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_B 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 0.000 176.560 176.600 -0.067 0.000 0.988 34 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 34 K CB 0.000 32.529 32.500 0.049 0.000 1.064 35 V N 3.010 122.831 119.914 -0.154 0.000 2.630 35 V HA 0.345 4.465 4.120 0.001 0.000 0.305 35 V C -0.951 174.978 176.094 -0.274 0.000 1.046 35 V CA -0.368 61.789 62.300 -0.238 0.000 0.934 35 V CB 1.545 33.136 31.823 -0.387 0.000 1.003 35 V HN 0.238 nan 8.190 nan 0.000 0.451 36 Q N 3.684 123.373 119.800 -0.185 0.000 2.891 36 Q HA 0.413 4.753 4.340 0.001 0.000 0.242 36 Q C 0.008 175.959 176.000 -0.082 0.000 0.959 36 Q CA -0.211 55.513 55.803 -0.132 0.000 0.707 36 Q CB 1.431 30.119 28.738 -0.083 0.000 1.283 36 Q HN 0.653 nan 8.270 nan 0.000 0.480 37 L N 0.437 121.622 121.223 -0.064 0.000 2.567 37 L HA 0.166 4.507 4.340 0.001 0.000 0.225 37 L C 0.921 177.833 176.870 0.070 0.000 1.119 37 L CA 0.242 55.112 54.840 0.050 0.000 0.871 37 L CB 0.142 42.289 42.059 0.146 0.000 1.036 37 L HN 0.334 nan 8.230 nan 0.000 0.459 38 K N 0.777 121.200 120.400 0.038 0.000 2.451 38 K HA 0.151 4.471 4.320 0.001 0.000 0.280 38 K C 1.115 177.740 176.600 0.042 0.000 1.020 38 K CA 0.972 57.289 56.287 0.050 0.000 1.008 38 K CB 0.417 32.939 32.500 0.037 0.000 0.917 38 K HN 0.198 nan 8.250 nan 0.000 0.478 39 G N 3.418 112.251 108.800 0.055 0.000 2.217 39 G HA2 -0.283 3.677 3.960 0.001 0.000 0.246 39 G HA3 -0.283 3.677 3.960 0.001 0.000 0.246 39 G C 0.163 175.091 174.900 0.048 0.000 0.990 39 G CA 0.156 45.283 45.100 0.045 0.000 0.627 39 G HN 0.649 nan 8.290 nan 0.000 0.522 40 R N 0.665 121.203 120.500 0.064 0.000 2.580 40 R HA 0.532 4.872 4.340 0.001 0.000 0.267 40 R C -0.460 175.908 176.300 0.113 0.000 1.125 40 R CA -0.302 55.842 56.100 0.073 0.000 1.188 40 R CB 0.394 30.735 30.300 0.068 0.000 1.155 40 R HN 0.213 nan 8.270 nan 0.000 0.586 41 D N 0.552 121.025 120.400 0.121 0.000 2.326 41 D HA 0.275 4.915 4.640 0.001 0.000 0.251 41 D C -0.617 175.827 176.300 0.239 0.000 1.023 41 D CA -0.371 53.708 54.000 0.133 0.000 0.966 41 D CB 1.558 42.411 40.800 0.088 0.000 1.156 41 D HN 0.165 nan 8.370 nan 0.000 0.494 42 L N 2.324 123.648 121.223 0.168 0.000 2.470 42 L HA 0.226 4.566 4.340 0.001 0.000 0.253 42 L C 0.505 177.429 176.870 0.089 0.000 1.163 42 L CA -0.254 54.676 54.840 0.150 0.000 0.932 42 L CB 0.205 42.259 42.059 -0.007 0.000 1.213 42 L HN 0.248 nan 8.230 nan 0.000 0.485 43 L N 0.906 122.201 121.223 0.120 0.000 2.298 43 L HA 0.229 4.570 4.340 0.001 0.000 0.209 43 L C 0.772 177.672 176.870 0.051 0.000 1.084 43 L CA 0.688 55.581 54.840 0.090 0.000 0.816 43 L CB 0.219 42.336 42.059 0.097 0.000 0.967 43 L HN 0.528 nan 8.230 nan 0.000 0.460 44 T N -1.774 112.776 114.554 -0.006 0.000 3.087 44 T HA 0.226 4.577 4.350 0.001 0.000 0.351 44 T C 0.012 174.675 174.700 -0.061 0.000 1.520 44 T CA -0.633 61.342 62.100 -0.207 0.000 1.111 44 T CB 1.252 69.681 68.868 -0.732 0.000 1.353 44 T HN -0.205 nan 8.240 nan 0.000 0.481 45 L N 3.573 124.734 121.223 -0.104 0.000 2.353 45 L HA 0.131 4.471 4.340 0.001 0.000 0.220 45 L C 2.500 179.458 176.870 0.146 0.000 1.133 45 L CA 1.655 56.503 54.840 0.013 0.000 0.798 45 L CB -0.831 41.203 42.059 -0.043 0.000 0.922 45 L HN 0.794 nan 8.230 nan 0.000 0.445 46 K N -0.111 120.310 120.400 0.034 0.000 2.218 46 K HA -0.191 4.130 4.320 0.001 0.000 0.205 46 K C 0.913 177.596 176.600 0.139 0.000 1.046 46 K CA 1.476 57.824 56.287 0.102 0.000 0.933 46 K CB 0.043 32.529 32.500 -0.023 0.000 0.728 46 K HN 0.404 nan 8.250 nan 0.000 0.454 47 N N -0.033 118.757 118.700 0.149 0.000 2.268 47 N HA 0.054 4.795 4.740 0.001 0.000 0.204 47 N C -0.991 174.401 175.510 -0.196 0.000 1.124 47 N CA 0.318 53.364 53.050 -0.006 0.000 0.838 47 N CB 0.279 38.717 38.487 -0.082 0.000 0.994 47 N HN 0.005 nan 8.380 nan 0.000 0.489 48 F N 0.591 120.533 119.950 -0.013 0.000 2.520 48 F HA 0.257 4.784 4.527 0.000 0.000 0.322 48 F C 0.958 176.732 175.800 -0.044 0.000 1.103 48 F CA -1.207 56.783 58.000 -0.016 0.000 0.926 48 F CB 1.281 40.282 39.000 0.002 0.000 1.154 48 F HN -0.232 nan 8.300 nan 0.000 0.453 49 T N -1.217 113.378 114.554 0.069 0.000 2.899 49 T HA 0.335 4.685 4.350 0.001 0.000 0.295 49 T C 1.352 176.045 174.700 -0.012 0.000 1.033 49 T CA -0.189 61.904 62.100 -0.012 0.000 1.084 49 T CB 1.484 70.329 68.868 -0.038 0.000 0.979 49 T HN 0.771 nan 8.240 nan 0.000 0.532 50 G N 0.491 109.219 108.800 -0.121 0.000 2.485 50 G HA2 -0.220 3.740 3.960 0.001 0.000 0.221 50 G HA3 -0.220 3.740 3.960 0.001 0.000 0.221 50 G C 1.310 176.044 174.900 -0.276 0.000 1.115 50 G CA 0.882 45.819 45.100 -0.271 0.000 0.751 50 G HN 0.817 nan 8.290 nan 0.000 0.567 51 E N 0.825 120.944 120.200 -0.134 0.000 2.106 51 E HA -0.049 4.301 4.350 0.001 0.000 0.192 51 E C 2.385 179.011 176.600 0.044 0.000 0.984 51 E CA 1.260 57.624 56.400 -0.060 0.000 0.806 51 E CB -0.197 29.489 29.700 -0.023 0.000 0.750 51 E HN 0.614 nan 8.360 nan 0.000 0.458 52 E N -0.247 120.006 120.200 0.089 0.000 2.107 52 E HA -0.076 4.274 4.350 0.001 0.000 0.191 52 E C 2.149 178.896 176.600 0.245 0.000 0.982 52 E CA 0.977 57.502 56.400 0.207 0.000 0.809 52 E CB -0.083 29.790 29.700 0.289 0.000 0.756 52 E HN 0.345 nan 8.360 nan 0.000 0.459 53 I N 1.285 121.960 120.570 0.175 0.000 2.315 53 I HA -0.257 3.914 4.170 0.001 0.000 0.248 53 I C 2.177 178.391 176.117 0.163 0.000 1.117 53 I CA 1.121 62.523 61.300 0.170 0.000 1.404 53 I CB -0.201 37.969 38.000 0.284 0.000 1.071 53 I HN 0.018 nan 8.210 nan 0.000 0.419 54 K N 0.087 120.493 120.400 0.010 0.000 2.097 54 K HA -0.228 4.092 4.320 0.001 0.000 0.206 54 K C 2.189 178.885 176.600 0.161 0.000 1.049 54 K CA 1.523 57.688 56.287 -0.202 0.000 0.933 54 K CB -0.337 31.919 32.500 -0.407 0.000 0.717 54 K HN 0.230 nan 8.250 nan 0.000 0.442 55 Y N 1.526 121.934 120.300 0.180 0.000 2.128 55 Y HA -0.253 4.297 4.550 0.000 0.000 0.284 55 Y C 2.093 178.114 175.900 0.202 0.000 1.154 55 Y CA 1.675 59.939 58.100 0.275 0.000 1.149 55 Y CB -0.130 38.431 38.460 0.168 0.000 0.976 55 Y HN -0.032 nan 8.280 nan 0.000 0.505 56 M N -0.575 119.144 119.600 0.199 0.000 2.080 56 M HA -0.268 4.213 4.480 0.001 0.000 0.260 56 M C 2.164 178.514 176.300 0.082 0.000 1.068 56 M CA 1.801 57.154 55.300 0.087 0.000 1.109 56 M CB -0.500 32.151 32.600 0.084 0.000 1.342 56 M HN 0.322 nan 8.290 nan 0.000 0.405 57 L N -1.500 119.814 121.223 0.152 0.000 2.093 57 L HA -0.222 4.119 4.340 0.001 0.000 0.208 57 L C 2.421 179.524 176.870 0.388 0.000 1.085 57 L CA 0.984 55.969 54.840 0.242 0.000 0.755 57 L CB -0.796 41.405 42.059 0.237 0.000 0.904 57 L HN 0.542 nan 8.230 nan 0.000 0.435 58 W N 1.021 122.442 121.300 0.203 0.000 2.358 58 W HA -0.205 4.456 4.660 0.000 0.000 0.303 58 W C 2.209 178.729 176.519 0.003 0.000 1.208 58 W CA 1.155 58.598 57.345 0.163 0.000 1.274 58 W CB -0.640 28.901 29.460 0.136 0.000 1.138 58 W HN 0.016 nan 8.180 nan 0.000 0.515 59 L N 0.567 121.704 121.223 -0.144 0.000 2.083 59 L HA -0.233 4.107 4.340 0.001 0.000 0.209 59 L C 2.467 179.340 176.870 0.005 0.000 1.083 59 L CA 1.905 56.601 54.840 -0.239 0.000 0.752 59 L CB -0.695 41.169 42.059 -0.326 0.000 0.899 59 L HN -0.116 nan 8.230 nan 0.000 0.433 60 S N -0.024 115.727 115.700 0.086 0.000 2.356 60 S HA -0.173 4.298 4.470 0.001 0.000 0.223 60 S C 2.072 176.754 174.600 0.136 0.000 1.032 60 S CA 1.216 59.506 58.200 0.151 0.000 1.005 60 S CB -0.320 62.988 63.200 0.180 0.000 0.867 60 S HN 0.600 nan 8.310 nan 0.000 0.449 61 A N 1.424 124.336 122.820 0.154 0.000 1.933 61 A HA -0.165 4.155 4.320 0.001 0.000 0.218 61 A C 1.876 179.526 177.584 0.111 0.000 1.175 61 A CA 1.925 54.030 52.037 0.114 0.000 0.628 61 A CB -0.742 18.354 19.000 0.160 0.000 0.814 61 A HN 0.515 nan 8.150 nan 0.000 0.444 62 D N -0.728 119.760 120.400 0.148 0.000 2.084 62 D HA -0.122 4.518 4.640 0.001 0.000 0.196 62 D C 1.741 178.122 176.300 0.134 0.000 0.985 62 D CA 0.984 55.084 54.000 0.166 0.000 0.826 62 D CB -0.130 40.742 40.800 0.120 0.000 0.978 62 D HN 0.154 nan 8.370 nan 0.000 0.456 63 L N 1.063 122.333 121.223 0.080 0.000 2.012 63 L HA -0.111 4.229 4.340 0.001 0.000 0.210 63 L C 2.356 179.193 176.870 -0.056 0.000 1.073 63 L CA 1.633 56.503 54.840 0.050 0.000 0.748 63 L CB -1.164 40.967 42.059 0.120 0.000 0.891 63 L HN 0.125 nan 8.230 nan 0.000 0.431 64 K N -1.339 118.928 120.400 -0.220 0.000 2.032 64 K HA -0.263 4.058 4.320 0.001 0.000 0.209 64 K C 2.276 178.593 176.600 -0.472 0.000 1.048 64 K CA 1.654 57.430 56.287 -0.851 0.000 0.927 64 K CB -0.327 31.667 32.500 -0.844 0.000 0.712 64 K HN 0.123 nan 8.250 nan 0.000 0.441 65 F N 1.853 121.627 119.950 -0.293 0.000 2.051 65 F HA -0.136 4.391 4.527 0.000 0.000 0.296 65 F C 2.137 177.862 175.800 -0.126 0.000 1.122 65 F CA 1.586 59.480 58.000 -0.176 0.000 1.201 65 F CB -0.295 38.654 39.000 -0.084 0.000 0.978 65 F HN -0.042 nan 8.300 nan 0.000 0.472 66 R N 0.175 120.587 120.500 -0.146 0.000 2.091 66 R HA -0.170 4.170 4.340 0.001 0.000 0.238 66 R C 2.276 178.458 176.300 -0.198 0.000 1.136 66 R CA 2.138 58.114 56.100 -0.206 0.000 0.959 66 R CB -0.691 29.596 30.300 -0.022 0.000 0.856 66 R HN 0.385 nan 8.270 nan 0.000 0.437 67 I N 0.248 120.735 120.570 -0.138 0.000 2.296 67 I HA -0.169 4.001 4.170 0.001 0.000 0.242 67 I C 2.614 178.687 176.117 -0.073 0.000 1.087 67 I CA 0.945 62.217 61.300 -0.046 0.000 1.393 67 I CB -0.164 37.913 38.000 0.129 0.000 1.093 67 I HN 0.075 nan 8.210 nan 0.000 0.421 68 K N 0.308 120.590 120.400 -0.197 0.000 2.062 68 K HA -0.143 4.178 4.320 0.001 0.000 0.205 68 K C 2.242 178.748 176.600 -0.157 0.000 1.051 68 K CA 1.140 57.338 56.287 -0.148 0.000 0.941 68 K CB 0.202 32.529 32.500 -0.289 0.000 0.719 68 K HN 0.190 nan 8.250 nan 0.000 0.440 69 Q N 0.370 120.013 119.800 -0.261 0.000 2.134 69 Q HA -0.036 4.304 4.340 0.001 0.000 0.195 69 Q C 1.799 177.601 176.000 -0.329 0.000 0.958 69 Q CA 1.262 56.900 55.803 -0.275 0.000 0.840 69 Q CB 0.046 28.587 28.738 -0.329 0.000 0.918 69 Q HN 0.232 nan 8.270 nan 0.000 0.467 70 K N -0.337 119.780 120.400 -0.472 0.000 2.305 70 K HA 0.079 4.399 4.320 0.001 0.000 0.199 70 K C 0.869 177.366 176.600 -0.172 0.000 1.047 70 K CA 0.632 56.713 56.287 -0.344 0.000 0.976 70 K CB 0.231 32.480 32.500 -0.418 0.000 0.765 70 K HN 0.385 nan 8.250 nan 0.000 0.474 71 G N 2.283 111.003 108.800 -0.134 0.000 2.147 71 G HA2 -0.271 3.689 3.960 0.001 0.000 0.244 71 G HA3 -0.271 3.689 3.960 0.001 0.000 0.244 71 G C -0.445 174.449 174.900 -0.012 0.000 1.005 71 G CA 0.125 45.195 45.100 -0.050 0.000 0.713 71 G HN 0.364 nan 8.290 nan 0.000 0.515 72 E N -1.127 119.058 120.200 -0.025 0.000 2.371 72 E HA 0.505 4.856 4.350 0.001 0.000 0.257 72 E C -0.512 176.142 176.600 0.090 0.000 1.134 72 E CA -0.734 55.679 56.400 0.021 0.000 0.919 72 E CB 0.994 30.687 29.700 -0.013 0.000 1.025 72 E HN 0.312 nan 8.360 nan 0.000 0.438 73 Y N 1.526 121.812 120.300 -0.022 0.000 2.328 73 Y HA 0.342 4.892 4.550 0.000 0.000 0.333 73 Y C -1.387 174.496 175.900 -0.029 0.000 0.958 73 Y CA -0.798 57.290 58.100 -0.020 0.000 1.167 73 Y CB 0.506 38.956 38.460 -0.017 0.000 1.151 73 Y HN 0.322 nan 8.280 nan 0.000 0.470 74 L N 9.759 130.648 121.223 -0.558 0.000 2.337 74 L HA 0.412 4.752 4.340 0.001 0.000 0.269 74 L C -2.158 174.316 176.870 -0.661 0.000 1.018 74 L CA -1.792 52.758 54.840 -0.484 0.000 0.876 74 L CB 1.559 43.426 42.059 -0.319 0.000 1.236 74 L HN 0.546 nan 8.230 nan 0.000 0.436 75 P HA 0.085 nan 4.420 nan 0.000 0.228 75 P C 0.955 178.090 177.300 -0.274 0.000 1.748 75 P CA -0.084 62.740 63.100 -0.460 0.000 0.909 75 P CB 0.235 31.796 31.700 -0.232 0.000 1.882 76 L N -0.393 120.646 121.223 -0.307 0.000 2.131 76 L HA -0.079 4.262 4.340 0.001 0.000 0.210 76 L C 1.929 178.678 176.870 -0.201 0.000 1.092 76 L CA 1.298 55.992 54.840 -0.243 0.000 0.759 76 L CB -0.381 41.481 42.059 -0.328 0.000 0.903 76 L HN 0.166 nan 8.230 nan 0.000 0.435 77 L N -0.524 120.539 121.223 -0.266 0.000 2.791 77 L HA 0.158 4.498 4.340 0.001 0.000 0.239 77 L C 0.815 177.574 176.870 -0.186 0.000 1.203 77 L CA -0.274 54.397 54.840 -0.281 0.000 1.002 77 L CB -0.008 41.688 42.059 -0.605 0.000 1.295 77 L HN 0.256 nan 8.230 nan 0.000 0.504 78 Q N 0.824 120.552 119.800 -0.120 0.000 2.315 78 Q HA 0.105 4.445 4.340 0.001 0.000 0.289 78 Q C 1.266 177.266 176.000 -0.001 0.000 1.044 78 Q CA 1.165 56.943 55.803 -0.042 0.000 0.920 78 Q CB 0.570 29.295 28.738 -0.022 0.000 1.214 78 Q HN 0.443 nan 8.270 nan 0.000 0.392 79 G N 2.731 111.552 108.800 0.035 0.000 2.162 79 G HA2 -0.221 3.740 3.960 0.001 0.000 0.260 79 G HA3 -0.221 3.740 3.960 0.001 0.000 0.260 79 G C -0.297 174.652 174.900 0.083 0.000 0.976 79 G CA 0.306 45.438 45.100 0.054 0.000 0.655 79 G HN 0.485 nan 8.290 nan 0.000 0.533 80 K N 0.431 120.895 120.400 0.107 0.000 2.166 80 K HA 0.776 5.096 4.320 0.001 0.000 0.245 80 K C 0.203 177.019 176.600 0.360 0.000 0.967 80 K CA 0.075 56.479 56.287 0.195 0.000 0.863 80 K CB 1.887 34.496 32.500 0.182 0.000 1.107 80 K HN 0.688 nan 8.250 nan 0.000 0.436 81 S N 0.564 116.474 115.700 0.350 0.000 2.549 81 S HA 0.688 5.159 4.470 0.001 0.000 0.280 81 S C -1.175 173.447 174.600 0.037 0.000 1.109 81 S CA -0.947 57.426 58.200 0.288 0.000 0.905 81 S CB 1.558 64.882 63.200 0.206 0.000 1.081 81 S HN 0.400 nan 8.310 nan 0.000 0.477 82 L N 1.670 122.704 121.223 -0.315 0.000 2.386 82 L HA 0.857 5.197 4.340 0.001 0.000 0.271 82 L C -0.006 176.704 176.870 -0.267 0.000 0.993 82 L CA -0.075 54.468 54.840 -0.495 0.000 0.819 82 L CB 1.737 43.060 42.059 -1.225 0.000 1.294 82 L HN 1.038 nan 8.230 nan 0.000 0.414 83 G N 5.483 114.184 108.800 -0.166 0.000 2.329 83 G HA2 0.502 4.463 3.960 0.001 0.000 0.309 83 G HA3 0.502 4.463 3.960 0.001 0.000 0.309 83 G C -0.607 174.223 174.900 -0.116 0.000 1.110 83 G CA -0.580 44.461 45.100 -0.098 0.000 0.923 83 G HN 0.566 nan 8.290 nan 0.000 0.430 84 M N 3.534 123.099 119.600 -0.058 0.000 2.055 84 M HA 0.355 4.836 4.480 0.001 0.000 0.347 84 M C -0.499 175.750 176.300 -0.084 0.000 1.123 84 M CA -0.123 55.144 55.300 -0.054 0.000 1.035 84 M CB 1.475 34.233 32.600 0.264 0.000 1.484 84 M HN 0.261 nan 8.290 nan 0.000 0.428 85 I N 3.939 124.331 120.570 -0.296 0.000 2.328 85 I HA 0.353 4.524 4.170 0.001 0.000 0.287 85 I C -1.069 174.807 176.117 -0.402 0.000 1.012 85 I CA -0.347 60.813 61.300 -0.233 0.000 1.195 85 I CB 0.575 38.477 38.000 -0.164 0.000 1.350 85 I HN 0.498 nan 8.210 nan 0.000 0.464 86 F N 4.850 124.772 119.950 -0.047 0.000 2.402 86 F HA 0.319 4.846 4.527 0.001 0.000 0.355 86 F C 1.322 177.084 175.800 -0.064 0.000 1.123 86 F CA -0.477 57.508 58.000 -0.024 0.000 1.021 86 F CB 1.429 40.485 39.000 0.092 0.000 1.160 86 F HN 0.470 nan 8.300 nan 0.000 0.451 87 E N 1.422 121.634 120.200 0.020 0.000 2.230 87 E HA -0.058 4.292 4.350 0.001 0.000 0.192 87 E C -0.106 176.486 176.600 -0.012 0.000 0.987 87 E CA 0.691 57.086 56.400 -0.009 0.000 0.841 87 E CB 0.401 30.052 29.700 -0.082 0.000 0.783 87 E HN 0.491 nan 8.360 nan 0.000 0.481 88 K N -0.322 120.047 120.400 -0.052 0.000 2.482 88 K HA 0.311 4.632 4.320 0.001 0.000 0.257 88 K C -0.668 175.971 176.600 0.065 0.000 0.969 88 K CA -1.053 55.218 56.287 -0.027 0.000 0.842 88 K CB 0.835 33.226 32.500 -0.182 0.000 1.359 88 K HN -0.093 nan 8.250 nan 0.000 0.441 89 R N 0.400 120.926 120.500 0.044 0.000 2.903 89 R HA 0.226 4.566 4.340 0.001 0.000 0.277 89 R C -0.165 176.131 176.300 -0.006 0.000 0.973 89 R CA 0.181 56.289 56.100 0.014 0.000 1.149 89 R CB -0.102 30.197 30.300 -0.002 0.000 1.068 89 R HN 0.807 nan 8.270 nan 0.000 0.470 90 S N -2.137 113.503 115.700 -0.101 0.000 2.663 90 S HA 0.348 4.819 4.470 0.001 0.000 0.264 90 S C -0.664 173.826 174.600 -0.184 0.000 1.112 90 S CA -0.084 58.046 58.200 -0.116 0.000 0.823 90 S CB 1.412 64.541 63.200 -0.119 0.000 1.111 90 S HN 0.791 nan 8.310 nan 0.000 0.476 91 T N 0.792 115.264 114.554 -0.138 0.000 3.853 91 T HA 0.226 4.576 4.350 0.001 0.000 0.296 91 T C 1.435 176.080 174.700 -0.091 0.000 0.928 91 T CA 0.130 62.145 62.100 -0.141 0.000 1.190 91 T CB -0.487 68.329 68.868 -0.087 0.000 1.066 91 T HN 0.478 nan 8.240 nan 0.000 0.458 92 R N 1.109 121.593 120.500 -0.027 0.000 2.073 92 R HA -0.025 4.315 4.340 0.001 0.000 0.234 92 R C 2.363 178.674 176.300 0.018 0.000 1.134 92 R CA 2.278 58.381 56.100 0.004 0.000 0.952 92 R CB -0.434 29.892 30.300 0.044 0.000 0.850 92 R HN 0.303 nan 8.270 nan 0.000 0.433 93 T N 0.312 114.907 114.554 0.069 0.000 2.737 93 T HA -0.167 4.183 4.350 0.001 0.000 0.265 93 T C 1.696 176.473 174.700 0.128 0.000 1.038 93 T CA 1.634 63.820 62.100 0.144 0.000 1.144 93 T CB -0.220 68.812 68.868 0.273 0.000 0.866 93 T HN 0.216 nan 8.240 nan 0.000 0.434 94 R N 1.169 121.665 120.500 -0.007 0.000 2.070 94 R HA 0.064 4.404 4.340 0.001 0.000 0.232 94 R C 2.327 178.536 176.300 -0.151 0.000 1.138 94 R CA 1.463 57.451 56.100 -0.187 0.000 0.936 94 R CB -1.032 28.884 30.300 -0.640 0.000 0.839 94 R HN 0.338 nan 8.270 nan 0.000 0.429 95 L N 0.661 121.788 121.223 -0.160 0.000 2.017 95 L HA -0.182 4.158 4.340 0.001 0.000 0.208 95 L C 2.555 179.368 176.870 -0.095 0.000 1.073 95 L CA 1.957 56.717 54.840 -0.133 0.000 0.745 95 L CB -0.496 41.493 42.059 -0.116 0.000 0.894 95 L HN 0.561 nan 8.230 nan 0.000 0.432 96 S N -2.056 113.600 115.700 -0.073 0.000 2.383 96 S HA -0.170 4.300 4.470 0.001 0.000 0.227 96 S C 1.806 176.370 174.600 -0.061 0.000 1.026 96 S CA 1.619 59.766 58.200 -0.087 0.000 0.981 96 S CB -0.693 62.466 63.200 -0.069 0.000 0.818 96 S HN 0.382 nan 8.310 nan 0.000 0.472 97 T N 1.614 116.166 114.554 -0.004 0.000 2.896 97 T HA 0.055 4.405 4.350 0.001 0.000 0.263 97 T C 1.760 176.488 174.700 0.048 0.000 1.050 97 T CA 1.271 63.394 62.100 0.038 0.000 1.140 97 T CB -0.262 68.653 68.868 0.079 0.000 0.877 97 T HN 0.607 nan 8.240 nan 0.000 0.457 98 E N 0.821 121.023 120.200 0.003 0.000 2.028 98 E HA -0.146 4.204 4.350 0.001 0.000 0.191 98 E C 2.494 179.100 176.600 0.010 0.000 0.988 98 E CA 1.634 58.030 56.400 -0.006 0.000 0.799 98 E CB -0.010 29.644 29.700 -0.078 0.000 0.755 98 E HN 0.620 nan 8.360 nan 0.000 0.447 99 T N -1.984 112.547 114.554 -0.039 0.000 2.777 99 T HA -0.061 4.289 4.350 0.001 0.000 0.266 99 T C 2.007 176.673 174.700 -0.057 0.000 1.040 99 T CA 1.087 63.156 62.100 -0.053 0.000 1.141 99 T CB -0.855 67.955 68.868 -0.096 0.000 0.868 99 T HN 0.230 nan 8.240 nan 0.000 0.444 100 G N 0.228 108.982 108.800 -0.077 0.000 2.418 100 G HA2 -0.119 3.841 3.960 0.001 0.000 0.217 100 G HA3 -0.119 3.841 3.960 0.001 0.000 0.217 100 G C 1.292 176.189 174.900 -0.005 0.000 1.158 100 G CA 0.589 45.633 45.100 -0.093 0.000 0.771 100 G HN 0.476 nan 8.290 nan 0.000 0.545 101 F N 2.041 121.948 119.950 -0.071 0.000 2.206 101 F HA 0.208 4.735 4.527 0.001 0.000 0.298 101 F C 2.783 178.563 175.800 -0.032 0.000 1.090 101 F CA 1.120 59.092 58.000 -0.047 0.000 1.323 101 F CB -0.031 38.946 39.000 -0.038 0.000 1.028 101 F HN 0.217 nan 8.300 nan 0.000 0.492 102 A N -0.174 122.705 122.820 0.097 0.000 1.929 102 A HA -0.122 4.198 4.320 0.001 0.000 0.216 102 A C 2.014 179.605 177.584 0.013 0.000 1.176 102 A CA 1.320 53.391 52.037 0.057 0.000 0.628 102 A CB -1.109 17.935 19.000 0.073 0.000 0.816 102 A HN 0.406 nan 8.150 nan 0.000 0.444 103 L N -0.231 120.987 121.223 -0.008 0.000 2.127 103 L HA -0.062 4.278 4.340 0.001 0.000 0.211 103 L C 1.726 178.561 176.870 -0.057 0.000 1.089 103 L CA 1.614 56.464 54.840 0.016 0.000 0.757 103 L CB -0.455 41.591 42.059 -0.022 0.000 0.899 103 L HN 0.404 nan 8.230 nan 0.000 0.434 104 L N -0.905 120.209 121.223 -0.182 0.000 2.627 104 L HA 0.265 4.605 4.340 0.001 0.000 0.232 104 L C 1.509 178.196 176.870 -0.305 0.000 1.150 104 L CA 0.497 55.153 54.840 -0.307 0.000 0.917 104 L CB -0.669 41.177 42.059 -0.355 0.000 1.104 104 L HN 0.505 nan 8.230 nan 0.000 0.445 105 G N -0.296 108.411 108.800 -0.154 0.000 2.176 105 G HA2 -0.230 3.731 3.960 0.001 0.000 0.253 105 G HA3 -0.230 3.731 3.960 0.001 0.000 0.253 105 G C 0.548 175.405 174.900 -0.071 0.000 0.979 105 G CA -0.123 44.948 45.100 -0.048 0.000 0.641 105 G HN 0.521 nan 8.290 nan 0.000 0.530 106 G N -1.027 107.626 108.800 -0.245 0.000 2.528 106 G HA2 0.557 4.517 3.960 0.001 0.000 0.289 106 G HA3 0.557 4.517 3.960 0.001 0.000 0.289 106 G C -0.578 174.500 174.900 0.296 0.000 1.192 106 G CA -0.045 44.968 45.100 -0.145 0.000 0.921 106 G HN 0.837 nan 8.290 nan 0.000 0.512 107 H N 1.106 120.437 119.070 0.434 0.000 2.541 107 H HA 0.511 5.067 4.556 0.001 0.000 0.316 107 H C -2.280 173.216 175.328 0.280 0.000 1.043 107 H CA -1.812 54.421 56.048 0.308 0.000 1.232 107 H CB 1.963 31.829 29.762 0.173 0.000 1.406 107 H HN 0.246 nan 8.280 nan 0.000 0.469 108 P HA 0.141 nan 4.420 nan 0.000 0.284 108 P C -0.861 176.175 177.300 -0.441 0.000 1.253 108 P CA -0.498 62.398 63.100 -0.341 0.000 0.800 108 P CB 1.299 32.914 31.700 -0.140 0.000 0.961 109 C N 5.647 124.839 119.300 -0.179 0.000 2.322 109 C HA 0.507 4.967 4.460 0.001 0.000 0.324 109 C C -0.540 174.520 174.990 0.116 0.000 1.249 109 C CA -0.745 58.271 59.018 -0.004 0.000 1.453 109 C CB -1.181 26.599 27.740 0.066 0.000 2.145 109 C HN 0.557 nan 8.230 nan 0.000 0.466 110 F N 7.628 127.578 119.950 -0.000 0.000 2.390 110 F HA 0.673 5.200 4.527 0.001 0.000 0.361 110 F C -0.687 175.154 175.800 0.067 0.000 1.124 110 F CA -0.744 57.290 58.000 0.057 0.000 1.149 110 F CB 0.288 39.293 39.000 0.008 0.000 1.160 110 F HN 0.450 nan 8.300 nan 0.000 0.501 111 L N 5.882 126.926 121.223 -0.299 0.000 2.362 111 L HA 0.630 4.970 4.340 0.001 0.000 0.271 111 L C 0.086 176.710 176.870 -0.409 0.000 1.002 111 L CA -0.730 53.901 54.840 -0.348 0.000 0.818 111 L CB 2.336 44.311 42.059 -0.141 0.000 1.298 111 L HN 0.666 nan 8.230 nan 0.000 0.420 112 T N -3.761 110.563 114.554 -0.382 0.000 2.858 112 T HA 0.275 4.625 4.350 0.001 0.000 0.285 112 T C 1.031 175.657 174.700 -0.124 0.000 1.052 112 T CA 0.075 62.035 62.100 -0.232 0.000 1.009 112 T CB 1.479 70.190 68.868 -0.262 0.000 1.241 112 T HN 0.667 nan 8.240 nan 0.000 0.542 113 T N -0.937 113.583 114.554 -0.057 0.000 2.833 113 T HA -0.142 4.209 4.350 0.001 0.000 0.269 113 T C 1.748 176.415 174.700 -0.054 0.000 1.054 113 T CA 1.367 63.449 62.100 -0.030 0.000 1.135 113 T CB -0.600 68.279 68.868 0.018 0.000 0.869 113 T HN 0.614 nan 8.240 nan 0.000 0.466 114 Q N 1.247 121.008 119.800 -0.066 0.000 2.172 114 Q HA 0.061 4.401 4.340 0.001 0.000 0.200 114 Q C 0.422 176.358 176.000 -0.107 0.000 0.964 114 Q CA 0.961 56.722 55.803 -0.070 0.000 0.855 114 Q CB 0.245 28.950 28.738 -0.055 0.000 0.918 114 Q HN 0.529 nan 8.270 nan 0.000 0.444 115 D N 0.172 120.492 120.400 -0.134 0.000 2.517 115 D HA 0.310 4.950 4.640 0.001 0.000 0.301 115 D C 0.061 176.263 176.300 -0.164 0.000 1.202 115 D CA 0.032 53.940 54.000 -0.153 0.000 0.910 115 D CB 0.324 41.039 40.800 -0.140 0.000 1.021 115 D HN 0.255 nan 8.370 nan 0.000 0.499 116 I N -3.777 116.674 120.570 -0.199 0.000 3.507 116 I HA 0.313 4.483 4.170 0.001 0.000 0.316 116 I C -0.421 175.513 176.117 -0.305 0.000 1.294 116 I CA -0.710 60.488 61.300 -0.169 0.000 1.139 116 I CB 1.793 39.748 38.000 -0.076 0.000 1.154 116 I HN -0.143 nan 8.210 nan 0.000 0.404 117 H N -0.062 118.997 119.070 -0.017 0.000 3.935 117 H HA 0.307 4.864 4.556 0.001 0.000 0.261 117 H C -0.100 175.224 175.328 -0.007 0.000 1.102 117 H CA -0.115 55.926 56.048 -0.010 0.000 1.176 117 H CB 0.923 30.680 29.762 -0.009 0.000 1.434 117 H HN 0.357 nan 8.280 nan 0.000 0.778 118 L N 2.204 123.485 121.223 0.097 0.000 2.745 118 L HA 0.257 4.598 4.340 0.001 0.000 0.273 118 L C 1.227 178.127 176.870 0.049 0.000 1.156 118 L CA 1.835 56.711 54.840 0.059 0.000 0.982 118 L CB -0.472 41.608 42.059 0.034 0.000 1.295 118 L HN 0.571 nan 8.230 nan 0.000 0.483 119 G N 2.894 111.723 108.800 0.047 0.000 2.254 119 G HA2 -0.249 3.711 3.960 0.001 0.000 0.225 119 G HA3 -0.249 3.711 3.960 0.001 0.000 0.225 119 G C 0.560 175.484 174.900 0.039 0.000 1.003 119 G CA 0.158 45.280 45.100 0.037 0.000 0.622 119 G HN 0.634 nan 8.290 nan 0.000 0.507 120 V N -0.128 119.821 119.914 0.060 0.000 2.922 120 V HA 0.239 4.360 4.120 0.001 0.000 0.242 120 V C 1.812 177.956 176.094 0.084 0.000 1.094 120 V CA 2.194 64.534 62.300 0.067 0.000 1.106 120 V CB 0.258 32.122 31.823 0.069 0.000 0.799 120 V HN 0.527 nan 8.190 nan 0.000 0.474 121 N N -1.149 117.618 118.700 0.110 0.000 3.400 121 N HA 0.113 4.854 4.740 0.001 0.000 0.246 121 N C 0.321 175.820 175.510 -0.018 0.000 1.034 121 N CA -0.383 52.693 53.050 0.042 0.000 1.158 121 N CB 0.908 39.409 38.487 0.024 0.000 1.349 121 N HN 0.197 nan 8.380 nan 0.000 0.865 122 E N 1.450 121.631 120.200 -0.032 0.000 2.404 122 E HA 0.096 4.446 4.350 0.001 0.000 0.261 122 E C 0.234 176.832 176.600 -0.003 0.000 1.074 122 E CA -0.068 56.307 56.400 -0.041 0.000 0.917 122 E CB 1.048 30.728 29.700 -0.034 0.000 0.965 122 E HN 0.117 nan 8.360 nan 0.000 0.433 123 S N 2.001 117.693 115.700 -0.012 0.000 2.184 123 S HA -0.015 4.456 4.470 0.001 0.000 0.202 123 S C 0.729 175.333 174.600 0.006 0.000 1.373 123 S CA 0.550 58.749 58.200 -0.003 0.000 1.117 123 S CB 0.091 63.287 63.200 -0.008 0.000 0.715 123 S HN 0.507 nan 8.310 nan 0.000 0.427 124 L N -1.187 120.039 121.223 0.005 0.000 2.746 124 L HA 0.350 4.690 4.340 0.001 0.000 0.230 124 L C 2.268 179.141 176.870 0.006 0.000 1.034 124 L CA 0.901 55.747 54.840 0.008 0.000 0.922 124 L CB -0.709 41.356 42.059 0.010 0.000 1.496 124 L HN 0.668 nan 8.230 nan 0.000 0.498 125 T N 0.107 114.663 114.554 0.003 0.000 2.821 125 T HA -0.114 4.236 4.350 0.001 0.000 0.267 125 T C 1.181 175.881 174.700 0.001 0.000 1.046 125 T CA 1.702 63.803 62.100 0.003 0.000 1.139 125 T CB -0.202 68.666 68.868 0.001 0.000 0.871 125 T HN 0.328 nan 8.240 nan 0.000 0.454 126 D N 0.985 121.385 120.400 -0.001 0.000 2.117 126 D HA -0.052 4.588 4.640 0.001 0.000 0.198 126 D C 2.306 178.607 176.300 0.001 0.000 0.982 126 D CA 1.197 55.194 54.000 -0.004 0.000 0.828 126 D CB -0.550 40.243 40.800 -0.013 0.000 0.967 126 D HN 0.325 nan 8.370 nan 0.000 0.464 127 T N 1.155 115.712 114.554 0.005 0.000 2.746 127 T HA -0.113 4.237 4.350 0.001 0.000 0.267 127 T C 2.086 176.790 174.700 0.008 0.000 1.039 127 T CA 1.474 63.582 62.100 0.012 0.000 1.142 127 T CB -0.281 68.598 68.868 0.018 0.000 0.866 127 T HN 0.190 nan 8.240 nan 0.000 0.444 128 A N 1.865 124.688 122.820 0.006 0.000 1.908 128 A HA -0.141 4.180 4.320 0.001 0.000 0.218 128 A C 2.379 179.966 177.584 0.005 0.000 1.181 128 A CA 1.443 53.482 52.037 0.004 0.000 0.627 128 A CB -0.482 18.521 19.000 0.005 0.000 0.818 128 A HN 0.417 nan 8.150 nan 0.000 0.445 129 R N -0.902 119.601 120.500 0.005 0.000 2.189 129 R HA 0.015 4.356 4.340 0.001 0.000 0.218 129 R C 1.873 178.177 176.300 0.007 0.000 1.074 129 R CA 1.088 57.192 56.100 0.006 0.000 0.991 129 R CB -0.252 30.050 30.300 0.004 0.000 0.883 129 R HN 0.424 nan 8.270 nan 0.000 0.457 130 V N 1.095 121.014 119.914 0.008 0.000 2.407 130 V HA -0.149 3.971 4.120 0.001 0.000 0.245 130 V C 2.222 178.324 176.094 0.013 0.000 1.041 130 V CA 1.303 63.610 62.300 0.011 0.000 1.040 130 V CB -0.291 31.541 31.823 0.014 0.000 0.671 130 V HN 0.250 nan 8.190 nan 0.000 0.455 131 L N 0.029 121.259 121.223 0.010 0.000 2.046 131 L HA -0.160 4.181 4.340 0.001 0.000 0.208 131 L C 2.536 179.412 176.870 0.010 0.000 1.077 131 L CA 1.591 56.436 54.840 0.007 0.000 0.747 131 L CB -0.588 41.470 42.059 -0.001 0.000 0.896 131 L HN 0.305 nan 8.230 nan 0.000 0.432 132 S N -0.595 115.112 115.700 0.010 0.000 2.500 132 S HA -0.117 4.353 4.470 0.001 0.000 0.239 132 S C 1.826 176.436 174.600 0.017 0.000 0.989 132 S CA 1.352 59.560 58.200 0.013 0.000 0.951 132 S CB -0.148 63.059 63.200 0.012 0.000 0.759 132 S HN 0.631 nan 8.310 nan 0.000 0.523 133 S N -0.801 114.910 115.700 0.017 0.000 2.559 133 S HA 0.314 4.785 4.470 0.001 0.000 0.226 133 S C 1.278 175.892 174.600 0.023 0.000 1.000 133 S CA -0.348 57.863 58.200 0.019 0.000 0.948 133 S CB 0.098 63.308 63.200 0.016 0.000 0.870 133 S HN 0.232 nan 8.310 nan 0.000 0.497 134 M N 1.242 120.857 119.600 0.024 0.000 2.653 134 M HA 0.500 4.981 4.480 0.001 0.000 0.259 134 M C 0.852 177.174 176.300 0.037 0.000 1.244 134 M CA 0.385 55.702 55.300 0.028 0.000 1.163 134 M CB -0.302 32.314 32.600 0.026 0.000 1.309 134 M HN 0.434 nan 8.290 nan 0.000 0.509 135 A N 0.076 122.915 122.820 0.032 0.000 2.386 135 A HA 0.528 4.848 4.320 0.001 0.000 0.308 135 A C -0.001 177.607 177.584 0.040 0.000 1.128 135 A CA -0.547 51.511 52.037 0.035 0.000 0.789 135 A CB 1.204 20.209 19.000 0.008 0.000 1.325 135 A HN 0.233 nan 8.150 nan 0.000 0.437 136 D N -0.174 120.260 120.400 0.057 0.000 2.367 136 D HA 0.397 5.037 4.640 0.001 0.000 0.207 136 D C 0.461 176.795 176.300 0.057 0.000 1.034 136 D CA 1.462 55.505 54.000 0.072 0.000 0.861 136 D CB 0.785 41.657 40.800 0.120 0.000 0.943 136 D HN 0.761 nan 8.370 nan 0.000 0.515 137 A N 0.017 122.849 122.820 0.021 0.000 2.586 137 A HA 0.534 4.855 4.320 0.001 0.000 0.291 137 A C -1.700 175.851 177.584 -0.055 0.000 1.062 137 A CA -0.538 51.499 52.037 0.000 0.000 0.666 137 A CB 1.495 20.512 19.000 0.028 0.000 1.281 137 A HN -0.103 nan 8.150 nan 0.000 0.421 138 V N 0.884 120.765 119.914 -0.055 0.000 2.623 138 V HA 0.582 4.702 4.120 0.001 0.000 0.304 138 V C -0.842 175.194 176.094 -0.098 0.000 1.054 138 V CA -0.326 61.922 62.300 -0.086 0.000 0.882 138 V CB 1.616 33.400 31.823 -0.064 0.000 1.002 138 V HN 0.944 nan 8.190 nan 0.000 0.424 139 L N 4.612 125.748 121.223 -0.146 0.000 2.296 139 L HA 0.942 5.282 4.340 0.001 0.000 0.286 139 L C 0.011 176.724 176.870 -0.261 0.000 1.023 139 L CA -0.076 54.665 54.840 -0.165 0.000 0.812 139 L CB 1.276 43.239 42.059 -0.160 0.000 1.223 139 L HN 0.794 nan 8.230 nan 0.000 0.421 140 A N 5.575 128.256 122.820 -0.233 0.000 2.335 140 A HA 0.583 4.903 4.320 0.001 0.000 0.304 140 A C -0.803 176.613 177.584 -0.280 0.000 1.118 140 A CA -0.731 51.138 52.037 -0.281 0.000 0.757 140 A CB 1.049 19.952 19.000 -0.160 0.000 1.188 140 A HN 0.796 nan 8.150 nan 0.000 0.460 141 R N 2.411 122.674 120.500 -0.395 0.000 2.204 141 R HA 0.554 4.894 4.340 0.001 0.000 0.341 141 R C -0.663 175.514 176.300 -0.205 0.000 1.035 141 R CA -0.200 55.743 56.100 -0.261 0.000 0.887 141 R CB 0.468 30.651 30.300 -0.195 0.000 1.114 141 R HN 0.782 nan 8.270 nan 0.000 0.473 142 V N 1.487 121.305 119.914 -0.161 0.000 3.113 142 V HA 0.425 4.545 4.120 0.001 0.000 0.316 142 V C 0.159 176.174 176.094 -0.131 0.000 1.125 142 V CA -0.770 61.455 62.300 -0.126 0.000 1.026 142 V CB 1.509 33.312 31.823 -0.033 0.000 1.080 142 V HN 0.728 nan 8.190 nan 0.000 0.444 143 Y N 0.694 120.988 120.300 -0.010 0.000 2.176 143 Y HA 0.210 4.760 4.550 0.001 0.000 0.291 143 Y C 1.479 177.371 175.900 -0.013 0.000 1.122 143 Y CA 1.268 59.363 58.100 -0.009 0.000 1.128 143 Y CB 0.202 38.660 38.460 -0.004 0.000 1.005 143 Y HN 0.518 nan 8.280 nan 0.000 0.509 144 K N 0.921 121.418 120.400 0.162 0.000 2.183 144 K HA 0.098 4.418 4.320 0.001 0.000 0.274 144 K C 0.505 177.136 176.600 0.052 0.000 1.009 144 K CA -0.380 55.956 56.287 0.082 0.000 0.888 144 K CB 1.659 34.198 32.500 0.065 0.000 1.078 144 K HN -0.019 nan 8.250 nan 0.000 0.459 145 Q N 1.795 121.616 119.800 0.035 0.000 2.224 145 Q HA -0.133 4.207 4.340 0.001 0.000 0.203 145 Q C 1.487 177.520 176.000 0.056 0.000 0.970 145 Q CA 1.976 57.809 55.803 0.050 0.000 0.865 145 Q CB 0.061 28.822 28.738 0.039 0.000 0.922 145 Q HN 0.736 nan 8.270 nan 0.000 0.445 146 S N -0.589 115.136 115.700 0.041 0.000 2.423 146 S HA -0.126 4.344 4.470 0.001 0.000 0.231 146 S C 1.286 175.907 174.600 0.035 0.000 1.014 146 S CA 1.103 59.325 58.200 0.037 0.000 0.965 146 S CB -0.255 62.961 63.200 0.026 0.000 0.785 146 S HN 0.361 nan 8.310 nan 0.000 0.495 147 D N 1.767 122.189 120.400 0.036 0.000 2.144 147 D HA 0.077 4.717 4.640 0.001 0.000 0.200 147 D C 1.928 178.243 176.300 0.025 0.000 0.978 147 D CA 0.713 54.732 54.000 0.030 0.000 0.833 147 D CB -0.297 40.525 40.800 0.036 0.000 0.961 147 D HN 0.374 nan 8.370 nan 0.000 0.470 148 L N 0.753 121.995 121.223 0.031 0.000 2.056 148 L HA -0.150 4.190 4.340 0.001 0.000 0.207 148 L C 1.957 178.849 176.870 0.036 0.000 1.078 148 L CA 0.960 55.818 54.840 0.030 0.000 0.749 148 L CB -0.232 41.854 42.059 0.045 0.000 0.901 148 L HN -0.100 nan 8.230 nan 0.000 0.433 149 D N -0.439 119.989 120.400 0.046 0.000 2.104 149 D HA -0.166 4.474 4.640 0.001 0.000 0.194 149 D C 2.141 178.459 176.300 0.030 0.000 0.994 149 D CA 1.779 55.805 54.000 0.043 0.000 0.830 149 D CB -0.299 40.529 40.800 0.047 0.000 0.959 149 D HN 0.236 nan 8.370 nan 0.000 0.452 150 T N 0.999 115.568 114.554 0.025 0.000 2.821 150 T HA -0.103 4.247 4.350 0.001 0.000 0.267 150 T C 1.869 176.579 174.700 0.015 0.000 1.046 150 T CA 0.303 62.414 62.100 0.018 0.000 1.139 150 T CB -0.241 68.637 68.868 0.017 0.000 0.871 150 T HN 0.004 nan 8.240 nan 0.000 0.454 151 L N 1.555 122.787 121.223 0.015 0.000 2.046 151 L HA 0.112 4.452 4.340 0.001 0.000 0.208 151 L C 2.611 179.488 176.870 0.011 0.000 1.077 151 L CA 1.697 56.543 54.840 0.010 0.000 0.747 151 L CB -1.080 40.981 42.059 0.004 0.000 0.896 151 L HN 0.237 nan 8.230 nan 0.000 0.432 152 A N -0.977 121.853 122.820 0.017 0.000 1.969 152 A HA -0.233 4.087 4.320 0.001 0.000 0.218 152 A C 2.427 180.021 177.584 0.016 0.000 1.169 152 A CA 1.738 53.786 52.037 0.020 0.000 0.635 152 A CB -0.539 18.478 19.000 0.028 0.000 0.810 152 A HN 0.489 nan 8.150 nan 0.000 0.445 153 K N -0.525 119.884 120.400 0.015 0.000 2.057 153 K HA -0.137 4.184 4.320 0.001 0.000 0.206 153 K C 1.510 178.116 176.600 0.010 0.000 1.050 153 K CA 1.484 57.778 56.287 0.012 0.000 0.935 153 K CB -0.033 32.474 32.500 0.012 0.000 0.715 153 K HN 0.346 nan 8.250 nan 0.000 0.439 154 E N 0.221 120.427 120.200 0.009 0.000 2.250 154 E HA 0.066 4.416 4.350 0.001 0.000 0.192 154 E C 0.292 176.896 176.600 0.008 0.000 0.986 154 E CA 0.332 56.737 56.400 0.007 0.000 0.849 154 E CB 0.245 29.949 29.700 0.006 0.000 0.797 154 E HN 0.326 nan 8.360 nan 0.000 0.482 155 A N 1.377 124.202 122.820 0.009 0.000 2.340 155 A HA 0.277 4.597 4.320 0.001 0.000 0.268 155 A C 0.988 178.579 177.584 0.012 0.000 1.100 155 A CA 0.101 52.143 52.037 0.009 0.000 0.803 155 A CB 0.497 19.502 19.000 0.008 0.000 1.043 155 A HN 0.100 nan 8.150 nan 0.000 0.488 156 S N 0.654 116.362 115.700 0.013 0.000 2.568 156 S HA 0.352 4.822 4.470 0.001 0.000 0.232 156 S C 0.275 174.886 174.600 0.019 0.000 0.975 156 S CA 0.094 58.303 58.200 0.015 0.000 0.949 156 S CB -1.058 62.150 63.200 0.014 0.000 0.829 156 S HN 0.848 nan 8.310 nan 0.000 0.479 157 I N -2.241 118.341 120.570 0.020 0.000 2.797 157 I HA 0.712 4.882 4.170 0.001 0.000 0.307 157 I C -3.221 172.913 176.117 0.027 0.000 1.033 157 I CA -3.266 58.050 61.300 0.026 0.000 1.071 157 I CB 1.194 39.209 38.000 0.024 0.000 1.255 157 I HN -0.272 nan 8.210 nan 0.000 0.445 158 P HA 0.191 nan 4.420 nan 0.000 0.265 158 P C -0.953 176.365 177.300 0.029 0.000 1.193 158 P CA 0.110 63.236 63.100 0.044 0.000 0.765 158 P CB 0.340 32.077 31.700 0.061 0.000 0.823 159 I N 4.624 125.213 120.570 0.031 0.000 2.378 159 I HA 0.332 4.503 4.170 0.001 0.000 0.291 159 I C 0.090 176.221 176.117 0.022 0.000 0.992 159 I CA -0.713 60.596 61.300 0.014 0.000 1.154 159 I CB 1.115 39.124 38.000 0.014 0.000 1.315 159 I HN 0.208 nan 8.210 nan 0.000 0.448 160 I N 5.867 126.436 120.570 -0.002 0.000 2.404 160 I HA 0.283 4.453 4.170 0.001 0.000 0.293 160 I C 0.498 176.605 176.117 -0.017 0.000 0.992 160 I CA -0.479 60.821 61.300 0.001 0.000 1.149 160 I CB 1.087 39.084 38.000 -0.005 0.000 1.315 160 I HN 0.382 nan 8.210 nan 0.000 0.446 161 N N 4.306 123.012 118.700 0.009 0.000 2.416 161 N HA 0.117 4.858 4.740 0.001 0.000 0.265 161 N C 0.956 176.474 175.510 0.012 0.000 1.195 161 N CA 0.188 53.247 53.050 0.016 0.000 0.943 161 N CB 1.267 39.795 38.487 0.068 0.000 1.115 161 N HN 0.845 nan 8.380 nan 0.000 0.481 162 G N 2.730 111.499 108.800 -0.051 0.000 2.985 162 G HA2 0.260 4.221 3.960 0.001 0.000 0.209 162 G HA3 0.260 4.221 3.960 0.001 0.000 0.209 162 G C 0.283 175.148 174.900 -0.058 0.000 1.165 162 G CA 0.006 45.075 45.100 -0.051 0.000 0.776 162 G HN 0.683 nan 8.290 nan 0.000 0.541 163 L N -0.130 121.042 121.223 -0.084 0.000 5.715 163 L HA 0.123 4.463 4.340 0.001 0.000 0.233 163 L C -0.759 176.028 176.870 -0.139 0.000 1.177 163 L CA 0.086 54.788 54.840 -0.229 0.000 0.658 163 L CB -0.619 41.113 42.059 -0.545 0.000 1.385 163 L HN 0.292 nan 8.230 nan 0.000 0.122 164 S N 1.717 117.375 115.700 -0.070 0.000 2.704 164 S HA 0.583 5.054 4.470 0.001 0.000 0.296 164 S C 0.196 174.773 174.600 -0.039 0.000 1.138 164 S CA -0.374 57.803 58.200 -0.039 0.000 0.875 164 S CB 1.917 65.129 63.200 0.020 0.000 1.151 164 S HN 0.688 nan 8.310 nan 0.000 0.500 165 D N -0.257 120.132 120.400 -0.017 0.000 2.310 165 D HA -0.002 4.639 4.640 0.001 0.000 0.212 165 D C 1.322 177.600 176.300 -0.037 0.000 0.965 165 D CA 0.700 54.696 54.000 -0.006 0.000 0.879 165 D CB 0.003 40.826 40.800 0.038 0.000 0.921 165 D HN 0.314 nan 8.370 nan 0.000 0.510 166 L N -0.986 120.171 121.223 -0.110 0.000 2.200 166 L HA 0.111 4.451 4.340 0.001 0.000 0.200 166 L C -0.028 176.672 176.870 -0.284 0.000 1.072 166 L CA 1.059 55.731 54.840 -0.280 0.000 0.787 166 L CB 0.086 41.767 42.059 -0.629 0.000 0.957 166 L HN -0.124 nan 8.230 nan 0.000 0.459 167 Y N -2.506 117.872 120.300 0.131 0.000 2.602 167 Y HA 0.510 5.061 4.550 0.001 0.000 0.342 167 Y C -0.424 175.554 175.900 0.130 0.000 1.029 167 Y CA -0.953 57.224 58.100 0.129 0.000 1.080 167 Y CB 1.227 39.750 38.460 0.105 0.000 1.284 167 Y HN -0.122 nan 8.280 nan 0.000 0.485 168 H N 2.777 121.958 119.070 0.184 0.000 2.695 168 H HA 0.252 4.808 4.556 0.001 0.000 0.222 168 H C -2.390 172.950 175.328 0.020 0.000 1.412 168 H CA -3.271 52.821 56.048 0.074 0.000 1.347 168 H CB 0.816 30.603 29.762 0.041 0.000 1.858 168 H HN 0.322 nan 8.280 nan 0.000 0.519 169 P HA -0.188 nan 4.420 nan 0.000 0.215 169 P C 1.701 178.910 177.300 -0.153 0.000 1.157 169 P CA 1.562 64.627 63.100 -0.060 0.000 0.874 169 P CB 0.325 31.983 31.700 -0.071 0.000 0.790 170 I N -2.496 118.015 120.570 -0.099 0.000 2.700 170 I HA -0.187 3.984 4.170 0.001 0.000 0.261 170 I C 2.438 178.400 176.117 -0.259 0.000 1.219 170 I CA 1.511 62.728 61.300 -0.139 0.000 1.463 170 I CB -0.921 37.058 38.000 -0.036 0.000 1.092 170 I HN -0.079 nan 8.210 nan 0.000 0.452 171 Q N 1.752 121.245 119.800 -0.511 0.000 2.137 171 Q HA -0.084 4.256 4.340 0.001 0.000 0.198 171 Q C 1.898 177.695 176.000 -0.339 0.000 0.960 171 Q CA 1.722 57.210 55.803 -0.524 0.000 0.847 171 Q CB -0.202 28.020 28.738 -0.859 0.000 0.915 171 Q HN 0.543 nan 8.270 nan 0.000 0.448 172 I N 0.131 120.476 120.570 -0.374 0.000 2.252 172 I HA -0.222 3.949 4.170 0.001 0.000 0.245 172 I C 1.997 177.759 176.117 -0.591 0.000 1.102 172 I CA 1.040 62.028 61.300 -0.520 0.000 1.385 172 I CB -0.600 37.049 38.000 -0.585 0.000 1.064 172 I HN 0.243 nan 8.210 nan 0.000 0.414 173 L N -0.103 120.886 121.223 -0.390 0.000 2.042 173 L HA -0.264 4.077 4.340 0.001 0.000 0.210 173 L C 2.645 179.435 176.870 -0.133 0.000 1.076 173 L CA 1.565 56.257 54.840 -0.247 0.000 0.749 173 L CB -0.932 41.039 42.059 -0.147 0.000 0.893 173 L HN 0.260 nan 8.230 nan 0.000 0.432 174 A N -0.198 122.550 122.820 -0.120 0.000 1.898 174 A HA -0.212 4.108 4.320 0.001 0.000 0.216 174 A C 1.909 179.484 177.584 -0.016 0.000 1.181 174 A CA 1.889 53.905 52.037 -0.035 0.000 0.620 174 A CB -0.461 18.514 19.000 -0.043 0.000 0.819 174 A HN 0.354 nan 8.150 nan 0.000 0.442 175 D N -0.994 119.362 120.400 -0.073 0.000 2.097 175 D HA -0.147 4.494 4.640 0.001 0.000 0.195 175 D C 1.794 178.192 176.300 0.163 0.000 0.989 175 D CA 1.379 55.386 54.000 0.011 0.000 0.827 175 D CB -0.542 40.248 40.800 -0.017 0.000 0.966 175 D HN 0.727 nan 8.370 nan 0.000 0.456 176 Y N 0.141 120.385 120.300 -0.093 0.000 2.224 176 Y HA -0.158 4.392 4.550 0.001 0.000 0.289 176 Y C 2.430 178.319 175.900 -0.018 0.000 1.146 176 Y CA -0.167 57.853 58.100 -0.132 0.000 1.182 176 Y CB -0.086 38.159 38.460 -0.358 0.000 0.983 176 Y HN -0.028 nan 8.280 nan 0.000 0.524 177 L N 0.113 121.446 121.223 0.182 0.000 2.083 177 L HA -0.170 4.170 4.340 0.001 0.000 0.209 177 L C 2.146 179.100 176.870 0.140 0.000 1.083 177 L CA 1.930 56.879 54.840 0.182 0.000 0.752 177 L CB -0.817 41.340 42.059 0.164 0.000 0.899 177 L HN 0.033 nan 8.230 nan 0.000 0.433 178 T N -0.161 114.458 114.554 0.109 0.000 2.777 178 T HA -0.136 4.214 4.350 0.001 0.000 0.266 178 T C 1.923 176.656 174.700 0.056 0.000 1.040 178 T CA 1.787 63.926 62.100 0.066 0.000 1.141 178 T CB -0.303 68.583 68.868 0.029 0.000 0.868 178 T HN 0.305 nan 8.240 nan 0.000 0.444 179 L N 0.799 122.080 121.223 0.096 0.000 2.109 179 L HA -0.039 4.302 4.340 0.001 0.000 0.207 179 L C 2.985 179.956 176.870 0.169 0.000 1.086 179 L CA 0.939 55.859 54.840 0.133 0.000 0.760 179 L CB -0.548 41.633 42.059 0.204 0.000 0.910 179 L HN 0.174 nan 8.230 nan 0.000 0.437 180 Q N 0.905 120.802 119.800 0.162 0.000 2.226 180 Q HA -0.206 4.135 4.340 0.001 0.000 0.204 180 Q C 1.654 177.700 176.000 0.076 0.000 0.975 180 Q CA 1.543 57.439 55.803 0.154 0.000 0.866 180 Q CB 0.107 28.985 28.738 0.234 0.000 0.915 180 Q HN 0.585 nan 8.270 nan 0.000 0.440 181 E N -1.687 118.552 120.200 0.065 0.000 2.442 181 E HA -0.101 4.249 4.350 0.001 0.000 0.195 181 E C 1.332 177.933 176.600 0.000 0.000 1.030 181 E CA 0.329 56.741 56.400 0.020 0.000 0.869 181 E CB 0.102 29.818 29.700 0.027 0.000 0.857 181 E HN 0.411 nan 8.360 nan 0.000 0.505 182 H N -1.133 117.856 119.070 -0.136 0.000 2.460 182 H HA 0.080 4.636 4.556 0.001 0.000 0.297 182 H C 0.948 176.109 175.328 -0.278 0.000 1.023 182 H CA 0.928 56.808 56.048 -0.279 0.000 1.321 182 H CB 0.286 29.750 29.762 -0.496 0.000 1.455 182 H HN 0.091 nan 8.280 nan 0.000 0.539 183 Y N -0.376 119.938 120.300 0.023 0.000 2.478 183 Y HA 0.175 4.726 4.550 0.001 0.000 0.261 183 Y C 1.038 176.905 175.900 -0.055 0.000 1.127 183 Y CA 0.241 58.322 58.100 -0.033 0.000 1.288 183 Y CB 0.721 39.211 38.460 0.050 0.000 1.084 183 Y HN 0.119 nan 8.280 nan 0.000 0.530 184 S N -0.078 115.663 115.700 0.067 0.000 2.929 184 S HA -0.209 4.262 4.470 0.001 0.000 0.271 184 S C 0.133 174.727 174.600 -0.011 0.000 1.295 184 S CA 0.828 59.023 58.200 -0.008 0.000 1.277 184 S CB -1.780 61.398 63.200 -0.036 0.000 1.557 184 S HN 0.549 nan 8.310 nan 0.000 0.666 185 S N -1.266 114.472 115.700 0.064 0.000 2.611 185 S HA 0.742 5.213 4.470 0.001 0.000 0.270 185 S C 0.006 174.678 174.600 0.120 0.000 1.131 185 S CA -0.819 57.416 58.200 0.058 0.000 0.826 185 S CB 1.040 64.252 63.200 0.020 0.000 1.095 185 S HN 0.104 nan 8.310 nan 0.000 0.461 186 L N 0.117 121.426 121.223 0.143 0.000 2.624 186 L HA 0.446 4.786 4.340 0.001 0.000 0.222 186 L C 1.076 177.962 176.870 0.026 0.000 1.046 186 L CA -0.193 54.703 54.840 0.094 0.000 0.872 186 L CB -0.131 42.009 42.059 0.135 0.000 1.190 186 L HN 0.759 nan 8.230 nan 0.000 0.487 187 K N 1.181 121.620 120.400 0.065 0.000 2.491 187 K HA 0.088 4.408 4.320 0.001 0.000 0.279 187 K C 0.993 177.558 176.600 -0.058 0.000 1.026 187 K CA 1.167 57.454 56.287 -0.000 0.000 1.070 187 K CB 0.210 32.720 32.500 0.018 0.000 0.887 187 K HN 0.323 nan 8.250 nan 0.000 0.481 188 G N 3.158 111.872 108.800 -0.143 0.000 2.213 188 G HA2 -0.255 3.706 3.960 0.001 0.000 0.236 188 G HA3 -0.255 3.706 3.960 0.001 0.000 0.236 188 G C 0.119 174.947 174.900 -0.119 0.000 0.991 188 G CA 0.008 45.034 45.100 -0.124 0.000 0.629 188 G HN 0.529 nan 8.290 nan 0.000 0.517 189 L N 1.258 122.388 121.223 -0.154 0.000 2.452 189 L HA 0.508 4.849 4.340 0.001 0.000 0.267 189 L C 0.473 177.311 176.870 -0.053 0.000 1.188 189 L CA 0.306 55.067 54.840 -0.132 0.000 0.821 189 L CB 0.996 42.957 42.059 -0.163 0.000 1.102 189 L HN 0.119 nan 8.230 nan 0.000 0.470 190 T N 3.728 118.297 114.554 0.025 0.000 2.833 190 T HA 0.466 4.817 4.350 0.001 0.000 0.297 190 T C -0.228 174.536 174.700 0.107 0.000 1.015 190 T CA -0.475 61.696 62.100 0.117 0.000 0.963 190 T CB 0.517 69.474 68.868 0.149 0.000 0.955 190 T HN 0.244 nan 8.240 nan 0.000 0.449 191 L N 2.618 123.916 121.223 0.125 0.000 2.312 191 L HA 0.510 4.851 4.340 0.001 0.000 0.281 191 L C 0.391 177.377 176.870 0.193 0.000 1.070 191 L CA -0.588 54.349 54.840 0.161 0.000 0.805 191 L CB 1.148 43.309 42.059 0.169 0.000 1.174 191 L HN 0.522 nan 8.230 nan 0.000 0.434 192 S N 3.006 118.826 115.700 0.200 0.000 2.577 192 S HA 0.225 4.695 4.470 0.001 0.000 0.294 192 S C -0.758 173.979 174.600 0.228 0.000 1.161 192 S CA -0.625 57.690 58.200 0.192 0.000 1.143 192 S CB 0.490 63.769 63.200 0.131 0.000 0.991 192 S HN 0.531 nan 8.310 nan 0.000 0.475 193 W N 5.819 127.185 121.300 0.111 0.000 2.272 193 W HA 0.529 5.190 4.660 0.001 0.000 0.318 193 W C -1.640 174.955 176.519 0.127 0.000 1.255 193 W CA -0.675 56.742 57.345 0.121 0.000 1.200 193 W CB 0.316 29.852 29.460 0.125 0.000 1.170 193 W HN 0.446 nan 8.180 nan 0.000 0.549 194 I N 7.413 127.584 120.570 -0.666 0.000 2.542 194 I HA 0.462 4.632 4.170 0.001 0.000 0.278 194 I C 0.349 176.240 176.117 -0.376 0.000 1.069 194 I CA -0.272 60.808 61.300 -0.366 0.000 1.100 194 I CB 0.918 38.799 38.000 -0.198 0.000 1.204 194 I HN 0.597 nan 8.210 nan 0.000 0.470 195 G N 3.971 112.750 108.800 -0.036 0.000 2.360 195 G HA2 0.062 4.023 3.960 0.001 0.000 0.276 195 G HA3 0.062 4.023 3.960 0.001 0.000 0.276 195 G C -1.772 173.512 174.900 0.640 0.000 1.256 195 G CA -0.709 44.575 45.100 0.305 0.000 0.890 195 G HN 0.421 nan 8.290 nan 0.000 0.486 196 D N -0.576 120.249 120.400 0.708 0.000 2.361 196 D HA 0.454 5.095 4.640 0.001 0.000 0.239 196 D C 1.128 177.779 176.300 0.586 0.000 1.200 196 D CA 0.931 55.324 54.000 0.654 0.000 0.915 196 D CB 0.827 41.934 40.800 0.511 0.000 1.170 196 D HN 0.777 nan 8.370 nan 0.000 0.444 197 G N 1.480 110.499 108.800 0.366 0.000 3.515 197 G HA2 0.231 4.192 3.960 0.001 0.000 0.288 197 G HA3 0.231 4.192 3.960 0.001 0.000 0.288 197 G C -0.109 174.742 174.900 -0.083 0.000 1.012 197 G CA -0.583 44.600 45.100 0.138 0.000 1.689 197 G HN 0.598 nan 8.290 nan 0.000 0.572 198 N N -0.119 118.478 118.700 -0.171 0.000 2.620 198 N HA 0.155 4.895 4.740 0.001 0.000 0.307 198 N C 1.384 176.496 175.510 -0.664 0.000 1.316 198 N CA -0.435 52.441 53.050 -0.290 0.000 0.931 198 N CB 0.196 38.676 38.487 -0.011 0.000 1.116 198 N HN 0.098 nan 8.380 nan 0.000 0.573 199 N N -0.396 118.117 118.700 -0.311 0.000 2.244 199 N HA -0.093 4.647 4.740 0.001 0.000 0.183 199 N C 1.286 176.760 175.510 -0.060 0.000 1.016 199 N CA 1.066 54.033 53.050 -0.138 0.000 0.866 199 N CB -0.406 38.092 38.487 0.018 0.000 0.980 199 N HN 0.434 nan 8.380 nan 0.000 0.430 200 I N 0.441 120.945 120.570 -0.110 0.000 2.142 200 I HA -0.123 4.047 4.170 0.001 0.000 0.240 200 I C 2.204 178.107 176.117 -0.355 0.000 1.078 200 I CA 0.716 61.938 61.300 -0.129 0.000 1.343 200 I CB -1.253 36.739 38.000 -0.014 0.000 1.046 200 I HN 0.183 nan 8.210 nan 0.000 0.405 201 L N 0.900 121.640 121.223 -0.805 0.000 2.042 201 L HA -0.227 4.113 4.340 0.001 0.000 0.210 201 L C 2.594 179.328 176.870 -0.227 0.000 1.076 201 L CA 1.963 56.301 54.840 -0.836 0.000 0.749 201 L CB -1.045 40.292 42.059 -1.202 0.000 0.893 201 L HN 0.293 nan 8.230 nan 0.000 0.432 202 H N -1.636 117.341 119.070 -0.155 0.000 2.353 202 H HA -0.146 4.410 4.556 0.001 0.000 0.298 202 H C 2.218 177.613 175.328 0.113 0.000 1.103 202 H CA 1.198 57.268 56.048 0.036 0.000 1.293 202 H CB 0.032 29.864 29.762 0.117 0.000 1.372 202 H HN 0.379 nan 8.280 nan 0.000 0.501 203 S N 0.153 115.981 115.700 0.215 0.000 2.406 203 S HA -0.071 4.400 4.470 0.001 0.000 0.228 203 S C 2.160 176.793 174.600 0.055 0.000 1.020 203 S CA 0.630 58.899 58.200 0.116 0.000 0.965 203 S CB 0.009 63.243 63.200 0.056 0.000 0.798 203 S HN 0.284 nan 8.310 nan 0.000 0.488 204 I N 1.310 121.902 120.570 0.037 0.000 2.202 204 I HA -0.184 3.986 4.170 0.001 0.000 0.242 204 I C 2.228 178.443 176.117 0.164 0.000 1.091 204 I CA 1.213 62.576 61.300 0.105 0.000 1.368 204 I CB -0.369 37.685 38.000 0.089 0.000 1.058 204 I HN 0.287 nan 8.210 nan 0.000 0.410 205 M N -0.344 119.340 119.600 0.140 0.000 2.358 205 M HA -0.166 4.314 4.480 0.001 0.000 0.264 205 M C 1.658 178.116 176.300 0.263 0.000 1.064 205 M CA 1.335 56.743 55.300 0.181 0.000 1.093 205 M CB -0.119 32.568 32.600 0.144 0.000 1.401 205 M HN 0.225 nan 8.290 nan 0.000 0.440 206 M N -1.168 118.576 119.600 0.240 0.000 2.495 206 M HA 0.089 4.570 4.480 0.001 0.000 0.237 206 M C 1.473 177.908 176.300 0.225 0.000 1.131 206 M CA 0.705 56.188 55.300 0.305 0.000 1.032 206 M CB -0.488 32.203 32.600 0.152 0.000 1.513 206 M HN 0.314 nan 8.290 nan 0.000 0.488 207 S N -1.628 114.200 115.700 0.213 0.000 2.917 207 S HA 0.296 4.767 4.470 0.001 0.000 0.269 207 S C 1.901 176.694 174.600 0.321 0.000 1.072 207 S CA 0.348 58.692 58.200 0.241 0.000 0.967 207 S CB -0.225 63.130 63.200 0.258 0.000 0.906 207 S HN 0.214 nan 8.310 nan 0.000 0.463 208 A N 2.915 125.913 122.820 0.298 0.000 1.881 208 A HA -0.008 4.313 4.320 0.001 0.000 0.219 208 A C 2.512 180.174 177.584 0.131 0.000 1.215 208 A CA 2.953 55.092 52.037 0.171 0.000 0.648 208 A CB -1.755 17.337 19.000 0.152 0.000 0.832 208 A HN 1.262 nan 8.150 nan 0.000 0.455 209 A N -0.474 122.424 122.820 0.130 0.000 1.917 209 A HA -0.232 4.088 4.320 0.001 0.000 0.219 209 A C 2.018 179.625 177.584 0.038 0.000 1.182 209 A CA 2.052 54.140 52.037 0.085 0.000 0.633 209 A CB -0.584 18.494 19.000 0.130 0.000 0.819 209 A HN 0.617 nan 8.150 nan 0.000 0.448 210 K N -1.782 118.623 120.400 0.010 0.000 2.442 210 K HA -0.117 4.203 4.320 0.001 0.000 0.200 210 K C 0.501 177.018 176.600 -0.140 0.000 1.045 210 K CA 1.184 57.420 56.287 -0.084 0.000 0.937 210 K CB -0.255 32.179 32.500 -0.110 0.000 0.757 210 K HN 0.553 nan 8.250 nan 0.000 0.474 211 F N -0.365 119.527 119.950 -0.096 0.000 2.653 211 F HA 0.217 4.744 4.527 0.001 0.000 0.304 211 F C 1.217 176.948 175.800 -0.114 0.000 1.092 211 F CA 0.010 57.943 58.000 -0.112 0.000 1.279 211 F CB 1.051 39.937 39.000 -0.190 0.000 1.044 211 F HN 0.099 nan 8.300 nan 0.000 0.564 212 G N 1.113 109.919 108.800 0.009 0.000 2.147 212 G HA2 -0.307 3.654 3.960 0.001 0.000 0.244 212 G HA3 -0.307 3.654 3.960 0.001 0.000 0.244 212 G C 0.199 174.981 174.900 -0.197 0.000 1.005 212 G CA -0.038 45.024 45.100 -0.063 0.000 0.713 212 G HN 0.254 nan 8.290 nan 0.000 0.515 213 M N -0.251 119.249 119.600 -0.166 0.000 2.478 213 M HA 0.511 4.992 4.480 0.001 0.000 0.327 213 M C 0.413 176.562 176.300 -0.251 0.000 1.187 213 M CA -0.670 54.462 55.300 -0.280 0.000 1.022 213 M CB 1.177 33.674 32.600 -0.172 0.000 1.629 213 M HN 0.315 nan 8.290 nan 0.000 0.461 214 H N 1.167 120.263 119.070 0.044 0.000 2.483 214 H HA 0.622 5.179 4.556 0.001 0.000 0.338 214 H C -1.045 174.332 175.328 0.082 0.000 1.152 214 H CA -0.773 55.313 56.048 0.063 0.000 1.264 214 H CB 1.625 31.419 29.762 0.053 0.000 1.510 214 H HN 0.449 nan 8.280 nan 0.000 0.530 215 L N 2.006 123.364 121.223 0.226 0.000 2.381 215 L HA 0.325 4.665 4.340 0.001 0.000 0.274 215 L C -1.119 175.856 176.870 0.175 0.000 0.988 215 L CA -0.581 54.372 54.840 0.188 0.000 0.824 215 L CB 1.443 43.606 42.059 0.173 0.000 1.263 215 L HN 0.713 nan 8.230 nan 0.000 0.410 216 Q N 4.496 124.404 119.800 0.181 0.000 2.558 216 Q HA 0.482 4.822 4.340 0.001 0.000 0.252 216 Q C -0.646 175.475 176.000 0.201 0.000 1.015 216 Q CA -0.452 55.447 55.803 0.160 0.000 0.720 216 Q CB 2.171 30.990 28.738 0.135 0.000 1.215 216 Q HN 0.664 nan 8.270 nan 0.000 0.500 217 A N 1.583 124.535 122.820 0.220 0.000 2.310 217 A HA 0.837 5.157 4.320 0.001 0.000 0.299 217 A C -0.492 177.252 177.584 0.266 0.000 1.147 217 A CA -0.389 51.840 52.037 0.321 0.000 0.818 217 A CB 0.952 20.125 19.000 0.288 0.000 1.096 217 A HN 0.645 nan 8.150 nan 0.000 0.495 218 A N 2.024 125.035 122.820 0.318 0.000 2.357 218 A HA 0.743 5.063 4.320 0.001 0.000 0.295 218 A C -0.138 177.671 177.584 0.374 0.000 1.121 218 A CA 0.032 52.198 52.037 0.214 0.000 0.742 218 A CB 0.746 19.755 19.000 0.015 0.000 1.181 218 A HN 1.657 nan 8.150 nan 0.000 0.454 219 T N 0.595 115.338 114.554 0.314 0.000 2.886 219 T HA 0.734 5.084 4.350 0.001 0.000 0.292 219 T C -3.185 171.524 174.700 0.014 0.000 1.012 219 T CA -2.151 60.091 62.100 0.237 0.000 0.982 219 T CB 1.694 70.716 68.868 0.256 0.000 1.018 219 T HN 0.234 nan 8.240 nan 0.000 0.451 220 P HA 0.136 nan 4.420 nan 0.000 0.266 220 P C -0.238 176.986 177.300 -0.128 0.000 1.193 220 P CA -0.309 62.470 63.100 -0.535 0.000 0.770 220 P CB 0.394 31.251 31.700 -1.405 0.000 0.836 221 K N 1.895 122.262 120.400 -0.056 0.000 2.447 221 K HA 0.233 4.554 4.320 0.001 0.000 0.281 221 K C 1.255 177.919 176.600 0.106 0.000 1.031 221 K CA 1.304 57.607 56.287 0.027 0.000 1.019 221 K CB -0.547 31.956 32.500 0.005 0.000 0.918 221 K HN 0.786 nan 8.250 nan 0.000 0.476 222 G N 3.252 112.096 108.800 0.074 0.000 2.194 222 G HA2 -0.250 3.710 3.960 0.001 0.000 0.236 222 G HA3 -0.250 3.710 3.960 0.001 0.000 0.236 222 G C -0.129 174.673 174.900 -0.163 0.000 0.987 222 G CA -0.082 45.004 45.100 -0.025 0.000 0.635 222 G HN 0.636 nan 8.290 nan 0.000 0.520 223 Y N 1.306 121.587 120.300 -0.033 0.000 2.698 223 Y HA 0.524 5.074 4.550 0.001 0.000 0.261 223 Y C 0.803 176.733 175.900 0.051 0.000 1.104 223 Y CA -0.894 57.219 58.100 0.022 0.000 1.145 223 Y CB 0.380 38.844 38.460 0.007 0.000 1.191 223 Y HN 0.218 nan 8.280 nan 0.000 0.564 224 E N 2.394 122.679 120.200 0.143 0.000 2.409 224 E HA 0.114 4.464 4.350 0.001 0.000 0.257 224 E C -2.156 174.529 176.600 0.142 0.000 1.150 224 E CA -1.443 55.034 56.400 0.129 0.000 0.942 224 E CB 0.048 29.798 29.700 0.083 0.000 0.979 224 E HN 0.062 nan 8.360 nan 0.000 0.447 225 P HA 0.035 nan 4.420 nan 0.000 0.274 225 P C -0.662 176.762 177.300 0.206 0.000 1.246 225 P CA -0.369 62.879 63.100 0.247 0.000 0.795 225 P CB 0.509 32.343 31.700 0.222 0.000 1.006 226 D N 0.053 120.609 120.400 0.260 0.000 2.531 226 D HA 0.085 4.725 4.640 0.001 0.000 0.239 226 D C 1.519 177.790 176.300 -0.049 0.000 1.144 226 D CA 0.338 54.328 54.000 -0.017 0.000 0.869 226 D CB 0.496 41.136 40.800 -0.268 0.000 1.160 226 D HN 0.339 nan 8.370 nan 0.000 0.484 227 A N 3.314 126.119 122.820 -0.025 0.000 1.873 227 A HA -0.253 4.067 4.320 0.001 0.000 0.218 227 A C 2.258 179.817 177.584 -0.043 0.000 1.193 227 A CA 2.321 54.344 52.037 -0.022 0.000 0.629 227 A CB -1.109 17.882 19.000 -0.016 0.000 0.826 227 A HN 0.715 nan 8.150 nan 0.000 0.447 228 S N -0.684 114.982 115.700 -0.057 0.000 2.419 228 S HA -0.097 4.373 4.470 0.001 0.000 0.233 228 S C 1.704 176.259 174.600 -0.075 0.000 1.016 228 S CA 1.418 59.583 58.200 -0.058 0.000 0.974 228 S CB -0.778 62.393 63.200 -0.047 0.000 0.786 228 S HN 0.260 nan 8.310 nan 0.000 0.492 229 V N 2.040 121.889 119.914 -0.107 0.000 2.379 229 V HA -0.121 4.000 4.120 0.001 0.000 0.245 229 V C 2.855 178.906 176.094 -0.073 0.000 1.044 229 V CA 2.161 64.398 62.300 -0.104 0.000 1.036 229 V CB -1.374 30.298 31.823 -0.253 0.000 0.664 229 V HN 0.582 nan 8.190 nan 0.000 0.453 230 T N -0.478 114.045 114.554 -0.051 0.000 2.788 230 T HA -0.237 4.113 4.350 0.001 0.000 0.268 230 T C 1.951 176.627 174.700 -0.040 0.000 1.044 230 T CA 1.754 63.845 62.100 -0.016 0.000 1.139 230 T CB -0.172 68.702 68.868 0.010 0.000 0.867 230 T HN 0.413 nan 8.240 nan 0.000 0.454 231 K N 0.361 120.728 120.400 -0.056 0.000 2.057 231 K HA -0.059 4.261 4.320 0.001 0.000 0.207 231 K C 2.141 178.668 176.600 -0.122 0.000 1.049 231 K CA 0.986 57.234 56.287 -0.065 0.000 0.931 231 K CB -0.260 32.206 32.500 -0.057 0.000 0.714 231 K HN 0.140 nan 8.250 nan 0.000 0.440 232 L N 0.637 121.750 121.223 -0.183 0.000 2.217 232 L HA 0.026 4.367 4.340 0.001 0.000 0.211 232 L C 2.025 178.559 176.870 -0.560 0.000 1.107 232 L CA 1.648 56.260 54.840 -0.379 0.000 0.783 232 L CB -0.516 41.326 42.059 -0.362 0.000 0.919 232 L HN 0.210 nan 8.230 nan 0.000 0.442 233 A N -0.875 121.794 122.820 -0.252 0.000 1.898 233 A HA -0.187 4.134 4.320 0.001 0.000 0.216 233 A C 2.167 179.755 177.584 0.007 0.000 1.181 233 A CA 1.575 53.572 52.037 -0.066 0.000 0.620 233 A CB -0.465 18.563 19.000 0.046 0.000 0.819 233 A HN 0.542 nan 8.150 nan 0.000 0.442 234 E N -0.708 119.479 120.200 -0.022 0.000 2.077 234 E HA -0.246 4.105 4.350 0.001 0.000 0.193 234 E C 2.247 178.863 176.600 0.027 0.000 0.989 234 E CA 1.245 57.657 56.400 0.019 0.000 0.800 234 E CB -0.183 29.519 29.700 0.004 0.000 0.746 234 E HN 0.771 nan 8.360 nan 0.000 0.452 235 Q N 0.080 119.857 119.800 -0.039 0.000 2.181 235 Q HA -0.200 4.141 4.340 0.001 0.000 0.205 235 Q C 1.679 177.761 176.000 0.136 0.000 0.980 235 Q CA 1.309 57.111 55.803 -0.001 0.000 0.862 235 Q CB -0.026 28.664 28.738 -0.079 0.000 0.905 235 Q HN 0.510 nan 8.270 nan 0.000 0.429 236 Y N -0.586 119.740 120.300 0.043 0.000 2.153 236 Y HA -0.153 4.397 4.550 0.001 0.000 0.289 236 Y C 2.546 178.480 175.900 0.057 0.000 1.127 236 Y CA 0.251 58.381 58.100 0.050 0.000 1.131 236 Y CB -0.092 38.405 38.460 0.062 0.000 0.995 236 Y HN 0.283 nan 8.280 nan 0.000 0.505 237 A N 0.311 123.276 122.820 0.241 0.000 1.978 237 A HA -0.240 4.080 4.320 0.001 0.000 0.220 237 A C 2.095 179.758 177.584 0.132 0.000 1.170 237 A CA 1.869 54.009 52.037 0.171 0.000 0.636 237 A CB -0.580 18.511 19.000 0.152 0.000 0.810 237 A HN 0.401 nan 8.150 nan 0.000 0.448 238 K N -0.313 120.158 120.400 0.118 0.000 2.062 238 K HA -0.116 4.204 4.320 0.001 0.000 0.205 238 K C 1.824 178.475 176.600 0.085 0.000 1.051 238 K CA 1.437 57.776 56.287 0.087 0.000 0.941 238 K CB -0.119 32.422 32.500 0.068 0.000 0.719 238 K HN 0.614 nan 8.250 nan 0.000 0.440 239 E N -0.062 120.202 120.200 0.106 0.000 2.158 239 E HA -0.098 4.253 4.350 0.001 0.000 0.191 239 E C 0.781 177.418 176.600 0.063 0.000 0.982 239 E CA 0.877 57.328 56.400 0.086 0.000 0.823 239 E CB 0.081 29.846 29.700 0.109 0.000 0.766 239 E HN 0.347 nan 8.360 nan 0.000 0.468 240 N N -0.486 118.257 118.700 0.070 0.000 2.235 240 N HA 0.112 4.852 4.740 0.001 0.000 0.209 240 N C 0.076 175.624 175.510 0.064 0.000 1.122 240 N CA 0.432 53.509 53.050 0.046 0.000 0.845 240 N CB 1.462 39.965 38.487 0.026 0.000 1.004 240 N HN 0.119 nan 8.380 nan 0.000 0.499 241 G N 1.334 110.180 108.800 0.078 0.000 2.371 241 G HA2 -0.292 3.668 3.960 0.001 0.000 0.299 241 G HA3 -0.292 3.668 3.960 0.001 0.000 0.299 241 G C 0.199 175.183 174.900 0.139 0.000 1.014 241 G CA 1.052 46.205 45.100 0.088 0.000 1.097 241 G HN 0.444 nan 8.290 nan 0.000 0.512 242 T N -3.102 111.556 114.554 0.174 0.000 2.926 242 T HA 0.793 5.143 4.350 0.001 0.000 0.289 242 T C -0.081 174.778 174.700 0.266 0.000 1.054 242 T CA -0.449 61.854 62.100 0.338 0.000 1.015 242 T CB 2.144 71.164 68.868 0.253 0.000 1.167 242 T HN 0.789 nan 8.240 nan 0.000 0.526 243 K N 0.858 121.443 120.400 0.309 0.000 2.164 243 K HA 0.711 5.032 4.320 0.001 0.000 0.258 243 K C -1.122 175.568 176.600 0.151 0.000 0.951 243 K CA -1.095 55.259 56.287 0.113 0.000 0.844 243 K CB 1.720 34.189 32.500 -0.051 0.000 1.099 243 K HN 0.609 nan 8.250 nan 0.000 0.435 244 L N 4.467 125.756 121.223 0.111 0.000 2.342 244 L HA 0.400 4.740 4.340 0.001 0.000 0.276 244 L C -1.780 175.143 176.870 0.087 0.000 0.997 244 L CA -1.287 53.621 54.840 0.114 0.000 0.838 244 L CB 1.449 43.573 42.059 0.109 0.000 1.224 244 L HN 0.751 nan 8.230 nan 0.000 0.416 245 L N 6.196 127.475 121.223 0.094 0.000 2.319 245 L HA 0.537 4.877 4.340 0.001 0.000 0.281 245 L C -1.357 175.566 176.870 0.089 0.000 1.005 245 L CA -0.104 54.782 54.840 0.077 0.000 0.828 245 L CB 1.506 43.605 42.059 0.068 0.000 1.227 245 L HN 0.507 nan 8.230 nan 0.000 0.415 246 L N 4.986 126.255 121.223 0.077 0.000 2.295 246 L HA 0.714 5.054 4.340 0.001 0.000 0.285 246 L C 0.222 177.134 176.870 0.070 0.000 1.035 246 L CA -0.248 54.644 54.840 0.086 0.000 0.806 246 L CB 1.760 43.866 42.059 0.078 0.000 1.214 246 L HN 0.761 nan 8.230 nan 0.000 0.426 247 T N 0.369 114.971 114.554 0.081 0.000 2.681 247 T HA 0.359 4.709 4.350 0.001 0.000 0.296 247 T C -0.276 174.466 174.700 0.070 0.000 1.157 247 T CA -0.553 61.581 62.100 0.056 0.000 1.025 247 T CB 1.692 70.580 68.868 0.033 0.000 1.441 247 T HN 0.599 nan 8.240 nan 0.000 0.504 248 N N 0.743 119.470 118.700 0.044 0.000 2.143 248 N HA 0.157 4.897 4.740 0.001 0.000 0.222 248 N C -1.098 174.427 175.510 0.025 0.000 1.264 248 N CA -0.152 52.936 53.050 0.064 0.000 0.897 248 N CB 0.857 39.364 38.487 0.034 0.000 1.092 248 N HN 0.608 nan 8.380 nan 0.000 0.516 249 D N 1.493 121.870 120.400 -0.038 0.000 2.392 249 D HA 0.238 4.878 4.640 0.001 0.000 0.228 249 D C -1.818 174.364 176.300 -0.197 0.000 1.074 249 D CA -1.875 52.058 54.000 -0.110 0.000 0.838 249 D CB 2.719 43.476 40.800 -0.071 0.000 1.067 249 D HN -0.127 nan 8.370 nan 0.000 0.511 250 P HA -0.132 nan 4.420 nan 0.000 0.214 250 P C 1.661 178.838 177.300 -0.206 0.000 1.163 250 P CA 1.092 63.938 63.100 -0.424 0.000 0.889 250 P CB 0.271 31.636 31.700 -0.559 0.000 0.790 251 L N -0.818 120.313 121.223 -0.154 0.000 2.265 251 L HA -0.144 4.197 4.340 0.001 0.000 0.215 251 L C 2.527 179.384 176.870 -0.021 0.000 1.117 251 L CA 1.280 56.072 54.840 -0.079 0.000 0.782 251 L CB -0.860 41.158 42.059 -0.067 0.000 0.914 251 L HN 0.075 nan 8.230 nan 0.000 0.441 252 E N 0.652 120.825 120.200 -0.044 0.000 2.107 252 E HA -0.176 4.175 4.350 0.001 0.000 0.191 252 E C 2.253 178.872 176.600 0.032 0.000 0.982 252 E CA 1.018 57.406 56.400 -0.021 0.000 0.809 252 E CB 0.102 29.775 29.700 -0.045 0.000 0.756 252 E HN 0.454 nan 8.360 nan 0.000 0.459 253 A N 0.989 123.818 122.820 0.015 0.000 1.930 253 A HA 0.084 4.404 4.320 0.001 0.000 0.215 253 A C 2.326 179.949 177.584 0.065 0.000 1.176 253 A CA 1.249 53.318 52.037 0.053 0.000 0.632 253 A CB -0.487 18.543 19.000 0.050 0.000 0.819 253 A HN 0.359 nan 8.150 nan 0.000 0.445 254 A N -0.823 122.010 122.820 0.022 0.000 1.933 254 A HA -0.129 4.191 4.320 0.001 0.000 0.218 254 A C 1.397 178.997 177.584 0.027 0.000 1.175 254 A CA 0.921 52.962 52.037 0.006 0.000 0.628 254 A CB -0.882 18.081 19.000 -0.061 0.000 0.814 254 A HN 0.656 nan 8.150 nan 0.000 0.444 255 H N 0.209 119.260 119.070 -0.031 0.000 3.187 255 H HA 0.161 4.718 4.556 0.001 0.000 0.286 255 H C 1.397 176.728 175.328 0.004 0.000 0.944 255 H CA 1.274 57.309 56.048 -0.021 0.000 1.429 255 H CB -0.247 29.500 29.762 -0.025 0.000 1.483 255 H HN 0.657 nan 8.280 nan 0.000 0.555 256 G N 3.553 112.117 108.800 -0.393 0.000 2.162 256 G HA2 -0.241 3.719 3.960 0.001 0.000 0.260 256 G HA3 -0.241 3.719 3.960 0.001 0.000 0.260 256 G C 0.645 175.527 174.900 -0.029 0.000 0.976 256 G CA 0.333 45.308 45.100 -0.209 0.000 0.655 256 G HN 0.987 nan 8.290 nan 0.000 0.533 257 G N -0.578 108.228 108.800 0.009 0.000 2.395 257 G HA2 0.500 4.460 3.960 0.001 0.000 0.283 257 G HA3 0.500 4.460 3.960 0.001 0.000 0.283 257 G C 0.749 175.715 174.900 0.110 0.000 1.178 257 G CA 0.137 45.282 45.100 0.075 0.000 0.837 257 G HN 0.170 nan 8.290 nan 0.000 0.518 258 N N -0.053 118.710 118.700 0.105 0.000 2.333 258 N HA -0.051 4.690 4.740 0.001 0.000 0.178 258 N C 0.304 175.968 175.510 0.256 0.000 1.018 258 N CA 0.722 53.840 53.050 0.114 0.000 0.882 258 N CB 0.544 38.974 38.487 -0.095 0.000 0.984 258 N HN 0.252 nan 8.380 nan 0.000 0.434 259 V N 2.133 122.187 119.914 0.233 0.000 2.531 259 V HA 0.381 4.501 4.120 0.001 0.000 0.301 259 V C -0.281 175.970 176.094 0.262 0.000 1.034 259 V CA -0.671 61.799 62.300 0.284 0.000 0.865 259 V CB 2.467 34.434 31.823 0.241 0.000 0.995 259 V HN -0.001 nan 8.190 nan 0.000 0.424 260 L N 6.065 127.490 121.223 0.337 0.000 2.262 260 L HA 0.595 4.935 4.340 0.001 0.000 0.288 260 L C -0.635 176.386 176.870 0.251 0.000 1.035 260 L CA -0.152 54.873 54.840 0.308 0.000 0.820 260 L CB 0.985 43.268 42.059 0.374 0.000 1.204 260 L HN 0.512 nan 8.230 nan 0.000 0.424 261 I N 2.411 123.054 120.570 0.121 0.000 2.404 261 I HA 0.545 4.715 4.170 0.001 0.000 0.293 261 I C 0.178 176.135 176.117 -0.265 0.000 0.992 261 I CA -0.190 61.096 61.300 -0.023 0.000 1.149 261 I CB 2.115 40.233 38.000 0.196 0.000 1.315 261 I HN 0.484 nan 8.210 nan 0.000 0.446 262 T N 2.919 117.238 114.554 -0.392 0.000 2.778 262 T HA 0.514 4.864 4.350 0.001 0.000 0.293 262 T C -1.993 172.291 174.700 -0.694 0.000 1.144 262 T CA -0.331 61.404 62.100 -0.608 0.000 1.010 262 T CB 2.071 70.848 68.868 -0.152 0.000 1.325 262 T HN 0.703 nan 8.240 nan 0.000 0.515 263 D N -0.278 119.791 120.400 -0.551 0.000 2.623 263 D HA 0.312 4.952 4.640 0.001 0.000 0.241 263 D C -1.029 175.130 176.300 -0.235 0.000 1.241 263 D CA -0.158 53.604 54.000 -0.397 0.000 0.788 263 D CB 2.328 43.192 40.800 0.106 0.000 1.413 263 D HN 0.527 nan 8.370 nan 0.000 0.429 264 T N 1.933 116.404 114.554 -0.139 0.000 2.817 264 T HA 0.161 4.511 4.350 0.001 0.000 0.295 264 T C 1.043 175.597 174.700 -0.243 0.000 0.958 264 T CA -0.035 61.895 62.100 -0.282 0.000 1.157 264 T CB -0.094 68.691 68.868 -0.138 0.000 0.898 264 T HN 0.433 nan 8.240 nan 0.000 0.536 265 W N 6.037 127.212 121.300 -0.210 0.000 3.058 265 W HA 0.248 4.908 4.660 0.001 0.000 0.306 265 W C 0.381 176.639 176.519 -0.434 0.000 1.188 265 W CA -0.656 56.450 57.345 -0.397 0.000 1.651 265 W CB -0.704 28.253 29.460 -0.838 0.000 1.051 265 W HN 0.539 nan 8.180 nan 0.000 0.592 266 I N 2.737 123.154 120.570 -0.255 0.000 2.813 266 I HA 0.171 4.341 4.170 0.001 0.000 0.287 266 I C 0.966 177.054 176.117 -0.049 0.000 1.196 266 I CA -0.200 61.045 61.300 -0.092 0.000 1.421 266 I CB 0.456 38.348 38.000 -0.180 0.000 1.365 266 I HN -0.160 nan 8.210 nan 0.000 0.591 267 S N 5.632 121.340 115.700 0.013 0.000 2.580 267 S HA 0.259 4.730 4.470 0.001 0.000 0.274 267 S C 0.744 175.349 174.600 0.009 0.000 1.329 267 S CA -0.803 57.415 58.200 0.031 0.000 1.036 267 S CB 1.543 64.781 63.200 0.064 0.000 0.919 267 S HN 0.726 nan 8.310 nan 0.000 0.515 268 M N 2.016 121.625 119.600 0.015 0.000 2.562 268 M HA 0.077 4.558 4.480 0.001 0.000 0.257 268 M C 1.460 177.771 176.300 0.019 0.000 1.099 268 M CA 0.316 55.622 55.300 0.009 0.000 1.099 268 M CB -1.422 31.190 32.600 0.019 0.000 1.427 268 M HN 1.036 nan 8.290 nan 0.000 0.489 269 G N 1.914 110.732 108.800 0.029 0.000 2.444 269 G HA2 -0.056 3.904 3.960 0.001 0.000 0.289 269 G HA3 -0.056 3.904 3.960 0.001 0.000 0.289 269 G C -0.022 174.893 174.900 0.024 0.000 0.814 269 G CA -0.144 44.975 45.100 0.032 0.000 1.820 269 G HN 0.362 nan 8.290 nan 0.000 0.453 270 R N 1.464 121.975 120.500 0.019 0.000 3.147 270 R HA 0.199 4.539 4.340 0.001 0.000 0.230 270 R C 0.054 176.364 176.300 0.016 0.000 1.549 270 R CA 0.312 56.421 56.100 0.014 0.000 1.025 270 R CB -0.159 30.149 30.300 0.012 0.000 1.180 270 R HN 0.527 nan 8.270 nan 0.000 0.575 271 E N 0.015 120.226 120.200 0.020 0.000 2.558 271 E HA 0.113 4.464 4.350 0.001 0.000 0.345 271 E C -0.445 176.171 176.600 0.026 0.000 0.928 271 E CA -0.182 56.230 56.400 0.022 0.000 0.774 271 E CB 0.398 30.112 29.700 0.024 0.000 1.462 271 E HN 0.141 nan 8.360 nan 0.000 0.387 272 E N 1.573 121.786 120.200 0.023 0.000 2.339 272 E HA -0.201 4.149 4.350 0.001 0.000 0.201 272 E C 0.205 176.826 176.600 0.034 0.000 1.015 272 E CA 0.978 57.393 56.400 0.026 0.000 0.841 272 E CB 0.071 29.783 29.700 0.021 0.000 0.754 272 E HN 0.537 nan 8.360 nan 0.000 0.508 273 E N 0.403 120.624 120.200 0.035 0.000 2.335 273 E HA -0.081 4.269 4.350 0.001 0.000 0.191 273 E C 1.365 177.999 176.600 0.057 0.000 1.150 273 E CA 0.028 56.453 56.400 0.042 0.000 1.001 273 E CB -0.036 29.686 29.700 0.036 0.000 1.127 273 E HN 0.305 nan 8.360 nan 0.000 0.462 274 K N 1.114 121.549 120.400 0.058 0.000 2.361 274 K HA -0.077 4.243 4.320 0.001 0.000 0.196 274 K C 1.547 178.201 176.600 0.089 0.000 1.039 274 K CA 0.501 56.832 56.287 0.074 0.000 1.001 274 K CB -0.021 32.513 32.500 0.056 0.000 0.795 274 K HN 0.030 nan 8.250 nan 0.000 0.495 275 K N 1.473 121.918 120.400 0.075 0.000 2.520 275 K HA -0.098 4.222 4.320 0.001 0.000 0.197 275 K C 1.424 178.080 176.600 0.092 0.000 1.043 275 K CA 1.033 57.367 56.287 0.079 0.000 0.944 275 K CB -0.079 32.456 32.500 0.059 0.000 0.770 275 K HN 0.108 nan 8.250 nan 0.000 0.480 276 K N 0.855 121.318 120.400 0.104 0.000 2.209 276 K HA -0.054 4.266 4.320 0.001 0.000 0.204 276 K C 2.104 178.803 176.600 0.164 0.000 1.048 276 K CA 1.127 57.489 56.287 0.124 0.000 0.940 276 K CB 0.015 32.599 32.500 0.141 0.000 0.729 276 K HN 0.252 nan 8.250 nan 0.000 0.451 277 R N 0.344 120.951 120.500 0.179 0.000 2.080 277 R HA 0.067 4.407 4.340 0.001 0.000 0.222 277 R C 2.281 178.690 176.300 0.181 0.000 1.107 277 R CA 0.558 56.780 56.100 0.204 0.000 0.980 277 R CB -0.150 30.241 30.300 0.151 0.000 0.879 277 R HN 0.105 nan 8.270 nan 0.000 0.439 278 L N 0.726 122.048 121.223 0.165 0.000 2.127 278 L HA -0.245 4.095 4.340 0.001 0.000 0.211 278 L C 2.624 179.548 176.870 0.090 0.000 1.089 278 L CA 1.424 56.367 54.840 0.172 0.000 0.757 278 L CB -0.282 41.862 42.059 0.142 0.000 0.899 278 L HN 0.270 nan 8.230 nan 0.000 0.434 279 Q N -0.279 119.559 119.800 0.064 0.000 2.020 279 Q HA -0.119 4.221 4.340 0.001 0.000 0.198 279 Q C 2.181 178.152 176.000 -0.049 0.000 0.974 279 Q CA 1.584 57.400 55.803 0.021 0.000 0.829 279 Q CB -0.102 28.655 28.738 0.033 0.000 0.894 279 Q HN 0.459 nan 8.270 nan 0.000 0.433 280 A N -1.000 121.774 122.820 -0.077 0.000 2.209 280 A HA -0.028 4.292 4.320 0.001 0.000 0.212 280 A C 0.692 177.851 177.584 -0.708 0.000 1.158 280 A CA 0.600 52.456 52.037 -0.302 0.000 0.742 280 A CB -0.191 18.632 19.000 -0.295 0.000 0.790 280 A HN 0.446 nan 8.150 nan 0.000 0.472 281 F N 0.041 119.631 119.950 -0.600 0.000 2.735 281 F HA 0.219 4.747 4.527 0.001 0.000 0.304 281 F C 0.588 176.107 175.800 -0.468 0.000 1.119 281 F CA -0.545 56.888 58.000 -0.945 0.000 1.280 281 F CB 0.216 38.228 39.000 -1.646 0.000 0.994 281 F HN 0.159 nan 8.300 nan 0.000 0.520 282 Q N 0.207 119.954 119.800 -0.089 0.000 2.330 282 Q HA 0.344 4.684 4.340 0.001 0.000 0.279 282 Q C 1.314 177.378 176.000 0.107 0.000 1.024 282 Q CA 0.924 56.748 55.803 0.035 0.000 0.900 282 Q CB 0.652 29.401 28.738 0.018 0.000 1.221 282 Q HN 0.584 nan 8.270 nan 0.000 0.396 283 G N 1.685 110.549 108.800 0.108 0.000 2.159 283 G HA2 -0.310 3.650 3.960 0.001 0.000 0.256 283 G HA3 -0.310 3.650 3.960 0.001 0.000 0.256 283 G C 0.144 175.066 174.900 0.035 0.000 0.977 283 G CA 0.112 45.247 45.100 0.059 0.000 0.652 283 G HN 0.705 nan 8.290 nan 0.000 0.531 284 Y N 0.217 120.489 120.300 -0.047 0.000 2.462 284 Y HA 0.283 4.833 4.550 0.001 0.000 0.261 284 Y C 1.780 177.773 175.900 0.154 0.000 1.146 284 Y CA 0.700 58.780 58.100 -0.033 0.000 1.283 284 Y CB 0.476 38.797 38.460 -0.231 0.000 1.090 284 Y HN 0.498 nan 8.280 nan 0.000 0.526 285 Q N 1.485 121.478 119.800 0.322 0.000 2.281 285 Q HA 0.198 4.538 4.340 0.001 0.000 0.267 285 Q C -0.693 175.364 176.000 0.095 0.000 1.053 285 Q CA -0.226 55.740 55.803 0.273 0.000 0.905 285 Q CB 0.624 29.491 28.738 0.214 0.000 1.195 285 Q HN -0.007 nan 8.270 nan 0.000 0.398 286 V N 5.779 125.728 119.914 0.059 0.000 2.446 286 V HA 0.159 4.280 4.120 0.001 0.000 0.276 286 V C 0.602 176.623 176.094 -0.120 0.000 1.030 286 V CA 0.395 62.657 62.300 -0.064 0.000 1.033 286 V CB 0.193 31.965 31.823 -0.085 0.000 0.993 286 V HN 1.018 nan 8.190 nan 0.000 0.477 287 T N 2.374 116.848 114.554 -0.135 0.000 2.693 287 T HA 0.445 4.795 4.350 0.001 0.000 0.278 287 T C 0.809 175.406 174.700 -0.171 0.000 0.994 287 T CA -0.908 61.120 62.100 -0.120 0.000 1.033 287 T CB 1.284 70.114 68.868 -0.064 0.000 1.342 287 T HN 0.162 nan 8.240 nan 0.000 0.538 288 M N 0.539 120.067 119.600 -0.119 0.000 2.374 288 M HA 0.039 4.520 4.480 0.001 0.000 0.264 288 M C 1.878 178.081 176.300 -0.161 0.000 1.067 288 M CA 1.207 56.425 55.300 -0.137 0.000 1.103 288 M CB -1.179 31.396 32.600 -0.041 0.000 1.402 288 M HN 0.583 nan 8.290 nan 0.000 0.444 289 K N -0.297 120.030 120.400 -0.122 0.000 1.985 289 K HA -0.071 4.250 4.320 0.001 0.000 0.210 289 K C 1.903 178.411 176.600 -0.154 0.000 1.047 289 K CA 1.740 57.962 56.287 -0.108 0.000 0.932 289 K CB -1.286 31.169 32.500 -0.076 0.000 0.716 289 K HN 0.288 nan 8.250 nan 0.000 0.439 290 T N 1.855 116.305 114.554 -0.174 0.000 2.760 290 T HA -0.176 4.174 4.350 0.001 0.000 0.269 290 T C 2.001 176.524 174.700 -0.294 0.000 1.047 290 T CA 1.670 63.650 62.100 -0.201 0.000 1.139 290 T CB -0.259 68.493 68.868 -0.194 0.000 0.855 290 T HN 0.397 nan 8.240 nan 0.000 0.471 291 A N 1.136 123.689 122.820 -0.446 0.000 1.970 291 A HA 0.056 4.376 4.320 0.001 0.000 0.216 291 A C 2.177 179.448 177.584 -0.522 0.000 1.170 291 A CA 1.280 52.861 52.037 -0.761 0.000 0.645 291 A CB -0.421 17.790 19.000 -1.315 0.000 0.816 291 A HN 0.430 nan 8.150 nan 0.000 0.447 292 K N -0.298 119.926 120.400 -0.293 0.000 2.360 292 K HA -0.032 4.288 4.320 0.001 0.000 0.201 292 K C 1.180 177.706 176.600 -0.124 0.000 1.046 292 K CA 1.111 57.304 56.287 -0.157 0.000 0.945 292 K CB -0.116 32.332 32.500 -0.087 0.000 0.750 292 K HN 0.247 nan 8.250 nan 0.000 0.464 293 V N 0.256 120.086 119.914 -0.141 0.000 3.633 293 V HA 0.249 4.370 4.120 0.001 0.000 0.283 293 V C 0.060 176.053 176.094 -0.168 0.000 1.305 293 V CA 0.256 62.499 62.300 -0.095 0.000 1.153 293 V CB 0.084 31.894 31.823 -0.021 0.000 0.950 293 V HN 0.328 nan 8.190 nan 0.000 0.432 294 A N -0.008 122.704 122.820 -0.180 0.000 2.322 294 A HA 0.894 5.215 4.320 0.001 0.000 0.327 294 A C 0.485 178.045 177.584 -0.039 0.000 1.134 294 A CA -0.043 51.913 52.037 -0.135 0.000 0.831 294 A CB 1.150 20.074 19.000 -0.128 0.000 1.288 294 A HN 0.863 nan 8.150 nan 0.000 0.472 295 A N 0.293 123.129 122.820 0.027 0.000 2.614 295 A HA 0.300 4.620 4.320 0.001 0.000 0.231 295 A C 1.520 179.234 177.584 0.217 0.000 1.076 295 A CA 0.677 52.767 52.037 0.088 0.000 0.767 295 A CB -0.328 18.728 19.000 0.094 0.000 1.012 295 A HN 1.972 nan 8.150 nan 0.000 0.512 296 S N -0.151 115.653 115.700 0.173 0.000 2.481 296 S HA -0.083 4.387 4.470 0.001 0.000 0.231 296 S C 0.656 175.390 174.600 0.223 0.000 0.996 296 S CA 0.998 59.327 58.200 0.215 0.000 0.942 296 S CB -0.237 63.037 63.200 0.122 0.000 0.768 296 S HN 0.842 nan 8.310 nan 0.000 0.520 297 D N 1.191 121.712 120.400 0.202 0.000 2.388 297 D HA 0.024 4.664 4.640 0.001 0.000 0.221 297 D C 0.697 177.136 176.300 0.233 0.000 1.133 297 D CA -0.894 53.218 54.000 0.186 0.000 0.831 297 D CB -1.020 39.912 40.800 0.220 0.000 0.962 297 D HN 0.710 nan 8.370 nan 0.000 0.502 298 W N 2.584 123.984 121.300 0.167 0.000 2.293 298 W HA 0.285 4.945 4.660 0.001 0.000 0.342 298 W C -0.590 176.038 176.519 0.181 0.000 1.274 298 W CA -0.050 57.398 57.345 0.172 0.000 1.290 298 W CB -0.385 29.137 29.460 0.104 0.000 1.176 298 W HN -0.044 nan 8.180 nan 0.000 0.570 299 T N 1.383 116.083 114.554 0.244 0.000 2.916 299 T HA 0.706 5.056 4.350 0.001 0.000 0.292 299 T C -1.433 173.454 174.700 0.313 0.000 1.064 299 T CA -0.807 61.278 62.100 -0.026 0.000 1.011 299 T CB 2.580 71.330 68.868 -0.195 0.000 1.152 299 T HN 0.434 nan 8.240 nan 0.000 0.510 300 F N 1.103 121.071 119.950 0.030 0.000 2.507 300 F HA 0.764 5.291 4.527 0.001 0.000 0.325 300 F C -1.740 174.074 175.800 0.024 0.000 1.116 300 F CA -1.652 56.431 58.000 0.137 0.000 0.930 300 F CB 1.245 40.386 39.000 0.236 0.000 1.146 300 F HN 0.595 nan 8.300 nan 0.000 0.447 301 L N 5.950 126.687 121.223 -0.810 0.000 2.381 301 L HA 0.488 4.828 4.340 0.001 0.000 0.268 301 L C -1.415 174.972 176.870 -0.805 0.000 0.997 301 L CA -0.886 53.573 54.840 -0.636 0.000 0.818 301 L CB 2.121 44.040 42.059 -0.234 0.000 1.310 301 L HN 0.601 nan 8.230 nan 0.000 0.416 302 H N 1.498 120.243 119.070 -0.542 0.000 3.149 302 H HA 0.132 4.688 4.556 0.001 0.000 0.334 302 H C 0.341 175.595 175.328 -0.123 0.000 1.000 302 H CA -1.078 54.801 56.048 -0.281 0.000 1.415 302 H CB 1.906 31.593 29.762 -0.126 0.000 1.819 302 H HN 0.874 nan 8.280 nan 0.000 0.486 303 C N 3.858 123.305 119.300 0.245 0.000 2.419 303 C HA 0.261 4.722 4.460 0.001 0.000 0.283 303 C C 1.074 176.173 174.990 0.181 0.000 1.373 303 C CA 0.076 59.196 59.018 0.171 0.000 1.781 303 C CB -1.516 26.312 27.740 0.148 0.000 1.886 303 C HN 0.761 nan 8.230 nan 0.000 0.520 304 L N -1.588 119.800 121.223 0.275 0.000 0.584 304 L HA -0.075 4.266 4.340 0.001 0.000 0.356 304 L C -2.186 174.729 176.870 0.075 0.000 0.992 304 L CA -0.015 54.843 54.840 0.030 0.000 1.223 304 L CB -1.190 40.868 42.059 -0.002 0.000 0.009 304 L HN 0.140 nan 8.230 nan 0.000 0.091 305 P HA 0.130 nan 4.420 nan 0.000 0.271 305 P C -1.044 176.146 177.300 -0.183 0.000 1.218 305 P CA -0.183 62.878 63.100 -0.064 0.000 0.780 305 P CB 0.923 32.600 31.700 -0.039 0.000 0.901 306 R N 2.418 122.685 120.500 -0.388 0.000 2.536 306 R HA 0.432 4.772 4.340 0.001 0.000 0.279 306 R C -0.626 175.432 176.300 -0.402 0.000 1.001 306 R CA -0.366 55.350 56.100 -0.640 0.000 1.027 306 R CB 0.874 30.505 30.300 -1.115 0.000 1.096 306 R HN 0.489 nan 8.270 nan 0.000 0.502 307 K N 2.726 122.932 120.400 -0.323 0.000 2.435 307 K HA 0.369 4.690 4.320 0.001 0.000 0.251 307 K C -1.784 174.646 176.600 -0.284 0.000 0.954 307 K CA -2.014 54.106 56.287 -0.278 0.000 0.820 307 K CB 2.718 35.069 32.500 -0.249 0.000 1.292 307 K HN 0.312 nan 8.250 nan 0.000 0.436 308 P HA -0.192 nan 4.420 nan 0.000 0.217 308 P C 0.199 177.400 177.300 -0.166 0.000 1.148 308 P CA 1.482 64.478 63.100 -0.173 0.000 0.828 308 P CB 0.435 32.066 31.700 -0.114 0.000 0.783 309 E N 0.378 120.423 120.200 -0.258 0.000 2.110 309 E HA -0.182 4.168 4.350 0.001 0.000 0.193 309 E C 1.868 178.294 176.600 -0.289 0.000 0.988 309 E CA 1.356 57.569 56.400 -0.312 0.000 0.804 309 E CB -0.539 28.789 29.700 -0.619 0.000 0.745 309 E HN 0.451 nan 8.360 nan 0.000 0.458 310 E N -0.657 119.299 120.200 -0.406 0.000 2.230 310 E HA 0.119 4.469 4.350 0.001 0.000 0.192 310 E C -0.003 176.646 176.600 0.081 0.000 0.987 310 E CA 0.221 56.544 56.400 -0.128 0.000 0.841 310 E CB 0.789 30.333 29.700 -0.259 0.000 0.783 310 E HN 0.017 nan 8.360 nan 0.000 0.481 311 V N 1.247 121.165 119.914 0.006 0.000 3.098 311 V HA 0.212 4.332 4.120 0.001 0.000 0.294 311 V C -1.897 174.165 176.094 -0.054 0.000 1.351 311 V CA -0.979 61.313 62.300 -0.013 0.000 0.999 311 V CB 2.225 34.062 31.823 0.024 0.000 1.104 311 V HN 0.189 nan 8.190 nan 0.000 0.438 312 D N 2.507 122.879 120.400 -0.046 0.000 2.423 312 D HA 0.319 4.959 4.640 0.001 0.000 0.255 312 D C 0.416 176.744 176.300 0.047 0.000 1.174 312 D CA -0.224 53.770 54.000 -0.010 0.000 1.008 312 D CB 0.875 41.678 40.800 0.005 0.000 1.101 312 D HN 0.482 nan 8.370 nan 0.000 0.516 313 D N -0.970 119.496 120.400 0.109 0.000 2.264 313 D HA -0.116 4.525 4.640 0.001 0.000 0.208 313 D C 1.463 177.943 176.300 0.300 0.000 0.966 313 D CA 0.910 55.078 54.000 0.279 0.000 0.864 313 D CB 0.039 41.002 40.800 0.270 0.000 0.933 313 D HN 0.654 nan 8.370 nan 0.000 0.499 314 E N -0.201 120.095 120.200 0.161 0.000 2.072 314 E HA -0.096 4.254 4.350 0.001 0.000 0.190 314 E C 1.628 178.304 176.600 0.126 0.000 0.982 314 E CA 0.638 57.120 56.400 0.136 0.000 0.803 314 E CB 0.313 30.062 29.700 0.081 0.000 0.755 314 E HN 0.061 nan 8.360 nan 0.000 0.453 315 V N 0.505 120.452 119.914 0.055 0.000 2.878 315 V HA -0.099 4.021 4.120 0.001 0.000 0.250 315 V C 1.767 177.822 176.094 -0.064 0.000 1.075 315 V CA 0.840 63.134 62.300 -0.009 0.000 1.096 315 V CB -0.347 31.341 31.823 -0.225 0.000 0.724 315 V HN 0.296 nan 8.190 nan 0.000 0.467 316 F N 0.642 120.475 119.950 -0.194 0.000 2.113 316 F HA -0.131 4.396 4.527 0.001 0.000 0.297 316 F C 1.809 177.466 175.800 -0.238 0.000 1.103 316 F CA 1.608 59.474 58.000 -0.224 0.000 1.248 316 F CB -0.150 38.633 39.000 -0.363 0.000 0.999 316 F HN 0.223 nan 8.300 nan 0.000 0.475 317 Y N 0.131 120.485 120.300 0.090 0.000 2.493 317 Y HA 0.201 4.751 4.550 0.001 0.000 0.275 317 Y C 1.251 177.165 175.900 0.024 0.000 1.183 317 Y CA -0.192 57.927 58.100 0.032 0.000 1.258 317 Y CB -0.594 37.950 38.460 0.140 0.000 1.108 317 Y HN -0.058 nan 8.280 nan 0.000 0.521 318 S N 0.943 116.711 115.700 0.113 0.000 2.614 318 S HA 0.146 4.616 4.470 0.001 0.000 0.265 318 S C -1.490 173.113 174.600 0.005 0.000 1.303 318 S CA -1.224 57.023 58.200 0.079 0.000 1.000 318 S CB 1.098 64.358 63.200 0.100 0.000 0.935 318 S HN 0.086 nan 8.310 nan 0.000 0.551 319 P HA 0.041 nan 4.420 nan 0.000 0.242 319 P C 0.648 177.854 177.300 -0.157 0.000 1.197 319 P CA 0.336 63.401 63.100 -0.058 0.000 0.765 319 P CB 0.108 31.786 31.700 -0.037 0.000 0.936 320 R N -0.514 119.833 120.500 -0.255 0.000 2.280 320 R HA 0.147 4.487 4.340 0.001 0.000 0.195 320 R C 0.956 177.076 176.300 -0.300 0.000 0.935 320 R CA 0.186 55.989 56.100 -0.497 0.000 1.033 320 R CB -0.290 29.297 30.300 -1.188 0.000 0.964 320 R HN 0.110 nan 8.270 nan 0.000 0.489 321 S N 1.140 116.761 115.700 -0.131 0.000 2.474 321 S HA 0.241 4.711 4.470 0.001 0.000 0.276 321 S C 1.026 175.526 174.600 -0.167 0.000 1.227 321 S CA -0.418 57.760 58.200 -0.038 0.000 1.050 321 S CB 0.438 63.597 63.200 -0.069 0.000 0.939 321 S HN 0.183 nan 8.310 nan 0.000 0.490 322 L N 5.574 126.677 121.223 -0.200 0.000 2.667 322 L HA 0.136 4.476 4.340 0.001 0.000 0.232 322 L C 1.935 178.666 176.870 -0.232 0.000 1.138 322 L CA -0.089 54.624 54.840 -0.211 0.000 0.921 322 L CB -0.296 41.625 42.059 -0.231 0.000 1.180 322 L HN 0.513 nan 8.230 nan 0.000 0.487 323 V N 0.847 120.537 119.914 -0.375 0.000 2.252 323 V HA -0.388 3.732 4.120 0.001 0.000 0.255 323 V C 2.223 178.036 176.094 -0.469 0.000 1.071 323 V CA 2.583 64.562 62.300 -0.534 0.000 1.050 323 V CB -0.588 30.647 31.823 -0.980 0.000 0.654 323 V HN 0.362 nan 8.190 nan 0.000 0.448 324 F N -0.684 119.197 119.950 -0.115 0.000 2.163 324 F HA -0.015 4.512 4.527 0.001 0.000 0.297 324 F C 0.138 175.927 175.800 -0.017 0.000 1.094 324 F CA 1.149 59.118 58.000 -0.051 0.000 1.290 324 F CB -1.712 37.263 39.000 -0.042 0.000 1.017 324 F HN 0.292 nan 8.300 nan 0.000 0.483 325 P HA -0.198 nan 4.420 nan 0.000 0.218 325 P C 1.280 178.627 177.300 0.079 0.000 1.149 325 P CA 1.494 64.653 63.100 0.099 0.000 0.817 325 P CB -0.078 31.651 31.700 0.048 0.000 0.785 326 E N -0.091 120.119 120.200 0.016 0.000 2.106 326 E HA -0.174 4.176 4.350 0.001 0.000 0.192 326 E C 1.836 178.452 176.600 0.027 0.000 0.984 326 E CA 1.143 57.544 56.400 0.002 0.000 0.806 326 E CB -0.439 29.223 29.700 -0.063 0.000 0.750 326 E HN 0.069 nan 8.360 nan 0.000 0.458 327 A N 1.362 124.207 122.820 0.043 0.000 1.898 327 A HA -0.213 4.107 4.320 0.001 0.000 0.216 327 A C 2.097 179.720 177.584 0.064 0.000 1.181 327 A CA 1.536 53.611 52.037 0.063 0.000 0.620 327 A CB -0.581 18.494 19.000 0.124 0.000 0.819 327 A HN 0.455 nan 8.150 nan 0.000 0.442 328 E N 0.130 120.393 120.200 0.104 0.000 2.077 328 E HA -0.221 4.129 4.350 0.001 0.000 0.193 328 E C 1.145 177.807 176.600 0.104 0.000 0.989 328 E CA 1.260 57.723 56.400 0.104 0.000 0.800 328 E CB -0.184 29.636 29.700 0.200 0.000 0.746 328 E HN 0.524 nan 8.360 nan 0.000 0.452 329 N N 0.643 119.453 118.700 0.183 0.000 2.609 329 N HA -0.083 4.658 4.740 0.001 0.000 0.190 329 N C 1.382 176.948 175.510 0.093 0.000 1.157 329 N CA 0.353 53.547 53.050 0.241 0.000 0.918 329 N CB -0.073 38.535 38.487 0.201 0.000 0.978 329 N HN 0.151 nan 8.380 nan 0.000 0.448 330 R N 1.014 121.521 120.500 0.011 0.000 2.092 330 R HA -0.035 4.306 4.340 0.001 0.000 0.231 330 R C 2.030 178.283 176.300 -0.078 0.000 1.119 330 R CA 0.714 56.798 56.100 -0.026 0.000 0.970 330 R CB -0.280 30.006 30.300 -0.022 0.000 0.864 330 R HN 0.352 nan 8.270 nan 0.000 0.440 331 K N -0.192 120.088 120.400 -0.199 0.000 2.001 331 K HA -0.149 4.172 4.320 0.001 0.000 0.208 331 K C 1.971 178.335 176.600 -0.393 0.000 1.048 331 K CA 1.428 57.483 56.287 -0.387 0.000 0.932 331 K CB -0.156 31.941 32.500 -0.672 0.000 0.715 331 K HN 0.119 nan 8.250 nan 0.000 0.437 332 W N 0.931 122.243 121.300 0.021 0.000 2.388 332 W HA -0.144 4.516 4.660 0.001 0.000 0.294 332 W C 2.480 179.009 176.519 0.016 0.000 1.212 332 W CA 1.349 58.706 57.345 0.019 0.000 1.271 332 W CB -0.657 28.823 29.460 0.033 0.000 1.126 332 W HN 0.256 nan 8.180 nan 0.000 0.535 333 T N -1.220 113.440 114.554 0.176 0.000 2.770 333 T HA -0.187 4.163 4.350 0.001 0.000 0.263 333 T C 1.751 176.482 174.700 0.051 0.000 1.039 333 T CA 1.100 63.262 62.100 0.103 0.000 1.142 333 T CB -0.760 68.140 68.868 0.053 0.000 0.868 333 T HN -0.010 nan 8.240 nan 0.000 0.435 334 I N 1.330 121.912 120.570 0.021 0.000 2.423 334 I HA -0.011 4.160 4.170 0.001 0.000 0.254 334 I C 2.305 178.449 176.117 0.045 0.000 1.151 334 I CA 1.016 62.328 61.300 0.021 0.000 1.421 334 I CB -0.514 37.493 38.000 0.013 0.000 1.079 334 I HN 0.269 nan 8.210 nan 0.000 0.431 335 M N -0.556 119.067 119.600 0.037 0.000 2.132 335 M HA -0.121 4.359 4.480 0.001 0.000 0.263 335 M C 2.315 178.641 176.300 0.045 0.000 1.065 335 M CA 1.717 57.039 55.300 0.038 0.000 1.122 335 M CB -0.514 32.105 32.600 0.032 0.000 1.365 335 M HN 0.330 nan 8.290 nan 0.000 0.411 336 A N -0.117 122.742 122.820 0.066 0.000 1.933 336 A HA -0.090 4.230 4.320 0.001 0.000 0.218 336 A C 2.236 179.854 177.584 0.057 0.000 1.175 336 A CA 1.463 53.530 52.037 0.051 0.000 0.628 336 A CB -0.952 18.083 19.000 0.058 0.000 0.814 336 A HN 0.285 nan 8.150 nan 0.000 0.444 337 V N 0.008 119.953 119.914 0.053 0.000 2.261 337 V HA -0.312 3.809 4.120 0.001 0.000 0.246 337 V C 2.708 178.851 176.094 0.082 0.000 1.047 337 V CA 2.112 64.443 62.300 0.052 0.000 1.015 337 V CB -0.681 31.155 31.823 0.022 0.000 0.642 337 V HN 0.501 nan 8.190 nan 0.000 0.446 338 M N -0.495 119.162 119.600 0.094 0.000 2.080 338 M HA -0.148 4.332 4.480 0.001 0.000 0.260 338 M C 2.235 178.593 176.300 0.097 0.000 1.068 338 M CA 1.726 57.108 55.300 0.137 0.000 1.109 338 M CB -1.322 31.403 32.600 0.209 0.000 1.342 338 M HN 0.269 nan 8.290 nan 0.000 0.405 339 V N 0.556 120.499 119.914 0.049 0.000 2.358 339 V HA -0.239 3.882 4.120 0.001 0.000 0.246 339 V C 2.585 178.739 176.094 0.102 0.000 1.047 339 V CA 2.018 64.335 62.300 0.028 0.000 1.035 339 V CB -1.064 30.737 31.823 -0.037 0.000 0.658 339 V HN 0.608 nan 8.190 nan 0.000 0.452 340 S N 0.070 115.852 115.700 0.137 0.000 2.383 340 S HA -0.071 4.400 4.470 0.001 0.000 0.227 340 S C 1.885 176.578 174.600 0.155 0.000 1.026 340 S CA 1.294 59.616 58.200 0.203 0.000 0.981 340 S CB -0.512 62.854 63.200 0.277 0.000 0.818 340 S HN 0.522 nan 8.310 nan 0.000 0.472 341 L N -0.013 121.289 121.223 0.131 0.000 2.341 341 L HA 0.272 4.612 4.340 0.001 0.000 0.214 341 L C 1.787 178.716 176.870 0.099 0.000 1.115 341 L CA 0.664 55.574 54.840 0.117 0.000 0.820 341 L CB -0.300 41.828 42.059 0.115 0.000 0.944 341 L HN 0.318 nan 8.230 nan 0.000 0.452 342 L N -1.304 119.979 121.223 0.099 0.000 2.817 342 L HA 0.184 4.524 4.340 0.001 0.000 0.248 342 L C 0.757 177.670 176.870 0.071 0.000 1.133 342 L CA -0.012 54.881 54.840 0.088 0.000 0.935 342 L CB 0.442 42.565 42.059 0.107 0.000 1.266 342 L HN 0.245 nan 8.230 nan 0.000 0.535 343 T N -6.062 108.539 114.554 0.079 0.000 2.838 343 T HA 0.311 4.661 4.350 0.001 0.000 0.292 343 T C -0.080 174.679 174.700 0.098 0.000 1.113 343 T CA -0.650 61.498 62.100 0.080 0.000 1.008 343 T CB 2.147 71.061 68.868 0.078 0.000 1.259 343 T HN -0.159 nan 8.240 nan 0.000 0.520 344 D N -0.650 119.808 120.400 0.096 0.000 2.349 344 D HA 0.101 4.742 4.640 0.001 0.000 0.214 344 D C -0.026 176.330 176.300 0.093 0.000 1.063 344 D CA -0.015 54.030 54.000 0.075 0.000 0.847 344 D CB -0.004 40.823 40.800 0.044 0.000 0.933 344 D HN 0.538 nan 8.370 nan 0.000 0.513 345 Y N 2.045 122.351 120.300 0.011 0.000 2.712 345 Y HA -0.037 4.513 4.550 0.001 0.000 0.333 345 Y C 0.081 175.985 175.900 0.006 0.000 1.225 345 Y CA 0.384 58.481 58.100 -0.004 0.000 1.499 345 Y CB 0.470 38.916 38.460 -0.023 0.000 1.288 345 Y HN -0.307 nan 8.280 nan 0.000 0.575 346 S N 7.723 122.990 115.700 -0.722 0.000 2.503 346 S HA 0.427 4.897 4.470 0.001 0.000 0.301 346 S C -2.673 171.411 174.600 -0.859 0.000 1.087 346 S CA -1.431 56.456 58.200 -0.522 0.000 1.042 346 S CB 1.668 64.692 63.200 -0.294 0.000 1.043 346 S HN 0.511 nan 8.310 nan 0.000 0.489 347 P HA 0.113 nan 4.420 nan 0.000 0.265 347 P C 0.067 177.203 177.300 -0.272 0.000 1.187 347 P CA 0.192 62.960 63.100 -0.554 0.000 0.766 347 P CB 0.409 31.336 31.700 -1.288 0.000 0.820 348 Q N 1.079 120.850 119.800 -0.048 0.000 2.373 348 Q HA 0.092 4.433 4.340 0.001 0.000 0.210 348 Q C 0.681 176.778 176.000 0.162 0.000 0.913 348 Q CA -0.233 55.600 55.803 0.050 0.000 0.911 348 Q CB 0.074 28.856 28.738 0.073 0.000 1.040 348 Q HN 0.333 nan 8.270 nan 0.000 0.521 349 L N 1.808 123.163 121.223 0.221 0.000 2.482 349 L HA -0.041 4.299 4.340 0.001 0.000 0.273 349 L C 0.083 177.138 176.870 0.309 0.000 1.228 349 L CA 0.409 55.371 54.840 0.204 0.000 0.827 349 L CB 0.501 42.672 42.059 0.187 0.000 1.099 349 L HN 0.024 nan 8.230 nan 0.000 0.494 350 Q N 2.826 122.672 119.800 0.076 0.000 2.352 350 Q HA 0.071 4.411 4.340 0.001 0.000 0.260 350 Q C -0.445 175.396 176.000 -0.264 0.000 0.976 350 Q CA -0.007 55.773 55.803 -0.039 0.000 0.881 350 Q CB 0.483 29.150 28.738 -0.120 0.000 1.235 350 Q HN 0.451 nan 8.270 nan 0.000 0.419 351 K N 3.314 123.307 120.400 -0.677 0.000 2.484 351 K HA 0.061 4.381 4.320 0.001 0.000 0.280 351 K C -2.139 174.006 176.600 -0.759 0.000 1.013 351 K CA -0.879 54.564 56.287 -1.406 0.000 1.029 351 K CB 0.184 31.819 32.500 -1.441 0.000 0.902 351 K HN 0.262 nan 8.250 nan 0.000 0.481 352 P HA 0.058 nan 4.420 nan 0.000 0.275 352 P C -1.440 175.388 177.300 -0.788 0.000 1.266 352 P CA -0.416 62.293 63.100 -0.653 0.000 0.793 352 P CB 0.479 31.780 31.700 -0.665 0.000 1.074 353 K N 1.387 121.390 120.400 -0.661 0.000 2.264 353 K HA 0.340 4.660 4.320 0.001 0.000 0.277 353 K C -1.046 175.254 176.600 -0.500 0.000 1.067 353 K CA -0.222 55.787 56.287 -0.463 0.000 0.900 353 K CB -0.098 32.249 32.500 -0.255 0.000 1.124 353 K HN 0.248 nan 8.250 nan 0.000 0.469 354 F N 0.000 119.948 119.950 -0.003 0.000 2.286 354 F HA 0.000 4.527 4.527 0.001 0.000 0.279 354 F CA 0.000 58.044 58.000 0.073 0.000 1.383 354 F CB 0.000 39.079 39.000 0.132 0.000 1.145 354 F HN 0.000 nan 8.300 nan 0.000 0.574