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 1q6h_1_B DATA FIRST_RESID 15 DATA SEQUENCE AFKNDDQKSA YALGASLGRY XENSLKEQEK LGIKLDKDQL IAGVQDAFAD DATA SEQUENCE KSKLSDQEIE QTLQAFEARV KSSAQAKXEK DAADNEAKGK EYREKFAKEK DATA SEQUENCE GVKTSSTGLV YQVVEAGKGE APKDSDTVVV NYKGTLIDGK EFDNSYTRGE DATA SEQUENCE PLSFRLDGVI PGWTEGLKNI KKGGKIKLVI PPELAYGKAG VPGIPPNSTL DATA SEQUENCE VFDVELLDVK 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 15 A HA 0.000 nan 4.320 nan 0.000 0.244 15 A C 0.000 177.086 177.584 -0.831 0.000 1.274 15 A CA 0.000 51.698 52.037 -0.565 0.000 0.836 15 A CB 0.000 18.639 19.000 -0.602 0.000 0.831 16 F N 1.158 121.060 119.950 -0.079 0.000 2.518 16 F HA 0.554 5.081 4.527 0.000 0.000 0.323 16 F C 0.939 176.720 175.800 -0.032 0.000 1.129 16 F CA -0.563 57.401 58.000 -0.060 0.000 0.920 16 F CB 2.074 41.032 39.000 -0.070 0.000 1.160 16 F HN 0.283 nan 8.300 nan 0.000 0.440 17 K N 1.657 122.148 120.400 0.152 0.000 2.103 17 K HA -0.059 4.261 4.320 0.000 0.000 0.204 17 K C -0.189 176.460 176.600 0.082 0.000 1.052 17 K CA 1.273 57.610 56.287 0.084 0.000 0.945 17 K CB 0.136 32.672 32.500 0.060 0.000 0.722 17 K HN 0.911 nan 8.250 nan 0.000 0.443 18 N N -2.024 116.734 118.700 0.096 0.000 3.106 18 N HA -0.012 4.728 4.740 0.000 0.000 0.253 18 N C -0.257 175.274 175.510 0.035 0.000 1.506 18 N CA -0.595 52.489 53.050 0.057 0.000 0.876 18 N CB 0.307 38.819 38.487 0.042 0.000 1.452 18 N HN -0.261 nan 8.380 nan 0.000 0.542 19 D N -1.096 119.311 120.400 0.011 0.000 2.178 19 D HA -0.056 4.584 4.640 0.000 0.000 0.202 19 D C 0.443 176.732 176.300 -0.019 0.000 0.974 19 D CA 1.144 55.134 54.000 -0.016 0.000 0.841 19 D CB -0.075 40.717 40.800 -0.013 0.000 0.953 19 D HN 0.506 nan 8.370 nan 0.000 0.478 20 D N -0.205 120.199 120.400 0.006 0.000 2.263 20 D HA -0.118 4.522 4.640 0.000 0.000 0.208 20 D C 1.886 178.199 176.300 0.022 0.000 0.971 20 D CA 0.682 54.691 54.000 0.014 0.000 0.867 20 D CB -0.006 40.810 40.800 0.026 0.000 0.929 20 D HN 0.464 nan 8.370 nan 0.000 0.492 21 Q N -0.026 119.792 119.800 0.030 0.000 2.084 21 Q HA -0.002 4.338 4.340 0.000 0.000 0.194 21 Q C 2.120 178.044 176.000 -0.127 0.000 0.969 21 Q CA 0.552 56.390 55.803 0.058 0.000 0.829 21 Q CB 0.108 28.958 28.738 0.187 0.000 0.904 21 Q HN 0.080 nan 8.270 nan 0.000 0.464 22 K N 0.388 120.611 120.400 -0.296 0.000 2.063 22 K HA -0.126 4.194 4.320 0.000 0.000 0.208 22 K C 2.156 178.536 176.600 -0.367 0.000 1.048 22 K CA 1.567 57.426 56.287 -0.714 0.000 0.928 22 K CB 0.041 32.257 32.500 -0.474 0.000 0.713 22 K HN -0.001 nan 8.250 nan 0.000 0.442 23 S N 0.330 115.926 115.700 -0.173 0.000 2.383 23 S HA -0.089 4.381 4.470 0.000 0.000 0.227 23 S C 1.956 176.518 174.600 -0.063 0.000 1.026 23 S CA 0.968 59.111 58.200 -0.095 0.000 0.981 23 S CB -0.201 62.967 63.200 -0.055 0.000 0.818 23 S HN 0.513 nan 8.310 nan 0.000 0.472 24 A N 0.764 123.561 122.820 -0.038 0.000 1.865 24 A HA -0.183 4.137 4.320 0.000 0.000 0.217 24 A C 1.949 179.527 177.584 -0.011 0.000 1.191 24 A CA 1.831 53.866 52.037 -0.002 0.000 0.623 24 A CB -1.146 17.882 19.000 0.047 0.000 0.826 24 A HN 0.573 nan 8.150 nan 0.000 0.444 25 Y N 0.511 120.721 120.300 -0.149 0.000 2.165 25 Y HA -0.144 4.406 4.550 -0.000 0.000 0.286 25 Y C 2.706 178.535 175.900 -0.118 0.000 1.155 25 Y CA 1.490 59.517 58.100 -0.121 0.000 1.164 25 Y CB -0.472 37.868 38.460 -0.198 0.000 0.978 25 Y HN 0.327 nan 8.280 nan 0.000 0.513 26 A N 0.119 122.961 122.820 0.037 0.000 1.902 26 A HA -0.181 4.139 4.320 0.000 0.000 0.217 26 A C 2.349 179.898 177.584 -0.058 0.000 1.181 26 A CA 1.779 53.820 52.037 0.006 0.000 0.623 26 A CB -1.163 17.823 19.000 -0.023 0.000 0.818 26 A HN 0.566 nan 8.150 nan 0.000 0.443 27 L N -0.799 120.381 121.223 -0.071 0.000 2.017 27 L HA -0.162 4.178 4.340 0.000 0.000 0.208 27 L C 2.822 179.614 176.870 -0.130 0.000 1.073 27 L CA 1.242 56.031 54.840 -0.085 0.000 0.745 27 L CB -0.742 41.275 42.059 -0.069 0.000 0.894 27 L HN 0.522 nan 8.230 nan 0.000 0.432 28 G N -0.844 107.848 108.800 -0.180 0.000 2.421 28 G HA2 -0.291 3.669 3.960 0.000 0.000 0.216 28 G HA3 -0.291 3.669 3.960 0.000 0.000 0.216 28 G C 1.711 176.469 174.900 -0.237 0.000 1.171 28 G CA 0.790 45.742 45.100 -0.246 0.000 0.775 28 G HN 0.501 nan 8.290 nan 0.000 0.543 29 A N 0.488 123.142 122.820 -0.276 0.000 1.940 29 A HA -0.054 4.266 4.320 0.000 0.000 0.219 29 A C 2.633 180.164 177.584 -0.089 0.000 1.176 29 A CA 2.403 54.322 52.037 -0.196 0.000 0.631 29 A CB -0.790 18.124 19.000 -0.142 0.000 0.814 29 A HN 0.456 nan 8.150 nan 0.000 0.446 30 S N -0.952 114.705 115.700 -0.073 0.000 2.382 30 S HA -0.123 4.347 4.470 0.000 0.000 0.228 30 S C 1.887 176.480 174.600 -0.012 0.000 1.027 30 S CA 1.451 59.633 58.200 -0.030 0.000 0.991 30 S CB -0.413 62.765 63.200 -0.036 0.000 0.823 30 S HN 0.518 nan 8.310 nan 0.000 0.469 31 L N 1.660 122.849 121.223 -0.057 0.000 2.072 31 L HA 0.235 4.575 4.340 0.000 0.000 0.205 31 L C 2.338 179.220 176.870 0.021 0.000 1.079 31 L CA 2.189 57.009 54.840 -0.034 0.000 0.752 31 L CB -1.408 40.585 42.059 -0.111 0.000 0.906 31 L HN 0.329 nan 8.230 nan 0.000 0.436 32 G N -0.616 108.160 108.800 -0.040 0.000 2.440 32 G HA2 -0.366 3.594 3.960 0.000 0.000 0.218 32 G HA3 -0.366 3.594 3.960 0.000 0.000 0.218 32 G C 1.731 176.632 174.900 0.002 0.000 1.154 32 G CA 0.921 46.002 45.100 -0.032 0.000 0.767 32 G HN 0.396 nan 8.290 nan 0.000 0.552 33 R N -0.089 120.419 120.500 0.013 0.000 2.081 33 R HA -0.067 4.273 4.340 0.000 0.000 0.235 33 R C 1.328 177.652 176.300 0.041 0.000 1.131 33 R CA 0.341 56.455 56.100 0.022 0.000 0.960 33 R CB -1.193 29.123 30.300 0.028 0.000 0.856 33 R HN 0.387 nan 8.270 nan 0.000 0.436 37 N N 1.008 119.633 118.700 -0.125 0.000 2.166 37 N HA -0.056 4.684 4.740 0.000 0.000 0.186 37 N C 1.660 177.061 175.510 -0.183 0.000 1.019 37 N CA 1.722 54.686 53.050 -0.142 0.000 0.856 37 N CB -0.227 38.170 38.487 -0.150 0.000 0.993 37 N HN 0.014 nan 8.380 nan 0.000 0.426 38 S N 0.928 116.461 115.700 -0.278 0.000 2.368 38 S HA 0.050 4.520 4.470 0.000 0.000 0.224 38 S C 2.091 176.631 174.600 -0.100 0.000 1.029 38 S CA 0.517 58.576 58.200 -0.235 0.000 0.988 38 S CB -0.197 62.824 63.200 -0.298 0.000 0.838 38 S HN 0.247 nan 8.310 nan 0.000 0.462 39 L N 1.160 122.334 121.223 -0.081 0.000 2.042 39 L HA -0.170 4.170 4.340 0.000 0.000 0.210 39 L C 2.432 179.284 176.870 -0.029 0.000 1.076 39 L CA 1.301 56.120 54.840 -0.034 0.000 0.749 39 L CB -0.466 41.572 42.059 -0.034 0.000 0.893 39 L HN 0.259 nan 8.230 nan 0.000 0.432 40 K N -0.399 119.973 120.400 -0.047 0.000 2.057 40 K HA -0.164 4.156 4.320 0.000 0.000 0.207 40 K C 2.072 178.650 176.600 -0.036 0.000 1.049 40 K CA 1.142 57.406 56.287 -0.038 0.000 0.931 40 K CB -0.026 32.448 32.500 -0.044 0.000 0.714 40 K HN 0.235 nan 8.250 nan 0.000 0.440 41 E N 0.900 121.072 120.200 -0.046 0.000 2.152 41 E HA -0.166 4.184 4.350 0.000 0.000 0.192 41 E C 1.992 178.575 176.600 -0.028 0.000 0.983 41 E CA 1.127 57.502 56.400 -0.042 0.000 0.818 41 E CB -0.033 29.636 29.700 -0.053 0.000 0.758 41 E HN 0.403 nan 8.360 nan 0.000 0.467 42 Q N 0.560 120.354 119.800 -0.010 0.000 2.119 42 Q HA -0.117 4.223 4.340 0.000 0.000 0.201 42 Q C 1.955 177.959 176.000 0.007 0.000 0.972 42 Q CA 1.089 56.900 55.803 0.014 0.000 0.847 42 Q CB -0.047 28.738 28.738 0.079 0.000 0.903 42 Q HN 0.348 nan 8.270 nan 0.000 0.433 43 E N 0.840 121.041 120.200 0.001 0.000 2.153 43 E HA -0.170 4.180 4.350 0.000 0.000 0.194 43 E C 1.669 178.263 176.600 -0.010 0.000 0.988 43 E CA 0.820 57.219 56.400 -0.002 0.000 0.811 43 E CB 0.059 29.756 29.700 -0.005 0.000 0.746 43 E HN 0.227 nan 8.360 nan 0.000 0.466 44 K N 0.345 120.734 120.400 -0.017 0.000 2.211 44 K HA -0.110 4.210 4.320 0.000 0.000 0.204 44 K C 1.465 178.051 176.600 -0.023 0.000 1.047 44 K CA 0.840 57.114 56.287 -0.022 0.000 0.935 44 K CB 0.024 32.507 32.500 -0.029 0.000 0.728 44 K HN 0.178 nan 8.250 nan 0.000 0.452 45 L N -0.658 120.551 121.223 -0.023 0.000 2.700 45 L HA 0.233 4.573 4.340 0.000 0.000 0.234 45 L C 0.969 177.828 176.870 -0.018 0.000 1.156 45 L CA 0.029 54.852 54.840 -0.028 0.000 0.946 45 L CB 0.319 42.352 42.059 -0.044 0.000 1.216 45 L HN 0.334 nan 8.230 nan 0.000 0.493 46 G N 1.109 109.904 108.800 -0.008 0.000 2.162 46 G HA2 -0.288 3.672 3.960 0.000 0.000 0.260 46 G HA3 -0.288 3.672 3.960 0.000 0.000 0.260 46 G C 0.207 175.115 174.900 0.012 0.000 0.976 46 G CA -0.108 44.992 45.100 -0.000 0.000 0.655 46 G HN 0.328 nan 8.290 nan 0.000 0.533 47 I N 0.661 121.243 120.570 0.020 0.000 2.304 47 I HA 0.347 4.517 4.170 0.000 0.000 0.291 47 I C 0.320 176.475 176.117 0.063 0.000 1.018 47 I CA -0.180 61.154 61.300 0.056 0.000 1.260 47 I CB 1.323 39.368 38.000 0.075 0.000 1.390 47 I HN -0.067 nan 8.210 nan 0.000 0.475 48 K N 7.403 127.837 120.400 0.056 0.000 2.530 48 K HA 0.474 4.794 4.320 0.000 0.000 0.230 48 K C -0.678 175.940 176.600 0.030 0.000 1.002 48 K CA -0.467 55.841 56.287 0.035 0.000 1.014 48 K CB 1.169 33.680 32.500 0.019 0.000 1.286 48 K HN 0.512 nan 8.250 nan 0.000 0.480 49 L N 1.261 122.500 121.223 0.025 0.000 2.473 49 L HA 0.067 4.407 4.340 0.000 0.000 0.268 49 L C 0.731 177.585 176.870 -0.026 0.000 1.215 49 L CA -0.127 54.703 54.840 -0.017 0.000 0.823 49 L CB 0.383 42.403 42.059 -0.065 0.000 1.099 49 L HN 0.548 nan 8.230 nan 0.000 0.483 50 D N 1.936 122.312 120.400 -0.040 0.000 2.359 50 D HA 0.007 4.647 4.640 0.000 0.000 0.250 50 D C 0.800 177.077 176.300 -0.038 0.000 1.264 50 D CA 0.102 54.083 54.000 -0.032 0.000 0.911 50 D CB 0.866 41.647 40.800 -0.032 0.000 1.056 50 D HN 0.399 nan 8.370 nan 0.000 0.499 51 K N 2.525 122.908 120.400 -0.029 0.000 2.097 51 K HA -0.134 4.186 4.320 0.000 0.000 0.206 51 K C 1.110 177.694 176.600 -0.027 0.000 1.049 51 K CA 0.874 57.144 56.287 -0.029 0.000 0.933 51 K CB 0.278 32.766 32.500 -0.022 0.000 0.717 51 K HN 0.422 nan 8.250 nan 0.000 0.442 52 D N 0.936 121.323 120.400 -0.022 0.000 2.117 52 D HA -0.149 4.491 4.640 0.000 0.000 0.197 52 D C 2.093 178.380 176.300 -0.022 0.000 0.987 52 D CA 1.085 55.074 54.000 -0.018 0.000 0.829 52 D CB 0.011 40.803 40.800 -0.013 0.000 0.961 52 D HN 0.173 nan 8.370 nan 0.000 0.460 53 Q N 0.149 119.932 119.800 -0.028 0.000 2.123 53 Q HA -0.072 4.268 4.340 0.000 0.000 0.199 53 Q C 2.377 178.352 176.000 -0.041 0.000 0.966 53 Q CA 0.267 56.050 55.803 -0.033 0.000 0.845 53 Q CB -0.451 28.262 28.738 -0.041 0.000 0.907 53 Q HN 0.271 nan 8.270 nan 0.000 0.439 54 L N 0.715 121.909 121.223 -0.049 0.000 2.012 54 L HA -0.163 4.177 4.340 0.000 0.000 0.210 54 L C 2.069 178.917 176.870 -0.036 0.000 1.073 54 L CA 1.575 56.383 54.840 -0.053 0.000 0.748 54 L CB -0.668 41.357 42.059 -0.056 0.000 0.891 54 L HN 0.139 nan 8.230 nan 0.000 0.431 55 I N -0.317 120.234 120.570 -0.030 0.000 2.252 55 I HA -0.245 3.925 4.170 0.000 0.000 0.245 55 I C 2.522 178.629 176.117 -0.017 0.000 1.102 55 I CA 1.375 62.659 61.300 -0.026 0.000 1.385 55 I CB -1.055 36.931 38.000 -0.023 0.000 1.064 55 I HN 0.416 nan 8.210 nan 0.000 0.414 56 A N 0.555 123.367 122.820 -0.013 0.000 1.972 56 A HA -0.106 4.214 4.320 0.000 0.000 0.219 56 A C 2.417 180.002 177.584 0.002 0.000 1.169 56 A CA 1.710 53.745 52.037 -0.003 0.000 0.635 56 A CB -1.171 17.825 19.000 -0.005 0.000 0.810 56 A HN 0.445 nan 8.150 nan 0.000 0.446 57 G N -0.546 108.250 108.800 -0.008 0.000 2.402 57 G HA2 -0.074 3.886 3.960 0.000 0.000 0.216 57 G HA3 -0.074 3.886 3.960 0.000 0.000 0.216 57 G C 1.501 176.407 174.900 0.011 0.000 1.162 57 G CA 1.167 46.265 45.100 -0.003 0.000 0.777 57 G HN 0.299 nan 8.290 nan 0.000 0.539 58 V N 0.589 120.503 119.914 -0.001 0.000 2.261 58 V HA -0.274 3.846 4.120 0.000 0.000 0.246 58 V C 2.900 179.020 176.094 0.043 0.000 1.047 58 V CA 2.352 64.650 62.300 -0.003 0.000 1.015 58 V CB -0.757 31.037 31.823 -0.049 0.000 0.642 58 V HN 0.406 nan 8.190 nan 0.000 0.446 59 Q N -0.456 119.367 119.800 0.039 0.000 2.096 59 Q HA -0.238 4.102 4.340 0.000 0.000 0.204 59 Q C 2.097 178.162 176.000 0.109 0.000 0.982 59 Q CA 1.938 57.792 55.803 0.085 0.000 0.850 59 Q CB -0.253 28.515 28.738 0.051 0.000 0.901 59 Q HN 0.628 nan 8.270 nan 0.000 0.422 60 D N 0.226 120.666 120.400 0.066 0.000 2.097 60 D HA -0.128 4.512 4.640 0.000 0.000 0.195 60 D C 1.783 178.120 176.300 0.062 0.000 0.989 60 D CA 1.414 55.444 54.000 0.050 0.000 0.827 60 D CB -0.332 40.484 40.800 0.027 0.000 0.966 60 D HN 0.267 nan 8.370 nan 0.000 0.456 61 A N 0.283 123.149 122.820 0.076 0.000 1.908 61 A HA -0.192 4.128 4.320 0.000 0.000 0.218 61 A C 2.059 179.719 177.584 0.127 0.000 1.181 61 A CA 1.009 53.096 52.037 0.083 0.000 0.627 61 A CB -0.975 18.073 19.000 0.081 0.000 0.818 61 A HN 0.227 nan 8.150 nan 0.000 0.445 62 F N 0.335 120.277 119.950 -0.013 0.000 2.365 62 F HA 0.125 4.652 4.527 -0.000 0.000 0.300 62 F C 2.136 177.931 175.800 -0.009 0.000 1.090 62 F CA 0.594 58.587 58.000 -0.012 0.000 1.408 62 F CB -0.083 38.909 39.000 -0.014 0.000 1.060 62 F HN 0.217 nan 8.300 nan 0.000 0.534 63 A N -0.843 121.984 122.820 0.011 0.000 2.423 63 A HA 0.189 4.509 4.320 0.000 0.000 0.246 63 A C 0.305 177.859 177.584 -0.050 0.000 1.278 63 A CA 0.382 52.386 52.037 -0.055 0.000 0.903 63 A CB -0.456 18.547 19.000 0.003 0.000 0.997 63 A HN 0.345 nan 8.150 nan 0.000 0.510 64 D N -0.124 120.252 120.400 -0.039 0.000 2.723 64 D HA -0.160 4.480 4.640 0.000 0.000 0.236 64 D C 0.314 176.606 176.300 -0.013 0.000 1.138 64 D CA 1.601 55.584 54.000 -0.028 0.000 0.676 64 D CB -1.230 39.542 40.800 -0.047 0.000 1.069 64 D HN 0.883 nan 8.370 nan 0.000 0.430 65 K N -1.350 119.050 120.400 -0.000 0.000 3.165 65 K HA 0.236 4.556 4.320 0.000 0.000 0.206 65 K C -0.118 176.486 176.600 0.007 0.000 1.123 65 K CA -0.537 55.751 56.287 0.001 0.000 0.978 65 K CB 0.966 33.467 32.500 0.002 0.000 0.749 65 K HN -0.046 nan 8.250 nan 0.000 0.454 66 S N 1.306 117.010 115.700 0.008 0.000 2.552 66 S HA 0.057 4.527 4.470 0.000 0.000 0.289 66 S C 0.731 175.333 174.600 0.003 0.000 1.304 66 S CA -0.062 58.142 58.200 0.008 0.000 1.063 66 S CB 0.658 63.863 63.200 0.008 0.000 0.848 66 S HN 0.504 nan 8.310 nan 0.000 0.499 67 K N 3.197 123.598 120.400 0.002 0.000 2.459 67 K HA 0.219 4.539 4.320 0.000 0.000 0.193 67 K C -0.150 176.449 176.600 -0.001 0.000 1.030 67 K CA 0.442 56.728 56.287 -0.000 0.000 1.026 67 K CB 0.017 32.516 32.500 -0.002 0.000 0.809 67 K HN 0.502 nan 8.250 nan 0.000 0.504 68 L N 1.172 122.394 121.223 -0.001 0.000 2.346 68 L HA 0.218 4.558 4.340 0.000 0.000 0.274 68 L C 0.346 177.217 176.870 0.001 0.000 1.007 68 L CA -0.892 53.948 54.840 -0.001 0.000 0.818 68 L CB 1.892 43.949 42.059 -0.003 0.000 1.284 68 L HN 0.030 nan 8.230 nan 0.000 0.424 69 S N -0.244 115.457 115.700 0.001 0.000 2.589 69 S HA 0.060 4.530 4.470 0.000 0.000 0.265 69 S C 0.511 175.113 174.600 0.004 0.000 1.342 69 S CA -0.575 57.626 58.200 0.002 0.000 1.005 69 S CB 1.062 64.263 63.200 0.002 0.000 0.909 69 S HN 0.608 nan 8.310 nan 0.000 0.555 70 D N 0.438 120.841 120.400 0.004 0.000 2.149 70 D HA -0.134 4.506 4.640 0.000 0.000 0.198 70 D C 1.950 178.255 176.300 0.007 0.000 0.990 70 D CA 1.614 55.617 54.000 0.006 0.000 0.839 70 D CB -0.338 40.465 40.800 0.005 0.000 0.948 70 D HN 0.796 nan 8.370 nan 0.000 0.460 71 Q N 0.381 120.185 119.800 0.007 0.000 2.046 71 Q HA -0.160 4.180 4.340 0.000 0.000 0.200 71 Q C 1.834 177.840 176.000 0.010 0.000 0.975 71 Q CA 1.204 57.012 55.803 0.008 0.000 0.836 71 Q CB 0.090 28.832 28.738 0.007 0.000 0.896 71 Q HN 0.293 nan 8.270 nan 0.000 0.428 72 E N 0.286 120.491 120.200 0.008 0.000 2.085 72 E HA -0.195 4.155 4.350 0.000 0.000 0.194 72 E C 2.023 178.629 176.600 0.009 0.000 0.994 72 E CA 1.349 57.754 56.400 0.008 0.000 0.801 72 E CB -0.096 29.606 29.700 0.004 0.000 0.743 72 E HN 0.430 nan 8.360 nan 0.000 0.453 73 I N 1.084 121.659 120.570 0.007 0.000 2.142 73 I HA -0.308 3.862 4.170 0.000 0.000 0.240 73 I C 2.732 178.859 176.117 0.017 0.000 1.078 73 I CA 1.425 62.730 61.300 0.007 0.000 1.343 73 I CB -0.293 37.711 38.000 0.006 0.000 1.046 73 I HN 0.171 nan 8.210 nan 0.000 0.405 74 E N 0.897 121.107 120.200 0.018 0.000 2.058 74 E HA -0.307 4.043 4.350 0.000 0.000 0.194 74 E C 2.168 178.786 176.600 0.029 0.000 0.997 74 E CA 1.616 58.029 56.400 0.023 0.000 0.801 74 E CB -0.096 29.614 29.700 0.018 0.000 0.746 74 E HN 0.534 nan 8.360 nan 0.000 0.450 75 Q N -0.346 119.470 119.800 0.025 0.000 2.079 75 Q HA -0.096 4.244 4.340 0.000 0.000 0.200 75 Q C 2.323 178.347 176.000 0.041 0.000 0.974 75 Q CA 1.842 57.662 55.803 0.029 0.000 0.840 75 Q CB -0.005 28.746 28.738 0.022 0.000 0.898 75 Q HN 0.329 nan 8.270 nan 0.000 0.430 76 T N 1.761 116.338 114.554 0.038 0.000 2.746 76 T HA -0.104 4.246 4.350 0.000 0.000 0.267 76 T C 1.876 176.628 174.700 0.088 0.000 1.039 76 T CA 0.861 62.990 62.100 0.048 0.000 1.142 76 T CB -0.158 68.721 68.868 0.018 0.000 0.866 76 T HN 0.183 nan 8.240 nan 0.000 0.444 77 L N 0.457 121.726 121.223 0.078 0.000 2.093 77 L HA -0.117 4.223 4.340 0.000 0.000 0.208 77 L C 2.842 179.797 176.870 0.142 0.000 1.085 77 L CA 1.245 56.161 54.840 0.126 0.000 0.755 77 L CB -0.539 41.572 42.059 0.086 0.000 0.904 77 L HN 0.249 nan 8.230 nan 0.000 0.435 78 Q N -0.000 119.852 119.800 0.088 0.000 2.050 78 Q HA -0.169 4.171 4.340 0.000 0.000 0.202 78 Q C 2.348 178.387 176.000 0.065 0.000 0.980 78 Q CA 2.218 58.059 55.803 0.063 0.000 0.840 78 Q CB -0.315 28.448 28.738 0.042 0.000 0.898 78 Q HN 0.488 nan 8.270 nan 0.000 0.424 79 A N -0.506 122.360 122.820 0.078 0.000 1.902 79 A HA -0.185 4.135 4.320 0.000 0.000 0.217 79 A C 1.955 179.593 177.584 0.091 0.000 1.181 79 A CA 1.384 53.464 52.037 0.070 0.000 0.623 79 A CB -0.932 18.112 19.000 0.074 0.000 0.818 79 A HN 0.503 nan 8.150 nan 0.000 0.443 80 F N 1.059 121.010 119.950 0.002 0.000 2.095 80 F HA -0.170 4.357 4.527 -0.000 0.000 0.298 80 F C 2.162 177.962 175.800 -0.000 0.000 1.104 80 F CA 2.241 60.241 58.000 0.001 0.000 1.232 80 F CB -0.437 38.564 39.000 0.002 0.000 0.987 80 F HN 0.374 nan 8.300 nan 0.000 0.475 81 E N -0.024 120.158 120.200 -0.031 0.000 2.153 81 E HA -0.181 4.169 4.350 0.000 0.000 0.194 81 E C 2.295 178.811 176.600 -0.142 0.000 0.988 81 E CA 1.046 57.383 56.400 -0.106 0.000 0.811 81 E CB -0.393 29.321 29.700 0.023 0.000 0.746 81 E HN 0.496 nan 8.360 nan 0.000 0.466 82 A N 1.333 124.097 122.820 -0.093 0.000 1.929 82 A HA -0.155 4.165 4.320 0.000 0.000 0.216 82 A C 2.087 179.600 177.584 -0.119 0.000 1.176 82 A CA 1.268 53.257 52.037 -0.080 0.000 0.628 82 A CB -0.339 18.638 19.000 -0.038 0.000 0.816 82 A HN 0.091 nan 8.150 nan 0.000 0.444 83 R N -0.211 120.188 120.500 -0.168 0.000 2.066 83 R HA -0.085 4.255 4.340 0.000 0.000 0.232 83 R C 1.877 178.029 176.300 -0.245 0.000 1.131 83 R CA 1.833 57.823 56.100 -0.184 0.000 0.955 83 R CB -0.445 29.745 30.300 -0.184 0.000 0.851 83 R HN 0.265 nan 8.270 nan 0.000 0.432 84 V N 1.720 121.394 119.914 -0.400 0.000 2.261 84 V HA -0.245 3.875 4.120 0.000 0.000 0.246 84 V C 2.288 178.268 176.094 -0.189 0.000 1.047 84 V CA 2.080 64.171 62.300 -0.348 0.000 1.015 84 V CB -0.433 31.116 31.823 -0.457 0.000 0.642 84 V HN 0.389 nan 8.190 nan 0.000 0.446 85 K N -0.061 120.246 120.400 -0.156 0.000 2.147 85 K HA -0.154 4.166 4.320 0.000 0.000 0.205 85 K C 2.481 179.033 176.600 -0.080 0.000 1.049 85 K CA 1.562 57.791 56.287 -0.097 0.000 0.936 85 K CB -0.331 32.125 32.500 -0.074 0.000 0.722 85 K HN 0.445 nan 8.250 nan 0.000 0.446 86 S N 0.463 116.112 115.700 -0.085 0.000 2.368 86 S HA -0.120 4.350 4.470 0.000 0.000 0.224 86 S C 2.069 176.632 174.600 -0.061 0.000 1.029 86 S CA 1.590 59.752 58.200 -0.064 0.000 0.988 86 S CB -0.121 63.043 63.200 -0.059 0.000 0.838 86 S HN 0.168 nan 8.310 nan 0.000 0.462 87 S N 1.373 117.027 115.700 -0.077 0.000 2.356 87 S HA 0.020 4.490 4.470 0.000 0.000 0.223 87 S C 2.274 176.839 174.600 -0.058 0.000 1.032 87 S CA 1.147 59.308 58.200 -0.065 0.000 1.005 87 S CB -0.820 62.333 63.200 -0.079 0.000 0.867 87 S HN 0.737 nan 8.310 nan 0.000 0.449 88 A N 2.063 124.843 122.820 -0.067 0.000 1.883 88 A HA -0.264 4.056 4.320 0.000 0.000 0.217 88 A C 2.167 179.724 177.584 -0.045 0.000 1.186 88 A CA 1.997 54.000 52.037 -0.056 0.000 0.624 88 A CB -0.897 18.067 19.000 -0.061 0.000 0.822 88 A HN 0.761 nan 8.150 nan 0.000 0.444 89 Q N -0.759 119.015 119.800 -0.044 0.000 2.079 89 Q HA 0.014 4.354 4.340 0.000 0.000 0.200 89 Q C 2.111 178.094 176.000 -0.030 0.000 0.974 89 Q CA 1.618 57.400 55.803 -0.034 0.000 0.840 89 Q CB -0.591 28.128 28.738 -0.032 0.000 0.898 89 Q HN 0.474 nan 8.270 nan 0.000 0.430 90 A N 1.742 124.543 122.820 -0.031 0.000 1.908 90 A HA -0.140 4.180 4.320 0.000 0.000 0.218 90 A C 1.509 179.078 177.584 -0.024 0.000 1.181 90 A CA 1.283 53.305 52.037 -0.025 0.000 0.627 90 A CB -0.510 18.475 19.000 -0.025 0.000 0.818 90 A HN 0.442 nan 8.150 nan 0.000 0.445 94 K N 0.894 121.285 120.400 -0.014 0.000 2.031 94 K HA -0.115 4.205 4.320 0.000 0.000 0.205 94 K C 1.009 177.601 176.600 -0.012 0.000 1.049 94 K CA 1.872 58.152 56.287 -0.012 0.000 0.939 94 K CB -0.008 32.484 32.500 -0.013 0.000 0.717 94 K HN 0.078 nan 8.250 nan 0.000 0.438 95 D N 0.619 121.009 120.400 -0.016 0.000 2.117 95 D HA -0.137 4.503 4.640 0.000 0.000 0.197 95 D C 1.763 178.053 176.300 -0.017 0.000 0.987 95 D CA 1.383 55.372 54.000 -0.019 0.000 0.829 95 D CB -0.243 40.542 40.800 -0.025 0.000 0.961 95 D HN 0.304 nan 8.370 nan 0.000 0.460 96 A N 1.079 123.889 122.820 -0.016 0.000 1.865 96 A HA -0.121 4.199 4.320 0.000 0.000 0.217 96 A C 2.334 179.915 177.584 -0.006 0.000 1.191 96 A CA 2.697 54.727 52.037 -0.012 0.000 0.623 96 A CB -0.998 17.996 19.000 -0.011 0.000 0.826 96 A HN 0.246 nan 8.150 nan 0.000 0.444 97 A N -0.151 122.666 122.820 -0.005 0.000 1.883 97 A HA -0.211 4.109 4.320 0.000 0.000 0.217 97 A C 1.802 179.387 177.584 0.002 0.000 1.186 97 A CA 2.036 54.072 52.037 -0.000 0.000 0.624 97 A CB -0.683 18.316 19.000 -0.001 0.000 0.822 97 A HN 0.486 nan 8.150 nan 0.000 0.444 98 D N -0.013 120.387 120.400 -0.001 0.000 2.117 98 D HA -0.110 4.530 4.640 0.000 0.000 0.198 98 D C 1.635 177.936 176.300 0.001 0.000 0.982 98 D CA 1.191 55.191 54.000 0.001 0.000 0.828 98 D CB -0.409 40.389 40.800 -0.003 0.000 0.967 98 D HN 0.359 nan 8.370 nan 0.000 0.464 99 N N 0.648 119.345 118.700 -0.006 0.000 2.188 99 N HA -0.137 4.603 4.740 0.000 0.000 0.184 99 N C 1.708 177.219 175.510 0.001 0.000 1.018 99 N CA 0.648 53.692 53.050 -0.010 0.000 0.858 99 N CB -0.205 38.269 38.487 -0.021 0.000 0.989 99 N HN 0.233 nan 8.380 nan 0.000 0.426 100 E N 0.914 121.118 120.200 0.006 0.000 2.077 100 E HA -0.033 4.317 4.350 0.000 0.000 0.193 100 E C 1.760 178.375 176.600 0.026 0.000 0.989 100 E CA 1.330 57.740 56.400 0.016 0.000 0.800 100 E CB -0.225 29.484 29.700 0.014 0.000 0.746 100 E HN 0.317 nan 8.360 nan 0.000 0.452 101 A N 0.622 123.456 122.820 0.023 0.000 1.873 101 A HA -0.158 4.162 4.320 0.000 0.000 0.215 101 A C 2.061 179.671 177.584 0.043 0.000 1.186 101 A CA 1.724 53.779 52.037 0.030 0.000 0.616 101 A CB -0.391 18.623 19.000 0.023 0.000 0.823 101 A HN 0.177 nan 8.150 nan 0.000 0.442 102 K N -0.622 119.801 120.400 0.038 0.000 2.097 102 K HA -0.064 4.256 4.320 0.000 0.000 0.205 102 K C 2.101 178.750 176.600 0.082 0.000 1.050 102 K CA 1.008 57.327 56.287 0.054 0.000 0.938 102 K CB -0.404 32.113 32.500 0.029 0.000 0.718 102 K HN 0.461 nan 8.250 nan 0.000 0.442 103 G N 1.793 110.626 108.800 0.055 0.000 2.421 103 G HA2 -0.295 3.665 3.960 0.000 0.000 0.216 103 G HA3 -0.295 3.665 3.960 0.000 0.000 0.216 103 G C 1.430 176.410 174.900 0.133 0.000 1.171 103 G CA 0.786 45.930 45.100 0.073 0.000 0.775 103 G HN 0.215 nan 8.290 nan 0.000 0.543 104 K N 0.432 120.891 120.400 0.097 0.000 2.032 104 K HA -0.142 4.178 4.320 0.000 0.000 0.209 104 K C 2.363 179.030 176.600 0.111 0.000 1.048 104 K CA 1.711 58.056 56.287 0.096 0.000 0.927 104 K CB -0.228 32.311 32.500 0.065 0.000 0.712 104 K HN 0.455 nan 8.250 nan 0.000 0.441 105 E N -0.548 119.716 120.200 0.107 0.000 2.058 105 E HA -0.269 4.081 4.350 0.000 0.000 0.194 105 E C 1.961 178.644 176.600 0.137 0.000 0.997 105 E CA 1.538 57.999 56.400 0.100 0.000 0.801 105 E CB -0.291 29.463 29.700 0.089 0.000 0.746 105 E HN 0.432 nan 8.360 nan 0.000 0.450 106 Y N 1.097 121.427 120.300 0.050 0.000 2.145 106 Y HA -0.189 4.361 4.550 0.000 0.000 0.286 106 Y C 2.284 178.246 175.900 0.103 0.000 1.145 106 Y CA 2.033 60.169 58.100 0.060 0.000 1.148 106 Y CB -0.022 38.459 38.460 0.035 0.000 0.981 106 Y HN -0.061 nan 8.280 nan 0.000 0.507 107 R N -0.059 120.619 120.500 0.298 0.000 2.096 107 R HA -0.146 4.194 4.340 0.000 0.000 0.235 107 R C 2.112 178.496 176.300 0.140 0.000 1.127 107 R CA 1.358 57.606 56.100 0.247 0.000 0.968 107 R CB -0.281 30.157 30.300 0.229 0.000 0.861 107 R HN 0.401 nan 8.270 nan 0.000 0.440 108 E N 0.952 121.208 120.200 0.094 0.000 2.077 108 E HA -0.203 4.147 4.350 0.000 0.000 0.193 108 E C 1.843 178.451 176.600 0.014 0.000 0.989 108 E CA 1.175 57.603 56.400 0.047 0.000 0.800 108 E CB -0.027 29.698 29.700 0.042 0.000 0.746 108 E HN 0.258 nan 8.360 nan 0.000 0.452 109 K N -0.142 120.260 120.400 0.004 0.000 2.001 109 K HA -0.142 4.178 4.320 0.000 0.000 0.208 109 K C 2.145 178.733 176.600 -0.020 0.000 1.048 109 K CA 1.008 57.281 56.287 -0.024 0.000 0.932 109 K CB -0.300 32.170 32.500 -0.050 0.000 0.715 109 K HN -0.011 nan 8.250 nan 0.000 0.437 110 F N 1.461 121.290 119.950 -0.203 0.000 2.134 110 F HA -0.100 4.427 4.527 -0.000 0.000 0.299 110 F C 1.919 177.656 175.800 -0.105 0.000 1.097 110 F CA 1.346 59.233 58.000 -0.187 0.000 1.264 110 F CB -0.641 38.217 39.000 -0.236 0.000 1.001 110 F HN 0.112 nan 8.300 nan 0.000 0.479 111 A N -0.151 122.577 122.820 -0.153 0.000 2.070 111 A HA -0.194 4.126 4.320 0.000 0.000 0.220 111 A C 2.196 179.635 177.584 -0.243 0.000 1.159 111 A CA 1.608 53.507 52.037 -0.231 0.000 0.656 111 A CB -0.669 18.285 19.000 -0.078 0.000 0.800 111 A HN 0.484 nan 8.150 nan 0.000 0.453 112 K N 0.105 120.394 120.400 -0.184 0.000 2.365 112 K HA 0.031 4.351 4.320 0.000 0.000 0.197 112 K C 0.151 176.647 176.600 -0.173 0.000 1.042 112 K CA 0.175 56.374 56.287 -0.145 0.000 0.987 112 K CB 0.118 32.564 32.500 -0.090 0.000 0.779 112 K HN 0.622 nan 8.250 nan 0.000 0.484 113 E N 1.775 121.826 120.200 -0.248 0.000 2.408 113 E HA -0.018 4.332 4.350 0.000 0.000 0.259 113 E C -0.267 176.201 176.600 -0.219 0.000 1.110 113 E CA -0.075 56.192 56.400 -0.222 0.000 0.929 113 E CB 0.579 30.131 29.700 -0.246 0.000 0.971 113 E HN -0.013 nan 8.360 nan 0.000 0.438 114 K N 0.561 120.878 120.400 -0.140 0.000 2.489 114 K HA -0.043 4.277 4.320 0.000 0.000 0.278 114 K C 0.766 177.286 176.600 -0.133 0.000 1.000 114 K CA 1.012 57.231 56.287 -0.113 0.000 1.012 114 K CB 0.056 32.515 32.500 -0.068 0.000 0.903 114 K HN 0.732 nan 8.250 nan 0.000 0.485 115 G N 1.937 110.662 108.800 -0.125 0.000 2.189 115 G HA2 -0.248 3.712 3.960 0.000 0.000 0.267 115 G HA3 -0.248 3.712 3.960 0.000 0.000 0.267 115 G C -0.092 174.694 174.900 -0.190 0.000 0.975 115 G CA 0.333 45.361 45.100 -0.120 0.000 0.644 115 G HN 0.495 nan 8.290 nan 0.000 0.537 116 V N 0.684 120.422 119.914 -0.294 0.000 2.481 116 V HA 0.621 4.741 4.120 0.000 0.000 0.286 116 V C 0.440 176.287 176.094 -0.413 0.000 1.042 116 V CA -0.384 61.658 62.300 -0.431 0.000 0.928 116 V CB 1.690 33.062 31.823 -0.752 0.000 0.986 116 V HN 0.323 nan 8.190 nan 0.000 0.462 117 K N 1.812 121.871 120.400 -0.569 0.000 2.340 117 K HA 0.705 5.025 4.320 0.000 0.000 0.244 117 K C -0.864 175.434 176.600 -0.504 0.000 0.973 117 K CA -0.724 55.216 56.287 -0.578 0.000 0.828 117 K CB 2.253 34.289 32.500 -0.772 0.000 1.226 117 K HN 0.627 nan 8.250 nan 0.000 0.437 118 T N 1.095 115.511 114.554 -0.231 0.000 2.792 118 T HA 0.220 4.570 4.350 0.000 0.000 0.280 118 T C -0.122 174.616 174.700 0.062 0.000 0.990 118 T CA -0.643 61.430 62.100 -0.045 0.000 0.960 118 T CB 1.275 70.128 68.868 -0.024 0.000 0.939 118 T HN 0.689 nan 8.240 nan 0.000 0.439 119 S N 1.819 117.630 115.700 0.184 0.000 2.655 119 S HA 0.254 4.724 4.470 0.000 0.000 0.265 119 S C 1.852 176.511 174.600 0.098 0.000 1.240 119 S CA -0.037 58.272 58.200 0.182 0.000 0.986 119 S CB 0.822 64.145 63.200 0.205 0.000 0.985 119 S HN 0.726 nan 8.310 nan 0.000 0.562 120 S N -0.167 115.579 115.700 0.076 0.000 2.469 120 S HA -0.125 4.345 4.470 0.000 0.000 0.238 120 S C 1.608 176.236 174.600 0.048 0.000 0.998 120 S CA 1.327 59.558 58.200 0.051 0.000 0.957 120 S CB -1.512 61.712 63.200 0.039 0.000 0.764 120 S HN 1.062 nan 8.310 nan 0.000 0.514 121 T N -3.513 111.075 114.554 0.057 0.000 3.081 121 T HA 0.524 4.874 4.350 0.000 0.000 0.250 121 T C 1.593 176.329 174.700 0.060 0.000 1.100 121 T CA 0.676 62.806 62.100 0.050 0.000 1.038 121 T CB -0.029 68.867 68.868 0.045 0.000 0.962 121 T HN 1.153 nan 8.240 nan 0.000 0.516 122 G N 0.874 109.719 108.800 0.076 0.000 2.195 122 G HA2 -0.177 3.783 3.960 0.000 0.000 0.224 122 G HA3 -0.177 3.783 3.960 0.000 0.000 0.224 122 G C -0.137 174.832 174.900 0.116 0.000 0.990 122 G CA -0.129 45.021 45.100 0.083 0.000 0.639 122 G HN 0.731 nan 8.290 nan 0.000 0.514 123 L N 2.002 123.307 121.223 0.137 0.000 2.499 123 L HA 0.574 4.914 4.340 0.000 0.000 0.273 123 L C 0.384 177.405 176.870 0.251 0.000 1.195 123 L CA -0.045 54.908 54.840 0.188 0.000 0.882 123 L CB 1.165 43.330 42.059 0.177 0.000 1.133 123 L HN 0.141 nan 8.230 nan 0.000 0.483 124 V N 6.924 126.999 119.914 0.267 0.000 2.459 124 V HA 0.522 4.642 4.120 0.000 0.000 0.295 124 V C -0.645 175.671 176.094 0.369 0.000 1.029 124 V CA -0.444 62.007 62.300 0.252 0.000 0.874 124 V CB 1.034 33.014 31.823 0.261 0.000 0.985 124 V HN 0.793 nan 8.190 nan 0.000 0.438 125 Y N 1.662 122.055 120.300 0.154 0.000 2.597 125 Y HA 0.751 5.301 4.550 0.000 0.000 0.340 125 Y C -0.759 175.209 175.900 0.114 0.000 1.097 125 Y CA -1.294 56.903 58.100 0.161 0.000 1.037 125 Y CB 1.918 40.430 38.460 0.087 0.000 1.305 125 Y HN 0.543 nan 8.280 nan 0.000 0.463 126 Q N 2.729 122.701 119.800 0.287 0.000 2.397 126 Q HA 0.553 4.893 4.340 0.000 0.000 0.260 126 Q C -1.879 174.241 176.000 0.199 0.000 1.002 126 Q CA -0.804 55.089 55.803 0.150 0.000 0.716 126 Q CB 1.901 30.762 28.738 0.205 0.000 1.258 126 Q HN 0.819 nan 8.270 nan 0.000 0.477 127 V N 4.837 124.866 119.914 0.191 0.000 2.485 127 V HA -0.002 4.118 4.120 0.000 0.000 0.287 127 V C 0.964 177.113 176.094 0.092 0.000 1.022 127 V CA 0.260 62.649 62.300 0.149 0.000 1.067 127 V CB 1.068 32.974 31.823 0.138 0.000 0.967 127 V HN 0.772 nan 8.190 nan 0.000 0.479 128 V N 3.901 123.863 119.914 0.080 0.000 2.581 128 V HA 0.151 4.271 4.120 0.000 0.000 0.240 128 V C 0.714 176.835 176.094 0.046 0.000 1.054 128 V CA 0.945 63.283 62.300 0.064 0.000 1.076 128 V CB 0.012 31.877 31.823 0.069 0.000 0.748 128 V HN 0.906 nan 8.190 nan 0.000 0.474 129 E N -1.144 119.080 120.200 0.041 0.000 2.263 129 E HA 0.579 4.929 4.350 0.000 0.000 0.268 129 E C 0.396 177.010 176.600 0.023 0.000 0.884 129 E CA 0.231 56.648 56.400 0.029 0.000 0.766 129 E CB 2.070 31.785 29.700 0.025 0.000 1.196 129 E HN 0.141 nan 8.360 nan 0.000 0.416 130 A N 3.275 126.107 122.820 0.020 0.000 1.930 130 A HA 0.225 4.545 4.320 0.000 0.000 0.217 130 A C 1.215 178.800 177.584 0.002 0.000 1.175 130 A CA 1.528 53.573 52.037 0.013 0.000 0.627 130 A CB -0.806 18.202 19.000 0.014 0.000 0.815 130 A HN 0.937 nan 8.150 nan 0.000 0.443 131 G N -1.547 107.255 108.800 0.003 0.000 2.681 131 G HA2 -0.102 3.858 3.960 0.000 0.000 0.220 131 G HA3 -0.102 3.858 3.960 0.000 0.000 0.220 131 G C -0.254 174.644 174.900 -0.004 0.000 1.353 131 G CA 0.175 45.273 45.100 -0.002 0.000 0.872 131 G HN 0.982 nan 8.290 nan 0.000 0.557 132 K N -0.564 119.832 120.400 -0.007 0.000 2.557 132 K HA 0.641 4.961 4.320 0.000 0.000 0.257 132 K C 0.235 176.828 176.600 -0.011 0.000 0.933 132 K CA 0.556 56.839 56.287 -0.007 0.000 0.820 132 K CB 1.208 33.706 32.500 -0.004 0.000 1.330 132 K HN 2.654 nan 8.250 nan 0.000 0.432 133 G N 1.882 110.675 108.800 -0.011 0.000 2.260 133 G HA2 -0.028 3.932 3.960 0.000 0.000 0.250 133 G HA3 -0.028 3.932 3.960 0.000 0.000 0.250 133 G C -1.580 173.311 174.900 -0.015 0.000 1.340 133 G CA -0.860 44.232 45.100 -0.013 0.000 1.056 133 G HN 0.447 nan 8.290 nan 0.000 0.471 134 E N 0.628 120.817 120.200 -0.017 0.000 2.354 134 E HA 0.527 4.877 4.350 0.000 0.000 0.269 134 E C 0.797 177.384 176.600 -0.022 0.000 1.036 134 E CA 0.333 56.722 56.400 -0.018 0.000 0.876 134 E CB 1.279 30.968 29.700 -0.018 0.000 1.009 134 E HN 1.107 nan 8.360 nan 0.000 0.416 135 A N 4.862 127.669 122.820 -0.021 0.000 2.522 135 A HA 0.256 4.576 4.320 0.000 0.000 0.256 135 A C -2.019 175.548 177.584 -0.028 0.000 1.086 135 A CA -0.953 51.069 52.037 -0.025 0.000 0.763 135 A CB -0.532 18.454 19.000 -0.022 0.000 1.024 135 A HN 0.268 nan 8.150 nan 0.000 0.502 136 P HA 0.220 nan 4.420 nan 0.000 0.268 136 P C -0.421 176.865 177.300 -0.024 0.000 1.205 136 P CA 0.085 63.165 63.100 -0.033 0.000 0.771 136 P CB 0.612 32.286 31.700 -0.044 0.000 0.858 137 K N 1.140 121.530 120.400 -0.016 0.000 2.352 137 K HA 0.416 4.736 4.320 0.000 0.000 0.240 137 K C -0.075 176.526 176.600 0.003 0.000 1.017 137 K CA -0.808 55.474 56.287 -0.008 0.000 0.851 137 K CB 1.048 33.543 32.500 -0.008 0.000 1.261 137 K HN 0.004 nan 8.250 nan 0.000 0.451 138 D N 0.908 121.313 120.400 0.008 0.000 2.133 138 D HA -0.179 4.461 4.640 0.000 0.000 0.195 138 D C 1.729 178.044 176.300 0.025 0.000 0.997 138 D CA 2.219 56.231 54.000 0.020 0.000 0.840 138 D CB -0.205 40.603 40.800 0.014 0.000 0.947 138 D HN 0.663 nan 8.370 nan 0.000 0.452 139 S N 0.000 115.709 115.700 0.015 0.000 2.603 139 S HA -0.036 4.434 4.470 0.000 0.000 0.220 139 S C 0.453 175.058 174.600 0.010 0.000 0.967 139 S CA -0.247 57.962 58.200 0.014 0.000 0.920 139 S CB 0.107 63.312 63.200 0.007 0.000 0.773 139 S HN -0.067 nan 8.310 nan 0.000 0.529 140 D N 2.436 122.838 120.400 0.003 0.000 2.362 140 D HA 0.256 4.896 4.640 0.000 0.000 0.242 140 D C -0.323 175.963 176.300 -0.023 0.000 1.132 140 D CA 0.457 54.449 54.000 -0.014 0.000 0.907 140 D CB 1.158 41.943 40.800 -0.026 0.000 1.195 140 D HN 0.101 nan 8.370 nan 0.000 0.429 141 T N 0.883 115.409 114.554 -0.048 0.000 2.743 141 T HA 0.416 4.766 4.350 0.000 0.000 0.293 141 T C 0.170 174.773 174.700 -0.162 0.000 0.945 141 T CA -0.688 61.358 62.100 -0.090 0.000 1.030 141 T CB 0.692 69.521 68.868 -0.065 0.000 0.912 141 T HN 0.201 nan 8.240 nan 0.000 0.483 142 V N 1.697 121.421 119.914 -0.318 0.000 2.769 142 V HA 0.886 5.006 4.120 0.000 0.000 0.312 142 V C -0.489 175.321 176.094 -0.473 0.000 1.058 142 V CA -0.877 61.203 62.300 -0.367 0.000 0.952 142 V CB 1.785 33.395 31.823 -0.356 0.000 1.019 142 V HN 0.544 nan 8.190 nan 0.000 0.445 143 V N 4.303 124.054 119.914 -0.272 0.000 2.487 143 V HA 0.796 4.916 4.120 0.000 0.000 0.298 143 V C -0.116 175.919 176.094 -0.098 0.000 1.028 143 V CA -0.097 62.099 62.300 -0.174 0.000 0.860 143 V CB 1.424 33.191 31.823 -0.095 0.000 0.991 143 V HN 1.236 nan 8.190 nan 0.000 0.427 144 V N 1.681 121.589 119.914 -0.009 0.000 3.114 144 V HA 0.746 4.866 4.120 0.000 0.000 0.308 144 V C -1.003 175.164 176.094 0.122 0.000 1.168 144 V CA -0.852 61.492 62.300 0.074 0.000 1.015 144 V CB 2.609 34.526 31.823 0.157 0.000 1.050 144 V HN 0.674 nan 8.190 nan 0.000 0.433 145 N N 1.814 120.544 118.700 0.049 0.000 2.456 145 N HA 0.778 5.518 4.740 0.000 0.000 0.296 145 N C -1.200 174.350 175.510 0.067 0.000 1.102 145 N CA -0.089 52.860 53.050 -0.170 0.000 0.924 145 N CB 1.846 40.175 38.487 -0.263 0.000 1.186 145 N HN 1.042 nan 8.380 nan 0.000 0.492 146 Y N -1.897 118.308 120.300 -0.159 0.000 2.641 146 Y HA 0.507 5.057 4.550 -0.000 0.000 0.333 146 Y C -1.411 174.624 175.900 0.225 0.000 1.174 146 Y CA -1.185 57.008 58.100 0.155 0.000 1.057 146 Y CB 1.257 39.925 38.460 0.346 0.000 1.322 146 Y HN 0.313 nan 8.280 nan 0.000 0.457 147 K N 1.430 122.087 120.400 0.428 0.000 2.443 147 K HA 0.754 5.074 4.320 0.000 0.000 0.252 147 K C -1.031 175.694 176.600 0.210 0.000 0.933 147 K CA -0.879 55.543 56.287 0.224 0.000 0.792 147 K CB 2.001 34.604 32.500 0.172 0.000 1.185 147 K HN 1.136 nan 8.250 nan 0.000 0.425 148 G N 1.943 110.640 108.800 -0.172 0.000 2.478 148 G HA2 0.515 4.475 3.960 0.000 0.000 0.317 148 G HA3 0.515 4.475 3.960 0.000 0.000 0.317 148 G C -0.783 173.456 174.900 -1.101 0.000 1.259 148 G CA -0.468 44.089 45.100 -0.906 0.000 0.933 148 G HN 0.585 nan 8.290 nan 0.000 0.478 149 T N -0.123 114.115 114.554 -0.527 0.000 2.883 149 T HA 0.702 5.052 4.350 0.000 0.000 0.296 149 T C 0.086 174.848 174.700 0.103 0.000 1.117 149 T CA -0.848 61.153 62.100 -0.164 0.000 1.006 149 T CB 1.387 70.186 68.868 -0.116 0.000 1.191 149 T HN 0.324 nan 8.240 nan 0.000 0.508 150 L N 1.538 122.839 121.223 0.129 0.000 2.479 150 L HA 0.428 4.768 4.340 0.000 0.000 0.249 150 L C 2.249 179.034 176.870 -0.142 0.000 1.178 150 L CA -1.017 53.827 54.840 0.006 0.000 0.811 150 L CB 0.399 42.458 42.059 0.000 0.000 1.187 150 L HN 0.816 nan 8.230 nan 0.000 0.480 151 I N -1.778 118.625 120.570 -0.277 0.000 2.756 151 I HA -0.163 4.008 4.170 0.000 0.000 0.262 151 I C 1.293 177.269 176.117 -0.236 0.000 1.225 151 I CA 1.014 62.005 61.300 -0.515 0.000 1.472 151 I CB -0.450 37.048 38.000 -0.837 0.000 1.094 151 I HN 0.712 nan 8.210 nan 0.000 0.454 152 D N 1.033 121.361 120.400 -0.119 0.000 2.339 152 D HA 0.129 4.769 4.640 0.000 0.000 0.217 152 D C 1.647 177.931 176.300 -0.027 0.000 1.050 152 D CA 0.591 54.563 54.000 -0.047 0.000 0.856 152 D CB 0.238 41.020 40.800 -0.032 0.000 0.922 152 D HN 0.516 nan 8.370 nan 0.000 0.518 153 G N 0.546 109.323 108.800 -0.038 0.000 2.194 153 G HA2 -0.309 3.651 3.960 0.000 0.000 0.236 153 G HA3 -0.309 3.651 3.960 0.000 0.000 0.236 153 G C 0.297 175.186 174.900 -0.019 0.000 0.987 153 G CA 0.125 45.211 45.100 -0.023 0.000 0.635 153 G HN 0.561 nan 8.290 nan 0.000 0.520 154 K N 1.944 122.340 120.400 -0.006 0.000 2.378 154 K HA 0.398 4.718 4.320 0.000 0.000 0.288 154 K C 0.444 177.062 176.600 0.030 0.000 1.057 154 K CA -0.115 56.180 56.287 0.013 0.000 0.971 154 K CB 0.292 32.807 32.500 0.025 0.000 0.975 154 K HN 0.382 nan 8.250 nan 0.000 0.475 155 E N 4.195 124.386 120.200 -0.016 0.000 2.324 155 E HA 0.016 4.366 4.350 0.000 0.000 0.271 155 E C -0.191 176.393 176.600 -0.027 0.000 1.028 155 E CA -0.156 56.188 56.400 -0.093 0.000 0.890 155 E CB 0.263 29.907 29.700 -0.093 0.000 1.004 155 E HN 0.694 nan 8.360 nan 0.000 0.431 156 F N 1.894 121.825 119.950 -0.032 0.000 2.712 156 F HA 0.458 4.985 4.527 -0.000 0.000 0.297 156 F C 0.020 175.830 175.800 0.017 0.000 1.114 156 F CA -0.660 57.326 58.000 -0.024 0.000 1.305 156 F CB 0.629 39.598 39.000 -0.051 0.000 1.086 156 F HN 0.229 nan 8.300 nan 0.000 0.599 157 D N 0.158 120.280 120.400 -0.465 0.000 2.655 157 D HA 0.345 4.985 4.640 0.000 0.000 0.229 157 D C -2.032 174.170 176.300 -0.163 0.000 1.229 157 D CA -0.513 53.423 54.000 -0.106 0.000 0.807 157 D CB 1.745 42.682 40.800 0.229 0.000 1.514 157 D HN 0.044 nan 8.370 nan 0.000 0.444 158 N N 0.725 119.327 118.700 -0.164 0.000 2.905 158 N HA 0.051 4.791 4.740 0.000 0.000 0.255 158 N C 0.150 175.451 175.510 -0.349 0.000 1.199 158 N CA 0.104 53.000 53.050 -0.257 0.000 0.911 158 N CB 1.087 39.527 38.487 -0.079 0.000 1.550 158 N HN 0.233 nan 8.380 nan 0.000 0.599 159 S N 2.346 117.602 115.700 -0.741 0.000 2.402 159 S HA -0.126 4.344 4.470 0.000 0.000 0.229 159 S C 1.423 175.831 174.600 -0.320 0.000 1.021 159 S CA 0.842 58.717 58.200 -0.542 0.000 0.974 159 S CB -0.567 62.250 63.200 -0.638 0.000 0.800 159 S HN 0.556 nan 8.310 nan 0.000 0.484 160 Y N 3.299 123.503 120.300 -0.160 0.000 2.165 160 Y HA -0.145 4.405 4.550 0.000 0.000 0.286 160 Y C 3.265 179.127 175.900 -0.063 0.000 1.155 160 Y CA 1.462 59.512 58.100 -0.083 0.000 1.164 160 Y CB -1.583 36.835 38.460 -0.071 0.000 0.978 160 Y HN 0.535 nan 8.280 nan 0.000 0.513 161 T N -1.653 112.940 114.554 0.064 0.000 2.962 161 T HA -0.126 4.224 4.350 0.000 0.000 0.270 161 T C 1.650 176.357 174.700 0.013 0.000 1.088 161 T CA 1.057 63.176 62.100 0.032 0.000 1.127 161 T CB -0.241 68.635 68.868 0.013 0.000 0.883 161 T HN 0.342 nan 8.240 nan 0.000 0.493 162 R N 0.766 121.261 120.500 -0.008 0.000 2.276 162 R HA 0.314 4.654 4.340 0.000 0.000 0.196 162 R C 1.897 178.201 176.300 0.005 0.000 0.961 162 R CA 0.433 56.532 56.100 -0.002 0.000 1.024 162 R CB -0.089 30.208 30.300 -0.005 0.000 0.940 162 R HN 0.567 nan 8.270 nan 0.000 0.480 163 G N 2.004 110.809 108.800 0.009 0.000 2.143 163 G HA2 -0.301 3.659 3.960 0.000 0.000 0.249 163 G HA3 -0.301 3.659 3.960 0.000 0.000 0.249 163 G C -0.223 174.684 174.900 0.012 0.000 0.981 163 G CA 0.524 45.637 45.100 0.022 0.000 0.665 163 G HN 0.515 nan 8.290 nan 0.000 0.528 164 E N -0.920 119.274 120.200 -0.010 0.000 2.390 164 E HA 0.611 4.961 4.350 0.000 0.000 0.280 164 E C -3.310 173.267 176.600 -0.038 0.000 0.992 164 E CA -2.225 54.169 56.400 -0.011 0.000 0.790 164 E CB 1.610 31.315 29.700 0.008 0.000 1.248 164 E HN 0.060 nan 8.360 nan 0.000 0.447 165 P HA 0.139 nan 4.420 nan 0.000 0.272 165 P C -0.818 176.524 177.300 0.069 0.000 1.230 165 P CA -0.649 62.440 63.100 -0.018 0.000 0.788 165 P CB 0.408 32.102 31.700 -0.010 0.000 0.949 166 L N 1.485 122.824 121.223 0.194 0.000 2.326 166 L HA 0.423 4.763 4.340 0.000 0.000 0.278 166 L C 0.140 177.129 176.870 0.198 0.000 1.092 166 L CA 0.399 55.421 54.840 0.303 0.000 0.810 166 L CB 0.766 43.180 42.059 0.591 0.000 1.153 166 L HN 0.244 nan 8.230 nan 0.000 0.439 167 S N 4.584 120.375 115.700 0.152 0.000 2.478 167 S HA 0.857 5.327 4.470 0.000 0.000 0.312 167 S C -1.094 173.558 174.600 0.088 0.000 1.094 167 S CA -0.436 57.748 58.200 -0.026 0.000 1.081 167 S CB 0.242 63.436 63.200 -0.009 0.000 1.007 167 S HN 0.463 nan 8.310 nan 0.000 0.475 168 F N 1.117 121.091 119.950 0.041 0.000 2.741 168 F HA 0.578 5.105 4.527 -0.000 0.000 0.311 168 F C -0.787 175.026 175.800 0.022 0.000 1.149 168 F CA -1.377 56.637 58.000 0.024 0.000 0.930 168 F CB 0.786 39.791 39.000 0.010 0.000 1.312 168 F HN 0.366 nan 8.300 nan 0.000 0.450 169 R N 1.524 122.196 120.500 0.288 0.000 2.491 169 R HA 0.312 4.652 4.340 0.000 0.000 0.283 169 R C 0.919 177.411 176.300 0.320 0.000 1.072 169 R CA -0.563 55.648 56.100 0.185 0.000 1.048 169 R CB 1.012 31.381 30.300 0.114 0.000 0.983 169 R HN 0.847 nan 8.270 nan 0.000 0.450 170 L N 3.234 124.583 121.223 0.209 0.000 2.131 170 L HA -0.162 4.178 4.340 0.000 0.000 0.210 170 L C 1.198 178.172 176.870 0.172 0.000 1.092 170 L CA 1.960 56.950 54.840 0.249 0.000 0.759 170 L CB -0.289 41.844 42.059 0.122 0.000 0.903 170 L HN 0.724 nan 8.230 nan 0.000 0.435 171 D N -2.033 118.428 120.400 0.102 0.000 2.328 171 D HA 0.050 4.690 4.640 0.000 0.000 0.226 171 D C 1.678 177.992 176.300 0.022 0.000 1.066 171 D CA 0.706 54.736 54.000 0.048 0.000 0.861 171 D CB -0.588 40.229 40.800 0.028 0.000 0.912 171 D HN 0.289 nan 8.370 nan 0.000 0.521 172 G N 0.177 109.001 108.800 0.039 0.000 3.189 172 G HA2 0.337 4.297 3.960 0.000 0.000 0.225 172 G HA3 0.337 4.297 3.960 0.000 0.000 0.225 172 G C 0.549 175.364 174.900 -0.142 0.000 1.159 172 G CA 0.377 45.465 45.100 -0.020 0.000 0.763 172 G HN 0.305 nan 8.290 nan 0.000 0.549 173 V N -1.585 118.212 119.914 -0.195 0.000 3.182 173 V HA 0.723 4.843 4.120 0.000 0.000 0.311 173 V C 0.535 176.459 176.094 -0.284 0.000 1.221 173 V CA -1.883 60.183 62.300 -0.389 0.000 1.060 173 V CB 1.200 32.605 31.823 -0.697 0.000 1.164 173 V HN 0.251 nan 8.190 nan 0.000 0.466 174 I N -2.270 118.060 120.570 -0.400 0.000 2.754 174 I HA 0.318 4.488 4.170 0.000 0.000 0.285 174 I C -1.694 174.335 176.117 -0.147 0.000 1.166 174 I CA -1.180 59.924 61.300 -0.327 0.000 1.417 174 I CB -0.007 37.693 38.000 -0.500 0.000 1.382 174 I HN 0.355 nan 8.210 nan 0.000 0.588 175 P HA -0.163 nan 4.420 nan 0.000 0.217 175 P C 1.617 178.923 177.300 0.011 0.000 1.151 175 P CA 1.984 65.061 63.100 -0.039 0.000 0.849 175 P CB -0.038 31.635 31.700 -0.046 0.000 0.787 176 G N -1.870 106.948 108.800 0.031 0.000 2.442 176 G HA2 -0.242 3.718 3.960 0.000 0.000 0.219 176 G HA3 -0.242 3.718 3.960 0.000 0.000 0.219 176 G C 1.150 176.128 174.900 0.130 0.000 1.141 176 G CA 0.530 45.687 45.100 0.095 0.000 0.763 176 G HN 0.218 nan 8.290 nan 0.000 0.554 177 W N 1.158 122.354 121.300 -0.174 0.000 2.407 177 W HA 0.078 4.738 4.660 0.000 0.000 0.305 177 W C 3.014 179.467 176.519 -0.111 0.000 1.196 177 W CA 1.581 58.809 57.345 -0.195 0.000 1.311 177 W CB -0.959 28.317 29.460 -0.308 0.000 1.135 177 W HN 0.076 nan 8.180 nan 0.000 0.514 178 T N -0.139 114.506 114.554 0.152 0.000 2.699 178 T HA -0.296 4.054 4.350 0.000 0.000 0.268 178 T C 1.569 176.280 174.700 0.018 0.000 1.036 178 T CA 1.996 64.144 62.100 0.081 0.000 1.147 178 T CB -0.300 68.593 68.868 0.043 0.000 0.862 178 T HN 0.302 nan 8.240 nan 0.000 0.446 179 E N 0.309 120.508 120.200 -0.001 0.000 2.051 179 E HA -0.049 4.301 4.350 0.000 0.000 0.189 179 E C 2.560 179.091 176.600 -0.115 0.000 0.979 179 E CA 0.962 57.336 56.400 -0.045 0.000 0.803 179 E CB -0.486 29.197 29.700 -0.028 0.000 0.761 179 E HN 0.474 nan 8.360 nan 0.000 0.451 180 G N 1.609 110.332 108.800 -0.128 0.000 2.440 180 G HA2 -0.238 3.722 3.960 0.000 0.000 0.218 180 G HA3 -0.238 3.722 3.960 0.000 0.000 0.218 180 G C 1.593 176.343 174.900 -0.251 0.000 1.154 180 G CA 0.743 45.705 45.100 -0.231 0.000 0.767 180 G HN 0.231 nan 8.290 nan 0.000 0.552 181 L N -0.140 120.961 121.223 -0.203 0.000 2.362 181 L HA 0.009 4.349 4.340 0.000 0.000 0.219 181 L C 2.653 179.443 176.870 -0.134 0.000 1.134 181 L CA 0.762 55.494 54.840 -0.180 0.000 0.807 181 L CB -0.255 41.719 42.059 -0.142 0.000 0.927 181 L HN 0.234 nan 8.230 nan 0.000 0.447 182 K N 0.042 120.368 120.400 -0.125 0.000 2.362 182 K HA -0.064 4.256 4.320 0.000 0.000 0.200 182 K C 1.289 177.816 176.600 -0.122 0.000 1.046 182 K CA 0.524 56.750 56.287 -0.101 0.000 0.952 182 K CB -0.065 32.386 32.500 -0.082 0.000 0.753 182 K HN 0.311 nan 8.250 nan 0.000 0.466 183 N N 1.026 119.613 118.700 -0.188 0.000 2.461 183 N HA 0.039 4.779 4.740 0.000 0.000 0.188 183 N C 0.646 176.098 175.510 -0.097 0.000 1.134 183 N CA 0.585 53.519 53.050 -0.194 0.000 0.878 183 N CB 0.072 38.297 38.487 -0.437 0.000 0.972 183 N HN 0.342 nan 8.380 nan 0.000 0.456 184 I N -3.536 116.981 120.570 -0.087 0.000 3.466 184 I HA 0.552 4.722 4.170 0.000 0.000 0.311 184 I C -0.660 175.427 176.117 -0.049 0.000 1.155 184 I CA -1.049 60.221 61.300 -0.050 0.000 0.959 184 I CB 1.871 39.845 38.000 -0.044 0.000 1.332 184 I HN -0.380 nan 8.210 nan 0.000 0.483 185 K N 0.197 120.576 120.400 -0.036 0.000 2.372 185 K HA 0.414 4.734 4.320 0.000 0.000 0.251 185 K C -1.193 175.387 176.600 -0.032 0.000 1.055 185 K CA -1.124 55.142 56.287 -0.034 0.000 0.879 185 K CB 1.701 34.187 32.500 -0.023 0.000 1.384 185 K HN 0.487 nan 8.250 nan 0.000 0.465 186 K N 0.468 120.850 120.400 -0.031 0.000 2.504 186 K HA -0.104 4.216 4.320 0.000 0.000 0.278 186 K C 0.597 177.186 176.600 -0.017 0.000 1.025 186 K CA 1.731 58.001 56.287 -0.028 0.000 1.093 186 K CB -0.278 32.207 32.500 -0.025 0.000 0.873 186 K HN 0.759 nan 8.250 nan 0.000 0.483 187 G N 2.333 111.125 108.800 -0.014 0.000 2.217 187 G HA2 -0.241 3.719 3.960 0.000 0.000 0.246 187 G HA3 -0.241 3.719 3.960 0.000 0.000 0.246 187 G C 0.438 175.339 174.900 0.001 0.000 0.990 187 G CA -0.021 45.077 45.100 -0.003 0.000 0.627 187 G HN 0.986 nan 8.290 nan 0.000 0.522 188 G N -0.384 108.413 108.800 -0.006 0.000 2.616 188 G HA2 0.576 4.536 3.960 0.000 0.000 0.268 188 G HA3 0.576 4.536 3.960 0.000 0.000 0.268 188 G C -0.212 174.690 174.900 0.003 0.000 1.213 188 G CA 0.061 45.160 45.100 -0.002 0.000 0.926 188 G HN 0.546 nan 8.290 nan 0.000 0.523 189 K N -0.754 119.654 120.400 0.013 0.000 2.525 189 K HA 0.550 4.870 4.320 0.000 0.000 0.254 189 K C -1.392 175.228 176.600 0.034 0.000 0.934 189 K CA -0.524 55.779 56.287 0.026 0.000 0.802 189 K CB 2.809 35.338 32.500 0.047 0.000 1.295 189 K HN 0.414 nan 8.250 nan 0.000 0.433 190 I N 1.345 121.933 120.570 0.029 0.000 2.827 190 I HA 0.326 4.496 4.170 0.000 0.000 0.298 190 I C -1.709 174.457 176.117 0.083 0.000 1.235 190 I CA -0.755 60.579 61.300 0.057 0.000 1.021 190 I CB 2.082 40.088 38.000 0.010 0.000 1.259 190 I HN 0.532 nan 8.210 nan 0.000 0.427 191 K N 7.638 128.130 120.400 0.154 0.000 2.213 191 K HA 0.635 4.955 4.320 0.000 0.000 0.270 191 K C -1.909 174.834 176.600 0.238 0.000 1.002 191 K CA -0.542 55.857 56.287 0.188 0.000 0.868 191 K CB 1.108 33.736 32.500 0.213 0.000 1.093 191 K HN 0.582 nan 8.250 nan 0.000 0.454 192 L N 4.309 125.668 121.223 0.226 0.000 2.341 192 L HA 0.490 4.830 4.340 0.000 0.000 0.278 192 L C -0.916 176.139 176.870 0.309 0.000 1.005 192 L CA -1.292 53.705 54.840 0.262 0.000 0.818 192 L CB 2.058 44.216 42.059 0.165 0.000 1.259 192 L HN 0.339 nan 8.230 nan 0.000 0.418 193 V N 4.951 125.051 119.914 0.309 0.000 2.325 193 V HA 0.425 4.545 4.120 0.000 0.000 0.280 193 V C -0.039 176.219 176.094 0.274 0.000 1.016 193 V CA -0.196 62.269 62.300 0.276 0.000 0.818 193 V CB 1.510 33.504 31.823 0.285 0.000 1.019 193 V HN 0.516 nan 8.190 nan 0.000 0.434 194 I N 7.478 128.207 120.570 0.265 0.000 2.339 194 I HA 0.416 4.586 4.170 0.000 0.000 0.290 194 I C -2.246 173.969 176.117 0.164 0.000 0.994 194 I CA -2.176 59.262 61.300 0.231 0.000 1.191 194 I CB 2.461 40.640 38.000 0.299 0.000 1.343 194 I HN 0.349 nan 8.210 nan 0.000 0.458 195 P HA 0.118 nan 4.420 nan 0.000 0.272 195 P C -2.117 175.219 177.300 0.060 0.000 1.223 195 P CA -1.448 61.706 63.100 0.091 0.000 0.784 195 P CB 0.017 31.765 31.700 0.081 0.000 0.923 196 P HA -0.165 nan 4.420 nan 0.000 0.219 196 P C 0.993 178.295 177.300 0.003 0.000 1.146 196 P CA 1.507 64.621 63.100 0.023 0.000 0.808 196 P CB 0.050 31.763 31.700 0.021 0.000 0.779 197 E N -0.269 119.938 120.200 0.011 0.000 2.265 197 E HA -0.064 4.286 4.350 0.000 0.000 0.196 197 E C 1.599 178.189 176.600 -0.016 0.000 0.996 197 E CA 0.832 57.233 56.400 0.001 0.000 0.832 197 E CB -0.668 29.040 29.700 0.013 0.000 0.756 197 E HN 0.334 nan 8.360 nan 0.000 0.491 198 L N -1.269 119.946 121.223 -0.013 0.000 2.769 198 L HA 0.471 4.811 4.340 0.000 0.000 0.240 198 L C 0.772 177.585 176.870 -0.095 0.000 1.163 198 L CA -0.242 54.580 54.840 -0.030 0.000 0.962 198 L CB 0.214 42.284 42.059 0.019 0.000 1.258 198 L HN 0.072 nan 8.230 nan 0.000 0.513 199 A N -1.159 121.573 122.820 -0.145 0.000 2.905 199 A HA 0.372 4.692 4.320 0.000 0.000 0.193 199 A C 0.057 177.351 177.584 -0.484 0.000 1.268 199 A CA -0.070 51.761 52.037 -0.345 0.000 1.416 199 A CB -0.056 18.866 19.000 -0.129 0.000 1.753 199 A HN 0.096 nan 8.150 nan 0.000 0.583 200 Y N 1.094 121.367 120.300 -0.045 0.000 2.507 200 Y HA 0.426 4.976 4.550 -0.000 0.000 0.254 200 Y C 1.712 177.581 175.900 -0.052 0.000 1.171 200 Y CA 0.122 58.184 58.100 -0.064 0.000 1.238 200 Y CB -0.139 38.262 38.460 -0.099 0.000 1.148 200 Y HN 1.016 nan 8.280 nan 0.000 0.525 201 G N 1.088 109.916 108.800 0.047 0.000 2.581 201 G HA2 -0.448 3.512 3.960 0.000 0.000 0.291 201 G HA3 -0.448 3.512 3.960 0.000 0.000 0.291 201 G C 1.182 176.097 174.900 0.025 0.000 1.277 201 G CA 0.700 45.815 45.100 0.025 0.000 0.959 201 G HN 0.367 nan 8.290 nan 0.000 0.554 202 K N -0.001 120.407 120.400 0.013 0.000 2.103 202 K HA 0.230 4.550 4.320 0.000 0.000 0.204 202 K C 3.036 179.635 176.600 -0.001 0.000 1.052 202 K CA 1.766 58.055 56.287 0.004 0.000 0.945 202 K CB -0.416 32.084 32.500 0.000 0.000 0.722 202 K HN 0.736 nan 8.250 nan 0.000 0.443 203 A N 0.874 123.697 122.820 0.005 0.000 1.898 203 A HA 0.110 4.430 4.320 0.000 0.000 0.216 203 A C 1.175 178.749 177.584 -0.016 0.000 1.181 203 A CA 1.519 53.553 52.037 -0.005 0.000 0.620 203 A CB -1.067 17.934 19.000 0.001 0.000 0.819 203 A HN 0.564 nan 8.150 nan 0.000 0.442 204 G N -1.930 106.874 108.800 0.006 0.000 2.697 204 G HA2 0.120 4.080 3.960 0.000 0.000 0.240 204 G HA3 0.120 4.080 3.960 0.000 0.000 0.240 204 G C 0.025 174.858 174.900 -0.111 0.000 1.346 204 G CA 0.674 45.753 45.100 -0.034 0.000 0.887 204 G HN 2.018 nan 8.290 nan 0.000 0.569 205 V N -4.783 114.984 119.914 -0.244 0.000 3.232 205 V HA 0.840 4.960 4.120 0.000 0.000 0.303 205 V C -2.738 173.212 176.094 -0.240 0.000 1.311 205 V CA -1.704 60.433 62.300 -0.273 0.000 1.061 205 V CB 1.513 33.059 31.823 -0.463 0.000 1.085 205 V HN 0.881 nan 8.190 nan 0.000 0.447 206 P HA 0.323 nan 4.420 nan 0.000 0.262 206 P C 1.012 178.223 177.300 -0.149 0.000 1.182 206 P CA 2.163 65.184 63.100 -0.131 0.000 0.761 206 P CB 0.508 32.151 31.700 -0.094 0.000 0.795 207 G N 2.859 111.590 108.800 -0.115 0.000 2.284 207 G HA2 -0.247 3.713 3.960 0.000 0.000 0.247 207 G HA3 -0.247 3.713 3.960 0.000 0.000 0.247 207 G C 0.105 174.896 174.900 -0.182 0.000 1.012 207 G CA -0.180 44.863 45.100 -0.096 0.000 0.618 207 G HN 0.523 nan 8.290 nan 0.000 0.521 208 I N 2.585 122.990 120.570 -0.275 0.000 2.420 208 I HA 0.333 4.503 4.170 0.000 0.000 0.282 208 I C -2.346 173.649 176.117 -0.204 0.000 1.019 208 I CA -2.266 58.832 61.300 -0.337 0.000 1.130 208 I CB 2.239 39.926 38.000 -0.520 0.000 1.262 208 I HN -0.117 nan 8.210 nan 0.000 0.454 209 P HA 0.182 nan 4.420 nan 0.000 0.272 209 P C -2.510 174.746 177.300 -0.074 0.000 1.240 209 P CA -1.195 61.848 63.100 -0.095 0.000 0.791 209 P CB -0.199 31.456 31.700 -0.075 0.000 0.978 210 P HA -0.050 nan 4.420 nan 0.000 0.265 210 P C -0.171 177.115 177.300 -0.024 0.000 1.187 210 P CA 0.781 63.863 63.100 -0.031 0.000 0.766 210 P CB -0.171 31.513 31.700 -0.026 0.000 0.820 211 N N -0.488 118.207 118.700 -0.009 0.000 2.727 211 N HA -0.153 4.587 4.740 0.000 0.000 0.249 211 N C -0.818 174.686 175.510 -0.010 0.000 1.048 211 N CA 0.967 54.015 53.050 -0.002 0.000 0.714 211 N CB -1.617 36.870 38.487 -0.001 0.000 0.959 211 N HN 0.268 nan 8.380 nan 0.000 0.544 212 S N 0.046 115.734 115.700 -0.020 0.000 2.513 212 S HA 0.305 4.775 4.470 0.000 0.000 0.276 212 S C 0.602 175.190 174.600 -0.021 0.000 1.254 212 S CA -0.364 57.810 58.200 -0.043 0.000 1.053 212 S CB 1.434 64.579 63.200 -0.090 0.000 0.958 212 S HN 0.142 nan 8.310 nan 0.000 0.491 213 T N 4.456 118.991 114.554 -0.032 0.000 2.832 213 T HA 0.366 4.716 4.350 0.000 0.000 0.296 213 T C -0.107 174.577 174.700 -0.026 0.000 0.968 213 T CA -0.220 61.877 62.100 -0.005 0.000 1.107 213 T CB -0.018 68.845 68.868 -0.009 0.000 0.916 213 T HN 0.342 nan 8.240 nan 0.000 0.517 214 L N 3.379 124.640 121.223 0.062 0.000 2.317 214 L HA 0.637 4.977 4.340 0.000 0.000 0.281 214 L C -0.495 176.431 176.870 0.093 0.000 1.024 214 L CA -1.190 53.697 54.840 0.078 0.000 0.810 214 L CB 1.694 43.878 42.059 0.208 0.000 1.240 214 L HN 0.292 nan 8.230 nan 0.000 0.427 215 V N 3.027 122.922 119.914 -0.031 0.000 2.334 215 V HA 0.420 4.540 4.120 0.000 0.000 0.281 215 V C -0.575 175.474 176.094 -0.075 0.000 1.016 215 V CA -0.307 61.994 62.300 0.002 0.000 0.832 215 V CB 1.032 32.827 31.823 -0.047 0.000 0.999 215 V HN 0.392 nan 8.190 nan 0.000 0.439 216 F N 2.097 122.158 119.950 0.184 0.000 2.482 216 F HA 0.517 5.044 4.527 0.000 0.000 0.331 216 F C 0.363 176.236 175.800 0.122 0.000 1.115 216 F CA -0.664 57.456 58.000 0.200 0.000 0.955 216 F CB 1.819 40.985 39.000 0.276 0.000 1.136 216 F HN 0.395 nan 8.300 nan 0.000 0.452 217 D N 3.454 124.051 120.400 0.329 0.000 2.392 217 D HA 0.426 5.066 4.640 0.000 0.000 0.228 217 D C -0.775 175.679 176.300 0.256 0.000 1.074 217 D CA 0.037 54.175 54.000 0.229 0.000 0.838 217 D CB 2.147 43.052 40.800 0.175 0.000 1.067 217 D HN 0.107 nan 8.370 nan 0.000 0.511 218 V N 2.335 122.329 119.914 0.134 0.000 2.628 218 V HA 0.353 4.473 4.120 0.000 0.000 0.306 218 V C 0.050 176.171 176.094 0.045 0.000 1.045 218 V CA -0.844 61.489 62.300 0.056 0.000 0.905 218 V CB 2.433 34.118 31.823 -0.230 0.000 0.997 218 V HN 0.339 nan 8.190 nan 0.000 0.436 219 E N 3.094 123.334 120.200 0.067 0.000 2.191 219 E HA 0.441 4.791 4.350 0.000 0.000 0.263 219 E C -1.351 175.256 176.600 0.011 0.000 0.881 219 E CA -0.853 55.579 56.400 0.053 0.000 0.757 219 E CB 2.521 32.283 29.700 0.104 0.000 1.147 219 E HN 0.475 nan 8.360 nan 0.000 0.414 220 L N 5.294 126.506 121.223 -0.019 0.000 2.259 220 L HA 0.228 4.568 4.340 0.000 0.000 0.288 220 L C -0.040 176.812 176.870 -0.030 0.000 1.051 220 L CA 0.303 55.115 54.840 -0.046 0.000 0.824 220 L CB 0.256 42.274 42.059 -0.068 0.000 1.206 220 L HN 0.712 nan 8.230 nan 0.000 0.429 221 L N 2.475 123.680 121.223 -0.030 0.000 2.202 221 L HA 0.302 4.642 4.340 0.000 0.000 0.205 221 L C 0.124 176.975 176.870 -0.031 0.000 1.083 221 L CA 0.354 55.182 54.840 -0.020 0.000 0.790 221 L CB -0.060 41.992 42.059 -0.012 0.000 0.942 221 L HN 0.581 nan 8.230 nan 0.000 0.452 222 D N -1.619 118.750 120.400 -0.053 0.000 2.609 222 D HA 0.471 5.111 4.640 0.000 0.000 0.239 222 D C -1.446 174.807 176.300 -0.077 0.000 1.229 222 D CA -0.202 53.765 54.000 -0.055 0.000 0.808 222 D CB 3.141 43.912 40.800 -0.049 0.000 1.448 222 D HN -0.348 nan 8.370 nan 0.000 0.433 223 V N 3.170 123.046 119.914 -0.064 0.000 2.532 223 V HA 0.477 4.597 4.120 0.000 0.000 0.294 223 V C -0.240 175.824 176.094 -0.051 0.000 1.036 223 V CA -0.657 61.603 62.300 -0.067 0.000 0.876 223 V CB 1.542 33.333 31.823 -0.054 0.000 1.012 223 V HN 0.640 nan 8.190 nan 0.000 0.432 224 K N 0.000 120.368 120.400 -0.054 0.000 2.780 224 K HA 0.000 4.320 4.320 0.000 0.000 0.191 224 K CA 0.000 56.264 56.287 -0.038 0.000 0.838 224 K CB 0.000 32.478 32.500 -0.036 0.000 1.064 224 K HN 0.000 nan 8.250 nan 0.000 0.543