455 4.796 4.340 0.001 0.000 0.275 265 Q C -1.916 173.932 176.000 -0.253 0.000 1.063 265 Q CA -0.630 54.780 55.803 -0.655 0.000 0.819 265 Q CB 1.864 30.373 28.738 -0.383 0.000 1.356 265 Q HN 0.579 nan 8.270 nan 0.000 0.418 266 F N 3.028 122.825 119.950 -0.256 0.000 2.469 266 F HA 0.604 5.131 4.527 0.001 0.000 0.332 266 F C -1.128 174.592 175.800 -0.133 0.000 1.103 266 F CA -0.728 57.162 58.000 -0.183 0.000 0.979 266 F CB 1.326 40.031 39.000 -0.492 0.000 1.137 266 F HN 0.522 nan 8.300 nan 0.000 0.463 267 R N 5.142 125.023 120.500 -1.032 0.000 2.439 267 R HA 0.739 5.080 4.340 0.001 0.000 0.310 267 R C -1.047 174.481 176.300 -1.286 0.000 0.955 267 R CA -0.794 54.787 56.100 -0.866 0.000 0.853 267 R CB 1.308 31.377 30.300 -0.386 0.000 1.171 267 R HN 0.924 nan 8.270 nan 0.000 0.449 268 A N 3.682 125.924 122.820 -0.963 0.000 2.498 268 A HA 0.034 4.355 4.320 0.001 0.000 0.239 268 A C 1.014 178.492 177.584 -0.178 0.000 1.068 268 A CA -0.029 51.773 52.037 -0.392 0.000 0.766 268 A CB 0.448 19.479 19.000 0.051 0.000 1.003 268 A HN 1.050 nan 8.150 nan 0.000 0.497 269 K N 0.740 121.169 120.400 0.048 0.000 2.103 269 K HA -0.128 4.193 4.320 0.001 0.000 0.207 269 K C 0.092 176.771 176.600 0.131 0.000 1.048 269 K CA 1.461 57.805 56.287 0.094 0.000 0.930 269 K CB 0.024 32.627 32.500 0.172 0.000 0.716 269 K HN 0.736 nan 8.250 nan 0.000 0.444 270 W N -1.875 119.364 121.300 -0.102 0.000 3.217 270 W HA 0.375 5.036 4.660 0.001 0.000 0.323 270 W C 0.052 176.286 176.519 -0.476 0.000 1.216 270 W CA 0.253 57.479 57.345 -0.199 0.000 1.194 270 W CB 1.693 31.093 29.460 -0.100 0.000 1.397 270 W HN 0.203 nan 8.180 nan 0.000 0.537 271 G N 1.620 109.300 108.800 -1.867 0.000 2.238 271 G HA2 0.111 4.071 3.960 0.001 0.000 0.217 271 G HA3 0.111 4.071 3.960 0.001 0.000 0.217 271 G C 1.055 174.750 174.900 -2.009 0.000 0.996 271 G CA 0.681 44.278 45.100 -2.506 0.000 0.632 271 G HN 2.248 nan 8.290 nan 0.000 0.503 272 G N -0.400 107.697 108.800 -1.171 0.000 2.159 272 G HA2 -0.239 3.721 3.960 0.001 0.000 0.256 272 G HA3 -0.239 3.721 3.960 0.001 0.000 0.256 272 G C 0.289 175.089 174.900 -0.167 0.000 0.977 272 G CA 0.963 45.701 45.100 -0.603 0.000 0.652 272 G HN 1.403 nan 8.290 nan 0.000 0.531 273 H N 0.436 119.496 119.070 -0.017 0.000 2.679 273 H HA 0.599 5.156 4.556 0.001 0.000 0.369 273 H C 0.823 176.196 175.328 0.075 0.000 1.178 273 H CA 0.624 56.758 56.048 0.143 0.000 1.419 273 H CB 1.291 31.154 29.762 0.169 0.000 1.458 273 H HN 0.856 nan 8.280 nan 0.000 0.605 274 G N -0.827 108.135 108.800 0.269 0.000 2.673 274 G HA2 0.438 4.399 3.960 0.001 0.000 0.292 274 G HA3 0.438 4.399 3.960 0.001 0.000 0.292 274 G C -1.274 173.725 174.900 0.165 0.000 1.450 274 G CA -0.439 44.744 45.100 0.139 0.000 0.837 274 G HN 0.703 nan 8.290 nan 0.000 0.505 275 T N -1.257 113.360 114.554 0.104 0.000 3.047 275 T HA 0.730 5.080 4.350 0.001 0.000 0.340 275 T C -0.201 174.400 174.700 -0.165 0.000 1.421 275 T CA 0.469 62.549 62.100 -0.033 0.000 1.090 275 T CB 1.395 70.293 68.868 0.051 0.000 1.292 275 T HN 1.674 nan 8.240 nan 0.000 0.480 276 G N 1.764 110.137 108.800 -0.712 0.000 2.658 276 G HA2 0.865 4.826 3.960 0.001 0.000 0.292 276 G HA3 0.865 4.826 3.960 0.001 0.000 0.292 276 G C -1.761 172.891 174.900 -0.414 0.000 1.320 276 G CA -0.683 43.999 45.100 -0.696 0.000 0.933 276 G HN 1.057 nan 8.290 nan 0.000 0.476 277 W N -0.848 120.142 121.300 -0.517 0.000 3.064 277 W HA 0.697 5.357 4.660 0.001 0.000 0.328 277 W C -2.335 173.877 176.519 -0.511 0.000 1.210 277 W CA -1.777 55.317 57.345 -0.418 0.000 1.178 277 W CB 0.525 29.848 29.460 -0.228 0.000 1.416 277 W HN 0.414 nan 8.180 nan 0.000 0.568 278 F N 2.625 122.582 119.950 0.012 0.000 2.403 278 F HA 0.479 5.006 4.527 0.001 0.000 0.326 278 F C 0.706 176.571 175.800 0.109 0.000 1.081 278 F CA -0.669 57.280 58.000 -0.085 0.000 1.041 278 F CB 1.040 39.985 39.000 -0.092 0.000 1.234 278 F HN 0.207 nan 8.300 nan 0.000 0.503 279 N N 1.935 120.799 118.700 0.272 0.000 2.430 279 N HA 0.174 4.915 4.740 0.001 0.000 0.292 279 N C 0.044 175.623 175.510 0.115 0.000 1.051 279 N CA -0.101 53.102 53.050 0.255 0.000 0.917 279 N CB 1.494 40.154 38.487 0.288 0.000 1.164 279 N HN 0.638 nan 8.380 nan 0.000 0.484 280 D N -0.744 119.686 120.400 0.050 0.000 2.975 280 D HA -0.250 4.391 4.640 0.001 0.000 0.168 280 D C -0.124 176.157 176.300 -0.033 0.000 1.704 280 D CA 1.582 55.603 54.000 0.036 0.000 1.953 280 D CB -0.622 40.248 40.800 0.117 0.000 1.364 280 D HN 0.550 nan 8.370 nan 0.000 0.409 281 D N -0.003 120.361 120.400 -0.060 0.000 2.455 281 D HA 0.134 4.775 4.640 0.001 0.000 0.234 281 D C 0.604 176.852 176.300 -0.086 0.000 1.224 281 D CA -0.080 53.902 54.000 -0.030 0.000 0.999 281 D CB -0.650 40.128 40.800 -0.037 0.000 1.072 281 D HN 0.083 nan 8.370 nan 0.000 0.514 282 F N 1.627 121.633 119.950 0.094 0.000 2.771 282 F HA 0.076 4.604 4.527 0.001 0.000 0.299 282 F C 2.340 178.170 175.800 0.051 0.000 1.177 282 F CA 0.286 58.341 58.000 0.090 0.000 1.450 282 F CB -0.119 38.952 39.000 0.119 0.000 1.114 282 F HN 0.463 nan 8.300 nan 0.000 0.587 283 A N -0.201 122.717 122.820 0.162 0.000 2.019 283 A HA -0.156 4.164 4.320 0.001 0.000 0.219 283 A C 2.121 179.739 177.584 0.057 0.000 1.164 283 A CA 1.262 53.357 52.037 0.098 0.000 0.644 283 A CB -0.714 18.321 19.000 0.059 0.000 0.805 283 A HN 0.349 nan 8.150 nan 0.000 0.449 284 L N -0.841 120.392 121.223 0.016 0.000 2.056 284 L HA -0.041 4.300 4.340 0.001 0.000 0.207 284 L C 2.129 179.019 176.870 0.033 0.000 1.078 284 L CA 1.918 56.745 54.840 -0.020 0.000 0.749 284 L CB -0.653 41.328 42.059 -0.130 0.000 0.901 284 L HN 0.324 nan 8.230 nan 0.000 0.433 285 L N -0.451 120.814 121.223 0.070 0.000 2.156 285 L HA -0.155 4.186 4.340 0.001 0.000 0.208 285 L C 2.495 179.397 176.870 0.054 0.000 1.095 285 L CA 1.877 56.760 54.840 0.071 0.000 0.770 285 L CB -0.784 41.356 42.059 0.135 0.000 0.914 285 L HN 0.584 nan 8.230 nan 0.000 0.439 286 Q N -0.802 119.050 119.800 0.086 0.000 2.230 286 Q HA -0.116 4.224 4.340 0.001 0.000 0.202 286 Q C 2.048 178.072 176.000 0.041 0.000 0.963 286 Q CA 1.220 57.057 55.803 0.057 0.000 0.866 286 Q CB -0.110 28.674 28.738 0.076 0.000 0.931 286 Q HN 0.613 nan 8.270 nan 0.000 0.452 287 A N 0.187 123.039 122.820 0.052 0.000 2.067 287 A HA -0.089 4.232 4.320 0.001 0.000 0.219 287 A C 1.709 179.348 177.584 0.092 0.000 1.158 287 A CA 1.002 53.078 52.037 0.063 0.000 0.661 287 A CB -0.266 18.772 19.000 0.063 0.000 0.801 287 A HN 0.475 nan 8.150 nan 0.000 0.452 288 I N -1.934 118.674 120.570 0.064 0.000 2.681 288 I HA -0.013 4.158 4.170 0.001 0.000 0.247 288 I C 2.003 178.126 176.117 0.010 0.000 1.091 288 I CA 0.486 61.813 61.300 0.044 0.000 1.442 288 I CB -0.205 37.754 38.000 -0.069 0.000 1.219 288 I HN 0.117 nan 8.210 nan 0.000 0.451 289 M N 0.993 120.568 119.600 -0.042 0.000 2.556 289 M HA 0.267 4.748 4.480 0.001 0.000 0.245 289 M C 0.865 177.108 176.300 -0.096 0.000 1.128 289 M CA 0.383 55.623 55.300 -0.100 0.000 1.069 289 M CB -0.900 31.585 32.600 -0.191 0.000 1.469 289 M HN 0.386 nan 8.290 nan 0.000 0.494 290 G N 1.615 110.387 108.800 -0.046 0.000 2.730 290 G HA2 -0.144 3.816 3.960 0.001 0.000 0.686 290 G HA3 -0.144 3.816 3.960 0.001 0.000 0.686 290 G C -2.125 172.760 174.900 -0.025 0.000 1.343 290 G CA -0.492 44.584 45.100 -0.040 0.000 0.826 290 G HN 0.132 nan 8.290 nan 0.000 0.582 291 P HA -0.109 nan 4.420 nan 0.000 0.218 291 P C 1.558 178.868 177.300 0.017 0.000 1.149 291 P CA 1.730 64.837 63.100 0.011 0.000 0.817 291 P CB 0.085 31.793 31.700 0.012 0.000 0.785 292 K N 0.174 120.574 120.400 0.000 0.000 2.026 292 K HA -0.092 4.229 4.320 0.001 0.000 0.208 292 K C 2.063 178.691 176.600 0.046 0.000 1.048 292 K CA 1.371 57.668 56.287 0.017 0.000 0.929 292 K CB -0.482 32.011 32.500 -0.012 0.000 0.713 292 K HN -0.119 nan 8.250 nan 0.000 0.439 293 V N 0.509 120.409 119.914 -0.023 0.000 2.307 293 V HA -0.217 3.904 4.120 0.001 0.000 0.245 293 V C 2.289 178.462 176.094 0.132 0.000 1.045 293 V CA 1.522 63.803 62.300 -0.032 0.000 1.024 293 V CB -0.101 31.522 31.823 -0.334 0.000 0.651 293 V HN 0.173 nan 8.190 nan 0.000 0.449 294 V N 0.247 120.197 119.914 0.061 0.000 2.332 294 V HA -0.280 3.841 4.120 0.001 0.000 0.248 294 V C 2.287 178.440 176.094 0.098 0.000 1.055 294 V CA 2.249 64.599 62.300 0.084 0.000 1.038 294 V CB -0.731 31.129 31.823 0.062 0.000 0.651 294 V HN 0.575 nan 8.190 nan 0.000 0.450 295 D N -1.056 119.398 120.400 0.089 0.000 2.144 295 D HA -0.203 4.437 4.640 0.001 0.000 0.199 295 D C 1.942 178.302 176.300 0.100 0.000 0.984 295 D CA 1.582 55.622 54.000 0.066 0.000 0.834 295 D CB -0.274 40.563 40.800 0.063 0.000 0.955 295 D HN 0.630 nan 8.370 nan 0.000 0.465 296 Y N -0.050 120.300 120.300 0.084 0.000 2.293 296 Y HA -0.179 4.372 4.550 0.002 0.000 0.291 296 Y C 2.163 178.152 175.900 0.148 0.000 1.137 296 Y CA 1.270 59.438 58.100 0.112 0.000 1.202 296 Y CB -0.233 38.328 38.460 0.167 0.000 0.990 296 Y HN 0.076 nan 8.280 nan 0.000 0.537 297 W N 1.019 122.287 121.300 -0.054 0.000 2.576 297 W HA -0.073 4.588 4.660 0.002 0.000 0.270 297 W C 1.347 177.694 176.519 -0.286 0.000 1.255 297 W CA 2.088 59.348 57.345 -0.142 0.000 1.314 297 W CB -0.049 29.431 29.460 0.034 0.000 1.101 297 W HN 0.311 nan 8.180 nan 0.000 0.595 298 T N -2.615 111.856 114.554 -0.140 0.000 2.959 298 T HA 0.261 4.611 4.350 0.001 0.000 0.254 298 T C 0.258 174.840 174.700 -0.198 0.000 1.003 298 T CA -0.107 61.821 62.100 -0.286 0.000 0.950 298 T CB 0.498 69.097 68.868 -0.448 0.000 1.090 298 T HN -0.174 nan 8.240 nan 0.000 0.503 299 K N 0.757 121.070 120.400 -0.145 0.000 2.426 299 K HA 0.652 4.973 4.320 0.001 0.000 0.251 299 K C -0.119 176.418 176.600 -0.105 0.000 0.941 299 K CA -0.654 55.570 56.287 -0.104 0.000 0.808 299 K CB 2.235 34.702 32.500 -0.055 0.000 1.265 299 K HN 0.376 nan 8.250 nan 0.000 0.432 300 G N 1.851 110.597 108.800 -0.090 0.000 2.592 300 G HA2 -0.156 3.805 3.960 0.001 0.000 0.684 300 G HA3 -0.156 3.805 3.960 0.001 0.000 0.684 300 G C -2.462 172.374 174.900 -0.107 0.000 1.291 300 G CA -1.063 43.990 45.100 -0.078 0.000 0.891 300 G HN 0.390 nan 8.290 nan 0.000 0.544 301 P HA -0.066 nan 4.420 nan 0.000 0.216 301 P C 2.317 179.539 177.300 -0.130 0.000 1.153 301 P CA 3.226 66.276 63.100 -0.084 0.000 0.858 301 P CB -0.048 31.624 31.700 -0.047 0.000 0.789 302 A N -0.098 122.617 122.820 -0.174 0.000 1.858 302 A HA -0.145 4.176 4.320 0.001 0.000 0.216 302 A C 2.352 179.723 177.584 -0.355 0.000 1.190 302 A CA 2.308 54.181 52.037 -0.273 0.000 0.617 302 A CB -1.673 17.043 19.000 -0.473 0.000 0.827 302 A HN 0.192 nan 8.150 nan 0.000 0.443 303 A N -0.245 122.338 122.820 -0.395 0.000 1.908 303 A HA -0.198 4.122 4.320 0.001 0.000 0.218 303 A C 1.920 179.340 177.584 -0.274 0.000 1.181 303 A CA 1.787 53.594 52.037 -0.383 0.000 0.627 303 A CB -0.602 18.200 19.000 -0.329 0.000 0.818 303 A HN 0.654 nan 8.150 nan 0.000 0.445 304 E N -1.049 119.031 120.200 -0.200 0.000 2.077 304 E HA -0.216 4.135 4.350 0.001 0.000 0.193 304 E C 2.278 178.791 176.600 -0.145 0.000 0.989 304 E CA 1.281 57.592 56.400 -0.149 0.000 0.800 304 E CB -0.134 29.500 29.700 -0.110 0.000 0.746 304 E HN 0.492 nan 8.360 nan 0.000 0.452 305 R N 1.082 121.492 120.500 -0.150 0.000 2.096 305 R HA -0.099 4.242 4.340 0.001 0.000 0.235 305 R C 1.980 178.188 176.300 -0.153 0.000 1.127 305 R CA 1.541 57.562 56.100 -0.132 0.000 0.968 305 R CB -0.477 29.752 30.300 -0.118 0.000 0.861 305 R HN 0.162 nan 8.270 nan 0.000 0.440 306 A N 0.578 123.274 122.820 -0.208 0.000 1.898 306 A HA -0.149 4.171 4.320 0.001 0.000 0.216 306 A C 2.092 179.553 177.584 -0.205 0.000 1.181 306 A CA 1.607 53.502 52.037 -0.236 0.000 0.620 306 A CB -0.557 18.224 19.000 -0.364 0.000 0.819 306 A HN 0.407 nan 8.150 nan 0.000 0.442 307 K N -0.384 119.898 120.400 -0.197 0.000 2.103 307 K HA -0.191 4.129 4.320 0.001 0.000 0.207 307 K C 2.002 178.526 176.600 -0.126 0.000 1.048 307 K CA 1.512 57.706 56.287 -0.156 0.000 0.930 307 K CB -0.145 32.274 32.500 -0.135 0.000 0.716 307 K HN 0.490 nan 8.250 nan 0.000 0.444 308 E N 0.565 120.694 120.200 -0.118 0.000 2.085 308 E HA -0.198 4.153 4.350 0.001 0.000 0.194 308 E C 2.106 178.649 176.600 -0.095 0.000 0.994 308 E CA 1.378 57.720 56.400 -0.097 0.000 0.801 308 E CB 0.131 29.778 29.700 -0.088 0.000 0.743 308 E HN 0.356 nan 8.360 nan 0.000 0.453 309 R N -0.189 120.247 120.500 -0.106 0.000 2.055 309 R HA 0.028 4.369 4.340 0.001 0.000 0.226 309 R C 2.658 178.895 176.300 -0.104 0.000 1.135 309 R CA 0.785 56.826 56.100 -0.099 0.000 0.959 309 R CB -0.264 29.976 30.300 -0.100 0.000 0.854 309 R HN 0.133 nan 8.270 nan 0.000 0.431 310 L N -0.143 121.006 121.223 -0.123 0.000 2.109 310 L HA 0.024 4.365 4.340 0.001 0.000 0.207 310 L C 2.509 179.295 176.870 -0.140 0.000 1.086 310 L CA 1.120 55.880 54.840 -0.133 0.000 0.760 310 L CB -0.733 41.236 42.059 -0.149 0.000 0.910 310 L HN 0.369 nan 8.230 nan 0.000 0.437 311 G N 0.307 109.028 108.800 -0.131 0.000 2.501 311 G HA2 -0.241 3.719 3.960 0.001 0.000 0.220 311 G HA3 -0.241 3.719 3.960 0.001 0.000 0.220 311 G C 1.638 176.465 174.900 -0.121 0.000 1.114 311 G CA 0.495 45.518 45.100 -0.129 0.000 0.757 311 G HN 0.350 nan 8.290 nan 0.000 0.559 312 K N -0.243 120.092 120.400 -0.108 0.000 2.211 312 K HA -0.017 4.303 4.320 0.001 0.000 0.203 312 K C 2.397 178.936 176.600 -0.102 0.000 1.050 312 K CA 1.465 57.696 56.287 -0.092 0.000 0.945 312 K CB 0.012 32.466 32.500 -0.078 0.000 0.732 312 K HN 0.460 nan 8.250 nan 0.000 0.451 313 V N -1.992 117.845 119.914 -0.129 0.000 3.455 313 V HA 0.215 4.336 4.120 0.001 0.000 0.250 313 V C -0.008 175.962 176.094 -0.206 0.000 1.230 313 V CA -0.396 61.815 62.300 -0.148 0.000 1.105 313 V CB -0.287 31.445 31.823 -0.151 0.000 0.850 313 V HN 0.109 nan 8.190 nan 0.000 0.461 314 L N -3.891 117.188 121.223 -0.240 0.000 2.794 314 L HA 0.695 5.036 4.340 0.001 0.000 0.261 314 L C -3.222 173.463 176.870 -0.308 0.000 0.989 314 L CA -1.702 52.947 54.840 -0.318 0.000 0.900 314 L CB 0.587 42.417 42.059 -0.383 0.000 1.473 314 L HN -0.168 nan 8.230 nan 0.000 0.414 315 P HA 0.160 nan 4.420 nan 0.000 0.230 315 P C 0.642 177.861 177.300 -0.136 0.000 1.791 315 P CA 0.209 63.131 63.100 -0.297 0.000 1.020 315 P CB 0.471 31.928 31.700 -0.406 0.000 1.977 316 A N 2.773 125.524 122.820 -0.115 0.000 2.019 316 A HA -0.183 4.138 4.320 0.001 0.000 0.219 316 A C 1.837 179.456 177.584 0.058 0.000 1.164 316 A CA 1.575 53.583 52.037 -0.048 0.000 0.644 316 A CB -0.800 18.140 19.000 -0.100 0.000 0.805 316 A HN 0.414 nan 8.150 nan 0.000 0.449 317 D N 0.166 120.590 120.400 0.038 0.000 2.378 317 D HA -0.189 4.452 4.640 0.001 0.000 0.222 317 D C 1.511 178.025 176.300 0.356 0.000 0.980 317 D CA 1.112 55.188 54.000 0.127 0.000 0.907 317 D CB -0.363 40.451 40.800 0.024 0.000 0.899 317 D HN 0.761 nan 8.370 nan 0.000 0.527 318 R N -0.489 120.185 120.500 0.289 0.000 2.397 318 R HA 0.241 4.582 4.340 0.001 0.000 0.241 318 R C 0.538 176.951 176.300 0.188 0.000 0.914 318 R CA -0.440 55.837 56.100 0.295 0.000 1.071 318 R CB -0.090 30.361 30.300 0.251 0.000 1.116 318 R HN -0.010 nan 8.270 nan 0.000 0.524 319 M N 2.247 121.969 119.600 0.204 0.000 2.184 319 M HA 0.200 4.681 4.480 0.001 0.000 0.351 319 M C -0.971 175.407 176.300 0.130 0.000 1.395 319 M CA -0.273 55.078 55.300 0.086 0.000 1.117 319 M CB 1.889 34.404 32.600 -0.142 0.000 1.708 319 M HN -0.140 nan 8.290 nan 0.000 0.468 320 V N 3.357 123.309 119.914 0.063 0.000 2.540 320 V HA 0.605 4.725 4.120 0.001 0.000 0.302 320 V C 0.497 176.692 176.094 0.168 0.000 1.035 320 V CA -0.605 61.674 62.300 -0.035 0.000 0.873 320 V CB 1.553 33.216 31.823 -0.267 0.000 0.992 320 V HN 1.014 nan 8.190 nan 0.000 0.428 321 A N 3.299 126.190 122.820 0.118 0.000 2.745 321 A HA -0.229 4.092 4.320 0.001 0.000 0.296 321 A C 0.587 178.251 177.584 0.132 0.000 1.500 321 A CA 1.314 53.424 52.037 0.122 0.000 0.766 321 A CB -1.581 17.555 19.000 0.227 0.000 1.030 321 A HN 1.038 nan 8.150 nan 0.000 0.489 322 Q N 0.049 119.928 119.800 0.131 0.000 2.361 322 Q HA 0.349 4.690 4.340 0.001 0.000 0.276 322 Q C 0.168 176.217 176.000 0.082 0.000 1.022 322 Q CA 0.637 56.514 55.803 0.123 0.000 0.898 322 Q CB 0.292 29.135 28.738 0.175 0.000 1.246 322 Q HN 1.051 nan 8.270 nan 0.000 0.410 323 H N 2.447 121.546 119.070 0.048 0.000 2.637 323 H HA 0.708 5.265 4.556 0.001 0.000 0.363 323 H C -1.144 174.181 175.328 -0.006 0.000 1.131 323 H CA -1.067 54.963 56.048 -0.031 0.000 1.183 323 H CB 1.433 31.124 29.762 -0.118 0.000 1.637 323 H HN 0.666 nan 8.280 nan 0.000 0.531 324 M N 2.134 121.750 119.600 0.027 0.000 2.465 324 M HA 0.512 4.993 4.480 0.001 0.000 0.284 324 M C -1.818 174.388 176.300 -0.156 0.000 1.212 324 M CA -0.211 55.008 55.300 -0.135 0.000 0.910 324 M CB 2.599 34.966 32.600 -0.387 0.000 1.725 324 M HN 0.848 nan 8.290 nan 0.000 0.477 325 T N 4.166 118.748 114.554 0.047 0.000 2.881 325 T HA 0.584 4.934 4.350 0.001 0.000 0.290 325 T C -1.134 173.756 174.700 0.316 0.000 1.000 325 T CA -0.506 61.713 62.100 0.198 0.000 0.978 325 T CB 1.357 70.410 68.868 0.308 0.000 0.997 325 T HN 0.435 nan 8.240 nan 0.000 0.443 326 I N 3.603 124.412 120.570 0.397 0.000 2.328 326 I HA 0.323 4.493 4.170 0.001 0.000 0.287 326 I C 0.166 176.683 176.117 0.667 0.000 1.012 326 I CA -1.135 60.454 61.300 0.482 0.000 1.195 326 I CB 0.439 38.684 38.000 0.409 0.000 1.350 326 I HN 0.667 nan 8.210 nan 0.000 0.464 327 F N 10.198 130.581 119.950 0.722 0.000 2.629 327 F HA 0.059 4.587 4.527 0.002 0.000 0.377 327 F C -1.164 174.958 175.800 0.537 0.000 1.101 327 F CA -0.255 58.032 58.000 0.479 0.000 1.301 327 F CB 0.742 39.788 39.000 0.077 0.000 1.062 327 F HN 0.402 nan 8.300 nan 0.000 0.583 328 P HA 0.013 nan 4.420 nan 0.000 0.226 328 P C 0.321 177.643 177.300 0.036 0.000 1.160 328 P CA 0.927 63.507 63.100 -0.868 0.000 0.837 328 P CB 0.386 31.317 31.700 -1.282 0.000 0.860 329 T N -3.731 110.948 114.554 0.207 0.000 3.339 329 T HA 0.240 4.591 4.350 0.001 0.000 0.292 329 T C -0.028 174.887 174.700 0.357 0.000 1.012 329 T CA -0.475 61.888 62.100 0.438 0.000 0.937 329 T CB -1.552 67.537 68.868 0.367 0.000 1.164 329 T HN -0.002 nan 8.240 nan 0.000 0.509 330 C N 2.551 122.079 119.300 0.380 0.000 2.239 330 C HA 0.801 5.262 4.460 0.001 0.000 0.325 330 C C -0.157 175.029 174.990 0.327 0.000 1.231 330 C CA -0.084 59.138 59.018 0.340 0.000 1.652 330 C CB -0.983 27.097 27.740 0.566 0.000 2.284 330 C HN 0.637 nan 8.230 nan 0.000 0.499 331 S N 4.908 120.697 115.700 0.149 0.000 2.542 331 S HA 0.952 5.423 4.470 0.001 0.000 0.293 331 S C -0.928 173.767 174.600 0.159 0.000 1.089 331 S CA -0.409 57.853 58.200 0.105 0.000 0.961 331 S CB 1.424 64.685 63.200 0.103 0.000 1.062 331 S HN 0.863 nan 8.310 nan 0.000 0.483 332 F N -0.720 119.385 119.950 0.258 0.000 2.741 332 F HA 0.662 5.190 4.527 0.001 0.000 0.311 332 F C -2.113 173.827 175.800 0.234 0.000 1.149 332 F CA -1.430 56.673 58.000 0.172 0.000 0.930 332 F CB 0.916 39.967 39.000 0.085 0.000 1.312 332 F HN 0.318 nan 8.300 nan 0.000 0.450 333 L N 2.020 123.438 121.223 0.326 0.000 2.408 333 L HA 0.463 4.804 4.340 0.001 0.000 0.257 333 L C -2.737 174.246 176.870 0.187 0.000 1.053 333 L CA -1.820 53.111 54.840 0.152 0.000 0.922 333 L CB 1.262 43.254 42.059 -0.112 0.000 1.261 333 L HN 0.264 nan 8.230 nan 0.000 0.458 334 P HA 0.048 nan 4.420 nan 0.000 0.261 334 P C 0.965 178.273 177.300 0.013 0.000 1.183 334 P CA 1.011 64.293 63.100 0.303 0.000 0.761 334 P CB 1.008 32.964 31.700 0.427 0.000 0.785 335 G N 2.973 111.608 108.800 -0.275 0.000 2.475 335 G HA2 -0.277 3.683 3.960 0.001 0.000 0.209 335 G HA3 -0.277 3.683 3.960 0.001 0.000 0.209 335 G C 0.962 175.702 174.900 -0.265 0.000 1.127 335 G CA 0.187 44.721 45.100 -0.944 0.000 0.681 335 G HN 0.472 nan 8.290 nan 0.000 0.517 336 I N 0.559 121.073 120.570 -0.093 0.000 2.585 336 I HA 0.121 4.292 4.170 0.001 0.000 0.254 336 I C 1.314 177.542 176.117 0.186 0.000 1.129 336 I CA 1.050 62.349 61.300 -0.001 0.000 1.455 336 I CB -0.097 37.827 38.000 -0.126 0.000 1.111 336 I HN 0.309 nan 8.210 nan 0.000 0.433 337 N N 0.777 119.563 118.700 0.143 0.000 2.818 337 N HA -0.156 4.585 4.740 0.001 0.000 0.250 337 N C 0.201 175.760 175.510 0.083 0.000 1.108 337 N CA 1.123 54.255 53.050 0.137 0.000 0.745 337 N CB -1.723 36.825 38.487 0.102 0.000 1.104 337 N HN 0.334 nan 8.380 nan 0.000 0.557 338 T N -0.715 113.873 114.554 0.058 0.000 2.889 338 T HA 0.640 4.991 4.350 0.001 0.000 0.291 338 T C -0.059 174.612 174.700 -0.048 0.000 0.995 338 T CA -0.332 61.774 62.100 0.010 0.000 1.092 338 T CB 0.895 69.795 68.868 0.053 0.000 0.954 338 T HN -0.003 nan 8.240 nan 0.000 0.506 339 V N 6.503 126.233 119.914 -0.306 0.000 2.789 339 V HA 0.827 4.948 4.120 0.001 0.000 0.311 339 V C -0.365 175.320 176.094 -0.682 0.000 1.073 339 V CA -1.027 60.987 62.300 -0.476 0.000 0.921 339 V CB 1.959 33.267 31.823 -0.859 0.000 1.009 339 V HN 1.055 nan 8.190 nan 0.000 0.426 340 R N 1.240 121.449 120.500 -0.486 0.000 2.692 340 R HA 0.600 4.940 4.340 0.001 0.000 0.269 340 R C -1.546 174.429 176.300 -0.542 0.000 1.030 340 R CA -0.549 55.248 56.100 -0.504 0.000 0.882 340 R CB 1.532 31.453 30.300 -0.631 0.000 1.250 340 R HN 0.533 nan 8.270 nan 0.000 0.465 341 T N 1.324 115.604 114.554 -0.457 0.000 2.823 341 T HA 0.511 4.862 4.350 0.001 0.000 0.279 341 T C -1.007 173.323 174.700 -0.617 0.000 0.998 341 T CA -0.299 61.509 62.100 -0.486 0.000 0.994 341 T CB 0.758 69.371 68.868 -0.425 0.000 0.960 341 T HN 0.456 nan 8.240 nan 0.000 0.448 342 W N 3.381 124.577 121.300 -0.173 0.000 2.283 342 W HA 0.357 5.017 4.660 0.001 0.000 0.317 342 W C 0.354 176.777 176.519 -0.160 0.000 1.042 342 W CA -0.890 56.395 57.345 -0.099 0.000 1.348 342 W CB 0.303 29.793 29.460 0.049 0.000 1.216 342 W HN 0.537 nan 8.180 nan 0.000 0.404 343 H N 4.547 123.643 119.070 0.043 0.000 2.620 343 H HA 0.207 4.764 4.556 0.001 0.000 0.313 343 H C -1.929 173.328 175.328 -0.119 0.000 1.075 343 H CA -2.293 53.649 56.048 -0.178 0.000 1.397 343 H CB 0.793 30.308 29.762 -0.411 0.000 1.446 343 H HN 0.108 nan 8.280 nan 0.000 0.493 344 P HA 0.168 nan 4.420 nan 0.000 0.275 344 P C -0.008 177.284 177.300 -0.014 0.000 1.228 344 P CA -0.525 62.540 63.100 -0.058 0.000 0.786 344 P CB 1.307 32.757 31.700 -0.417 0.000 0.927 345 R N 1.798 122.322 120.500 0.040 0.000 2.638 345 R HA 0.459 4.800 4.340 0.001 0.000 0.269 345 R C 0.488 176.677 176.300 -0.184 0.000 1.393 345 R CA -0.186 55.887 56.100 -0.045 0.000 1.531 345 R CB 0.330 30.617 30.300 -0.022 0.000 1.327 345 R HN 0.967 nan 8.270 nan 0.000 0.709 346 G N 2.017 110.478 108.800 -0.565 0.000 2.756 346 G HA2 -0.201 3.759 3.960 0.001 0.000 0.678 346 G HA3 -0.201 3.759 3.960 0.001 0.000 0.678 346 G C -1.935 172.442 174.900 -0.872 0.000 1.349 346 G CA -0.590 43.817 45.100 -1.154 0.000 0.847 346 G HN 0.094 nan 8.290 nan 0.000 0.548 347 P HA -0.043 nan 4.420 nan 0.000 0.223 347 P C 0.806 178.127 177.300 0.035 0.000 1.151 347 P CA 1.424 64.490 63.100 -0.057 0.000 0.787 347 P CB -0.075 31.648 31.700 0.037 0.000 0.788 348 N N -0.578 118.115 118.700 -0.012 0.000 2.214 348 N HA 0.123 4.863 4.740 0.001 0.000 0.214 348 N C 0.197 175.745 175.510 0.063 0.000 1.132 348 N CA -0.171 52.909 53.050 0.050 0.000 0.856 348 N CB 0.600 39.108 38.487 0.036 0.000 1.020 348 N HN 0.237 nan 8.380 nan 0.000 0.509 349 E N 1.170 121.406 120.200 0.060 0.000 2.407 349 E HA 0.449 4.800 4.350 0.001 0.000 0.279 349 E C -1.683 174.995 176.600 0.130 0.000 1.012 349 E CA -0.777 55.677 56.400 0.090 0.000 0.800 349 E CB 1.765 31.496 29.700 0.052 0.000 1.276 349 E HN 0.108 nan 8.360 nan 0.000 0.452 350 I N -1.725 118.947 120.570 0.171 0.000 3.195 350 I HA 0.614 4.784 4.170 0.001 0.000 0.313 350 I C -1.281 174.979 176.117 0.238 0.000 1.237 350 I CA -0.913 60.516 61.300 0.214 0.000 0.963 350 I CB 2.399 40.576 38.000 0.294 0.000 1.278 350 I HN 0.414 nan 8.210 nan 0.000 0.460 351 E N 1.469 121.830 120.200 0.268 0.000 2.238 351 E HA 0.601 4.952 4.350 0.001 0.000 0.267 351 E C -1.544 175.298 176.600 0.404 0.000 0.887 351 E CA -0.987 55.625 56.400 0.353 0.000 0.769 351 E CB 3.244 33.188 29.700 0.406 0.000 1.187 351 E HN 0.427 nan 8.360 nan 0.000 0.416 352 V N 2.885 123.072 119.914 0.455 0.000 2.357 352 V HA 0.245 4.366 4.120 0.001 0.000 0.284 352 V C -1.147 175.204 176.094 0.427 0.000 1.018 352 V CA -0.732 61.772 62.300 0.339 0.000 0.841 352 V CB 0.396 32.420 31.823 0.334 0.000 0.991 352 V HN 0.619 nan 8.190 nan 0.000 0.437 353 W N 4.031 125.285 121.300 -0.077 0.000 2.299 353 W HA 0.629 5.290 4.660 0.002 0.000 0.319 353 W C 0.584 177.094 176.519 -0.014 0.000 1.008 353 W CA -0.760 56.593 57.345 0.014 0.000 1.384 353 W CB 1.507 31.010 29.460 0.073 0.000 1.220 353 W HN 0.622 nan 8.180 nan 0.000 0.402 354 S N 2.750 118.557 115.700 0.177 0.000 2.621 354 S HA 0.944 5.414 4.470 0.001 0.000 0.302 354 S C -0.826 173.909 174.600 0.225 0.000 1.093 354 S CA -0.608 57.629 58.200 0.061 0.000 1.017 354 S CB 1.798 64.992 63.200 -0.011 0.000 1.077 354 S HN 0.307 nan 8.310 nan 0.000 0.517 355 F N -1.499 118.500 119.950 0.082 0.000 2.745 355 F HA 0.795 5.323 4.527 0.001 0.000 0.316 355 F C -1.611 174.230 175.800 0.068 0.000 1.155 355 F CA -1.615 56.438 58.000 0.088 0.000 0.937 355 F CB 0.871 39.966 39.000 0.158 0.000 1.361 355 F HN 0.493 nan 8.300 nan 0.000 0.472 356 I N 2.803 123.522 120.570 0.248 0.000 2.433 356 I HA 0.618 4.789 4.170 0.001 0.000 0.292 356 I C -0.631 175.546 176.117 0.100 0.000 1.001 356 I CA -1.359 60.013 61.300 0.120 0.000 1.119 356 I CB 2.002 40.069 38.000 0.113 0.000 1.289 356 I HN 0.690 nan 8.210 nan 0.000 0.438 357 V N 4.852 124.787 119.914 0.035 0.000 2.667 357 V HA 0.902 5.023 4.120 0.001 0.000 0.308 357 V C -0.250 175.761 176.094 -0.138 0.000 1.048 357 V CA -0.627 61.649 62.300 -0.040 0.000 0.928 357 V CB 1.707 33.549 31.823 0.032 0.000 1.004 357 V HN 0.609 nan 8.190 nan 0.000 0.444 358 V N -0.562 119.247 119.914 -0.175 0.000 3.114 358 V HA 0.642 4.763 4.120 0.001 0.000 0.308 358 V C -0.809 175.196 176.094 -0.148 0.000 1.168 358 V CA -0.744 61.398 62.300 -0.263 0.000 1.015 358 V CB 1.960 33.630 31.823 -0.256 0.000 1.050 358 V HN 0.864 nan 8.190 nan 0.000 0.433 359 D N 1.906 122.236 120.400 -0.116 0.000 2.425 359 D HA 0.393 5.034 4.640 0.001 0.000 0.247 359 D C 1.232 177.509 176.300 -0.038 0.000 1.147 359 D CA 0.770 54.758 54.000 -0.020 0.000 0.879 359 D CB 1.937 42.791 40.800 0.089 0.000 1.179 359 D HN 0.944 nan 8.370 nan 0.000 0.456 360 A N 3.273 126.077 122.820 -0.026 0.000 1.908 360 A HA -0.231 4.090 4.320 0.001 0.000 0.218 360 A C 1.339 178.911 177.584 -0.021 0.000 1.181 360 A CA 1.722 53.740 52.037 -0.031 0.000 0.627 360 A CB -0.227 18.760 19.000 -0.022 0.000 0.818 360 A HN 0.622 nan 8.150 nan 0.000 0.445 361 D N -0.447 119.954 120.400 0.001 0.000 2.325 361 D HA 0.436 5.077 4.640 0.001 0.000 0.225 361 D C 0.562 176.883 176.300 0.035 0.000 1.096 361 D CA 0.344 54.351 54.000 0.013 0.000 0.844 361 D CB -0.523 40.287 40.800 0.017 0.000 0.925 361 D HN 0.422 nan 8.370 nan 0.000 0.513 362 A N 0.989 123.820 122.820 0.018 0.000 2.425 362 A HA 0.429 4.750 4.320 0.001 0.000 0.242 362 A C -2.220 175.333 177.584 -0.052 0.000 1.077 362 A CA -1.055 50.971 52.037 -0.020 0.000 0.781 362 A CB -0.129 18.745 19.000 -0.210 0.000 1.020 362 A HN 0.050 nan 8.150 nan 0.000 0.494 363 P HA 0.048 nan 4.420 nan 0.000 0.266 363 P C 0.591 177.858 177.300 -0.054 0.000 1.195 363 P CA -0.095 62.987 63.100 -0.030 0.000 0.768 363 P CB 0.526 32.223 31.700 -0.005 0.000 0.838 364 E N 2.365 122.546 120.200 -0.031 0.000 2.130 364 E HA -0.224 4.127 4.350 0.001 0.000 0.196 364 E C 1.301 177.886 176.600 -0.026 0.000 0.998 364 E CA 1.534 57.917 56.400 -0.029 0.000 0.806 364 E CB -0.462 29.227 29.700 -0.018 0.000 0.738 364 E HN 0.643 nan 8.360 nan 0.000 0.459 365 D N 0.130 120.517 120.400 -0.022 0.000 2.269 365 D HA -0.134 4.507 4.640 0.001 0.000 0.208 365 D C 1.769 178.055 176.300 -0.023 0.000 0.963 365 D CA 0.399 54.389 54.000 -0.017 0.000 0.864 365 D CB -0.092 40.702 40.800 -0.010 0.000 0.936 365 D HN 0.132 nan 8.370 nan 0.000 0.505 366 I N 1.106 121.644 120.570 -0.053 0.000 2.406 366 I HA -0.112 4.058 4.170 0.001 0.000 0.249 366 I C 2.299 178.434 176.117 0.030 0.000 1.122 366 I CA 0.673 61.928 61.300 -0.075 0.000 1.431 366 I CB -0.545 37.264 38.000 -0.319 0.000 1.087 366 I HN 0.009 nan 8.210 nan 0.000 0.424 367 K N 0.550 120.939 120.400 -0.019 0.000 2.057 367 K HA -0.232 4.089 4.320 0.001 0.000 0.207 367 K C 1.993 178.630 176.600 0.062 0.000 1.049 367 K CA 1.408 57.702 56.287 0.012 0.000 0.931 367 K CB -0.081 32.395 32.500 -0.040 0.000 0.714 367 K HN 0.104 nan 8.250 nan 0.000 0.440 368 E N 1.632 121.850 120.200 0.030 0.000 2.072 368 E HA -0.220 4.131 4.350 0.001 0.000 0.191 368 E C 1.832 178.453 176.600 0.036 0.000 0.985 368 E CA 1.502 57.919 56.400 0.028 0.000 0.801 368 E CB -0.007 29.697 29.700 0.007 0.000 0.750 368 E HN 0.208 nan 8.360 nan 0.000 0.452 369 E N -0.919 119.296 120.200 0.024 0.000 2.077 369 E HA -0.181 4.170 4.350 0.001 0.000 0.193 369 E C 1.767 178.355 176.600 -0.019 0.000 0.989 369 E CA 1.314 57.702 56.400 -0.021 0.000 0.800 369 E CB -0.496 29.167 29.700 -0.062 0.000 0.746 369 E HN 0.454 nan 8.360 nan 0.000 0.452 370 Y N 0.300 120.588 120.300 -0.021 0.000 2.224 370 Y HA -0.151 4.400 4.550 0.001 0.000 0.289 370 Y C 2.572 178.486 175.900 0.024 0.000 1.146 370 Y CA 1.893 59.993 58.100 0.001 0.000 1.182 370 Y CB -0.106 38.349 38.460 -0.008 0.000 0.983 370 Y HN 0.006 nan 8.280 nan 0.000 0.524 371 R N 0.433 121.036 120.500 0.172 0.000 2.070 371 R HA -0.180 4.161 4.340 0.001 0.000 0.232 371 R C 2.291 178.653 176.300 0.104 0.000 1.138 371 R CA 1.802 57.974 56.100 0.119 0.000 0.936 371 R CB -0.164 30.182 30.300 0.077 0.000 0.839 371 R HN 0.249 nan 8.270 nan 0.000 0.429 372 R N 0.148 120.692 120.500 0.073 0.000 2.073 372 R HA -0.069 4.272 4.340 0.001 0.000 0.234 372 R C 2.382 178.741 176.300 0.097 0.000 1.134 372 R CA 1.284 57.425 56.100 0.067 0.000 0.952 372 R CB -0.144 30.167 30.300 0.019 0.000 0.850 372 R HN 0.087 nan 8.270 nan 0.000 0.433 373 K N 0.630 121.065 120.400 0.057 0.000 2.097 373 K HA -0.092 4.229 4.320 0.001 0.000 0.206 373 K C 1.679 178.388 176.600 0.182 0.000 1.049 373 K CA 1.066 57.404 56.287 0.084 0.000 0.933 373 K CB -0.450 32.030 32.500 -0.033 0.000 0.717 373 K HN 0.275 nan 8.250 nan 0.000 0.442 374 N N 0.903 119.702 118.700 0.165 0.000 2.120 374 N HA -0.079 4.662 4.740 0.001 0.000 0.188 374 N C 2.029 177.661 175.510 0.203 0.000 1.024 374 N CA 0.945 54.117 53.050 0.204 0.000 0.852 374 N CB -0.082 38.520 38.487 0.192 0.000 1.003 374 N HN 0.159 nan 8.380 nan 0.000 0.424 375 I N 0.226 120.903 120.570 0.179 0.000 2.226 375 I HA -0.274 3.897 4.170 0.001 0.000 0.245 375 I C 2.155 178.376 176.117 0.173 0.000 1.100 375 I CA 0.996 62.390 61.300 0.157 0.000 1.374 375 I CB -0.281 37.801 38.000 0.138 0.000 1.057 375 I HN 0.034 nan 8.210 nan 0.000 0.413 376 F N 1.465 121.450 119.950 0.058 0.000 2.234 376 F HA -0.225 4.303 4.527 0.001 0.000 0.299 376 F C 2.533 178.369 175.800 0.060 0.000 1.087 376 F CA 1.951 59.980 58.000 0.050 0.000 1.340 376 F CB -0.187 38.839 39.000 0.043 0.000 1.031 376 F HN 0.147 nan 8.300 nan 0.000 0.500 377 T N -3.269 111.360 114.554 0.124 0.000 3.156 377 T HA 0.054 4.405 4.350 0.001 0.000 0.236 377 T C 1.196 175.777 174.700 -0.198 0.000 0.978 377 T CA 0.351 62.447 62.100 -0.006 0.000 1.240 377 T CB -0.909 67.975 68.868 0.027 0.000 0.951 377 T HN 0.056 nan 8.240 nan 0.000 0.420 378 F N 2.131 122.129 119.950 0.081 0.000 2.730 378 F HA 0.534 5.062 4.527 0.002 0.000 0.295 378 F C 0.360 176.236 175.800 0.125 0.000 1.143 378 F CA -1.049 57.023 58.000 0.120 0.000 1.367 378 F CB -0.265 38.810 39.000 0.125 0.000 0.970 378 F HN 0.109 nan 8.300 nan 0.000 0.514 379 N N 0.160 118.964 118.700 0.172 0.000 2.472 379 N HA 0.202 4.943 4.740 0.001 0.000 0.289 379 N C -0.443 175.126 175.510 0.099 0.000 1.156 379 N CA -0.581 52.554 53.050 0.142 0.000 0.940 379 N CB 0.673 39.226 38.487 0.110 0.000 1.200 379 N HN -0.070 nan 8.380 nan 0.000 0.511 380 Q N 0.544 120.407 119.800 0.105 0.000 2.274 380 Q HA 0.341 4.682 4.340 0.001 0.000 0.280 380 Q C 0.803 176.826 176.000 0.039 0.000 1.047 380 Q CA 1.380 57.233 55.803 0.083 0.000 0.907 380 Q CB -0.179 28.616 28.738 0.096 0.000 1.171 380 Q HN 0.797 nan 8.270 nan 0.000 0.381 381 G N 2.255 111.056 108.800 0.003 0.000 2.218 381 G HA2 -0.169 3.791 3.960 0.001 0.000 0.216 381 G HA3 -0.169 3.791 3.960 0.001 0.000 0.216 381 G C 0.379 175.231 174.900 -0.081 0.000 0.994 381 G CA -0.247 44.837 45.100 -0.027 0.000 0.637 381 G HN 1.027 nan 8.290 nan 0.000 0.505 382 G N -0.166 108.581 108.800 -0.087 0.000 2.572 382 G HA2 0.519 4.479 3.960 0.001 0.000 0.261 382 G HA3 0.519 4.479 3.960 0.001 0.000 0.261 382 G C 1.222 175.965 174.900 -0.262 0.000 1.197 382 G CA 1.037 46.028 45.100 -0.181 0.000 0.870 382 G HN 1.088 nan 8.290 nan 0.000 0.548 383 T N -2.355 111.954 114.554 -0.409 0.000 3.163 383 T HA 0.002 4.353 4.350 0.001 0.000 0.260 383 T C 1.247 175.685 174.700 -0.436 0.000 1.156 383 T CA 1.057 62.904 62.100 -0.423 0.000 1.072 383 T CB -0.246 68.282 68.868 -0.566 0.000 0.937 383 T HN 0.508 nan 8.240 nan 0.000 0.528 384 Y N 0.527 120.545 120.300 -0.470 0.000 2.569 384 Y HA 0.323 4.874 4.550 0.001 0.000 0.278 384 Y C 2.543 178.220 175.900 -0.372 0.000 1.130 384 Y CA 0.013 57.759 58.100 -0.591 0.000 1.280 384 Y CB 0.011 37.679 38.460 -1.320 0.000 1.379 384 Y HN 0.166 nan 8.280 nan 0.000 0.508 385 E N 0.882 120.920 120.200 -0.269 0.000 2.114 385 E HA -0.308 4.043 4.350 0.001 0.000 0.199 385 E C 1.848 178.437 176.600 -0.017 0.000 1.008 385 E CA 2.187 58.581 56.400 -0.011 0.000 0.810 385 E CB -0.074 29.681 29.700 0.091 0.000 0.739 385 E HN 0.480 nan 8.360 nan 0.000 0.456 386 Q N -0.240 119.519 119.800 -0.068 0.000 2.124 386 Q HA -0.174 4.166 4.340 0.001 0.000 0.202 386 Q C 1.651 177.571 176.000 -0.133 0.000 0.977 386 Q CA 1.405 57.157 55.803 -0.085 0.000 0.850 386 Q CB -0.019 28.664 28.738 -0.092 0.000 0.901 386 Q HN 0.394 nan 8.270 nan 0.000 0.429 387 D N 0.401 120.725 120.400 -0.126 0.000 2.269 387 D HA -0.097 4.543 4.640 0.001 0.000 0.208 387 D C 1.157 177.287 176.300 -0.283 0.000 0.963 387 D CA 0.675 54.566 54.000 -0.180 0.000 0.864 387 D CB 0.010 40.712 40.800 -0.163 0.000 0.936 387 D HN 0.181 nan 8.370 nan 0.000 0.505 388 D N 0.204 120.450 120.400 -0.257 0.000 2.084 388 D HA -0.078 4.562 4.640 0.001 0.000 0.196 388 D C 2.167 177.710 176.300 -1.262 0.000 0.985 388 D CA 1.153 54.795 54.000 -0.596 0.000 0.826 388 D CB -0.471 40.145 40.800 -0.306 0.000 0.978 388 D HN 0.234 nan 8.370 nan 0.000 0.456 389 G N 0.571 108.871 108.800 -0.834 0.000 2.422 389 G HA2 -0.263 3.698 3.960 0.001 0.000 0.218 389 G HA3 -0.263 3.698 3.960 0.001 0.000 0.218 389 G C 1.587 176.263 174.900 -0.373 0.000 1.140 389 G CA 0.687 45.439 45.100 -0.580 0.000 0.775 389 G HN 0.178 nan 8.290 nan 0.000 0.545 390 E N 1.500 121.499 120.200 -0.335 0.000 2.097 390 E HA -0.147 4.203 4.350 0.001 0.000 0.196 390 E C 2.355 178.804 176.600 -0.252 0.000 1.000 390 E CA 1.447 57.706 56.400 -0.234 0.000 0.804 390 E CB -0.260 29.313 29.700 -0.212 0.000 0.740 390 E HN 0.390 nan 8.360 nan 0.000 0.454 391 N N -0.474 118.004 118.700 -0.371 0.000 2.106 391 N HA -0.135 4.606 4.740 0.001 0.000 0.188 391 N C 1.647 177.018 175.510 -0.233 0.000 1.029 391 N CA 1.302 54.165 53.050 -0.311 0.000 0.848 391 N CB -0.474 37.807 38.487 -0.344 0.000 1.007 391 N HN 0.325 nan 8.380 nan 0.000 0.423 392 W N 1.654 122.779 121.300 -0.292 0.000 2.338 392 W HA -0.014 4.647 4.660 0.002 0.000 0.304 392 W C 2.332 178.665 176.519 -0.311 0.000 1.212 392 W CA 0.063 57.170 57.345 -0.397 0.000 1.264 392 W CB -1.391 27.938 29.460 -0.219 0.000 1.142 392 W HN -0.155 nan 8.180 nan 0.000 0.512 393 V N 0.799 120.734 119.914 0.034 0.000 2.287 393 V HA -0.270 3.851 4.120 0.001 0.000 0.248 393 V C 2.448 178.507 176.094 -0.058 0.000 1.053 393 V CA 2.076 64.379 62.300 0.004 0.000 1.027 393 V CB -0.720 31.103 31.823 -0.000 0.000 0.646 393 V HN 0.072 nan 8.190 nan 0.000 0.447 394 E N -0.122 120.017 120.200 -0.102 0.000 2.106 394 E HA -0.145 4.205 4.350 0.001 0.000 0.192 394 E C 2.303 178.818 176.600 -0.141 0.000 0.984 394 E CA 1.201 57.536 56.400 -0.110 0.000 0.806 394 E CB -0.297 29.329 29.700 -0.123 0.000 0.750 394 E HN 0.493 nan 8.360 nan 0.000 0.458 395 V N 1.167 120.942 119.914 -0.232 0.000 2.343 395 V HA -0.264 3.857 4.120 0.001 0.000 0.247 395 V C 2.528 178.491 176.094 -0.218 0.000 1.051 395 V CA 1.850 63.954 62.300 -0.326 0.000 1.036 395 V CB -0.460 30.934 31.823 -0.715 0.000 0.654 395 V HN 0.184 nan 8.190 nan 0.000 0.451 396 Q N 0.146 119.848 119.800 -0.162 0.000 2.084 396 Q HA -0.165 4.176 4.340 0.001 0.000 0.202 396 Q C 2.349 178.354 176.000 0.008 0.000 0.978 396 Q CA 1.743 57.544 55.803 -0.004 0.000 0.844 396 Q CB -0.255 28.515 28.738 0.054 0.000 0.898 396 Q HN 0.504 nan 8.270 nan 0.000 0.426 397 R N -1.150 119.340 120.500 -0.017 0.000 2.083 397 R HA -0.102 4.238 4.340 0.001 0.000 0.237 397 R C 2.259 178.557 176.300 -0.004 0.000 1.137 397 R CA 1.275 57.372 56.100 -0.005 0.000 0.951 397 R CB -0.757 29.532 30.300 -0.018 0.000 0.851 397 R HN 0.432 nan 8.270 nan 0.000 0.434 398 G N 1.145 109.930 108.800 -0.025 0.000 2.448 398 G HA2 -0.191 3.769 3.960 0.001 0.000 0.219 398 G HA3 -0.191 3.769 3.960 0.001 0.000 0.219 398 G C 1.354 176.258 174.900 0.006 0.000 1.127 398 G CA 0.255 45.344 45.100 -0.018 0.000 0.766 398 G HN 0.175 nan 8.290 nan 0.000 0.552 399 L N 0.122 121.358 121.223 0.022 0.000 2.633 399 L HA 0.072 4.413 4.340 0.001 0.000 0.235 399 L C 2.737 179.645 176.870 0.063 0.000 1.163 399 L CA -0.041 54.832 54.840 0.055 0.000 0.859 399 L CB -0.218 41.901 42.059 0.099 0.000 0.973 399 L HN 0.087 nan 8.230 nan 0.000 0.451 400 R N 0.617 121.149 120.500 0.053 0.000 2.115 400 R HA 0.047 4.388 4.340 0.001 0.000 0.226 400 R C 1.158 177.502 176.300 0.075 0.000 1.100 400 R CA 0.500 56.637 56.100 0.062 0.000 0.980 400 R CB -0.495 29.833 30.300 0.048 0.000 0.875 400 R HN 0.288 nan 8.270 nan 0.000 0.445 401 G N -0.191 108.646 108.800 0.062 0.000 2.441 401 G HA2 -0.063 3.897 3.960 0.001 0.000 0.243 401 G HA3 -0.063 3.897 3.960 0.001 0.000 0.243 401 G C 0.332 175.293 174.900 0.102 0.000 1.281 401 G CA -0.355 44.793 45.100 0.080 0.000 0.854 401 G HN 0.229 nan 8.290 nan 0.000 0.560 402 Y N 1.958 122.274 120.300 0.028 0.000 2.133 402 Y HA -0.089 4.461 4.550 0.001 0.000 0.287 402 Y C 2.502 178.420 175.900 0.030 0.000 1.134 402 Y CA 1.895 60.014 58.100 0.031 0.000 1.133 402 Y CB 0.174 38.648 38.460 0.025 0.000 0.987 402 Y HN 0.384 nan 8.280 nan 0.000 0.502 403 K N 0.527 120.907 120.400 -0.034 0.000 2.147 403 K HA -0.052 4.269 4.320 0.001 0.000 0.205 403 K C 2.262 178.792 176.600 -0.116 0.000 1.049 403 K CA 1.047 57.264 56.287 -0.118 0.000 0.936 403 K CB -0.899 31.615 32.500 0.024 0.000 0.722 403 K HN 0.456 nan 8.250 nan 0.000 0.446 404 A N 1.046 123.832 122.820 -0.056 0.000 2.070 404 A HA -0.130 4.190 4.320 0.001 0.000 0.220 404 A C 1.871 179.426 177.584 -0.047 0.000 1.159 404 A CA 1.206 53.221 52.037 -0.037 0.000 0.656 404 A CB -0.206 18.790 19.000 -0.007 0.000 0.800 404 A HN 0.238 nan 8.150 nan 0.000 0.453 405 R N -0.520 119.924 120.500 -0.093 0.000 2.397 405 R HA 0.066 4.406 4.340 0.001 0.000 0.241 405 R C 1.680 177.892 176.300 -0.146 0.000 0.914 405 R CA 0.690 56.744 56.100 -0.076 0.000 1.071 405 R CB 0.196 30.473 30.300 -0.037 0.000 1.116 405 R HN 0.619 nan 8.270 nan 0.000 0.524 406 S N -0.212 115.349 115.700 -0.232 0.000 2.524 406 S HA 0.154 4.625 4.470 0.001 0.000 0.216 406 S C 0.718 175.249 174.600 -0.114 0.000 0.987 406 S CA -0.276 57.779 58.200 -0.243 0.000 0.909 406 S CB 0.338 63.310 63.200 -0.379 0.000 0.781 406 S HN 0.079 nan 8.310 nan 0.000 0.521 407 R N 1.706 122.159 120.500 -0.078 0.000 2.750 407 R HA 0.557 4.897 4.340 0.001 0.000 0.281 407 R C -3.005 173.278 176.300 -0.029 0.000 0.972 407 R CA -2.393 53.681 56.100 -0.044 0.000 0.912 407 R CB 1.252 31.530 30.300 -0.037 0.000 1.187 407 R HN 0.184 nan 8.270 nan 0.000 0.464 408 P HA 0.069 nan 4.420 nan 0.000 0.272 408 P C -0.574 176.715 177.300 -0.018 0.000 1.223 408 P CA -0.100 62.986 63.100 -0.022 0.000 0.784 408 P CB 0.829 32.515 31.700 -0.024 0.000 0.923 409 L N 1.487 122.700 121.223 -0.016 0.000 2.375 409 L HA 0.247 4.587 4.340 0.001 0.000 0.271 409 L C 0.992 177.849 176.870 -0.022 0.000 1.107 409 L CA -0.700 54.133 54.840 -0.010 0.000 0.806 409 L CB 1.008 43.074 42.059 0.011 0.000 1.146 409 L HN 0.467 nan 8.230 nan 0.000 0.447 410 C N 3.226 122.519 119.300 -0.013 0.000 2.322 410 C HA 0.551 5.012 4.460 0.001 0.000 0.343 410 C C 1.023 176.008 174.990 -0.008 0.000 1.190 410 C CA -0.575 58.436 59.018 -0.012 0.000 1.704 410 C CB -0.876 26.860 27.740 -0.006 0.000 2.293 410 C HN 0.852 nan 8.230 nan 0.000 0.523 411 A N 5.219 128.031 122.820 -0.013 0.000 2.676 411 A HA 0.226 4.547 4.320 0.001 0.000 0.297 411 A C 1.276 178.860 177.584 -0.001 0.000 1.132 411 A CA -0.198 51.840 52.037 0.003 0.000 0.972 411 A CB -0.194 18.810 19.000 0.008 0.000 1.197 411 A HN 0.970 nan 8.150 nan 0.000 0.524 412 Q N -0.713 119.079 119.800 -0.013 0.000 2.319 412 Q HA 0.268 4.609 4.340 0.001 0.000 0.202 412 Q C 0.775 176.759 176.000 -0.028 0.000 0.896 412 Q CA -0.286 55.506 55.803 -0.017 0.000 0.942 412 Q CB -0.305 28.423 28.738 -0.017 0.000 1.083 412 Q HN 0.604 nan 8.270 nan 0.000 0.510 413 M N 2.016 121.590 119.600 -0.043 0.000 2.394 413 M HA -0.034 4.447 4.480 0.001 0.000 0.394 413 M C 0.568 176.842 176.300 -0.044 0.000 1.611 413 M CA 2.120 57.379 55.300 -0.069 0.000 0.941 413 M CB -0.151 32.367 32.600 -0.137 0.000 2.094 413 M HN 0.665 nan 8.290 nan 0.000 0.485 414 G N 3.334 112.114 108.800 -0.033 0.000 2.189 414 G HA2 -0.263 3.698 3.960 0.001 0.000 0.267 414 G HA3 -0.263 3.698 3.960 0.001 0.000 0.267 414 G C 0.206 175.095 174.900 -0.020 0.000 0.975 414 G CA 0.323 45.411 45.100 -0.019 0.000 0.644 414 G HN 1.323 nan 8.290 nan 0.000 0.537 415 A N -0.015 122.792 122.820 -0.022 0.000 2.522 415 A HA 0.615 4.935 4.320 0.001 0.000 0.256 415 A C 2.084 179.656 177.584 -0.021 0.000 1.086 415 A CA 1.704 53.728 52.037 -0.022 0.000 0.763 415 A CB -0.316 18.672 19.000 -0.021 0.000 1.024 415 A HN 2.365 nan 8.150 nan 0.000 0.502 416 G N 1.515 110.303 108.800 -0.021 0.000 2.189 416 G HA2 -0.216 3.745 3.960 0.001 0.000 0.267 416 G HA3 -0.216 3.745 3.960 0.001 0.000 0.267 416 G C 0.299 175.190 174.900 -0.015 0.000 0.975 416 G CA 0.318 45.408 45.100 -0.018 0.000 0.644 416 G HN 1.401 nan 8.290 nan 0.000 0.537 417 V N 3.704 123.608 119.914 -0.016 0.000 2.427 417 V HA 0.398 4.519 4.120 0.001 0.000 0.268 417 V C -0.403 175.682 176.094 -0.014 0.000 1.046 417 V CA -0.793 61.496 62.300 -0.018 0.000 0.970 417 V CB 1.035 32.844 31.823 -0.024 0.000 1.001 417 V HN 0.370 nan 8.190 nan 0.000 0.476 418 P HA 0.311 nan 4.420 nan 0.000 0.276 418 P C -0.155 177.139 177.300 -0.010 0.000 1.261 418 P CA -0.393 62.703 63.100 -0.006 0.000 0.800 418 P CB 0.536 32.234 31.700 -0.003 0.000 1.066 419 N N -0.663 118.038 118.700 0.001 0.000 2.776 419 N HA -0.114 4.627 4.740 0.001 0.000 0.250 419 N C 0.449 175.955 175.510 -0.007 0.000 1.112 419 N CA 0.645 53.695 53.050 0.001 0.000 0.733 419 N CB -1.079 37.402 38.487 -0.010 0.000 1.097 419 N HN 0.527 nan 8.380 nan 0.000 0.558 420 K N 0.288 120.689 120.400 0.003 0.000 2.380 420 K HA 0.118 4.439 4.320 0.001 0.000 0.198 420 K C 0.952 177.581 176.600 0.048 0.000 1.070 420 K CA 0.035 56.327 56.287 0.008 0.000 1.040 420 K CB 0.308 32.812 32.500 0.006 0.000 0.903 420 K HN 0.524 nan 8.250 nan 0.000 0.549 421 N N 1.793 120.526 118.700 0.056 0.000 2.424 421 N HA -0.026 4.714 4.740 0.001 0.000 0.257 421 N C -0.476 175.112 175.510 0.130 0.000 1.250 421 N CA -0.013 53.091 53.050 0.089 0.000 0.946 421 N CB 0.580 39.122 38.487 0.091 0.000 1.175 421 N HN -0.196 nan 8.380 nan 0.000 0.477 422 N N 0.339 119.159 118.700 0.201 0.000 2.609 422 N HA 0.242 4.983 4.740 0.001 0.000 0.268 422 N C -2.105 173.588 175.510 0.306 0.000 1.106 422 N CA -1.822 51.389 53.050 0.269 0.000 0.823 422 N CB 1.407 40.133 38.487 0.399 0.000 1.263 422 N HN 0.338 nan 8.380 nan 0.000 0.533 423 P HA -0.146 nan 4.420 nan 0.000 0.220 423 P C 0.522 177.911 177.300 0.149 0.000 1.144 423 P CA 1.093 64.294 63.100 0.169 0.000 0.800 423 P CB 0.588 32.355 31.700 0.110 0.000 0.772 424 E N -1.117 119.162 120.200 0.132 0.000 2.209 424 E HA -0.098 4.252 4.350 0.001 0.000 0.196 424 E C 0.235 176.741 176.600 -0.157 0.000 0.993 424 E CA 0.591 56.969 56.400 -0.037 0.000 0.819 424 E CB -0.263 29.370 29.700 -0.112 0.000 0.745 424 E HN 0.342 nan 8.360 nan 0.000 0.477 425 F N 1.086 121.139 119.950 0.172 0.000 2.422 425 F HA 0.256 4.784 4.527 0.001 0.000 0.333 425 F C -1.870 174.060 175.800 0.216 0.000 1.095 425 F CA -2.977 55.144 58.000 0.202 0.000 1.038 425 F CB 0.873 40.125 39.000 0.419 0.000 1.156 425 F HN -0.178 nan 8.300 nan 0.000 0.483 426 P HA 0.346 nan 4.420 nan 0.000 0.275 426 P C 0.128 177.699 177.300 0.451 0.000 1.227 426 P CA 0.202 63.463 63.100 0.268 0.000 0.781 426 P CB 1.207 32.970 31.700 0.105 0.000 0.906 427 G N 1.707 110.742 108.800 0.393 0.000 2.698 427 G HA2 -0.159 3.802 3.960 0.001 0.000 0.225 427 G HA3 -0.159 3.802 3.960 0.001 0.000 0.225 427 G C -0.801 174.325 174.900 0.375 0.000 1.345 427 G CA -0.393 44.993 45.100 0.476 0.000 0.871 427 G HN 0.798 nan 8.290 nan 0.000 0.540 428 K N 0.856 121.405 120.400 0.248 0.000 2.349 428 K HA 0.611 4.932 4.320 0.001 0.000 0.288 428 K C 0.758 177.427 176.600 0.116 0.000 1.058 428 K CA 0.714 57.067 56.287 0.110 0.000 0.953 428 K CB 0.144 32.633 32.500 -0.018 0.000 0.997 428 K HN 1.193 nan 8.250 nan 0.000 0.477 429 T N 0.542 115.179 114.554 0.140 0.000 2.916 429 T HA 0.812 5.162 4.350 0.001 0.000 0.292 429 T C -0.410 174.308 174.700 0.030 0.000 1.064 429 T CA -0.617 61.549 62.100 0.109 0.000 1.011 429 T CB 1.502 70.502 68.868 0.219 0.000 1.152 429 T HN 0.614 nan 8.240 nan 0.000 0.510 430 S N -0.059 115.617 115.700 -0.040 0.000 2.790 430 S HA 0.568 5.039 4.470 0.001 0.000 0.292 430 S C -1.261 173.301 174.600 -0.063 0.000 1.197 430 S CA -1.044 57.140 58.200 -0.027 0.000 0.851 430 S CB 0.340 63.522 63.200 -0.030 0.000 1.217 430 S HN 0.865 nan 8.310 nan 0.000 0.526 431 Y N 0.966 121.166 120.300 -0.168 0.000 2.511 431 Y HA 0.275 4.826 4.550 0.001 0.000 0.347 431 Y C 1.748 177.448 175.900 -0.333 0.000 1.257 431 Y CA 0.101 58.069 58.100 -0.220 0.000 1.469 431 Y CB 0.731 39.111 38.460 -0.133 0.000 1.353 431 Y HN 0.587 nan 8.280 nan 0.000 0.617 432 V N 5.491 124.759 119.914 -1.077 0.000 2.392 432 V HA -0.240 3.880 4.120 0.001 0.000 0.249 432 V C -0.098 175.540 176.094 -0.760 0.000 1.059 432 V CA 1.614 63.253 62.300 -1.101 0.000 1.051 432 V CB -0.689 30.277 31.823 -1.428 0.000 0.658 432 V HN 0.612 nan 8.190 nan 0.000 0.455 433 Y N 1.325 121.208 120.300 -0.695 0.000 2.594 433 Y HA 0.671 5.221 4.550 0.001 0.000 0.342 433 Y C 0.352 176.169 175.900 -0.137 0.000 1.010 433 Y CA -0.202 57.742 58.100 -0.259 0.000 1.270 433 Y CB 0.502 38.922 38.460 -0.066 0.000 1.125 433 Y HN 0.213 nan 8.280 nan 0.000 0.513 434 S N 1.698 117.392 115.700 -0.010 0.000 2.567 434 S HA 0.464 4.935 4.470 0.001 0.000 0.270 434 S C -0.439 174.140 174.600 -0.034 0.000 1.152 434 S CA -0.736 57.447 58.200 -0.028 0.000 0.835 434 S CB 1.321 64.505 63.200 -0.027 0.000 1.115 434 S HN 0.642 nan 8.310 nan 0.000 0.459 435 E N 0.752 120.935 120.200 -0.029 0.000 2.734 435 E HA 0.147 4.497 4.350 0.001 0.000 0.211 435 E C 0.474 177.081 176.600 0.011 0.000 0.991 435 E CA -0.103 56.298 56.400 0.002 0.000 1.065 435 E CB 0.713 30.418 29.700 0.008 0.000 1.047 435 E HN 0.602 nan 8.360 nan 0.000 0.470 436 E N 1.388 121.578 120.200 -0.016 0.000 2.047 436 E HA -0.139 4.212 4.350 0.001 0.000 0.191 436 E C 1.880 178.461 176.600 -0.031 0.000 0.987 436 E CA 1.656 58.038 56.400 -0.030 0.000 0.799 436 E CB -0.033 29.635 29.700 -0.053 0.000 0.752 436 E HN 0.271 nan 8.360 nan 0.000 0.449 437 A N 0.803 123.598 122.820 -0.042 0.000 1.902 437 A HA -0.049 4.272 4.320 0.001 0.000 0.217 437 A C 2.445 180.052 177.584 0.039 0.000 1.181 437 A CA 2.126 54.139 52.037 -0.039 0.000 0.623 437 A CB -1.053 17.928 19.000 -0.031 0.000 0.818 437 A HN 0.386 nan 8.150 nan 0.000 0.443 438 A N -0.417 122.437 122.820 0.057 0.000 1.902 438 A HA -0.170 4.151 4.320 0.001 0.000 0.217 438 A C 2.208 179.940 177.584 0.246 0.000 1.181 438 A CA 1.878 53.986 52.037 0.118 0.000 0.623 438 A CB -0.453 18.635 19.000 0.147 0.000 0.818 438 A HN 0.480 nan 8.150 nan 0.000 0.443 439 R N -0.705 119.899 120.500 0.173 0.000 2.091 439 R HA -0.108 4.233 4.340 0.001 0.000 0.238 439 R C 2.275 178.665 176.300 0.150 0.000 1.136 439 R CA 1.589 57.788 56.100 0.165 0.000 0.959 439 R CB -0.702 29.633 30.300 0.058 0.000 0.856 439 R HN 0.529 nan 8.270 nan 0.000 0.437 440 G N -0.589 108.256 108.800 0.075 0.000 2.402 440 G HA2 -0.288 3.672 3.960 0.001 0.000 0.216 440 G HA3 -0.288 3.672 3.960 0.001 0.000 0.216 440 G C 1.264 176.180 174.900 0.027 0.000 1.162 440 G CA 0.512 45.626 45.100 0.024 0.000 0.777 440 G HN 0.342 nan 8.290 nan 0.000 0.539 441 F N 0.700 120.595 119.950 -0.092 0.000 2.046 441 F HA -0.118 4.410 4.527 0.001 0.000 0.297 441 F C 2.493 178.225 175.800 -0.114 0.000 1.123 441 F CA 1.525 59.451 58.000 -0.122 0.000 1.199 441 F CB -0.256 38.604 39.000 -0.233 0.000 0.972 441 F HN 0.166 nan 8.300 nan 0.000 0.474 442 Y N -0.759 119.672 120.300 0.219 0.000 2.293 442 Y HA -0.184 4.367 4.550 0.001 0.000 0.291 442 Y C 2.606 178.551 175.900 0.075 0.000 1.137 442 Y CA 1.790 59.933 58.100 0.071 0.000 1.202 442 Y CB -1.247 37.246 38.460 0.056 0.000 0.990 442 Y HN 0.311 nan 8.280 nan 0.000 0.537 443 H N -1.233 117.885 119.070 0.079 0.000 2.326 443 H HA -0.178 4.379 4.556 0.001 0.000 0.301 443 H C 2.186 177.420 175.328 -0.156 0.000 1.081 443 H CA 2.315 58.353 56.048 -0.017 0.000 1.334 443 H CB -0.368 29.366 29.762 -0.046 0.000 1.385 443 H HN 0.341 nan 8.280 nan 0.000 0.504 444 H N -1.167 117.602 119.070 -0.501 0.000 2.423 444 H HA -0.105 4.452 4.556 0.001 0.000 0.297 444 H C 1.975 176.858 175.328 -0.741 0.000 1.075 444 H CA 1.733 57.281 56.048 -0.834 0.000 1.342 444 H CB -0.560 28.503 29.762 -1.166 0.000 1.395 444 H HN 0.566 nan 8.280 nan 0.000 0.530 445 W N 1.244 122.113 121.300 -0.718 0.000 2.355 445 W HA -0.236 4.424 4.660 0.001 0.000 0.309 445 W C 2.785 179.069 176.519 -0.391 0.000 1.206 445 W CA 2.686 59.778 57.345 -0.420 0.000 1.284 445 W CB -0.721 28.595 29.460 -0.241 0.000 1.145 445 W HN 0.296 nan 8.180 nan 0.000 0.502 446 S N 0.541 116.155 115.700 -0.143 0.000 2.400 446 S HA -0.211 4.260 4.470 0.001 0.000 0.232 446 S C 1.887 176.172 174.600 -0.525 0.000 1.025 446 S CA 1.376 59.381 58.200 -0.325 0.000 0.993 446 S CB -0.641 62.547 63.200 -0.020 0.000 0.808 446 S HN 0.449 nan 8.310 nan 0.000 0.478 447 R N 0.473 120.597 120.500 -0.627 0.000 2.062 447 R HA 0.156 4.497 4.340 0.001 0.000 0.229 447 R C 2.639 178.554 176.300 -0.642 0.000 1.128 447 R CA 1.637 57.364 56.100 -0.622 0.000 0.960 447 R CB -0.461 29.405 30.300 -0.723 0.000 0.855 447 R HN 0.465 nan 8.270 nan 0.000 0.432 448 M N -0.009 119.113 119.600 -0.797 0.000 2.149 448 M HA -0.157 4.324 4.480 0.001 0.000 0.261 448 M C 2.178 178.120 176.300 -0.597 0.000 1.064 448 M CA 1.455 56.345 55.300 -0.684 0.000 1.102 448 M CB -0.167 32.067 32.600 -0.611 0.000 1.369 448 M HN 0.128 nan 8.290 nan 0.000 0.408 449 M N -0.411 118.756 119.600 -0.720 0.000 2.319 449 M HA -0.063 4.418 4.480 0.001 0.000 0.265 449 M C 2.095 178.112 176.300 -0.471 0.000 1.068 449 M CA 1.465 56.351 55.300 -0.690 0.000 1.118 449 M CB -0.851 31.083 32.600 -1.111 0.000 1.395 449 M HN 0.347 nan 8.290 nan 0.000 0.435 450 S N -1.655 113.793 115.700 -0.420 0.000 2.540 450 S HA 0.187 4.658 4.470 0.001 0.000 0.222 450 S C 0.334 174.792 174.600 -0.237 0.000 1.008 450 S CA -0.467 57.567 58.200 -0.278 0.000 0.939 450 S CB 0.253 63.316 63.200 -0.229 0.000 0.865 450 S HN 0.399 nan 8.310 nan 0.000 0.499 451 E N 2.296 122.320 120.200 -0.293 0.000 2.101 451 E HA 0.306 4.657 4.350 0.001 0.000 0.260 451 E C -2.189 174.246 176.600 -0.275 0.000 0.897 451 E CA -2.267 53.982 56.400 -0.253 0.000 0.744 451 E CB 1.564 31.106 29.700 -0.264 0.000 1.140 451 E HN 0.135 nan 8.360 nan 0.000 0.419 452 P HA -0.159 nan 4.420 nan 0.000 0.215 452 P C 0.336 177.525 177.300 -0.186 0.000 1.153 452 P CA 0.980 63.975 63.100 -0.174 0.000 0.853 452 P CB 0.348 31.984 31.700 -0.107 0.000 0.788 453 S N -2.416 113.193 115.700 -0.152 0.000 2.537 453 S HA 0.236 4.707 4.470 0.001 0.000 0.301 453 S C 0.114 174.660 174.600 -0.090 0.000 1.092 453 S CA -0.769 57.377 58.200 -0.091 0.000 1.048 453 S CB 0.215 63.414 63.200 -0.002 0.000 1.053 453 S HN 0.024 nan 8.310 nan 0.000 0.501 454 W N 1.865 123.183 121.300 0.029 0.000 2.611 454 W HA -0.001 4.660 4.660 0.001 0.000 0.251 454 W C 1.446 177.992 176.519 0.045 0.000 1.265 454 W CA 0.099 57.478 57.345 0.057 0.000 1.295 454 W CB 0.052 29.552 29.460 0.066 0.000 1.129 454 W HN 0.735 nan 8.180 nan 0.000 0.630 455 D N -0.668 119.861 120.400 0.215 0.000 2.158 455 D HA -0.191 4.449 4.640 0.001 0.000 0.197 455 D C 2.186 178.556 176.300 0.117 0.000 0.995 455 D CA 2.354 56.438 54.000 0.139 0.000 0.846 455 D CB -0.635 40.215 40.800 0.083 0.000 0.941 455 D HN 0.291 nan 8.370 nan 0.000 0.456 456 T N -1.839 112.769 114.554 0.090 0.000 3.042 456 T HA 0.027 4.378 4.350 0.001 0.000 0.245 456 T C 1.940 176.712 174.700 0.119 0.000 1.029 456 T CA -0.173 61.971 62.100 0.073 0.000 1.120 456 T CB -0.402 68.474 68.868 0.014 0.000 0.917 456 T HN -0.032 nan 8.240 nan 0.000 0.467 457 L N 2.678 123.961 121.223 0.100 0.000 2.083 457 L HA 0.072 4.413 4.340 0.001 0.000 0.209 457 L C 2.445 179.663 176.870 0.581 0.000 1.083 457 L CA 1.912 56.843 54.840 0.151 0.000 0.752 457 L CB -0.649 41.238 42.059 -0.287 0.000 0.899 457 L HN 0.492 nan 8.230 nan 0.000 0.433 458 K N -1.560 119.195 120.400 0.592 0.000 2.442 458 K HA 0.035 4.356 4.320 0.001 0.000 0.198 458 K C 0.909 177.554 176.600 0.075 0.000 1.042 458 K CA 0.497 57.003 56.287 0.365 0.000 0.958 458 K CB -0.295 32.319 32.500 0.190 0.000 0.766 458 K HN 0.230 nan 8.250 nan 0.000 0.474 459 S N 0.000 115.830 115.700 0.217 0.000 2.498 459 S HA 0.000 4.471 4.470 0.001 0.000 0.327 459 S CA 0.000 58.293 58.200 0.156 0.000 1.107 459 S CB 0.000 63.275 63.200 0.126 0.000 0.593 459 S HN 0.000 nan 8.310 nan 0.000 0.517