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 1fvo_1_A DATA FIRST_RESID 34 DATA SEQUENCE KVQLKGRDLL TLKNFTGEEI KYMLWLSADL KFRIKQKGEY LPLLQGKSLG DATA SEQUENCE MIFEKRSTRT RLSTETGFAL LGGHPCFLTT QDIHLGVNES LTDTARVLSS DATA SEQUENCE MADAVLARVY KQSDLDTLAK EASIPIINGL SDLYHPIQIL ADYLTLQEHY DATA SEQUENCE SSLKGLTLSW IGDGNNILHS IMMSAAKFGM HLQAATPKGY EPDASVTKLA DATA SEQUENCE EQYAKENGTK LLLTNDPLEA AHGGNVLITD TWISMGREEE KKKRLQAFQG DATA SEQUENCE YQVTMKTAKV AASDWTFLHC LPRKPEEVDD EVFYSPRSLV FPEAENRKWT DATA SEQUENCE IMAVMVSLLT DYSPQLQKPK F 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 34 K HA 0.000 nan 4.320 nan 0.000 0.191 34 K C 0.000 176.548 176.600 -0.087 0.000 0.988 34 K CA 0.000 56.260 56.287 -0.045 0.000 0.838 34 K CB 0.000 32.491 32.500 -0.015 0.000 1.064 35 V N 2.749 122.561 119.914 -0.170 0.000 2.347 35 V HA 0.427 4.547 4.120 0.000 0.000 0.280 35 V C -0.590 175.334 176.094 -0.283 0.000 1.021 35 V CA -0.348 61.804 62.300 -0.247 0.000 0.847 35 V CB 1.433 33.011 31.823 -0.409 0.000 0.990 35 V HN 0.138 nan 8.190 nan 0.000 0.444 36 Q N 4.348 124.050 119.800 -0.165 0.000 2.506 36 Q HA 0.479 4.819 4.340 0.000 0.000 0.242 36 Q C 0.414 176.373 176.000 -0.068 0.000 1.060 36 Q CA -0.137 55.595 55.803 -0.117 0.000 0.826 36 Q CB 1.474 30.165 28.738 -0.078 0.000 1.169 36 Q HN 0.722 nan 8.270 nan 0.000 0.521 37 L N 0.941 122.142 121.223 -0.037 0.000 2.463 37 L HA 0.186 4.526 4.340 0.000 0.000 0.219 37 L C 0.829 177.745 176.870 0.076 0.000 1.088 37 L CA -0.025 54.855 54.840 0.067 0.000 0.849 37 L CB 0.155 42.317 42.059 0.172 0.000 1.012 37 L HN 0.430 nan 8.230 nan 0.000 0.468 38 K N 1.128 121.558 120.400 0.051 0.000 2.504 38 K HA 0.006 4.326 4.320 0.000 0.000 0.278 38 K C 1.095 177.724 176.600 0.047 0.000 1.025 38 K CA 1.065 57.386 56.287 0.057 0.000 1.093 38 K CB 0.135 32.658 32.500 0.040 0.000 0.873 38 K HN 0.286 nan 8.250 nan 0.000 0.483 39 G N 3.394 112.230 108.800 0.060 0.000 2.176 39 G HA2 -0.291 3.669 3.960 0.000 0.000 0.253 39 G HA3 -0.291 3.669 3.960 0.000 0.000 0.253 39 G C 0.016 174.947 174.900 0.052 0.000 0.979 39 G CA 0.232 45.361 45.100 0.050 0.000 0.641 39 G HN 0.650 nan 8.290 nan 0.000 0.530 40 R N 0.819 121.362 120.500 0.071 0.000 2.543 40 R HA 0.489 4.829 4.340 0.000 0.000 0.268 40 R C -0.369 176.005 176.300 0.124 0.000 1.067 40 R CA -0.486 55.661 56.100 0.077 0.000 1.142 40 R CB 0.663 31.006 30.300 0.071 0.000 1.110 40 R HN 0.270 nan 8.270 nan 0.000 0.549 41 D N 1.238 121.710 120.400 0.120 0.000 2.294 41 D HA 0.169 4.809 4.640 0.000 0.000 0.250 41 D C -0.391 176.054 176.300 0.242 0.000 1.058 41 D CA -0.263 53.816 54.000 0.132 0.000 0.950 41 D CB 1.673 42.524 40.800 0.085 0.000 1.158 41 D HN 0.150 nan 8.370 nan 0.000 0.453 42 L N 2.683 124.003 121.223 0.161 0.000 2.445 42 L HA 0.207 4.547 4.340 0.000 0.000 0.252 42 L C 0.602 177.507 176.870 0.058 0.000 1.105 42 L CA -0.271 54.639 54.840 0.118 0.000 0.943 42 L CB 0.198 42.230 42.059 -0.046 0.000 1.277 42 L HN 0.288 nan 8.230 nan 0.000 0.465 43 L N 1.206 122.485 121.223 0.092 0.000 2.354 43 L HA 0.244 4.584 4.340 0.000 0.000 0.212 43 L C 0.700 177.549 176.870 -0.036 0.000 1.091 43 L CA 0.590 55.455 54.840 0.042 0.000 0.828 43 L CB 0.392 42.482 42.059 0.052 0.000 0.973 43 L HN 0.524 nan 8.230 nan 0.000 0.461 44 T N -1.854 112.655 114.554 -0.075 0.000 3.128 44 T HA 0.196 4.546 4.350 0.000 0.000 0.363 44 T C -0.131 174.510 174.700 -0.098 0.000 1.610 44 T CA -0.646 61.276 62.100 -0.297 0.000 1.126 44 T CB 1.014 69.370 68.868 -0.854 0.000 1.416 44 T HN -0.230 nan 8.240 nan 0.000 0.480 45 L N 3.440 124.585 121.223 -0.131 0.000 2.450 45 L HA 0.181 4.521 4.340 0.000 0.000 0.224 45 L C 2.380 179.331 176.870 0.135 0.000 1.149 45 L CA 1.555 56.404 54.840 0.015 0.000 0.816 45 L CB -0.929 41.113 42.059 -0.029 0.000 0.932 45 L HN 0.785 nan 8.230 nan 0.000 0.449 46 K N -0.011 120.413 120.400 0.040 0.000 2.103 46 K HA -0.174 4.146 4.320 0.000 0.000 0.207 46 K C 1.277 177.963 176.600 0.143 0.000 1.048 46 K CA 1.546 57.907 56.287 0.122 0.000 0.930 46 K CB 0.072 32.587 32.500 0.026 0.000 0.716 46 K HN 0.382 nan 8.250 nan 0.000 0.444 47 N N -0.171 118.605 118.700 0.127 0.000 2.322 47 N HA 0.020 4.760 4.740 0.000 0.000 0.194 47 N C -0.786 174.614 175.510 -0.183 0.000 1.126 47 N CA 0.406 53.444 53.050 -0.021 0.000 0.845 47 N CB 0.293 38.710 38.487 -0.116 0.000 0.976 47 N HN 0.023 nan 8.380 nan 0.000 0.475 48 F N 0.863 120.798 119.950 -0.025 0.000 2.480 48 F HA 0.257 4.784 4.527 0.000 0.000 0.329 48 F C 1.191 176.954 175.800 -0.061 0.000 1.091 48 F CA -1.157 56.826 58.000 -0.028 0.000 0.972 48 F CB 1.171 40.167 39.000 -0.006 0.000 1.150 48 F HN -0.229 nan 8.300 nan 0.000 0.467 49 T N -1.310 113.276 114.554 0.053 0.000 2.849 49 T HA 0.366 4.716 4.350 0.000 0.000 0.284 49 T C 1.347 176.015 174.700 -0.053 0.000 1.004 49 T CA -0.210 61.868 62.100 -0.037 0.000 1.021 49 T CB 1.394 70.227 68.868 -0.058 0.000 1.013 49 T HN 0.721 nan 8.240 nan 0.000 0.527 50 G N 0.003 108.698 108.800 -0.174 0.000 2.450 50 G HA2 -0.200 3.760 3.960 0.000 0.000 0.220 50 G HA3 -0.200 3.760 3.960 0.000 0.000 0.220 50 G C 1.339 176.052 174.900 -0.313 0.000 1.130 50 G CA 0.850 45.737 45.100 -0.356 0.000 0.760 50 G HN 0.803 nan 8.290 nan 0.000 0.557 51 E N 0.805 120.910 120.200 -0.158 0.000 2.110 51 E HA -0.073 4.277 4.350 0.000 0.000 0.193 51 E C 2.419 179.047 176.600 0.046 0.000 0.988 51 E CA 1.305 57.667 56.400 -0.065 0.000 0.804 51 E CB -0.161 29.522 29.700 -0.029 0.000 0.745 51 E HN 0.644 nan 8.360 nan 0.000 0.458 52 E N -0.337 119.909 120.200 0.076 0.000 2.076 52 E HA -0.082 4.268 4.350 0.000 0.000 0.190 52 E C 2.192 178.938 176.600 0.244 0.000 0.979 52 E CA 1.022 57.544 56.400 0.202 0.000 0.807 52 E CB -0.114 29.743 29.700 0.261 0.000 0.761 52 E HN 0.339 nan 8.360 nan 0.000 0.454 53 I N 1.439 122.105 120.570 0.162 0.000 2.361 53 I HA -0.252 3.918 4.170 0.000 0.000 0.251 53 I C 2.191 178.410 176.117 0.169 0.000 1.133 53 I CA 1.124 62.526 61.300 0.170 0.000 1.413 53 I CB -0.203 37.963 38.000 0.276 0.000 1.073 53 I HN 0.011 nan 8.210 nan 0.000 0.424 54 K N -0.011 120.391 120.400 0.003 0.000 2.148 54 K HA -0.209 4.112 4.320 0.000 0.000 0.204 54 K C 2.175 178.922 176.600 0.244 0.000 1.050 54 K CA 1.347 57.550 56.287 -0.139 0.000 0.942 54 K CB -0.288 32.021 32.500 -0.318 0.000 0.724 54 K HN 0.240 nan 8.250 nan 0.000 0.446 55 Y N 1.662 122.098 120.300 0.226 0.000 2.181 55 Y HA -0.194 4.356 4.550 0.000 0.000 0.288 55 Y C 2.035 178.094 175.900 0.266 0.000 1.146 55 Y CA 1.558 59.860 58.100 0.338 0.000 1.164 55 Y CB -0.102 38.483 38.460 0.208 0.000 0.982 55 Y HN -0.045 nan 8.280 nan 0.000 0.515 56 M N -0.699 119.018 119.600 0.194 0.000 2.159 56 M HA -0.221 4.259 4.480 0.000 0.000 0.263 56 M C 2.087 178.450 176.300 0.104 0.000 1.063 56 M CA 1.581 56.931 55.300 0.083 0.000 1.110 56 M CB -0.466 32.188 32.600 0.090 0.000 1.374 56 M HN 0.299 nan 8.290 nan 0.000 0.411 57 L N -1.469 119.873 121.223 0.197 0.000 2.156 57 L HA -0.181 4.159 4.340 0.000 0.000 0.208 57 L C 2.434 179.544 176.870 0.399 0.000 1.095 57 L CA 0.774 55.782 54.840 0.280 0.000 0.770 57 L CB -0.720 41.531 42.059 0.319 0.000 0.914 57 L HN 0.501 nan 8.230 nan 0.000 0.439 58 W N 1.129 122.553 121.300 0.206 0.000 2.355 58 W HA -0.198 4.462 4.660 0.000 0.000 0.309 58 W C 2.181 178.695 176.519 -0.008 0.000 1.206 58 W CA 1.163 58.589 57.345 0.135 0.000 1.284 58 W CB -0.639 28.888 29.460 0.112 0.000 1.145 58 W HN 0.011 nan 8.180 nan 0.000 0.502 59 L N 0.509 121.669 121.223 -0.105 0.000 2.083 59 L HA -0.233 4.107 4.340 0.000 0.000 0.209 59 L C 2.532 179.414 176.870 0.019 0.000 1.083 59 L CA 1.818 56.529 54.840 -0.214 0.000 0.752 59 L CB -0.663 41.208 42.059 -0.313 0.000 0.899 59 L HN -0.139 nan 8.230 nan 0.000 0.433 60 S N -0.190 115.568 115.700 0.097 0.000 2.368 60 S HA -0.185 4.285 4.470 0.000 0.000 0.225 60 S C 2.065 176.745 174.600 0.133 0.000 1.030 60 S CA 1.222 59.517 58.200 0.157 0.000 0.999 60 S CB -0.303 63.009 63.200 0.186 0.000 0.844 60 S HN 0.608 nan 8.310 nan 0.000 0.459 61 A N 1.568 124.478 122.820 0.149 0.000 1.873 61 A HA -0.166 4.154 4.320 0.000 0.000 0.215 61 A C 1.880 179.522 177.584 0.097 0.000 1.186 61 A CA 1.961 54.059 52.037 0.102 0.000 0.616 61 A CB -0.953 18.132 19.000 0.142 0.000 0.823 61 A HN 0.502 nan 8.150 nan 0.000 0.442 62 D N -0.554 119.932 120.400 0.143 0.000 2.103 62 D HA -0.172 4.469 4.640 0.000 0.000 0.190 62 D C 1.722 178.106 176.300 0.141 0.000 0.997 62 D CA 1.407 55.504 54.000 0.161 0.000 0.833 62 D CB -0.187 40.677 40.800 0.107 0.000 0.961 62 D HN 0.159 nan 8.370 nan 0.000 0.447 63 L N 0.808 122.081 121.223 0.084 0.000 2.042 63 L HA -0.110 4.230 4.340 0.000 0.000 0.210 63 L C 2.347 179.169 176.870 -0.080 0.000 1.076 63 L CA 1.620 56.490 54.840 0.050 0.000 0.749 63 L CB -0.989 41.141 42.059 0.118 0.000 0.893 63 L HN 0.128 nan 8.230 nan 0.000 0.432 64 K N -1.473 118.763 120.400 -0.273 0.000 2.097 64 K HA -0.233 4.087 4.320 0.000 0.000 0.206 64 K C 2.264 178.581 176.600 -0.472 0.000 1.049 64 K CA 1.283 57.025 56.287 -0.909 0.000 0.933 64 K CB -0.234 31.693 32.500 -0.956 0.000 0.717 64 K HN 0.155 nan 8.250 nan 0.000 0.442 65 F N 1.917 121.692 119.950 -0.292 0.000 2.084 65 F HA -0.123 4.404 4.527 0.000 0.000 0.296 65 F C 2.027 177.754 175.800 -0.122 0.000 1.111 65 F CA 1.501 59.398 58.000 -0.171 0.000 1.224 65 F CB -0.147 38.803 39.000 -0.083 0.000 0.991 65 F HN -0.072 nan 8.300 nan 0.000 0.471 66 R N 0.121 120.514 120.500 -0.179 0.000 2.096 66 R HA -0.097 4.243 4.340 0.000 0.000 0.235 66 R C 2.263 178.448 176.300 -0.191 0.000 1.127 66 R CA 1.946 57.908 56.100 -0.229 0.000 0.968 66 R CB -0.503 29.780 30.300 -0.028 0.000 0.861 66 R HN 0.379 nan 8.270 nan 0.000 0.440 67 I N 0.302 120.795 120.570 -0.129 0.000 2.385 67 I HA -0.143 4.027 4.170 0.000 0.000 0.244 67 I C 2.551 178.644 176.117 -0.039 0.000 1.089 67 I CA 0.832 62.120 61.300 -0.020 0.000 1.410 67 I CB -0.139 37.959 38.000 0.163 0.000 1.117 67 I HN 0.045 nan 8.210 nan 0.000 0.429 68 K N 0.633 120.937 120.400 -0.160 0.000 2.062 68 K HA -0.140 4.180 4.320 0.000 0.000 0.205 68 K C 2.122 178.644 176.600 -0.130 0.000 1.051 68 K CA 1.349 57.570 56.287 -0.110 0.000 0.941 68 K CB 0.167 32.507 32.500 -0.267 0.000 0.719 68 K HN 0.301 nan 8.250 nan 0.000 0.440 69 Q N -0.346 119.315 119.800 -0.232 0.000 2.178 69 Q HA 0.003 4.343 4.340 0.000 0.000 0.195 69 Q C 1.722 177.550 176.000 -0.286 0.000 0.960 69 Q CA 0.898 56.557 55.803 -0.240 0.000 0.843 69 Q CB 0.325 28.901 28.738 -0.270 0.000 0.927 69 Q HN 0.115 nan 8.270 nan 0.000 0.487 70 K N -0.465 119.677 120.400 -0.430 0.000 2.365 70 K HA 0.044 4.364 4.320 0.000 0.000 0.197 70 K C 0.848 177.350 176.600 -0.164 0.000 1.042 70 K CA 0.588 56.679 56.287 -0.328 0.000 0.987 70 K CB 0.383 32.624 32.500 -0.431 0.000 0.779 70 K HN 0.378 nan 8.250 nan 0.000 0.484 71 G N 2.172 110.897 108.800 -0.125 0.000 2.155 71 G HA2 -0.298 3.662 3.960 0.000 0.000 0.257 71 G HA3 -0.298 3.662 3.960 0.000 0.000 0.257 71 G C -0.374 174.524 174.900 -0.004 0.000 0.983 71 G CA 0.301 45.375 45.100 -0.043 0.000 0.676 71 G HN 0.395 nan 8.290 nan 0.000 0.528 72 E N -1.067 119.120 120.200 -0.021 0.000 2.392 72 E HA 0.417 4.768 4.350 0.000 0.000 0.256 72 E C -0.448 176.210 176.600 0.096 0.000 1.145 72 E CA -0.505 55.910 56.400 0.025 0.000 0.929 72 E CB 0.843 30.536 29.700 -0.012 0.000 0.998 72 E HN 0.289 nan 8.360 nan 0.000 0.442 73 Y N 1.655 121.941 120.300 -0.022 0.000 2.334 73 Y HA 0.328 4.878 4.550 0.000 0.000 0.336 73 Y C -1.252 174.630 175.900 -0.030 0.000 0.960 73 Y CA -0.804 57.284 58.100 -0.020 0.000 1.164 73 Y CB 0.483 38.934 38.460 -0.015 0.000 1.155 73 Y HN 0.324 nan 8.280 nan 0.000 0.478 74 L N 9.794 130.689 121.223 -0.546 0.000 2.366 74 L HA 0.396 4.736 4.340 0.000 0.000 0.266 74 L C -2.132 174.364 176.870 -0.623 0.000 1.010 74 L CA -1.756 52.797 54.840 -0.479 0.000 0.879 74 L CB 1.669 43.535 42.059 -0.322 0.000 1.228 74 L HN 0.541 nan 8.230 nan 0.000 0.439 75 P HA 0.070 nan 4.420 nan 0.000 0.228 75 P C 0.944 178.083 177.300 -0.268 0.000 1.748 75 P CA -0.058 62.776 63.100 -0.443 0.000 0.909 75 P CB 0.184 31.721 31.700 -0.272 0.000 1.882 76 L N -0.526 120.520 121.223 -0.296 0.000 2.265 76 L HA -0.070 4.270 4.340 0.000 0.000 0.215 76 L C 1.863 178.615 176.870 -0.197 0.000 1.117 76 L CA 1.228 55.928 54.840 -0.234 0.000 0.782 76 L CB -0.380 41.490 42.059 -0.314 0.000 0.914 76 L HN 0.156 nan 8.230 nan 0.000 0.441 77 L N -0.825 120.245 121.223 -0.255 0.000 2.965 77 L HA 0.191 4.531 4.340 0.000 0.000 0.254 77 L C 0.708 177.469 176.870 -0.181 0.000 1.220 77 L CA -0.292 54.383 54.840 -0.275 0.000 1.023 77 L CB 0.096 41.807 42.059 -0.579 0.000 1.355 77 L HN 0.204 nan 8.230 nan 0.000 0.545 78 Q N 0.850 120.580 119.800 -0.117 0.000 2.315 78 Q HA 0.150 4.490 4.340 0.000 0.000 0.289 78 Q C 1.308 177.304 176.000 -0.005 0.000 1.044 78 Q CA 1.269 57.046 55.803 -0.043 0.000 0.920 78 Q CB 0.579 29.302 28.738 -0.026 0.000 1.214 78 Q HN 0.433 nan 8.270 nan 0.000 0.392 79 G N 2.759 111.578 108.800 0.032 0.000 2.179 79 G HA2 -0.221 3.739 3.960 0.000 0.000 0.260 79 G HA3 -0.221 3.739 3.960 0.000 0.000 0.260 79 G C -0.292 174.656 174.900 0.080 0.000 0.977 79 G CA 0.293 45.423 45.100 0.050 0.000 0.641 79 G HN 0.510 nan 8.290 nan 0.000 0.533 80 K N 0.529 120.989 120.400 0.100 0.000 2.166 80 K HA 0.747 5.067 4.320 0.000 0.000 0.245 80 K C 0.173 176.982 176.600 0.349 0.000 0.967 80 K CA 0.116 56.513 56.287 0.184 0.000 0.863 80 K CB 1.942 34.538 32.500 0.160 0.000 1.107 80 K HN 0.648 nan 8.250 nan 0.000 0.436 81 S N 0.358 116.268 115.700 0.349 0.000 2.599 81 S HA 0.702 5.172 4.470 0.000 0.000 0.287 81 S C -1.113 173.523 174.600 0.059 0.000 1.105 81 S CA -0.968 57.411 58.200 0.298 0.000 0.899 81 S CB 1.569 64.893 63.200 0.206 0.000 1.100 81 S HN 0.437 nan 8.310 nan 0.000 0.482 82 L N 1.226 122.260 121.223 -0.314 0.000 2.410 82 L HA 0.823 5.163 4.340 0.000 0.000 0.270 82 L C -0.080 176.627 176.870 -0.272 0.000 0.983 82 L CA -0.067 54.469 54.840 -0.506 0.000 0.822 82 L CB 1.695 42.970 42.059 -1.306 0.000 1.285 82 L HN 1.037 nan 8.230 nan 0.000 0.409 83 G N 5.554 114.263 108.800 -0.151 0.000 2.329 83 G HA2 0.507 4.467 3.960 0.000 0.000 0.309 83 G HA3 0.507 4.467 3.960 0.000 0.000 0.309 83 G C -0.587 174.270 174.900 -0.072 0.000 1.110 83 G CA -0.555 44.497 45.100 -0.080 0.000 0.923 83 G HN 0.570 nan 8.290 nan 0.000 0.430 84 M N 3.668 123.266 119.600 -0.004 0.000 2.047 84 M HA 0.351 4.831 4.480 0.000 0.000 0.342 84 M C -0.515 175.854 176.300 0.115 0.000 1.058 84 M CA -0.171 55.184 55.300 0.092 0.000 0.991 84 M CB 1.475 34.304 32.600 0.381 0.000 1.474 84 M HN 0.268 nan 8.290 nan 0.000 0.419 85 I N 3.601 124.133 120.570 -0.064 0.000 2.304 85 I HA 0.355 4.525 4.170 0.000 0.000 0.291 85 I C -1.000 175.021 176.117 -0.159 0.000 1.018 85 I CA -0.269 60.988 61.300 -0.071 0.000 1.260 85 I CB 0.551 38.495 38.000 -0.093 0.000 1.390 85 I HN 0.478 nan 8.210 nan 0.000 0.475 86 F N 4.805 124.691 119.950 -0.107 0.000 2.449 86 F HA 0.334 4.861 4.527 0.000 0.000 0.342 86 F C 1.225 176.972 175.800 -0.089 0.000 1.127 86 F CA -0.497 57.466 58.000 -0.062 0.000 0.975 86 F CB 1.524 40.552 39.000 0.048 0.000 1.146 86 F HN 0.466 nan 8.300 nan 0.000 0.444 87 E N 1.918 122.128 120.200 0.018 0.000 2.447 87 E HA 0.090 4.440 4.350 0.000 0.000 0.195 87 E C 0.000 176.590 176.600 -0.018 0.000 1.028 87 E CA 0.435 56.832 56.400 -0.005 0.000 0.876 87 E CB 0.573 30.239 29.700 -0.057 0.000 0.885 87 E HN 0.517 nan 8.360 nan 0.000 0.500 88 K N 0.315 120.707 120.400 -0.013 0.000 2.433 88 K HA 0.426 4.746 4.320 0.000 0.000 0.252 88 K C -0.169 176.499 176.600 0.114 0.000 1.015 88 K CA -0.843 55.445 56.287 0.001 0.000 0.860 88 K CB 2.303 34.714 32.500 -0.150 0.000 1.359 88 K HN -0.163 nan 8.250 nan 0.000 0.452 89 R N 0.492 121.036 120.500 0.074 0.000 2.980 89 R HA 0.155 4.495 4.340 0.000 0.000 0.285 89 R C 0.036 176.377 176.300 0.069 0.000 1.072 89 R CA 0.535 56.669 56.100 0.057 0.000 1.203 89 R CB 0.439 30.758 30.300 0.031 0.000 1.163 89 R HN 0.637 nan 8.270 nan 0.000 0.545 90 S N -2.615 113.084 115.700 -0.002 0.000 2.718 90 S HA 0.169 4.639 4.470 0.000 0.000 0.271 90 S C -0.703 173.842 174.600 -0.092 0.000 0.999 90 S CA -0.199 57.999 58.200 -0.003 0.000 0.899 90 S CB 1.142 64.391 63.200 0.081 0.000 1.148 90 S HN 0.636 nan 8.310 nan 0.000 0.463 91 T N 1.411 115.932 114.554 -0.055 0.000 3.792 91 T HA 0.180 4.531 4.350 0.000 0.000 0.290 91 T C 1.397 176.073 174.700 -0.039 0.000 0.946 91 T CA 0.154 62.206 62.100 -0.080 0.000 1.172 91 T CB -0.463 68.380 68.868 -0.041 0.000 1.095 91 T HN 0.436 nan 8.240 nan 0.000 0.453 92 R N 1.675 122.187 120.500 0.021 0.000 2.080 92 R HA -0.025 4.315 4.340 0.000 0.000 0.236 92 R C 2.380 178.713 176.300 0.055 0.000 1.137 92 R CA 2.537 58.664 56.100 0.045 0.000 0.943 92 R CB -0.938 29.413 30.300 0.085 0.000 0.846 92 R HN 0.348 nan 8.270 nan 0.000 0.431 93 T N 0.029 114.652 114.554 0.115 0.000 2.812 93 T HA -0.113 4.237 4.350 0.000 0.000 0.264 93 T C 1.706 176.513 174.700 0.178 0.000 1.042 93 T CA 1.514 63.724 62.100 0.184 0.000 1.140 93 T CB -0.239 68.815 68.868 0.310 0.000 0.870 93 T HN 0.179 nan 8.240 nan 0.000 0.445 94 R N 1.255 121.788 120.500 0.055 0.000 2.070 94 R HA 0.055 4.395 4.340 0.000 0.000 0.232 94 R C 2.280 178.493 176.300 -0.146 0.000 1.138 94 R CA 1.500 57.492 56.100 -0.179 0.000 0.936 94 R CB -1.060 28.907 30.300 -0.554 0.000 0.839 94 R HN 0.336 nan 8.270 nan 0.000 0.429 95 L N 0.575 121.714 121.223 -0.140 0.000 1.989 95 L HA -0.210 4.130 4.340 0.000 0.000 0.211 95 L C 2.629 179.447 176.870 -0.086 0.000 1.071 95 L CA 1.976 56.744 54.840 -0.120 0.000 0.749 95 L CB -0.579 41.421 42.059 -0.099 0.000 0.890 95 L HN 0.532 nan 8.230 nan 0.000 0.431 96 S N -1.681 113.982 115.700 -0.062 0.000 2.359 96 S HA -0.211 4.259 4.470 0.000 0.000 0.224 96 S C 1.868 176.437 174.600 -0.052 0.000 1.035 96 S CA 1.853 60.006 58.200 -0.079 0.000 1.018 96 S CB -0.979 62.186 63.200 -0.058 0.000 0.876 96 S HN 0.390 nan 8.310 nan 0.000 0.448 97 T N 1.725 116.282 114.554 0.005 0.000 2.821 97 T HA -0.024 4.326 4.350 0.000 0.000 0.267 97 T C 1.813 176.537 174.700 0.040 0.000 1.046 97 T CA 1.468 63.594 62.100 0.044 0.000 1.139 97 T CB -0.343 68.581 68.868 0.094 0.000 0.871 97 T HN 0.636 nan 8.240 nan 0.000 0.454 98 E N 0.698 120.892 120.200 -0.009 0.000 2.046 98 E HA -0.144 4.206 4.350 0.000 0.000 0.190 98 E C 2.462 179.062 176.600 -0.001 0.000 0.982 98 E CA 1.586 57.970 56.400 -0.027 0.000 0.800 98 E CB -0.016 29.620 29.700 -0.106 0.000 0.756 98 E HN 0.633 nan 8.360 nan 0.000 0.449 99 T N -2.255 112.275 114.554 -0.040 0.000 2.867 99 T HA -0.014 4.336 4.350 0.000 0.000 0.268 99 T C 1.935 176.609 174.700 -0.042 0.000 1.057 99 T CA 0.955 63.028 62.100 -0.046 0.000 1.136 99 T CB -0.516 68.300 68.868 -0.087 0.000 0.874 99 T HN 0.214 nan 8.240 nan 0.000 0.466 100 G N 0.293 109.061 108.800 -0.052 0.000 2.404 100 G HA2 -0.075 3.885 3.960 0.000 0.000 0.215 100 G HA3 -0.075 3.885 3.960 0.000 0.000 0.215 100 G C 1.251 176.164 174.900 0.022 0.000 1.174 100 G CA 0.457 45.518 45.100 -0.065 0.000 0.780 100 G HN 0.455 nan 8.290 nan 0.000 0.537 101 F N 2.188 122.103 119.950 -0.059 0.000 2.134 101 F HA 0.088 4.615 4.527 0.000 0.000 0.299 101 F C 2.835 178.621 175.800 -0.023 0.000 1.097 101 F CA 1.307 59.285 58.000 -0.037 0.000 1.264 101 F CB -0.050 38.932 39.000 -0.031 0.000 1.001 101 F HN 0.222 nan 8.300 nan 0.000 0.479 102 A N -0.381 122.532 122.820 0.155 0.000 1.969 102 A HA -0.129 4.191 4.320 0.000 0.000 0.218 102 A C 1.986 179.600 177.584 0.051 0.000 1.169 102 A CA 1.300 53.398 52.037 0.101 0.000 0.635 102 A CB -1.041 18.017 19.000 0.096 0.000 0.810 102 A HN 0.406 nan 8.150 nan 0.000 0.445 103 L N -0.508 120.727 121.223 0.021 0.000 2.265 103 L HA 0.014 4.354 4.340 0.000 0.000 0.215 103 L C 1.570 178.426 176.870 -0.023 0.000 1.117 103 L CA 1.485 56.351 54.840 0.043 0.000 0.782 103 L CB -0.373 41.688 42.059 0.002 0.000 0.914 103 L HN 0.394 nan 8.230 nan 0.000 0.441 104 L N -1.139 119.999 121.223 -0.142 0.000 2.653 104 L HA 0.354 4.694 4.340 0.000 0.000 0.231 104 L C 1.416 178.124 176.870 -0.270 0.000 1.153 104 L CA 0.459 55.136 54.840 -0.271 0.000 0.933 104 L CB -0.404 41.467 42.059 -0.312 0.000 1.175 104 L HN 0.400 nan 8.230 nan 0.000 0.473 105 G N -0.233 108.492 108.800 -0.125 0.000 2.176 105 G HA2 -0.217 3.743 3.960 0.000 0.000 0.253 105 G HA3 -0.217 3.743 3.960 0.000 0.000 0.253 105 G C 0.487 175.363 174.900 -0.040 0.000 0.979 105 G CA -0.169 44.910 45.100 -0.034 0.000 0.641 105 G HN 0.517 nan 8.290 nan 0.000 0.530 106 G N -1.152 107.554 108.800 -0.157 0.000 2.511 106 G HA2 0.583 4.543 3.960 0.000 0.000 0.316 106 G HA3 0.583 4.543 3.960 0.000 0.000 0.316 106 G C -0.692 174.423 174.900 0.357 0.000 1.210 106 G CA -0.202 44.882 45.100 -0.027 0.000 0.969 106 G HN 0.802 nan 8.290 nan 0.000 0.492 107 H N 0.790 120.119 119.070 0.432 0.000 2.551 107 H HA 0.519 5.075 4.556 0.000 0.000 0.321 107 H C -2.337 173.126 175.328 0.224 0.000 1.028 107 H CA -1.888 54.335 56.048 0.293 0.000 1.215 107 H CB 2.113 31.972 29.762 0.162 0.000 1.414 107 H HN 0.230 nan 8.280 nan 0.000 0.480 108 P HA 0.128 nan 4.420 nan 0.000 0.292 108 P C -0.832 176.164 177.300 -0.507 0.000 1.287 108 P CA -0.466 62.378 63.100 -0.426 0.000 0.800 108 P CB 1.032 32.610 31.700 -0.204 0.000 0.945 109 C N 6.406 125.556 119.300 -0.251 0.000 2.293 109 C HA 0.502 4.962 4.460 0.000 0.000 0.323 109 C C -0.414 174.615 174.990 0.065 0.000 1.240 109 C CA -0.903 58.078 59.018 -0.062 0.000 1.497 109 C CB -1.591 26.165 27.740 0.027 0.000 2.171 109 C HN 0.558 nan 8.230 nan 0.000 0.465 110 F N 7.579 127.496 119.950 -0.056 0.000 2.421 110 F HA 0.676 5.203 4.527 0.000 0.000 0.358 110 F C -0.609 175.197 175.800 0.010 0.000 1.115 110 F CA -0.565 57.425 58.000 -0.017 0.000 1.160 110 F CB 0.368 39.326 39.000 -0.070 0.000 1.123 110 F HN 0.490 nan 8.300 nan 0.000 0.508 111 L N 5.764 126.710 121.223 -0.461 0.000 2.370 111 L HA 0.656 4.996 4.340 0.000 0.000 0.266 111 L C 0.072 176.619 176.870 -0.539 0.000 1.002 111 L CA -0.770 53.802 54.840 -0.447 0.000 0.818 111 L CB 2.367 44.316 42.059 -0.183 0.000 1.325 111 L HN 0.689 nan 8.230 nan 0.000 0.418 112 T N -3.538 110.762 114.554 -0.422 0.000 2.676 112 T HA 0.254 4.604 4.350 0.000 0.000 0.269 112 T C 0.755 175.373 174.700 -0.136 0.000 0.952 112 T CA -0.325 61.615 62.100 -0.266 0.000 1.040 112 T CB 1.409 70.116 68.868 -0.269 0.000 1.352 112 T HN 0.428 nan 8.240 nan 0.000 0.554 113 T N 0.689 115.201 114.554 -0.070 0.000 2.951 113 T HA -0.027 4.323 4.350 0.000 0.000 0.268 113 T C 1.742 176.409 174.700 -0.055 0.000 1.073 113 T CA 1.357 63.435 62.100 -0.036 0.000 1.134 113 T CB -0.321 68.554 68.868 0.012 0.000 0.884 113 T HN 0.559 nan 8.240 nan 0.000 0.479 114 Q N 0.552 120.309 119.800 -0.070 0.000 2.432 114 Q HA 0.047 4.387 4.340 0.000 0.000 0.205 114 Q C 1.550 177.480 176.000 -0.116 0.000 0.945 114 Q CA 0.686 56.446 55.803 -0.072 0.000 0.924 114 Q CB 0.181 28.887 28.738 -0.053 0.000 1.016 114 Q HN 0.430 nan 8.270 nan 0.000 0.503 115 D N 0.280 120.592 120.400 -0.147 0.000 2.394 115 D HA 0.052 4.692 4.640 0.000 0.000 0.237 115 D C 1.042 177.197 176.300 -0.243 0.000 1.028 115 D CA 0.113 54.004 54.000 -0.182 0.000 0.937 115 D CB -0.299 40.396 40.800 -0.176 0.000 1.072 115 D HN 0.265 nan 8.370 nan 0.000 0.457 116 I N -0.417 120.045 120.570 -0.180 0.000 3.332 116 I HA -0.085 4.085 4.170 0.000 0.000 0.280 116 I C 0.966 176.968 176.117 -0.193 0.000 1.285 116 I CA 0.396 61.606 61.300 -0.150 0.000 1.347 116 I CB 0.398 38.358 38.000 -0.066 0.000 1.353 116 I HN 0.052 nan 8.210 nan 0.000 0.611 117 H N 2.210 121.272 119.070 -0.013 0.000 2.705 117 H HA 0.357 4.913 4.556 0.000 0.000 0.269 117 H C 0.422 175.748 175.328 -0.004 0.000 0.998 117 H CA -0.408 55.636 56.048 -0.007 0.000 1.193 117 H CB 0.526 30.285 29.762 -0.005 0.000 1.485 117 H HN 0.548 nan 8.280 nan 0.000 0.521 118 L N 0.984 122.262 121.223 0.090 0.000 2.640 118 L HA -0.006 4.334 4.340 0.000 0.000 0.280 118 L C 1.301 178.201 176.870 0.050 0.000 1.229 118 L CA 1.250 56.124 54.840 0.057 0.000 0.919 118 L CB 0.131 42.208 42.059 0.030 0.000 1.168 118 L HN 0.565 nan 8.230 nan 0.000 0.496 119 G N 2.700 111.527 108.800 0.044 0.000 2.640 119 G HA2 -0.329 3.631 3.960 0.000 0.000 0.226 119 G HA3 -0.329 3.631 3.960 0.000 0.000 0.226 119 G C 0.588 175.508 174.900 0.034 0.000 1.222 119 G CA 0.338 45.459 45.100 0.035 0.000 0.729 119 G HN 0.523 nan 8.290 nan 0.000 0.516 120 V N 0.707 120.651 119.914 0.049 0.000 2.283 120 V HA 0.123 4.243 4.120 0.000 0.000 0.239 120 V C 1.892 178.014 176.094 0.046 0.000 1.035 120 V CA 2.351 64.681 62.300 0.050 0.000 1.018 120 V CB -0.450 31.412 31.823 0.065 0.000 0.658 120 V HN 0.518 nan 8.190 nan 0.000 0.459 121 N N -0.624 118.118 118.700 0.071 0.000 2.187 121 N HA 0.225 4.965 4.740 0.000 0.000 0.212 121 N C -0.008 175.478 175.510 -0.039 0.000 1.152 121 N CA 0.004 53.053 53.050 -0.001 0.000 0.872 121 N CB 1.017 39.466 38.487 -0.062 0.000 1.025 121 N HN 0.485 nan 8.380 nan 0.000 0.514 122 E N 0.579 120.789 120.200 0.016 0.000 2.375 122 E HA 0.173 4.523 4.350 0.000 0.000 0.280 122 E C -0.610 176.001 176.600 0.018 0.000 0.972 122 E CA -0.565 55.839 56.400 0.006 0.000 0.782 122 E CB 1.419 31.134 29.700 0.025 0.000 1.229 122 E HN 0.103 nan 8.360 nan 0.000 0.439 123 S N 2.306 118.011 115.700 0.008 0.000 2.618 123 S HA 0.100 4.570 4.470 0.000 0.000 0.254 123 S C 0.787 175.397 174.600 0.016 0.000 1.284 123 S CA -0.218 57.988 58.200 0.010 0.000 0.975 123 S CB 0.461 63.663 63.200 0.004 0.000 1.022 123 S HN 0.515 nan 8.310 nan 0.000 0.571 124 L N -0.412 120.819 121.223 0.014 0.000 2.388 124 L HA 0.229 4.569 4.340 0.000 0.000 0.209 124 L C 2.672 179.550 176.870 0.013 0.000 1.061 124 L CA 1.358 56.207 54.840 0.015 0.000 0.834 124 L CB -0.998 41.070 42.059 0.015 0.000 1.029 124 L HN 0.913 nan 8.230 nan 0.000 0.473 125 T N -0.397 114.163 114.554 0.010 0.000 2.833 125 T HA -0.142 4.208 4.350 0.000 0.000 0.269 125 T C 1.227 175.933 174.700 0.009 0.000 1.054 125 T CA 1.624 63.730 62.100 0.009 0.000 1.135 125 T CB -0.150 68.722 68.868 0.007 0.000 0.869 125 T HN 0.271 nan 8.240 nan 0.000 0.466 126 D N 0.637 121.042 120.400 0.009 0.000 2.149 126 D HA -0.017 4.623 4.640 0.000 0.000 0.201 126 D C 2.323 178.632 176.300 0.015 0.000 0.972 126 D CA 1.021 55.026 54.000 0.009 0.000 0.835 126 D CB -0.549 40.254 40.800 0.004 0.000 0.966 126 D HN 0.284 nan 8.370 nan 0.000 0.476 127 T N 0.431 114.996 114.554 0.019 0.000 2.821 127 T HA -0.054 4.297 4.350 0.000 0.000 0.267 127 T C 1.965 176.675 174.700 0.017 0.000 1.046 127 T CA 1.217 63.331 62.100 0.023 0.000 1.139 127 T CB -0.171 68.713 68.868 0.027 0.000 0.871 127 T HN 0.168 nan 8.240 nan 0.000 0.454 128 A N 1.702 124.530 122.820 0.013 0.000 1.972 128 A HA -0.078 4.242 4.320 0.000 0.000 0.219 128 A C 2.371 179.962 177.584 0.013 0.000 1.169 128 A CA 1.120 53.164 52.037 0.011 0.000 0.635 128 A CB -0.357 18.649 19.000 0.011 0.000 0.810 128 A HN 0.389 nan 8.150 nan 0.000 0.446 129 R N -0.812 119.696 120.500 0.013 0.000 2.093 129 R HA -0.011 4.329 4.340 0.000 0.000 0.224 129 R C 2.007 178.316 176.300 0.016 0.000 1.101 129 R CA 1.260 57.368 56.100 0.013 0.000 0.979 129 R CB -0.433 29.874 30.300 0.011 0.000 0.877 129 R HN 0.397 nan 8.270 nan 0.000 0.441 130 V N 1.700 121.625 119.914 0.018 0.000 2.307 130 V HA -0.210 3.910 4.120 0.000 0.000 0.245 130 V C 2.349 178.456 176.094 0.021 0.000 1.045 130 V CA 1.566 63.878 62.300 0.021 0.000 1.024 130 V CB -0.423 31.416 31.823 0.027 0.000 0.651 130 V HN 0.251 nan 8.190 nan 0.000 0.449 131 L N -0.058 121.176 121.223 0.018 0.000 2.046 131 L HA -0.167 4.174 4.340 0.000 0.000 0.208 131 L C 2.564 179.445 176.870 0.018 0.000 1.077 131 L CA 1.642 56.492 54.840 0.015 0.000 0.747 131 L CB -0.578 41.485 42.059 0.008 0.000 0.896 131 L HN 0.292 nan 8.230 nan 0.000 0.432 132 S N -0.684 115.026 115.700 0.018 0.000 2.469 132 S HA -0.125 4.345 4.470 0.000 0.000 0.238 132 S C 1.970 176.584 174.600 0.024 0.000 0.998 132 S CA 1.351 59.564 58.200 0.021 0.000 0.957 132 S CB -0.146 63.065 63.200 0.018 0.000 0.764 132 S HN 0.634 nan 8.310 nan 0.000 0.514 133 S N -0.304 115.410 115.700 0.023 0.000 2.511 133 S HA 0.303 4.773 4.470 0.000 0.000 0.214 133 S C 1.335 175.952 174.600 0.029 0.000 0.997 133 S CA -0.185 58.030 58.200 0.025 0.000 0.908 133 S CB -0.071 63.142 63.200 0.021 0.000 0.803 133 S HN 0.370 nan 8.310 nan 0.000 0.504 134 M N 0.826 120.444 119.600 0.030 0.000 2.379 134 M HA 0.475 4.955 4.480 0.000 0.000 0.265 134 M C 0.560 176.887 176.300 0.044 0.000 1.095 134 M CA 0.146 55.468 55.300 0.035 0.000 1.075 134 M CB 1.031 33.650 32.600 0.032 0.000 1.443 134 M HN 0.439 nan 8.290 nan 0.000 0.519 135 A N -0.265 122.579 122.820 0.040 0.000 2.479 135 A HA 0.452 4.772 4.320 0.000 0.000 0.296 135 A C -0.371 177.245 177.584 0.054 0.000 1.121 135 A CA -0.654 51.410 52.037 0.046 0.000 0.743 135 A CB 1.078 20.089 19.000 0.018 0.000 1.323 135 A HN 0.200 nan 8.150 nan 0.000 0.415 136 D N -0.049 120.398 120.400 0.079 0.000 2.354 136 D HA 0.394 5.034 4.640 0.000 0.000 0.209 136 D C 0.434 176.783 176.300 0.082 0.000 1.015 136 D CA 1.454 55.510 54.000 0.093 0.000 0.867 136 D CB 0.737 41.620 40.800 0.140 0.000 0.933 136 D HN 0.783 nan 8.370 nan 0.000 0.520 137 A N 0.092 122.943 122.820 0.051 0.000 2.583 137 A HA 0.490 4.810 4.320 0.000 0.000 0.292 137 A C -1.611 175.958 177.584 -0.026 0.000 1.045 137 A CA -0.565 51.490 52.037 0.030 0.000 0.672 137 A CB 1.324 20.365 19.000 0.069 0.000 1.283 137 A HN -0.092 nan 8.150 nan 0.000 0.419 138 V N 0.980 120.878 119.914 -0.027 0.000 2.656 138 V HA 0.671 4.792 4.120 0.000 0.000 0.307 138 V C -0.682 175.372 176.094 -0.067 0.000 1.051 138 V CA -0.445 61.822 62.300 -0.055 0.000 0.893 138 V CB 1.684 33.483 31.823 -0.040 0.000 0.999 138 V HN 0.941 nan 8.190 nan 0.000 0.426 139 L N 4.363 125.524 121.223 -0.103 0.000 2.325 139 L HA 0.931 5.271 4.340 0.000 0.000 0.281 139 L C -0.093 176.647 176.870 -0.217 0.000 1.004 139 L CA -0.149 54.613 54.840 -0.129 0.000 0.823 139 L CB 1.235 43.225 42.059 -0.115 0.000 1.236 139 L HN 0.783 nan 8.230 nan 0.000 0.415 140 A N 5.370 128.062 122.820 -0.214 0.000 2.343 140 A HA 0.653 4.974 4.320 0.000 0.000 0.316 140 A C -0.797 176.600 177.584 -0.313 0.000 1.104 140 A CA -0.745 51.131 52.037 -0.269 0.000 0.768 140 A CB 1.169 20.081 19.000 -0.148 0.000 1.213 140 A HN 0.797 nan 8.150 nan 0.000 0.456 141 R N 2.353 122.582 120.500 -0.452 0.000 2.247 141 R HA 0.554 4.894 4.340 0.000 0.000 0.329 141 R C -0.793 175.345 176.300 -0.271 0.000 1.014 141 R CA -0.262 55.617 56.100 -0.368 0.000 0.907 141 R CB 0.503 30.529 30.300 -0.457 0.000 1.146 141 R HN 0.758 nan 8.270 nan 0.000 0.499 142 V N 1.175 120.968 119.914 -0.203 0.000 3.103 142 V HA 0.444 4.564 4.120 0.000 0.000 0.318 142 V C 0.212 176.200 176.094 -0.177 0.000 1.114 142 V CA -0.723 61.480 62.300 -0.161 0.000 1.020 142 V CB 1.434 33.227 31.823 -0.050 0.000 1.085 142 V HN 0.679 nan 8.190 nan 0.000 0.446 143 Y N 0.126 120.416 120.300 -0.016 0.000 2.269 143 Y HA 0.264 4.814 4.550 0.000 0.000 0.294 143 Y C 1.471 177.365 175.900 -0.010 0.000 1.120 143 Y CA 1.005 59.098 58.100 -0.012 0.000 1.159 143 Y CB 0.337 38.793 38.460 -0.007 0.000 1.024 143 Y HN 0.493 nan 8.280 nan 0.000 0.532 144 K N 0.880 121.372 120.400 0.154 0.000 2.185 144 K HA 0.097 4.417 4.320 0.000 0.000 0.269 144 K C 0.440 177.075 176.600 0.060 0.000 0.987 144 K CA -0.409 55.930 56.287 0.088 0.000 0.865 144 K CB 1.827 34.371 32.500 0.072 0.000 1.090 144 K HN -0.042 nan 8.250 nan 0.000 0.450 145 Q N 1.924 121.757 119.800 0.056 0.000 2.167 145 Q HA -0.148 4.192 4.340 0.000 0.000 0.202 145 Q C 1.567 177.607 176.000 0.068 0.000 0.970 145 Q CA 2.190 58.038 55.803 0.076 0.000 0.855 145 Q CB 0.010 28.805 28.738 0.095 0.000 0.911 145 Q HN 0.727 nan 8.270 nan 0.000 0.438 146 S N -0.374 115.357 115.700 0.051 0.000 2.399 146 S HA -0.161 4.309 4.470 0.000 0.000 0.231 146 S C 1.370 175.992 174.600 0.037 0.000 1.022 146 S CA 1.245 59.470 58.200 0.042 0.000 0.983 146 S CB -0.441 62.778 63.200 0.031 0.000 0.803 146 S HN 0.375 nan 8.310 nan 0.000 0.480 147 D N 1.881 122.303 120.400 0.037 0.000 2.144 147 D HA 0.029 4.669 4.640 0.000 0.000 0.199 147 D C 1.891 178.206 176.300 0.025 0.000 0.984 147 D CA 0.859 54.877 54.000 0.030 0.000 0.834 147 D CB -0.406 40.415 40.800 0.034 0.000 0.955 147 D HN 0.382 nan 8.370 nan 0.000 0.465 148 L N 0.286 121.527 121.223 0.029 0.000 2.093 148 L HA -0.145 4.195 4.340 0.000 0.000 0.208 148 L C 1.743 178.632 176.870 0.031 0.000 1.085 148 L CA 1.126 55.981 54.840 0.026 0.000 0.755 148 L CB -0.268 41.813 42.059 0.036 0.000 0.904 148 L HN -0.053 nan 8.230 nan 0.000 0.435 149 D N -0.821 119.603 120.400 0.039 0.000 2.097 149 D HA -0.161 4.479 4.640 0.000 0.000 0.197 149 D C 2.097 178.412 176.300 0.025 0.000 0.984 149 D CA 1.584 55.605 54.000 0.035 0.000 0.826 149 D CB 0.068 40.892 40.800 0.040 0.000 0.973 149 D HN 0.138 nan 8.370 nan 0.000 0.460 150 T N 0.678 115.246 114.554 0.023 0.000 2.674 150 T HA -0.153 4.197 4.350 0.000 0.000 0.265 150 T C 1.798 176.508 174.700 0.015 0.000 1.039 150 T CA 0.542 62.653 62.100 0.018 0.000 1.150 150 T CB -0.407 68.472 68.868 0.017 0.000 0.864 150 T HN 0.006 nan 8.240 nan 0.000 0.427 151 L N 1.396 122.628 121.223 0.015 0.000 2.021 151 L HA -0.142 4.198 4.340 0.000 0.000 0.215 151 L C 2.606 179.484 176.870 0.013 0.000 1.074 151 L CA 2.177 57.023 54.840 0.011 0.000 0.760 151 L CB -1.078 40.985 42.059 0.006 0.000 0.889 151 L HN 0.273 nan 8.230 nan 0.000 0.433 152 A N -1.015 121.815 122.820 0.016 0.000 1.930 152 A HA -0.242 4.078 4.320 0.000 0.000 0.217 152 A C 2.418 180.012 177.584 0.016 0.000 1.175 152 A CA 1.747 53.795 52.037 0.018 0.000 0.627 152 A CB -0.602 18.412 19.000 0.024 0.000 0.815 152 A HN 0.531 nan 8.150 nan 0.000 0.443 153 K N -0.467 119.942 120.400 0.014 0.000 2.057 153 K HA -0.186 4.134 4.320 0.000 0.000 0.207 153 K C 1.532 178.138 176.600 0.010 0.000 1.049 153 K CA 1.696 57.990 56.287 0.011 0.000 0.931 153 K CB -0.089 32.418 32.500 0.011 0.000 0.714 153 K HN 0.398 nan 8.250 nan 0.000 0.440 154 E N 0.342 120.548 120.200 0.011 0.000 2.140 154 E HA 0.069 4.419 4.350 0.000 0.000 0.191 154 E C 0.555 177.162 176.600 0.011 0.000 0.973 154 E CA 0.479 56.886 56.400 0.010 0.000 0.829 154 E CB -0.017 29.689 29.700 0.010 0.000 0.781 154 E HN 0.370 nan 8.360 nan 0.000 0.466 155 A N 1.558 124.385 122.820 0.012 0.000 2.386 155 A HA 0.212 4.532 4.320 0.000 0.000 0.248 155 A C 0.995 178.589 177.584 0.015 0.000 1.082 155 A CA 0.346 52.391 52.037 0.014 0.000 0.789 155 A CB 0.333 19.341 19.000 0.013 0.000 1.025 155 A HN 0.137 nan 8.150 nan 0.000 0.490 156 S N 0.261 115.971 115.700 0.017 0.000 2.602 156 S HA 0.407 4.877 4.470 0.000 0.000 0.240 156 S C 0.133 174.747 174.600 0.024 0.000 0.992 156 S CA 0.051 58.262 58.200 0.019 0.000 0.971 156 S CB -1.070 62.140 63.200 0.017 0.000 0.855 156 S HN 0.872 nan 8.310 nan 0.000 0.481 157 I N -2.431 118.155 120.570 0.026 0.000 2.785 157 I HA 0.707 4.877 4.170 0.000 0.000 0.302 157 I C -3.224 172.914 176.117 0.035 0.000 1.069 157 I CA -3.211 58.109 61.300 0.033 0.000 1.045 157 I CB 1.259 39.280 38.000 0.034 0.000 1.236 157 I HN -0.267 nan 8.210 nan 0.000 0.429 158 P HA 0.159 nan 4.420 nan 0.000 0.266 158 P C -0.960 176.363 177.300 0.038 0.000 1.195 158 P CA 0.133 63.264 63.100 0.051 0.000 0.768 158 P CB 0.317 32.059 31.700 0.069 0.000 0.838 159 I N 4.365 124.957 120.570 0.037 0.000 2.406 159 I HA 0.329 4.500 4.170 0.000 0.000 0.290 159 I C 0.071 176.203 176.117 0.024 0.000 0.999 159 I CA -0.784 60.528 61.300 0.019 0.000 1.124 159 I CB 1.126 39.135 38.000 0.016 0.000 1.289 159 I HN 0.193 nan 8.210 nan 0.000 0.441 160 I N 5.821 126.391 120.570 0.002 0.000 2.404 160 I HA 0.298 4.468 4.170 0.000 0.000 0.293 160 I C 0.470 176.573 176.117 -0.023 0.000 0.992 160 I CA -0.498 60.800 61.300 -0.002 0.000 1.149 160 I CB 1.036 39.032 38.000 -0.006 0.000 1.315 160 I HN 0.383 nan 8.210 nan 0.000 0.446 161 N N 4.080 122.776 118.700 -0.007 0.000 2.405 161 N HA 0.160 4.901 4.740 0.000 0.000 0.260 161 N C 0.911 176.422 175.510 0.000 0.000 1.152 161 N CA 0.142 53.193 53.050 0.001 0.000 0.948 161 N CB 1.355 39.869 38.487 0.045 0.000 1.111 161 N HN 0.827 nan 8.380 nan 0.000 0.485 162 G N 2.782 111.543 108.800 -0.066 0.000 3.141 162 G HA2 0.280 4.240 3.960 0.000 0.000 0.218 162 G HA3 0.280 4.240 3.960 0.000 0.000 0.218 162 G C 0.265 175.146 174.900 -0.031 0.000 1.170 162 G CA -0.034 45.022 45.100 -0.073 0.000 0.769 162 G HN 0.651 nan 8.290 nan 0.000 0.546 163 L N -0.149 121.056 121.223 -0.029 0.000 5.696 163 L HA 0.155 4.495 4.340 0.000 0.000 0.233 163 L C -0.770 176.026 176.870 -0.123 0.000 1.141 163 L CA 0.062 54.808 54.840 -0.157 0.000 0.661 163 L CB -0.430 41.326 42.059 -0.504 0.000 1.380 163 L HN 0.346 nan 8.230 nan 0.000 0.120 164 S N 1.408 117.075 115.700 -0.056 0.000 2.794 164 S HA 0.588 5.058 4.470 0.000 0.000 0.299 164 S C 0.343 174.931 174.600 -0.021 0.000 1.179 164 S CA -0.105 58.077 58.200 -0.029 0.000 0.838 164 S CB 1.501 64.725 63.200 0.040 0.000 1.206 164 S HN 0.840 nan 8.310 nan 0.000 0.523 165 D N 0.429 120.830 120.400 0.002 0.000 2.117 165 D HA -0.123 4.517 4.640 0.000 0.000 0.197 165 D C 1.739 178.021 176.300 -0.031 0.000 0.987 165 D CA 0.888 54.892 54.000 0.006 0.000 0.829 165 D CB -0.319 40.501 40.800 0.034 0.000 0.961 165 D HN 0.292 nan 8.370 nan 0.000 0.460 166 L N -1.023 120.139 121.223 -0.102 0.000 2.127 166 L HA 0.105 4.445 4.340 0.000 0.000 0.203 166 L C 0.446 177.029 176.870 -0.479 0.000 1.080 166 L CA 1.143 55.764 54.840 -0.365 0.000 0.768 166 L CB -0.504 41.143 42.059 -0.687 0.000 0.924 166 L HN 0.052 nan 8.230 nan 0.000 0.444 167 Y N -2.736 117.634 120.300 0.116 0.000 2.669 167 Y HA 0.430 4.980 4.550 0.000 0.000 0.335 167 Y C -0.079 175.897 175.900 0.126 0.000 1.116 167 Y CA -1.034 57.134 58.100 0.114 0.000 1.081 167 Y CB 1.006 39.522 38.460 0.092 0.000 1.297 167 Y HN -0.080 nan 8.280 nan 0.000 0.484 168 H N 1.886 121.059 119.070 0.171 0.000 2.946 168 H HA 0.266 4.822 4.556 0.000 0.000 0.217 168 H C -2.470 172.862 175.328 0.006 0.000 1.393 168 H CA -2.996 53.087 56.048 0.057 0.000 1.306 168 H CB 0.788 30.565 29.762 0.025 0.000 2.062 168 H HN 0.288 nan 8.280 nan 0.000 0.520 169 P HA -0.180 nan 4.420 nan 0.000 0.216 169 P C 1.657 178.822 177.300 -0.225 0.000 1.150 169 P CA 1.479 64.507 63.100 -0.121 0.000 0.843 169 P CB 0.313 31.940 31.700 -0.122 0.000 0.787 170 I N -2.436 118.008 120.570 -0.210 0.000 2.614 170 I HA -0.192 3.978 4.170 0.000 0.000 0.258 170 I C 2.530 178.450 176.117 -0.328 0.000 1.189 170 I CA 1.471 62.639 61.300 -0.221 0.000 1.462 170 I CB -1.000 36.931 38.000 -0.115 0.000 1.092 170 I HN -0.096 nan 8.210 nan 0.000 0.442 171 Q N 1.900 121.347 119.800 -0.590 0.000 2.079 171 Q HA -0.137 4.203 4.340 0.000 0.000 0.200 171 Q C 1.949 177.744 176.000 -0.342 0.000 0.974 171 Q CA 1.994 57.483 55.803 -0.523 0.000 0.840 171 Q CB -0.321 27.981 28.738 -0.727 0.000 0.898 171 Q HN 0.557 nan 8.270 nan 0.000 0.430 172 I N 0.147 120.486 120.570 -0.386 0.000 2.286 172 I HA -0.227 3.943 4.170 0.000 0.000 0.248 172 I C 1.990 177.728 176.117 -0.630 0.000 1.115 172 I CA 0.981 61.952 61.300 -0.547 0.000 1.392 172 I CB -0.522 37.110 38.000 -0.613 0.000 1.065 172 I HN 0.242 nan 8.210 nan 0.000 0.418 173 L N -0.167 120.813 121.223 -0.404 0.000 2.042 173 L HA -0.248 4.092 4.340 0.000 0.000 0.210 173 L C 2.655 179.441 176.870 -0.140 0.000 1.076 173 L CA 1.538 56.224 54.840 -0.256 0.000 0.749 173 L CB -0.925 41.044 42.059 -0.151 0.000 0.893 173 L HN 0.251 nan 8.230 nan 0.000 0.432 174 A N -0.210 122.537 122.820 -0.122 0.000 1.930 174 A HA -0.210 4.110 4.320 0.000 0.000 0.217 174 A C 1.893 179.470 177.584 -0.011 0.000 1.175 174 A CA 1.896 53.916 52.037 -0.029 0.000 0.627 174 A CB -0.465 18.515 19.000 -0.033 0.000 0.815 174 A HN 0.354 nan 8.150 nan 0.000 0.443 175 D N -0.978 119.374 120.400 -0.080 0.000 2.084 175 D HA -0.144 4.496 4.640 0.000 0.000 0.194 175 D C 1.805 178.197 176.300 0.154 0.000 0.990 175 D CA 1.408 55.410 54.000 0.004 0.000 0.826 175 D CB -0.563 40.213 40.800 -0.040 0.000 0.971 175 D HN 0.720 nan 8.370 nan 0.000 0.453 176 Y N 0.115 120.358 120.300 -0.095 0.000 2.181 176 Y HA -0.172 4.379 4.550 0.000 0.000 0.288 176 Y C 2.421 178.315 175.900 -0.009 0.000 1.146 176 Y CA -0.151 57.866 58.100 -0.139 0.000 1.164 176 Y CB -0.138 38.096 38.460 -0.378 0.000 0.982 176 Y HN -0.020 nan 8.280 nan 0.000 0.515 177 L N 0.248 121.590 121.223 0.197 0.000 2.046 177 L HA -0.190 4.150 4.340 0.000 0.000 0.208 177 L C 2.179 179.156 176.870 0.179 0.000 1.077 177 L CA 2.064 57.026 54.840 0.204 0.000 0.747 177 L CB -1.018 41.148 42.059 0.178 0.000 0.896 177 L HN 0.047 nan 8.230 nan 0.000 0.432 178 T N -0.073 114.572 114.554 0.152 0.000 2.746 178 T HA -0.161 4.189 4.350 0.000 0.000 0.267 178 T C 1.969 176.769 174.700 0.167 0.000 1.039 178 T CA 1.831 64.012 62.100 0.135 0.000 1.142 178 T CB -0.344 68.581 68.868 0.094 0.000 0.866 178 T HN 0.308 nan 8.240 nan 0.000 0.444 179 L N 0.864 122.206 121.223 0.199 0.000 2.056 179 L HA -0.105 4.235 4.340 0.000 0.000 0.207 179 L C 3.047 180.109 176.870 0.320 0.000 1.078 179 L CA 1.100 56.116 54.840 0.293 0.000 0.749 179 L CB -0.582 41.611 42.059 0.224 0.000 0.901 179 L HN 0.216 nan 8.230 nan 0.000 0.433 180 Q N 0.932 120.873 119.800 0.235 0.000 2.061 180 Q HA -0.248 4.092 4.340 0.000 0.000 0.204 180 Q C 1.877 177.967 176.000 0.150 0.000 0.984 180 Q CA 1.832 57.763 55.803 0.214 0.000 0.846 180 Q CB -0.072 28.827 28.738 0.268 0.000 0.902 180 Q HN 0.565 nan 8.270 nan 0.000 0.421 181 E N -1.280 119.002 120.200 0.137 0.000 2.338 181 E HA -0.187 4.163 4.350 0.000 0.000 0.197 181 E C 1.704 178.344 176.600 0.066 0.000 1.007 181 E CA 0.856 57.304 56.400 0.080 0.000 0.849 181 E CB -0.069 29.679 29.700 0.080 0.000 0.774 181 E HN 0.458 nan 8.360 nan 0.000 0.506 182 H N -1.034 118.030 119.070 -0.010 0.000 2.361 182 H HA 0.013 4.569 4.556 0.000 0.000 0.308 182 H C 0.971 176.159 175.328 -0.234 0.000 1.053 182 H CA 1.094 57.044 56.048 -0.163 0.000 1.377 182 H CB 0.166 29.762 29.762 -0.276 0.000 1.434 182 H HN 0.074 nan 8.280 nan 0.000 0.548 183 Y N -0.107 120.229 120.300 0.059 0.000 2.482 183 Y HA 0.182 4.732 4.550 0.000 0.000 0.270 183 Y C 1.197 177.078 175.900 -0.032 0.000 1.152 183 Y CA 0.528 58.626 58.100 -0.003 0.000 1.292 183 Y CB 0.554 39.060 38.460 0.077 0.000 1.070 183 Y HN 0.167 nan 8.280 nan 0.000 0.528 184 S N -0.711 115.039 115.700 0.083 0.000 2.691 184 S HA -0.215 4.255 4.470 0.000 0.000 0.262 184 S C 0.357 174.965 174.600 0.014 0.000 1.284 184 S CA 0.904 59.110 58.200 0.010 0.000 1.372 184 S CB -1.714 61.472 63.200 -0.023 0.000 1.693 184 S HN 0.567 nan 8.310 nan 0.000 0.647 185 S N -1.136 114.619 115.700 0.091 0.000 2.636 185 S HA 0.788 5.258 4.470 0.000 0.000 0.266 185 S C 0.054 174.726 174.600 0.121 0.000 1.147 185 S CA -0.709 57.544 58.200 0.087 0.000 0.815 185 S CB 1.018 64.246 63.200 0.047 0.000 1.119 185 S HN 0.117 nan 8.310 nan 0.000 0.470 186 L N 0.038 121.336 121.223 0.125 0.000 2.600 186 L HA 0.457 4.797 4.340 0.000 0.000 0.213 186 L C 1.040 177.891 176.870 -0.033 0.000 1.045 186 L CA -0.191 54.666 54.840 0.029 0.000 0.863 186 L CB -0.182 41.900 42.059 0.038 0.000 1.189 186 L HN 0.763 nan 8.230 nan 0.000 0.484 187 K N 1.111 121.526 120.400 0.024 0.000 2.504 187 K HA 0.067 4.387 4.320 0.000 0.000 0.278 187 K C 0.984 177.546 176.600 -0.063 0.000 1.025 187 K CA 1.199 57.471 56.287 -0.026 0.000 1.093 187 K CB 0.164 32.668 32.500 0.006 0.000 0.873 187 K HN 0.356 nan 8.250 nan 0.000 0.483 188 G N 3.315 112.035 108.800 -0.133 0.000 2.279 188 G HA2 -0.258 3.702 3.960 0.000 0.000 0.223 188 G HA3 -0.258 3.702 3.960 0.000 0.000 0.223 188 G C 0.154 175.014 174.900 -0.067 0.000 1.015 188 G CA -0.040 45.015 45.100 -0.075 0.000 0.621 188 G HN 0.541 nan 8.290 nan 0.000 0.506 189 L N 1.774 122.914 121.223 -0.138 0.000 2.506 189 L HA 0.408 4.748 4.340 0.000 0.000 0.281 189 L C 0.525 177.359 176.870 -0.061 0.000 1.228 189 L CA 0.617 55.365 54.840 -0.154 0.000 0.850 189 L CB 0.601 42.491 42.059 -0.281 0.000 1.110 189 L HN 0.170 nan 8.230 nan 0.000 0.496 190 T N 4.107 118.670 114.554 0.015 0.000 2.770 190 T HA 0.500 4.850 4.350 0.000 0.000 0.283 190 T C -0.166 174.573 174.700 0.064 0.000 0.988 190 T CA -0.495 61.665 62.100 0.100 0.000 0.957 190 T CB 0.697 69.640 68.868 0.125 0.000 0.930 190 T HN 0.255 nan 8.240 nan 0.000 0.443 191 L N 2.784 124.054 121.223 0.079 0.000 2.289 191 L HA 0.506 4.846 4.340 0.000 0.000 0.285 191 L C 0.345 177.306 176.870 0.152 0.000 1.049 191 L CA -0.616 54.289 54.840 0.108 0.000 0.804 191 L CB 1.248 43.376 42.059 0.115 0.000 1.195 191 L HN 0.536 nan 8.230 nan 0.000 0.428 192 S N 3.034 118.830 115.700 0.160 0.000 2.498 192 S HA 0.277 4.747 4.470 0.000 0.000 0.324 192 S C -0.904 173.822 174.600 0.210 0.000 1.071 192 S CA -0.609 57.689 58.200 0.163 0.000 1.113 192 S CB 0.736 63.999 63.200 0.104 0.000 0.976 192 S HN 0.529 nan 8.310 nan 0.000 0.462 193 W N 6.061 127.406 121.300 0.075 0.000 2.351 193 W HA 0.573 5.234 4.660 0.000 0.000 0.311 193 W C -1.799 174.783 176.519 0.105 0.000 1.168 193 W CA -0.802 56.594 57.345 0.086 0.000 1.200 193 W CB 0.406 29.918 29.460 0.087 0.000 1.221 193 W HN 0.471 nan 8.180 nan 0.000 0.519 194 I N 7.389 127.609 120.570 -0.583 0.000 2.493 194 I HA 0.519 4.689 4.170 0.000 0.000 0.279 194 I C 0.373 176.235 176.117 -0.425 0.000 1.045 194 I CA -0.234 60.877 61.300 -0.315 0.000 1.106 194 I CB 1.124 39.033 38.000 -0.152 0.000 1.216 194 I HN 0.598 nan 8.210 nan 0.000 0.459 195 G N 4.165 112.875 108.800 -0.150 0.000 2.399 195 G HA2 0.059 4.019 3.960 0.000 0.000 0.256 195 G HA3 0.059 4.019 3.960 0.000 0.000 0.256 195 G C -1.908 173.267 174.900 0.459 0.000 1.236 195 G CA -0.629 44.529 45.100 0.097 0.000 0.914 195 G HN 0.409 nan 8.290 nan 0.000 0.482 196 D N -0.370 120.405 120.400 0.626 0.000 2.358 196 D HA 0.490 5.130 4.640 0.000 0.000 0.244 196 D C 1.123 177.756 176.300 0.555 0.000 1.163 196 D CA 0.706 55.083 54.000 0.629 0.000 0.945 196 D CB 1.133 42.251 40.800 0.530 0.000 1.152 196 D HN 0.768 nan 8.370 nan 0.000 0.451 197 G N 1.689 110.697 108.800 0.347 0.000 3.636 197 G HA2 0.178 4.138 3.960 0.000 0.000 0.260 197 G HA3 0.178 4.138 3.960 0.000 0.000 0.260 197 G C 0.083 174.915 174.900 -0.113 0.000 1.014 197 G CA -0.553 44.616 45.100 0.115 0.000 1.797 197 G HN 0.568 nan 8.290 nan 0.000 0.637 198 N N -0.262 118.341 118.700 -0.162 0.000 2.620 198 N HA 0.126 4.866 4.740 0.000 0.000 0.307 198 N C 1.433 176.574 175.510 -0.615 0.000 1.316 198 N CA -0.350 52.540 53.050 -0.268 0.000 0.931 198 N CB 0.125 38.611 38.487 -0.003 0.000 1.116 198 N HN 0.098 nan 8.380 nan 0.000 0.573 199 N N -0.217 118.318 118.700 -0.274 0.000 2.188 199 N HA -0.113 4.627 4.740 0.000 0.000 0.184 199 N C 1.402 176.858 175.510 -0.089 0.000 1.018 199 N CA 1.211 54.178 53.050 -0.138 0.000 0.858 199 N CB -0.490 37.996 38.487 -0.001 0.000 0.989 199 N HN 0.465 nan 8.380 nan 0.000 0.426 200 I N 0.302 120.808 120.570 -0.108 0.000 2.127 200 I HA -0.165 4.005 4.170 0.000 0.000 0.241 200 I C 2.224 178.106 176.117 -0.392 0.000 1.075 200 I CA 0.887 62.107 61.300 -0.134 0.000 1.334 200 I CB -1.073 36.918 38.000 -0.015 0.000 1.040 200 I HN 0.194 nan 8.210 nan 0.000 0.405 201 L N 0.859 121.600 121.223 -0.802 0.000 2.046 201 L HA -0.218 4.122 4.340 0.000 0.000 0.208 201 L C 2.560 179.253 176.870 -0.295 0.000 1.077 201 L CA 1.939 56.250 54.840 -0.882 0.000 0.747 201 L CB -0.985 40.359 42.059 -1.192 0.000 0.896 201 L HN 0.267 nan 8.230 nan 0.000 0.432 202 H N -1.672 117.288 119.070 -0.183 0.000 2.352 202 H HA -0.125 4.431 4.556 0.000 0.000 0.299 202 H C 2.251 177.656 175.328 0.128 0.000 1.097 202 H CA 1.160 57.200 56.048 -0.013 0.000 1.311 202 H CB 0.020 29.745 29.762 -0.061 0.000 1.377 202 H HN 0.366 nan 8.280 nan 0.000 0.504 203 S N 0.236 116.079 115.700 0.237 0.000 2.383 203 S HA -0.090 4.380 4.470 0.000 0.000 0.227 203 S C 2.170 176.809 174.600 0.066 0.000 1.026 203 S CA 0.721 59.019 58.200 0.163 0.000 0.981 203 S CB -0.038 63.211 63.200 0.082 0.000 0.818 203 S HN 0.284 nan 8.310 nan 0.000 0.472 204 I N 1.293 121.866 120.570 0.006 0.000 2.252 204 I HA -0.209 3.961 4.170 0.000 0.000 0.245 204 I C 2.296 178.490 176.117 0.129 0.000 1.102 204 I CA 1.211 62.544 61.300 0.054 0.000 1.385 204 I CB -0.329 37.670 38.000 -0.002 0.000 1.064 204 I HN 0.315 nan 8.210 nan 0.000 0.414 205 M N -0.477 119.189 119.600 0.111 0.000 2.159 205 M HA -0.201 4.279 4.480 0.000 0.000 0.263 205 M C 2.004 178.459 176.300 0.257 0.000 1.063 205 M CA 1.521 56.918 55.300 0.162 0.000 1.110 205 M CB -0.252 32.430 32.600 0.137 0.000 1.374 205 M HN 0.190 nan 8.290 nan 0.000 0.411 206 M N -0.394 119.362 119.600 0.260 0.000 2.686 206 M HA -0.011 4.469 4.480 0.000 0.000 0.246 206 M C 1.636 178.080 176.300 0.239 0.000 1.096 206 M CA 1.059 56.557 55.300 0.330 0.000 1.076 206 M CB -0.927 31.808 32.600 0.226 0.000 1.504 206 M HN 0.383 nan 8.290 nan 0.000 0.524 207 S N -2.081 113.752 115.700 0.222 0.000 2.692 207 S HA 0.307 4.777 4.470 0.000 0.000 0.269 207 S C 1.862 176.658 174.600 0.326 0.000 1.080 207 S CA 0.266 58.619 58.200 0.255 0.000 1.058 207 S CB -0.195 63.180 63.200 0.293 0.000 0.982 207 S HN 0.242 nan 8.310 nan 0.000 0.534 208 A N 2.710 125.687 122.820 0.262 0.000 1.873 208 A HA 0.191 4.511 4.320 0.000 0.000 0.218 208 A C 2.496 180.138 177.584 0.097 0.000 1.193 208 A CA 2.335 54.447 52.037 0.124 0.000 0.629 208 A CB -1.633 17.426 19.000 0.099 0.000 0.826 208 A HN 1.134 nan 8.150 nan 0.000 0.447 209 A N -0.266 122.616 122.820 0.105 0.000 1.940 209 A HA -0.213 4.107 4.320 0.000 0.000 0.219 209 A C 2.022 179.610 177.584 0.007 0.000 1.176 209 A CA 1.947 54.021 52.037 0.062 0.000 0.631 209 A CB -0.513 18.564 19.000 0.129 0.000 0.814 209 A HN 0.601 nan 8.150 nan 0.000 0.446 210 K N -1.758 118.635 120.400 -0.013 0.000 2.442 210 K HA -0.050 4.270 4.320 0.000 0.000 0.198 210 K C 0.425 176.903 176.600 -0.203 0.000 1.044 210 K CA 0.988 57.198 56.287 -0.129 0.000 0.948 210 K CB -0.182 32.212 32.500 -0.178 0.000 0.762 210 K HN 0.550 nan 8.250 nan 0.000 0.472 211 F N -0.299 119.563 119.950 -0.147 0.000 2.678 211 F HA 0.225 4.753 4.527 0.000 0.000 0.305 211 F C 1.208 176.910 175.800 -0.164 0.000 1.090 211 F CA -0.042 57.853 58.000 -0.175 0.000 1.272 211 F CB 1.007 39.841 39.000 -0.277 0.000 1.060 211 F HN 0.091 nan 8.300 nan 0.000 0.576 212 G N 1.137 109.923 108.800 -0.024 0.000 2.160 212 G HA2 -0.307 3.653 3.960 0.000 0.000 0.244 212 G HA3 -0.307 3.653 3.960 0.000 0.000 0.244 212 G C 0.170 174.931 174.900 -0.231 0.000 1.022 212 G CA -0.062 44.980 45.100 -0.097 0.000 0.741 212 G HN 0.253 nan 8.290 nan 0.000 0.508 213 M N -0.203 119.271 119.600 -0.210 0.000 2.423 213 M HA 0.511 4.991 4.480 0.000 0.000 0.335 213 M C 0.407 176.515 176.300 -0.320 0.000 1.177 213 M CA -0.692 54.416 55.300 -0.320 0.000 1.038 213 M CB 1.098 33.563 32.600 -0.226 0.000 1.641 213 M HN 0.305 nan 8.290 nan 0.000 0.455 214 H N 1.412 120.483 119.070 0.003 0.000 2.481 214 H HA 0.573 5.130 4.556 0.000 0.000 0.339 214 H C -0.995 174.357 175.328 0.039 0.000 1.131 214 H CA -0.658 55.404 56.048 0.023 0.000 1.301 214 H CB 1.405 31.174 29.762 0.012 0.000 1.476 214 H HN 0.439 nan 8.280 nan 0.000 0.529 215 L N 2.549 123.881 121.223 0.181 0.000 2.376 215 L HA 0.339 4.679 4.340 0.000 0.000 0.275 215 L C -1.181 175.774 176.870 0.141 0.000 0.987 215 L CA -0.598 54.331 54.840 0.148 0.000 0.828 215 L CB 1.317 43.455 42.059 0.132 0.000 1.249 215 L HN 0.717 nan 8.230 nan 0.000 0.409 216 Q N 4.211 124.098 119.800 0.145 0.000 2.327 216 Q HA 0.661 5.001 4.340 0.000 0.000 0.270 216 Q C -0.918 175.189 176.000 0.177 0.000 1.022 216 Q CA -0.524 55.356 55.803 0.128 0.000 0.773 216 Q CB 2.615 31.410 28.738 0.095 0.000 1.251 216 Q HN 0.677 nan 8.270 nan 0.000 0.457 217 A N 1.708 124.640 122.820 0.187 0.000 2.355 217 A HA 0.876 5.196 4.320 0.000 0.000 0.317 217 A C -1.094 176.635 177.584 0.241 0.000 1.094 217 A CA -0.574 51.633 52.037 0.283 0.000 0.764 217 A CB 1.456 20.622 19.000 0.278 0.000 1.230 217 A HN 0.696 nan 8.150 nan 0.000 0.448 218 A N 1.795 124.783 122.820 0.280 0.000 2.318 218 A HA 0.868 5.189 4.320 0.000 0.000 0.317 218 A C -0.040 177.760 177.584 0.361 0.000 1.159 218 A CA 0.052 52.219 52.037 0.218 0.000 0.799 218 A CB 0.797 19.828 19.000 0.052 0.000 1.194 218 A HN 1.879 nan 8.150 nan 0.000 0.479 219 T N 0.559 115.272 114.554 0.266 0.000 2.933 219 T HA 0.722 5.072 4.350 0.000 0.000 0.305 219 T C -3.258 171.386 174.700 -0.093 0.000 1.092 219 T CA -1.892 60.277 62.100 0.116 0.000 1.008 219 T CB 1.742 70.718 68.868 0.180 0.000 1.102 219 T HN 0.256 nan 8.240 nan 0.000 0.469 220 P HA 0.247 nan 4.420 nan 0.000 0.269 220 P C -0.469 176.708 177.300 -0.205 0.000 1.217 220 P CA -0.481 62.255 63.100 -0.607 0.000 0.783 220 P CB 0.391 31.256 31.700 -1.392 0.000 0.898 221 K N 1.226 121.558 120.400 -0.114 0.000 2.412 221 K HA 0.333 4.654 4.320 0.000 0.000 0.281 221 K C 1.207 177.874 176.600 0.113 0.000 1.027 221 K CA 1.314 57.605 56.287 0.005 0.000 0.989 221 K CB -0.650 31.848 32.500 -0.004 0.000 0.935 221 K HN 0.710 nan 8.250 nan 0.000 0.475 222 G N 3.127 112.007 108.800 0.133 0.000 2.194 222 G HA2 -0.248 3.712 3.960 0.000 0.000 0.236 222 G HA3 -0.248 3.712 3.960 0.000 0.000 0.236 222 G C -0.173 174.795 174.900 0.113 0.000 0.987 222 G CA 0.052 45.233 45.100 0.135 0.000 0.635 222 G HN 0.582 nan 8.290 nan 0.000 0.520 223 Y N 1.482 121.767 120.300 -0.025 0.000 2.713 223 Y HA 0.535 5.085 4.550 0.000 0.000 0.269 223 Y C 0.677 176.601 175.900 0.041 0.000 1.106 223 Y CA -1.118 56.996 58.100 0.023 0.000 1.174 223 Y CB 0.310 38.782 38.460 0.020 0.000 1.186 223 Y HN 0.198 nan 8.280 nan 0.000 0.555 224 E N 2.277 122.565 120.200 0.146 0.000 2.390 224 E HA 0.145 4.495 4.350 0.000 0.000 0.261 224 E C -2.158 174.519 176.600 0.128 0.000 1.076 224 E CA -1.669 54.803 56.400 0.121 0.000 0.905 224 E CB 0.047 29.796 29.700 0.081 0.000 0.984 224 E HN 0.070 nan 8.360 nan 0.000 0.427 225 P HA -0.007 nan 4.420 nan 0.000 0.272 225 P C -0.484 176.939 177.300 0.205 0.000 1.240 225 P CA -0.304 62.942 63.100 0.244 0.000 0.791 225 P CB 0.494 32.319 31.700 0.208 0.000 0.978 226 D N -0.006 120.537 120.400 0.239 0.000 2.583 226 D HA 0.055 4.695 4.640 0.000 0.000 0.232 226 D C 1.480 177.743 176.300 -0.061 0.000 1.128 226 D CA 0.368 54.337 54.000 -0.051 0.000 0.859 226 D CB 0.476 41.072 40.800 -0.340 0.000 1.169 226 D HN 0.340 nan 8.370 nan 0.000 0.481 227 A N 3.046 125.842 122.820 -0.040 0.000 1.908 227 A HA -0.199 4.121 4.320 0.000 0.000 0.218 227 A C 2.195 179.749 177.584 -0.050 0.000 1.181 227 A CA 2.076 54.095 52.037 -0.031 0.000 0.627 227 A CB -0.834 18.152 19.000 -0.022 0.000 0.818 227 A HN 0.672 nan 8.150 nan 0.000 0.445 228 S N -0.644 115.014 115.700 -0.070 0.000 2.428 228 S HA -0.050 4.420 4.470 0.000 0.000 0.230 228 S C 1.698 176.248 174.600 -0.085 0.000 1.014 228 S CA 1.129 59.288 58.200 -0.069 0.000 0.957 228 S CB -0.678 62.486 63.200 -0.060 0.000 0.784 228 S HN 0.240 nan 8.310 nan 0.000 0.499 229 V N 2.353 122.192 119.914 -0.126 0.000 2.307 229 V HA -0.150 3.970 4.120 0.000 0.000 0.245 229 V C 2.864 178.918 176.094 -0.066 0.000 1.045 229 V CA 2.261 64.489 62.300 -0.120 0.000 1.024 229 V CB -1.590 30.051 31.823 -0.303 0.000 0.651 229 V HN 0.539 nan 8.190 nan 0.000 0.449 230 T N -0.248 114.278 114.554 -0.046 0.000 2.720 230 T HA -0.287 4.063 4.350 0.000 0.000 0.268 230 T C 1.945 176.626 174.700 -0.031 0.000 1.037 230 T CA 2.004 64.099 62.100 -0.009 0.000 1.144 230 T CB -0.270 68.603 68.868 0.010 0.000 0.864 230 T HN 0.463 nan 8.240 nan 0.000 0.444 231 K N 0.276 120.646 120.400 -0.049 0.000 2.147 231 K HA -0.070 4.250 4.320 0.000 0.000 0.205 231 K C 2.117 178.653 176.600 -0.107 0.000 1.049 231 K CA 0.941 57.192 56.287 -0.060 0.000 0.936 231 K CB -0.194 32.274 32.500 -0.055 0.000 0.722 231 K HN 0.187 nan 8.250 nan 0.000 0.446 232 L N 0.352 121.481 121.223 -0.156 0.000 2.209 232 L HA 0.132 4.472 4.340 0.000 0.000 0.207 232 L C 2.057 178.672 176.870 -0.424 0.000 1.094 232 L CA 1.491 56.138 54.840 -0.322 0.000 0.790 232 L CB -0.352 41.510 42.059 -0.328 0.000 0.932 232 L HN 0.167 nan 8.230 nan 0.000 0.447 233 A N -0.760 121.954 122.820 -0.177 0.000 1.930 233 A HA -0.189 4.131 4.320 0.000 0.000 0.217 233 A C 2.130 179.724 177.584 0.018 0.000 1.175 233 A CA 1.635 53.661 52.037 -0.018 0.000 0.627 233 A CB -0.470 18.568 19.000 0.064 0.000 0.815 233 A HN 0.566 nan 8.150 nan 0.000 0.443 234 E N -0.750 119.439 120.200 -0.018 0.000 2.051 234 E HA -0.256 4.094 4.350 0.000 0.000 0.192 234 E C 2.248 178.856 176.600 0.013 0.000 0.991 234 E CA 1.331 57.737 56.400 0.011 0.000 0.799 234 E CB -0.191 29.507 29.700 -0.003 0.000 0.748 234 E HN 0.809 nan 8.360 nan 0.000 0.449 235 Q N 0.149 119.919 119.800 -0.049 0.000 2.124 235 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 235 Q C 1.799 177.853 176.000 0.090 0.000 0.977 235 Q CA 1.327 57.114 55.803 -0.027 0.000 0.850 235 Q CB -0.064 28.607 28.738 -0.112 0.000 0.901 235 Q HN 0.475 nan 8.270 nan 0.000 0.429 236 Y N -0.538 119.783 120.300 0.034 0.000 2.200 236 Y HA -0.179 4.371 4.550 0.000 0.000 0.290 236 Y C 2.490 178.413 175.900 0.039 0.000 1.137 236 Y CA 0.161 58.283 58.100 0.037 0.000 1.163 236 Y CB -0.042 38.447 38.460 0.049 0.000 0.988 236 Y HN 0.314 nan 8.280 nan 0.000 0.518 237 A N 0.421 123.368 122.820 0.212 0.000 1.933 237 A HA -0.249 4.071 4.320 0.000 0.000 0.218 237 A C 2.120 179.771 177.584 0.112 0.000 1.175 237 A CA 1.955 54.080 52.037 0.145 0.000 0.628 237 A CB -0.571 18.502 19.000 0.121 0.000 0.814 237 A HN 0.400 nan 8.150 nan 0.000 0.444 238 K N -0.206 120.252 120.400 0.097 0.000 2.057 238 K HA -0.137 4.183 4.320 0.000 0.000 0.206 238 K C 1.791 178.434 176.600 0.071 0.000 1.050 238 K CA 1.529 57.859 56.287 0.071 0.000 0.935 238 K CB -0.162 32.370 32.500 0.053 0.000 0.715 238 K HN 0.598 nan 8.250 nan 0.000 0.439 239 E N -0.092 120.163 120.200 0.092 0.000 2.268 239 E HA -0.120 4.230 4.350 0.000 0.000 0.195 239 E C 0.708 177.340 176.600 0.053 0.000 0.995 239 E CA 0.974 57.419 56.400 0.076 0.000 0.836 239 E CB 0.061 29.823 29.700 0.103 0.000 0.763 239 E HN 0.392 nan 8.360 nan 0.000 0.491 240 N N -0.777 117.959 118.700 0.059 0.000 2.187 240 N HA 0.127 4.868 4.740 0.000 0.000 0.212 240 N C -0.004 175.532 175.510 0.042 0.000 1.152 240 N CA 0.407 53.476 53.050 0.032 0.000 0.872 240 N CB 1.706 40.201 38.487 0.012 0.000 1.025 240 N HN 0.105 nan 8.380 nan 0.000 0.514 241 G N 1.474 110.310 108.800 0.060 0.000 2.359 241 G HA2 -0.269 3.691 3.960 0.000 0.000 0.298 241 G HA3 -0.269 3.691 3.960 0.000 0.000 0.298 241 G C 0.035 175.004 174.900 0.116 0.000 1.030 241 G CA 0.876 46.019 45.100 0.072 0.000 1.149 241 G HN 0.425 nan 8.290 nan 0.000 0.512 242 T N -3.102 111.536 114.554 0.141 0.000 2.916 242 T HA 0.735 5.085 4.350 0.000 0.000 0.292 242 T C -0.133 174.723 174.700 0.259 0.000 1.064 242 T CA -0.579 61.678 62.100 0.262 0.000 1.011 242 T CB 2.570 71.516 68.868 0.130 0.000 1.152 242 T HN 0.601 nan 8.240 nan 0.000 0.510 243 K N 1.231 121.866 120.400 0.393 0.000 2.174 243 K HA 0.567 4.887 4.320 0.000 0.000 0.275 243 K C -1.236 175.454 176.600 0.149 0.000 1.015 243 K CA -0.967 55.406 56.287 0.143 0.000 0.933 243 K CB 0.830 33.301 32.500 -0.049 0.000 1.025 243 K HN 0.675 nan 8.250 nan 0.000 0.463 244 L N 6.377 127.658 121.223 0.096 0.000 2.457 244 L HA 0.359 4.699 4.340 0.000 0.000 0.266 244 L C -1.910 175.003 176.870 0.071 0.000 0.979 244 L CA -0.968 53.928 54.840 0.094 0.000 0.857 244 L CB 1.350 43.462 42.059 0.089 0.000 1.213 244 L HN 0.689 nan 8.230 nan 0.000 0.418 245 L N 5.603 126.871 121.223 0.075 0.000 2.305 245 L HA 0.582 4.922 4.340 0.000 0.000 0.284 245 L C -1.359 175.557 176.870 0.077 0.000 1.013 245 L CA -0.106 54.772 54.840 0.063 0.000 0.819 245 L CB 1.632 43.721 42.059 0.052 0.000 1.227 245 L HN 0.514 nan 8.230 nan 0.000 0.417 246 L N 4.963 126.226 121.223 0.068 0.000 2.313 246 L HA 0.713 5.053 4.340 0.000 0.000 0.283 246 L C -0.080 176.829 176.870 0.065 0.000 1.013 246 L CA -0.271 54.615 54.840 0.078 0.000 0.816 246 L CB 1.887 43.988 42.059 0.070 0.000 1.236 246 L HN 0.698 nan 8.230 nan 0.000 0.419 247 T N 0.285 114.884 114.554 0.074 0.000 2.816 247 T HA 0.337 4.687 4.350 0.000 0.000 0.299 247 T C -0.140 174.598 174.700 0.064 0.000 1.230 247 T CA -0.606 61.526 62.100 0.053 0.000 1.007 247 T CB 1.605 70.495 68.868 0.036 0.000 1.289 247 T HN 0.559 nan 8.240 nan 0.000 0.508 248 N N 1.509 120.233 118.700 0.042 0.000 2.203 248 N HA 0.128 4.868 4.740 0.000 0.000 0.207 248 N C -0.846 174.679 175.510 0.026 0.000 1.130 248 N CA -0.071 53.014 53.050 0.058 0.000 0.861 248 N CB 0.500 39.002 38.487 0.026 0.000 1.005 248 N HN 0.556 nan 8.380 nan 0.000 0.507 249 D N 1.086 121.465 120.400 -0.034 0.000 2.373 249 D HA 0.226 4.866 4.640 0.000 0.000 0.227 249 D C -1.688 174.485 176.300 -0.212 0.000 1.091 249 D CA -2.043 51.884 54.000 -0.121 0.000 0.840 249 D CB 2.372 43.127 40.800 -0.075 0.000 1.060 249 D HN -0.088 nan 8.370 nan 0.000 0.502 250 P HA -0.117 nan 4.420 nan 0.000 0.215 250 P C 1.702 178.852 177.300 -0.250 0.000 1.157 250 P CA 0.936 63.739 63.100 -0.495 0.000 0.874 250 P CB 0.413 31.667 31.700 -0.744 0.000 0.790 251 L N -0.832 120.266 121.223 -0.208 0.000 2.109 251 L HA -0.137 4.203 4.340 0.000 0.000 0.207 251 L C 2.566 179.393 176.870 -0.072 0.000 1.086 251 L CA 1.309 56.065 54.840 -0.140 0.000 0.760 251 L CB -0.755 41.215 42.059 -0.148 0.000 0.910 251 L HN 0.043 nan 8.230 nan 0.000 0.437 252 E N 0.459 120.624 120.200 -0.058 0.000 2.150 252 E HA -0.221 4.129 4.350 0.000 0.000 0.193 252 E C 2.152 178.783 176.600 0.052 0.000 0.985 252 E CA 1.100 57.509 56.400 0.015 0.000 0.814 252 E CB 0.100 29.803 29.700 0.005 0.000 0.752 252 E HN 0.462 nan 8.360 nan 0.000 0.466 253 A N 0.914 123.742 122.820 0.012 0.000 1.930 253 A HA 0.078 4.398 4.320 0.000 0.000 0.215 253 A C 2.329 179.940 177.584 0.044 0.000 1.176 253 A CA 1.275 53.335 52.037 0.038 0.000 0.632 253 A CB -0.488 18.533 19.000 0.035 0.000 0.819 253 A HN 0.374 nan 8.150 nan 0.000 0.445 254 A N -1.082 121.744 122.820 0.010 0.000 2.014 254 A HA -0.073 4.247 4.320 0.000 0.000 0.218 254 A C 1.244 178.864 177.584 0.060 0.000 1.163 254 A CA 0.572 52.612 52.037 0.004 0.000 0.652 254 A CB -0.855 18.104 19.000 -0.068 0.000 0.808 254 A HN 0.707 nan 8.150 nan 0.000 0.449 255 H N -0.285 118.758 119.070 -0.045 0.000 3.248 255 H HA 0.212 4.768 4.556 0.000 0.000 0.258 255 H C 1.471 176.795 175.328 -0.007 0.000 0.923 255 H CA 0.417 56.446 56.048 -0.032 0.000 1.416 255 H CB -0.148 29.595 29.762 -0.032 0.000 1.523 255 H HN 0.559 nan 8.280 nan 0.000 0.528 256 G N 3.314 112.124 108.800 0.018 0.000 2.179 256 G HA2 -0.255 3.705 3.960 0.000 0.000 0.260 256 G HA3 -0.255 3.705 3.960 0.000 0.000 0.260 256 G C 0.603 175.509 174.900 0.010 0.000 0.977 256 G CA 0.109 45.167 45.100 -0.071 0.000 0.641 256 G HN 0.958 nan 8.290 nan 0.000 0.533 257 G N -0.578 108.251 108.800 0.049 0.000 2.503 257 G HA2 0.470 4.430 3.960 0.000 0.000 0.257 257 G HA3 0.470 4.430 3.960 0.000 0.000 0.257 257 G C 0.748 175.731 174.900 0.137 0.000 1.214 257 G CA 0.253 45.402 45.100 0.082 0.000 0.839 257 G HN 0.183 nan 8.290 nan 0.000 0.559 258 N N -0.566 118.208 118.700 0.124 0.000 2.402 258 N HA -0.024 4.716 4.740 0.000 0.000 0.174 258 N C 0.209 175.873 175.510 0.256 0.000 1.027 258 N CA 0.618 53.765 53.050 0.162 0.000 0.891 258 N CB 0.691 39.152 38.487 -0.043 0.000 1.016 258 N HN 0.229 nan 8.380 nan 0.000 0.439 259 V N 2.491 122.517 119.914 0.186 0.000 2.483 259 V HA 0.379 4.499 4.120 0.000 0.000 0.297 259 V C -0.198 176.020 176.094 0.206 0.000 1.027 259 V CA -0.652 61.783 62.300 0.225 0.000 0.855 259 V CB 2.376 34.288 31.823 0.147 0.000 0.995 259 V HN 0.018 nan 8.190 nan 0.000 0.424 260 L N 6.134 127.522 121.223 0.276 0.000 2.276 260 L HA 0.605 4.945 4.340 0.000 0.000 0.286 260 L C -0.627 176.292 176.870 0.083 0.000 1.061 260 L CA -0.163 54.814 54.840 0.228 0.000 0.807 260 L CB 1.118 43.383 42.059 0.342 0.000 1.177 260 L HN 0.513 nan 8.230 nan 0.000 0.429 261 I N 2.526 123.091 120.570 -0.008 0.000 2.466 261 I HA 0.445 4.615 4.170 0.000 0.000 0.289 261 I C -0.027 175.846 176.117 -0.406 0.000 1.026 261 I CA -0.151 61.037 61.300 -0.187 0.000 1.078 261 I CB 2.271 40.326 38.000 0.091 0.000 1.249 261 I HN 0.507 nan 8.210 nan 0.000 0.429 262 T N 2.960 117.224 114.554 -0.484 0.000 2.693 262 T HA 0.626 4.976 4.350 0.000 0.000 0.278 262 T C -2.064 172.250 174.700 -0.643 0.000 0.994 262 T CA -0.322 61.440 62.100 -0.563 0.000 1.033 262 T CB 2.044 70.894 68.868 -0.029 0.000 1.342 262 T HN 0.772 nan 8.240 nan 0.000 0.538 263 D N -0.111 120.030 120.400 -0.431 0.000 2.734 263 D HA 0.246 4.886 4.640 0.000 0.000 0.224 263 D C -0.825 175.440 176.300 -0.058 0.000 1.222 263 D CA -0.198 53.579 54.000 -0.370 0.000 0.761 263 D CB 1.127 41.908 40.800 -0.031 0.000 1.569 263 D HN 0.670 nan 8.370 nan 0.000 0.477 264 T N 1.589 116.111 114.554 -0.053 0.000 2.709 264 T HA 0.007 4.357 4.350 0.000 0.000 0.269 264 T C 1.188 175.788 174.700 -0.165 0.000 1.008 264 T CA 0.000 61.987 62.100 -0.189 0.000 1.194 264 T CB 0.051 68.864 68.868 -0.092 0.000 0.986 264 T HN 0.544 nan 8.240 nan 0.000 0.508 265 W N 3.478 124.656 121.300 -0.203 0.000 3.058 265 W HA 0.254 4.914 4.660 0.000 0.000 0.306 265 W C 0.503 176.771 176.519 -0.418 0.000 1.188 265 W CA -0.911 56.184 57.345 -0.417 0.000 1.651 265 W CB -0.626 28.248 29.460 -0.977 0.000 1.051 265 W HN 0.662 nan 8.180 nan 0.000 0.592 266 I N 2.526 122.884 120.570 -0.352 0.000 2.471 266 I HA 0.314 4.484 4.170 0.000 0.000 0.286 266 I C 0.833 176.892 176.117 -0.096 0.000 1.079 266 I CA -0.378 60.803 61.300 -0.198 0.000 1.398 266 I CB 0.804 38.629 38.000 -0.292 0.000 1.403 266 I HN -0.172 nan 8.210 nan 0.000 0.530 267 S N 6.510 122.201 115.700 -0.016 0.000 2.564 267 S HA 0.219 4.689 4.470 0.000 0.000 0.278 267 S C 0.934 175.534 174.600 -0.000 0.000 1.333 267 S CA -0.772 57.436 58.200 0.013 0.000 1.048 267 S CB 1.453 64.683 63.200 0.050 0.000 0.900 267 S HN 0.746 nan 8.310 nan 0.000 0.505 268 M N 2.436 122.041 119.600 0.008 0.000 2.549 268 M HA 0.044 4.524 4.480 0.000 0.000 0.260 268 M C 1.428 177.736 176.300 0.015 0.000 1.076 268 M CA 0.447 55.752 55.300 0.008 0.000 1.090 268 M CB -1.579 31.034 32.600 0.022 0.000 1.418 268 M HN 0.971 nan 8.290 nan 0.000 0.486 269 G N 1.842 110.654 108.800 0.021 0.000 2.687 269 G HA2 0.149 4.109 3.960 0.000 0.000 0.288 269 G HA3 0.149 4.109 3.960 0.000 0.000 0.288 269 G C -0.164 174.745 174.900 0.016 0.000 0.713 269 G CA -0.395 44.716 45.100 0.020 0.000 2.023 269 G HN 0.364 nan 8.290 nan 0.000 0.529 270 R N 1.658 122.165 120.500 0.011 0.000 2.501 270 R HA 0.205 4.545 4.340 0.000 0.000 0.319 270 R C 0.373 176.679 176.300 0.011 0.000 0.913 270 R CA 0.562 56.667 56.100 0.008 0.000 1.104 270 R CB 0.143 30.446 30.300 0.005 0.000 0.901 270 R HN 0.702 nan 8.270 nan 0.000 0.407 271 E N 1.705 121.913 120.200 0.014 0.000 2.748 271 E HA 0.027 4.377 4.350 0.000 0.000 0.320 271 E C -0.844 175.770 176.600 0.023 0.000 0.996 271 E CA -0.340 56.071 56.400 0.018 0.000 0.835 271 E CB 0.753 30.466 29.700 0.022 0.000 1.265 271 E HN 0.464 nan 8.360 nan 0.000 0.420 272 E N 1.889 122.101 120.200 0.021 0.000 2.505 272 E HA -0.038 4.312 4.350 0.000 0.000 0.197 272 E C 0.083 176.701 176.600 0.031 0.000 1.111 272 E CA 0.584 56.999 56.400 0.024 0.000 0.887 272 E CB 0.202 29.913 29.700 0.019 0.000 0.913 272 E HN 0.404 nan 8.360 nan 0.000 0.517 273 E N -0.199 120.022 120.200 0.034 0.000 2.562 273 E HA 0.022 4.372 4.350 0.000 0.000 0.214 273 E C 0.922 177.556 176.600 0.057 0.000 0.979 273 E CA -0.033 56.392 56.400 0.041 0.000 1.002 273 E CB 0.334 30.054 29.700 0.034 0.000 1.048 273 E HN 0.180 nan 8.360 nan 0.000 0.488 274 K N 1.873 122.308 120.400 0.058 0.000 2.417 274 K HA 0.054 4.374 4.320 0.000 0.000 0.196 274 K C 1.516 178.171 176.600 0.093 0.000 1.023 274 K CA 0.130 56.463 56.287 0.077 0.000 1.122 274 K CB -0.036 32.498 32.500 0.057 0.000 0.850 274 K HN -0.032 nan 8.250 nan 0.000 0.521 275 K N 2.293 122.742 120.400 0.081 0.000 2.362 275 K HA -0.164 4.156 4.320 0.000 0.000 0.200 275 K C 1.590 178.257 176.600 0.112 0.000 1.046 275 K CA 1.195 57.535 56.287 0.087 0.000 0.952 275 K CB -0.163 32.377 32.500 0.066 0.000 0.753 275 K HN 0.272 nan 8.250 nan 0.000 0.466 276 K N 1.312 121.785 120.400 0.122 0.000 2.113 276 K HA -0.191 4.129 4.320 0.000 0.000 0.208 276 K C 1.968 178.682 176.600 0.190 0.000 1.047 276 K CA 1.504 57.880 56.287 0.149 0.000 0.928 276 K CB -0.299 32.308 32.500 0.177 0.000 0.716 276 K HN 0.176 nan 8.250 nan 0.000 0.446 277 R N 0.644 121.283 120.500 0.232 0.000 2.153 277 R HA 0.104 4.444 4.340 0.000 0.000 0.218 277 R C 2.315 178.802 176.300 0.312 0.000 1.072 277 R CA 0.802 57.075 56.100 0.288 0.000 0.990 277 R CB -0.219 30.200 30.300 0.198 0.000 0.889 277 R HN 0.226 nan 8.270 nan 0.000 0.452 278 L N -0.184 121.185 121.223 0.243 0.000 2.341 278 L HA -0.033 4.307 4.340 0.000 0.000 0.214 278 L C 2.377 179.346 176.870 0.165 0.000 1.115 278 L CA 0.920 55.917 54.840 0.262 0.000 0.820 278 L CB -0.148 42.017 42.059 0.176 0.000 0.944 278 L HN 0.171 nan 8.230 nan 0.000 0.452 279 Q N -0.180 119.689 119.800 0.114 0.000 2.297 279 Q HA 0.064 4.404 4.340 0.000 0.000 0.203 279 Q C 2.207 178.198 176.000 -0.015 0.000 0.931 279 Q CA 0.840 56.674 55.803 0.053 0.000 0.885 279 Q CB 0.256 29.025 28.738 0.052 0.000 0.991 279 Q HN 0.453 nan 8.270 nan 0.000 0.498 280 A N -0.534 122.257 122.820 -0.049 0.000 2.030 280 A HA 0.039 4.359 4.320 0.000 0.000 0.215 280 A C 0.817 178.058 177.584 -0.572 0.000 1.164 280 A CA 0.371 52.238 52.037 -0.283 0.000 0.697 280 A CB -0.079 18.679 19.000 -0.404 0.000 0.827 280 A HN 0.363 nan 8.150 nan 0.000 0.457 281 F N 1.136 120.755 119.950 -0.552 0.000 2.660 281 F HA 0.220 4.747 4.527 0.000 0.000 0.297 281 F C 0.674 176.206 175.800 -0.447 0.000 1.132 281 F CA -0.239 57.234 58.000 -0.879 0.000 1.372 281 F CB -0.127 37.897 39.000 -1.628 0.000 1.003 281 F HN 0.209 nan 8.300 nan 0.000 0.524 282 Q N 0.187 119.944 119.800 -0.072 0.000 2.297 282 Q HA 0.380 4.720 4.340 0.000 0.000 0.267 282 Q C 1.247 177.286 176.000 0.066 0.000 1.006 282 Q CA 0.751 56.570 55.803 0.027 0.000 0.896 282 Q CB 0.769 29.519 28.738 0.019 0.000 1.186 282 Q HN 0.584 nan 8.270 nan 0.000 0.392 283 G N 1.826 110.664 108.800 0.063 0.000 2.175 283 G HA2 -0.301 3.660 3.960 0.000 0.000 0.244 283 G HA3 -0.301 3.660 3.960 0.000 0.000 0.244 283 G C 0.190 175.049 174.900 -0.070 0.000 0.982 283 G CA -0.161 44.937 45.100 -0.004 0.000 0.641 283 G HN 0.682 nan 8.290 nan 0.000 0.527 284 Y N 0.620 120.833 120.300 -0.144 0.000 2.500 284 Y HA 0.292 4.842 4.550 0.000 0.000 0.270 284 Y C 1.798 177.706 175.900 0.013 0.000 1.134 284 Y CA 0.798 58.805 58.100 -0.155 0.000 1.293 284 Y CB 0.375 38.610 38.460 -0.374 0.000 1.063 284 Y HN 0.479 nan 8.280 nan 0.000 0.534 285 Q N 1.524 121.461 119.800 0.227 0.000 2.255 285 Q HA 0.124 4.464 4.340 0.000 0.000 0.280 285 Q C -0.657 175.403 176.000 0.099 0.000 1.068 285 Q CA -0.155 55.797 55.803 0.250 0.000 0.911 285 Q CB 0.570 29.436 28.738 0.213 0.000 1.157 285 Q HN -0.004 nan 8.270 nan 0.000 0.380 286 V N 5.699 125.670 119.914 0.094 0.000 2.470 286 V HA 0.205 4.325 4.120 0.000 0.000 0.276 286 V C 0.567 176.613 176.094 -0.080 0.000 1.040 286 V CA 0.348 62.639 62.300 -0.015 0.000 1.008 286 V CB 0.480 32.313 31.823 0.018 0.000 0.990 286 V HN 1.020 nan 8.190 nan 0.000 0.477 287 T N 2.342 116.833 114.554 -0.105 0.000 2.716 287 T HA 0.431 4.781 4.350 0.000 0.000 0.286 287 T C 0.818 175.438 174.700 -0.133 0.000 1.052 287 T CA -0.902 61.142 62.100 -0.093 0.000 1.024 287 T CB 1.368 70.207 68.868 -0.048 0.000 1.349 287 T HN 0.175 nan 8.240 nan 0.000 0.525 288 M N 0.482 120.035 119.600 -0.078 0.000 2.358 288 M HA -0.012 4.468 4.480 0.000 0.000 0.264 288 M C 1.819 178.054 176.300 -0.110 0.000 1.064 288 M CA 1.297 56.553 55.300 -0.074 0.000 1.093 288 M CB -1.133 31.474 32.600 0.013 0.000 1.401 288 M HN 0.585 nan 8.290 nan 0.000 0.440 289 K N -0.426 119.918 120.400 -0.094 0.000 2.026 289 K HA -0.052 4.268 4.320 0.000 0.000 0.208 289 K C 1.943 178.459 176.600 -0.141 0.000 1.048 289 K CA 1.583 57.813 56.287 -0.094 0.000 0.929 289 K CB -1.162 31.293 32.500 -0.074 0.000 0.713 289 K HN 0.327 nan 8.250 nan 0.000 0.439 290 T N 1.706 116.158 114.554 -0.170 0.000 2.746 290 T HA -0.113 4.237 4.350 0.000 0.000 0.267 290 T C 2.031 176.554 174.700 -0.296 0.000 1.039 290 T CA 1.517 63.494 62.100 -0.205 0.000 1.142 290 T CB -0.245 68.506 68.868 -0.194 0.000 0.866 290 T HN 0.339 nan 8.240 nan 0.000 0.444 291 A N 1.308 123.864 122.820 -0.441 0.000 2.015 291 A HA -0.004 4.317 4.320 0.000 0.000 0.219 291 A C 2.200 179.528 177.584 -0.426 0.000 1.163 291 A CA 1.441 53.022 52.037 -0.760 0.000 0.646 291 A CB -0.512 17.757 19.000 -1.219 0.000 0.806 291 A HN 0.450 nan 8.150 nan 0.000 0.448 292 K N -0.661 119.606 120.400 -0.221 0.000 2.152 292 K HA -0.094 4.226 4.320 0.000 0.000 0.206 292 K C 1.340 177.895 176.600 -0.075 0.000 1.048 292 K CA 1.496 57.724 56.287 -0.099 0.000 0.933 292 K CB -0.155 32.300 32.500 -0.073 0.000 0.721 292 K HN 0.251 nan 8.250 nan 0.000 0.447 293 V N 0.050 119.902 119.914 -0.103 0.000 3.647 293 V HA 0.246 4.366 4.120 0.000 0.000 0.279 293 V C 0.238 176.364 176.094 0.053 0.000 1.314 293 V CA 0.262 62.538 62.300 -0.040 0.000 1.125 293 V CB 0.232 31.989 31.823 -0.110 0.000 0.907 293 V HN 0.355 nan 8.190 nan 0.000 0.434 294 A N 0.179 122.973 122.820 -0.043 0.000 2.248 294 A HA 0.856 5.176 4.320 0.000 0.000 0.316 294 A C 0.609 178.255 177.584 0.102 0.000 1.101 294 A CA 0.118 52.157 52.037 0.004 0.000 0.875 294 A CB 0.678 19.604 19.000 -0.123 0.000 1.207 294 A HN 0.715 nan 8.150 nan 0.000 0.504 295 A N 0.042 122.957 122.820 0.159 0.000 2.547 295 A HA 0.368 4.688 4.320 0.000 0.000 0.233 295 A C 1.557 179.339 177.584 0.329 0.000 1.067 295 A CA 0.516 52.674 52.037 0.202 0.000 0.763 295 A CB -0.306 18.806 19.000 0.187 0.000 1.007 295 A HN 1.885 nan 8.150 nan 0.000 0.506 296 S N 0.176 116.035 115.700 0.265 0.000 2.423 296 S HA -0.127 4.343 4.470 0.000 0.000 0.231 296 S C 0.783 175.540 174.600 0.262 0.000 1.014 296 S CA 1.146 59.518 58.200 0.287 0.000 0.965 296 S CB -0.301 63.002 63.200 0.173 0.000 0.785 296 S HN 0.843 nan 8.310 nan 0.000 0.495 297 D N 1.596 122.143 120.400 0.245 0.000 2.434 297 D HA 0.014 4.654 4.640 0.000 0.000 0.232 297 D C 0.665 177.120 176.300 0.259 0.000 1.166 297 D CA -0.856 53.264 54.000 0.200 0.000 0.830 297 D CB -1.009 39.949 40.800 0.264 0.000 0.960 297 D HN 0.738 nan 8.370 nan 0.000 0.497 298 W N 2.123 123.542 121.300 0.197 0.000 2.170 298 W HA 0.377 5.037 4.660 0.000 0.000 0.342 298 W C -0.509 176.116 176.519 0.176 0.000 1.294 298 W CA -0.227 57.238 57.345 0.200 0.000 1.246 298 W CB -0.208 29.339 29.460 0.144 0.000 1.156 298 W HN -0.052 nan 8.180 nan 0.000 0.572 299 T N 0.323 115.071 114.554 0.324 0.000 2.888 299 T HA 0.723 5.073 4.350 0.000 0.000 0.288 299 T C -1.506 173.456 174.700 0.437 0.000 1.063 299 T CA -0.767 61.373 62.100 0.068 0.000 1.010 299 T CB 2.614 71.409 68.868 -0.121 0.000 1.214 299 T HN 0.446 nan 8.240 nan 0.000 0.533 300 F N 0.374 120.402 119.950 0.129 0.000 2.551 300 F HA 0.783 5.310 4.527 0.000 0.000 0.316 300 F C -1.837 173.994 175.800 0.052 0.000 1.089 300 F CA -1.522 56.586 58.000 0.180 0.000 0.915 300 F CB 1.423 40.569 39.000 0.244 0.000 1.186 300 F HN 0.597 nan 8.300 nan 0.000 0.456 301 L N 5.617 126.317 121.223 -0.871 0.000 2.381 301 L HA 0.498 4.838 4.340 0.000 0.000 0.268 301 L C -1.463 174.925 176.870 -0.803 0.000 0.997 301 L CA -0.876 53.599 54.840 -0.608 0.000 0.818 301 L CB 2.228 44.138 42.059 -0.247 0.000 1.310 301 L HN 0.606 nan 8.230 nan 0.000 0.416 302 H N 1.368 120.167 119.070 -0.452 0.000 3.083 302 H HA 0.128 4.684 4.556 0.000 0.000 0.339 302 H C 0.281 175.569 175.328 -0.066 0.000 1.020 302 H CA -0.857 55.070 56.048 -0.201 0.000 1.360 302 H CB 2.068 31.854 29.762 0.039 0.000 1.811 302 H HN 0.900 nan 8.280 nan 0.000 0.493 303 C N 3.883 123.274 119.300 0.151 0.000 2.437 303 C HA 0.288 4.748 4.460 0.000 0.000 0.283 303 C C 1.041 176.183 174.990 0.253 0.000 1.424 303 C CA -0.094 59.029 59.018 0.175 0.000 1.782 303 C CB -1.572 26.259 27.740 0.151 0.000 1.833 303 C HN 0.732 nan 8.230 nan 0.000 0.532 304 L N -1.417 120.088 121.223 0.470 0.000 0.584 304 L HA -0.078 4.262 4.340 0.000 0.000 0.356 304 L C -2.178 174.797 176.870 0.175 0.000 0.992 304 L CA 0.013 54.991 54.840 0.230 0.000 1.223 304 L CB -1.233 40.904 42.059 0.130 0.000 0.009 304 L HN 0.149 nan 8.230 nan 0.000 0.091 305 P HA 0.158 nan 4.420 nan 0.000 0.274 305 P C -1.139 176.121 177.300 -0.066 0.000 1.231 305 P CA -0.237 62.878 63.100 0.024 0.000 0.790 305 P CB 1.099 32.805 31.700 0.010 0.000 0.951 306 R N 2.485 122.823 120.500 -0.271 0.000 2.474 306 R HA 0.375 4.715 4.340 0.000 0.000 0.295 306 R C -0.556 175.512 176.300 -0.387 0.000 0.980 306 R CA -0.412 55.363 56.100 -0.541 0.000 0.934 306 R CB 0.978 30.677 30.300 -1.001 0.000 1.101 306 R HN 0.466 nan 8.270 nan 0.000 0.469 307 K N 3.649 123.859 120.400 -0.317 0.000 2.295 307 K HA 0.407 4.727 4.320 0.000 0.000 0.239 307 K C -1.803 174.636 176.600 -0.269 0.000 0.991 307 K CA -1.946 54.181 56.287 -0.267 0.000 0.845 307 K CB 1.981 34.331 32.500 -0.250 0.000 1.197 307 K HN 0.358 nan 8.250 nan 0.000 0.441 308 P HA -0.061 nan 4.420 nan 0.000 0.242 308 P C -0.071 177.165 177.300 -0.107 0.000 1.197 308 P CA 1.009 64.020 63.100 -0.148 0.000 0.765 308 P CB 0.492 32.133 31.700 -0.099 0.000 0.936 309 E N 0.860 120.953 120.200 -0.178 0.000 2.042 309 E HA -0.113 4.237 4.350 0.000 0.000 0.189 309 E C 1.974 178.606 176.600 0.053 0.000 0.974 309 E CA 1.145 57.457 56.400 -0.147 0.000 0.806 309 E CB -0.616 28.753 29.700 -0.551 0.000 0.769 309 E HN 0.236 nan 8.360 nan 0.000 0.451 310 E N -0.187 119.960 120.200 -0.087 0.000 2.085 310 E HA -0.040 4.310 4.350 0.000 0.000 0.194 310 E C 0.244 177.008 176.600 0.274 0.000 0.994 310 E CA 0.890 57.447 56.400 0.262 0.000 0.801 310 E CB 0.245 30.059 29.700 0.189 0.000 0.743 310 E HN 0.053 nan 8.360 nan 0.000 0.453 311 V N 0.793 120.782 119.914 0.125 0.000 3.120 311 V HA 0.227 4.347 4.120 0.000 0.000 0.303 311 V C -1.801 174.274 176.094 -0.031 0.000 1.238 311 V CA -0.924 61.402 62.300 0.044 0.000 1.008 311 V CB 2.200 34.038 31.823 0.025 0.000 1.064 311 V HN 0.200 nan 8.190 nan 0.000 0.434 312 D N 2.541 122.923 120.400 -0.029 0.000 2.423 312 D HA 0.296 4.936 4.640 0.000 0.000 0.255 312 D C 0.411 176.738 176.300 0.045 0.000 1.174 312 D CA -0.281 53.717 54.000 -0.002 0.000 1.008 312 D CB 0.794 41.602 40.800 0.014 0.000 1.101 312 D HN 0.487 nan 8.370 nan 0.000 0.516 313 D N -0.593 119.874 120.400 0.112 0.000 2.264 313 D HA -0.134 4.506 4.640 0.000 0.000 0.208 313 D C 1.415 177.892 176.300 0.295 0.000 0.966 313 D CA 0.736 54.913 54.000 0.296 0.000 0.864 313 D CB 0.053 41.035 40.800 0.304 0.000 0.933 313 D HN 0.662 nan 8.370 nan 0.000 0.499 314 E N 0.382 120.678 120.200 0.159 0.000 2.047 314 E HA -0.119 4.231 4.350 0.000 0.000 0.191 314 E C 2.003 178.679 176.600 0.126 0.000 0.987 314 E CA 0.667 57.148 56.400 0.135 0.000 0.799 314 E CB 0.322 30.075 29.700 0.087 0.000 0.752 314 E HN 0.000 nan 8.360 nan 0.000 0.449 315 V N 0.436 120.385 119.914 0.060 0.000 2.346 315 V HA -0.168 3.952 4.120 0.000 0.000 0.244 315 V C 1.983 178.031 176.094 -0.077 0.000 1.037 315 V CA 1.457 63.754 62.300 -0.006 0.000 1.029 315 V CB -0.531 31.159 31.823 -0.223 0.000 0.663 315 V HN 0.310 nan 8.190 nan 0.000 0.454 316 F N 0.338 120.133 119.950 -0.259 0.000 2.126 316 F HA -0.226 4.301 4.527 0.000 0.000 0.299 316 F C 1.852 177.473 175.800 -0.298 0.000 1.096 316 F CA 1.827 59.643 58.000 -0.307 0.000 1.255 316 F CB -0.164 38.603 39.000 -0.387 0.000 0.997 316 F HN 0.221 nan 8.300 nan 0.000 0.479 317 Y N -0.583 119.810 120.300 0.154 0.000 2.524 317 Y HA 0.219 4.769 4.550 0.000 0.000 0.266 317 Y C 1.182 177.115 175.900 0.055 0.000 1.180 317 Y CA -0.050 58.114 58.100 0.106 0.000 1.244 317 Y CB -0.367 38.208 38.460 0.191 0.000 1.125 317 Y HN -0.098 nan 8.280 nan 0.000 0.524 318 S N 2.227 117.998 115.700 0.118 0.000 2.579 318 S HA 0.072 4.542 4.470 0.000 0.000 0.275 318 S C -1.224 173.386 174.600 0.016 0.000 1.345 318 S CA -1.216 57.031 58.200 0.077 0.000 1.031 318 S CB 0.829 64.076 63.200 0.078 0.000 0.892 318 S HN 0.146 nan 8.310 nan 0.000 0.529 319 P HA 0.053 nan 4.420 nan 0.000 0.242 319 P C 0.617 177.848 177.300 -0.115 0.000 1.197 319 P CA 0.315 63.395 63.100 -0.035 0.000 0.765 319 P CB 0.112 31.798 31.700 -0.023 0.000 0.936 320 R N -0.521 119.859 120.500 -0.201 0.000 2.280 320 R HA 0.146 4.486 4.340 0.000 0.000 0.195 320 R C 1.001 177.173 176.300 -0.214 0.000 0.935 320 R CA 0.159 56.035 56.100 -0.374 0.000 1.033 320 R CB -0.441 29.320 30.300 -0.898 0.000 0.964 320 R HN 0.121 nan 8.270 nan 0.000 0.489 321 S N 0.993 116.639 115.700 -0.091 0.000 2.505 321 S HA 0.215 4.685 4.470 0.000 0.000 0.276 321 S C 0.880 175.411 174.600 -0.116 0.000 1.274 321 S CA -0.355 57.830 58.200 -0.025 0.000 1.053 321 S CB 0.402 63.528 63.200 -0.123 0.000 0.919 321 S HN 0.200 nan 8.310 nan 0.000 0.490 322 L N 5.670 126.818 121.223 -0.125 0.000 2.818 322 L HA 0.209 4.550 4.340 0.000 0.000 0.243 322 L C 1.664 178.433 176.870 -0.167 0.000 1.185 322 L CA -0.176 54.585 54.840 -0.132 0.000 0.988 322 L CB -0.002 41.978 42.059 -0.133 0.000 1.292 322 L HN 0.512 nan 8.230 nan 0.000 0.519 323 V N 0.411 120.130 119.914 -0.326 0.000 2.278 323 V HA -0.339 3.781 4.120 0.000 0.000 0.251 323 V C 2.169 177.999 176.094 -0.440 0.000 1.062 323 V CA 2.491 64.494 62.300 -0.496 0.000 1.038 323 V CB -0.479 30.764 31.823 -0.968 0.000 0.646 323 V HN 0.390 nan 8.190 nan 0.000 0.447 324 F N -0.600 119.305 119.950 -0.074 0.000 2.187 324 F HA -0.004 4.523 4.527 0.000 0.000 0.295 324 F C 0.063 175.875 175.800 0.020 0.000 1.091 324 F CA 1.022 59.014 58.000 -0.014 0.000 1.308 324 F CB -1.646 37.349 39.000 -0.007 0.000 1.030 324 F HN 0.291 nan 8.300 nan 0.000 0.487 325 P HA -0.175 nan 4.420 nan 0.000 0.221 325 P C 1.247 178.616 177.300 0.114 0.000 1.150 325 P CA 1.368 64.551 63.100 0.138 0.000 0.800 325 P CB -0.043 31.715 31.700 0.097 0.000 0.787 326 E N -0.042 120.191 120.200 0.055 0.000 2.072 326 E HA -0.169 4.181 4.350 0.000 0.000 0.191 326 E C 1.894 178.528 176.600 0.057 0.000 0.985 326 E CA 1.147 57.569 56.400 0.036 0.000 0.801 326 E CB -0.453 29.231 29.700 -0.027 0.000 0.750 326 E HN 0.055 nan 8.360 nan 0.000 0.452 327 A N 1.402 124.264 122.820 0.071 0.000 1.877 327 A HA -0.243 4.077 4.320 0.000 0.000 0.216 327 A C 2.109 179.747 177.584 0.090 0.000 1.186 327 A CA 1.690 53.782 52.037 0.091 0.000 0.620 327 A CB -0.691 18.400 19.000 0.151 0.000 0.822 327 A HN 0.463 nan 8.150 nan 0.000 0.443 328 E N 0.049 120.326 120.200 0.128 0.000 2.085 328 E HA -0.239 4.111 4.350 0.000 0.000 0.194 328 E C 1.144 177.819 176.600 0.124 0.000 0.994 328 E CA 1.342 57.816 56.400 0.123 0.000 0.801 328 E CB -0.201 29.628 29.700 0.214 0.000 0.743 328 E HN 0.526 nan 8.360 nan 0.000 0.453 329 N N 0.578 119.395 118.700 0.194 0.000 2.609 329 N HA -0.081 4.659 4.740 0.000 0.000 0.190 329 N C 1.326 176.902 175.510 0.110 0.000 1.157 329 N CA 0.343 53.541 53.050 0.247 0.000 0.918 329 N CB -0.066 38.547 38.487 0.211 0.000 0.978 329 N HN 0.147 nan 8.380 nan 0.000 0.448 330 R N 0.844 121.362 120.500 0.030 0.000 2.115 330 R HA -0.015 4.325 4.340 0.000 0.000 0.226 330 R C 2.004 178.267 176.300 -0.061 0.000 1.100 330 R CA 0.631 56.725 56.100 -0.010 0.000 0.980 330 R CB -0.164 30.133 30.300 -0.004 0.000 0.875 330 R HN 0.352 nan 8.270 nan 0.000 0.445 331 K N -0.163 120.133 120.400 -0.174 0.000 2.007 331 K HA -0.140 4.180 4.320 0.000 0.000 0.206 331 K C 1.943 178.341 176.600 -0.336 0.000 1.047 331 K CA 1.352 57.428 56.287 -0.352 0.000 0.937 331 K CB -0.179 31.934 32.500 -0.644 0.000 0.718 331 K HN 0.088 nan 8.250 nan 0.000 0.438 332 W N 1.078 122.396 121.300 0.030 0.000 2.363 332 W HA -0.174 4.486 4.660 0.000 0.000 0.296 332 W C 2.474 179.006 176.519 0.022 0.000 1.212 332 W CA 1.424 58.786 57.345 0.028 0.000 1.260 332 W CB -0.721 28.765 29.460 0.043 0.000 1.131 332 W HN 0.290 nan 8.180 nan 0.000 0.530 333 T N -1.552 113.115 114.554 0.188 0.000 2.812 333 T HA -0.170 4.180 4.350 0.000 0.000 0.264 333 T C 1.727 176.459 174.700 0.054 0.000 1.042 333 T CA 1.125 63.291 62.100 0.109 0.000 1.140 333 T CB -0.632 68.272 68.868 0.060 0.000 0.870 333 T HN 0.023 nan 8.240 nan 0.000 0.445 334 I N 0.931 121.516 120.570 0.025 0.000 2.394 334 I HA 0.101 4.271 4.170 0.000 0.000 0.251 334 I C 2.366 178.513 176.117 0.050 0.000 1.136 334 I CA 0.956 62.270 61.300 0.025 0.000 1.425 334 I CB -0.444 37.568 38.000 0.018 0.000 1.079 334 I HN 0.235 nan 8.210 nan 0.000 0.425 335 M N -0.334 119.292 119.600 0.043 0.000 2.086 335 M HA -0.179 4.301 4.480 0.000 0.000 0.261 335 M C 2.342 178.671 176.300 0.048 0.000 1.067 335 M CA 1.979 57.304 55.300 0.042 0.000 1.116 335 M CB -0.508 32.117 32.600 0.042 0.000 1.348 335 M HN 0.352 nan 8.290 nan 0.000 0.407 336 A N -0.255 122.607 122.820 0.071 0.000 1.908 336 A HA -0.125 4.195 4.320 0.000 0.000 0.218 336 A C 2.205 179.822 177.584 0.055 0.000 1.181 336 A CA 1.738 53.809 52.037 0.056 0.000 0.627 336 A CB -1.075 17.965 19.000 0.066 0.000 0.818 336 A HN 0.309 nan 8.150 nan 0.000 0.445 337 V N 0.032 119.976 119.914 0.051 0.000 2.255 337 V HA -0.326 3.794 4.120 0.000 0.000 0.247 337 V C 2.721 178.862 176.094 0.079 0.000 1.051 337 V CA 2.145 64.475 62.300 0.049 0.000 1.018 337 V CB -0.706 31.127 31.823 0.017 0.000 0.641 337 V HN 0.513 nan 8.190 nan 0.000 0.445 338 M N -0.480 119.176 119.600 0.093 0.000 2.080 338 M HA -0.146 4.334 4.480 0.000 0.000 0.260 338 M C 2.266 178.617 176.300 0.084 0.000 1.068 338 M CA 1.710 57.087 55.300 0.129 0.000 1.109 338 M CB -1.384 31.336 32.600 0.199 0.000 1.342 338 M HN 0.272 nan 8.290 nan 0.000 0.405 339 V N 0.740 120.677 119.914 0.040 0.000 2.287 339 V HA -0.253 3.867 4.120 0.000 0.000 0.248 339 V C 2.575 178.730 176.094 0.101 0.000 1.053 339 V CA 2.146 64.462 62.300 0.027 0.000 1.027 339 V CB -1.174 30.636 31.823 -0.022 0.000 0.646 339 V HN 0.632 nan 8.190 nan 0.000 0.447 340 S N -0.531 115.249 115.700 0.133 0.000 2.453 340 S HA 0.022 4.492 4.470 0.000 0.000 0.231 340 S C 1.750 176.446 174.600 0.161 0.000 1.005 340 S CA 1.014 59.334 58.200 0.200 0.000 0.949 340 S CB -0.357 63.013 63.200 0.283 0.000 0.774 340 S HN 0.543 nan 8.310 nan 0.000 0.510 341 L N -0.257 121.045 121.223 0.132 0.000 2.477 341 L HA 0.363 4.703 4.340 0.000 0.000 0.220 341 L C 1.671 178.601 176.870 0.100 0.000 1.106 341 L CA 0.418 55.330 54.840 0.120 0.000 0.851 341 L CB -0.117 42.013 42.059 0.119 0.000 0.994 341 L HN 0.306 nan 8.230 nan 0.000 0.462 342 L N -1.443 119.837 121.223 0.095 0.000 2.781 342 L HA 0.191 4.531 4.340 0.000 0.000 0.245 342 L C 0.917 177.825 176.870 0.064 0.000 1.118 342 L CA 0.055 54.944 54.840 0.081 0.000 0.918 342 L CB 0.567 42.681 42.059 0.093 0.000 1.246 342 L HN 0.226 nan 8.230 nan 0.000 0.526 343 T N -5.481 109.116 114.554 0.072 0.000 2.742 343 T HA 0.328 4.678 4.350 0.000 0.000 0.282 343 T C -0.176 174.578 174.700 0.091 0.000 1.025 343 T CA -0.594 61.550 62.100 0.073 0.000 1.020 343 T CB 2.178 71.089 68.868 0.072 0.000 1.317 343 T HN -0.149 nan 8.240 nan 0.000 0.538 344 D N -0.440 120.014 120.400 0.091 0.000 2.440 344 D HA 0.136 4.776 4.640 0.000 0.000 0.216 344 D C -0.305 176.044 176.300 0.081 0.000 1.150 344 D CA -0.181 53.860 54.000 0.068 0.000 0.832 344 D CB 0.036 40.858 40.800 0.036 0.000 0.992 344 D HN 0.535 nan 8.370 nan 0.000 0.502 345 Y N 2.070 122.373 120.300 0.004 0.000 2.712 345 Y HA 0.034 4.584 4.550 0.000 0.000 0.333 345 Y C 0.156 176.052 175.900 -0.005 0.000 1.225 345 Y CA 0.343 58.435 58.100 -0.013 0.000 1.499 345 Y CB 0.614 39.055 38.460 -0.032 0.000 1.288 345 Y HN -0.264 nan 8.280 nan 0.000 0.575 346 S N 7.291 122.490 115.700 -0.835 0.000 2.500 346 S HA 0.536 5.006 4.470 0.000 0.000 0.301 346 S C -2.799 171.211 174.600 -0.983 0.000 1.092 346 S CA -1.870 55.955 58.200 -0.625 0.000 1.030 346 S CB 0.956 63.962 63.200 -0.323 0.000 1.031 346 S HN 0.558 nan 8.310 nan 0.000 0.483 347 P HA 0.086 nan 4.420 nan 0.000 0.262 347 P C 0.319 177.463 177.300 -0.260 0.000 1.182 347 P CA 0.215 62.974 63.100 -0.569 0.000 0.761 347 P CB 0.379 31.396 31.700 -1.139 0.000 0.795 348 Q N 1.627 121.392 119.800 -0.059 0.000 2.061 348 Q HA -0.010 4.330 4.340 0.000 0.000 0.195 348 Q C 0.837 176.910 176.000 0.123 0.000 0.967 348 Q CA 0.331 56.164 55.803 0.050 0.000 0.829 348 Q CB -0.153 28.662 28.738 0.128 0.000 0.900 348 Q HN 0.332 nan 8.270 nan 0.000 0.450 349 L N 1.995 123.313 121.223 0.159 0.000 2.516 349 L HA -0.112 4.228 4.340 0.000 0.000 0.288 349 L C 0.334 177.375 176.870 0.284 0.000 1.246 349 L CA 0.836 55.757 54.840 0.136 0.000 0.844 349 L CB 0.295 42.418 42.059 0.107 0.000 1.106 349 L HN 0.120 nan 8.230 nan 0.000 0.509 350 Q N 3.790 123.636 119.800 0.076 0.000 2.332 350 Q HA 0.062 4.402 4.340 0.000 0.000 0.263 350 Q C -0.289 175.594 176.000 -0.195 0.000 0.979 350 Q CA -0.300 55.503 55.803 0.000 0.000 0.885 350 Q CB 0.608 29.287 28.738 -0.098 0.000 1.218 350 Q HN 0.539 nan 8.270 nan 0.000 0.405 351 K N 5.133 125.190 120.400 -0.573 0.000 2.473 351 K HA 0.026 4.346 4.320 0.000 0.000 0.277 351 K C -2.217 173.928 176.600 -0.759 0.000 1.052 351 K CA -0.935 54.546 56.287 -1.342 0.000 1.114 351 K CB 0.282 31.925 32.500 -1.428 0.000 0.869 351 K HN 0.420 nan 8.250 nan 0.000 0.481 352 P HA -0.013 nan 4.420 nan 0.000 0.271 352 P C -1.224 175.582 177.300 -0.823 0.000 1.244 352 P CA -0.223 62.458 63.100 -0.700 0.000 0.793 352 P CB 0.468 31.714 31.700 -0.757 0.000 0.984 353 K N 1.581 121.603 120.400 -0.631 0.000 2.262 353 K HA 0.333 4.653 4.320 0.000 0.000 0.282 353 K C -0.867 175.453 176.600 -0.467 0.000 1.066 353 K CA -0.154 55.873 56.287 -0.432 0.000 0.901 353 K CB -0.062 32.296 32.500 -0.235 0.000 1.089 353 K HN 0.288 nan 8.250 nan 0.000 0.476 354 F N 0.000 119.935 119.950 -0.025 0.000 2.286 354 F HA 0.000 4.527 4.527 0.000 0.000 0.279 354 F CA 0.000 58.021 58.000 0.035 0.000 1.383 354 F CB 0.000 39.044 39.000 0.073 0.000 1.145 354 F HN 0.000 nan 8.300 nan 0.000 0.574