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 3k3n_1_A DATA FIRST_RESID 92 DATA SEQUENCE RSRTFDSSDE VILKPTGNQL TVEFLEENSF SVPILVLKKD GLGMTLPSPS DATA SEQUENCE FTVRDVEHYV GSXKEIDVID VTRQADCKMK LGDFVKYYYS GKREKVLNVI DATA SEQUENCE SLEFSDTRLS NLVETPKIVR KLSWVENLWP EECVFERPNV QKYCLMSVRD DATA SEQUENCE SYTDFHIDFG GTSVWYHVLK GEKIFYLIRP TNANLTLFEC WSSSSNQNEM DATA SEQUENCE FFGDQVDKCY KCSVKQGQTL FIPTGWIHAV LTPVDCLAFG GNFLHSLNIE DATA SEQUENCE MQLKAYEIEK RLSXXXXFRF PNFETICWYV GKHILDIFRG LRENRRHPAS DATA SEQUENCE YLVHGGKALN LAFRAWTRKE ALPDHEDEIP ETVRTVQLIK DLAREIRLVE DATA SEQUENCE DIFQ 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 92 R HA 0.000 nan 4.340 nan 0.000 0.208 92 R C 0.000 176.299 176.300 -0.001 0.000 0.893 92 R CA 0.000 56.105 56.100 0.008 0.000 0.921 92 R CB 0.000 30.314 30.300 0.024 0.000 0.687 93 S N 0.373 116.095 115.700 0.037 0.000 2.590 93 S HA 0.775 5.134 4.470 -0.186 0.000 0.282 93 S C 0.545 175.144 174.600 -0.002 0.000 1.136 93 S CA -0.283 57.954 58.200 0.062 0.000 1.030 93 S CB 0.939 64.278 63.200 0.232 0.000 1.195 93 S HN 0.701 nan 8.310 nan 0.000 0.506 94 R N -0.945 119.561 120.500 0.010 0.000 3.378 94 R HA 0.606 4.835 4.340 -0.186 0.000 0.224 94 R C -0.855 175.324 176.300 -0.201 0.000 1.689 94 R CA -0.894 55.068 56.100 -0.230 0.000 0.985 94 R CB -0.127 29.853 30.300 -0.533 0.000 1.957 94 R HN 0.591 nan 8.270 nan 0.000 0.541 95 T N 1.365 115.675 114.554 -0.408 0.000 2.807 95 T HA 0.589 4.828 4.350 -0.186 0.000 0.279 95 T C -1.051 173.392 174.700 -0.429 0.000 0.993 95 T CA -0.360 61.605 62.100 -0.226 0.000 0.970 95 T CB 0.550 69.350 68.868 -0.114 0.000 0.950 95 T HN 0.164 nan 8.240 nan 0.000 0.441 96 F N 0.520 120.529 119.950 0.099 0.000 2.618 96 F HA 0.449 4.862 4.527 -0.189 0.000 0.332 96 F C 0.612 176.471 175.800 0.098 0.000 1.061 96 F CA -1.244 56.828 58.000 0.120 0.000 0.974 96 F CB 1.198 40.333 39.000 0.225 0.000 1.310 96 F HN 0.380 nan 8.300 nan 0.000 0.491 97 D N 0.235 120.804 120.400 0.282 0.000 2.344 97 D HA 0.281 4.809 4.640 -0.186 0.000 0.244 97 D C -0.015 176.488 176.300 0.337 0.000 1.134 97 D CA 0.082 54.208 54.000 0.210 0.000 0.930 97 D CB 1.053 41.883 40.800 0.050 0.000 1.175 97 D HN 0.712 nan 8.370 nan 0.000 0.437 98 S N 0.220 116.097 115.700 0.296 0.000 2.429 98 S HA 0.133 4.492 4.470 -0.186 0.000 0.292 98 S C 1.408 176.168 174.600 0.267 0.000 1.183 98 S CA -0.276 58.071 58.200 0.245 0.000 1.088 98 S CB -0.105 63.190 63.200 0.159 0.000 1.018 98 S HN 0.394 nan 8.310 nan 0.000 0.511 99 S N 1.924 117.753 115.700 0.216 0.000 2.387 99 S HA -0.138 4.221 4.470 -0.186 0.000 0.230 99 S C 1.456 176.041 174.600 -0.025 0.000 1.035 99 S CA 1.589 59.828 58.200 0.065 0.000 1.014 99 S CB -1.194 62.039 63.200 0.056 0.000 0.836 99 S HN 0.909 nan 8.310 nan 0.000 0.466 100 D N 0.728 121.142 120.400 0.023 0.000 2.392 100 D HA 0.258 4.786 4.640 -0.186 0.000 0.228 100 D C 1.686 177.987 176.300 0.002 0.000 1.003 100 D CA 1.364 55.368 54.000 0.007 0.000 0.917 100 D CB -1.052 39.764 40.800 0.026 0.000 0.890 100 D HN 0.921 nan 8.370 nan 0.000 0.532 101 E N -0.981 119.219 120.200 -0.001 0.000 2.431 101 E HA 0.427 4.665 4.350 -0.186 0.000 0.200 101 E C 1.990 178.564 176.600 -0.043 0.000 0.995 101 E CA 0.822 57.226 56.400 0.007 0.000 0.915 101 E CB 0.387 30.127 29.700 0.066 0.000 0.930 101 E HN 0.491 nan 8.360 nan 0.000 0.496 102 V N -0.217 119.611 119.914 -0.142 0.000 3.137 102 V HA 0.305 4.314 4.120 -0.186 0.000 0.236 102 V C 0.908 176.897 176.094 -0.175 0.000 1.260 102 V CA -0.145 62.036 62.300 -0.198 0.000 1.244 102 V CB 0.582 32.121 31.823 -0.474 0.000 1.016 102 V HN 0.463 nan 8.190 nan 0.000 0.477 103 I N 2.045 122.499 120.570 -0.194 0.000 2.533 103 I HA 0.093 4.151 4.170 -0.186 0.000 0.284 103 I C -0.317 175.758 176.117 -0.069 0.000 1.109 103 I CA 0.319 61.527 61.300 -0.153 0.000 1.412 103 I CB 0.630 38.537 38.000 -0.154 0.000 1.396 103 I HN 0.154 nan 8.210 nan 0.000 0.543 104 L N 7.959 129.162 121.223 -0.033 0.000 2.371 104 L HA 0.265 4.494 4.340 -0.186 0.000 0.272 104 L C 0.400 177.281 176.870 0.018 0.000 1.124 104 L CA -0.150 54.708 54.840 0.029 0.000 0.816 104 L CB 0.314 42.443 42.059 0.115 0.000 1.129 104 L HN 0.531 nan 8.230 nan 0.000 0.448 105 K N 3.497 123.906 120.400 0.015 0.000 3.022 105 K HA 0.297 4.505 4.320 -0.186 0.000 0.178 105 K C -2.304 174.273 176.600 -0.039 0.000 1.089 105 K CA -1.285 54.997 56.287 -0.009 0.000 0.916 105 K CB 0.658 33.154 32.500 -0.006 0.000 1.159 105 K HN 0.382 nan 8.250 nan 0.000 0.592 106 P HA 0.059 nan 4.420 nan 0.000 0.277 106 P C 0.065 177.261 177.300 -0.172 0.000 1.271 106 P CA -0.243 62.738 63.100 -0.199 0.000 0.795 106 P CB 0.650 32.047 31.700 -0.505 0.000 1.101 107 T N -3.603 110.845 114.554 -0.177 0.000 2.828 107 T HA 0.272 4.511 4.350 -0.186 0.000 0.290 107 T C 1.739 176.329 174.700 -0.184 0.000 1.019 107 T CA 0.021 62.039 62.100 -0.138 0.000 1.031 107 T CB 0.103 68.906 68.868 -0.110 0.000 1.001 107 T HN 0.499 nan 8.240 nan 0.000 0.531 108 G N 0.556 109.278 108.800 -0.129 0.000 2.469 108 G HA2 -0.258 3.591 3.960 -0.186 0.000 0.219 108 G HA3 -0.258 3.591 3.960 -0.186 0.000 0.219 108 G C 1.477 176.266 174.900 -0.185 0.000 1.150 108 G CA 0.509 45.526 45.100 -0.140 0.000 0.763 108 G HN 0.826 nan 8.290 nan 0.000 0.561 109 N N 0.058 118.660 118.700 -0.162 0.000 2.331 109 N HA -0.062 4.567 4.740 -0.186 0.000 0.180 109 N C 2.310 177.697 175.510 -0.205 0.000 1.019 109 N CA 0.674 53.629 53.050 -0.158 0.000 0.881 109 N CB -0.052 38.367 38.487 -0.114 0.000 0.972 109 N HN 0.464 nan 8.380 nan 0.000 0.435 110 Q N 0.270 119.904 119.800 -0.276 0.000 2.297 110 Q HA -0.001 4.227 4.340 -0.186 0.000 0.204 110 Q C 0.220 175.829 176.000 -0.652 0.000 0.962 110 Q CA 0.261 55.824 55.803 -0.400 0.000 0.879 110 Q CB 0.168 28.641 28.738 -0.441 0.000 0.947 110 Q HN 0.105 nan 8.270 nan 0.000 0.462 111 L N 2.401 123.269 121.223 -0.591 0.000 2.395 111 L HA 0.112 4.340 4.340 -0.186 0.000 0.268 111 L C -0.182 176.466 176.870 -0.370 0.000 1.223 111 L CA 0.443 54.914 54.840 -0.615 0.000 1.093 111 L CB -0.396 41.308 42.059 -0.590 0.000 1.349 111 L HN 0.018 nan 8.230 nan 0.000 0.427 112 T N -0.687 113.730 114.554 -0.228 0.000 2.940 112 T HA 0.443 4.681 4.350 -0.186 0.000 0.288 112 T C 1.339 175.991 174.700 -0.079 0.000 1.045 112 T CA -0.497 61.526 62.100 -0.129 0.000 1.018 112 T CB 1.219 70.047 68.868 -0.066 0.000 1.151 112 T HN -0.012 nan 8.240 nan 0.000 0.529 113 V N 1.125 120.990 119.914 -0.081 0.000 2.287 113 V HA -0.169 3.840 4.120 -0.186 0.000 0.248 113 V C 2.662 178.739 176.094 -0.028 0.000 1.053 113 V CA 2.209 64.469 62.300 -0.066 0.000 1.027 113 V CB -1.182 30.622 31.823 -0.031 0.000 0.646 113 V HN 0.920 nan 8.190 nan 0.000 0.447 114 E N -0.193 120.011 120.200 0.008 0.000 2.110 114 E HA -0.220 4.019 4.350 -0.186 0.000 0.193 114 E C 1.867 178.481 176.600 0.023 0.000 0.988 114 E CA 1.484 57.899 56.400 0.024 0.000 0.804 114 E CB -0.464 29.256 29.700 0.033 0.000 0.745 114 E HN 0.646 nan 8.360 nan 0.000 0.458 115 F N 0.806 120.691 119.950 -0.108 0.000 2.134 115 F HA -0.140 4.275 4.527 -0.186 0.000 0.299 115 F C 1.649 177.362 175.800 -0.144 0.000 1.097 115 F CA 1.319 59.245 58.000 -0.123 0.000 1.264 115 F CB 0.050 38.957 39.000 -0.155 0.000 1.001 115 F HN -0.047 nan 8.300 nan 0.000 0.479 116 L N -0.254 120.914 121.223 -0.092 0.000 2.179 116 L HA -0.100 4.129 4.340 -0.186 0.000 0.208 116 L C 2.169 178.912 176.870 -0.212 0.000 1.096 116 L CA 1.043 55.755 54.840 -0.214 0.000 0.779 116 L CB -0.708 41.193 42.059 -0.263 0.000 0.922 116 L HN 0.157 nan 8.230 nan 0.000 0.443 117 E N 0.358 120.458 120.200 -0.167 0.000 2.268 117 E HA -0.190 4.049 4.350 -0.186 0.000 0.195 117 E C 2.226 178.769 176.600 -0.095 0.000 0.995 117 E CA 1.140 57.451 56.400 -0.148 0.000 0.836 117 E CB 0.111 29.809 29.700 -0.004 0.000 0.763 117 E HN 0.624 nan 8.360 nan 0.000 0.491 118 E N 1.823 121.939 120.200 -0.140 0.000 2.170 118 E HA -0.129 4.109 4.350 -0.186 0.000 0.191 118 E C 1.425 177.930 176.600 -0.157 0.000 0.981 118 E CA 1.304 57.623 56.400 -0.135 0.000 0.830 118 E CB -0.660 28.933 29.700 -0.177 0.000 0.775 118 E HN 0.395 nan 8.360 nan 0.000 0.470 119 N N -1.700 116.865 118.700 -0.224 0.000 2.205 119 N HA 0.116 4.745 4.740 -0.186 0.000 0.201 119 N C 0.422 175.879 175.510 -0.088 0.000 1.128 119 N CA 0.756 53.703 53.050 -0.172 0.000 0.867 119 N CB 0.863 39.198 38.487 -0.253 0.000 0.996 119 N HN 0.072 nan 8.380 nan 0.000 0.503 120 S N -0.654 114.988 115.700 -0.097 0.000 3.261 120 S HA -0.229 4.130 4.470 -0.186 0.000 0.287 120 S C -0.205 174.430 174.600 0.058 0.000 1.281 120 S CA 0.674 58.834 58.200 -0.066 0.000 1.053 120 S CB -2.080 61.094 63.200 -0.043 0.000 1.251 120 S HN 0.615 nan 8.310 nan 0.000 0.659 121 F N 0.397 120.258 119.950 -0.148 0.000 2.905 121 F HA -0.268 4.149 4.527 -0.183 0.000 0.291 121 F C 0.863 176.643 175.800 -0.035 0.000 1.002 121 F CA 0.604 58.536 58.000 -0.113 0.000 0.978 121 F CB -1.838 37.070 39.000 -0.153 0.000 1.036 121 F HN 0.265 nan 8.300 nan 0.000 0.820 122 S N -0.887 114.883 115.700 0.117 0.000 2.503 122 S HA 0.299 4.657 4.470 -0.186 0.000 0.217 122 S C 0.634 175.336 174.600 0.169 0.000 0.999 122 S CA 0.566 58.836 58.200 0.117 0.000 0.914 122 S CB 0.506 63.770 63.200 0.106 0.000 0.782 122 S HN 0.581 nan 8.310 nan 0.000 0.520 123 V N -1.021 118.885 119.914 -0.013 0.000 2.914 123 V HA 0.666 4.675 4.120 -0.186 0.000 0.314 123 V C -3.286 172.562 176.094 -0.409 0.000 1.084 123 V CA -3.180 58.960 62.300 -0.266 0.000 0.963 123 V CB 1.308 33.068 31.823 -0.106 0.000 1.025 123 V HN -0.209 nan 8.190 nan 0.000 0.432 124 P HA 0.429 nan 4.420 nan 0.000 0.269 124 P C -0.814 176.409 177.300 -0.128 0.000 1.215 124 P CA 0.188 63.035 63.100 -0.422 0.000 0.780 124 P CB 0.382 31.745 31.700 -0.561 0.000 0.898 125 I N 2.066 122.660 120.570 0.039 0.000 2.447 125 I HA 0.286 4.344 4.170 -0.186 0.000 0.287 125 I C -0.695 175.498 176.117 0.126 0.000 1.023 125 I CA -0.760 60.590 61.300 0.084 0.000 1.083 125 I CB 1.606 39.651 38.000 0.076 0.000 1.245 125 I HN 0.107 nan 8.210 nan 0.000 0.434 126 L N 8.528 129.780 121.223 0.048 0.000 2.280 126 L HA 0.534 4.762 4.340 -0.186 0.000 0.287 126 L C -0.736 176.169 176.870 0.058 0.000 1.023 126 L CA -0.384 54.484 54.840 0.047 0.000 0.819 126 L CB 1.456 43.507 42.059 -0.013 0.000 1.212 126 L HN 0.286 nan 8.230 nan 0.000 0.420 127 V N 6.984 126.965 119.914 0.112 0.000 2.350 127 V HA 0.197 4.206 4.120 -0.186 0.000 0.276 127 V C 1.220 177.357 176.094 0.071 0.000 1.028 127 V CA -0.382 61.966 62.300 0.079 0.000 0.860 127 V CB 1.249 33.144 31.823 0.120 0.000 0.990 127 V HN 0.791 nan 8.190 nan 0.000 0.453 128 L N 2.655 123.901 121.223 0.038 0.000 2.156 128 L HA 0.025 4.254 4.340 -0.186 0.000 0.208 128 L C 0.911 177.811 176.870 0.051 0.000 1.095 128 L CA 0.876 55.738 54.840 0.036 0.000 0.770 128 L CB -0.222 41.848 42.059 0.019 0.000 0.914 128 L HN 0.454 nan 8.230 nan 0.000 0.439 129 K N -0.245 120.183 120.400 0.047 0.000 2.463 129 K HA 0.194 4.403 4.320 -0.186 0.000 0.255 129 K C 0.456 177.088 176.600 0.053 0.000 0.942 129 K CA -0.735 55.582 56.287 0.050 0.000 0.814 129 K CB 1.829 34.342 32.500 0.022 0.000 1.122 129 K HN 0.195 nan 8.250 nan 0.000 0.425 130 K N -0.542 119.906 120.400 0.080 0.000 2.442 130 K HA -0.075 4.133 4.320 -0.186 0.000 0.198 130 K C 0.613 177.204 176.600 -0.015 0.000 1.044 130 K CA 1.444 57.760 56.287 0.047 0.000 0.948 130 K CB -0.407 32.109 32.500 0.025 0.000 0.762 130 K HN 0.689 nan 8.250 nan 0.000 0.472 131 D N 1.091 121.482 120.400 -0.016 0.000 2.451 131 D HA 0.312 4.841 4.640 -0.186 0.000 0.254 131 D C 1.108 177.374 176.300 -0.056 0.000 1.204 131 D CA 0.327 54.304 54.000 -0.038 0.000 0.896 131 D CB -0.308 40.474 40.800 -0.030 0.000 1.136 131 D HN 0.478 nan 8.370 nan 0.000 0.499 132 G N 0.820 109.577 108.800 -0.073 0.000 2.195 132 G HA2 -0.244 3.605 3.960 -0.186 0.000 0.224 132 G HA3 -0.244 3.605 3.960 -0.186 0.000 0.224 132 G C 1.249 176.084 174.900 -0.109 0.000 0.990 132 G CA 0.384 45.430 45.100 -0.091 0.000 0.639 132 G HN 0.779 nan 8.290 nan 0.000 0.514 133 L N 0.807 121.970 121.223 -0.099 0.000 2.492 133 L HA 0.351 4.580 4.340 -0.186 0.000 0.223 133 L C 2.254 179.035 176.870 -0.148 0.000 1.132 133 L CA 0.987 55.763 54.840 -0.107 0.000 0.850 133 L CB -0.220 41.810 42.059 -0.047 0.000 0.966 133 L HN 1.046 nan 8.230 nan 0.000 0.454 134 G N 0.327 109.040 108.800 -0.144 0.000 2.153 134 G HA2 -0.313 3.536 3.960 -0.186 0.000 0.252 134 G HA3 -0.313 3.536 3.960 -0.186 0.000 0.252 134 G C 0.282 175.066 174.900 -0.193 0.000 0.994 134 G CA 0.115 45.121 45.100 -0.157 0.000 0.698 134 G HN 0.250 nan 8.290 nan 0.000 0.521 135 M N 0.405 119.878 119.600 -0.211 0.000 2.247 135 M HA 0.456 4.824 4.480 -0.186 0.000 0.326 135 M C 0.338 176.509 176.300 -0.216 0.000 1.134 135 M CA 0.359 55.503 55.300 -0.259 0.000 1.136 135 M CB 1.097 33.512 32.600 -0.308 0.000 1.454 135 M HN 0.082 nan 8.290 nan 0.000 0.467 136 T N 3.380 117.798 114.554 -0.227 0.000 2.812 136 T HA 0.722 4.961 4.350 -0.186 0.000 0.282 136 T C -0.668 173.881 174.700 -0.252 0.000 0.990 136 T CA -0.615 61.362 62.100 -0.205 0.000 0.960 136 T CB 0.904 69.666 68.868 -0.178 0.000 0.948 136 T HN 0.443 nan 8.240 nan 0.000 0.438 137 L N 3.673 124.751 121.223 -0.241 0.000 2.393 137 L HA 0.586 4.815 4.340 -0.186 0.000 0.260 137 L C -2.224 174.487 176.870 -0.265 0.000 1.002 137 L CA -2.381 52.287 54.840 -0.286 0.000 0.818 137 L CB 2.107 44.033 42.059 -0.221 0.000 1.369 137 L HN 0.423 nan 8.230 nan 0.000 0.412 138 P HA 0.131 nan 4.420 nan 0.000 0.274 138 P C -0.487 176.759 177.300 -0.089 0.000 1.246 138 P CA -0.409 62.489 63.100 -0.337 0.000 0.795 138 P CB 0.719 31.883 31.700 -0.894 0.000 1.006 139 S N 1.066 116.782 115.700 0.027 0.000 2.566 139 S HA 0.054 4.413 4.470 -0.186 0.000 0.280 139 S C -1.415 173.291 174.600 0.177 0.000 1.343 139 S CA -0.831 57.428 58.200 0.099 0.000 1.036 139 S CB -0.445 62.822 63.200 0.111 0.000 0.866 139 S HN 0.246 nan 8.310 nan 0.000 0.526 140 P HA 0.023 nan 4.420 nan 0.000 0.225 140 P C 1.276 178.684 177.300 0.179 0.000 1.148 140 P CA 1.437 64.641 63.100 0.173 0.000 0.779 140 P CB -0.188 31.589 31.700 0.128 0.000 0.780 141 S N -0.962 114.838 115.700 0.167 0.000 2.453 141 S HA -0.093 4.266 4.470 -0.186 0.000 0.231 141 S C 0.741 175.451 174.600 0.184 0.000 1.005 141 S CA 0.043 58.330 58.200 0.146 0.000 0.949 141 S CB -1.163 62.104 63.200 0.110 0.000 0.774 141 S HN 0.046 nan 8.310 nan 0.000 0.510 142 F N 2.585 122.590 119.950 0.093 0.000 2.607 142 F HA 0.422 4.837 4.527 -0.186 0.000 0.374 142 F C 0.725 176.597 175.800 0.120 0.000 1.104 142 F CA 1.059 59.127 58.000 0.113 0.000 1.296 142 F CB 0.214 39.296 39.000 0.136 0.000 1.085 142 F HN 0.283 nan 8.300 nan 0.000 0.584 143 T N 3.704 118.000 114.554 -0.429 0.000 2.864 143 T HA 0.489 4.727 4.350 -0.186 0.000 0.289 143 T C 0.786 175.310 174.700 -0.294 0.000 1.082 143 T CA -0.457 61.535 62.100 -0.180 0.000 1.009 143 T CB 0.740 69.603 68.868 -0.010 0.000 1.234 143 T HN 0.378 nan 8.240 nan 0.000 0.526 144 V N 1.528 121.393 119.914 -0.081 0.000 2.407 144 V HA -0.105 3.904 4.120 -0.186 0.000 0.248 144 V C 3.551 179.640 176.094 -0.009 0.000 1.055 144 V CA 2.878 65.106 62.300 -0.120 0.000 1.049 144 V CB -1.250 30.317 31.823 -0.426 0.000 0.662 144 V HN 1.005 nan 8.190 nan 0.000 0.455 145 R N 0.081 120.634 120.500 0.088 0.000 2.091 145 R HA -0.251 3.977 4.340 -0.186 0.000 0.238 145 R C 1.961 178.199 176.300 -0.103 0.000 1.136 145 R CA 2.119 58.209 56.100 -0.017 0.000 0.959 145 R CB -1.470 28.735 30.300 -0.157 0.000 0.856 145 R HN 0.675 nan 8.270 nan 0.000 0.437 146 D N 0.247 120.483 120.400 -0.273 0.000 2.178 146 D HA -0.102 4.427 4.640 -0.186 0.000 0.201 146 D C 1.931 178.158 176.300 -0.123 0.000 0.980 146 D CA 1.703 55.475 54.000 -0.380 0.000 0.842 146 D CB 0.130 40.327 40.800 -1.004 0.000 0.948 146 D HN 0.316 nan 8.370 nan 0.000 0.472 147 V N 1.698 121.538 119.914 -0.124 0.000 2.307 147 V HA -0.217 3.792 4.120 -0.186 0.000 0.245 147 V C 2.904 179.117 176.094 0.199 0.000 1.045 147 V CA 2.418 64.848 62.300 0.215 0.000 1.024 147 V CB -1.024 30.885 31.823 0.144 0.000 0.651 147 V HN 0.287 nan 8.190 nan 0.000 0.449 148 E N -0.380 119.881 120.200 0.103 0.000 2.171 148 E HA -0.361 3.878 4.350 -0.186 0.000 0.197 148 E C 2.140 178.773 176.600 0.056 0.000 0.997 148 E CA 1.801 58.252 56.400 0.085 0.000 0.810 148 E CB -1.097 28.645 29.700 0.070 0.000 0.738 148 E HN 0.828 nan 8.360 nan 0.000 0.467 149 H N -1.443 117.585 119.070 -0.070 0.000 2.353 149 H HA -0.107 4.337 4.556 -0.186 0.000 0.300 149 H C 1.853 177.035 175.328 -0.244 0.000 1.090 149 H CA 2.157 58.068 56.048 -0.228 0.000 1.327 149 H CB -0.002 29.498 29.762 -0.437 0.000 1.383 149 H HN 0.575 nan 8.280 nan 0.000 0.508 150 Y N -0.675 119.735 120.300 0.184 0.000 2.347 150 Y HA -0.041 4.398 4.550 -0.186 0.000 0.294 150 Y C 2.881 178.822 175.900 0.068 0.000 1.117 150 Y CA 0.706 58.891 58.100 0.142 0.000 1.184 150 Y CB -0.024 38.550 38.460 0.189 0.000 1.047 150 Y HN -0.037 nan 8.280 nan 0.000 0.546 151 V N -0.848 119.188 119.914 0.204 0.000 2.649 151 V HA 0.198 4.206 4.120 -0.186 0.000 0.248 151 V C 1.043 177.181 176.094 0.074 0.000 1.054 151 V CA 0.901 63.282 62.300 0.135 0.000 1.073 151 V CB -1.060 30.835 31.823 0.121 0.000 0.699 151 V HN 0.571 nan 8.190 nan 0.000 0.463 152 G N 0.680 109.502 108.800 0.036 0.000 2.712 152 G HA2 -0.048 3.800 3.960 -0.186 0.000 0.686 152 G HA3 -0.048 3.800 3.960 -0.186 0.000 0.686 152 G C -0.232 174.680 174.900 0.021 0.000 1.321 152 G CA -0.272 44.829 45.100 0.001 0.000 0.813 152 G HN 0.881 nan 8.290 nan 0.000 0.599 156 E N 0.373 120.586 120.200 0.022 0.000 2.180 156 E HA 0.681 4.920 4.350 -0.186 0.000 0.283 156 E C 0.407 177.013 176.600 0.011 0.000 1.061 156 E CA 0.040 56.451 56.400 0.018 0.000 0.861 156 E CB 0.131 29.839 29.700 0.014 0.000 1.056 156 E HN 2.085 nan 8.360 nan 0.000 0.407 157 I N 1.157 121.727 120.570 0.000 0.000 2.437 157 I HA 0.536 4.595 4.170 -0.186 0.000 0.298 157 I C 0.106 176.200 176.117 -0.038 0.000 0.984 157 I CA -1.080 60.206 61.300 -0.024 0.000 1.214 157 I CB 1.530 39.490 38.000 -0.067 0.000 1.365 157 I HN 0.715 nan 8.210 nan 0.000 0.469 158 D N 3.627 124.006 120.400 -0.035 0.000 2.308 158 D HA 0.589 5.118 4.640 -0.186 0.000 0.251 158 D C -0.721 175.537 176.300 -0.070 0.000 1.127 158 D CA 0.393 54.371 54.000 -0.037 0.000 0.876 158 D CB 1.980 42.769 40.800 -0.019 0.000 1.176 158 D HN 0.439 nan 8.370 nan 0.000 0.446 159 V N 3.214 123.093 119.914 -0.059 0.000 2.823 159 V HA 0.425 4.434 4.120 -0.186 0.000 0.312 159 V C -0.097 175.978 176.094 -0.032 0.000 1.072 159 V CA -0.865 61.396 62.300 -0.066 0.000 0.937 159 V CB 2.109 33.907 31.823 -0.042 0.000 1.013 159 V HN 0.309 nan 8.190 nan 0.000 0.430 160 I N 1.753 122.313 120.570 -0.018 0.000 2.362 160 I HA 0.446 4.504 4.170 -0.186 0.000 0.289 160 I C 0.559 176.676 176.117 0.000 0.000 0.994 160 I CA 0.100 61.394 61.300 -0.011 0.000 1.158 160 I CB 1.454 39.447 38.000 -0.012 0.000 1.315 160 I HN 0.834 nan 8.210 nan 0.000 0.451 161 D N 5.872 126.265 120.400 -0.012 0.000 2.393 161 D HA 0.382 4.911 4.640 -0.186 0.000 0.232 161 D C 1.092 177.392 176.300 -0.000 0.000 1.192 161 D CA -0.361 53.630 54.000 -0.014 0.000 0.882 161 D CB 0.794 41.578 40.800 -0.027 0.000 1.038 161 D HN 0.439 nan 8.370 nan 0.000 0.499 162 V N 1.941 121.864 119.914 0.014 0.000 2.427 162 V HA -0.205 3.803 4.120 -0.186 0.000 0.248 162 V C 3.222 179.328 176.094 0.020 0.000 1.051 162 V CA 2.294 64.607 62.300 0.021 0.000 1.048 162 V CB -0.848 30.996 31.823 0.034 0.000 0.666 162 V HN 0.878 nan 8.190 nan 0.000 0.456 163 T N 0.238 114.804 114.554 0.019 0.000 2.653 163 T HA -0.285 3.954 4.350 -0.186 0.000 0.268 163 T C 1.824 176.531 174.700 0.012 0.000 1.035 163 T CA 2.382 64.492 62.100 0.017 0.000 1.154 163 T CB -0.553 68.324 68.868 0.014 0.000 0.862 163 T HN 0.571 nan 8.240 nan 0.000 0.441 164 R N 0.361 120.863 120.500 0.004 0.000 2.507 164 R HA 0.701 4.930 4.340 -0.186 0.000 0.298 164 R C 1.482 177.781 176.300 -0.002 0.000 0.999 164 R CA 1.458 57.558 56.100 0.000 0.000 1.082 164 R CB -1.466 28.831 30.300 -0.005 0.000 1.246 164 R HN 1.217 nan 8.270 nan 0.000 0.553 165 Q N -1.350 118.451 119.800 0.001 0.000 2.423 165 Q HA 0.072 4.301 4.340 -0.186 0.000 0.332 165 Q C 0.308 176.301 176.000 -0.012 0.000 1.355 165 Q CA 1.533 57.335 55.803 -0.002 0.000 0.947 165 Q CB -2.890 25.848 28.738 0.000 0.000 1.189 165 Q HN 2.374 nan 8.270 nan 0.000 0.418 166 A N -1.207 121.605 122.820 -0.013 0.000 2.454 166 A HA 0.950 5.158 4.320 -0.186 0.000 0.302 166 A C -0.162 177.411 177.584 -0.019 0.000 1.079 166 A CA 0.449 52.476 52.037 -0.017 0.000 0.731 166 A CB 1.331 20.321 19.000 -0.016 0.000 1.299 166 A HN 1.717 nan 8.150 nan 0.000 0.413 167 D N -0.456 119.931 120.400 -0.021 0.000 2.248 167 D HA 0.649 5.178 4.640 -0.186 0.000 0.246 167 D C -0.231 176.057 176.300 -0.020 0.000 1.027 167 D CA 0.153 54.140 54.000 -0.022 0.000 0.853 167 D CB 1.186 41.971 40.800 -0.025 0.000 1.243 167 D HN 1.766 nan 8.370 nan 0.000 0.462 168 C N -1.536 117.752 119.300 -0.020 0.000 3.288 168 C HA 1.055 5.404 4.460 -0.186 0.000 0.318 168 C C -0.087 174.894 174.990 -0.014 0.000 1.356 168 C CA -0.875 58.134 59.018 -0.016 0.000 1.359 168 C CB 0.903 28.633 27.740 -0.015 0.000 1.688 168 C HN 1.057 nan 8.230 nan 0.000 0.467 169 K N -0.335 120.060 120.400 -0.009 0.000 2.213 169 K HA 0.965 5.173 4.320 -0.186 0.000 0.270 169 K C -0.465 176.137 176.600 0.005 0.000 1.002 169 K CA 0.363 56.647 56.287 -0.005 0.000 0.868 169 K CB 1.093 33.592 32.500 -0.002 0.000 1.093 169 K HN 2.443 nan 8.250 nan 0.000 0.454 170 M N 0.551 120.157 119.600 0.011 0.000 2.470 170 M HA 0.818 5.187 4.480 -0.186 0.000 0.285 170 M C 0.176 176.502 176.300 0.044 0.000 1.213 170 M CA -0.768 54.551 55.300 0.032 0.000 0.901 170 M CB 0.296 32.926 32.600 0.049 0.000 1.718 170 M HN 1.440 nan 8.290 nan 0.000 0.469 171 K N 0.944 121.377 120.400 0.056 0.000 2.436 171 K HA 0.565 4.774 4.320 -0.186 0.000 0.275 171 K C 0.725 177.387 176.600 0.104 0.000 0.999 171 K CA 0.357 56.682 56.287 0.064 0.000 0.980 171 K CB 0.228 32.762 32.500 0.057 0.000 0.919 171 K HN 1.820 nan 8.250 nan 0.000 0.484 172 L N 2.921 124.201 121.223 0.095 0.000 2.083 172 L HA 0.033 4.261 4.340 -0.186 0.000 0.209 172 L C 2.535 179.521 176.870 0.193 0.000 1.083 172 L CA 2.855 57.779 54.840 0.140 0.000 0.752 172 L CB -0.681 41.434 42.059 0.093 0.000 0.899 172 L HN 0.929 nan 8.230 nan 0.000 0.433 173 G N -0.979 107.899 108.800 0.130 0.000 2.440 173 G HA2 -0.356 3.493 3.960 -0.186 0.000 0.218 173 G HA3 -0.356 3.493 3.960 -0.186 0.000 0.218 173 G C 1.264 176.247 174.900 0.139 0.000 1.154 173 G CA 1.124 46.293 45.100 0.116 0.000 0.767 173 G HN 0.530 nan 8.290 nan 0.000 0.552 174 D N 0.415 120.903 120.400 0.146 0.000 2.178 174 D HA -0.022 4.507 4.640 -0.186 0.000 0.202 174 D C 2.032 178.462 176.300 0.217 0.000 0.974 174 D CA 1.033 55.124 54.000 0.151 0.000 0.841 174 D CB -0.405 40.467 40.800 0.120 0.000 0.953 174 D HN 0.328 nan 8.370 nan 0.000 0.478 175 F N 1.024 121.051 119.950 0.128 0.000 2.113 175 F HA -0.070 4.345 4.527 -0.186 0.000 0.297 175 F C 2.483 178.443 175.800 0.268 0.000 1.103 175 F CA 1.479 59.593 58.000 0.191 0.000 1.248 175 F CB -0.199 38.876 39.000 0.124 0.000 0.999 175 F HN 0.090 nan 8.300 nan 0.000 0.475 176 V N 0.941 120.952 119.914 0.162 0.000 2.332 176 V HA -0.319 3.690 4.120 -0.186 0.000 0.248 176 V C 2.784 178.976 176.094 0.163 0.000 1.055 176 V CA 2.661 65.036 62.300 0.124 0.000 1.038 176 V CB -1.818 30.130 31.823 0.209 0.000 0.651 176 V HN 0.493 nan 8.190 nan 0.000 0.450 177 K N -0.225 120.260 120.400 0.141 0.000 2.097 177 K HA -0.249 3.960 4.320 -0.186 0.000 0.206 177 K C 2.047 178.706 176.600 0.099 0.000 1.049 177 K CA 1.978 58.338 56.287 0.122 0.000 0.933 177 K CB -1.160 31.403 32.500 0.104 0.000 0.717 177 K HN 0.761 nan 8.250 nan 0.000 0.442 178 Y N -1.247 119.026 120.300 -0.045 0.000 2.263 178 Y HA -0.051 4.388 4.550 -0.185 0.000 0.292 178 Y C 2.217 178.010 175.900 -0.177 0.000 1.130 178 Y CA 1.399 59.440 58.100 -0.099 0.000 1.179 178 Y CB -0.209 38.190 38.460 -0.102 0.000 0.998 178 Y HN 0.346 nan 8.280 nan 0.000 0.532 179 Y N -0.340 119.602 120.300 -0.597 0.000 2.181 179 Y HA -0.253 4.185 4.550 -0.187 0.000 0.288 179 Y C 1.169 176.671 175.900 -0.663 0.000 1.146 179 Y CA 2.004 59.621 58.100 -0.806 0.000 1.164 179 Y CB -0.512 37.451 38.460 -0.829 0.000 0.982 179 Y HN 0.188 nan 8.280 nan 0.000 0.515 180 Y N -0.924 119.285 120.300 -0.151 0.000 2.468 180 Y HA 0.199 4.638 4.550 -0.185 0.000 0.268 180 Y C 1.058 176.859 175.900 -0.164 0.000 1.177 180 Y CA 0.096 58.119 58.100 -0.128 0.000 1.265 180 Y CB -0.003 38.440 38.460 -0.029 0.000 1.103 180 Y HN -0.153 nan 8.280 nan 0.000 0.522 181 S N 0.452 116.075 115.700 -0.128 0.000 2.465 181 S HA 0.203 4.562 4.470 -0.186 0.000 0.280 181 S C 1.481 175.991 174.600 -0.150 0.000 1.232 181 S CA -0.035 58.097 58.200 -0.113 0.000 1.066 181 S CB 0.503 63.633 63.200 -0.117 0.000 0.929 181 S HN 0.584 nan 8.310 nan 0.000 0.494 182 G N 3.083 111.834 108.800 -0.082 0.000 2.882 182 G HA2 0.298 4.147 3.960 -0.186 0.000 0.206 182 G HA3 0.298 4.147 3.960 -0.186 0.000 0.206 182 G C 0.497 175.352 174.900 -0.075 0.000 1.155 182 G CA 0.404 45.456 45.100 -0.080 0.000 0.800 182 G HN 0.993 nan 8.290 nan 0.000 0.524 183 K N 1.160 121.515 120.400 -0.075 0.000 3.098 183 K HA 0.437 4.646 4.320 -0.186 0.000 0.170 183 K C 0.168 176.742 176.600 -0.043 0.000 1.106 183 K CA -0.755 55.502 56.287 -0.049 0.000 0.864 183 K CB -0.142 32.344 32.500 -0.022 0.000 1.047 183 K HN 0.339 nan 8.250 nan 0.000 0.609 184 R N 1.365 121.814 120.500 -0.085 0.000 2.421 184 R HA 0.300 4.529 4.340 -0.186 0.000 0.305 184 R C 1.491 177.832 176.300 0.068 0.000 1.039 184 R CA 0.688 56.759 56.100 -0.049 0.000 1.003 184 R CB 0.831 31.016 30.300 -0.193 0.000 0.959 184 R HN 0.796 nan 8.270 nan 0.000 0.427 185 E N 3.722 124.012 120.200 0.150 0.000 2.013 185 E HA -0.049 4.189 4.350 -0.186 0.000 0.196 185 E C 1.100 177.773 176.600 0.121 0.000 0.964 185 E CA 1.484 57.949 56.400 0.107 0.000 0.854 185 E CB -0.446 29.304 29.700 0.085 0.000 0.816 185 E HN 0.661 nan 8.360 nan 0.000 0.489 186 K N -0.811 119.661 120.400 0.120 0.000 2.156 186 K HA 0.685 4.894 4.320 -0.186 0.000 0.242 186 K C 0.460 177.150 176.600 0.150 0.000 1.033 186 K CA 0.258 56.580 56.287 0.060 0.000 0.878 186 K CB -0.271 32.187 32.500 -0.071 0.000 1.057 186 K HN 1.461 nan 8.250 nan 0.000 0.505 187 V N 1.888 121.857 119.914 0.093 0.000 2.220 187 V HA 0.535 4.544 4.120 -0.186 0.000 0.265 187 V C -0.096 176.065 176.094 0.111 0.000 1.078 187 V CA -0.734 61.650 62.300 0.140 0.000 0.872 187 V CB -0.175 31.698 31.823 0.085 0.000 1.121 187 V HN 0.634 nan 8.190 nan 0.000 0.460 188 L N 2.998 124.305 121.223 0.139 0.000 2.379 188 L HA 0.694 4.922 4.340 -0.186 0.000 0.269 188 L C 0.058 177.099 176.870 0.286 0.000 1.084 188 L CA -0.647 54.248 54.840 0.092 0.000 0.802 188 L CB 1.650 43.616 42.059 -0.155 0.000 1.175 188 L HN 0.670 nan 8.230 nan 0.000 0.448 189 N N 0.368 119.195 118.700 0.212 0.000 2.308 189 N HA 0.449 5.077 4.740 -0.186 0.000 0.283 189 N C -1.701 173.841 175.510 0.053 0.000 1.105 189 N CA -0.375 52.789 53.050 0.189 0.000 0.840 189 N CB 2.457 41.010 38.487 0.109 0.000 1.633 189 N HN 0.194 nan 8.380 nan 0.000 0.476 190 V N 4.461 124.367 119.914 -0.014 0.000 2.350 190 V HA 0.429 4.438 4.120 -0.186 0.000 0.285 190 V C 0.700 176.774 176.094 -0.032 0.000 1.014 190 V CA -0.524 61.689 62.300 -0.145 0.000 0.831 190 V CB 0.733 32.291 31.823 -0.441 0.000 1.000 190 V HN 0.694 nan 8.190 nan 0.000 0.433 191 I N 0.694 121.258 120.570 -0.010 0.000 3.621 191 I HA 0.655 4.713 4.170 -0.186 0.000 0.325 191 I C 0.856 176.962 176.117 -0.017 0.000 1.554 191 I CA 0.435 61.743 61.300 0.012 0.000 1.053 191 I CB 0.571 38.578 38.000 0.012 0.000 1.302 191 I HN 0.466 nan 8.210 nan 0.000 0.518 192 S N 1.418 117.157 115.700 0.065 0.000 2.998 192 S HA 0.390 4.749 4.470 -0.186 0.000 0.256 192 S C 0.255 175.051 174.600 0.327 0.000 0.970 192 S CA -0.303 57.995 58.200 0.164 0.000 1.238 192 S CB 0.080 63.316 63.200 0.060 0.000 1.170 192 S HN 0.341 nan 8.310 nan 0.000 0.663 193 L N 3.157 124.553 121.223 0.288 0.000 2.415 193 L HA 0.345 4.573 4.340 -0.186 0.000 0.269 193 L C 0.140 177.184 176.870 0.291 0.000 1.244 193 L CA -0.343 54.632 54.840 0.225 0.000 1.113 193 L CB 0.312 42.445 42.059 0.124 0.000 1.352 193 L HN 0.357 nan 8.230 nan 0.000 0.433 194 E N 3.407 123.655 120.200 0.080 0.000 2.217 194 E HA -0.007 4.232 4.350 -0.186 0.000 0.279 194 E C -0.132 176.413 176.600 -0.091 0.000 1.068 194 E CA -0.112 56.077 56.400 -0.351 0.000 0.882 194 E CB 0.414 29.728 29.700 -0.643 0.000 1.039 194 E HN 0.456 nan 8.360 nan 0.000 0.418 195 F N 2.368 122.244 119.950 -0.124 0.000 2.698 195 F HA 0.328 4.743 4.527 -0.186 0.000 0.304 195 F C 1.172 176.951 175.800 -0.035 0.000 1.108 195 F CA -0.052 57.930 58.000 -0.030 0.000 1.263 195 F CB -0.310 38.719 39.000 0.048 0.000 1.013 195 F HN 0.353 nan 8.300 nan 0.000 0.532 196 S N -1.052 114.438 115.700 -0.350 0.000 2.515 196 S HA -0.154 4.204 4.470 -0.186 0.000 0.231 196 S C 1.130 175.676 174.600 -0.091 0.000 0.987 196 S CA 1.206 59.243 58.200 -0.271 0.000 0.936 196 S CB -0.484 62.533 63.200 -0.305 0.000 0.766 196 S HN 0.445 nan 8.310 nan 0.000 0.528 197 D N 1.863 122.237 120.400 -0.043 0.000 2.388 197 D HA 0.188 4.716 4.640 -0.186 0.000 0.221 197 D C 0.767 177.094 176.300 0.044 0.000 1.133 197 D CA 0.232 54.228 54.000 -0.005 0.000 0.831 197 D CB 0.352 41.141 40.800 -0.018 0.000 0.962 197 D HN 0.630 nan 8.370 nan 0.000 0.502 198 T N -5.239 109.372 114.554 0.095 0.000 2.819 198 T HA 0.574 4.812 4.350 -0.186 0.000 0.271 198 T C 1.565 176.348 174.700 0.138 0.000 0.986 198 T CA -0.053 62.126 62.100 0.131 0.000 0.989 198 T CB 0.968 69.948 68.868 0.186 0.000 1.396 198 T HN -0.135 nan 8.240 nan 0.000 0.597 199 R N -0.493 120.104 120.500 0.162 0.000 2.161 199 R HA 0.383 4.612 4.340 -0.186 0.000 0.213 199 R C 2.368 178.768 176.300 0.166 0.000 1.055 199 R CA 1.079 57.286 56.100 0.177 0.000 0.996 199 R CB -1.663 28.776 30.300 0.231 0.000 0.901 199 R HN 0.722 nan 8.270 nan 0.000 0.456 200 L N 0.464 121.797 121.223 0.183 0.000 2.265 200 L HA -0.119 4.110 4.340 -0.186 0.000 0.215 200 L C 2.494 179.447 176.870 0.139 0.000 1.117 200 L CA 1.636 56.495 54.840 0.033 0.000 0.782 200 L CB -0.315 41.712 42.059 -0.053 0.000 0.914 200 L HN 0.490 nan 8.230 nan 0.000 0.441 201 S N 1.167 117.030 115.700 0.272 0.000 2.402 201 S HA -0.210 4.149 4.470 -0.186 0.000 0.233 201 S C 1.227 175.859 174.600 0.053 0.000 1.030 201 S CA 2.013 60.329 58.200 0.194 0.000 1.003 201 S CB -0.447 62.801 63.200 0.080 0.000 0.813 201 S HN 0.779 nan 8.310 nan 0.000 0.477 202 N N 0.399 119.102 118.700 0.005 0.000 2.314 202 N HA 0.229 4.858 4.740 -0.186 0.000 0.200 202 N C 1.005 176.448 175.510 -0.113 0.000 1.135 202 N CA 0.704 53.725 53.050 -0.048 0.000 0.835 202 N CB 0.062 38.532 38.487 -0.028 0.000 0.989 202 N HN 0.396 nan 8.380 nan 0.000 0.478 203 L N -1.382 119.739 121.223 -0.171 0.000 2.515 203 L HA 0.446 4.675 4.340 -0.186 0.000 0.223 203 L C 0.716 177.400 176.870 -0.311 0.000 1.079 203 L CA 0.364 55.028 54.840 -0.293 0.000 0.857 203 L CB -0.468 41.300 42.059 -0.484 0.000 1.050 203 L HN 0.129 nan 8.230 nan 0.000 0.476 204 V N 0.343 120.123 119.914 -0.223 0.000 2.555 204 V HA 0.717 4.725 4.120 -0.186 0.000 0.302 204 V C -0.808 175.192 176.094 -0.157 0.000 1.038 204 V CA -0.895 61.261 62.300 -0.239 0.000 0.887 204 V CB 1.681 33.395 31.823 -0.181 0.000 0.991 204 V HN 0.445 nan 8.190 nan 0.000 0.434 205 E N 2.371 122.454 120.200 -0.196 0.000 2.246 205 E HA 0.416 4.654 4.350 -0.186 0.000 0.266 205 E C -0.205 176.219 176.600 -0.294 0.000 0.880 205 E CA -0.314 55.967 56.400 -0.198 0.000 0.762 205 E CB 2.312 31.902 29.700 -0.182 0.000 1.180 205 E HN 0.910 nan 8.360 nan 0.000 0.416 206 T N 1.092 115.441 114.554 -0.342 0.000 2.766 206 T HA 0.404 4.642 4.350 -0.186 0.000 0.295 206 T C -2.301 172.000 174.700 -0.664 0.000 1.024 206 T CA -1.418 60.273 62.100 -0.682 0.000 1.018 206 T CB 0.478 69.008 68.868 -0.564 0.000 1.002 206 T HN 0.130 nan 8.240 nan 0.000 0.532 207 P HA 0.149 nan 4.420 nan 0.000 0.268 207 P C 0.920 177.998 177.300 -0.369 0.000 1.205 207 P CA -0.454 62.357 63.100 -0.482 0.000 0.771 207 P CB 0.587 32.102 31.700 -0.308 0.000 0.858 208 K N 3.310 123.549 120.400 -0.267 0.000 2.059 208 K HA -0.222 3.986 4.320 -0.186 0.000 0.212 208 K C 1.782 178.242 176.600 -0.234 0.000 1.050 208 K CA 1.841 57.996 56.287 -0.221 0.000 0.927 208 K CB -1.459 30.934 32.500 -0.178 0.000 0.714 208 K HN 0.477 nan 8.250 nan 0.000 0.447 209 I N 0.658 121.069 120.570 -0.266 0.000 2.264 209 I HA -0.151 3.907 4.170 -0.186 0.000 0.248 209 I C 2.248 178.155 176.117 -0.350 0.000 1.111 209 I CA 1.404 62.522 61.300 -0.302 0.000 1.382 209 I CB -0.330 37.423 38.000 -0.411 0.000 1.060 209 I HN 0.180 nan 8.210 nan 0.000 0.418 210 V N 0.820 120.465 119.914 -0.449 0.000 2.343 210 V HA -0.261 3.748 4.120 -0.186 0.000 0.247 210 V C 2.621 178.469 176.094 -0.410 0.000 1.051 210 V CA 2.063 63.937 62.300 -0.710 0.000 1.036 210 V CB -0.812 30.525 31.823 -0.809 0.000 0.654 210 V HN 0.389 nan 8.190 nan 0.000 0.451 211 R N -0.139 120.195 120.500 -0.276 0.000 2.115 211 R HA -0.078 4.150 4.340 -0.186 0.000 0.230 211 R C 2.385 178.638 176.300 -0.078 0.000 1.111 211 R CA 0.917 56.931 56.100 -0.145 0.000 0.976 211 R CB -0.247 29.972 30.300 -0.136 0.000 0.870 211 R HN 0.469 nan 8.270 nan 0.000 0.445 212 K N 0.592 120.932 120.400 -0.100 0.000 2.097 212 K HA -0.057 4.152 4.320 -0.186 0.000 0.205 212 K C 2.063 178.673 176.600 0.018 0.000 1.050 212 K CA 0.968 57.229 56.287 -0.044 0.000 0.938 212 K CB 0.041 32.500 32.500 -0.068 0.000 0.718 212 K HN 0.209 nan 8.250 nan 0.000 0.442 213 L N 0.564 121.790 121.223 0.004 0.000 2.202 213 L HA 0.012 4.240 4.340 -0.186 0.000 0.205 213 L C 1.313 178.349 176.870 0.278 0.000 1.083 213 L CA -0.092 54.827 54.840 0.133 0.000 0.790 213 L CB -0.107 42.018 42.059 0.110 0.000 0.942 213 L HN -0.012 nan 8.230 nan 0.000 0.452 214 S N -0.214 115.623 115.700 0.228 0.000 2.629 214 S HA -0.141 4.218 4.470 -0.186 0.000 0.302 214 S C 0.871 175.723 174.600 0.420 0.000 1.244 214 S CA -0.298 58.107 58.200 0.342 0.000 1.098 214 S CB 0.150 63.493 63.200 0.237 0.000 0.858 214 S HN 0.212 nan 8.310 nan 0.000 0.502 215 W N 4.357 125.798 121.300 0.235 0.000 2.333 215 W HA -0.110 4.439 4.660 -0.185 0.000 0.316 215 W C 2.342 178.991 176.519 0.217 0.000 1.215 215 W CA 0.823 58.278 57.345 0.184 0.000 1.278 215 W CB -1.442 28.113 29.460 0.159 0.000 1.154 215 W HN 0.613 nan 8.180 nan 0.000 0.486 216 V N 0.045 120.270 119.914 0.518 0.000 2.295 216 V HA -0.293 3.716 4.120 -0.186 0.000 0.246 216 V C 2.265 178.531 176.094 0.287 0.000 1.049 216 V CA 2.448 64.992 62.300 0.408 0.000 1.024 216 V CB -1.340 30.661 31.823 0.296 0.000 0.648 216 V HN 0.222 nan 8.190 nan 0.000 0.447 217 E N 0.120 120.456 120.200 0.227 0.000 2.110 217 E HA -0.209 4.029 4.350 -0.186 0.000 0.193 217 E C 1.889 178.560 176.600 0.119 0.000 0.988 217 E CA 1.738 58.222 56.400 0.140 0.000 0.804 217 E CB -0.331 29.430 29.700 0.101 0.000 0.745 217 E HN 0.790 nan 8.360 nan 0.000 0.458 218 N N -1.147 117.632 118.700 0.132 0.000 2.322 218 N HA 0.196 4.824 4.740 -0.186 0.000 0.181 218 N C 1.365 176.878 175.510 0.005 0.000 1.088 218 N CA 0.573 53.659 53.050 0.060 0.000 0.885 218 N CB 0.729 39.248 38.487 0.054 0.000 1.013 218 N HN 0.327 nan 8.380 nan 0.000 0.472 219 L N -1.356 119.895 121.223 0.047 0.000 3.174 219 L HA 0.278 4.506 4.340 -0.186 0.000 0.283 219 L C 0.008 176.855 176.870 -0.039 0.000 1.187 219 L CA -0.229 54.577 54.840 -0.056 0.000 1.018 219 L CB 1.010 42.974 42.059 -0.159 0.000 1.433 219 L HN 0.143 nan 8.230 nan 0.000 0.593 220 W N 5.968 127.218 121.300 -0.083 0.000 2.368 220 W HA 0.223 4.771 4.660 -0.186 0.000 0.316 220 W C -2.094 174.310 176.519 -0.192 0.000 1.375 220 W CA -1.256 56.008 57.345 -0.134 0.000 1.261 220 W CB 0.759 30.226 29.460 0.013 0.000 1.298 220 W HN -0.104 nan 8.180 nan 0.000 0.539 221 P HA -0.017 nan 4.420 nan 0.000 0.271 221 P C 0.681 177.895 177.300 -0.143 0.000 1.218 221 P CA 0.344 63.190 63.100 -0.422 0.000 0.780 221 P CB 1.111 32.435 31.700 -0.627 0.000 0.901 222 E N 1.195 121.367 120.200 -0.047 0.000 2.058 222 E HA -0.154 4.085 4.350 -0.186 0.000 0.194 222 E C 0.005 176.621 176.600 0.026 0.000 0.997 222 E CA 1.471 57.888 56.400 0.027 0.000 0.801 222 E CB 0.187 29.893 29.700 0.011 0.000 0.746 222 E HN 0.630 nan 8.360 nan 0.000 0.450 223 E N 0.063 120.247 120.200 -0.027 0.000 2.114 223 E HA 0.311 4.550 4.350 -0.186 0.000 0.266 223 E C -0.563 176.020 176.600 -0.028 0.000 0.896 223 E CA -0.467 55.927 56.400 -0.011 0.000 0.750 223 E CB 1.199 30.891 29.700 -0.013 0.000 1.121 223 E HN 0.215 nan 8.360 nan 0.000 0.413 224 C N -0.580 118.729 119.300 0.015 0.000 3.292 224 C HA 0.313 4.661 4.460 -0.186 0.000 0.338 224 C C 1.314 176.312 174.990 0.014 0.000 1.323 224 C CA -0.700 58.337 59.018 0.032 0.000 1.232 224 C CB 0.136 27.938 27.740 0.104 0.000 1.517 224 C HN 0.593 nan 8.230 nan 0.000 0.470 225 V N -1.163 118.643 119.914 -0.181 0.000 2.970 225 V HA 0.192 4.201 4.120 -0.186 0.000 0.260 225 V C 0.673 176.633 176.094 -0.224 0.000 1.100 225 V CA 1.075 63.201 62.300 -0.288 0.000 1.122 225 V CB -1.217 30.329 31.823 -0.460 0.000 0.721 225 V HN 0.666 nan 8.190 nan 0.000 0.483 226 F N 1.387 121.463 119.950 0.209 0.000 2.382 226 F HA 0.628 5.044 4.527 -0.185 0.000 0.331 226 F C 1.013 177.039 175.800 0.375 0.000 1.121 226 F CA -0.143 58.048 58.000 0.319 0.000 1.183 226 F CB 0.158 39.446 39.000 0.480 0.000 1.207 226 F HN 0.150 nan 8.300 nan 0.000 0.555 227 E N 2.457 122.919 120.200 0.437 0.000 2.290 227 E HA 0.192 4.430 4.350 -0.186 0.000 0.277 227 E C 0.168 176.830 176.600 0.103 0.000 1.035 227 E CA -0.854 55.687 56.400 0.235 0.000 0.873 227 E CB 0.249 30.014 29.700 0.108 0.000 1.029 227 E HN 0.660 nan 8.360 nan 0.000 0.419 228 R N 3.110 123.575 120.500 -0.058 0.000 2.537 228 R HA 0.065 4.294 4.340 -0.186 0.000 0.281 228 R C -2.166 173.772 176.300 -0.603 0.000 0.988 228 R CA -1.037 54.637 56.100 -0.710 0.000 1.077 228 R CB 0.144 30.161 30.300 -0.472 0.000 0.932 228 R HN 0.338 nan 8.270 nan 0.000 0.409 229 P HA 0.090 nan 4.420 nan 0.000 0.276 229 P C -1.314 175.756 177.300 -0.384 0.000 1.264 229 P CA 0.012 62.764 63.100 -0.579 0.000 0.769 229 P CB 0.571 31.776 31.700 -0.826 0.000 0.840 230 N N 3.257 121.792 118.700 -0.276 0.000 2.816 230 N HA 0.184 4.813 4.740 -0.186 0.000 0.236 230 N C 0.145 175.555 175.510 -0.167 0.000 1.076 230 N CA -0.225 52.709 53.050 -0.195 0.000 0.902 230 N CB 1.303 39.678 38.487 -0.186 0.000 1.149 230 N HN 0.182 nan 8.380 nan 0.000 0.506 231 V N -0.701 119.190 119.914 -0.039 0.000 3.172 231 V HA 0.135 4.144 4.120 -0.186 0.000 0.343 231 V C 1.214 177.494 176.094 0.310 0.000 1.429 231 V CA -0.266 62.147 62.300 0.188 0.000 1.149 231 V CB 0.399 32.505 31.823 0.473 0.000 1.106 231 V HN 0.332 nan 8.190 nan 0.000 0.526 232 Q N 1.011 120.881 119.800 0.117 0.000 2.376 232 Q HA 0.258 4.487 4.340 -0.186 0.000 0.206 232 Q C 0.243 176.360 176.000 0.196 0.000 0.921 232 Q CA 0.516 56.460 55.803 0.235 0.000 0.911 232 Q CB 0.447 29.282 28.738 0.161 0.000 1.032 232 Q HN 0.652 nan 8.270 nan 0.000 0.510 233 K N 0.662 120.964 120.400 -0.164 0.000 2.616 233 K HA 0.403 4.611 4.320 -0.186 0.000 0.241 233 K C -1.792 174.481 176.600 -0.544 0.000 0.961 233 K CA -0.291 55.783 56.287 -0.355 0.000 0.942 233 K CB 1.208 33.220 32.500 -0.813 0.000 1.153 233 K HN -0.039 nan 8.250 nan 0.000 0.452 234 Y N 0.437 120.756 120.300 0.031 0.000 2.377 234 Y HA 0.282 4.721 4.550 -0.183 0.000 0.339 234 Y C 0.077 176.271 175.900 0.489 0.000 1.011 234 Y CA -0.878 57.355 58.100 0.220 0.000 1.093 234 Y CB 1.580 40.102 38.460 0.102 0.000 1.201 234 Y HN 0.475 nan 8.280 nan 0.000 0.455 235 C N 6.154 125.864 119.300 0.682 0.000 2.255 235 C HA 0.726 5.074 4.460 -0.186 0.000 0.326 235 C C -0.822 174.203 174.990 0.058 0.000 1.258 235 C CA -0.853 58.319 59.018 0.256 0.000 1.676 235 C CB -1.784 25.987 27.740 0.052 0.000 2.314 235 C HN 0.703 nan 8.230 nan 0.000 0.509 236 L N 7.313 128.475 121.223 -0.102 0.000 2.307 236 L HA 0.649 4.877 4.340 -0.186 0.000 0.284 236 L C 0.052 176.883 176.870 -0.065 0.000 1.023 236 L CA 0.062 54.875 54.840 -0.046 0.000 0.810 236 L CB 1.432 43.494 42.059 0.004 0.000 1.231 236 L HN 0.599 nan 8.230 nan 0.000 0.423 237 M N 2.693 122.300 119.600 0.011 0.000 2.067 237 M HA 0.450 4.819 4.480 -0.186 0.000 0.286 237 M C -0.961 175.525 176.300 0.311 0.000 0.922 237 M CA -0.021 55.349 55.300 0.116 0.000 0.937 237 M CB 1.860 34.528 32.600 0.114 0.000 1.550 237 M HN 0.490 nan 8.290 nan 0.000 0.433 238 S N 1.849 117.736 115.700 0.312 0.000 2.513 238 S HA 0.755 5.113 4.470 -0.186 0.000 0.299 238 S C -0.246 174.508 174.600 0.257 0.000 1.087 238 S CA -0.968 57.399 58.200 0.279 0.000 1.012 238 S CB 2.106 65.398 63.200 0.152 0.000 1.044 238 S HN 0.550 nan 8.310 nan 0.000 0.485 239 V N 0.577 120.592 119.914 0.168 0.000 2.973 239 V HA 0.598 4.606 4.120 -0.186 0.000 0.314 239 V C 0.482 176.561 176.094 -0.024 0.000 1.066 239 V CA -1.285 60.993 62.300 -0.037 0.000 1.021 239 V CB 0.574 32.335 31.823 -0.103 0.000 1.076 239 V HN 0.905 nan 8.190 nan 0.000 0.462 240 R N 0.971 121.420 120.500 -0.084 0.000 2.566 240 R HA -0.009 4.219 4.340 -0.186 0.000 0.273 240 R C 0.209 176.500 176.300 -0.014 0.000 0.981 240 R CA 1.263 57.334 56.100 -0.049 0.000 1.091 240 R CB -0.334 29.922 30.300 -0.073 0.000 0.924 240 R HN 1.043 nan 8.270 nan 0.000 0.411 241 D N 0.439 120.840 120.400 0.002 0.000 3.046 241 D HA -0.172 4.356 4.640 -0.186 0.000 0.210 241 D C -0.601 175.717 176.300 0.029 0.000 1.124 241 D CA 1.276 55.286 54.000 0.017 0.000 0.986 241 D CB -1.138 39.671 40.800 0.014 0.000 1.118 241 D HN 0.430 nan 8.370 nan 0.000 0.416 242 S N -0.560 115.160 115.700 0.033 0.000 2.560 242 S HA 0.490 4.849 4.470 -0.186 0.000 0.284 242 S C 0.270 174.884 174.600 0.024 0.000 1.327 242 S CA 0.495 58.720 58.200 0.042 0.000 1.055 242 S CB 0.304 63.539 63.200 0.059 0.000 0.868 242 S HN 0.392 nan 8.310 nan 0.000 0.506 243 Y N 0.155 120.469 120.300 0.023 0.000 2.534 243 Y HA 0.660 5.098 4.550 -0.186 0.000 0.345 243 Y C -0.120 175.781 175.900 0.002 0.000 1.031 243 Y CA -1.385 56.723 58.100 0.012 0.000 1.022 243 Y CB 1.372 39.851 38.460 0.031 0.000 1.292 243 Y HN 0.649 nan 8.280 nan 0.000 0.459 244 T N 3.187 117.731 114.554 -0.017 0.000 2.841 244 T HA 0.409 4.648 4.350 -0.186 0.000 0.285 244 T C -0.922 173.777 174.700 -0.003 0.000 0.991 244 T CA -0.427 61.662 62.100 -0.018 0.000 0.966 244 T CB 1.508 70.349 68.868 -0.045 0.000 0.962 244 T HN 0.809 nan 8.240 nan 0.000 0.438 245 D N 0.839 121.271 120.400 0.053 0.000 2.352 245 D HA 0.159 4.687 4.640 -0.186 0.000 0.238 245 D C -0.137 176.265 176.300 0.169 0.000 1.286 245 D CA -0.588 53.482 54.000 0.117 0.000 0.923 245 D CB 0.369 41.350 40.800 0.301 0.000 1.146 245 D HN 0.343 nan 8.370 nan 0.000 0.471 246 F N 1.678 121.776 119.950 0.248 0.000 2.608 246 F HA 0.130 4.541 4.527 -0.194 0.000 0.380 246 F C 1.043 177.056 175.800 0.355 0.000 1.083 246 F CA 0.738 58.813 58.000 0.125 0.000 1.266 246 F CB 0.215 39.097 39.000 -0.195 0.000 1.076 246 F HN 0.251 nan 8.300 nan 0.000 0.574 247 H N 2.088 121.225 119.070 0.112 0.000 3.014 247 H HA 0.556 4.998 4.556 -0.190 0.000 0.337 247 H C -1.591 173.571 175.328 -0.276 0.000 1.320 247 H CA -1.236 54.858 56.048 0.078 0.000 1.128 247 H CB 0.951 30.746 29.762 0.055 0.000 1.862 247 H HN 0.483 nan 8.280 nan 0.000 0.536 248 I N 1.545 122.019 120.570 -0.160 0.000 2.412 248 I HA 0.116 4.174 4.170 -0.186 0.000 0.296 248 I C -0.301 175.855 176.117 0.065 0.000 0.987 248 I CA -0.653 60.536 61.300 -0.186 0.000 1.180 248 I CB 1.437 39.314 38.000 -0.204 0.000 1.340 248 I HN 0.434 nan 8.210 nan 0.000 0.455 249 D N 5.566 126.007 120.400 0.068 0.000 2.414 249 D HA 0.138 4.667 4.640 -0.186 0.000 0.242 249 D C -0.274 176.001 176.300 -0.042 0.000 1.129 249 D CA 0.131 54.160 54.000 0.048 0.000 0.885 249 D CB 0.429 41.179 40.800 -0.084 0.000 1.198 249 D HN 0.197 nan 8.370 nan 0.000 0.437 250 F N -0.104 119.953 119.950 0.180 0.000 2.642 250 F HA 0.225 4.638 4.527 -0.189 0.000 0.371 250 F C 1.618 177.548 175.800 0.216 0.000 1.120 250 F CA -0.411 57.702 58.000 0.188 0.000 1.331 250 F CB -0.292 38.834 39.000 0.210 0.000 1.044 250 F HN 0.478 nan 8.300 nan 0.000 0.594 251 G N 1.156 110.165 108.800 0.349 0.000 2.180 251 G HA2 0.047 3.896 3.960 -0.186 0.000 0.263 251 G HA3 0.047 3.896 3.960 -0.186 0.000 0.263 251 G C 1.079 175.978 174.900 -0.003 0.000 0.989 251 G CA 0.531 45.740 45.100 0.181 0.000 0.692 251 G HN 2.587 nan 8.290 nan 0.000 0.526 252 G N -1.047 107.739 108.800 -0.024 0.000 2.249 252 G HA2 0.058 3.906 3.960 -0.186 0.000 0.273 252 G HA3 0.058 3.906 3.960 -0.186 0.000 0.273 252 G C 0.720 175.518 174.900 -0.169 0.000 1.036 252 G CA 1.408 46.462 45.100 -0.076 0.000 0.824 252 G HN 2.396 nan 8.290 nan 0.000 0.504 253 T N -1.556 112.869 114.554 -0.214 0.000 2.860 253 T HA 0.621 4.859 4.350 -0.186 0.000 0.299 253 T C 0.731 175.230 174.700 -0.335 0.000 1.045 253 T CA 0.213 62.132 62.100 -0.302 0.000 1.071 253 T CB 1.749 70.455 68.868 -0.270 0.000 0.985 253 T HN 0.430 nan 8.240 nan 0.000 0.537 254 S N 0.353 115.743 115.700 -0.517 0.000 2.632 254 S HA 0.598 4.956 4.470 -0.186 0.000 0.271 254 S C -0.140 174.253 174.600 -0.344 0.000 1.260 254 S CA -0.860 57.041 58.200 -0.500 0.000 1.010 254 S CB 1.415 64.247 63.200 -0.614 0.000 0.965 254 S HN 0.907 nan 8.310 nan 0.000 0.534 255 V N 3.136 123.049 119.914 -0.001 0.000 2.823 255 V HA 0.825 4.834 4.120 -0.186 0.000 0.312 255 V C -1.689 174.645 176.094 0.399 0.000 1.072 255 V CA -0.878 61.530 62.300 0.180 0.000 0.937 255 V CB 1.629 33.454 31.823 0.002 0.000 1.013 255 V HN 0.964 nan 8.190 nan 0.000 0.430 256 W N 5.160 126.611 121.300 0.251 0.000 2.689 256 W HA 0.711 5.261 4.660 -0.184 0.000 0.340 256 W C -2.417 174.102 176.519 0.001 0.000 1.060 256 W CA -1.416 55.863 57.345 -0.110 0.000 1.218 256 W CB 1.417 30.731 29.460 -0.243 0.000 1.410 256 W HN 0.718 nan 8.180 nan 0.000 0.528 257 Y N 2.817 123.008 120.300 -0.182 0.000 2.307 257 Y HA 0.242 4.681 4.550 -0.185 0.000 0.323 257 Y C -1.368 174.549 175.900 0.028 0.000 1.100 257 Y CA -0.730 57.259 58.100 -0.185 0.000 1.140 257 Y CB 1.179 39.529 38.460 -0.183 0.000 1.159 257 Y HN 0.665 nan 8.280 nan 0.000 0.436 258 H N 4.159 123.204 119.070 -0.042 0.000 2.511 258 H HA 0.643 5.088 4.556 -0.186 0.000 0.328 258 H C -1.391 173.972 175.328 0.058 0.000 1.044 258 H CA -0.546 55.577 56.048 0.125 0.000 1.212 258 H CB 1.138 31.073 29.762 0.289 0.000 1.428 258 H HN 0.422 nan 8.280 nan 0.000 0.483 259 V N 7.760 127.503 119.914 -0.284 0.000 2.408 259 V HA -0.012 3.996 4.120 -0.186 0.000 0.267 259 V C 0.913 176.896 176.094 -0.184 0.000 1.047 259 V CA -0.104 62.116 62.300 -0.134 0.000 0.937 259 V CB 0.824 32.643 31.823 -0.007 0.000 0.999 259 V HN 0.777 nan 8.190 nan 0.000 0.472 260 L N 5.642 126.887 121.223 0.036 0.000 2.168 260 L HA 0.375 4.603 4.340 -0.186 0.000 0.203 260 L C 1.153 178.093 176.870 0.117 0.000 1.078 260 L CA 1.641 56.582 54.840 0.169 0.000 0.780 260 L CB -0.247 41.989 42.059 0.295 0.000 0.939 260 L HN 0.661 nan 8.230 nan 0.000 0.451 261 K N -0.991 119.458 120.400 0.082 0.000 2.464 261 K HA 0.709 4.918 4.320 -0.186 0.000 0.253 261 K C 0.270 176.907 176.600 0.061 0.000 0.933 261 K CA -0.318 56.017 56.287 0.079 0.000 0.801 261 K CB 0.640 33.200 32.500 0.100 0.000 1.271 261 K HN 0.639 nan 8.250 nan 0.000 0.430 262 G N 0.066 108.897 108.800 0.052 0.000 2.512 262 G HA2 -0.051 3.798 3.960 -0.186 0.000 0.240 262 G HA3 -0.051 3.798 3.960 -0.186 0.000 0.240 262 G C -0.185 174.738 174.900 0.038 0.000 1.246 262 G CA 0.378 45.504 45.100 0.043 0.000 0.919 262 G HN 1.344 nan 8.290 nan 0.000 0.577 263 E N -0.397 119.826 120.200 0.038 0.000 2.372 263 E HA 0.628 4.867 4.350 -0.186 0.000 0.279 263 E C -1.145 175.473 176.600 0.029 0.000 0.946 263 E CA -0.854 55.566 56.400 0.034 0.000 0.769 263 E CB 1.357 31.067 29.700 0.017 0.000 1.230 263 E HN 0.511 nan 8.360 nan 0.000 0.442 264 K N 3.100 123.520 120.400 0.034 0.000 2.422 264 K HA 0.519 4.727 4.320 -0.186 0.000 0.251 264 K C -0.930 175.607 176.600 -0.105 0.000 0.933 264 K CA -0.739 55.511 56.287 -0.062 0.000 0.798 264 K CB 1.817 34.282 32.500 -0.058 0.000 1.238 264 K HN 0.453 nan 8.250 nan 0.000 0.428 265 I N 2.888 123.291 120.570 -0.278 0.000 2.378 265 I HA 0.349 4.408 4.170 -0.186 0.000 0.291 265 I C -0.843 174.872 176.117 -0.670 0.000 0.992 265 I CA -0.769 60.314 61.300 -0.361 0.000 1.154 265 I CB 0.812 38.592 38.000 -0.367 0.000 1.315 265 I HN 0.340 nan 8.210 nan 0.000 0.448 266 F N 5.332 124.957 119.950 -0.542 0.000 2.436 266 F HA 0.447 4.863 4.527 -0.186 0.000 0.340 266 F C -0.518 174.927 175.800 -0.592 0.000 1.113 266 F CA -0.537 57.193 58.000 -0.451 0.000 1.022 266 F CB 1.107 39.937 39.000 -0.282 0.000 1.128 266 F HN 0.229 nan 8.300 nan 0.000 0.466 267 Y N 4.124 124.452 120.300 0.047 0.000 2.369 267 Y HA 0.584 5.024 4.550 -0.183 0.000 0.337 267 Y C -0.571 175.521 175.900 0.320 0.000 0.961 267 Y CA -0.759 57.377 58.100 0.060 0.000 1.186 267 Y CB 0.889 39.310 38.460 -0.065 0.000 1.139 267 Y HN 0.334 nan 8.280 nan 0.000 0.494 268 L N 5.419 126.930 121.223 0.481 0.000 2.333 268 L HA 0.615 4.843 4.340 -0.186 0.000 0.280 268 L C -0.742 176.493 176.870 0.607 0.000 1.004 268 L CA -0.464 54.721 54.840 0.573 0.000 0.820 268 L CB 1.617 43.979 42.059 0.505 0.000 1.247 268 L HN 0.560 nan 8.230 nan 0.000 0.416 269 I N 3.340 124.177 120.570 0.444 0.000 2.436 269 I HA 0.385 4.443 4.170 -0.186 0.000 0.289 269 I C 0.109 176.029 176.117 -0.328 0.000 1.010 269 I CA -0.625 60.733 61.300 0.098 0.000 1.098 269 I CB 1.851 39.843 38.000 -0.013 0.000 1.266 269 I HN 0.565 nan 8.210 nan 0.000 0.434 270 R N 7.907 128.004 120.500 -0.673 0.000 2.570 270 R HA 0.137 4.365 4.340 -0.186 0.000 0.277 270 R C -1.984 173.845 176.300 -0.785 0.000 1.039 270 R CA -0.974 54.316 56.100 -1.348 0.000 1.065 270 R CB 0.658 30.513 30.300 -0.742 0.000 0.964 270 R HN 0.273 nan 8.270 nan 0.000 0.428 271 P HA 0.043 nan 4.420 nan 0.000 0.218 271 P C -0.436 176.698 177.300 -0.277 0.000 1.793 271 P CA -0.236 62.595 63.100 -0.447 0.000 0.941 271 P CB -0.069 31.382 31.700 -0.414 0.000 1.919 272 T N -1.809 112.607 114.554 -0.231 0.000 2.856 272 T HA 0.101 4.339 4.350 -0.186 0.000 0.306 272 T C 1.479 176.130 174.700 -0.082 0.000 1.062 272 T CA -0.304 61.717 62.100 -0.132 0.000 1.083 272 T CB 0.464 69.266 68.868 -0.109 0.000 0.984 272 T HN -0.070 nan 8.240 nan 0.000 0.542 273 N N 1.164 119.835 118.700 -0.048 0.000 2.094 273 N HA -0.142 4.486 4.740 -0.186 0.000 0.191 273 N C 2.185 177.690 175.510 -0.008 0.000 1.023 273 N CA 1.746 54.784 53.050 -0.021 0.000 0.857 273 N CB -1.086 37.395 38.487 -0.010 0.000 1.013 273 N HN 0.843 nan 8.380 nan 0.000 0.426 274 A N 1.300 124.109 122.820 -0.017 0.000 1.858 274 A HA -0.125 4.084 4.320 -0.186 0.000 0.216 274 A C 2.053 179.646 177.584 0.014 0.000 1.190 274 A CA 1.479 53.511 52.037 -0.007 0.000 0.617 274 A CB -0.588 18.397 19.000 -0.025 0.000 0.827 274 A HN 0.244 nan 8.150 nan 0.000 0.443 275 N N 0.277 118.971 118.700 -0.009 0.000 2.104 275 N HA -0.112 4.517 4.740 -0.186 0.000 0.190 275 N C 1.627 177.221 175.510 0.141 0.000 1.024 275 N CA 1.365 54.440 53.050 0.042 0.000 0.853 275 N CB -0.578 37.877 38.487 -0.052 0.000 1.008 275 N HN 0.507 nan 8.380 nan 0.000 0.424 276 L N 0.385 121.642 121.223 0.057 0.000 2.083 276 L HA -0.139 4.090 4.340 -0.186 0.000 0.209 276 L C 2.130 179.093 176.870 0.155 0.000 1.083 276 L CA 1.062 55.960 54.840 0.096 0.000 0.752 276 L CB -0.665 41.407 42.059 0.021 0.000 0.899 276 L HN 0.175 nan 8.230 nan 0.000 0.433 277 T N 0.188 114.805 114.554 0.104 0.000 2.701 277 T HA -0.142 4.096 4.350 -0.186 0.000 0.263 277 T C 1.970 176.746 174.700 0.126 0.000 1.040 277 T CA 1.160 63.314 62.100 0.090 0.000 1.147 277 T CB -0.273 68.627 68.868 0.054 0.000 0.865 277 T HN 0.166 nan 8.240 nan 0.000 0.426 278 L N 0.056 121.379 121.223 0.167 0.000 2.081 278 L HA -0.105 4.124 4.340 -0.186 0.000 0.212 278 L C 2.272 179.361 176.870 0.364 0.000 1.080 278 L CA 1.447 56.440 54.840 0.255 0.000 0.754 278 L CB -0.573 41.630 42.059 0.239 0.000 0.893 278 L HN 0.218 nan 8.230 nan 0.000 0.433 279 F N 0.831 120.855 119.950 0.123 0.000 2.113 279 F HA -0.223 4.217 4.527 -0.144 0.000 0.297 279 F C 2.571 178.358 175.800 -0.022 0.000 1.103 279 F CA 1.930 59.789 58.000 -0.235 0.000 1.248 279 F CB -0.154 38.644 39.000 -0.336 0.000 0.999 279 F HN 0.065 nan 8.300 nan 0.000 0.475 280 E N -0.622 119.558 120.200 -0.032 0.000 2.110 280 E HA -0.267 3.971 4.350 -0.186 0.000 0.193 280 E C 2.459 178.975 176.600 -0.139 0.000 0.988 280 E CA 1.380 57.703 56.400 -0.127 0.000 0.804 280 E CB -0.521 29.189 29.700 0.017 0.000 0.745 280 E HN 0.562 nan 8.360 nan 0.000 0.458 281 C N 0.142 119.422 119.300 -0.034 0.000 2.436 281 C HA -0.149 4.200 4.460 -0.186 0.000 0.277 281 C C 2.420 177.397 174.990 -0.021 0.000 1.241 281 C CA 1.257 60.271 59.018 -0.007 0.000 1.721 281 C CB -1.612 26.164 27.740 0.060 0.000 2.043 281 C HN 0.848 nan 8.230 nan 0.000 0.472 282 W N 1.055 122.242 121.300 -0.189 0.000 2.363 282 W HA -0.062 4.573 4.660 -0.042 0.000 0.296 282 W C 2.681 179.017 176.519 -0.305 0.000 1.212 282 W CA 1.846 59.075 57.345 -0.193 0.000 1.260 282 W CB -0.544 28.829 29.460 -0.144 0.000 1.131 282 W HN 0.348 nan 8.180 nan 0.000 0.530 283 S N -0.211 115.169 115.700 -0.534 0.000 2.357 283 S HA -0.160 4.199 4.470 -0.186 0.000 0.221 283 S C 1.945 176.234 174.600 -0.518 0.000 1.031 283 S CA 1.742 59.482 58.200 -0.767 0.000 0.982 283 S CB -0.775 61.966 63.200 -0.765 0.000 0.853 283 S HN 0.345 nan 8.310 nan 0.000 0.458 284 S N 0.369 115.864 115.700 -0.342 0.000 2.593 284 S HA 0.236 4.595 4.470 -0.186 0.000 0.217 284 S C 0.682 175.160 174.600 -0.204 0.000 0.966 284 S CA -0.147 57.914 58.200 -0.231 0.000 0.914 284 S CB -0.140 62.967 63.200 -0.156 0.000 0.776 284 S HN 0.324 nan 8.310 nan 0.000 0.523 285 S N 1.588 117.138 115.700 -0.250 0.000 2.576 285 S HA 0.559 4.918 4.470 -0.186 0.000 0.276 285 S C 0.477 174.960 174.600 -0.196 0.000 1.339 285 S CA -0.095 57.989 58.200 -0.192 0.000 1.039 285 S CB 0.312 63.401 63.200 -0.185 0.000 0.902 285 S HN 0.716 nan 8.310 nan 0.000 0.516 286 S N 2.231 117.854 115.700 -0.129 0.000 2.564 286 S HA 0.454 4.813 4.470 -0.186 0.000 0.278 286 S C 0.942 175.476 174.600 -0.110 0.000 1.333 286 S CA 0.265 58.399 58.200 -0.110 0.000 1.048 286 S CB -0.989 62.168 63.200 -0.072 0.000 0.900 286 S HN 2.048 nan 8.310 nan 0.000 0.505 287 N N 0.501 119.137 118.700 -0.107 0.000 2.714 287 N HA -0.194 4.435 4.740 -0.186 0.000 0.253 287 N C 0.923 176.355 175.510 -0.130 0.000 1.024 287 N CA 1.426 54.422 53.050 -0.090 0.000 0.726 287 N CB -2.289 36.171 38.487 -0.045 0.000 0.908 287 N HN 0.963 nan 8.380 nan 0.000 0.542 288 Q N 0.143 119.798 119.800 -0.242 0.000 2.124 288 Q HA -0.204 4.025 4.340 -0.186 0.000 0.202 288 Q C 1.381 177.220 176.000 -0.270 0.000 0.977 288 Q CA 2.082 57.612 55.803 -0.455 0.000 0.850 288 Q CB -0.171 28.153 28.738 -0.689 0.000 0.901 288 Q HN 1.018 nan 8.270 nan 0.000 0.429 289 N N -0.226 118.398 118.700 -0.128 0.000 2.416 289 N HA 0.009 4.637 4.740 -0.186 0.000 0.215 289 N C 0.552 176.112 175.510 0.083 0.000 1.208 289 N CA 0.932 53.994 53.050 0.019 0.000 0.834 289 N CB 0.098 38.587 38.487 0.004 0.000 1.072 289 N HN 0.462 nan 8.380 nan 0.000 0.472 290 E N 0.166 120.422 120.200 0.093 0.000 2.332 290 E HA 0.267 4.506 4.350 -0.186 0.000 0.202 290 E C 0.545 177.266 176.600 0.202 0.000 0.877 290 E CA 0.200 56.671 56.400 0.118 0.000 0.979 290 E CB -0.136 29.604 29.700 0.067 0.000 0.969 290 E HN 0.402 nan 8.360 nan 0.000 0.495 291 M N 0.278 120.041 119.600 0.272 0.000 2.216 291 M HA 0.511 4.880 4.480 -0.186 0.000 0.356 291 M C -0.572 176.052 176.300 0.540 0.000 1.205 291 M CA -0.781 54.743 55.300 0.374 0.000 1.122 291 M CB 1.273 34.110 32.600 0.394 0.000 1.571 291 M HN 0.305 nan 8.290 nan 0.000 0.464 292 F N 2.466 122.566 119.950 0.251 0.000 2.404 292 F HA 0.228 4.643 4.527 -0.186 0.000 0.358 292 F C 0.327 176.139 175.800 0.021 0.000 1.120 292 F CA -0.608 57.515 58.000 0.206 0.000 1.144 292 F CB 0.581 39.657 39.000 0.128 0.000 1.133 292 F HN 0.561 nan 8.300 nan 0.000 0.495 293 F N 4.600 123.992 119.950 -0.931 0.000 2.325 293 F HA 0.141 4.555 4.527 -0.188 0.000 0.299 293 F C 1.992 177.080 175.800 -1.185 0.000 1.090 293 F CA 1.561 58.800 58.000 -1.268 0.000 1.392 293 F CB -0.385 37.417 39.000 -1.995 0.000 1.053 293 F HN 0.560 nan 8.300 nan 0.000 0.521 294 G N -0.400 107.434 108.800 -1.609 0.000 2.535 294 G HA2 -0.215 3.634 3.960 -0.186 0.000 0.218 294 G HA3 -0.215 3.634 3.960 -0.186 0.000 0.218 294 G C 1.237 175.898 174.900 -0.399 0.000 1.122 294 G CA 0.888 45.437 45.100 -0.919 0.000 0.769 294 G HN 0.294 nan 8.290 nan 0.000 0.549 295 D N 0.095 120.337 120.400 -0.263 0.000 2.249 295 D HA -0.008 4.521 4.640 -0.186 0.000 0.205 295 D C 2.496 178.631 176.300 -0.276 0.000 0.962 295 D CA 0.455 54.378 54.000 -0.129 0.000 0.860 295 D CB 0.028 40.848 40.800 0.035 0.000 0.955 295 D HN 0.365 nan 8.370 nan 0.000 0.505 296 Q N 0.309 119.814 119.800 -0.491 0.000 2.435 296 Q HA 0.022 4.251 4.340 -0.186 0.000 0.207 296 Q C 0.785 176.508 176.000 -0.463 0.000 0.956 296 Q CA 0.265 55.789 55.803 -0.464 0.000 0.917 296 Q CB 0.735 29.137 28.738 -0.559 0.000 0.997 296 Q HN 0.205 nan 8.270 nan 0.000 0.497 297 V N -2.987 116.602 119.914 -0.543 0.000 2.881 297 V HA 0.261 4.270 4.120 -0.186 0.000 0.316 297 V C 0.479 176.411 176.094 -0.270 0.000 1.070 297 V CA -0.777 61.276 62.300 -0.412 0.000 0.976 297 V CB 1.754 33.280 31.823 -0.495 0.000 1.038 297 V HN -0.166 nan 8.190 nan 0.000 0.446 298 D N 1.810 122.089 120.400 -0.202 0.000 2.123 298 D HA 0.066 4.595 4.640 -0.186 0.000 0.196 298 D C 0.964 177.165 176.300 -0.165 0.000 0.992 298 D CA 2.557 56.468 54.000 -0.148 0.000 0.833 298 D CB -0.009 40.728 40.800 -0.105 0.000 0.954 298 D HN 0.974 nan 8.370 nan 0.000 0.455 299 K N -0.716 119.552 120.400 -0.220 0.000 2.535 299 K HA 0.599 4.808 4.320 -0.186 0.000 0.250 299 K C -1.296 175.040 176.600 -0.439 0.000 0.948 299 K CA -0.673 55.415 56.287 -0.333 0.000 0.796 299 K CB 1.402 33.697 32.500 -0.341 0.000 1.216 299 K HN 0.174 nan 8.250 nan 0.000 0.432 300 C N 3.390 122.467 119.300 -0.371 0.000 2.396 300 C HA 0.873 5.222 4.460 -0.186 0.000 0.321 300 C C -1.293 173.664 174.990 -0.055 0.000 1.233 300 C CA -0.937 57.999 59.018 -0.137 0.000 1.440 300 C CB -0.796 27.053 27.740 0.181 0.000 2.110 300 C HN 0.777 nan 8.230 nan 0.000 0.473 301 Y N 3.461 123.953 120.300 0.319 0.000 2.361 301 Y HA 0.606 5.045 4.550 -0.185 0.000 0.332 301 Y C 0.643 176.635 175.900 0.154 0.000 1.101 301 Y CA -0.440 57.810 58.100 0.249 0.000 1.137 301 Y CB 0.834 39.416 38.460 0.204 0.000 1.207 301 Y HN 0.714 nan 8.280 nan 0.000 0.463 302 K N 1.376 121.914 120.400 0.229 0.000 2.263 302 K HA 0.642 4.850 4.320 -0.186 0.000 0.272 302 K C -1.056 175.532 176.600 -0.021 0.000 1.033 302 K CA -0.643 55.614 56.287 -0.051 0.000 0.884 302 K CB 0.860 33.324 32.500 -0.060 0.000 1.107 302 K HN 0.935 nan 8.250 nan 0.000 0.460 303 C N 2.874 122.118 119.300 -0.094 0.000 2.316 303 C HA 0.799 5.148 4.460 -0.186 0.000 0.324 303 C C 0.831 175.797 174.990 -0.040 0.000 1.226 303 C CA -0.165 58.828 59.018 -0.041 0.000 1.450 303 C CB -0.382 27.333 27.740 -0.041 0.000 2.123 303 C HN 1.075 nan 8.230 nan 0.000 0.454 304 S N 4.253 119.935 115.700 -0.030 0.000 2.523 304 S HA 0.608 4.967 4.470 -0.186 0.000 0.275 304 S C -0.320 174.295 174.600 0.023 0.000 1.281 304 S CA -0.221 57.973 58.200 -0.011 0.000 1.050 304 S CB 0.467 63.662 63.200 -0.008 0.000 0.937 304 S HN 0.815 nan 8.310 nan 0.000 0.492 305 V N 4.827 124.781 119.914 0.066 0.000 2.350 305 V HA 0.364 4.373 4.120 -0.186 0.000 0.285 305 V C 0.063 176.189 176.094 0.053 0.000 1.014 305 V CA -0.711 61.629 62.300 0.068 0.000 0.831 305 V CB 0.684 32.585 31.823 0.130 0.000 1.000 305 V HN 0.912 nan 8.190 nan 0.000 0.433 306 K N 2.248 122.661 120.400 0.021 0.000 2.267 306 K HA 0.535 4.744 4.320 -0.186 0.000 0.236 306 K C -0.037 176.556 176.600 -0.012 0.000 1.030 306 K CA -0.883 55.412 56.287 0.013 0.000 0.930 306 K CB 0.994 33.503 32.500 0.014 0.000 1.182 306 K HN 0.596 nan 8.250 nan 0.000 0.474 307 Q N 0.141 119.939 119.800 -0.003 0.000 2.283 307 Q HA 0.001 4.230 4.340 -0.186 0.000 0.301 307 Q C 0.749 176.736 176.000 -0.021 0.000 1.063 307 Q CA 1.314 57.111 55.803 -0.011 0.000 0.952 307 Q CB 0.145 28.900 28.738 0.029 0.000 1.166 307 Q HN 0.919 nan 8.270 nan 0.000 0.381 308 G N 2.131 110.886 108.800 -0.074 0.000 2.179 308 G HA2 -0.295 3.554 3.960 -0.186 0.000 0.260 308 G HA3 -0.295 3.554 3.960 -0.186 0.000 0.260 308 G C -0.011 174.907 174.900 0.030 0.000 0.977 308 G CA 0.028 45.153 45.100 0.041 0.000 0.641 308 G HN 0.564 nan 8.290 nan 0.000 0.533 309 Q N 0.231 119.952 119.800 -0.132 0.000 2.226 309 Q HA 0.642 4.871 4.340 -0.186 0.000 0.256 309 Q C -0.668 175.315 176.000 -0.029 0.000 0.962 309 Q CA -0.132 55.656 55.803 -0.025 0.000 0.887 309 Q CB 1.624 30.357 28.738 -0.008 0.000 1.282 309 Q HN 0.202 nan 8.270 nan 0.000 0.449 310 T N 1.890 116.509 114.554 0.109 0.000 2.840 310 T HA 0.440 4.679 4.350 -0.186 0.000 0.287 310 T C -1.284 173.426 174.700 0.017 0.000 0.991 310 T CA -0.600 61.576 62.100 0.126 0.000 0.964 310 T CB 0.880 69.886 68.868 0.230 0.000 0.954 310 T HN 0.302 nan 8.240 nan 0.000 0.438 311 L N 3.735 124.899 121.223 -0.098 0.000 2.307 311 L HA 0.735 4.963 4.340 -0.186 0.000 0.284 311 L C -1.657 175.065 176.870 -0.248 0.000 1.023 311 L CA -0.623 54.119 54.840 -0.163 0.000 0.810 311 L CB 0.496 42.330 42.059 -0.375 0.000 1.231 311 L HN 0.574 nan 8.230 nan 0.000 0.423 312 F N 5.936 125.897 119.950 0.020 0.000 2.402 312 F HA 0.526 4.942 4.527 -0.186 0.000 0.355 312 F C -0.049 175.793 175.800 0.070 0.000 1.123 312 F CA -0.469 57.629 58.000 0.164 0.000 1.021 312 F CB 1.156 40.281 39.000 0.208 0.000 1.160 312 F HN 0.240 nan 8.300 nan 0.000 0.451 313 I N 5.705 126.331 120.570 0.092 0.000 2.336 313 I HA 0.356 4.415 4.170 -0.186 0.000 0.292 313 I C -2.262 173.678 176.117 -0.294 0.000 0.991 313 I CA -2.125 59.039 61.300 -0.225 0.000 1.227 313 I CB 1.357 39.121 38.000 -0.392 0.000 1.366 313 I HN 0.308 nan 8.210 nan 0.000 0.466 314 P HA 0.142 nan 4.420 nan 0.000 0.277 314 P C -0.563 176.520 177.300 -0.362 0.000 1.276 314 P CA -0.512 61.954 63.100 -1.057 0.000 0.788 314 P CB 0.250 31.262 31.700 -1.147 0.000 1.114 315 T N 0.537 114.917 114.554 -0.290 0.000 2.871 315 T HA 0.295 4.533 4.350 -0.186 0.000 0.296 315 T C 1.405 176.098 174.700 -0.013 0.000 0.998 315 T CA 1.361 63.373 62.100 -0.147 0.000 1.162 315 T CB -0.901 67.863 68.868 -0.174 0.000 0.947 315 T HN 0.847 nan 8.240 nan 0.000 0.536 316 G N 2.407 111.187 108.800 -0.034 0.000 2.184 316 G HA2 -0.244 3.605 3.960 -0.186 0.000 0.264 316 G HA3 -0.244 3.605 3.960 -0.186 0.000 0.264 316 G C 0.077 174.931 174.900 -0.077 0.000 0.975 316 G CA -0.362 44.697 45.100 -0.069 0.000 0.642 316 G HN 0.719 nan 8.290 nan 0.000 0.536 317 W N 0.813 122.028 121.300 -0.141 0.000 2.264 317 W HA 0.545 5.095 4.660 -0.184 0.000 0.331 317 W C 1.042 177.540 176.519 -0.036 0.000 1.364 317 W CA -0.159 57.136 57.345 -0.082 0.000 1.253 317 W CB 0.217 29.628 29.460 -0.081 0.000 1.215 317 W HN 0.160 nan 8.180 nan 0.000 0.561 318 I N 6.472 127.053 120.570 0.017 0.000 2.371 318 I HA 0.150 4.209 4.170 -0.186 0.000 0.290 318 I C 0.362 176.610 176.117 0.218 0.000 1.028 318 I CA -0.341 60.886 61.300 -0.120 0.000 1.345 318 I CB 0.389 38.198 38.000 -0.318 0.000 1.407 318 I HN 0.357 nan 8.210 nan 0.000 0.501 319 H N 4.721 123.800 119.070 0.016 0.000 2.974 319 H HA 0.818 5.266 4.556 -0.180 0.000 0.366 319 H C -1.590 173.681 175.328 -0.095 0.000 1.155 319 H CA -1.227 54.877 56.048 0.093 0.000 1.186 319 H CB 1.256 31.076 29.762 0.096 0.000 1.799 319 H HN 0.603 nan 8.280 nan 0.000 0.541 320 A N 2.094 124.806 122.820 -0.181 0.000 2.311 320 A HA 0.682 4.891 4.320 -0.186 0.000 0.334 320 A C -0.712 176.824 177.584 -0.079 0.000 1.139 320 A CA -0.703 51.117 52.037 -0.362 0.000 0.830 320 A CB 1.559 19.888 19.000 -1.118 0.000 1.234 320 A HN 0.445 nan 8.150 nan 0.000 0.483 321 V N 1.365 121.208 119.914 -0.118 0.000 2.577 321 V HA 0.508 4.516 4.120 -0.186 0.000 0.303 321 V C -0.870 175.148 176.094 -0.127 0.000 1.042 321 V CA -0.470 61.641 62.300 -0.315 0.000 0.872 321 V CB 1.225 32.749 31.823 -0.498 0.000 0.998 321 V HN 0.834 nan 8.190 nan 0.000 0.423 322 L N 3.840 125.006 121.223 -0.095 0.000 2.325 322 L HA 0.781 5.009 4.340 -0.186 0.000 0.278 322 L C 0.213 177.027 176.870 -0.093 0.000 1.023 322 L CA 0.456 55.296 54.840 0.000 0.000 0.811 322 L CB 2.257 44.420 42.059 0.174 0.000 1.249 322 L HN 0.735 nan 8.230 nan 0.000 0.431 323 T N 6.629 121.158 114.554 -0.041 0.000 2.947 323 T HA 0.365 4.604 4.350 -0.186 0.000 0.337 323 T C -2.102 172.594 174.700 -0.007 0.000 1.139 323 T CA -0.780 61.303 62.100 -0.029 0.000 0.992 323 T CB 1.016 69.884 68.868 -0.001 0.000 1.043 323 T HN 0.542 nan 8.240 nan 0.000 0.498 324 P HA 0.127 nan 4.420 nan 0.000 0.235 324 P C 0.031 177.327 177.300 -0.006 0.000 1.177 324 P CA 0.260 63.361 63.100 0.002 0.000 0.785 324 P CB 0.510 32.216 31.700 0.010 0.000 0.885 325 V N 0.715 120.624 119.914 -0.008 0.000 2.841 325 V HA 0.226 4.234 4.120 -0.186 0.000 0.310 325 V C -0.504 175.582 176.094 -0.013 0.000 1.090 325 V CA -1.017 61.274 62.300 -0.015 0.000 0.930 325 V CB 1.931 33.752 31.823 -0.003 0.000 1.014 325 V HN -0.183 nan 8.190 nan 0.000 0.425 326 D N 1.840 122.211 120.400 -0.049 0.000 2.658 326 D HA -0.008 4.521 4.640 -0.186 0.000 0.230 326 D C -0.165 176.171 176.300 0.059 0.000 1.118 326 D CA 0.583 54.554 54.000 -0.047 0.000 0.848 326 D CB 0.495 41.187 40.800 -0.179 0.000 1.160 326 D HN 0.631 nan 8.370 nan 0.000 0.497 327 C N 3.893 123.269 119.300 0.127 0.000 2.455 327 C HA 0.636 4.984 4.460 -0.186 0.000 0.320 327 C C -0.909 174.153 174.990 0.120 0.000 1.226 327 C CA -0.846 58.242 59.018 0.117 0.000 1.569 327 C CB 0.556 28.357 27.740 0.103 0.000 2.200 327 C HN 0.537 nan 8.230 nan 0.000 0.491 328 L N 6.014 127.266 121.223 0.048 0.000 2.319 328 L HA 0.869 5.098 4.340 -0.186 0.000 0.281 328 L C -0.159 176.618 176.870 -0.155 0.000 1.005 328 L CA 0.090 54.890 54.840 -0.068 0.000 0.828 328 L CB 1.028 43.058 42.059 -0.048 0.000 1.227 328 L HN 0.919 nan 8.230 nan 0.000 0.415 329 A N 4.182 126.818 122.820 -0.306 0.000 2.515 329 A HA 0.867 5.075 4.320 -0.186 0.000 0.296 329 A C -1.574 175.610 177.584 -0.666 0.000 1.094 329 A CA -0.465 51.341 52.037 -0.386 0.000 0.718 329 A CB 0.989 19.787 19.000 -0.336 0.000 1.307 329 A HN 0.559 nan 8.150 nan 0.000 0.408 330 F N -0.034 119.814 119.950 -0.170 0.000 2.546 330 F HA 0.775 5.191 4.527 -0.185 0.000 0.320 330 F C 0.860 176.275 175.800 -0.642 0.000 1.076 330 F CA 0.233 58.145 58.000 -0.147 0.000 0.928 330 F CB 2.920 42.014 39.000 0.158 0.000 1.189 330 F HN 0.961 nan 8.300 nan 0.000 0.465 331 G N -0.152 108.240 108.800 -0.679 0.000 2.495 331 G HA2 0.633 4.481 3.960 -0.186 0.000 0.294 331 G HA3 0.633 4.481 3.960 -0.186 0.000 0.294 331 G C -1.369 172.933 174.900 -0.996 0.000 1.397 331 G CA -0.225 43.973 45.100 -1.504 0.000 0.790 331 G HN 1.056 nan 8.290 nan 0.000 0.486 332 G N -1.062 107.141 108.800 -0.995 0.000 2.441 332 G HA2 0.558 4.407 3.960 -0.186 0.000 0.294 332 G HA3 0.558 4.407 3.960 -0.186 0.000 0.294 332 G C -1.959 173.064 174.900 0.205 0.000 1.393 332 G CA -0.757 44.336 45.100 -0.011 0.000 0.796 332 G HN 0.696 nan 8.290 nan 0.000 0.494 333 N N -0.720 118.271 118.700 0.486 0.000 2.229 333 N HA 0.803 5.431 4.740 -0.186 0.000 0.298 333 N C -1.420 174.463 175.510 0.622 0.000 1.114 333 N CA -0.460 52.841 53.050 0.418 0.000 0.776 333 N CB 2.776 41.367 38.487 0.173 0.000 1.501 333 N HN 0.662 nan 8.380 nan 0.000 0.474 334 F N -1.144 118.977 119.950 0.285 0.000 2.693 334 F HA 0.619 5.036 4.527 -0.184 0.000 0.309 334 F C -1.977 173.889 175.800 0.111 0.000 1.129 334 F CA -1.135 57.030 58.000 0.275 0.000 0.948 334 F CB 1.060 40.234 39.000 0.291 0.000 1.315 334 F HN 0.123 nan 8.300 nan 0.000 0.447 335 L N 1.901 123.145 121.223 0.034 0.000 2.322 335 L HA 0.791 5.019 4.340 -0.186 0.000 0.269 335 L C -0.728 175.827 176.870 -0.525 0.000 1.012 335 L CA -0.832 53.709 54.840 -0.497 0.000 0.815 335 L CB 2.138 43.761 42.059 -0.727 0.000 1.295 335 L HN 1.017 nan 8.230 nan 0.000 0.438 336 H N -2.242 116.253 119.070 -0.958 0.000 2.933 336 H HA 0.415 4.860 4.556 -0.186 0.000 0.310 336 H C -0.744 174.311 175.328 -0.454 0.000 1.351 336 H CA -0.888 54.814 56.048 -0.576 0.000 1.137 336 H CB 1.156 30.920 29.762 0.003 0.000 1.853 336 H HN 0.240 nan 8.280 nan 0.000 0.539 337 S N -0.138 115.759 115.700 0.328 0.000 2.557 337 S HA 0.152 4.510 4.470 -0.186 0.000 0.223 337 S C 1.274 176.118 174.600 0.406 0.000 0.969 337 S CA -0.203 58.294 58.200 0.495 0.000 0.927 337 S CB -0.138 63.456 63.200 0.658 0.000 0.806 337 S HN 0.515 nan 8.310 nan 0.000 0.489 338 L N 1.065 122.508 121.223 0.367 0.000 2.240 338 L HA 0.155 4.384 4.340 -0.186 0.000 0.211 338 L C 0.390 177.320 176.870 0.099 0.000 1.106 338 L CA 0.686 55.557 54.840 0.052 0.000 0.793 338 L CB -0.100 41.954 42.059 -0.009 0.000 0.927 338 L HN 0.230 nan 8.230 nan 0.000 0.446 339 N N -0.383 118.374 118.700 0.094 0.000 2.672 339 N HA 0.253 4.882 4.740 -0.186 0.000 0.295 339 N C 0.868 176.367 175.510 -0.018 0.000 1.924 339 N CA 0.006 53.072 53.050 0.027 0.000 0.851 339 N CB 1.076 39.565 38.487 0.003 0.000 1.281 339 N HN 0.138 nan 8.380 nan 0.000 0.494 340 I N 0.646 121.259 120.570 0.071 0.000 2.208 340 I HA -0.282 3.777 4.170 -0.186 0.000 0.245 340 I C 2.505 178.666 176.117 0.073 0.000 1.097 340 I CA 1.435 62.781 61.300 0.077 0.000 1.363 340 I CB 0.108 38.226 38.000 0.197 0.000 1.051 340 I HN 0.345 nan 8.210 nan 0.000 0.413 341 E N 0.632 120.900 120.200 0.113 0.000 2.085 341 E HA -0.312 3.927 4.350 -0.186 0.000 0.194 341 E C 2.192 178.829 176.600 0.062 0.000 0.994 341 E CA 1.611 58.071 56.400 0.099 0.000 0.801 341 E CB -0.049 29.761 29.700 0.183 0.000 0.743 341 E HN 0.240 nan 8.360 nan 0.000 0.453 342 M N 0.769 120.387 119.600 0.031 0.000 2.132 342 M HA -0.162 4.207 4.480 -0.186 0.000 0.263 342 M C 1.921 178.214 176.300 -0.012 0.000 1.065 342 M CA 1.706 57.003 55.300 -0.005 0.000 1.122 342 M CB -0.126 32.453 32.600 -0.035 0.000 1.365 342 M HN 0.079 nan 8.290 nan 0.000 0.411 343 Q N -0.552 119.229 119.800 -0.031 0.000 2.084 343 Q HA -0.163 4.066 4.340 -0.186 0.000 0.202 343 Q C 2.062 178.160 176.000 0.163 0.000 0.978 343 Q CA 1.787 57.589 55.803 -0.001 0.000 0.844 343 Q CB -0.285 28.390 28.738 -0.105 0.000 0.898 343 Q HN 0.512 nan 8.270 nan 0.000 0.426 344 L N 0.269 121.616 121.223 0.208 0.000 2.056 344 L HA -0.184 4.045 4.340 -0.186 0.000 0.207 344 L C 2.299 179.286 176.870 0.194 0.000 1.078 344 L CA 1.107 56.120 54.840 0.288 0.000 0.749 344 L CB -0.310 41.868 42.059 0.198 0.000 0.901 344 L HN 0.106 nan 8.230 nan 0.000 0.433 345 K N 0.241 120.703 120.400 0.103 0.000 2.009 345 K HA -0.192 4.017 4.320 -0.186 0.000 0.210 345 K C 2.265 178.893 176.600 0.047 0.000 1.049 345 K CA 1.599 57.924 56.287 0.063 0.000 0.929 345 K CB -0.338 32.181 32.500 0.032 0.000 0.714 345 K HN 0.291 nan 8.250 nan 0.000 0.440 346 A N 0.751 123.588 122.820 0.029 0.000 1.877 346 A HA -0.218 3.991 4.320 -0.186 0.000 0.216 346 A C 2.084 179.670 177.584 0.002 0.000 1.186 346 A CA 1.484 53.523 52.037 0.004 0.000 0.620 346 A CB -0.888 18.096 19.000 -0.026 0.000 0.822 346 A HN 0.450 nan 8.150 nan 0.000 0.443 347 Y N 0.630 120.820 120.300 -0.183 0.000 2.114 347 Y HA -0.248 4.194 4.550 -0.181 0.000 0.282 347 Y C 2.176 177.984 175.900 -0.152 0.000 1.165 347 Y CA 2.433 60.321 58.100 -0.354 0.000 1.148 347 Y CB -0.422 37.519 38.460 -0.866 0.000 0.972 347 Y HN 0.454 nan 8.280 nan 0.000 0.504 348 E N -0.287 119.834 120.200 -0.131 0.000 2.285 348 E HA -0.068 4.170 4.350 -0.186 0.000 0.194 348 E C 2.116 178.648 176.600 -0.113 0.000 0.997 348 E CA 0.784 57.089 56.400 -0.158 0.000 0.845 348 E CB -0.197 29.540 29.700 0.062 0.000 0.782 348 E HN 0.596 nan 8.360 nan 0.000 0.491 349 I N 1.393 121.930 120.570 -0.055 0.000 2.202 349 I HA -0.283 3.776 4.170 -0.186 0.000 0.242 349 I C 2.350 178.449 176.117 -0.029 0.000 1.091 349 I CA 1.537 62.835 61.300 -0.004 0.000 1.368 349 I CB -0.333 37.712 38.000 0.075 0.000 1.058 349 I HN 0.206 nan 8.210 nan 0.000 0.410 350 E N 1.684 121.850 120.200 -0.057 0.000 2.338 350 E HA -0.197 4.042 4.350 -0.186 0.000 0.197 350 E C 2.170 178.691 176.600 -0.132 0.000 1.007 350 E CA 1.290 57.657 56.400 -0.056 0.000 0.849 350 E CB -0.258 29.437 29.700 -0.007 0.000 0.774 350 E HN 0.439 nan 8.360 nan 0.000 0.506 351 K N 2.120 122.378 120.400 -0.237 0.000 2.026 351 K HA -0.062 4.147 4.320 -0.186 0.000 0.208 351 K C 2.119 178.654 176.600 -0.108 0.000 1.048 351 K CA 1.542 57.696 56.287 -0.223 0.000 0.929 351 K CB -0.822 31.503 32.500 -0.292 0.000 0.713 351 K HN 0.192 nan 8.250 nan 0.000 0.439 352 R N -0.243 120.210 120.500 -0.079 0.000 2.148 352 R HA 0.208 4.436 4.340 -0.186 0.000 0.223 352 R C 2.396 178.665 176.300 -0.053 0.000 1.088 352 R CA 1.020 57.092 56.100 -0.047 0.000 0.985 352 R CB -0.255 30.028 30.300 -0.028 0.000 0.880 352 R HN 0.355 nan 8.270 nan 0.000 0.451 353 L N -0.201 120.987 121.223 -0.060 0.000 2.209 353 L HA 0.028 4.257 4.340 -0.186 0.000 0.207 353 L C 0.991 177.823 176.870 -0.064 0.000 1.094 353 L CA 0.056 54.854 54.840 -0.069 0.000 0.790 353 L CB -0.188 41.831 42.059 -0.067 0.000 0.932 353 L HN 0.171 nan 8.230 nan 0.000 0.447 360 R N 0.121 120.557 120.500 -0.107 0.000 2.604 360 R HA 0.678 4.907 4.340 -0.186 0.000 0.281 360 R C -0.664 175.699 176.300 0.105 0.000 1.020 360 R CA -0.330 55.825 56.100 0.092 0.000 0.899 360 R CB 0.299 30.666 30.300 0.113 0.000 1.205 360 R HN 1.220 nan 8.270 nan 0.000 0.450 361 F N 6.120 126.261 119.950 0.318 0.000 2.506 361 F HA 0.330 4.745 4.527 -0.188 0.000 0.369 361 F C -1.569 174.402 175.800 0.284 0.000 1.114 361 F CA -1.899 56.346 58.000 0.409 0.000 1.121 361 F CB 1.087 40.448 39.000 0.602 0.000 1.104 361 F HN 0.443 nan 8.300 nan 0.000 0.564 362 P HA -0.027 nan 4.420 nan 0.000 0.271 362 P C -0.658 176.737 177.300 0.159 0.000 1.216 362 P CA 0.136 63.266 63.100 0.050 0.000 0.771 362 P CB 0.598 32.248 31.700 -0.083 0.000 0.864 363 N N 0.774 119.634 118.700 0.266 0.000 2.735 363 N HA -0.233 4.395 4.740 -0.186 0.000 0.248 363 N C 0.559 176.340 175.510 0.452 0.000 1.083 363 N CA 0.461 53.689 53.050 0.297 0.000 0.703 363 N CB -1.709 36.962 38.487 0.307 0.000 1.005 363 N HN 0.512 nan 8.380 nan 0.000 0.550 364 F N 1.231 121.410 119.950 0.383 0.000 2.091 364 F HA -0.215 4.203 4.527 -0.181 0.000 0.299 364 F C 2.147 177.958 175.800 0.019 0.000 1.103 364 F CA 2.022 60.157 58.000 0.224 0.000 1.228 364 F CB 0.072 39.010 39.000 -0.104 0.000 0.984 364 F HN 0.172 nan 8.300 nan 0.000 0.477 365 E N -0.537 119.698 120.200 0.058 0.000 2.106 365 E HA -0.168 4.070 4.350 -0.186 0.000 0.192 365 E C 2.091 178.735 176.600 0.074 0.000 0.984 365 E CA 1.706 58.026 56.400 -0.133 0.000 0.806 365 E CB -0.377 29.084 29.700 -0.398 0.000 0.750 365 E HN 0.416 nan 8.360 nan 0.000 0.458 366 T N 1.575 116.182 114.554 0.087 0.000 2.684 366 T HA -0.196 4.042 4.350 -0.186 0.000 0.267 366 T C 1.942 176.669 174.700 0.046 0.000 1.036 366 T CA 1.150 63.225 62.100 -0.042 0.000 1.148 366 T CB -0.245 68.439 68.868 -0.307 0.000 0.863 366 T HN 0.073 nan 8.240 nan 0.000 0.436 367 I N 0.747 121.498 120.570 0.302 0.000 2.315 367 I HA -0.102 3.956 4.170 -0.186 0.000 0.248 367 I C 2.365 178.492 176.117 0.018 0.000 1.117 367 I CA 0.668 62.189 61.300 0.369 0.000 1.404 367 I CB -0.547 37.807 38.000 0.590 0.000 1.071 367 I HN 0.290 nan 8.210 nan 0.000 0.419 368 C N -0.256 118.990 119.300 -0.090 0.000 2.413 368 C HA -0.211 4.138 4.460 -0.186 0.000 0.276 368 C C 2.504 177.538 174.990 0.074 0.000 1.248 368 C CA 0.904 59.844 59.018 -0.130 0.000 1.742 368 C CB -1.746 26.001 27.740 0.012 0.000 2.017 368 C HN 0.708 nan 8.230 nan 0.000 0.481 369 W N -0.545 120.804 121.300 0.081 0.000 2.335 369 W HA -0.153 4.395 4.660 -0.186 0.000 0.311 369 W C 2.511 178.903 176.519 -0.212 0.000 1.213 369 W CA 1.289 58.511 57.345 -0.206 0.000 1.274 369 W CB -0.849 28.357 29.460 -0.423 0.000 1.148 369 W HN 0.373 nan 8.180 nan 0.000 0.498 370 Y N -0.588 119.762 120.300 0.084 0.000 2.207 370 Y HA -0.273 4.165 4.550 -0.186 0.000 0.287 370 Y C 2.345 178.190 175.900 -0.092 0.000 1.156 370 Y CA 1.069 59.143 58.100 -0.043 0.000 1.182 370 Y CB -0.971 37.410 38.460 -0.131 0.000 0.979 370 Y HN -0.258 nan 8.280 nan 0.000 0.521 371 V N -0.490 119.370 119.914 -0.090 0.000 2.427 371 V HA -0.229 3.780 4.120 -0.186 0.000 0.248 371 V C 2.495 178.540 176.094 -0.081 0.000 1.051 371 V CA 1.838 63.947 62.300 -0.318 0.000 1.048 371 V CB -1.267 29.909 31.823 -1.079 0.000 0.666 371 V HN 0.591 nan 8.190 nan 0.000 0.456 372 G N -0.099 108.748 108.800 0.078 0.000 2.442 372 G HA2 -0.319 3.529 3.960 -0.186 0.000 0.219 372 G HA3 -0.319 3.529 3.960 -0.186 0.000 0.219 372 G C 1.830 176.828 174.900 0.163 0.000 1.141 372 G CA 1.326 46.572 45.100 0.244 0.000 0.763 372 G HN 0.447 nan 8.290 nan 0.000 0.554 373 K N -0.010 120.472 120.400 0.137 0.000 2.097 373 K HA -0.115 4.094 4.320 -0.186 0.000 0.205 373 K C 2.336 178.984 176.600 0.079 0.000 1.050 373 K CA 1.676 58.026 56.287 0.106 0.000 0.938 373 K CB -0.724 31.845 32.500 0.114 0.000 0.718 373 K HN 0.693 nan 8.250 nan 0.000 0.442 374 H N 0.009 119.065 119.070 -0.023 0.000 2.326 374 H HA 0.172 4.616 4.556 -0.186 0.000 0.301 374 H C 1.941 177.200 175.328 -0.115 0.000 1.081 374 H CA 2.320 58.330 56.048 -0.062 0.000 1.334 374 H CB -0.203 29.508 29.762 -0.085 0.000 1.385 374 H HN 0.330 nan 8.280 nan 0.000 0.504 375 I N -0.195 120.268 120.570 -0.179 0.000 2.286 375 I HA -0.211 3.848 4.170 -0.186 0.000 0.248 375 I C 2.206 178.041 176.117 -0.470 0.000 1.115 375 I CA 0.797 61.854 61.300 -0.405 0.000 1.392 375 I CB -0.203 37.628 38.000 -0.281 0.000 1.065 375 I HN 0.301 nan 8.210 nan 0.000 0.418 376 L N 1.609 122.753 121.223 -0.132 0.000 2.042 376 L HA -0.241 3.987 4.340 -0.186 0.000 0.210 376 L C 2.329 179.187 176.870 -0.020 0.000 1.076 376 L CA 2.736 57.595 54.840 0.033 0.000 0.749 376 L CB -1.253 40.860 42.059 0.089 0.000 0.893 376 L HN 0.362 nan 8.230 nan 0.000 0.432 377 D N -0.582 119.750 120.400 -0.113 0.000 2.117 377 D HA -0.150 4.379 4.640 -0.186 0.000 0.198 377 D C 1.941 178.145 176.300 -0.160 0.000 0.982 377 D CA 1.576 55.510 54.000 -0.111 0.000 0.828 377 D CB -0.472 40.258 40.800 -0.117 0.000 0.967 377 D HN 0.305 nan 8.370 nan 0.000 0.464 378 I N 0.397 120.769 120.570 -0.330 0.000 2.151 378 I HA -0.165 3.894 4.170 -0.186 0.000 0.243 378 I C 2.469 178.513 176.117 -0.122 0.000 1.080 378 I CA 1.153 62.270 61.300 -0.304 0.000 1.339 378 I CB -1.425 36.298 38.000 -0.462 0.000 1.039 378 I HN 0.158 nan 8.210 nan 0.000 0.409 379 F N 1.413 121.318 119.950 -0.075 0.000 2.046 379 F HA -0.171 4.244 4.527 -0.186 0.000 0.297 379 F C 2.823 178.601 175.800 -0.036 0.000 1.123 379 F CA 1.260 59.232 58.000 -0.046 0.000 1.199 379 F CB -1.250 37.731 39.000 -0.031 0.000 0.972 379 F HN 0.055 nan 8.300 nan 0.000 0.474 380 R N -0.141 120.458 120.500 0.165 0.000 2.094 380 R HA -0.179 4.049 4.340 -0.186 0.000 0.239 380 R C 2.520 178.848 176.300 0.046 0.000 1.137 380 R CA 1.511 57.660 56.100 0.082 0.000 0.943 380 R CB -1.395 28.936 30.300 0.052 0.000 0.850 380 R HN 0.433 nan 8.270 nan 0.000 0.433 381 G N 0.765 109.578 108.800 0.022 0.000 2.422 381 G HA2 -0.200 3.648 3.960 -0.186 0.000 0.218 381 G HA3 -0.200 3.648 3.960 -0.186 0.000 0.218 381 G C 1.455 176.360 174.900 0.008 0.000 1.146 381 G CA 0.352 45.454 45.100 0.003 0.000 0.769 381 G HN 0.139 nan 8.290 nan 0.000 0.547 382 L N -0.432 120.806 121.223 0.025 0.000 2.109 382 L HA 0.077 4.306 4.340 -0.186 0.000 0.207 382 L C 2.891 179.772 176.870 0.020 0.000 1.086 382 L CA 0.833 55.685 54.840 0.021 0.000 0.760 382 L CB -0.284 41.806 42.059 0.051 0.000 0.910 382 L HN 0.188 nan 8.230 nan 0.000 0.437 383 R N 0.715 121.240 120.500 0.041 0.000 2.075 383 R HA -0.170 4.058 4.340 -0.186 0.000 0.232 383 R C 1.951 178.260 176.300 0.015 0.000 1.126 383 R CA 1.507 57.624 56.100 0.028 0.000 0.963 383 R CB -0.036 30.282 30.300 0.031 0.000 0.858 383 R HN 0.358 nan 8.270 nan 0.000 0.435 384 E N -0.204 120.005 120.200 0.015 0.000 2.338 384 E HA -0.081 4.157 4.350 -0.186 0.000 0.197 384 E C 0.679 177.280 176.600 0.001 0.000 1.007 384 E CA 0.531 56.936 56.400 0.009 0.000 0.849 384 E CB 0.108 29.814 29.700 0.009 0.000 0.774 384 E HN 0.377 nan 8.360 nan 0.000 0.506 385 N N -0.033 118.664 118.700 -0.004 0.000 2.238 385 N HA 0.031 4.659 4.740 -0.186 0.000 0.222 385 N C 0.090 175.585 175.510 -0.025 0.000 1.133 385 N CA 0.560 53.601 53.050 -0.014 0.000 0.854 385 N CB 0.851 39.327 38.487 -0.019 0.000 1.041 385 N HN 0.054 nan 8.380 nan 0.000 0.510 386 R N 0.962 121.452 120.500 -0.017 0.000 3.516 386 R HA -0.198 4.031 4.340 -0.186 0.000 0.271 386 R C -0.176 176.087 176.300 -0.063 0.000 1.098 386 R CA 1.230 57.319 56.100 -0.018 0.000 0.732 386 R CB -2.773 27.522 30.300 -0.008 0.000 1.152 386 R HN 0.180 nan 8.270 nan 0.000 0.455 387 R N 0.823 121.267 120.500 -0.093 0.000 2.711 387 R HA 0.473 4.702 4.340 -0.186 0.000 0.284 387 R C -0.211 175.987 176.300 -0.171 0.000 0.968 387 R CA -0.538 55.420 56.100 -0.236 0.000 0.924 387 R CB 1.525 31.715 30.300 -0.185 0.000 1.162 387 R HN 0.772 nan 8.270 nan 0.000 0.465 388 H N 1.142 120.219 119.070 0.013 0.000 2.473 388 H HA 0.418 4.862 4.556 -0.186 0.000 0.327 388 H C -2.115 173.227 175.328 0.023 0.000 1.105 388 H CA -2.166 53.888 56.048 0.010 0.000 1.280 388 H CB 0.612 30.371 29.762 -0.005 0.000 1.450 388 H HN 0.255 nan 8.280 nan 0.000 0.492 389 P HA 0.166 nan 4.420 nan 0.000 0.274 389 P C -0.083 177.256 177.300 0.064 0.000 1.237 389 P CA -0.588 62.587 63.100 0.124 0.000 0.793 389 P CB 0.619 32.494 31.700 0.292 0.000 0.977 390 A N 1.452 124.241 122.820 -0.051 0.000 2.531 390 A HA 0.055 4.264 4.320 -0.186 0.000 0.236 390 A C 1.887 179.367 177.584 -0.173 0.000 1.062 390 A CA 0.564 52.514 52.037 -0.146 0.000 0.760 390 A CB -0.438 18.336 19.000 -0.376 0.000 0.995 390 A HN 0.637 nan 8.150 nan 0.000 0.501 391 S N 1.251 116.923 115.700 -0.046 0.000 2.374 391 S HA -0.246 4.113 4.470 -0.186 0.000 0.227 391 S C 1.783 176.417 174.600 0.057 0.000 1.037 391 S CA 2.343 60.557 58.200 0.024 0.000 1.024 391 S CB -0.747 62.493 63.200 0.067 0.000 0.861 391 S HN 1.102 nan 8.310 nan 0.000 0.456 392 Y N 0.357 120.721 120.300 0.105 0.000 2.352 392 Y HA 0.164 4.602 4.550 -0.186 0.000 0.292 392 Y C 2.084 178.087 175.900 0.173 0.000 1.136 392 Y CA 0.669 58.833 58.100 0.105 0.000 1.227 392 Y CB -0.585 37.918 38.460 0.070 0.000 0.991 392 Y HN 0.219 nan 8.280 nan 0.000 0.545 393 L N 0.036 121.048 121.223 -0.351 0.000 2.109 393 L HA -0.096 4.132 4.340 -0.186 0.000 0.207 393 L C 2.328 179.328 176.870 0.217 0.000 1.086 393 L CA 1.136 55.923 54.840 -0.089 0.000 0.760 393 L CB -0.556 41.343 42.059 -0.266 0.000 0.910 393 L HN 0.332 nan 8.230 nan 0.000 0.437 394 V N -0.555 119.481 119.914 0.202 0.000 2.261 394 V HA -0.347 3.661 4.120 -0.186 0.000 0.246 394 V C 2.412 178.598 176.094 0.152 0.000 1.047 394 V CA 2.106 64.511 62.300 0.176 0.000 1.015 394 V CB -0.832 31.013 31.823 0.036 0.000 0.642 394 V HN 0.546 nan 8.190 nan 0.000 0.446 395 H N 0.352 119.464 119.070 0.070 0.000 2.289 395 H HA -0.170 4.275 4.556 -0.186 0.000 0.296 395 H C 2.249 177.619 175.328 0.070 0.000 1.091 395 H CA 2.256 58.341 56.048 0.063 0.000 1.274 395 H CB -0.578 29.235 29.762 0.084 0.000 1.364 395 H HN 0.402 nan 8.280 nan 0.000 0.490 396 G N -0.990 108.000 108.800 0.317 0.000 2.418 396 G HA2 -0.240 3.609 3.960 -0.186 0.000 0.217 396 G HA3 -0.240 3.609 3.960 -0.186 0.000 0.217 396 G C 1.946 176.916 174.900 0.117 0.000 1.158 396 G CA 0.622 45.862 45.100 0.234 0.000 0.771 396 G HN 0.591 nan 8.290 nan 0.000 0.545 397 G N 0.851 109.748 108.800 0.160 0.000 2.440 397 G HA2 -0.214 3.634 3.960 -0.186 0.000 0.218 397 G HA3 -0.214 3.634 3.960 -0.186 0.000 0.218 397 G C 1.838 176.752 174.900 0.024 0.000 1.154 397 G CA 1.269 46.462 45.100 0.155 0.000 0.767 397 G HN 0.498 nan 8.290 nan 0.000 0.552 398 K N 0.595 120.988 120.400 -0.013 0.000 2.026 398 K HA 0.090 4.298 4.320 -0.186 0.000 0.208 398 K C 2.977 179.479 176.600 -0.163 0.000 1.048 398 K CA 1.011 57.238 56.287 -0.100 0.000 0.929 398 K CB -0.268 32.150 32.500 -0.137 0.000 0.713 398 K HN 0.258 nan 8.250 nan 0.000 0.439 399 A N 1.643 124.370 122.820 -0.156 0.000 1.908 399 A HA -0.162 4.046 4.320 -0.186 0.000 0.218 399 A C 2.151 179.554 177.584 -0.302 0.000 1.181 399 A CA 1.233 53.165 52.037 -0.175 0.000 0.627 399 A CB -0.723 18.234 19.000 -0.072 0.000 0.818 399 A HN 0.201 nan 8.150 nan 0.000 0.445 400 L N -0.603 120.410 121.223 -0.350 0.000 2.012 400 L HA -0.253 3.976 4.340 -0.186 0.000 0.210 400 L C 2.500 178.727 176.870 -1.072 0.000 1.073 400 L CA 2.015 56.410 54.840 -0.741 0.000 0.748 400 L CB -0.484 41.196 42.059 -0.632 0.000 0.891 400 L HN 0.454 nan 8.230 nan 0.000 0.431 401 N N -0.193 118.164 118.700 -0.572 0.000 2.223 401 N HA -0.157 4.472 4.740 -0.186 0.000 0.185 401 N C 1.842 177.182 175.510 -0.283 0.000 1.016 401 N CA 0.955 53.811 53.050 -0.324 0.000 0.863 401 N CB -0.129 38.308 38.487 -0.083 0.000 0.983 401 N HN 0.224 nan 8.380 nan 0.000 0.429 402 L N -0.293 120.747 121.223 -0.305 0.000 2.046 402 L HA -0.154 4.074 4.340 -0.186 0.000 0.208 402 L C 2.262 178.905 176.870 -0.378 0.000 1.077 402 L CA 1.361 56.047 54.840 -0.258 0.000 0.747 402 L CB -0.541 41.392 42.059 -0.210 0.000 0.896 402 L HN 0.189 nan 8.230 nan 0.000 0.432 403 A N -0.317 122.128 122.820 -0.625 0.000 1.930 403 A HA -0.194 4.014 4.320 -0.186 0.000 0.217 403 A C 1.999 178.857 177.584 -1.209 0.000 1.175 403 A CA 1.257 52.671 52.037 -1.039 0.000 0.627 403 A CB -0.632 17.607 19.000 -1.268 0.000 0.815 403 A HN 0.277 nan 8.150 nan 0.000 0.443 404 F N 0.255 119.663 119.950 -0.903 0.000 2.126 404 F HA -0.127 4.289 4.527 -0.186 0.000 0.299 404 F C 2.509 178.215 175.800 -0.157 0.000 1.096 404 F CA 1.278 58.926 58.000 -0.587 0.000 1.255 404 F CB -0.940 37.811 39.000 -0.414 0.000 0.997 404 F HN 0.189 nan 8.300 nan 0.000 0.479 405 R N -0.091 120.426 120.500 0.028 0.000 2.075 405 R HA -0.075 4.153 4.340 -0.186 0.000 0.232 405 R C 2.421 178.735 176.300 0.025 0.000 1.126 405 R CA 1.240 57.370 56.100 0.050 0.000 0.963 405 R CB -0.764 29.541 30.300 0.007 0.000 0.858 405 R HN 0.246 nan 8.270 nan 0.000 0.435 406 A N 0.635 123.401 122.820 -0.090 0.000 1.902 406 A HA -0.153 4.056 4.320 -0.186 0.000 0.217 406 A C 1.521 179.147 177.584 0.071 0.000 1.181 406 A CA 0.982 52.995 52.037 -0.040 0.000 0.623 406 A CB -0.646 18.292 19.000 -0.104 0.000 0.818 406 A HN 0.383 nan 8.150 nan 0.000 0.443 407 W N 0.652 121.899 121.300 -0.088 0.000 2.425 407 W HA -0.021 4.527 4.660 -0.188 0.000 0.277 407 W C 2.051 178.589 176.519 0.032 0.000 1.231 407 W CA 1.637 58.816 57.345 -0.277 0.000 1.248 407 W CB -1.337 28.050 29.460 -0.122 0.000 1.117 407 W HN 0.549 nan 8.180 nan 0.000 0.568 408 T N -2.929 111.828 114.554 0.338 0.000 3.054 408 T HA 0.272 4.510 4.350 -0.186 0.000 0.255 408 T C 0.785 175.593 174.700 0.180 0.000 1.035 408 T CA -0.405 61.862 62.100 0.279 0.000 0.941 408 T CB 0.261 69.306 68.868 0.295 0.000 1.026 408 T HN -0.173 nan 8.240 nan 0.000 0.533 409 R N 1.714 122.308 120.500 0.156 0.000 2.756 409 R HA 0.155 4.384 4.340 -0.186 0.000 0.264 409 R C 1.804 178.176 176.300 0.121 0.000 1.026 409 R CA -0.050 56.121 56.100 0.118 0.000 1.121 409 R CB 0.496 30.858 30.300 0.104 0.000 0.999 409 R HN 0.262 nan 8.270 nan 0.000 0.449 410 K N 2.541 122.997 120.400 0.093 0.000 2.020 410 K HA -0.279 3.930 4.320 -0.186 0.000 0.212 410 K C 2.070 178.727 176.600 0.095 0.000 1.050 410 K CA 2.313 58.651 56.287 0.084 0.000 0.929 410 K CB -0.068 32.470 32.500 0.063 0.000 0.714 410 K HN 0.710 nan 8.250 nan 0.000 0.443 411 E N 0.044 120.300 120.200 0.094 0.000 2.204 411 E HA -0.063 4.176 4.350 -0.186 0.000 0.194 411 E C 1.696 178.375 176.600 0.131 0.000 0.989 411 E CA 1.320 57.778 56.400 0.096 0.000 0.824 411 E CB -0.510 29.239 29.700 0.082 0.000 0.756 411 E HN 0.626 nan 8.360 nan 0.000 0.477 412 A N -0.356 122.567 122.820 0.171 0.000 1.997 412 A HA 0.353 4.562 4.320 -0.186 0.000 0.212 412 A C 2.253 180.041 177.584 0.340 0.000 1.178 412 A CA 0.940 53.138 52.037 0.268 0.000 0.698 412 A CB -0.137 19.026 19.000 0.272 0.000 0.842 412 A HN 0.439 nan 8.150 nan 0.000 0.458 413 L N 0.760 122.133 121.223 0.250 0.000 2.051 413 L HA -0.108 4.121 4.340 -0.186 0.000 0.214 413 L C -0.896 176.097 176.870 0.204 0.000 1.076 413 L CA 2.455 57.440 54.840 0.242 0.000 0.758 413 L CB -1.117 41.039 42.059 0.162 0.000 0.890 413 L HN 0.168 nan 8.230 nan 0.000 0.433 414 P HA -0.126 nan 4.420 nan 0.000 0.219 414 P C 0.745 178.084 177.300 0.064 0.000 1.146 414 P CA 1.529 64.684 63.100 0.092 0.000 0.808 414 P CB -0.106 31.636 31.700 0.071 0.000 0.779 415 D N -2.614 117.821 120.400 0.059 0.000 2.355 415 D HA -0.053 4.475 4.640 -0.186 0.000 0.218 415 D C 1.320 177.416 176.300 -0.340 0.000 1.004 415 D CA 0.916 54.836 54.000 -0.134 0.000 0.880 415 D CB -0.136 40.550 40.800 -0.190 0.000 0.911 415 D HN 0.415 nan 8.370 nan 0.000 0.528 416 H N -0.273 118.848 119.070 0.086 0.000 3.400 416 H HA 0.044 4.489 4.556 -0.186 0.000 0.251 416 H C 1.767 177.156 175.328 0.101 0.000 1.040 416 H CA 0.225 56.324 56.048 0.085 0.000 1.175 416 H CB 0.836 30.691 29.762 0.155 0.000 1.487 416 H HN 0.304 nan 8.280 nan 0.000 0.505 417 E N 1.450 121.757 120.200 0.179 0.000 2.118 417 E HA -0.171 4.068 4.350 -0.186 0.000 0.195 417 E C 0.553 177.202 176.600 0.081 0.000 0.992 417 E CA 1.399 57.861 56.400 0.103 0.000 0.804 417 E CB -0.129 29.614 29.700 0.072 0.000 0.741 417 E HN 0.194 nan 8.360 nan 0.000 0.458 418 D N 0.612 121.071 120.400 0.099 0.000 2.378 418 D HA -0.073 4.456 4.640 -0.186 0.000 0.222 418 D C 1.133 177.575 176.300 0.235 0.000 0.980 418 D CA 0.771 54.855 54.000 0.140 0.000 0.907 418 D CB 0.145 41.014 40.800 0.116 0.000 0.899 418 D HN 0.275 nan 8.370 nan 0.000 0.527 419 E N -0.340 119.948 120.200 0.147 0.000 2.473 419 E HA 0.158 4.397 4.350 -0.186 0.000 0.204 419 E C 1.030 177.577 176.600 -0.088 0.000 0.994 419 E CA -0.291 56.135 56.400 0.042 0.000 0.945 419 E CB 0.647 30.377 29.700 0.050 0.000 0.990 419 E HN 0.371 nan 8.360 nan 0.000 0.493 420 I N 3.757 124.269 120.570 -0.096 0.000 2.517 420 I HA 0.139 4.197 4.170 -0.186 0.000 0.285 420 I C -2.225 173.772 176.117 -0.200 0.000 1.106 420 I CA -1.982 59.041 61.300 -0.461 0.000 1.402 420 I CB 0.491 38.130 38.000 -0.602 0.000 1.399 420 I HN 0.028 nan 8.210 nan 0.000 0.535 421 P HA 0.156 nan 4.420 nan 0.000 0.275 421 P C 0.584 177.822 177.300 -0.102 0.000 1.227 421 P CA -0.129 62.972 63.100 0.002 0.000 0.781 421 P CB 0.683 32.260 31.700 -0.205 0.000 0.906 422 E N 1.498 121.684 120.200 -0.023 0.000 2.267 422 E HA -0.171 4.068 4.350 -0.186 0.000 0.197 422 E C 1.384 177.945 176.600 -0.065 0.000 0.998 422 E CA 1.976 58.339 56.400 -0.062 0.000 0.830 422 E CB -1.502 28.169 29.700 -0.048 0.000 0.751 422 E HN 0.668 nan 8.360 nan 0.000 0.491 423 T N -2.580 111.953 114.554 -0.035 0.000 3.194 423 T HA 0.364 4.602 4.350 -0.186 0.000 0.251 423 T C 0.405 175.073 174.700 -0.054 0.000 1.132 423 T CA 0.288 62.379 62.100 -0.016 0.000 1.028 423 T CB -0.027 68.874 68.868 0.055 0.000 0.976 423 T HN 0.128 nan 8.240 nan 0.000 0.535 424 V N 1.480 121.308 119.914 -0.143 0.000 2.407 424 V HA 0.717 4.726 4.120 -0.186 0.000 0.291 424 V C 0.458 176.417 176.094 -0.225 0.000 1.018 424 V CA -1.191 60.988 62.300 -0.201 0.000 0.842 424 V CB 1.070 32.686 31.823 -0.346 0.000 0.996 424 V HN 0.546 nan 8.190 nan 0.000 0.426 425 R N 2.064 122.476 120.500 -0.146 0.000 2.248 425 R HA 0.414 4.642 4.340 -0.186 0.000 0.337 425 R C 0.990 177.207 176.300 -0.138 0.000 1.106 425 R CA 0.353 56.377 56.100 -0.127 0.000 0.959 425 R CB 0.022 30.282 30.300 -0.066 0.000 1.075 425 R HN 0.837 nan 8.270 nan 0.000 0.480 426 T N 1.946 116.373 114.554 -0.211 0.000 2.635 426 T HA -0.192 4.047 4.350 -0.186 0.000 0.267 426 T C 2.554 177.246 174.700 -0.015 0.000 1.040 426 T CA 2.482 64.463 62.100 -0.199 0.000 1.156 426 T CB -0.194 68.513 68.868 -0.269 0.000 0.863 426 T HN 0.710 nan 8.240 nan 0.000 0.430 427 V N 0.768 120.678 119.914 -0.008 0.000 2.358 427 V HA -0.131 3.878 4.120 -0.186 0.000 0.246 427 V C 2.324 178.439 176.094 0.035 0.000 1.047 427 V CA 2.539 64.857 62.300 0.030 0.000 1.035 427 V CB -0.874 30.960 31.823 0.019 0.000 0.658 427 V HN 0.356 nan 8.190 nan 0.000 0.452 428 Q N -0.657 119.152 119.800 0.015 0.000 2.084 428 Q HA -0.171 4.058 4.340 -0.186 0.000 0.202 428 Q C 1.986 178.013 176.000 0.045 0.000 0.978 428 Q CA 1.993 57.810 55.803 0.022 0.000 0.844 428 Q CB -0.396 28.346 28.738 0.007 0.000 0.898 428 Q HN 0.709 nan 8.270 nan 0.000 0.426 429 L N -0.051 121.200 121.223 0.046 0.000 2.012 429 L HA -0.120 4.109 4.340 -0.186 0.000 0.210 429 L C 1.997 178.950 176.870 0.140 0.000 1.073 429 L CA 1.749 56.641 54.840 0.086 0.000 0.748 429 L CB -0.617 41.486 42.059 0.072 0.000 0.891 429 L HN 0.398 nan 8.230 nan 0.000 0.431 430 I N -1.003 119.659 120.570 0.154 0.000 2.179 430 I HA -0.354 3.704 4.170 -0.186 0.000 0.242 430 I C 2.550 178.736 176.117 0.115 0.000 1.088 430 I CA 1.399 62.806 61.300 0.177 0.000 1.357 430 I CB -0.540 37.567 38.000 0.178 0.000 1.051 430 I HN 0.077 nan 8.210 nan 0.000 0.409 431 K N 0.029 120.478 120.400 0.082 0.000 2.063 431 K HA -0.201 4.008 4.320 -0.186 0.000 0.208 431 K C 1.673 178.306 176.600 0.056 0.000 1.048 431 K CA 1.763 58.084 56.287 0.057 0.000 0.928 431 K CB -0.700 31.825 32.500 0.043 0.000 0.713 431 K HN 0.452 nan 8.250 nan 0.000 0.442 432 D N 0.076 120.517 120.400 0.068 0.000 2.149 432 D HA 0.038 4.567 4.640 -0.186 0.000 0.201 432 D C 1.914 178.268 176.300 0.090 0.000 0.972 432 D CA 0.691 54.733 54.000 0.069 0.000 0.835 432 D CB -0.213 40.629 40.800 0.069 0.000 0.966 432 D HN 0.115 nan 8.370 nan 0.000 0.476 433 L N 0.636 121.933 121.223 0.125 0.000 2.046 433 L HA -0.177 4.051 4.340 -0.186 0.000 0.208 433 L C 2.352 179.266 176.870 0.074 0.000 1.077 433 L CA 1.169 56.103 54.840 0.157 0.000 0.747 433 L CB -0.240 41.940 42.059 0.203 0.000 0.896 433 L HN -0.010 nan 8.230 nan 0.000 0.432 434 A N -0.347 122.504 122.820 0.051 0.000 1.902 434 A HA -0.266 3.943 4.320 -0.186 0.000 0.217 434 A C 2.366 179.937 177.584 -0.021 0.000 1.181 434 A CA 1.797 53.838 52.037 0.007 0.000 0.623 434 A CB -0.549 18.461 19.000 0.016 0.000 0.818 434 A HN 0.345 nan 8.150 nan 0.000 0.443 435 R N -0.556 119.941 120.500 -0.005 0.000 2.073 435 R HA -0.132 4.096 4.340 -0.186 0.000 0.234 435 R C 2.086 178.355 176.300 -0.052 0.000 1.134 435 R CA 1.532 57.622 56.100 -0.017 0.000 0.952 435 R CB -0.202 30.099 30.300 0.003 0.000 0.850 435 R HN 0.494 nan 8.270 nan 0.000 0.433 436 E N 0.452 120.618 120.200 -0.055 0.000 2.118 436 E HA -0.216 4.022 4.350 -0.186 0.000 0.195 436 E C 2.045 178.457 176.600 -0.314 0.000 0.992 436 E CA 1.234 57.555 56.400 -0.131 0.000 0.804 436 E CB -0.181 29.494 29.700 -0.043 0.000 0.741 436 E HN 0.464 nan 8.360 nan 0.000 0.458 437 I N 0.600 120.977 120.570 -0.322 0.000 2.252 437 I HA -0.229 3.830 4.170 -0.186 0.000 0.245 437 I C 2.628 178.619 176.117 -0.210 0.000 1.102 437 I CA 0.870 61.956 61.300 -0.356 0.000 1.385 437 I CB -0.142 37.709 38.000 -0.248 0.000 1.064 437 I HN -0.010 nan 8.210 nan 0.000 0.414 438 R N 0.552 120.973 120.500 -0.133 0.000 2.073 438 R HA -0.151 4.078 4.340 -0.186 0.000 0.234 438 R C 2.332 178.584 176.300 -0.081 0.000 1.134 438 R CA 1.343 57.392 56.100 -0.086 0.000 0.952 438 R CB -0.525 29.745 30.300 -0.050 0.000 0.850 438 R HN 0.331 nan 8.270 nan 0.000 0.433 439 L N 0.278 121.451 121.223 -0.084 0.000 2.079 439 L HA -0.188 4.041 4.340 -0.186 0.000 0.210 439 L C 2.354 179.176 176.870 -0.079 0.000 1.081 439 L CA 0.998 55.800 54.840 -0.064 0.000 0.752 439 L CB -0.362 41.665 42.059 -0.054 0.000 0.896 439 L HN 0.041 nan 8.230 nan 0.000 0.433 440 V N -0.681 119.154 119.914 -0.132 0.000 2.548 440 V HA -0.193 3.815 4.120 -0.186 0.000 0.249 440 V C 2.171 178.201 176.094 -0.106 0.000 1.055 440 V CA 1.553 63.777 62.300 -0.126 0.000 1.065 440 V CB -0.276 31.424 31.823 -0.204 0.000 0.681 440 V HN 0.450 nan 8.190 nan 0.000 0.462 441 E N -0.435 119.699 120.200 -0.111 0.000 2.276 441 E HA -0.025 4.213 4.350 -0.186 0.000 0.193 441 E C 0.660 177.203 176.600 -0.095 0.000 0.983 441 E CA -0.018 56.324 56.400 -0.098 0.000 0.861 441 E CB 0.146 29.789 29.700 -0.095 0.000 0.817 441 E HN 0.549 nan 8.360 nan 0.000 0.485 442 D N 1.244 121.599 120.400 -0.076 0.000 2.434 442 D HA -0.063 4.466 4.640 -0.186 0.000 0.252 442 D C 1.256 177.485 176.300 -0.119 0.000 1.185 442 D CA 0.015 53.976 54.000 -0.064 0.000 0.886 442 D CB 0.569 41.372 40.800 0.004 0.000 1.148 442 D HN 0.150 nan 8.370 nan 0.000 0.483 443 I N 0.449 120.861 120.570 -0.263 0.000 2.830 443 I HA -0.030 4.029 4.170 -0.186 0.000 0.263 443 I C 0.737 176.606 176.117 -0.413 0.000 1.230 443 I CA 0.519 61.588 61.300 -0.386 0.000 1.480 443 I CB -0.295 37.390 38.000 -0.524 0.000 1.095 443 I HN 0.183 nan 8.210 nan 0.000 0.455 444 F N 1.133 121.072 119.950 -0.019 0.000 2.811 444 F HA 0.340 4.756 4.527 -0.186 0.000 0.301 444 F C 1.106 176.898 175.800 -0.013 0.000 1.151 444 F CA 0.235 58.226 58.000 -0.015 0.000 1.412 444 F CB -0.298 38.694 39.000 -0.013 0.000 1.113 444 F HN 0.293 nan 8.300 nan 0.000 0.579 445 Q N 0.000 119.851 119.800 0.086 0.000 2.315 445 Q HA 0.000 4.229 4.340 -0.186 0.000 0.214 445 Q CA 0.000 55.830 55.803 0.045 0.000 1.022 445 Q CB 0.000 28.771 28.738 0.056 0.000 1.108 445 Q HN 0.000 nan 8.270 nan 0.000 0.481