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 3n5n_1_X DATA FIRST_RESID 68 DATA SEQUENCE SSYHLFRDVA EVTAFRGSLL SWYDQEKRDL PWRRRAEDEM DLDRRAYAVW DATA SEQUENCE VSEVMLQQTQ VATVINYYTG WMQKWPTLQD LASASLEEVN QLWAGLGYYS DATA SEQUENCE RGRRLQEGAR KVVEELGGHM PRTAETLQQL LPGVGRYTAG AIASIAFGQA DATA SEQUENCE TGVVDGNVAR VLCRVRAIGA DPSSTLVSQQ LWGLAQQLVD PARPGDFNQA DATA SEQUENCE AMELGATVCT PQRPLCSQCP VESLCRARQR VEQEQLLASG SLXXXXXVEE DATA SEQUENCE CAPNTGQCHL CLPPSEPWDQ TLGVVN 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 68 S HA 0.000 nan 4.470 nan 0.000 0.327 68 S C 0.000 174.670 174.600 0.117 0.000 1.055 68 S CA 0.000 58.266 58.200 0.110 0.000 1.107 68 S CB 0.000 63.241 63.200 0.068 0.000 0.593 69 S N -0.378 115.424 115.700 0.171 0.000 4.640 69 S HA 0.223 4.697 4.470 0.006 0.000 0.157 69 S C 1.096 175.735 174.600 0.065 0.000 0.963 69 S CA 0.653 58.915 58.200 0.103 0.000 1.235 69 S CB -0.892 62.362 63.200 0.091 0.000 1.848 69 S HN 1.092 nan 8.310 nan 0.000 0.751 70 Y N 2.555 122.760 120.300 -0.158 0.000 2.553 70 Y HA 0.367 4.921 4.550 0.006 0.000 0.303 70 Y C 1.096 176.742 175.900 -0.423 0.000 1.194 70 Y CA 0.523 58.443 58.100 -0.299 0.000 1.305 70 Y CB -0.402 37.867 38.460 -0.320 0.000 1.045 70 Y HN 0.486 nan 8.280 nan 0.000 0.514 71 H N -0.041 118.948 119.070 -0.136 0.000 2.672 71 H HA 0.381 4.941 4.556 0.006 0.000 0.277 71 H C -0.416 174.783 175.328 -0.215 0.000 1.074 71 H CA -0.106 55.804 56.048 -0.230 0.000 1.173 71 H CB 0.375 30.094 29.762 -0.072 0.000 1.558 71 H HN 0.245 nan 8.280 nan 0.000 0.539 72 L N -0.655 120.486 121.223 -0.136 0.000 2.256 72 L HA 0.398 4.742 4.340 0.006 0.000 0.261 72 L C -0.828 175.884 176.870 -0.263 0.000 1.022 72 L CA -1.141 53.640 54.840 -0.099 0.000 0.828 72 L CB 1.552 43.615 42.059 0.007 0.000 1.374 72 L HN 0.019 nan 8.230 nan 0.000 0.436 73 F N 0.251 120.163 119.950 -0.064 0.000 2.291 73 F HA 0.364 4.894 4.527 0.006 0.000 0.368 73 F C 1.232 177.009 175.800 -0.038 0.000 1.085 73 F CA -0.332 57.628 58.000 -0.067 0.000 1.165 73 F CB 0.982 39.922 39.000 -0.100 0.000 1.429 73 F HN 0.584 nan 8.300 nan 0.000 0.503 74 R N 1.073 121.615 120.500 0.070 0.000 2.090 74 R HA -0.026 4.317 4.340 0.006 0.000 0.228 74 R C 0.150 176.489 176.300 0.065 0.000 1.110 74 R CA 1.566 57.698 56.100 0.053 0.000 0.973 74 R CB -0.999 29.313 30.300 0.019 0.000 0.869 74 R HN 0.559 nan 8.270 nan 0.000 0.440 75 D N -0.965 119.485 120.400 0.083 0.000 2.217 75 D HA 0.310 4.954 4.640 0.006 0.000 0.243 75 D C 0.965 177.315 176.300 0.083 0.000 1.054 75 D CA -0.551 53.492 54.000 0.072 0.000 0.838 75 D CB 1.746 42.580 40.800 0.058 0.000 1.162 75 D HN -0.125 nan 8.370 nan 0.000 0.472 76 V N 2.133 122.078 119.914 0.052 0.000 2.324 76 V HA -0.307 3.817 4.120 0.006 0.000 0.250 76 V C 2.611 178.732 176.094 0.044 0.000 1.060 76 V CA 2.532 64.853 62.300 0.035 0.000 1.042 76 V CB -1.044 30.791 31.823 0.020 0.000 0.650 76 V HN 0.802 nan 8.190 nan 0.000 0.450 77 A N -0.362 122.489 122.820 0.051 0.000 1.917 77 A HA -0.332 3.991 4.320 0.006 0.000 0.219 77 A C 2.327 179.961 177.584 0.083 0.000 1.182 77 A CA 2.313 54.384 52.037 0.056 0.000 0.633 77 A CB -0.540 18.490 19.000 0.051 0.000 0.819 77 A HN 0.674 nan 8.150 nan 0.000 0.448 78 E N -0.426 119.843 120.200 0.115 0.000 2.072 78 E HA -0.098 4.256 4.350 0.006 0.000 0.190 78 E C 1.879 178.586 176.600 0.177 0.000 0.982 78 E CA 1.162 57.672 56.400 0.182 0.000 0.803 78 E CB -0.102 29.750 29.700 0.252 0.000 0.755 78 E HN 0.323 nan 8.360 nan 0.000 0.453 79 V N 0.935 120.897 119.914 0.081 0.000 2.287 79 V HA -0.283 3.840 4.120 0.006 0.000 0.248 79 V C 2.381 178.487 176.094 0.020 0.000 1.053 79 V CA 2.256 64.510 62.300 -0.078 0.000 1.027 79 V CB -0.829 30.918 31.823 -0.127 0.000 0.646 79 V HN 0.393 nan 8.190 nan 0.000 0.447 80 T N 0.349 114.925 114.554 0.037 0.000 2.720 80 T HA -0.199 4.155 4.350 0.006 0.000 0.268 80 T C 1.995 176.746 174.700 0.084 0.000 1.037 80 T CA 1.698 63.827 62.100 0.048 0.000 1.144 80 T CB -0.420 68.470 68.868 0.036 0.000 0.864 80 T HN 0.589 nan 8.240 nan 0.000 0.444 81 A N 0.484 123.368 122.820 0.106 0.000 1.929 81 A HA 0.068 4.392 4.320 0.006 0.000 0.216 81 A C 1.986 179.647 177.584 0.127 0.000 1.176 81 A CA 0.958 53.059 52.037 0.106 0.000 0.628 81 A CB -0.841 18.223 19.000 0.107 0.000 0.816 81 A HN 0.470 nan 8.150 nan 0.000 0.444 82 F N 0.627 120.597 119.950 0.033 0.000 2.075 82 F HA -0.148 4.382 4.527 0.005 0.000 0.297 82 F C 2.451 178.300 175.800 0.083 0.000 1.113 82 F CA 1.913 59.933 58.000 0.034 0.000 1.218 82 F CB -0.209 38.761 39.000 -0.050 0.000 0.984 82 F HN 0.102 nan 8.300 nan 0.000 0.472 83 R N -0.109 120.593 120.500 0.337 0.000 2.094 83 R HA -0.165 4.178 4.340 0.006 0.000 0.239 83 R C 2.559 178.959 176.300 0.166 0.000 1.137 83 R CA 1.519 57.804 56.100 0.308 0.000 0.943 83 R CB -1.414 28.985 30.300 0.165 0.000 0.850 83 R HN 0.486 nan 8.270 nan 0.000 0.433 84 G N -0.092 108.770 108.800 0.103 0.000 2.421 84 G HA2 -0.262 3.702 3.960 0.006 0.000 0.216 84 G HA3 -0.262 3.702 3.960 0.006 0.000 0.216 84 G C 1.457 176.388 174.900 0.051 0.000 1.171 84 G CA 0.998 46.142 45.100 0.073 0.000 0.775 84 G HN 0.257 nan 8.290 nan 0.000 0.543 85 S N 0.231 115.931 115.700 -0.000 0.000 2.348 85 S HA 0.003 4.477 4.470 0.006 0.000 0.221 85 S C 2.195 176.782 174.600 -0.023 0.000 1.033 85 S CA 0.710 58.891 58.200 -0.032 0.000 1.010 85 S CB -0.378 62.754 63.200 -0.114 0.000 0.891 85 S HN 0.270 nan 8.310 nan 0.000 0.442 86 L N 1.188 122.326 121.223 -0.142 0.000 1.989 86 L HA -0.138 4.205 4.340 0.006 0.000 0.211 86 L C 2.243 179.205 176.870 0.154 0.000 1.071 86 L CA 1.576 56.344 54.840 -0.119 0.000 0.749 86 L CB -0.477 41.384 42.059 -0.329 0.000 0.890 86 L HN 0.343 nan 8.230 nan 0.000 0.431 87 L N -0.595 120.704 121.223 0.128 0.000 2.046 87 L HA -0.226 4.117 4.340 0.006 0.000 0.208 87 L C 2.833 179.828 176.870 0.207 0.000 1.077 87 L CA 1.611 56.562 54.840 0.185 0.000 0.747 87 L CB -0.482 41.673 42.059 0.159 0.000 0.896 87 L HN 0.414 nan 8.230 nan 0.000 0.432 88 S N -1.210 114.585 115.700 0.158 0.000 2.387 88 S HA -0.247 4.227 4.470 0.006 0.000 0.226 88 S C 1.672 176.357 174.600 0.141 0.000 1.026 88 S CA 0.689 58.961 58.200 0.120 0.000 0.972 88 S CB -0.954 62.297 63.200 0.085 0.000 0.814 88 S HN 0.598 nan 8.310 nan 0.000 0.477 89 W N 1.613 122.914 121.300 0.002 0.000 2.355 89 W HA -0.162 4.501 4.660 0.005 0.000 0.309 89 W C 2.155 178.684 176.519 0.015 0.000 1.206 89 W CA 1.336 58.676 57.345 -0.009 0.000 1.284 89 W CB -0.767 28.674 29.460 -0.031 0.000 1.145 89 W HN 0.339 nan 8.180 nan 0.000 0.502 90 Y N 1.898 122.174 120.300 -0.040 0.000 2.181 90 Y HA -0.259 4.294 4.550 0.005 0.000 0.288 90 Y C 2.127 177.839 175.900 -0.313 0.000 1.146 90 Y CA 2.567 60.472 58.100 -0.325 0.000 1.164 90 Y CB -0.787 37.671 38.460 -0.003 0.000 0.982 90 Y HN -0.104 nan 8.280 nan 0.000 0.515 91 D N -0.224 120.085 120.400 -0.151 0.000 2.263 91 D HA -0.199 4.444 4.640 0.006 0.000 0.208 91 D C 1.887 178.012 176.300 -0.292 0.000 0.971 91 D CA 1.739 55.613 54.000 -0.210 0.000 0.867 91 D CB -0.247 40.528 40.800 -0.043 0.000 0.929 91 D HN 0.787 nan 8.370 nan 0.000 0.492 92 Q N -0.673 118.934 119.800 -0.322 0.000 2.378 92 Q HA 0.130 4.474 4.340 0.006 0.000 0.229 92 Q C 1.101 176.851 176.000 -0.416 0.000 0.882 92 Q CA 0.318 55.941 55.803 -0.301 0.000 0.936 92 Q CB 0.406 29.031 28.738 -0.188 0.000 1.092 92 Q HN -0.028 nan 8.270 nan 0.000 0.535 93 E N 1.803 121.598 120.200 -0.676 0.000 2.514 93 E HA 0.071 4.424 4.350 0.006 0.000 0.215 93 E C -0.195 175.983 176.600 -0.703 0.000 0.946 93 E CA 0.134 56.102 56.400 -0.721 0.000 1.038 93 E CB 0.524 29.627 29.700 -0.995 0.000 1.069 93 E HN 0.457 nan 8.360 nan 0.000 0.503 94 K N 1.809 121.706 120.400 -0.839 0.000 2.559 94 K HA 0.071 4.395 4.320 0.006 0.000 0.279 94 K C -0.169 176.177 176.600 -0.424 0.000 0.967 94 K CA 0.158 56.025 56.287 -0.699 0.000 1.000 94 K CB 0.487 32.301 32.500 -1.144 0.000 0.890 94 K HN -0.278 nan 8.250 nan 0.000 0.501 95 R N 1.377 121.710 120.500 -0.278 0.000 2.539 95 R HA 0.072 4.416 4.340 0.006 0.000 0.275 95 R C -0.665 175.479 176.300 -0.260 0.000 1.077 95 R CA -0.485 55.481 56.100 -0.223 0.000 1.097 95 R CB 0.342 30.553 30.300 -0.148 0.000 1.018 95 R HN 0.669 nan 8.270 nan 0.000 0.483 96 D N 1.894 122.150 120.400 -0.242 0.000 2.336 96 D HA 0.190 4.834 4.640 0.006 0.000 0.249 96 D C -0.968 175.135 176.300 -0.328 0.000 1.213 96 D CA -0.010 53.836 54.000 -0.256 0.000 0.870 96 D CB 0.354 41.036 40.800 -0.196 0.000 1.076 96 D HN 0.267 nan 8.370 nan 0.000 0.483 97 L N 5.438 126.374 121.223 -0.477 0.000 2.365 97 L HA 0.401 4.744 4.340 0.006 0.000 0.273 97 L C -1.491 174.910 176.870 -0.781 0.000 1.000 97 L CA -2.107 52.236 54.840 -0.828 0.000 0.819 97 L CB 2.170 43.424 42.059 -1.342 0.000 1.284 97 L HN 0.283 nan 8.230 nan 0.000 0.418 98 P HA -0.167 nan 4.420 nan 0.000 0.218 98 P C 1.078 178.282 177.300 -0.161 0.000 1.148 98 P CA 1.408 64.375 63.100 -0.222 0.000 0.822 98 P CB 0.007 31.764 31.700 0.094 0.000 0.784 99 W N -0.243 120.849 121.300 -0.347 0.000 2.436 99 W HA 0.117 4.781 4.660 0.006 0.000 0.284 99 W C 1.972 178.424 176.519 -0.112 0.000 1.225 99 W CA 0.242 57.368 57.345 -0.365 0.000 1.271 99 W CB -1.379 27.654 29.460 -0.711 0.000 1.114 99 W HN -0.238 nan 8.180 nan 0.000 0.559 100 R N 0.574 120.881 120.500 -0.322 0.000 2.092 100 R HA -0.066 4.277 4.340 0.006 0.000 0.231 100 R C 2.308 178.565 176.300 -0.070 0.000 1.119 100 R CA 1.583 57.605 56.100 -0.129 0.000 0.970 100 R CB -0.436 29.756 30.300 -0.181 0.000 0.864 100 R HN 0.092 nan 8.270 nan 0.000 0.440 101 R N 1.381 121.814 120.500 -0.113 0.000 2.062 101 R HA -0.085 4.258 4.340 0.006 0.000 0.231 101 R C 2.216 178.534 176.300 0.031 0.000 1.136 101 R CA 1.694 57.766 56.100 -0.047 0.000 0.948 101 R CB -0.438 29.823 30.300 -0.064 0.000 0.845 101 R HN 0.043 nan 8.270 nan 0.000 0.430 102 R N -0.188 120.364 120.500 0.087 0.000 2.096 102 R HA -0.169 4.175 4.340 0.006 0.000 0.240 102 R C 2.008 178.389 176.300 0.135 0.000 1.139 102 R CA 1.987 58.178 56.100 0.151 0.000 0.952 102 R CB -0.572 29.893 30.300 0.276 0.000 0.854 102 R HN 0.322 nan 8.270 nan 0.000 0.436 103 A N 1.649 124.550 122.820 0.135 0.000 1.883 103 A HA -0.253 4.070 4.320 0.006 0.000 0.217 103 A C 2.026 179.655 177.584 0.076 0.000 1.186 103 A CA 1.899 54.002 52.037 0.110 0.000 0.624 103 A CB -0.769 18.296 19.000 0.108 0.000 0.822 103 A HN 0.761 nan 8.150 nan 0.000 0.444 104 E N -0.893 119.342 120.200 0.059 0.000 2.204 104 E HA -0.208 4.146 4.350 0.006 0.000 0.194 104 E C 0.664 177.293 176.600 0.048 0.000 0.989 104 E CA 1.346 57.774 56.400 0.047 0.000 0.824 104 E CB -0.321 29.398 29.700 0.033 0.000 0.756 104 E HN 0.483 nan 8.360 nan 0.000 0.477 105 D N 0.825 121.257 120.400 0.053 0.000 2.305 105 D HA -0.023 4.621 4.640 0.006 0.000 0.206 105 D C 0.103 176.442 176.300 0.066 0.000 0.974 105 D CA 0.517 54.549 54.000 0.053 0.000 0.871 105 D CB 0.055 40.885 40.800 0.049 0.000 0.947 105 D HN 0.164 nan 8.370 nan 0.000 0.516 106 E N 0.278 120.528 120.200 0.082 0.000 2.290 106 E HA 0.103 4.456 4.350 0.006 0.000 0.277 106 E C 0.541 177.192 176.600 0.085 0.000 1.035 106 E CA 0.023 56.480 56.400 0.093 0.000 0.873 106 E CB 0.949 30.721 29.700 0.120 0.000 1.029 106 E HN -0.191 nan 8.360 nan 0.000 0.419 107 M N 2.512 122.161 119.600 0.081 0.000 2.492 107 M HA 0.117 4.600 4.480 0.006 0.000 0.255 107 M C -0.208 176.145 176.300 0.089 0.000 1.139 107 M CA 0.246 55.592 55.300 0.077 0.000 1.096 107 M CB 0.452 33.091 32.600 0.064 0.000 1.360 107 M HN 0.426 nan 8.290 nan 0.000 0.480 108 D N 0.622 121.079 120.400 0.096 0.000 2.339 108 D HA 0.054 4.698 4.640 0.006 0.000 0.241 108 D C 1.020 177.399 176.300 0.132 0.000 1.183 108 D CA 0.086 54.149 54.000 0.105 0.000 0.859 108 D CB 0.703 41.562 40.800 0.098 0.000 1.067 108 D HN 0.249 nan 8.370 nan 0.000 0.484 109 L N 2.952 124.268 121.223 0.155 0.000 2.081 109 L HA -0.191 4.152 4.340 0.006 0.000 0.212 109 L C 1.649 178.671 176.870 0.253 0.000 1.080 109 L CA 1.018 55.998 54.840 0.233 0.000 0.754 109 L CB -0.251 41.999 42.059 0.318 0.000 0.893 109 L HN 0.422 nan 8.230 nan 0.000 0.433 110 D N -0.012 120.496 120.400 0.181 0.000 2.144 110 D HA -0.121 4.523 4.640 0.006 0.000 0.200 110 D C 2.363 178.793 176.300 0.217 0.000 0.978 110 D CA 1.057 55.159 54.000 0.170 0.000 0.833 110 D CB -0.005 40.851 40.800 0.093 0.000 0.961 110 D HN 0.369 nan 8.370 nan 0.000 0.470 111 R N 0.430 121.047 120.500 0.195 0.000 2.093 111 R HA 0.043 4.386 4.340 0.006 0.000 0.224 111 R C 2.405 178.871 176.300 0.276 0.000 1.101 111 R CA 0.361 56.608 56.100 0.244 0.000 0.979 111 R CB -0.022 30.389 30.300 0.184 0.000 0.877 111 R HN 0.057 nan 8.270 nan 0.000 0.441 112 R N 1.015 121.629 120.500 0.190 0.000 2.073 112 R HA -0.098 4.245 4.340 0.006 0.000 0.234 112 R C 2.129 178.492 176.300 0.104 0.000 1.134 112 R CA 1.627 57.808 56.100 0.136 0.000 0.952 112 R CB -0.251 30.093 30.300 0.074 0.000 0.850 112 R HN 0.201 nan 8.270 nan 0.000 0.433 113 A N 0.167 123.024 122.820 0.062 0.000 1.933 113 A HA -0.222 4.102 4.320 0.006 0.000 0.218 113 A C 2.023 179.761 177.584 0.256 0.000 1.175 113 A CA 1.370 53.407 52.037 0.000 0.000 0.628 113 A CB -0.871 18.120 19.000 -0.014 0.000 0.814 113 A HN 0.659 nan 8.150 nan 0.000 0.444 114 Y N 0.718 121.166 120.300 0.246 0.000 2.181 114 Y HA -0.070 4.483 4.550 0.006 0.000 0.288 114 Y C 2.565 178.636 175.900 0.285 0.000 1.146 114 Y CA 1.202 59.504 58.100 0.336 0.000 1.164 114 Y CB -0.643 37.972 38.460 0.258 0.000 0.982 114 Y HN 0.289 nan 8.280 nan 0.000 0.515 115 A N -0.387 122.509 122.820 0.127 0.000 1.902 115 A HA -0.151 4.173 4.320 0.006 0.000 0.217 115 A C 2.312 179.990 177.584 0.156 0.000 1.181 115 A CA 2.159 54.267 52.037 0.118 0.000 0.623 115 A CB -1.302 17.861 19.000 0.272 0.000 0.818 115 A HN 0.363 nan 8.150 nan 0.000 0.443 116 V N -1.995 117.999 119.914 0.134 0.000 2.379 116 V HA -0.202 3.921 4.120 0.006 0.000 0.245 116 V C 2.203 178.365 176.094 0.114 0.000 1.044 116 V CA 1.588 63.945 62.300 0.096 0.000 1.036 116 V CB -0.943 30.902 31.823 0.036 0.000 0.664 116 V HN 0.862 nan 8.190 nan 0.000 0.453 117 W N 1.007 122.259 121.300 -0.080 0.000 2.335 117 W HA -0.195 4.468 4.660 0.006 0.000 0.311 117 W C 2.313 178.746 176.519 -0.144 0.000 1.213 117 W CA 1.961 59.257 57.345 -0.082 0.000 1.274 117 W CB -0.926 28.520 29.460 -0.022 0.000 1.148 117 W HN 0.117 nan 8.180 nan 0.000 0.498 118 V N 1.504 121.312 119.914 -0.176 0.000 2.295 118 V HA -0.342 3.782 4.120 0.006 0.000 0.246 118 V C 2.748 178.713 176.094 -0.215 0.000 1.049 118 V CA 2.784 64.855 62.300 -0.381 0.000 1.024 118 V CB -1.488 29.988 31.823 -0.578 0.000 0.648 118 V HN 0.350 nan 8.190 nan 0.000 0.447 119 S N -0.337 115.292 115.700 -0.117 0.000 2.370 119 S HA -0.242 4.232 4.470 0.006 0.000 0.226 119 S C 1.839 176.175 174.600 -0.441 0.000 1.033 119 S CA 1.441 59.345 58.200 -0.493 0.000 1.011 119 S CB -0.480 62.117 63.200 -1.004 0.000 0.852 119 S HN 0.595 nan 8.310 nan 0.000 0.457 120 E N 1.245 121.334 120.200 -0.186 0.000 2.077 120 E HA -0.050 4.304 4.350 0.006 0.000 0.193 120 E C 2.394 178.994 176.600 -0.001 0.000 0.989 120 E CA 1.163 57.540 56.400 -0.037 0.000 0.800 120 E CB -0.777 28.993 29.700 0.117 0.000 0.746 120 E HN 0.501 nan 8.360 nan 0.000 0.452 121 V N 1.267 121.199 119.914 0.031 0.000 2.427 121 V HA -0.232 3.891 4.120 0.006 0.000 0.248 121 V C 2.443 178.557 176.094 0.034 0.000 1.051 121 V CA 1.512 63.851 62.300 0.064 0.000 1.048 121 V CB -0.467 31.383 31.823 0.044 0.000 0.666 121 V HN 0.238 nan 8.190 nan 0.000 0.456 122 M N -0.736 118.804 119.600 -0.101 0.000 2.117 122 M HA -0.148 4.336 4.480 0.006 0.000 0.262 122 M C 2.128 178.283 176.300 -0.241 0.000 1.065 122 M CA 1.904 57.066 55.300 -0.231 0.000 1.114 122 M CB -0.413 31.971 32.600 -0.360 0.000 1.361 122 M HN 0.261 nan 8.290 nan 0.000 0.408 123 L N 0.287 121.351 121.223 -0.264 0.000 2.362 123 L HA -0.204 4.140 4.340 0.006 0.000 0.219 123 L C 2.745 179.541 176.870 -0.123 0.000 1.134 123 L CA 0.880 55.590 54.840 -0.217 0.000 0.807 123 L CB -0.684 41.230 42.059 -0.241 0.000 0.927 123 L HN 0.446 nan 8.230 nan 0.000 0.447 124 Q N 0.641 120.394 119.800 -0.080 0.000 2.050 124 Q HA -0.238 4.105 4.340 0.006 0.000 0.202 124 Q C 1.533 177.506 176.000 -0.046 0.000 0.980 124 Q CA 1.413 57.184 55.803 -0.053 0.000 0.840 124 Q CB -0.343 28.392 28.738 -0.004 0.000 0.898 124 Q HN 0.492 nan 8.270 nan 0.000 0.424 125 Q N 1.035 120.815 119.800 -0.034 0.000 2.201 125 Q HA 0.200 4.544 4.340 0.006 0.000 0.236 125 Q C -0.485 175.473 176.000 -0.071 0.000 0.857 125 Q CA 0.326 56.111 55.803 -0.031 0.000 1.025 125 Q CB 0.911 29.658 28.738 0.015 0.000 1.124 125 Q HN 0.258 nan 8.270 nan 0.000 0.473 126 T N -2.099 112.398 114.554 -0.095 0.000 2.957 126 T HA 0.499 4.852 4.350 0.006 0.000 0.336 126 T C -1.185 173.467 174.700 -0.080 0.000 1.462 126 T CA 0.411 62.446 62.100 -0.108 0.000 1.073 126 T CB 1.281 70.038 68.868 -0.185 0.000 1.319 126 T HN 0.400 nan 8.240 nan 0.000 0.485 127 Q N 2.617 122.390 119.800 -0.045 0.000 2.392 127 Q HA 0.467 4.811 4.340 0.006 0.000 0.262 127 Q C 1.678 177.692 176.000 0.024 0.000 1.003 127 Q CA 0.452 56.251 55.803 -0.007 0.000 0.888 127 Q CB 0.068 28.810 28.738 0.006 0.000 1.260 127 Q HN 0.907 nan 8.270 nan 0.000 0.435 128 V N 1.866 121.821 119.914 0.068 0.000 2.278 128 V HA -0.344 3.779 4.120 0.006 0.000 0.251 128 V C 2.769 178.967 176.094 0.172 0.000 1.062 128 V CA 2.857 65.254 62.300 0.162 0.000 1.038 128 V CB -1.265 30.671 31.823 0.190 0.000 0.646 128 V HN 1.073 nan 8.190 nan 0.000 0.447 129 A N 0.095 122.979 122.820 0.106 0.000 1.948 129 A HA -0.293 4.031 4.320 0.006 0.000 0.220 129 A C 2.492 180.141 177.584 0.109 0.000 1.177 129 A CA 2.885 54.976 52.037 0.090 0.000 0.636 129 A CB -0.850 18.183 19.000 0.055 0.000 0.815 129 A HN 0.671 nan 8.150 nan 0.000 0.449 130 T N -3.409 111.208 114.554 0.106 0.000 3.009 130 T HA 0.015 4.368 4.350 0.006 0.000 0.258 130 T C 1.651 176.485 174.700 0.224 0.000 1.063 130 T CA 1.155 63.346 62.100 0.151 0.000 1.139 130 T CB -0.442 68.493 68.868 0.112 0.000 0.890 130 T HN 0.062 nan 8.240 nan 0.000 0.471 131 V N 2.353 122.351 119.914 0.139 0.000 2.469 131 V HA -0.122 4.002 4.120 0.006 0.000 0.251 131 V C 2.681 178.979 176.094 0.340 0.000 1.064 131 V CA 1.192 63.570 62.300 0.130 0.000 1.066 131 V CB -0.778 30.991 31.823 -0.090 0.000 0.667 131 V HN 0.478 nan 8.190 nan 0.000 0.461 132 I N 0.985 121.779 120.570 0.373 0.000 2.118 132 I HA -0.258 3.916 4.170 0.006 0.000 0.241 132 I C 2.339 178.612 176.117 0.260 0.000 1.070 132 I CA 1.777 63.282 61.300 0.342 0.000 1.327 132 I CB -1.696 36.404 38.000 0.167 0.000 1.034 132 I HN 0.406 nan 8.210 nan 0.000 0.405 133 N N 0.592 119.392 118.700 0.166 0.000 2.069 133 N HA -0.228 4.516 4.740 0.006 0.000 0.191 133 N C 1.930 177.423 175.510 -0.028 0.000 1.031 133 N CA 1.660 54.711 53.050 0.002 0.000 0.852 133 N CB -0.747 37.642 38.487 -0.165 0.000 1.018 133 N HN 0.440 nan 8.380 nan 0.000 0.423 134 Y N -0.815 119.544 120.300 0.099 0.000 2.365 134 Y HA -0.025 4.528 4.550 0.005 0.000 0.293 134 Y C 2.256 178.263 175.900 0.178 0.000 1.119 134 Y CA 0.297 58.456 58.100 0.099 0.000 1.203 134 Y CB -0.607 37.849 38.460 -0.007 0.000 1.026 134 Y HN 0.076 nan 8.280 nan 0.000 0.549 135 Y N 0.817 121.262 120.300 0.241 0.000 2.114 135 Y HA -0.281 4.273 4.550 0.005 0.000 0.284 135 Y C 2.458 178.512 175.900 0.258 0.000 1.143 135 Y CA 2.248 60.474 58.100 0.210 0.000 1.135 135 Y CB -0.700 37.922 38.460 0.269 0.000 0.980 135 Y HN 0.009 nan 8.280 nan 0.000 0.499 136 T N -0.207 114.518 114.554 0.286 0.000 2.684 136 T HA -0.181 4.172 4.350 0.006 0.000 0.267 136 T C 1.964 176.700 174.700 0.059 0.000 1.036 136 T CA 1.626 63.818 62.100 0.153 0.000 1.148 136 T CB -1.054 67.916 68.868 0.169 0.000 0.863 136 T HN 0.614 nan 8.240 nan 0.000 0.436 137 G N 0.262 109.105 108.800 0.070 0.000 2.402 137 G HA2 -0.195 3.768 3.960 0.006 0.000 0.216 137 G HA3 -0.195 3.768 3.960 0.006 0.000 0.216 137 G C 1.429 176.340 174.900 0.018 0.000 1.162 137 G CA 0.498 45.606 45.100 0.013 0.000 0.777 137 G HN 0.511 nan 8.290 nan 0.000 0.539 138 W N 1.165 122.427 121.300 -0.064 0.000 2.332 138 W HA -0.125 4.538 4.660 0.005 0.000 0.321 138 W C 2.214 178.706 176.519 -0.044 0.000 1.219 138 W CA 1.613 58.953 57.345 -0.007 0.000 1.277 138 W CB -0.399 29.114 29.460 0.089 0.000 1.161 138 W HN 0.146 nan 8.180 nan 0.000 0.476 139 M N 0.825 120.554 119.600 0.215 0.000 2.267 139 M HA -0.221 4.263 4.480 0.006 0.000 0.263 139 M C 1.916 178.245 176.300 0.049 0.000 1.063 139 M CA 1.806 57.187 55.300 0.135 0.000 1.090 139 M CB -1.847 30.714 32.600 -0.065 0.000 1.392 139 M HN 0.153 nan 8.290 nan 0.000 0.422 140 Q N 0.967 120.750 119.800 -0.028 0.000 2.084 140 Q HA -0.151 4.193 4.340 0.006 0.000 0.202 140 Q C 2.015 177.915 176.000 -0.168 0.000 0.978 140 Q CA 1.947 57.707 55.803 -0.073 0.000 0.844 140 Q CB -0.162 28.526 28.738 -0.084 0.000 0.898 140 Q HN 0.525 nan 8.270 nan 0.000 0.426 141 K N -1.710 118.481 120.400 -0.348 0.000 2.137 141 K HA -0.026 4.297 4.320 0.006 0.000 0.202 141 K C -0.327 175.883 176.600 -0.650 0.000 1.052 141 K CA 0.591 56.481 56.287 -0.662 0.000 0.961 141 K CB 0.315 32.113 32.500 -1.169 0.000 0.741 141 K HN 0.190 nan 8.250 nan 0.000 0.452 142 W N 1.713 122.922 121.300 -0.151 0.000 2.291 142 W HA 0.273 4.936 4.660 0.005 0.000 0.288 142 W C -2.419 174.157 176.519 0.095 0.000 0.976 142 W CA -2.137 55.148 57.345 -0.100 0.000 1.744 142 W CB 1.060 30.381 29.460 -0.231 0.000 1.815 142 W HN 0.024 nan 8.180 nan 0.000 0.396 143 P HA -0.075 nan 4.420 nan 0.000 0.230 143 P C 0.764 178.222 177.300 0.263 0.000 1.158 143 P CA 1.504 64.765 63.100 0.267 0.000 0.769 143 P CB 0.536 32.321 31.700 0.142 0.000 0.807 144 T N -4.786 109.781 114.554 0.022 0.000 2.883 144 T HA 0.418 4.771 4.350 0.006 0.000 0.296 144 T C 1.107 175.315 174.700 -0.820 0.000 1.117 144 T CA -0.866 61.028 62.100 -0.343 0.000 1.006 144 T CB 1.019 69.811 68.868 -0.126 0.000 1.191 144 T HN -0.230 nan 8.240 nan 0.000 0.508 145 L N 0.355 121.025 121.223 -0.923 0.000 2.013 145 L HA -0.222 4.121 4.340 0.006 0.000 0.212 145 L C 2.972 179.673 176.870 -0.283 0.000 1.073 145 L CA 1.689 56.181 54.840 -0.579 0.000 0.753 145 L CB -0.689 41.260 42.059 -0.183 0.000 0.890 145 L HN 0.712 nan 8.230 nan 0.000 0.432 146 Q N -0.036 119.656 119.800 -0.181 0.000 2.030 146 Q HA -0.224 4.120 4.340 0.006 0.000 0.204 146 Q C 1.965 177.903 176.000 -0.103 0.000 0.986 146 Q CA 1.884 57.627 55.803 -0.100 0.000 0.843 146 Q CB -0.418 28.289 28.738 -0.051 0.000 0.904 146 Q HN 0.448 nan 8.270 nan 0.000 0.420 147 D N -0.155 120.196 120.400 -0.081 0.000 2.104 147 D HA -0.167 4.476 4.640 0.006 0.000 0.194 147 D C 1.871 178.080 176.300 -0.151 0.000 0.994 147 D CA 0.990 54.999 54.000 0.015 0.000 0.830 147 D CB -0.204 40.698 40.800 0.171 0.000 0.959 147 D HN 0.148 nan 8.370 nan 0.000 0.452 148 L N 1.067 122.109 121.223 -0.302 0.000 2.093 148 L HA -0.033 4.310 4.340 0.006 0.000 0.208 148 L C 2.208 178.800 176.870 -0.463 0.000 1.085 148 L CA 1.556 56.013 54.840 -0.639 0.000 0.755 148 L CB -0.661 41.211 42.059 -0.312 0.000 0.904 148 L HN -0.054 nan 8.230 nan 0.000 0.435 149 A N -0.890 121.775 122.820 -0.258 0.000 1.986 149 A HA -0.206 4.118 4.320 0.006 0.000 0.220 149 A C 2.198 179.685 177.584 -0.161 0.000 1.171 149 A CA 1.957 53.892 52.037 -0.171 0.000 0.640 149 A CB -0.918 18.024 19.000 -0.097 0.000 0.811 149 A HN 0.651 nan 8.150 nan 0.000 0.451 150 S N -1.230 114.377 115.700 -0.155 0.000 2.572 150 S HA 0.633 5.106 4.470 0.006 0.000 0.228 150 S C 0.647 175.186 174.600 -0.103 0.000 0.963 150 S CA 0.117 58.257 58.200 -0.101 0.000 0.939 150 S CB -0.348 62.824 63.200 -0.046 0.000 0.804 150 S HN 0.776 nan 8.310 nan 0.000 0.480 151 A N 2.307 124.992 122.820 -0.225 0.000 2.332 151 A HA 0.675 4.998 4.320 0.006 0.000 0.258 151 A C 0.680 178.181 177.584 -0.139 0.000 1.087 151 A CA -0.323 51.609 52.037 -0.175 0.000 0.802 151 A CB 0.295 18.941 19.000 -0.589 0.000 1.042 151 A HN 0.638 nan 8.150 nan 0.000 0.489 152 S N 1.466 117.142 115.700 -0.041 0.000 2.652 152 S HA 0.353 4.827 4.470 0.006 0.000 0.270 152 S C 1.317 175.887 174.600 -0.050 0.000 1.243 152 S CA -0.201 57.978 58.200 -0.036 0.000 0.999 152 S CB 0.621 63.825 63.200 0.007 0.000 0.973 152 S HN 1.179 nan 8.310 nan 0.000 0.544 153 L N -0.455 120.741 121.223 -0.044 0.000 2.079 153 L HA -0.046 4.298 4.340 0.006 0.000 0.210 153 L C 1.902 178.775 176.870 0.005 0.000 1.081 153 L CA 1.942 56.759 54.840 -0.039 0.000 0.752 153 L CB -2.746 39.294 42.059 -0.031 0.000 0.896 153 L HN 0.683 nan 8.230 nan 0.000 0.433 154 E N 0.513 120.727 120.200 0.024 0.000 2.077 154 E HA -0.194 4.159 4.350 0.006 0.000 0.193 154 E C 2.156 178.810 176.600 0.091 0.000 0.989 154 E CA 1.395 57.826 56.400 0.052 0.000 0.800 154 E CB -0.425 29.301 29.700 0.042 0.000 0.746 154 E HN 0.729 nan 8.360 nan 0.000 0.452 155 E N -0.034 120.232 120.200 0.110 0.000 2.077 155 E HA -0.146 4.207 4.350 0.006 0.000 0.193 155 E C 2.287 179.064 176.600 0.294 0.000 0.989 155 E CA 1.342 57.865 56.400 0.204 0.000 0.800 155 E CB -0.202 29.683 29.700 0.308 0.000 0.746 155 E HN 0.193 nan 8.360 nan 0.000 0.452 156 V N 2.066 122.084 119.914 0.174 0.000 2.295 156 V HA -0.289 3.834 4.120 0.006 0.000 0.246 156 V C 1.854 178.125 176.094 0.295 0.000 1.049 156 V CA 1.836 64.235 62.300 0.164 0.000 1.024 156 V CB -0.588 31.210 31.823 -0.042 0.000 0.648 156 V HN 0.275 nan 8.190 nan 0.000 0.447 157 N N 0.242 119.058 118.700 0.194 0.000 2.061 157 N HA -0.227 4.516 4.740 0.006 0.000 0.193 157 N C 1.909 177.585 175.510 0.276 0.000 1.030 157 N CA 1.726 54.910 53.050 0.222 0.000 0.856 157 N CB -0.480 38.087 38.487 0.132 0.000 1.023 157 N HN 0.610 nan 8.380 nan 0.000 0.424 158 Q N -0.075 119.858 119.800 0.221 0.000 2.061 158 Q HA -0.051 4.292 4.340 0.006 0.000 0.204 158 Q C 1.726 177.884 176.000 0.264 0.000 0.984 158 Q CA 0.807 56.730 55.803 0.199 0.000 0.846 158 Q CB -0.082 28.736 28.738 0.134 0.000 0.902 158 Q HN 0.276 nan 8.270 nan 0.000 0.421 159 L N -0.662 120.761 121.223 0.333 0.000 2.376 159 L HA -0.123 4.220 4.340 0.006 0.000 0.219 159 L C 1.774 179.011 176.870 0.611 0.000 1.133 159 L CA 1.193 56.286 54.840 0.422 0.000 0.816 159 L CB -0.863 41.429 42.059 0.390 0.000 0.933 159 L HN 0.564 nan 8.230 nan 0.000 0.449 160 W N 0.974 122.486 121.300 0.353 0.000 2.640 160 W HA 0.140 4.802 4.660 0.004 0.000 0.268 160 W C 0.976 177.549 176.519 0.090 0.000 1.263 160 W CA 0.270 57.756 57.345 0.235 0.000 1.344 160 W CB 0.405 29.985 29.460 0.199 0.000 1.093 160 W HN 0.019 nan 8.180 nan 0.000 0.603 161 A N 1.101 124.081 122.820 0.266 0.000 2.583 161 A HA 0.255 4.579 4.320 0.006 0.000 0.249 161 A C 1.233 178.834 177.584 0.028 0.000 1.035 161 A CA 1.716 53.844 52.037 0.152 0.000 0.777 161 A CB -0.813 18.295 19.000 0.180 0.000 0.942 161 A HN 1.019 nan 8.150 nan 0.000 0.516 162 G N 0.979 109.726 108.800 -0.088 0.000 2.176 162 G HA2 -0.155 3.809 3.960 0.006 0.000 0.232 162 G HA3 -0.155 3.809 3.960 0.006 0.000 0.232 162 G C 0.368 174.960 174.900 -0.513 0.000 0.986 162 G CA 0.295 45.291 45.100 -0.174 0.000 0.643 162 G HN 0.893 nan 8.290 nan 0.000 0.522 163 L N 1.081 121.855 121.223 -0.749 0.000 2.607 163 L HA 0.549 4.893 4.340 0.006 0.000 0.228 163 L C 1.828 178.427 176.870 -0.451 0.000 1.123 163 L CA 1.604 55.892 54.840 -0.920 0.000 0.890 163 L CB -0.618 40.346 42.059 -1.826 0.000 1.103 163 L HN 1.518 nan 8.230 nan 0.000 0.468 164 G N -1.770 106.916 108.800 -0.190 0.000 2.475 164 G HA2 -0.212 3.751 3.960 0.006 0.000 0.223 164 G HA3 -0.212 3.751 3.960 0.006 0.000 0.223 164 G C 0.193 175.201 174.900 0.180 0.000 1.201 164 G CA -0.130 44.972 45.100 0.004 0.000 0.962 164 G HN 0.336 nan 8.290 nan 0.000 0.586 165 Y N -0.090 120.316 120.300 0.178 0.000 2.804 165 Y HA 0.472 5.025 4.550 0.006 0.000 0.338 165 Y C 2.232 178.293 175.900 0.268 0.000 1.252 165 Y CA 1.435 59.639 58.100 0.173 0.000 1.576 165 Y CB -1.533 36.989 38.460 0.102 0.000 1.223 165 Y HN 2.174 nan 8.280 nan 0.000 0.536 166 Y N 1.653 122.053 120.300 0.166 0.000 2.293 166 Y HA -0.075 4.478 4.550 0.006 0.000 0.291 166 Y C 2.545 178.295 175.900 -0.250 0.000 1.137 166 Y CA 2.164 60.266 58.100 0.003 0.000 1.202 166 Y CB -1.166 37.328 38.460 0.057 0.000 0.990 166 Y HN 1.133 nan 8.280 nan 0.000 0.537 167 S N 0.512 116.140 115.700 -0.120 0.000 2.419 167 S HA -0.150 4.324 4.470 0.006 0.000 0.235 167 S C 2.131 176.603 174.600 -0.212 0.000 1.019 167 S CA 1.821 59.936 58.200 -0.140 0.000 0.982 167 S CB -0.984 62.179 63.200 -0.061 0.000 0.789 167 S HN 0.973 nan 8.310 nan 0.000 0.490 168 R N 1.309 121.676 120.500 -0.220 0.000 2.092 168 R HA 0.237 4.581 4.340 0.006 0.000 0.231 168 R C 2.628 178.578 176.300 -0.585 0.000 1.119 168 R CA 1.650 57.611 56.100 -0.233 0.000 0.970 168 R CB -2.051 28.241 30.300 -0.013 0.000 0.864 168 R HN 0.633 nan 8.270 nan 0.000 0.440 169 G N -0.093 107.987 108.800 -1.200 0.000 2.394 169 G HA2 -0.047 3.917 3.960 0.006 0.000 0.214 169 G HA3 -0.047 3.917 3.960 0.006 0.000 0.214 169 G C 2.071 176.585 174.900 -0.643 0.000 1.176 169 G CA 1.665 45.825 45.100 -1.567 0.000 0.786 169 G HN 0.776 nan 8.290 nan 0.000 0.533 170 R N 0.724 120.951 120.500 -0.455 0.000 2.081 170 R HA 0.031 4.374 4.340 0.006 0.000 0.235 170 R C 2.407 178.592 176.300 -0.191 0.000 1.131 170 R CA 2.003 57.958 56.100 -0.243 0.000 0.960 170 R CB -1.007 29.191 30.300 -0.169 0.000 0.856 170 R HN 0.534 nan 8.270 nan 0.000 0.436 171 R N -0.127 120.258 120.500 -0.191 0.000 2.148 171 R HA -0.006 4.337 4.340 0.006 0.000 0.227 171 R C 2.188 178.437 176.300 -0.085 0.000 1.103 171 R CA 1.498 57.538 56.100 -0.100 0.000 0.983 171 R CB -0.380 29.886 30.300 -0.057 0.000 0.874 171 R HN 0.407 nan 8.270 nan 0.000 0.451 172 L N 1.062 122.160 121.223 -0.208 0.000 2.044 172 L HA -0.110 4.233 4.340 0.006 0.000 0.205 172 L C 2.388 179.095 176.870 -0.272 0.000 1.075 172 L CA 1.949 56.603 54.840 -0.308 0.000 0.747 172 L CB -0.784 41.004 42.059 -0.452 0.000 0.903 172 L HN 0.349 nan 8.230 nan 0.000 0.435 173 Q N -0.168 119.520 119.800 -0.187 0.000 2.084 173 Q HA -0.263 4.081 4.340 0.006 0.000 0.202 173 Q C 1.981 177.908 176.000 -0.121 0.000 0.978 173 Q CA 2.046 57.746 55.803 -0.171 0.000 0.844 173 Q CB -0.242 28.369 28.738 -0.212 0.000 0.898 173 Q HN 0.825 nan 8.270 nan 0.000 0.426 174 E N -0.978 119.173 120.200 -0.082 0.000 2.204 174 E HA -0.113 4.241 4.350 0.006 0.000 0.194 174 E C 1.872 178.496 176.600 0.041 0.000 0.989 174 E CA 1.038 57.421 56.400 -0.028 0.000 0.824 174 E CB -0.387 29.300 29.700 -0.022 0.000 0.756 174 E HN 0.421 nan 8.360 nan 0.000 0.477 175 G N 1.522 110.377 108.800 0.090 0.000 2.421 175 G HA2 -0.244 3.720 3.960 0.006 0.000 0.216 175 G HA3 -0.244 3.720 3.960 0.006 0.000 0.216 175 G C 1.796 176.879 174.900 0.305 0.000 1.171 175 G CA 1.105 46.392 45.100 0.311 0.000 0.775 175 G HN 0.437 nan 8.290 nan 0.000 0.543 176 A N 0.102 122.972 122.820 0.082 0.000 1.933 176 A HA -0.045 4.279 4.320 0.006 0.000 0.218 176 A C 2.469 180.087 177.584 0.057 0.000 1.175 176 A CA 2.271 54.353 52.037 0.075 0.000 0.628 176 A CB -0.552 18.411 19.000 -0.062 0.000 0.814 176 A HN 0.320 nan 8.150 nan 0.000 0.444 177 R N 0.119 120.626 120.500 0.012 0.000 2.075 177 R HA -0.073 4.271 4.340 0.006 0.000 0.232 177 R C 2.317 178.638 176.300 0.035 0.000 1.126 177 R CA 1.996 58.094 56.100 -0.002 0.000 0.963 177 R CB -0.921 29.360 30.300 -0.031 0.000 0.858 177 R HN 0.762 nan 8.270 nan 0.000 0.435 178 K N -0.112 120.327 120.400 0.066 0.000 2.057 178 K HA -0.068 4.256 4.320 0.006 0.000 0.207 178 K C 2.013 178.665 176.600 0.087 0.000 1.049 178 K CA 1.837 58.167 56.287 0.072 0.000 0.931 178 K CB -0.336 32.216 32.500 0.087 0.000 0.714 178 K HN 0.283 nan 8.250 nan 0.000 0.440 179 V N 0.845 120.838 119.914 0.131 0.000 2.490 179 V HA -0.211 3.912 4.120 0.006 0.000 0.250 179 V C 2.229 178.379 176.094 0.094 0.000 1.061 179 V CA 1.432 63.813 62.300 0.135 0.000 1.064 179 V CB -0.003 31.946 31.823 0.209 0.000 0.670 179 V HN 0.186 nan 8.190 nan 0.000 0.461 180 V N -0.500 119.454 119.914 0.067 0.000 2.446 180 V HA -0.120 4.004 4.120 0.006 0.000 0.244 180 V C 2.200 178.313 176.094 0.032 0.000 1.039 180 V CA 1.598 63.923 62.300 0.041 0.000 1.045 180 V CB -0.390 31.442 31.823 0.014 0.000 0.681 180 V HN 0.573 nan 8.190 nan 0.000 0.459 181 E N -0.339 119.878 120.200 0.029 0.000 2.318 181 E HA -0.046 4.307 4.350 0.006 0.000 0.193 181 E C 1.713 178.326 176.600 0.022 0.000 0.998 181 E CA 0.664 57.076 56.400 0.020 0.000 0.859 181 E CB 0.210 29.917 29.700 0.012 0.000 0.812 181 E HN 0.660 nan 8.360 nan 0.000 0.492 182 E N -0.302 119.917 120.200 0.031 0.000 2.485 182 E HA 0.147 4.500 4.350 0.006 0.000 0.213 182 E C 0.943 177.562 176.600 0.030 0.000 0.923 182 E CA 0.068 56.484 56.400 0.027 0.000 1.054 182 E CB 0.789 30.505 29.700 0.026 0.000 1.077 182 E HN 0.100 nan 8.360 nan 0.000 0.509 183 L N -0.128 121.123 121.223 0.047 0.000 3.122 183 L HA 0.371 4.714 4.340 0.006 0.000 0.274 183 L C 0.904 177.815 176.870 0.069 0.000 1.222 183 L CA -0.017 54.857 54.840 0.057 0.000 1.028 183 L CB 0.769 42.878 42.059 0.084 0.000 1.386 183 L HN 0.191 nan 8.230 nan 0.000 0.578 184 G N 0.656 109.487 108.800 0.052 0.000 2.203 184 G HA2 -0.272 3.692 3.960 0.006 0.000 0.263 184 G HA3 -0.272 3.692 3.960 0.006 0.000 0.263 184 G C 1.066 176.016 174.900 0.084 0.000 1.012 184 G CA 0.511 45.642 45.100 0.052 0.000 0.749 184 G HN 0.732 nan 8.290 nan 0.000 0.512 185 G N -1.773 107.083 108.800 0.093 0.000 2.184 185 G HA2 -0.242 3.722 3.960 0.006 0.000 0.264 185 G HA3 -0.242 3.722 3.960 0.006 0.000 0.264 185 G C 0.188 175.172 174.900 0.139 0.000 0.975 185 G CA 1.322 46.480 45.100 0.097 0.000 0.642 185 G HN 1.938 nan 8.290 nan 0.000 0.536 186 H N 0.691 119.792 119.070 0.051 0.000 2.517 186 H HA 0.656 5.216 4.556 0.006 0.000 0.317 186 H C 0.829 176.196 175.328 0.066 0.000 1.080 186 H CA -0.950 55.128 56.048 0.050 0.000 1.301 186 H CB 0.355 30.124 29.762 0.012 0.000 1.425 186 H HN 0.068 nan 8.280 nan 0.000 0.471 187 M N 6.885 126.401 119.600 -0.140 0.000 2.188 187 M HA 0.175 4.658 4.480 0.006 0.000 0.354 187 M C -2.239 174.002 176.300 -0.098 0.000 1.342 187 M CA -2.118 53.176 55.300 -0.010 0.000 1.117 187 M CB 0.533 33.229 32.600 0.160 0.000 1.670 187 M HN 0.556 nan 8.290 nan 0.000 0.466 188 P HA 0.089 nan 4.420 nan 0.000 0.268 188 P C 0.328 177.545 177.300 -0.137 0.000 1.205 188 P CA -0.097 63.008 63.100 0.008 0.000 0.771 188 P CB 0.470 32.172 31.700 0.003 0.000 0.858 189 R N 0.475 120.817 120.500 -0.263 0.000 2.310 189 R HA 0.107 4.451 4.340 0.006 0.000 0.202 189 R C 0.701 176.875 176.300 -0.210 0.000 0.933 189 R CA 0.546 56.279 56.100 -0.612 0.000 1.054 189 R CB -0.684 29.275 30.300 -0.568 0.000 0.985 189 R HN 0.580 nan 8.270 nan 0.000 0.489 190 T N -5.017 109.508 114.554 -0.048 0.000 2.916 190 T HA 0.597 4.950 4.350 0.006 0.000 0.292 190 T C 1.114 175.835 174.700 0.035 0.000 1.055 190 T CA -0.322 61.789 62.100 0.019 0.000 1.009 190 T CB 2.311 71.174 68.868 -0.009 0.000 1.118 190 T HN -0.078 nan 8.240 nan 0.000 0.497 191 A N 1.151 123.994 122.820 0.038 0.000 1.908 191 A HA -0.123 4.201 4.320 0.006 0.000 0.218 191 A C 2.170 179.744 177.584 -0.016 0.000 1.181 191 A CA 2.124 54.169 52.037 0.013 0.000 0.627 191 A CB -1.123 17.887 19.000 0.017 0.000 0.818 191 A HN 1.067 nan 8.150 nan 0.000 0.445 192 E N -1.440 118.749 120.200 -0.018 0.000 2.047 192 E HA -0.139 4.214 4.350 0.006 0.000 0.191 192 E C 1.848 178.428 176.600 -0.034 0.000 0.987 192 E CA 1.660 58.041 56.400 -0.032 0.000 0.799 192 E CB -0.911 28.770 29.700 -0.030 0.000 0.752 192 E HN 0.305 nan 8.360 nan 0.000 0.449 193 T N 0.810 115.347 114.554 -0.028 0.000 2.720 193 T HA -0.079 4.274 4.350 0.006 0.000 0.268 193 T C 1.709 176.386 174.700 -0.040 0.000 1.037 193 T CA 1.361 63.444 62.100 -0.029 0.000 1.144 193 T CB -0.249 68.604 68.868 -0.026 0.000 0.864 193 T HN 0.148 nan 8.240 nan 0.000 0.444 194 L N 0.548 121.744 121.223 -0.045 0.000 2.141 194 L HA -0.092 4.251 4.340 0.006 0.000 0.209 194 L C 2.756 179.561 176.870 -0.107 0.000 1.094 194 L CA 1.311 56.099 54.840 -0.087 0.000 0.763 194 L CB -0.397 41.612 42.059 -0.082 0.000 0.908 194 L HN 0.342 nan 8.230 nan 0.000 0.437 195 Q N -0.273 119.482 119.800 -0.075 0.000 2.137 195 Q HA -0.204 4.140 4.340 0.006 0.000 0.198 195 Q C 2.165 178.134 176.000 -0.052 0.000 0.960 195 Q CA 1.138 56.901 55.803 -0.066 0.000 0.847 195 Q CB 0.142 28.844 28.738 -0.059 0.000 0.915 195 Q HN 0.497 nan 8.270 nan 0.000 0.448 196 Q N -0.346 119.427 119.800 -0.045 0.000 2.172 196 Q HA -0.057 4.286 4.340 0.006 0.000 0.200 196 Q C 1.769 177.752 176.000 -0.028 0.000 0.964 196 Q CA 1.024 56.807 55.803 -0.034 0.000 0.855 196 Q CB 0.292 29.012 28.738 -0.029 0.000 0.918 196 Q HN 0.398 nan 8.270 nan 0.000 0.444 197 L N -0.559 120.643 121.223 -0.036 0.000 2.425 197 L HA 0.171 4.514 4.340 0.006 0.000 0.215 197 L C 0.290 177.150 176.870 -0.018 0.000 1.065 197 L CA -0.067 54.759 54.840 -0.022 0.000 0.842 197 L CB 0.436 42.485 42.059 -0.017 0.000 1.033 197 L HN 0.072 nan 8.230 nan 0.000 0.474 198 L N 2.515 123.703 121.223 -0.058 0.000 2.276 198 L HA 0.322 4.666 4.340 0.006 0.000 0.286 198 L C -2.118 174.767 176.870 0.024 0.000 1.061 198 L CA -1.966 52.849 54.840 -0.042 0.000 0.807 198 L CB 0.609 42.505 42.059 -0.272 0.000 1.177 198 L HN -0.156 nan 8.230 nan 0.000 0.429 199 P HA 0.049 nan 4.420 nan 0.000 0.268 199 P C 0.829 178.194 177.300 0.109 0.000 1.204 199 P CA 0.483 63.633 63.100 0.083 0.000 0.768 199 P CB 1.186 32.937 31.700 0.085 0.000 0.842 200 G N 1.752 110.594 108.800 0.070 0.000 2.212 200 G HA2 -0.236 3.727 3.960 0.006 0.000 0.266 200 G HA3 -0.236 3.727 3.960 0.006 0.000 0.266 200 G C 0.054 175.007 174.900 0.089 0.000 0.978 200 G CA 0.047 45.195 45.100 0.080 0.000 0.632 200 G HN 0.553 nan 8.290 nan 0.000 0.537 201 V N 2.101 122.049 119.914 0.057 0.000 2.356 201 V HA 0.591 4.714 4.120 0.006 0.000 0.258 201 V C 1.393 177.488 176.094 0.002 0.000 1.065 201 V CA 0.261 62.568 62.300 0.010 0.000 0.935 201 V CB 0.552 32.298 31.823 -0.129 0.000 1.061 201 V HN 0.626 nan 8.190 nan 0.000 0.484 202 G N 3.904 112.730 108.800 0.043 0.000 2.510 202 G HA2 0.252 4.215 3.960 0.006 0.000 0.280 202 G HA3 0.252 4.215 3.960 0.006 0.000 0.280 202 G C 0.836 175.754 174.900 0.030 0.000 1.386 202 G CA -0.269 44.852 45.100 0.035 0.000 1.047 202 G HN 0.655 nan 8.290 nan 0.000 0.527 203 R N -1.721 118.780 120.500 0.001 0.000 2.081 203 R HA -0.150 4.193 4.340 0.006 0.000 0.235 203 R C 2.104 178.477 176.300 0.122 0.000 1.131 203 R CA 1.845 57.912 56.100 -0.055 0.000 0.960 203 R CB -0.632 29.470 30.300 -0.330 0.000 0.856 203 R HN 0.621 nan 8.270 nan 0.000 0.436 204 Y N 0.945 121.358 120.300 0.188 0.000 2.109 204 Y HA -0.172 4.383 4.550 0.007 0.000 0.285 204 Y C 2.183 178.170 175.900 0.145 0.000 1.131 204 Y CA 2.462 60.738 58.100 0.294 0.000 1.121 204 Y CB -0.558 38.058 38.460 0.260 0.000 0.987 204 Y HN 0.061 nan 8.280 nan 0.000 0.495 205 T N 1.002 115.686 114.554 0.217 0.000 2.720 205 T HA -0.251 4.102 4.350 0.006 0.000 0.268 205 T C 2.070 176.717 174.700 -0.088 0.000 1.037 205 T CA 1.502 63.644 62.100 0.070 0.000 1.144 205 T CB -0.883 68.064 68.868 0.132 0.000 0.864 205 T HN 0.526 nan 8.240 nan 0.000 0.444 206 A N 1.482 124.260 122.820 -0.069 0.000 1.883 206 A HA 0.079 4.403 4.320 0.006 0.000 0.217 206 A C 2.671 180.209 177.584 -0.076 0.000 1.186 206 A CA 1.905 53.889 52.037 -0.089 0.000 0.624 206 A CB -1.399 17.564 19.000 -0.062 0.000 0.822 206 A HN 0.523 nan 8.150 nan 0.000 0.444 207 G N -0.829 107.928 108.800 -0.073 0.000 2.408 207 G HA2 0.058 4.022 3.960 0.006 0.000 0.217 207 G HA3 0.058 4.022 3.960 0.006 0.000 0.217 207 G C 1.687 176.501 174.900 -0.142 0.000 1.150 207 G CA 1.357 46.421 45.100 -0.060 0.000 0.776 207 G HN 0.786 nan 8.290 nan 0.000 0.542 208 A N 0.722 123.376 122.820 -0.277 0.000 1.898 208 A HA 0.116 4.440 4.320 0.006 0.000 0.216 208 A C 2.378 179.873 177.584 -0.147 0.000 1.181 208 A CA 1.122 53.005 52.037 -0.256 0.000 0.620 208 A CB -0.302 18.499 19.000 -0.331 0.000 0.819 208 A HN 0.356 nan 8.150 nan 0.000 0.442 209 I N -0.294 120.190 120.570 -0.142 0.000 2.202 209 I HA -0.244 3.930 4.170 0.006 0.000 0.242 209 I C 2.960 178.942 176.117 -0.225 0.000 1.091 209 I CA 1.038 62.234 61.300 -0.173 0.000 1.368 209 I CB -0.306 37.595 38.000 -0.165 0.000 1.058 209 I HN 0.348 nan 8.210 nan 0.000 0.410 210 A N 0.683 123.464 122.820 -0.066 0.000 1.898 210 A HA -0.206 4.118 4.320 0.006 0.000 0.216 210 A C 2.501 180.108 177.584 0.039 0.000 1.181 210 A CA 2.177 54.273 52.037 0.098 0.000 0.620 210 A CB -0.784 18.298 19.000 0.136 0.000 0.819 210 A HN 0.517 nan 8.150 nan 0.000 0.442 211 S N -0.469 115.224 115.700 -0.013 0.000 2.395 211 S HA 0.012 4.486 4.470 0.006 0.000 0.225 211 S C 1.873 176.458 174.600 -0.025 0.000 1.027 211 S CA 1.164 59.363 58.200 -0.002 0.000 0.965 211 S CB -0.545 62.654 63.200 -0.003 0.000 0.812 211 S HN 0.447 nan 8.310 nan 0.000 0.482 212 I N 1.884 122.410 120.570 -0.073 0.000 2.206 212 I HA 0.037 4.211 4.170 0.006 0.000 0.239 212 I C 3.065 179.109 176.117 -0.122 0.000 1.078 212 I CA 1.049 62.308 61.300 -0.067 0.000 1.367 212 I CB -0.546 37.423 38.000 -0.052 0.000 1.078 212 I HN 0.409 nan 8.210 nan 0.000 0.413 213 A N 0.394 123.035 122.820 -0.298 0.000 1.897 213 A HA -0.082 4.241 4.320 0.006 0.000 0.215 213 A C 1.873 179.209 177.584 -0.414 0.000 1.181 213 A CA 1.421 53.159 52.037 -0.497 0.000 0.620 213 A CB -0.710 17.704 19.000 -0.976 0.000 0.821 213 A HN 0.453 nan 8.150 nan 0.000 0.443 214 F N -1.592 118.373 119.950 0.024 0.000 2.704 214 F HA 0.379 4.909 4.527 0.006 0.000 0.304 214 F C 1.761 177.573 175.800 0.020 0.000 1.094 214 F CA 0.352 58.364 58.000 0.020 0.000 1.275 214 F CB 0.463 39.469 39.000 0.010 0.000 1.073 214 F HN 0.349 nan 8.300 nan 0.000 0.586 215 G N 1.362 110.235 108.800 0.123 0.000 2.155 215 G HA2 -0.344 3.620 3.960 0.006 0.000 0.257 215 G HA3 -0.344 3.620 3.960 0.006 0.000 0.257 215 G C 0.180 175.130 174.900 0.084 0.000 0.983 215 G CA 0.126 45.279 45.100 0.088 0.000 0.676 215 G HN 0.436 nan 8.290 nan 0.000 0.528 216 Q N 0.215 120.080 119.800 0.109 0.000 2.337 216 Q HA 0.538 4.882 4.340 0.006 0.000 0.270 216 Q C 0.823 176.848 176.000 0.041 0.000 1.002 216 Q CA 0.245 56.095 55.803 0.079 0.000 0.888 216 Q CB 0.550 29.347 28.738 0.098 0.000 1.222 216 Q HN 0.870 nan 8.270 nan 0.000 0.400 217 A N 4.260 127.091 122.820 0.019 0.000 2.990 217 A HA 0.191 4.514 4.320 0.006 0.000 0.282 217 A C -0.160 177.421 177.584 -0.005 0.000 1.688 217 A CA 0.016 52.048 52.037 -0.008 0.000 1.391 217 A CB -0.185 18.798 19.000 -0.029 0.000 1.112 217 A HN 0.566 nan 8.150 nan 0.000 0.588 218 T N 1.052 115.614 114.554 0.012 0.000 2.840 218 T HA 0.585 4.938 4.350 0.006 0.000 0.287 218 T C 0.372 175.098 174.700 0.044 0.000 0.991 218 T CA 0.207 62.330 62.100 0.037 0.000 0.964 218 T CB 0.829 69.731 68.868 0.055 0.000 0.954 218 T HN 0.728 nan 8.240 nan 0.000 0.438 219 G N 2.565 111.397 108.800 0.054 0.000 2.476 219 G HA2 0.589 4.553 3.960 0.006 0.000 0.269 219 G HA3 0.589 4.553 3.960 0.006 0.000 0.269 219 G C -0.975 173.953 174.900 0.046 0.000 1.195 219 G CA -0.358 44.770 45.100 0.046 0.000 0.843 219 G HN 0.786 nan 8.290 nan 0.000 0.545 220 V N 0.677 120.539 119.914 -0.086 0.000 2.841 220 V HA 0.528 4.651 4.120 0.006 0.000 0.310 220 V C -0.708 175.103 176.094 -0.472 0.000 1.090 220 V CA -0.564 61.573 62.300 -0.272 0.000 0.930 220 V CB 2.466 34.179 31.823 -0.184 0.000 1.014 220 V HN 0.557 nan 8.190 nan 0.000 0.425 221 V N 4.951 124.294 119.914 -0.951 0.000 2.409 221 V HA 0.508 4.631 4.120 0.006 0.000 0.290 221 V C -0.629 175.360 176.094 -0.175 0.000 1.017 221 V CA -0.618 61.286 62.300 -0.660 0.000 0.841 221 V CB 1.637 32.745 31.823 -1.192 0.000 1.003 221 V HN 1.042 nan 8.190 nan 0.000 0.426 222 D N 3.647 124.010 120.400 -0.061 0.000 2.616 222 D HA 0.414 5.058 4.640 0.006 0.000 0.260 222 D C 1.440 177.678 176.300 -0.103 0.000 1.158 222 D CA 0.068 53.975 54.000 -0.155 0.000 1.085 222 D CB 1.186 41.773 40.800 -0.355 0.000 1.222 222 D HN 0.384 nan 8.370 nan 0.000 0.626 223 G N -0.341 108.398 108.800 -0.101 0.000 2.469 223 G HA2 -0.316 3.647 3.960 0.006 0.000 0.219 223 G HA3 -0.316 3.647 3.960 0.006 0.000 0.219 223 G C 1.245 176.118 174.900 -0.046 0.000 1.150 223 G CA 0.729 45.793 45.100 -0.059 0.000 0.763 223 G HN 0.503 nan 8.290 nan 0.000 0.561 224 N N 0.349 119.024 118.700 -0.043 0.000 2.084 224 N HA -0.102 4.641 4.740 0.006 0.000 0.190 224 N C 2.356 177.848 175.510 -0.029 0.000 1.030 224 N CA 1.319 54.355 53.050 -0.024 0.000 0.849 224 N CB -0.544 37.940 38.487 -0.004 0.000 1.012 224 N HN 0.198 nan 8.380 nan 0.000 0.423 225 V N 1.782 121.671 119.914 -0.041 0.000 2.407 225 V HA -0.164 3.959 4.120 0.006 0.000 0.248 225 V C 2.437 178.496 176.094 -0.060 0.000 1.055 225 V CA 1.669 63.936 62.300 -0.055 0.000 1.049 225 V CB -0.852 30.922 31.823 -0.081 0.000 0.662 225 V HN 0.284 nan 8.190 nan 0.000 0.455 226 A N 0.091 122.869 122.820 -0.069 0.000 1.898 226 A HA -0.243 4.081 4.320 0.006 0.000 0.216 226 A C 2.392 179.959 177.584 -0.028 0.000 1.181 226 A CA 1.990 53.994 52.037 -0.056 0.000 0.620 226 A CB -0.532 18.439 19.000 -0.047 0.000 0.819 226 A HN 0.499 nan 8.150 nan 0.000 0.442 227 R N -0.343 120.144 120.500 -0.023 0.000 2.073 227 R HA -0.107 4.236 4.340 0.006 0.000 0.234 227 R C 1.954 178.250 176.300 -0.007 0.000 1.134 227 R CA 1.909 58.002 56.100 -0.013 0.000 0.952 227 R CB -0.514 29.779 30.300 -0.013 0.000 0.850 227 R HN 0.269 nan 8.270 nan 0.000 0.433 228 V N 1.513 121.422 119.914 -0.008 0.000 2.255 228 V HA -0.282 3.841 4.120 0.006 0.000 0.247 228 V C 2.423 178.539 176.094 0.036 0.000 1.051 228 V CA 1.961 64.268 62.300 0.011 0.000 1.018 228 V CB -0.458 31.373 31.823 0.015 0.000 0.641 228 V HN 0.366 nan 8.190 nan 0.000 0.445 229 L N -0.982 120.254 121.223 0.023 0.000 2.083 229 L HA -0.211 4.132 4.340 0.006 0.000 0.209 229 L C 2.595 179.472 176.870 0.012 0.000 1.083 229 L CA 1.374 56.228 54.840 0.024 0.000 0.752 229 L CB -0.713 41.343 42.059 -0.005 0.000 0.899 229 L HN 0.405 nan 8.230 nan 0.000 0.433 230 C N -0.321 118.981 119.300 0.004 0.000 2.422 230 C HA -0.119 4.345 4.460 0.006 0.000 0.279 230 C C 2.930 177.924 174.990 0.006 0.000 1.305 230 C CA 0.717 59.738 59.018 0.005 0.000 1.757 230 C CB -0.927 26.815 27.740 0.003 0.000 1.962 230 C HN 0.441 nan 8.230 nan 0.000 0.499 231 R N -0.282 120.222 120.500 0.006 0.000 2.066 231 R HA -0.015 4.328 4.340 0.006 0.000 0.224 231 R C 2.126 178.421 176.300 -0.009 0.000 1.122 231 R CA 0.905 57.007 56.100 0.003 0.000 0.974 231 R CB -0.537 29.765 30.300 0.004 0.000 0.871 231 R HN 0.309 nan 8.270 nan 0.000 0.435 232 V N 1.186 121.111 119.914 0.018 0.000 2.453 232 V HA -0.223 3.900 4.120 0.006 0.000 0.252 232 V C 1.618 177.645 176.094 -0.112 0.000 1.068 232 V CA 1.644 63.959 62.300 0.027 0.000 1.070 232 V CB -0.283 31.641 31.823 0.169 0.000 0.664 232 V HN 0.256 nan 8.190 nan 0.000 0.461 233 R N -1.005 119.417 120.500 -0.130 0.000 2.577 233 R HA 0.492 4.835 4.340 0.006 0.000 0.344 233 R C 0.725 176.924 176.300 -0.169 0.000 1.037 233 R CA 0.266 56.215 56.100 -0.252 0.000 1.102 233 R CB -0.174 30.022 30.300 -0.175 0.000 1.313 233 R HN 0.368 nan 8.270 nan 0.000 0.561 234 A N 1.624 124.386 122.820 -0.098 0.000 2.046 234 A HA -0.202 4.122 4.320 0.006 0.000 0.265 234 A C 0.112 177.805 177.584 0.181 0.000 1.343 234 A CA 0.666 52.716 52.037 0.021 0.000 0.749 234 A CB -1.909 17.095 19.000 0.007 0.000 1.171 234 A HN 0.354 nan 8.150 nan 0.000 0.316 235 I N 0.664 121.289 120.570 0.092 0.000 2.328 235 I HA 0.456 4.629 4.170 0.006 0.000 0.287 235 I C 1.384 177.515 176.117 0.022 0.000 1.012 235 I CA 0.288 61.609 61.300 0.035 0.000 1.195 235 I CB 1.683 39.673 38.000 -0.016 0.000 1.350 235 I HN 0.514 nan 8.210 nan 0.000 0.464 236 G N 4.522 113.336 108.800 0.022 0.000 3.020 236 G HA2 0.344 4.307 3.960 0.006 0.000 0.217 236 G HA3 0.344 4.307 3.960 0.006 0.000 0.217 236 G C 0.710 175.613 174.900 0.004 0.000 1.144 236 G CA 0.064 45.178 45.100 0.023 0.000 0.760 236 G HN 0.648 nan 8.290 nan 0.000 0.548 237 A N 0.693 123.503 122.820 -0.017 0.000 2.425 237 A HA 0.381 4.704 4.320 0.006 0.000 0.242 237 A C 0.210 177.790 177.584 -0.006 0.000 1.077 237 A CA -0.247 51.779 52.037 -0.017 0.000 0.781 237 A CB 0.180 19.159 19.000 -0.036 0.000 1.020 237 A HN 0.179 nan 8.150 nan 0.000 0.494 238 D N 2.296 122.695 120.400 -0.001 0.000 2.554 238 D HA 0.010 4.653 4.640 0.006 0.000 0.251 238 D C -1.034 175.272 176.300 0.009 0.000 1.213 238 D CA -1.096 52.907 54.000 0.005 0.000 0.900 238 D CB 0.641 41.445 40.800 0.006 0.000 1.135 238 D HN 0.213 nan 8.370 nan 0.000 0.522 239 P HA -0.178 nan 4.420 nan 0.000 0.219 239 P C 1.031 178.352 177.300 0.034 0.000 1.146 239 P CA 0.980 64.092 63.100 0.021 0.000 0.808 239 P CB -0.052 31.659 31.700 0.017 0.000 0.779 240 S N -1.567 114.149 115.700 0.028 0.000 2.561 240 S HA 0.008 4.481 4.470 0.006 0.000 0.225 240 S C 1.192 175.810 174.600 0.031 0.000 0.977 240 S CA -0.163 58.056 58.200 0.032 0.000 0.926 240 S CB -1.044 62.169 63.200 0.023 0.000 0.769 240 S HN 0.129 nan 8.310 nan 0.000 0.533 241 S N 0.910 116.626 115.700 0.026 0.000 2.573 241 S HA 0.138 4.611 4.470 0.006 0.000 0.277 241 S C 1.333 175.952 174.600 0.031 0.000 1.346 241 S CA 0.308 58.521 58.200 0.021 0.000 1.034 241 S CB 0.836 64.044 63.200 0.013 0.000 0.879 241 S HN 0.467 nan 8.310 nan 0.000 0.528 242 T N 3.308 117.876 114.554 0.023 0.000 2.812 242 T HA -0.091 4.263 4.350 0.006 0.000 0.264 242 T C 1.789 176.508 174.700 0.031 0.000 1.042 242 T CA 1.496 63.611 62.100 0.025 0.000 1.140 242 T CB -0.486 68.388 68.868 0.011 0.000 0.870 242 T HN 0.549 nan 8.240 nan 0.000 0.445 243 L N 1.276 122.512 121.223 0.022 0.000 2.046 243 L HA 0.053 4.397 4.340 0.006 0.000 0.208 243 L C 2.472 179.360 176.870 0.031 0.000 1.077 243 L CA 1.638 56.491 54.840 0.020 0.000 0.747 243 L CB -0.838 41.225 42.059 0.006 0.000 0.896 243 L HN 0.155 nan 8.230 nan 0.000 0.432 244 V N -0.713 119.218 119.914 0.028 0.000 2.358 244 V HA -0.240 3.883 4.120 0.006 0.000 0.246 244 V C 2.561 178.703 176.094 0.079 0.000 1.047 244 V CA 1.799 64.118 62.300 0.033 0.000 1.035 244 V CB -0.749 31.084 31.823 0.017 0.000 0.658 244 V HN 0.531 nan 8.190 nan 0.000 0.452 245 S N -0.408 115.360 115.700 0.113 0.000 2.359 245 S HA -0.244 4.230 4.470 0.006 0.000 0.224 245 S C 2.002 176.782 174.600 0.299 0.000 1.035 245 S CA 1.304 59.637 58.200 0.223 0.000 1.018 245 S CB -0.377 62.950 63.200 0.213 0.000 0.876 245 S HN 0.554 nan 8.310 nan 0.000 0.448 246 Q N 0.969 120.875 119.800 0.176 0.000 2.170 246 Q HA -0.036 4.308 4.340 0.006 0.000 0.203 246 Q C 2.213 178.311 176.000 0.163 0.000 0.976 246 Q CA 1.058 56.955 55.803 0.157 0.000 0.858 246 Q CB -0.500 28.279 28.738 0.068 0.000 0.907 246 Q HN 0.511 nan 8.270 nan 0.000 0.433 247 Q N 0.190 120.059 119.800 0.114 0.000 2.119 247 Q HA -0.009 4.335 4.340 0.006 0.000 0.201 247 Q C 2.337 178.392 176.000 0.092 0.000 0.972 247 Q CA 0.787 56.640 55.803 0.084 0.000 0.847 247 Q CB -0.140 28.622 28.738 0.040 0.000 0.903 247 Q HN 0.408 nan 8.270 nan 0.000 0.433 248 L N -1.651 119.628 121.223 0.094 0.000 2.056 248 L HA -0.157 4.187 4.340 0.006 0.000 0.207 248 L C 2.191 179.060 176.870 -0.003 0.000 1.078 248 L CA 1.027 55.877 54.840 0.018 0.000 0.749 248 L CB -0.534 41.503 42.059 -0.036 0.000 0.901 248 L HN 0.256 nan 8.230 nan 0.000 0.433 249 W N 0.333 121.651 121.300 0.030 0.000 2.363 249 W HA -0.083 4.580 4.660 0.005 0.000 0.296 249 W C 2.518 179.047 176.519 0.017 0.000 1.212 249 W CA 1.314 58.677 57.345 0.030 0.000 1.260 249 W CB -0.727 28.749 29.460 0.027 0.000 1.131 249 W HN 0.111 nan 8.180 nan 0.000 0.530 250 G N 0.144 109.074 108.800 0.216 0.000 2.421 250 G HA2 -0.241 3.723 3.960 0.006 0.000 0.216 250 G HA3 -0.241 3.723 3.960 0.006 0.000 0.216 250 G C 1.492 176.434 174.900 0.069 0.000 1.171 250 G CA 0.986 46.160 45.100 0.125 0.000 0.775 250 G HN 0.175 nan 8.290 nan 0.000 0.543 251 L N 0.682 121.938 121.223 0.055 0.000 2.012 251 L HA -0.099 4.245 4.340 0.006 0.000 0.210 251 L C 3.436 180.280 176.870 -0.043 0.000 1.073 251 L CA 1.146 56.000 54.840 0.024 0.000 0.748 251 L CB -0.376 41.712 42.059 0.048 0.000 0.891 251 L HN 0.318 nan 8.230 nan 0.000 0.431 252 A N -0.732 122.063 122.820 -0.041 0.000 1.933 252 A HA -0.284 4.039 4.320 0.006 0.000 0.218 252 A C 2.186 179.743 177.584 -0.046 0.000 1.175 252 A CA 1.855 53.863 52.037 -0.049 0.000 0.628 252 A CB -0.503 18.413 19.000 -0.139 0.000 0.814 252 A HN 0.398 nan 8.150 nan 0.000 0.444 253 Q N -0.385 119.416 119.800 0.003 0.000 2.167 253 Q HA -0.157 4.186 4.340 0.006 0.000 0.202 253 Q C 2.088 178.044 176.000 -0.073 0.000 0.970 253 Q CA 2.069 57.872 55.803 0.000 0.000 0.855 253 Q CB -0.360 28.417 28.738 0.065 0.000 0.911 253 Q HN 0.778 nan 8.270 nan 0.000 0.438 254 Q N -0.863 118.887 119.800 -0.085 0.000 2.187 254 Q HA -0.033 4.310 4.340 0.006 0.000 0.199 254 Q C 1.787 177.638 176.000 -0.247 0.000 0.957 254 Q CA 0.760 56.489 55.803 -0.124 0.000 0.857 254 Q CB 0.115 28.808 28.738 -0.076 0.000 0.929 254 Q HN 0.455 nan 8.270 nan 0.000 0.453 255 L N 0.224 121.252 121.223 -0.324 0.000 2.179 255 L HA 0.050 4.393 4.340 0.006 0.000 0.208 255 L C 1.216 177.563 176.870 -0.872 0.000 1.096 255 L CA -0.155 54.388 54.840 -0.496 0.000 0.779 255 L CB 0.110 41.943 42.059 -0.378 0.000 0.922 255 L HN 0.024 nan 8.230 nan 0.000 0.443 256 V N 1.675 121.114 119.914 -0.791 0.000 2.644 256 V HA -0.186 3.938 4.120 0.006 0.000 0.305 256 V C 0.026 175.667 176.094 -0.753 0.000 1.053 256 V CA 0.186 61.876 62.300 -1.018 0.000 1.186 256 V CB 0.540 32.147 31.823 -0.359 0.000 0.895 256 V HN 0.237 nan 8.190 nan 0.000 0.490 257 D N 7.815 127.750 120.400 -0.775 0.000 2.358 257 D HA 0.252 4.896 4.640 0.006 0.000 0.258 257 D C -1.573 174.635 176.300 -0.153 0.000 1.223 257 D CA -1.155 52.655 54.000 -0.317 0.000 0.886 257 D CB 1.558 42.295 40.800 -0.104 0.000 1.120 257 D HN 0.390 nan 8.370 nan 0.000 0.482 258 P HA -0.107 nan 4.420 nan 0.000 0.220 258 P C 0.512 177.797 177.300 -0.025 0.000 1.148 258 P CA 0.810 63.873 63.100 -0.063 0.000 0.803 258 P CB 0.247 31.915 31.700 -0.053 0.000 0.782 259 A N -0.568 122.243 122.820 -0.014 0.000 1.984 259 A HA 0.066 4.389 4.320 0.006 0.000 0.214 259 A C 1.354 178.953 177.584 0.025 0.000 1.173 259 A CA 0.660 52.703 52.037 0.010 0.000 0.673 259 A CB -0.170 18.840 19.000 0.016 0.000 0.830 259 A HN 0.080 nan 8.150 nan 0.000 0.453 260 R N -0.446 120.073 120.500 0.031 0.000 2.674 260 R HA 0.192 4.535 4.340 0.006 0.000 0.270 260 R C -2.335 174.007 176.300 0.070 0.000 1.492 260 R CA -1.347 54.786 56.100 0.056 0.000 1.624 260 R CB 1.075 31.421 30.300 0.076 0.000 1.307 260 R HN 0.284 nan 8.270 nan 0.000 0.683 261 P HA -0.118 nan 4.420 nan 0.000 0.217 261 P C 1.356 178.706 177.300 0.082 0.000 1.151 261 P CA 1.270 64.399 63.100 0.047 0.000 0.828 261 P CB 0.366 32.071 31.700 0.009 0.000 0.788 262 G N 0.784 109.612 108.800 0.047 0.000 2.459 262 G HA2 -0.241 3.722 3.960 0.006 0.000 0.217 262 G HA3 -0.241 3.722 3.960 0.006 0.000 0.217 262 G C 1.273 176.172 174.900 -0.002 0.000 1.183 262 G CA 0.980 46.094 45.100 0.024 0.000 0.776 262 G HN 0.154 nan 8.290 nan 0.000 0.552 263 D N -0.285 120.114 120.400 -0.002 0.000 2.178 263 D HA -0.076 4.567 4.640 0.006 0.000 0.201 263 D C 1.928 178.076 176.300 -0.255 0.000 0.980 263 D CA 0.367 54.285 54.000 -0.136 0.000 0.842 263 D CB -0.297 40.501 40.800 -0.004 0.000 0.948 263 D HN 0.332 nan 8.370 nan 0.000 0.472 264 F N 1.690 121.540 119.950 -0.168 0.000 2.102 264 F HA -0.181 4.350 4.527 0.006 0.000 0.298 264 F C 1.932 177.648 175.800 -0.141 0.000 1.105 264 F CA 1.140 59.059 58.000 -0.134 0.000 1.239 264 F CB -0.057 38.909 39.000 -0.056 0.000 0.991 264 F HN -0.158 nan 8.300 nan 0.000 0.474 265 N N 0.591 119.340 118.700 0.082 0.000 2.084 265 N HA -0.199 4.545 4.740 0.006 0.000 0.190 265 N C 1.795 177.223 175.510 -0.136 0.000 1.030 265 N CA 1.764 54.811 53.050 -0.004 0.000 0.849 265 N CB -0.668 37.838 38.487 0.031 0.000 1.012 265 N HN 0.531 nan 8.380 nan 0.000 0.423 266 Q N 0.230 119.921 119.800 -0.181 0.000 2.170 266 Q HA 0.023 4.367 4.340 0.006 0.000 0.203 266 Q C 2.011 177.814 176.000 -0.328 0.000 0.976 266 Q CA 1.275 56.968 55.803 -0.183 0.000 0.858 266 Q CB -0.100 28.565 28.738 -0.120 0.000 0.907 266 Q HN 0.386 nan 8.270 nan 0.000 0.433 267 A N 1.270 123.685 122.820 -0.675 0.000 1.898 267 A HA -0.065 4.259 4.320 0.006 0.000 0.216 267 A C 2.335 179.821 177.584 -0.164 0.000 1.181 267 A CA 1.455 53.212 52.037 -0.467 0.000 0.620 267 A CB -0.698 17.993 19.000 -0.515 0.000 0.819 267 A HN 0.377 nan 8.150 nan 0.000 0.442 268 A N -0.875 121.729 122.820 -0.360 0.000 1.877 268 A HA 0.048 4.371 4.320 0.006 0.000 0.216 268 A C 2.621 180.150 177.584 -0.092 0.000 1.186 268 A CA 3.447 55.325 52.037 -0.265 0.000 0.620 268 A CB -0.998 17.806 19.000 -0.328 0.000 0.822 268 A HN 1.091 nan 8.150 nan 0.000 0.443 269 M N -0.567 119.005 119.600 -0.047 0.000 2.117 269 M HA -0.094 4.389 4.480 0.006 0.000 0.262 269 M C 2.040 178.387 176.300 0.079 0.000 1.065 269 M CA 2.867 58.183 55.300 0.027 0.000 1.114 269 M CB -1.552 31.091 32.600 0.072 0.000 1.361 269 M HN 0.671 nan 8.290 nan 0.000 0.408 270 E N 0.314 120.601 120.200 0.144 0.000 2.077 270 E HA -0.150 4.203 4.350 0.006 0.000 0.193 270 E C 1.961 178.747 176.600 0.309 0.000 0.989 270 E CA 1.586 58.146 56.400 0.266 0.000 0.800 270 E CB -0.337 29.615 29.700 0.420 0.000 0.746 270 E HN 0.665 nan 8.360 nan 0.000 0.452 271 L N -0.128 121.221 121.223 0.211 0.000 2.042 271 L HA -0.120 4.224 4.340 0.006 0.000 0.210 271 L C 2.216 179.068 176.870 -0.030 0.000 1.076 271 L CA 2.102 56.897 54.840 -0.076 0.000 0.749 271 L CB -1.054 40.806 42.059 -0.331 0.000 0.893 271 L HN 0.435 nan 8.230 nan 0.000 0.432 272 G N -1.287 107.511 108.800 -0.004 0.000 2.422 272 G HA2 -0.179 3.784 3.960 0.006 0.000 0.218 272 G HA3 -0.179 3.784 3.960 0.006 0.000 0.218 272 G C 1.577 176.491 174.900 0.025 0.000 1.140 272 G CA 0.675 45.773 45.100 -0.002 0.000 0.775 272 G HN 0.556 nan 8.290 nan 0.000 0.545 273 A N 0.253 123.109 122.820 0.060 0.000 2.021 273 A HA 0.187 4.511 4.320 0.006 0.000 0.216 273 A C 2.466 180.096 177.584 0.076 0.000 1.163 273 A CA 2.249 54.326 52.037 0.067 0.000 0.676 273 A CB -0.293 18.759 19.000 0.087 0.000 0.818 273 A HN 0.450 nan 8.150 nan 0.000 0.453 274 T N -4.268 110.352 114.554 0.110 0.000 3.111 274 T HA 0.127 4.480 4.350 0.006 0.000 0.236 274 T C 1.618 176.373 174.700 0.091 0.000 0.984 274 T CA 1.068 63.243 62.100 0.124 0.000 1.195 274 T CB -0.455 68.543 68.868 0.216 0.000 0.929 274 T HN -0.025 nan 8.240 nan 0.000 0.431 275 V N 0.700 120.656 119.914 0.070 0.000 2.436 275 V HA 0.194 4.318 4.120 0.006 0.000 0.240 275 V C 2.045 178.118 176.094 -0.036 0.000 1.040 275 V CA 0.516 62.814 62.300 -0.003 0.000 1.052 275 V CB -0.180 31.574 31.823 -0.115 0.000 0.707 275 V HN 0.667 nan 8.190 nan 0.000 0.469 276 C N 3.435 122.701 119.300 -0.056 0.000 2.865 276 C HA 0.435 4.898 4.460 0.006 0.000 0.545 276 C C 1.349 176.327 174.990 -0.020 0.000 1.154 276 C CA -0.627 58.362 59.018 -0.048 0.000 1.375 276 C CB -2.347 25.352 27.740 -0.068 0.000 1.627 276 C HN 0.685 nan 8.230 nan 0.000 0.623 277 T N 1.121 115.670 114.554 -0.008 0.000 2.828 277 T HA 0.271 4.625 4.350 0.006 0.000 0.290 277 T C -1.299 173.400 174.700 -0.001 0.000 1.019 277 T CA -1.020 61.080 62.100 0.001 0.000 1.031 277 T CB 0.661 69.534 68.868 0.008 0.000 1.001 277 T HN 0.214 nan 8.240 nan 0.000 0.531 278 P HA -0.112 nan 4.420 nan 0.000 0.216 278 P C 0.502 177.802 177.300 0.001 0.000 1.157 278 P CA 1.414 64.514 63.100 0.000 0.000 0.880 278 P CB 0.114 31.815 31.700 0.001 0.000 0.791 279 Q N -2.251 117.550 119.800 0.002 0.000 2.359 279 Q HA 0.249 4.593 4.340 0.006 0.000 0.275 279 Q C -0.035 175.966 176.000 0.002 0.000 1.082 279 Q CA -0.842 54.963 55.803 0.002 0.000 0.849 279 Q CB 1.166 29.906 28.738 0.003 0.000 1.377 279 Q HN -0.228 nan 8.270 nan 0.000 0.452 280 R N 0.331 120.832 120.500 0.002 0.000 2.747 280 R HA -0.111 4.232 4.340 0.006 0.000 0.236 280 R C -2.258 174.042 176.300 -0.000 0.000 0.819 280 R CA 0.333 56.434 56.100 0.001 0.000 0.575 280 R CB -2.780 27.522 30.300 0.003 0.000 1.219 280 R HN 0.503 nan 8.270 nan 0.000 0.518 281 P HA 0.141 nan 4.420 nan 0.000 0.271 281 P C -0.099 177.193 177.300 -0.013 0.000 1.218 281 P CA -0.565 62.528 63.100 -0.011 0.000 0.780 281 P CB 0.603 32.292 31.700 -0.018 0.000 0.901 282 L N 2.747 123.960 121.223 -0.016 0.000 2.583 282 L HA 0.130 4.473 4.340 0.006 0.000 0.239 282 L C 1.512 178.362 176.870 -0.034 0.000 1.347 282 L CA 0.244 55.075 54.840 -0.014 0.000 1.246 282 L CB -1.540 40.521 42.059 0.003 0.000 1.496 282 L HN 0.410 nan 8.230 nan 0.000 0.413 283 C N -0.825 118.454 119.300 -0.034 0.000 2.410 283 C HA -0.166 4.298 4.460 0.006 0.000 0.281 283 C C 2.659 177.624 174.990 -0.041 0.000 1.318 283 C CA 1.140 60.132 59.018 -0.044 0.000 1.776 283 C CB -1.017 26.705 27.740 -0.030 0.000 1.942 283 C HN 0.860 nan 8.230 nan 0.000 0.508 284 S N 0.145 115.831 115.700 -0.024 0.000 2.489 284 S HA -0.090 4.383 4.470 0.006 0.000 0.228 284 S C 1.389 175.981 174.600 -0.014 0.000 0.995 284 S CA 0.787 58.978 58.200 -0.015 0.000 0.934 284 S CB -0.432 62.766 63.200 -0.004 0.000 0.771 284 S HN 0.787 nan 8.310 nan 0.000 0.522 285 Q N -0.212 119.577 119.800 -0.018 0.000 2.247 285 Q HA 0.304 4.647 4.340 0.006 0.000 0.211 285 Q C 0.025 175.988 176.000 -0.062 0.000 0.861 285 Q CA -0.342 55.461 55.803 0.000 0.000 0.949 285 Q CB 0.684 29.448 28.738 0.044 0.000 1.115 285 Q HN 0.602 nan 8.270 nan 0.000 0.507 286 C N 3.085 122.309 119.300 -0.127 0.000 2.576 286 C HA 0.204 4.668 4.460 0.006 0.000 0.401 286 C C -0.983 173.843 174.990 -0.273 0.000 1.314 286 C CA -1.614 57.246 59.018 -0.263 0.000 1.855 286 C CB 0.465 28.078 27.740 -0.211 0.000 2.537 286 C HN 0.349 nan 8.230 nan 0.000 0.578 287 P HA 0.002 nan 4.420 nan 0.000 0.237 287 P C 0.661 177.802 177.300 -0.265 0.000 1.178 287 P CA 1.052 63.975 63.100 -0.295 0.000 0.766 287 P CB 0.189 31.677 31.700 -0.353 0.000 0.876 288 V N -0.218 119.515 119.914 -0.302 0.000 3.276 288 V HA 0.076 4.199 4.120 0.006 0.000 0.319 288 V C 2.268 178.303 176.094 -0.098 0.000 1.427 288 V CA 0.041 62.191 62.300 -0.250 0.000 1.102 288 V CB -0.152 31.424 31.823 -0.411 0.000 1.020 288 V HN 0.051 nan 8.190 nan 0.000 0.456 289 E N 0.576 120.718 120.200 -0.096 0.000 2.114 289 E HA -0.251 4.102 4.350 0.006 0.000 0.199 289 E C 2.150 178.742 176.600 -0.013 0.000 1.008 289 E CA 1.986 58.357 56.400 -0.049 0.000 0.810 289 E CB 0.032 29.702 29.700 -0.049 0.000 0.739 289 E HN 0.572 nan 8.360 nan 0.000 0.456 290 S N 0.156 115.852 115.700 -0.006 0.000 2.383 290 S HA -0.106 4.368 4.470 0.006 0.000 0.229 290 S C 1.656 176.279 174.600 0.038 0.000 1.030 290 S CA 1.008 59.217 58.200 0.015 0.000 1.002 290 S CB -0.080 63.132 63.200 0.019 0.000 0.829 290 S HN 0.308 nan 8.310 nan 0.000 0.467 291 L N 0.219 121.486 121.223 0.074 0.000 2.628 291 L HA 0.280 4.623 4.340 0.006 0.000 0.229 291 L C 0.503 177.429 176.870 0.093 0.000 1.137 291 L CA -0.403 54.511 54.840 0.124 0.000 0.909 291 L CB -0.002 42.229 42.059 0.286 0.000 1.137 291 L HN 0.247 nan 8.230 nan 0.000 0.470 292 C N 0.942 120.274 119.300 0.053 0.000 2.256 292 C HA 0.202 4.665 4.460 0.006 0.000 0.333 292 C C 2.121 177.097 174.990 -0.024 0.000 1.183 292 C CA -0.596 58.439 59.018 0.027 0.000 1.692 292 C CB 0.020 27.773 27.740 0.021 0.000 2.274 292 C HN 0.572 nan 8.230 nan 0.000 0.509 293 R N 4.022 124.471 120.500 -0.085 0.000 2.103 293 R HA -0.142 4.202 4.340 0.006 0.000 0.242 293 R C 2.149 178.424 176.300 -0.043 0.000 1.142 293 R CA 2.359 58.385 56.100 -0.124 0.000 0.960 293 R CB -0.144 29.956 30.300 -0.334 0.000 0.858 293 R HN 0.878 nan 8.270 nan 0.000 0.439 294 A N 0.403 123.205 122.820 -0.030 0.000 1.898 294 A HA -0.181 4.142 4.320 0.006 0.000 0.216 294 A C 2.099 179.687 177.584 0.007 0.000 1.181 294 A CA 1.608 53.647 52.037 0.004 0.000 0.620 294 A CB -0.544 18.459 19.000 0.005 0.000 0.819 294 A HN 0.310 nan 8.150 nan 0.000 0.442 295 R N 0.220 120.719 120.500 -0.001 0.000 2.083 295 R HA -0.183 4.160 4.340 0.006 0.000 0.237 295 R C 2.167 178.470 176.300 0.005 0.000 1.137 295 R CA 2.401 58.501 56.100 -0.001 0.000 0.951 295 R CB -0.926 29.369 30.300 -0.007 0.000 0.851 295 R HN 0.666 nan 8.270 nan 0.000 0.434 296 Q N -0.357 119.447 119.800 0.006 0.000 2.112 296 Q HA -0.222 4.121 4.340 0.006 0.000 0.206 296 Q C 2.268 178.280 176.000 0.020 0.000 0.987 296 Q CA 2.192 58.003 55.803 0.013 0.000 0.858 296 Q CB -0.308 28.439 28.738 0.016 0.000 0.905 296 Q HN 0.370 nan 8.270 nan 0.000 0.420 297 R N 0.665 121.183 120.500 0.029 0.000 2.081 297 R HA -0.146 4.197 4.340 0.006 0.000 0.235 297 R C 2.296 178.608 176.300 0.021 0.000 1.131 297 R CA 1.627 57.747 56.100 0.033 0.000 0.960 297 R CB -0.276 30.055 30.300 0.052 0.000 0.856 297 R HN 0.324 nan 8.270 nan 0.000 0.436 298 V N -1.418 118.506 119.914 0.016 0.000 2.427 298 V HA -0.149 3.975 4.120 0.006 0.000 0.248 298 V C 2.075 178.174 176.094 0.008 0.000 1.051 298 V CA 2.208 64.515 62.300 0.011 0.000 1.048 298 V CB -0.676 31.152 31.823 0.008 0.000 0.666 298 V HN 0.431 nan 8.190 nan 0.000 0.456 299 E N 0.402 120.607 120.200 0.007 0.000 2.058 299 E HA -0.283 4.071 4.350 0.006 0.000 0.194 299 E C 2.598 179.202 176.600 0.006 0.000 0.997 299 E CA 2.764 59.167 56.400 0.006 0.000 0.801 299 E CB -0.996 28.707 29.700 0.005 0.000 0.746 299 E HN 1.045 nan 8.360 nan 0.000 0.450 300 Q N 0.076 119.881 119.800 0.008 0.000 2.170 300 Q HA -0.149 4.194 4.340 0.006 0.000 0.203 300 Q C 2.053 178.056 176.000 0.004 0.000 0.976 300 Q CA 1.968 57.775 55.803 0.006 0.000 0.858 300 Q CB -0.719 28.023 28.738 0.007 0.000 0.907 300 Q HN 0.805 nan 8.270 nan 0.000 0.433 301 E N -0.608 119.596 120.200 0.005 0.000 2.076 301 E HA -0.105 4.249 4.350 0.006 0.000 0.190 301 E C 2.747 179.348 176.600 0.003 0.000 0.979 301 E CA 0.977 57.379 56.400 0.004 0.000 0.807 301 E CB -0.020 29.683 29.700 0.006 0.000 0.761 301 E HN 0.786 nan 8.360 nan 0.000 0.454 302 Q N 1.308 121.110 119.800 0.003 0.000 2.061 302 Q HA -0.158 4.186 4.340 0.006 0.000 0.204 302 Q C 2.138 178.139 176.000 0.002 0.000 0.984 302 Q CA 1.620 57.425 55.803 0.002 0.000 0.846 302 Q CB -1.152 27.588 28.738 0.003 0.000 0.902 302 Q HN 0.282 nan 8.270 nan 0.000 0.421 303 L N -0.455 120.770 121.223 0.002 0.000 2.046 303 L HA -0.111 4.232 4.340 0.006 0.000 0.208 303 L C 2.747 179.617 176.870 0.001 0.000 1.077 303 L CA 1.335 56.176 54.840 0.002 0.000 0.747 303 L CB -0.405 41.656 42.059 0.002 0.000 0.896 303 L HN 0.403 nan 8.230 nan 0.000 0.432 304 L N -0.452 120.771 121.223 0.000 0.000 2.156 304 L HA -0.136 4.207 4.340 0.006 0.000 0.208 304 L C 2.693 179.563 176.870 -0.001 0.000 1.095 304 L CA 0.974 55.814 54.840 -0.001 0.000 0.770 304 L CB -0.201 41.858 42.059 -0.001 0.000 0.914 304 L HN 0.249 nan 8.230 nan 0.000 0.439 305 A N -0.779 122.041 122.820 -0.000 0.000 1.929 305 A HA -0.044 4.279 4.320 0.006 0.000 0.216 305 A C 1.499 179.082 177.584 -0.001 0.000 1.176 305 A CA 1.034 53.071 52.037 -0.001 0.000 0.628 305 A CB -0.398 18.602 19.000 0.000 0.000 0.816 305 A HN 0.520 nan 8.150 nan 0.000 0.444 306 S N -1.538 114.161 115.700 -0.001 0.000 2.671 306 S HA 0.509 4.982 4.470 0.006 0.000 0.272 306 S C 0.848 175.447 174.600 -0.002 0.000 1.174 306 S CA -0.096 58.103 58.200 -0.001 0.000 1.004 306 S CB 0.974 64.174 63.200 -0.001 0.000 1.077 306 S HN 0.617 nan 8.310 nan 0.000 0.553 307 G N 0.162 108.960 108.800 -0.003 0.000 3.820 307 G HA2 0.313 4.277 3.960 0.006 0.000 0.293 307 G HA3 0.313 4.277 3.960 0.006 0.000 0.293 307 G C 0.148 175.046 174.900 -0.002 0.000 1.152 307 G CA -0.375 44.723 45.100 -0.003 0.000 0.921 307 G HN 0.711 nan 8.290 nan 0.000 0.544 308 S N 0.099 115.798 115.700 -0.001 0.000 2.593 308 S HA 0.190 4.664 4.470 0.006 0.000 0.300 308 S C 0.798 175.399 174.600 0.001 0.000 1.267 308 S CA -0.143 58.058 58.200 0.000 0.000 1.065 308 S CB 0.100 63.301 63.200 0.001 0.000 0.807 308 S HN 0.267 nan 8.310 nan 0.000 0.499 316 E N 2.247 122.465 120.200 0.029 0.000 2.829 316 E HA -0.087 4.266 4.350 0.006 0.000 0.264 316 E C 0.677 177.297 176.600 0.034 0.000 0.922 316 E CA 0.435 56.857 56.400 0.037 0.000 0.960 316 E CB 0.968 30.695 29.700 0.044 0.000 0.918 316 E HN 0.488 nan 8.360 nan 0.000 0.497 317 E N 1.431 121.653 120.200 0.036 0.000 2.290 317 E HA -0.044 4.310 4.350 0.006 0.000 0.197 317 E C 1.702 178.326 176.600 0.040 0.000 0.948 317 E CA 0.187 56.606 56.400 0.032 0.000 0.895 317 E CB -0.191 29.522 29.700 0.023 0.000 0.865 317 E HN 0.630 nan 8.360 nan 0.000 0.486 318 C N 1.079 120.411 119.300 0.053 0.000 2.446 318 C HA 0.023 4.487 4.460 0.006 0.000 0.277 318 C C 2.788 177.835 174.990 0.095 0.000 1.275 318 C CA 1.391 60.450 59.018 0.069 0.000 1.727 318 C CB -0.969 26.823 27.740 0.085 0.000 2.010 318 C HN 0.460 nan 8.230 nan 0.000 0.486 319 A N 1.503 124.385 122.820 0.103 0.000 1.958 319 A HA -0.140 4.184 4.320 0.006 0.000 0.221 319 A C 0.081 177.691 177.584 0.044 0.000 1.178 319 A CA 2.190 54.282 52.037 0.092 0.000 0.642 319 A CB -1.985 17.053 19.000 0.062 0.000 0.816 319 A HN 0.560 nan 8.150 nan 0.000 0.453 320 P HA -0.137 nan 4.420 nan 0.000 0.223 320 P C 0.477 177.789 177.300 0.020 0.000 1.140 320 P CA 1.418 64.530 63.100 0.020 0.000 0.783 320 P CB -0.325 31.387 31.700 0.021 0.000 0.759 321 N N -1.111 117.611 118.700 0.037 0.000 2.575 321 N HA 0.058 4.802 4.740 0.006 0.000 0.275 321 N C -0.022 175.505 175.510 0.028 0.000 1.202 321 N CA 0.110 53.184 53.050 0.040 0.000 0.945 321 N CB -0.345 38.180 38.487 0.064 0.000 1.247 321 N HN -0.067 nan 8.380 nan 0.000 0.510 322 T N -2.292 112.252 114.554 -0.015 0.000 2.893 322 T HA 0.830 5.184 4.350 0.006 0.000 0.281 322 T C 0.839 175.500 174.700 -0.065 0.000 1.027 322 T CA 0.081 62.131 62.100 -0.084 0.000 0.953 322 T CB 1.429 70.237 68.868 -0.100 0.000 1.434 322 T HN 0.333 nan 8.240 nan 0.000 0.597 323 G N -0.831 107.916 108.800 -0.089 0.000 2.060 323 G HA2 0.378 4.341 3.960 0.006 0.000 0.060 323 G HA3 0.378 4.341 3.960 0.006 0.000 0.060 323 G C -0.250 174.594 174.900 -0.094 0.000 0.724 323 G CA 0.255 45.317 45.100 -0.062 0.000 1.129 323 G HN 0.892 nan 8.290 nan 0.000 0.374 324 Q N -0.378 119.360 119.800 -0.104 0.000 2.311 324 Q HA 0.494 4.837 4.340 0.006 0.000 0.272 324 Q C 0.173 176.035 176.000 -0.229 0.000 1.012 324 Q CA 0.449 56.184 55.803 -0.113 0.000 0.891 324 Q CB -0.020 28.674 28.738 -0.073 0.000 1.201 324 Q HN 1.179 nan 8.270 nan 0.000 0.391 325 C N 2.844 122.036 119.300 -0.179 0.000 2.330 325 C HA 0.548 5.012 4.460 0.006 0.000 0.344 325 C C 0.444 175.330 174.990 -0.173 0.000 1.273 325 C CA -0.761 58.123 59.018 -0.222 0.000 1.879 325 C CB -0.808 26.871 27.740 -0.102 0.000 2.376 325 C HN 1.045 nan 8.230 nan 0.000 0.534 326 H N 0.539 119.615 119.070 0.010 0.000 2.598 326 H HA 0.458 5.017 4.556 0.006 0.000 0.371 326 H C 0.962 176.293 175.328 0.006 0.000 1.468 326 H CA -0.303 55.751 56.048 0.010 0.000 1.454 326 H CB 0.138 29.911 29.762 0.018 0.000 1.579 326 H HN 0.765 nan 8.280 nan 0.000 0.611 327 L N -0.282 121.029 121.223 0.146 0.000 2.483 327 L HA -0.007 4.337 4.340 0.006 0.000 0.277 327 L C 1.549 178.452 176.870 0.056 0.000 1.248 327 L CA 0.230 55.110 54.840 0.067 0.000 0.825 327 L CB -0.598 41.481 42.059 0.033 0.000 1.096 327 L HN 1.028 nan 8.230 nan 0.000 0.512 328 C N 0.681 120.000 119.300 0.033 0.000 3.230 328 C HA 0.538 5.001 4.460 0.006 0.000 0.300 328 C C 0.594 175.598 174.990 0.023 0.000 1.292 328 C CA -0.459 58.576 59.018 0.028 0.000 1.707 328 C CB -1.183 26.568 27.740 0.019 0.000 2.181 328 C HN 0.772 nan 8.230 nan 0.000 0.655 329 L N 3.636 124.868 121.223 0.016 0.000 2.456 329 L HA 0.315 4.658 4.340 0.006 0.000 0.277 329 L C -2.004 174.878 176.870 0.019 0.000 1.124 329 L CA -1.617 53.230 54.840 0.012 0.000 0.880 329 L CB -1.105 40.954 42.059 -0.001 0.000 1.192 329 L HN 0.053 nan 8.230 nan 0.000 0.463 330 P HA -0.071 nan 4.420 nan 0.000 0.260 330 P C -2.136 175.202 177.300 0.063 0.000 1.147 330 P CA -0.426 62.704 63.100 0.050 0.000 0.758 330 P CB -0.324 31.407 31.700 0.052 0.000 0.744 331 P HA -0.015 nan 4.420 nan 0.000 0.271 331 P C 0.710 178.124 177.300 0.189 0.000 1.228 331 P CA 0.539 63.704 63.100 0.109 0.000 0.797 331 P CB 0.181 31.957 31.700 0.127 0.000 0.914 332 S N 0.885 116.800 115.700 0.359 0.000 2.633 332 S HA 0.187 4.660 4.470 0.006 0.000 0.257 332 S C 0.317 175.352 174.600 0.725 0.000 1.265 332 S CA -0.124 58.591 58.200 0.858 0.000 0.980 332 S CB -0.154 nan 63.200 nan 0.000 1.017 332 S HN 0.502 nan 8.310 nan 0.000 0.577 333 E N -0.516 120.037 120.200 0.588 0.000 2.346 333 E HA -0.087 4.266 4.350 0.006 0.000 0.200 333 E C -2.553 174.158 176.600 0.185 0.000 1.331 333 E CA 0.248 56.750 56.400 0.170 0.000 0.668 333 E CB -2.409 27.320 29.700 0.048 0.000 1.157 333 E HN 0.503 nan 8.360 nan 0.000 0.393 334 P HA 0.431 nan 4.420 nan 0.000 0.285 334 P C -0.424 177.037 177.300 0.269 0.000 1.285 334 P CA -0.378 62.901 63.100 0.298 0.000 0.854 334 P CB 0.357 32.156 31.700 0.165 0.000 1.180 335 W N -1.641 119.656 121.300 -0.006 0.000 3.540 335 W HA -0.166 4.497 4.660 0.006 0.000 0.350 335 W C 0.868 177.384 176.519 -0.005 0.000 1.347 335 W CA 1.366 58.707 57.345 -0.007 0.000 0.688 335 W CB -2.426 27.029 29.460 -0.008 0.000 2.457 335 W HN 0.535 nan 8.180 nan 0.000 1.244 336 D N -1.930 118.506 120.400 0.060 0.000 2.380 336 D HA 0.426 5.069 4.640 0.006 0.000 0.212 336 D C 1.170 177.474 176.300 0.006 0.000 1.021 336 D CA 1.760 55.785 54.000 0.042 0.000 0.884 336 D CB 0.204 41.031 40.800 0.045 0.000 1.001 336 D HN 0.433 nan 8.370 nan 0.000 0.506 337 Q N -2.207 117.569 119.800 -0.039 0.000 2.668 337 Q HA 0.699 5.043 4.340 0.006 0.000 0.298 337 Q C 1.496 177.445 176.000 -0.085 0.000 1.071 337 Q CA 0.400 56.168 55.803 -0.057 0.000 0.789 337 Q CB -0.161 28.526 28.738 -0.086 0.000 1.497 337 Q HN 0.521 nan 8.270 nan 0.000 0.460 338 T N -0.559 113.945 114.554 -0.084 0.000 3.155 338 T HA 0.473 4.827 4.350 0.006 0.000 0.264 338 T C 1.306 175.927 174.700 -0.131 0.000 1.160 338 T CA 1.579 63.632 62.100 -0.078 0.000 1.075 338 T CB -1.464 67.368 68.868 -0.060 0.000 0.921 338 T HN 1.740 nan 8.240 nan 0.000 0.533 339 L N 0.311 121.399 121.223 -0.224 0.000 2.476 339 L HA 0.672 5.016 4.340 0.006 0.000 0.264 339 L C 1.327 177.847 176.870 -0.583 0.000 1.224 339 L CA -0.344 54.260 54.840 -0.394 0.000 0.821 339 L CB -1.029 40.726 42.059 -0.507 0.000 1.101 339 L HN 1.616 nan 8.230 nan 0.000 0.488 340 G N -1.979 106.364 108.800 -0.762 0.000 2.731 340 G HA2 0.278 4.242 3.960 0.006 0.000 0.686 340 G HA3 0.278 4.242 3.960 0.006 0.000 0.686 340 G C 0.281 175.226 174.900 0.075 0.000 1.395 340 G CA 0.073 44.782 45.100 -0.653 0.000 0.870 340 G HN 2.471 nan 8.290 nan 0.000 0.591 341 V N 0.758 120.848 119.914 0.295 0.000 3.644 341 V HA 0.761 4.884 4.120 0.006 0.000 0.267 341 V C 2.764 179.071 176.094 0.354 0.000 1.277 341 V CA 2.442 65.094 62.300 0.587 0.000 1.096 341 V CB -0.784 31.218 31.823 0.298 0.000 0.828 341 V HN 2.935 nan 8.190 nan 0.000 0.446 342 V N -0.878 119.132 119.914 0.159 0.000 5.306 342 V HA -0.225 3.899 4.120 0.006 0.000 0.296 342 V C 0.664 176.804 176.094 0.076 0.000 0.463 342 V CA 1.689 64.039 62.300 0.083 0.000 0.715 342 V CB -3.048 28.806 31.823 0.052 0.000 0.548 342 V HN 1.901 nan 8.190 nan 0.000 1.307 343 N N 0.000 118.744 118.700 0.073 0.000 1.763 343 N HA 0.000 4.743 4.740 0.006 0.000 0.220 343 N CA 0.000 53.078 53.050 0.047 0.000 0.885 343 N CB 0.000 38.508 38.487 0.034 0.000 1.341 343 N HN 0.000 nan 8.380 nan 0.000 0.667