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 2oxc_1_A DATA FIRST_RESID 62 DATA SEQUENCE ADFESLLLSR PVLEGLRAAG FERPSPVQLK AIPLGRCGLD LIVQAKSGTG DATA SEQUENCE KTCVFSTIAL DSLVLENLST QILILAPTRE IAVQIHSVIT AIGIKMEGLE DATA SEQUENCE CHVFIGGTPL SQDKTRLKKC HIAVGSPGRI KQLIELDYLN PGSIRLFILD DATA SEQUENCE EADKLLEEGS FQEQINWIYS SLPASKQMLA VSATYPEFLA NALTKYMRDP DATA SEQUENCE TFVRL 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 62 A HA 0.000 nan 4.320 nan 0.000 0.244 62 A C 0.000 177.513 177.584 -0.119 0.000 1.274 62 A CA 0.000 51.992 52.037 -0.075 0.000 0.836 62 A CB 0.000 18.958 19.000 -0.070 0.000 0.831 63 D N -0.231 120.114 120.400 -0.091 0.000 2.487 63 D HA 0.663 5.302 4.640 -0.001 0.000 0.262 63 D C 0.781 177.021 176.300 -0.101 0.000 1.130 63 D CA -0.620 53.316 54.000 -0.107 0.000 1.038 63 D CB 0.707 41.502 40.800 -0.008 0.000 1.142 63 D HN 0.250 nan 8.370 nan 0.000 0.575 64 F N 0.492 120.446 119.950 0.006 0.000 2.216 64 F HA -0.082 4.444 4.527 -0.002 0.000 0.300 64 F C 2.207 178.009 175.800 0.003 0.000 1.085 64 F CA 0.904 58.906 58.000 0.004 0.000 1.326 64 F CB -0.180 38.827 39.000 0.012 0.000 1.027 64 F HN 0.379 nan 8.300 nan 0.000 0.497 65 E N -0.062 120.240 120.200 0.170 0.000 2.118 65 E HA -0.202 4.147 4.350 -0.001 0.000 0.195 65 E C 2.339 178.978 176.600 0.064 0.000 0.992 65 E CA 1.618 58.076 56.400 0.097 0.000 0.804 65 E CB -0.506 29.233 29.700 0.066 0.000 0.741 65 E HN 0.345 nan 8.360 nan 0.000 0.458 66 S N -0.068 115.658 115.700 0.043 0.000 2.507 66 S HA -0.067 4.402 4.470 -0.001 0.000 0.235 66 S C 1.616 176.233 174.600 0.028 0.000 0.988 66 S CA 0.573 58.786 58.200 0.022 0.000 0.944 66 S CB -0.243 62.956 63.200 -0.001 0.000 0.762 66 S HN 0.221 nan 8.310 nan 0.000 0.526 67 L N 0.642 121.898 121.223 0.054 0.000 2.592 67 L HA 0.382 4.721 4.340 -0.001 0.000 0.227 67 L C 0.473 177.378 176.870 0.059 0.000 1.127 67 L CA -0.044 54.833 54.840 0.062 0.000 0.884 67 L CB -0.571 41.552 42.059 0.105 0.000 1.065 67 L HN 0.267 nan 8.230 nan 0.000 0.457 68 L N -0.729 120.527 121.223 0.054 0.000 4.089 68 L HA -0.236 4.103 4.340 -0.001 0.000 0.408 68 L C 0.163 177.055 176.870 0.036 0.000 1.184 68 L CA 0.087 54.950 54.840 0.038 0.000 0.947 68 L CB -2.107 39.968 42.059 0.027 0.000 2.066 68 L HN 0.232 nan 8.230 nan 0.000 0.851 69 L N 0.214 121.465 121.223 0.047 0.000 2.467 69 L HA 0.223 4.563 4.340 -0.001 0.000 0.270 69 L C 1.349 178.226 176.870 0.011 0.000 1.205 69 L CA 0.549 55.404 54.840 0.026 0.000 0.828 69 L CB 1.015 43.087 42.059 0.021 0.000 1.101 69 L HN 0.360 nan 8.230 nan 0.000 0.479 70 S N 1.109 116.807 115.700 -0.004 0.000 2.579 70 S HA 0.084 4.553 4.470 -0.001 0.000 0.275 70 S C 0.933 175.524 174.600 -0.015 0.000 1.345 70 S CA -0.574 57.621 58.200 -0.009 0.000 1.031 70 S CB 1.229 64.420 63.200 -0.015 0.000 0.892 70 S HN 0.626 nan 8.310 nan 0.000 0.529 71 R N 2.186 122.680 120.500 -0.011 0.000 2.091 71 R HA 0.031 4.371 4.340 -0.001 0.000 0.238 71 R C -1.098 175.187 176.300 -0.025 0.000 1.136 71 R CA 1.628 57.720 56.100 -0.013 0.000 0.959 71 R CB -1.971 28.325 30.300 -0.008 0.000 0.856 71 R HN 0.607 nan 8.270 nan 0.000 0.437 72 P HA -0.096 nan 4.420 nan 0.000 0.217 72 P C 1.142 178.410 177.300 -0.052 0.000 1.150 72 P CA 0.982 64.059 63.100 -0.038 0.000 0.832 72 P CB 0.042 31.719 31.700 -0.038 0.000 0.787 73 V N -0.658 119.221 119.914 -0.058 0.000 2.379 73 V HA -0.186 3.933 4.120 -0.001 0.000 0.245 73 V C 2.427 178.453 176.094 -0.114 0.000 1.044 73 V CA 1.436 63.685 62.300 -0.084 0.000 1.036 73 V CB -1.181 30.594 31.823 -0.080 0.000 0.664 73 V HN 0.051 nan 8.190 nan 0.000 0.453 74 L N -0.227 120.943 121.223 -0.088 0.000 2.012 74 L HA -0.228 4.111 4.340 -0.001 0.000 0.210 74 L C 2.592 179.416 176.870 -0.076 0.000 1.073 74 L CA 1.870 56.657 54.840 -0.089 0.000 0.748 74 L CB -0.631 41.416 42.059 -0.021 0.000 0.891 74 L HN 0.386 nan 8.230 nan 0.000 0.431 75 E N -0.214 119.955 120.200 -0.053 0.000 2.106 75 E HA -0.154 4.196 4.350 -0.001 0.000 0.192 75 E C 2.222 178.788 176.600 -0.058 0.000 0.984 75 E CA 0.956 57.330 56.400 -0.044 0.000 0.806 75 E CB -0.270 29.410 29.700 -0.033 0.000 0.750 75 E HN 0.569 nan 8.360 nan 0.000 0.458 76 G N 1.281 110.040 108.800 -0.068 0.000 2.402 76 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.216 76 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.216 76 G C 1.589 176.447 174.900 -0.070 0.000 1.162 76 G CA 0.362 45.421 45.100 -0.068 0.000 0.777 76 G HN 0.068 nan 8.290 nan 0.000 0.539 77 L N 0.767 121.930 121.223 -0.099 0.000 2.012 77 L HA -0.168 4.171 4.340 -0.001 0.000 0.210 77 L C 3.212 180.053 176.870 -0.047 0.000 1.073 77 L CA 2.053 56.848 54.840 -0.074 0.000 0.748 77 L CB -0.365 41.449 42.059 -0.409 0.000 0.891 77 L HN 0.337 nan 8.230 nan 0.000 0.431 78 R N 0.316 120.781 120.500 -0.059 0.000 2.075 78 R HA -0.072 4.267 4.340 -0.001 0.000 0.232 78 R C 2.244 178.495 176.300 -0.082 0.000 1.126 78 R CA 1.242 57.322 56.100 -0.032 0.000 0.963 78 R CB -0.940 29.358 30.300 -0.004 0.000 0.858 78 R HN 0.216 nan 8.270 nan 0.000 0.435 79 A N 1.463 124.230 122.820 -0.087 0.000 1.972 79 A HA 0.049 4.368 4.320 -0.001 0.000 0.219 79 A C 2.355 179.842 177.584 -0.162 0.000 1.169 79 A CA 1.443 53.420 52.037 -0.101 0.000 0.635 79 A CB -0.646 18.307 19.000 -0.078 0.000 0.810 79 A HN 0.531 nan 8.150 nan 0.000 0.446 80 A N -1.902 120.781 122.820 -0.227 0.000 2.238 80 A HA 0.419 4.738 4.320 -0.001 0.000 0.208 80 A C 1.688 178.826 177.584 -0.743 0.000 1.177 80 A CA 1.151 52.946 52.037 -0.404 0.000 0.804 80 A CB -0.875 17.925 19.000 -0.334 0.000 0.823 80 A HN 1.870 nan 8.150 nan 0.000 0.482 81 G N -1.860 106.631 108.800 -0.515 0.000 2.141 81 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.231 81 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.231 81 G C -0.224 174.451 174.900 -0.375 0.000 0.984 81 G CA 0.041 44.880 45.100 -0.434 0.000 0.660 81 G HN 0.368 nan 8.290 nan 0.000 0.525 82 F N 1.082 121.043 119.950 0.018 0.000 2.303 82 F HA 0.625 5.152 4.527 -0.001 0.000 0.368 82 F C 1.162 177.083 175.800 0.202 0.000 1.105 82 F CA -1.239 56.820 58.000 0.098 0.000 1.153 82 F CB 1.453 40.481 39.000 0.046 0.000 1.362 82 F HN 0.118 nan 8.300 nan 0.000 0.511 83 E N 1.744 122.143 120.200 0.331 0.000 2.086 83 E HA 0.081 4.430 4.350 -0.001 0.000 0.190 83 E C 0.387 177.164 176.600 0.295 0.000 0.975 83 E CA 1.129 57.678 56.400 0.249 0.000 0.813 83 E CB 0.460 30.235 29.700 0.125 0.000 0.768 83 E HN 0.221 nan 8.360 nan 0.000 0.457 84 R N 0.381 120.995 120.500 0.191 0.000 2.744 84 R HA 0.400 4.740 4.340 -0.001 0.000 0.279 84 R C -2.549 173.508 176.300 -0.406 0.000 0.977 84 R CA -2.497 53.521 56.100 -0.137 0.000 0.906 84 R CB 0.932 31.174 30.300 -0.096 0.000 1.197 84 R HN 0.042 nan 8.270 nan 0.000 0.463 85 P HA 0.028 nan 4.420 nan 0.000 0.271 85 P C 0.027 177.153 177.300 -0.289 0.000 1.216 85 P CA -0.153 62.477 63.100 -0.784 0.000 0.776 85 P CB 0.650 31.824 31.700 -0.877 0.000 0.881 86 S N 3.048 118.660 115.700 -0.147 0.000 2.600 86 S HA 0.194 4.663 4.470 -0.001 0.000 0.265 86 S C -1.594 172.954 174.600 -0.088 0.000 1.325 86 S CA -0.833 57.314 58.200 -0.088 0.000 1.002 86 S CB -0.302 62.866 63.200 -0.054 0.000 0.921 86 S HN 0.234 nan 8.310 nan 0.000 0.554 87 P HA -0.107 nan 4.420 nan 0.000 0.216 87 P C 1.630 178.904 177.300 -0.043 0.000 1.153 87 P CA 0.675 63.744 63.100 -0.052 0.000 0.858 87 P CB -0.093 31.586 31.700 -0.036 0.000 0.789 88 V N -0.731 119.161 119.914 -0.036 0.000 2.515 88 V HA -0.260 3.859 4.120 -0.001 0.000 0.250 88 V C 2.213 178.292 176.094 -0.025 0.000 1.058 88 V CA 1.897 64.182 62.300 -0.025 0.000 1.064 88 V CB -0.893 30.919 31.823 -0.018 0.000 0.675 88 V HN 0.118 nan 8.190 nan 0.000 0.461 89 Q N -0.590 119.188 119.800 -0.036 0.000 2.079 89 Q HA -0.126 4.213 4.340 -0.001 0.000 0.200 89 Q C 2.228 178.212 176.000 -0.026 0.000 0.974 89 Q CA 1.759 57.552 55.803 -0.017 0.000 0.840 89 Q CB -0.212 28.525 28.738 -0.001 0.000 0.898 89 Q HN 0.557 nan 8.270 nan 0.000 0.430 90 L N 0.667 121.849 121.223 -0.069 0.000 2.043 90 L HA -0.266 4.073 4.340 -0.001 0.000 0.212 90 L C 2.259 179.110 176.870 -0.030 0.000 1.075 90 L CA 1.491 56.291 54.840 -0.066 0.000 0.752 90 L CB -0.343 41.667 42.059 -0.081 0.000 0.891 90 L HN 0.171 nan 8.230 nan 0.000 0.432 91 K N -0.448 119.938 120.400 -0.023 0.000 2.044 91 K HA -0.031 4.288 4.320 -0.001 0.000 0.204 91 K C 2.183 178.782 176.600 -0.002 0.000 1.049 91 K CA 1.237 57.517 56.287 -0.011 0.000 0.945 91 K CB -0.175 32.320 32.500 -0.009 0.000 0.724 91 K HN 0.253 nan 8.250 nan 0.000 0.440 92 A N 1.094 123.915 122.820 0.001 0.000 1.975 92 A HA 0.016 4.335 4.320 -0.001 0.000 0.215 92 A C 2.055 179.650 177.584 0.018 0.000 1.170 92 A CA 0.663 52.705 52.037 0.008 0.000 0.656 92 A CB -0.376 18.631 19.000 0.011 0.000 0.821 92 A HN 0.113 nan 8.150 nan 0.000 0.449 93 I N 0.201 120.788 120.570 0.027 0.000 2.179 93 I HA -0.159 4.010 4.170 -0.001 0.000 0.242 93 I C -0.628 175.509 176.117 0.033 0.000 1.088 93 I CA 1.374 62.699 61.300 0.042 0.000 1.357 93 I CB -0.966 37.079 38.000 0.075 0.000 1.051 93 I HN 0.203 nan 8.210 nan 0.000 0.409 94 P HA -0.136 nan 4.420 nan 0.000 0.217 94 P C 1.887 179.196 177.300 0.016 0.000 1.150 94 P CA 1.391 64.504 63.100 0.021 0.000 0.832 94 P CB 0.006 31.715 31.700 0.015 0.000 0.787 95 L N -1.290 119.941 121.223 0.012 0.000 2.093 95 L HA -0.066 4.273 4.340 -0.001 0.000 0.208 95 L C 2.642 179.517 176.870 0.009 0.000 1.085 95 L CA 1.729 56.573 54.840 0.007 0.000 0.755 95 L CB -1.596 40.464 42.059 0.001 0.000 0.904 95 L HN 0.074 nan 8.230 nan 0.000 0.435 96 G N -0.035 108.774 108.800 0.015 0.000 2.421 96 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.216 96 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.216 96 G C 1.729 176.642 174.900 0.022 0.000 1.171 96 G CA 0.348 45.461 45.100 0.021 0.000 0.775 96 G HN 0.274 nan 8.290 nan 0.000 0.543 97 R N -0.602 119.911 120.500 0.022 0.000 2.152 97 R HA -0.042 4.297 4.340 -0.001 0.000 0.232 97 R C 2.456 178.766 176.300 0.017 0.000 1.117 97 R CA 1.004 57.116 56.100 0.020 0.000 0.981 97 R CB -0.597 29.716 30.300 0.022 0.000 0.870 97 R HN 0.360 nan 8.270 nan 0.000 0.451 98 C N -0.454 118.855 119.300 0.015 0.000 2.437 98 C HA 0.057 4.516 4.460 -0.001 0.000 0.283 98 C C 1.754 176.752 174.990 0.013 0.000 1.424 98 C CA 0.956 59.982 59.018 0.013 0.000 1.782 98 C CB -0.906 26.840 27.740 0.011 0.000 1.833 98 C HN 0.842 nan 8.230 nan 0.000 0.532 99 G N -0.257 108.551 108.800 0.014 0.000 2.157 99 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.239 99 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.239 99 G C 0.026 174.935 174.900 0.015 0.000 0.982 99 G CA -0.133 44.977 45.100 0.016 0.000 0.650 99 G HN 0.497 nan 8.290 nan 0.000 0.527 100 L N 1.173 122.401 121.223 0.008 0.000 2.417 100 L HA 0.355 4.694 4.340 -0.001 0.000 0.268 100 L C 0.170 177.035 176.870 -0.008 0.000 1.158 100 L CA -0.808 54.032 54.840 -0.000 0.000 0.819 100 L CB 0.384 42.438 42.059 -0.008 0.000 1.112 100 L HN 0.003 nan 8.230 nan 0.000 0.458 101 D N 3.406 123.799 120.400 -0.013 0.000 2.417 101 D HA 0.317 4.956 4.640 -0.001 0.000 0.250 101 D C -0.314 175.931 176.300 -0.090 0.000 1.166 101 D CA 0.401 54.383 54.000 -0.031 0.000 0.881 101 D CB 0.764 41.553 40.800 -0.018 0.000 1.164 101 D HN 0.211 nan 8.370 nan 0.000 0.467 102 L N 2.716 123.878 121.223 -0.103 0.000 2.365 102 L HA 0.521 4.860 4.340 -0.001 0.000 0.273 102 L C -0.003 176.744 176.870 -0.206 0.000 1.000 102 L CA -0.875 53.874 54.840 -0.152 0.000 0.819 102 L CB 1.758 43.768 42.059 -0.082 0.000 1.284 102 L HN 0.143 nan 8.230 nan 0.000 0.418 103 I N 3.398 123.761 120.570 -0.345 0.000 2.354 103 I HA 0.298 4.467 4.170 -0.001 0.000 0.286 103 I C -0.576 175.425 176.117 -0.194 0.000 1.007 103 I CA -0.647 60.459 61.300 -0.323 0.000 1.167 103 I CB 1.907 39.556 38.000 -0.585 0.000 1.320 103 I HN 0.210 nan 8.210 nan 0.000 0.458 104 V N 6.431 126.295 119.914 -0.084 0.000 2.328 104 V HA 0.287 4.406 4.120 -0.001 0.000 0.278 104 V C 0.018 176.110 176.094 -0.003 0.000 1.021 104 V CA -0.508 61.777 62.300 -0.026 0.000 0.838 104 V CB 1.261 33.090 31.823 0.009 0.000 0.999 104 V HN 0.651 nan 8.190 nan 0.000 0.447 105 Q N 4.153 123.951 119.800 -0.004 0.000 2.357 105 Q HA 0.765 5.104 4.340 -0.001 0.000 0.266 105 Q C -0.914 175.098 176.000 0.020 0.000 1.021 105 Q CA -0.283 55.528 55.803 0.014 0.000 0.784 105 Q CB 1.827 30.561 28.738 -0.007 0.000 1.243 105 Q HN 0.890 nan 8.270 nan 0.000 0.465 106 A N 3.801 126.638 122.820 0.029 0.000 2.605 106 A HA 0.488 4.807 4.320 -0.001 0.000 0.294 106 A C -1.039 176.563 177.584 0.030 0.000 1.062 106 A CA -0.909 51.142 52.037 0.023 0.000 0.682 106 A CB 0.980 19.988 19.000 0.014 0.000 1.278 106 A HN 0.759 nan 8.150 nan 0.000 0.410 107 K N 0.722 121.136 120.400 0.025 0.000 2.286 107 K HA 0.394 4.713 4.320 -0.001 0.000 0.256 107 K C 0.444 177.061 176.600 0.028 0.000 0.999 107 K CA 0.406 56.710 56.287 0.028 0.000 0.908 107 K CB 0.189 32.702 32.500 0.023 0.000 0.981 107 K HN 1.040 nan 8.250 nan 0.000 0.500 108 S N -0.047 115.673 115.700 0.032 0.000 2.558 108 S HA 0.254 4.723 4.470 -0.001 0.000 0.291 108 S C 1.164 175.776 174.600 0.021 0.000 1.306 108 S CA -0.089 58.129 58.200 0.031 0.000 1.056 108 S CB 0.249 63.470 63.200 0.035 0.000 0.836 108 S HN 1.282 nan 8.310 nan 0.000 0.504 109 G N 1.790 110.599 108.800 0.015 0.000 2.176 109 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.253 109 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.253 109 G C 0.700 175.600 174.900 0.000 0.000 0.979 109 G CA 0.796 45.902 45.100 0.010 0.000 0.641 109 G HN 1.634 nan 8.290 nan 0.000 0.530 110 T N -2.162 112.389 114.554 -0.005 0.000 3.081 110 T HA 0.437 4.786 4.350 -0.001 0.000 0.255 110 T C 2.131 176.810 174.700 -0.034 0.000 1.113 110 T CA 1.558 63.650 62.100 -0.013 0.000 1.082 110 T CB 0.432 69.297 68.868 -0.006 0.000 0.939 110 T HN 2.175 nan 8.240 nan 0.000 0.506 111 G N 1.354 110.123 108.800 -0.052 0.000 2.145 111 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.145 111 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.145 111 G C 0.654 175.479 174.900 -0.125 0.000 1.017 111 G CA 0.108 45.146 45.100 -0.104 0.000 0.682 111 G HN 0.482 nan 8.290 nan 0.000 0.504 112 K N -0.207 120.145 120.400 -0.081 0.000 2.097 112 K HA -0.033 4.286 4.320 -0.001 0.000 0.205 112 K C 2.525 179.004 176.600 -0.203 0.000 1.050 112 K CA 1.725 57.980 56.287 -0.053 0.000 0.938 112 K CB -0.214 32.311 32.500 0.041 0.000 0.718 112 K HN 0.331 nan 8.250 nan 0.000 0.442 113 T N 0.992 115.356 114.554 -0.316 0.000 2.746 113 T HA -0.203 4.146 4.350 -0.001 0.000 0.267 113 T C 2.107 176.290 174.700 -0.861 0.000 1.039 113 T CA 1.329 62.963 62.100 -0.777 0.000 1.142 113 T CB -0.552 68.090 68.868 -0.377 0.000 0.866 113 T HN 0.412 nan 8.240 nan 0.000 0.444 114 C N 0.997 120.000 119.300 -0.496 0.000 2.413 114 C HA -0.001 4.458 4.460 -0.001 0.000 0.276 114 C C 2.743 177.521 174.990 -0.354 0.000 1.248 114 C CA 0.618 59.362 59.018 -0.457 0.000 1.742 114 C CB -1.312 26.101 27.740 -0.545 0.000 2.017 114 C HN 0.368 nan 8.230 nan 0.000 0.481 115 V N 1.504 121.260 119.914 -0.264 0.000 2.453 115 V HA -0.041 4.078 4.120 -0.001 0.000 0.247 115 V C 2.140 178.210 176.094 -0.041 0.000 1.048 115 V CA 2.406 64.638 62.300 -0.114 0.000 1.049 115 V CB -0.738 31.060 31.823 -0.042 0.000 0.672 115 V HN 0.735 nan 8.190 nan 0.000 0.457 116 F N 0.077 120.004 119.950 -0.037 0.000 2.259 116 F HA 0.040 4.566 4.527 -0.002 0.000 0.298 116 F C 2.290 178.075 175.800 -0.026 0.000 1.088 116 F CA 1.400 59.383 58.000 -0.027 0.000 1.358 116 F CB -1.447 37.538 39.000 -0.024 0.000 1.040 116 F HN 0.043 nan 8.300 nan 0.000 0.505 117 S N 0.391 116.001 115.700 -0.150 0.000 2.383 117 S HA -0.147 4.322 4.470 -0.001 0.000 0.227 117 S C 1.949 176.530 174.600 -0.032 0.000 1.026 117 S CA 1.723 59.893 58.200 -0.050 0.000 0.981 117 S CB -0.727 62.349 63.200 -0.207 0.000 0.818 117 S HN 0.550 nan 8.310 nan 0.000 0.472 118 T N 2.552 117.058 114.554 -0.081 0.000 2.770 118 T HA 0.095 4.444 4.350 -0.001 0.000 0.263 118 T C 1.766 176.458 174.700 -0.015 0.000 1.039 118 T CA 0.908 62.966 62.100 -0.070 0.000 1.142 118 T CB -0.361 68.445 68.868 -0.103 0.000 0.868 118 T HN 0.287 nan 8.240 nan 0.000 0.435 119 I N 1.502 122.086 120.570 0.022 0.000 2.163 119 I HA -0.217 3.952 4.170 -0.001 0.000 0.243 119 I C 2.924 179.069 176.117 0.046 0.000 1.085 119 I CA 1.193 62.518 61.300 0.042 0.000 1.347 119 I CB -0.527 37.513 38.000 0.065 0.000 1.044 119 I HN 0.193 nan 8.210 nan 0.000 0.408 120 A N 1.030 123.895 122.820 0.074 0.000 1.865 120 A HA -0.202 4.117 4.320 -0.001 0.000 0.217 120 A C 2.308 179.911 177.584 0.031 0.000 1.191 120 A CA 1.646 53.726 52.037 0.072 0.000 0.623 120 A CB -1.033 18.039 19.000 0.120 0.000 0.826 120 A HN 0.383 nan 8.150 nan 0.000 0.444 121 L N -0.854 120.375 121.223 0.009 0.000 2.083 121 L HA -0.215 4.124 4.340 -0.001 0.000 0.209 121 L C 2.350 179.202 176.870 -0.031 0.000 1.083 121 L CA 1.820 56.645 54.840 -0.025 0.000 0.752 121 L CB -0.542 41.491 42.059 -0.044 0.000 0.899 121 L HN 0.456 nan 8.230 nan 0.000 0.433 122 D N -0.680 119.708 120.400 -0.020 0.000 2.219 122 D HA -0.160 4.479 4.640 -0.001 0.000 0.205 122 D C 2.220 178.515 176.300 -0.008 0.000 0.970 122 D CA 1.152 55.142 54.000 -0.017 0.000 0.851 122 D CB 0.186 40.981 40.800 -0.009 0.000 0.943 122 D HN 0.280 nan 8.370 nan 0.000 0.488 123 S N -0.768 114.933 115.700 0.002 0.000 2.496 123 S HA -0.004 4.465 4.470 -0.001 0.000 0.224 123 S C 0.764 175.366 174.600 0.003 0.000 0.996 123 S CA -0.459 57.746 58.200 0.009 0.000 0.927 123 S CB -0.199 63.014 63.200 0.022 0.000 0.774 123 S HN 0.171 nan 8.310 nan 0.000 0.524 124 L N 2.860 124.075 121.223 -0.014 0.000 2.456 124 L HA 0.325 4.664 4.340 -0.001 0.000 0.272 124 L C -0.473 176.378 176.870 -0.032 0.000 1.189 124 L CA 0.058 54.880 54.840 -0.030 0.000 0.846 124 L CB 1.090 43.093 42.059 -0.094 0.000 1.111 124 L HN 0.117 nan 8.230 nan 0.000 0.475 125 V N 7.111 127.023 119.914 -0.004 0.000 2.284 125 V HA 0.058 4.177 4.120 -0.001 0.000 0.260 125 V C 1.025 177.125 176.094 0.010 0.000 1.084 125 V CA -0.379 61.926 62.300 0.008 0.000 0.894 125 V CB 0.621 32.463 31.823 0.032 0.000 1.119 125 V HN 0.801 nan 8.190 nan 0.000 0.484 126 L N 4.664 125.857 121.223 -0.050 0.000 2.083 126 L HA -0.111 4.228 4.340 -0.001 0.000 0.209 126 L C 2.543 179.478 176.870 0.108 0.000 1.083 126 L CA 1.920 56.697 54.840 -0.105 0.000 0.752 126 L CB -0.361 41.628 42.059 -0.117 0.000 0.899 126 L HN 0.788 nan 8.230 nan 0.000 0.433 127 E N -1.066 119.181 120.200 0.078 0.000 2.418 127 E HA -0.131 4.218 4.350 -0.001 0.000 0.197 127 E C -0.245 176.417 176.600 0.104 0.000 1.026 127 E CA 0.255 56.708 56.400 0.089 0.000 0.862 127 E CB -0.719 29.010 29.700 0.048 0.000 0.799 127 E HN 0.464 nan 8.360 nan 0.000 0.518 128 N N 1.637 120.415 118.700 0.129 0.000 2.527 128 N HA 0.145 4.884 4.740 -0.001 0.000 0.236 128 N C -0.954 174.633 175.510 0.128 0.000 0.999 128 N CA -0.457 52.655 53.050 0.103 0.000 0.935 128 N CB 1.151 39.687 38.487 0.081 0.000 1.132 128 N HN 0.050 nan 8.380 nan 0.000 0.511 129 L N 2.298 123.537 121.223 0.027 0.000 2.391 129 L HA 0.313 4.652 4.340 -0.001 0.000 0.249 129 L C -0.542 176.260 176.870 -0.113 0.000 1.308 129 L CA 0.207 54.958 54.840 -0.148 0.000 1.209 129 L CB -1.132 40.846 42.059 -0.134 0.000 1.401 129 L HN 0.273 nan 8.230 nan 0.000 0.416 130 S N 0.205 115.871 115.700 -0.057 0.000 2.564 130 S HA 0.467 4.936 4.470 -0.001 0.000 0.274 130 S C -0.280 174.336 174.600 0.026 0.000 1.124 130 S CA -0.682 57.510 58.200 -0.014 0.000 0.869 130 S CB 1.826 65.032 63.200 0.011 0.000 1.105 130 S HN 0.337 nan 8.310 nan 0.000 0.472 131 T N 3.014 117.582 114.554 0.022 0.000 2.775 131 T HA 0.140 4.489 4.350 -0.001 0.000 0.287 131 T C 0.927 175.659 174.700 0.053 0.000 0.909 131 T CA 0.110 62.242 62.100 0.054 0.000 1.081 131 T CB 0.197 69.082 68.868 0.029 0.000 0.891 131 T HN 0.530 nan 8.240 nan 0.000 0.544 132 Q N 2.205 122.059 119.800 0.089 0.000 2.396 132 Q HA 0.301 4.640 4.340 -0.001 0.000 0.209 132 Q C 0.234 176.274 176.000 0.066 0.000 0.906 132 Q CA 0.606 56.451 55.803 0.070 0.000 0.927 132 Q CB 0.537 29.327 28.738 0.086 0.000 1.069 132 Q HN 0.645 nan 8.270 nan 0.000 0.523 133 I N 0.910 121.533 120.570 0.089 0.000 2.569 133 I HA 0.316 4.485 4.170 -0.001 0.000 0.290 133 I C -1.508 174.679 176.117 0.116 0.000 1.088 133 I CA -1.146 60.214 61.300 0.099 0.000 1.047 133 I CB 2.229 40.291 38.000 0.104 0.000 1.237 133 I HN -0.088 nan 8.210 nan 0.000 0.421 134 L N 7.872 129.177 121.223 0.137 0.000 2.356 134 L HA 0.673 5.012 4.340 -0.001 0.000 0.277 134 L C -1.230 175.761 176.870 0.202 0.000 0.996 134 L CA -0.161 54.781 54.840 0.170 0.000 0.822 134 L CB 1.454 43.596 42.059 0.139 0.000 1.256 134 L HN 0.415 nan 8.230 nan 0.000 0.413 135 I N 6.095 126.744 120.570 0.132 0.000 2.436 135 I HA 0.406 4.576 4.170 -0.001 0.000 0.289 135 I C -0.842 175.289 176.117 0.025 0.000 1.010 135 I CA -0.633 60.676 61.300 0.014 0.000 1.098 135 I CB 1.774 39.775 38.000 0.000 0.000 1.266 135 I HN 0.442 nan 8.210 nan 0.000 0.434 136 L N 5.473 126.659 121.223 -0.061 0.000 2.325 136 L HA 0.860 5.199 4.340 -0.001 0.000 0.278 136 L C 0.020 176.847 176.870 -0.071 0.000 1.023 136 L CA -0.556 54.254 54.840 -0.050 0.000 0.811 136 L CB 1.837 43.860 42.059 -0.060 0.000 1.249 136 L HN 0.698 nan 8.230 nan 0.000 0.431 137 A N 3.482 126.276 122.820 -0.042 0.000 2.435 137 A HA 0.756 5.075 4.320 -0.001 0.000 0.304 137 A C -2.269 175.309 177.584 -0.010 0.000 1.064 137 A CA -1.258 50.780 52.037 0.001 0.000 0.727 137 A CB 1.668 20.695 19.000 0.044 0.000 1.284 137 A HN 0.536 nan 8.150 nan 0.000 0.415 138 P HA 0.041 nan 4.420 nan 0.000 0.231 138 P C 0.494 177.910 177.300 0.192 0.000 1.168 138 P CA 1.247 64.456 63.100 0.182 0.000 0.779 138 P CB 0.155 31.983 31.700 0.213 0.000 0.844 139 T N -4.356 110.265 114.554 0.112 0.000 2.896 139 T HA 0.441 4.790 4.350 -0.001 0.000 0.297 139 T C 1.051 175.789 174.700 0.064 0.000 1.108 139 T CA -0.900 61.260 62.100 0.101 0.000 1.004 139 T CB 2.114 71.037 68.868 0.092 0.000 1.159 139 T HN -0.209 nan 8.240 nan 0.000 0.499 140 R N 0.528 121.062 120.500 0.056 0.000 2.091 140 R HA -0.084 4.255 4.340 -0.001 0.000 0.238 140 R C 2.280 178.601 176.300 0.036 0.000 1.136 140 R CA 1.848 57.970 56.100 0.037 0.000 0.959 140 R CB -0.320 29.999 30.300 0.031 0.000 0.856 140 R HN 0.867 nan 8.270 nan 0.000 0.437 141 E N 1.067 121.293 120.200 0.043 0.000 2.072 141 E HA -0.162 4.187 4.350 -0.001 0.000 0.191 141 E C 1.894 178.527 176.600 0.054 0.000 0.985 141 E CA 1.020 57.446 56.400 0.043 0.000 0.801 141 E CB 0.030 29.756 29.700 0.043 0.000 0.750 141 E HN 0.317 nan 8.360 nan 0.000 0.452 142 I N 0.855 121.464 120.570 0.065 0.000 2.315 142 I HA -0.211 3.958 4.170 -0.001 0.000 0.248 142 I C 2.557 178.729 176.117 0.091 0.000 1.117 142 I CA 0.789 62.138 61.300 0.081 0.000 1.404 142 I CB -0.313 37.741 38.000 0.091 0.000 1.071 142 I HN 0.170 nan 8.210 nan 0.000 0.419 143 A N 0.619 123.484 122.820 0.074 0.000 1.917 143 A HA -0.183 4.136 4.320 -0.001 0.000 0.219 143 A C 2.427 180.062 177.584 0.085 0.000 1.182 143 A CA 2.049 54.132 52.037 0.077 0.000 0.633 143 A CB -0.999 18.029 19.000 0.047 0.000 0.819 143 A HN 0.254 nan 8.150 nan 0.000 0.448 144 V N -0.270 119.679 119.914 0.057 0.000 2.427 144 V HA -0.292 3.827 4.120 -0.001 0.000 0.248 144 V C 2.595 178.755 176.094 0.111 0.000 1.051 144 V CA 2.113 64.450 62.300 0.062 0.000 1.048 144 V CB -0.925 30.909 31.823 0.018 0.000 0.666 144 V HN 0.638 nan 8.190 nan 0.000 0.456 145 Q N -0.311 119.543 119.800 0.090 0.000 2.096 145 Q HA -0.204 4.136 4.340 -0.001 0.000 0.204 145 Q C 2.261 178.317 176.000 0.093 0.000 0.982 145 Q CA 1.991 57.844 55.803 0.084 0.000 0.850 145 Q CB -0.301 28.479 28.738 0.071 0.000 0.901 145 Q HN 0.584 nan 8.270 nan 0.000 0.422 146 I N 0.094 120.739 120.570 0.126 0.000 2.163 146 I HA -0.332 3.837 4.170 -0.001 0.000 0.243 146 I C 2.632 178.825 176.117 0.127 0.000 1.085 146 I CA 1.328 62.716 61.300 0.148 0.000 1.347 146 I CB -0.576 37.572 38.000 0.247 0.000 1.044 146 I HN 0.385 nan 8.210 nan 0.000 0.408 147 H N 0.351 119.448 119.070 0.044 0.000 2.352 147 H HA -0.203 4.352 4.556 -0.002 0.000 0.299 147 H C 2.413 177.739 175.328 -0.003 0.000 1.097 147 H CA 2.039 58.092 56.048 0.008 0.000 1.311 147 H CB 0.121 29.871 29.762 -0.020 0.000 1.377 147 H HN 0.262 nan 8.280 nan 0.000 0.504 148 S N -0.465 115.267 115.700 0.054 0.000 2.368 148 S HA -0.100 4.369 4.470 -0.001 0.000 0.225 148 S C 2.387 176.958 174.600 -0.048 0.000 1.030 148 S CA 1.326 59.523 58.200 -0.006 0.000 0.999 148 S CB -0.458 62.774 63.200 0.053 0.000 0.844 148 S HN 0.277 nan 8.310 nan 0.000 0.459 149 V N 1.977 121.881 119.914 -0.016 0.000 2.307 149 V HA -0.126 3.994 4.120 -0.001 0.000 0.245 149 V C 2.281 178.351 176.094 -0.039 0.000 1.045 149 V CA 1.890 64.186 62.300 -0.006 0.000 1.024 149 V CB -0.617 31.183 31.823 -0.038 0.000 0.651 149 V HN 0.504 nan 8.190 nan 0.000 0.449 150 I N -0.028 120.499 120.570 -0.072 0.000 2.226 150 I HA -0.252 3.917 4.170 -0.001 0.000 0.245 150 I C 2.567 178.606 176.117 -0.129 0.000 1.100 150 I CA 1.861 63.112 61.300 -0.083 0.000 1.374 150 I CB -0.679 37.289 38.000 -0.054 0.000 1.057 150 I HN 0.325 nan 8.210 nan 0.000 0.413 151 T N 0.796 115.216 114.554 -0.223 0.000 2.684 151 T HA -0.208 4.142 4.350 -0.001 0.000 0.267 151 T C 2.037 176.663 174.700 -0.124 0.000 1.036 151 T CA 1.652 63.615 62.100 -0.229 0.000 1.148 151 T CB -0.328 68.343 68.868 -0.329 0.000 0.863 151 T HN 0.500 nan 8.240 nan 0.000 0.436 152 A N 1.034 123.800 122.820 -0.090 0.000 1.855 152 A HA 0.020 4.339 4.320 -0.001 0.000 0.215 152 A C 2.276 179.834 177.584 -0.045 0.000 1.191 152 A CA 1.229 53.230 52.037 -0.060 0.000 0.613 152 A CB -0.724 18.253 19.000 -0.039 0.000 0.829 152 A HN 0.536 nan 8.150 nan 0.000 0.442 153 I N -0.321 120.242 120.570 -0.012 0.000 2.546 153 I HA -0.114 4.055 4.170 -0.001 0.000 0.255 153 I C 2.212 178.299 176.117 -0.049 0.000 1.163 153 I CA 0.950 62.245 61.300 -0.008 0.000 1.457 153 I CB -0.296 37.708 38.000 0.007 0.000 1.092 153 I HN 0.396 nan 8.210 nan 0.000 0.434 154 G N 0.372 109.135 108.800 -0.061 0.000 3.181 154 G HA2 -0.020 3.939 3.960 -0.001 0.000 0.219 154 G HA3 -0.020 3.939 3.960 -0.001 0.000 0.219 154 G C 1.336 176.198 174.900 -0.063 0.000 1.182 154 G CA -0.199 44.860 45.100 -0.068 0.000 0.791 154 G HN 0.211 nan 8.290 nan 0.000 0.537 155 I N 0.042 120.576 120.570 -0.060 0.000 2.567 155 I HA -0.022 4.147 4.170 -0.001 0.000 0.257 155 I C 1.720 177.812 176.117 -0.043 0.000 1.184 155 I CA 1.033 62.302 61.300 -0.052 0.000 1.451 155 I CB 0.313 38.280 38.000 -0.055 0.000 1.089 155 I HN -0.093 nan 8.210 nan 0.000 0.441 156 K N -0.139 120.235 120.400 -0.044 0.000 2.404 156 K HA 0.230 4.549 4.320 -0.001 0.000 0.194 156 K C 0.168 176.747 176.600 -0.035 0.000 1.023 156 K CA 0.260 56.525 56.287 -0.037 0.000 1.094 156 K CB -0.150 32.327 32.500 -0.038 0.000 0.841 156 K HN 0.324 nan 8.250 nan 0.000 0.523 157 M N 3.330 122.905 119.600 -0.042 0.000 2.206 157 M HA 0.058 4.537 4.480 -0.001 0.000 0.353 157 M C 0.160 176.444 176.300 -0.028 0.000 1.242 157 M CA -0.413 54.859 55.300 -0.045 0.000 1.179 157 M CB 0.815 33.372 32.600 -0.072 0.000 1.374 157 M HN -0.028 nan 8.290 nan 0.000 0.427 158 E N 2.402 122.594 120.200 -0.013 0.000 2.417 158 E HA 0.082 4.431 4.350 -0.001 0.000 0.261 158 E C 0.820 177.439 176.600 0.030 0.000 1.000 158 E CA 0.804 57.208 56.400 0.007 0.000 0.919 158 E CB 0.448 30.153 29.700 0.008 0.000 0.955 158 E HN 0.926 nan 8.360 nan 0.000 0.455 159 G N 2.578 111.410 108.800 0.053 0.000 2.159 159 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.256 159 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.256 159 G C 0.092 175.103 174.900 0.185 0.000 0.977 159 G CA 0.142 45.306 45.100 0.106 0.000 0.652 159 G HN 0.626 nan 8.290 nan 0.000 0.531 160 L N 1.250 122.533 121.223 0.101 0.000 2.540 160 L HA 0.478 4.817 4.340 -0.001 0.000 0.276 160 L C -0.055 176.943 176.870 0.212 0.000 1.212 160 L CA 0.238 55.144 54.840 0.110 0.000 0.893 160 L CB 0.454 42.499 42.059 -0.023 0.000 1.138 160 L HN 0.186 nan 8.230 nan 0.000 0.491 161 E N 5.418 125.879 120.200 0.436 0.000 2.207 161 E HA 0.239 4.588 4.350 -0.001 0.000 0.250 161 E C -1.317 175.381 176.600 0.163 0.000 0.890 161 E CA -0.242 56.320 56.400 0.268 0.000 0.749 161 E CB 1.402 31.272 29.700 0.282 0.000 1.193 161 E HN 0.688 nan 8.360 nan 0.000 0.423 162 C N 5.417 124.624 119.300 -0.155 0.000 2.369 162 C HA 0.584 5.044 4.460 -0.001 0.000 0.322 162 C C -0.796 173.955 174.990 -0.399 0.000 1.258 162 C CA -0.305 58.655 59.018 -0.098 0.000 1.487 162 C CB 0.116 27.825 27.740 -0.053 0.000 2.165 162 C HN 0.703 nan 8.230 nan 0.000 0.483 163 H N 3.250 122.434 119.070 0.190 0.000 2.895 163 H HA 0.524 5.079 4.556 -0.002 0.000 0.373 163 H C -1.030 174.091 175.328 -0.345 0.000 1.174 163 H CA -0.376 55.603 56.048 -0.114 0.000 1.144 163 H CB 2.126 31.770 29.762 -0.196 0.000 1.793 163 H HN 0.476 nan 8.280 nan 0.000 0.551 164 V N 3.081 122.688 119.914 -0.511 0.000 2.398 164 V HA 0.246 4.365 4.120 -0.001 0.000 0.286 164 V C -0.706 174.966 176.094 -0.703 0.000 1.026 164 V CA -0.466 61.573 62.300 -0.434 0.000 0.868 164 V CB 0.648 32.285 31.823 -0.310 0.000 0.982 164 V HN 0.457 nan 8.190 nan 0.000 0.443 165 F N 6.385 126.353 119.950 0.030 0.000 2.430 165 F HA 0.695 5.221 4.527 -0.002 0.000 0.362 165 F C 0.167 175.970 175.800 0.004 0.000 1.103 165 F CA -0.568 57.446 58.000 0.023 0.000 1.045 165 F CB 1.007 40.028 39.000 0.035 0.000 1.276 165 F HN 0.384 nan 8.300 nan 0.000 0.444 166 I N -1.062 119.563 120.570 0.091 0.000 3.174 166 I HA 0.945 5.114 4.170 -0.001 0.000 0.313 166 I C 0.335 176.483 176.117 0.052 0.000 1.155 166 I CA -1.499 59.833 61.300 0.054 0.000 0.977 166 I CB 1.647 39.656 38.000 0.015 0.000 1.248 166 I HN 0.478 nan 8.210 nan 0.000 0.453 167 G N 0.212 109.037 108.800 0.042 0.000 2.544 167 G HA2 0.430 4.389 3.960 -0.001 0.000 0.242 167 G HA3 0.430 4.389 3.960 -0.001 0.000 0.242 167 G C 0.818 175.735 174.900 0.029 0.000 1.247 167 G CA 0.233 45.356 45.100 0.038 0.000 0.840 167 G HN 1.775 nan 8.290 nan 0.000 0.578 168 G N -0.225 108.592 108.800 0.028 0.000 2.213 168 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.226 168 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.226 168 G C 0.519 175.430 174.900 0.018 0.000 0.992 168 G CA 0.536 45.648 45.100 0.020 0.000 0.632 168 G HN 1.060 nan 8.290 nan 0.000 0.511 169 T N 3.943 118.512 114.554 0.025 0.000 2.875 169 T HA 0.588 4.937 4.350 -0.001 0.000 0.284 169 T C -2.102 172.623 174.700 0.042 0.000 0.995 169 T CA -0.732 61.384 62.100 0.026 0.000 1.060 169 T CB 2.197 71.078 68.868 0.021 0.000 0.967 169 T HN 0.181 nan 8.240 nan 0.000 0.476 170 P HA 0.129 nan 4.420 nan 0.000 0.265 170 P C 0.815 178.159 177.300 0.073 0.000 1.193 170 P CA -0.105 63.022 63.100 0.045 0.000 0.765 170 P CB 0.665 32.384 31.700 0.030 0.000 0.823 171 L N 2.025 123.306 121.223 0.097 0.000 2.127 171 L HA -0.233 4.106 4.340 -0.001 0.000 0.211 171 L C 2.594 179.557 176.870 0.155 0.000 1.089 171 L CA 2.156 57.096 54.840 0.166 0.000 0.757 171 L CB -0.875 41.302 42.059 0.197 0.000 0.899 171 L HN 0.472 nan 8.230 nan 0.000 0.434 172 S N -0.927 114.820 115.700 0.079 0.000 2.399 172 S HA -0.235 4.235 4.470 -0.001 0.000 0.231 172 S C 1.847 176.419 174.600 -0.046 0.000 1.022 172 S CA 0.970 59.160 58.200 -0.017 0.000 0.983 172 S CB -0.288 62.906 63.200 -0.010 0.000 0.803 172 S HN 0.519 nan 8.310 nan 0.000 0.480 173 Q N 0.689 120.490 119.800 0.001 0.000 2.137 173 Q HA -0.057 4.282 4.340 -0.001 0.000 0.198 173 Q C 1.594 177.612 176.000 0.030 0.000 0.960 173 Q CA 1.250 57.051 55.803 -0.002 0.000 0.847 173 Q CB -0.224 28.516 28.738 0.004 0.000 0.915 173 Q HN 0.519 nan 8.270 nan 0.000 0.448 174 D N 1.037 121.500 120.400 0.105 0.000 2.123 174 D HA -0.173 4.466 4.640 -0.001 0.000 0.196 174 D C 1.647 178.011 176.300 0.107 0.000 0.992 174 D CA 1.136 55.282 54.000 0.243 0.000 0.833 174 D CB -0.102 40.888 40.800 0.315 0.000 0.954 174 D HN 0.125 nan 8.370 nan 0.000 0.455 175 K N 0.114 120.478 120.400 -0.061 0.000 2.044 175 K HA -0.156 4.163 4.320 -0.001 0.000 0.210 175 K C 1.906 178.390 176.600 -0.193 0.000 1.049 175 K CA 1.719 57.812 56.287 -0.323 0.000 0.927 175 K CB -0.114 31.889 32.500 -0.830 0.000 0.713 175 K HN 0.043 nan 8.250 nan 0.000 0.443 176 T N 0.741 115.212 114.554 -0.140 0.000 2.746 176 T HA -0.108 4.241 4.350 -0.001 0.000 0.267 176 T C 1.840 176.493 174.700 -0.079 0.000 1.039 176 T CA 1.468 63.506 62.100 -0.104 0.000 1.142 176 T CB -0.176 68.641 68.868 -0.085 0.000 0.866 176 T HN 0.340 nan 8.240 nan 0.000 0.444 177 R N 0.549 121.020 120.500 -0.049 0.000 2.120 177 R HA 0.097 4.436 4.340 -0.001 0.000 0.234 177 R C 2.262 178.552 176.300 -0.017 0.000 1.123 177 R CA 0.866 56.910 56.100 -0.093 0.000 0.975 177 R CB -0.471 29.778 30.300 -0.084 0.000 0.866 177 R HN 0.342 nan 8.270 nan 0.000 0.446 178 L N 0.799 122.048 121.223 0.044 0.000 2.465 178 L HA -0.104 4.235 4.340 -0.001 0.000 0.224 178 L C 1.728 178.581 176.870 -0.029 0.000 1.145 178 L CA 1.038 55.882 54.840 0.006 0.000 0.834 178 L CB -0.114 41.888 42.059 -0.095 0.000 0.944 178 L HN 0.104 nan 8.230 nan 0.000 0.451 179 K N 0.355 120.725 120.400 -0.051 0.000 2.365 179 K HA -0.028 4.291 4.320 -0.001 0.000 0.199 179 K C 0.144 176.712 176.600 -0.053 0.000 1.045 179 K CA 0.795 57.049 56.287 -0.055 0.000 0.962 179 K CB 0.130 32.592 32.500 -0.063 0.000 0.759 179 K HN 0.204 nan 8.250 nan 0.000 0.469 180 K N 0.627 120.997 120.400 -0.051 0.000 2.814 180 K HA 0.216 4.535 4.320 -0.001 0.000 0.205 180 K C -1.627 174.974 176.600 0.001 0.000 1.093 180 K CA -0.339 55.916 56.287 -0.054 0.000 1.035 180 K CB 1.418 33.896 32.500 -0.037 0.000 1.220 180 K HN -0.040 nan 8.250 nan 0.000 0.576 181 C N 1.513 120.806 119.300 -0.010 0.000 2.789 181 C HA 0.321 4.780 4.460 -0.001 0.000 0.367 181 C C 0.999 176.028 174.990 0.065 0.000 1.062 181 C CA -0.459 58.649 59.018 0.150 0.000 1.297 181 C CB -0.252 27.643 27.740 0.259 0.000 1.794 181 C HN 0.963 nan 8.230 nan 0.000 0.474 182 H N 3.041 122.203 119.070 0.152 0.000 2.372 182 H HA 0.296 4.851 4.556 -0.002 0.000 0.301 182 H C 0.265 175.657 175.328 0.107 0.000 1.065 182 H CA 1.355 57.464 56.048 0.101 0.000 1.364 182 H CB 0.283 30.089 29.762 0.074 0.000 1.406 182 H HN 0.556 nan 8.280 nan 0.000 0.521 183 I N 0.833 121.567 120.570 0.273 0.000 2.468 183 I HA 0.404 4.573 4.170 -0.001 0.000 0.285 183 I C -0.779 175.497 176.117 0.265 0.000 1.039 183 I CA -0.921 60.508 61.300 0.215 0.000 1.074 183 I CB 1.986 40.085 38.000 0.165 0.000 1.228 183 I HN 0.046 nan 8.210 nan 0.000 0.436 184 A N 6.767 129.747 122.820 0.267 0.000 2.274 184 A HA 0.783 5.102 4.320 -0.001 0.000 0.309 184 A C -0.508 177.262 177.584 0.311 0.000 1.226 184 A CA -0.423 51.847 52.037 0.387 0.000 0.853 184 A CB 0.874 20.014 19.000 0.233 0.000 1.146 184 A HN 0.460 nan 8.150 nan 0.000 0.518 185 V N 2.140 122.259 119.914 0.342 0.000 2.540 185 V HA 0.874 4.993 4.120 -0.001 0.000 0.302 185 V C 0.615 176.848 176.094 0.232 0.000 1.035 185 V CA 0.347 62.782 62.300 0.225 0.000 0.873 185 V CB 1.285 33.215 31.823 0.179 0.000 0.992 185 V HN 1.420 nan 8.190 nan 0.000 0.428 186 G N 2.376 111.273 108.800 0.162 0.000 2.488 186 G HA2 0.518 4.477 3.960 -0.001 0.000 0.301 186 G HA3 0.518 4.477 3.960 -0.001 0.000 0.301 186 G C -1.074 173.840 174.900 0.024 0.000 1.339 186 G CA -0.570 44.608 45.100 0.130 0.000 0.803 186 G HN 0.559 nan 8.290 nan 0.000 0.482 187 S N 0.877 116.564 115.700 -0.023 0.000 2.584 187 S HA 0.387 4.856 4.470 -0.001 0.000 0.273 187 S C -1.585 172.870 174.600 -0.242 0.000 1.311 187 S CA -0.796 57.299 58.200 -0.175 0.000 1.034 187 S CB 1.941 65.059 63.200 -0.135 0.000 0.939 187 S HN 0.355 nan 8.310 nan 0.000 0.513 188 P HA -0.051 nan 4.420 nan 0.000 0.216 188 P C 1.602 178.799 177.300 -0.172 0.000 1.150 188 P CA 0.940 63.846 63.100 -0.324 0.000 0.837 188 P CB -0.098 31.320 31.700 -0.469 0.000 0.786 189 G N -0.005 108.691 108.800 -0.174 0.000 2.421 189 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.216 189 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.216 189 G C 1.851 176.717 174.900 -0.057 0.000 1.171 189 G CA 0.722 45.800 45.100 -0.037 0.000 0.775 189 G HN 0.155 nan 8.290 nan 0.000 0.543 190 R N 0.502 120.979 120.500 -0.038 0.000 2.075 190 R HA 0.046 4.385 4.340 -0.001 0.000 0.232 190 R C 2.448 178.734 176.300 -0.024 0.000 1.126 190 R CA 0.889 56.984 56.100 -0.007 0.000 0.963 190 R CB -0.675 29.655 30.300 0.051 0.000 0.858 190 R HN 0.308 nan 8.270 nan 0.000 0.435 191 I N 1.258 121.815 120.570 -0.021 0.000 2.226 191 I HA -0.261 3.908 4.170 -0.001 0.000 0.245 191 I C 2.250 178.339 176.117 -0.047 0.000 1.100 191 I CA 1.571 62.853 61.300 -0.029 0.000 1.374 191 I CB -1.070 36.936 38.000 0.010 0.000 1.057 191 I HN 0.338 nan 8.210 nan 0.000 0.413 192 K N 0.968 121.328 120.400 -0.068 0.000 2.032 192 K HA -0.267 4.052 4.320 -0.001 0.000 0.209 192 K C 2.193 178.627 176.600 -0.276 0.000 1.048 192 K CA 1.799 57.981 56.287 -0.175 0.000 0.927 192 K CB -0.171 32.148 32.500 -0.302 0.000 0.712 192 K HN 0.293 nan 8.250 nan 0.000 0.441 193 Q N 0.528 120.199 119.800 -0.215 0.000 2.096 193 Q HA -0.162 4.177 4.340 -0.001 0.000 0.204 193 Q C 2.154 178.033 176.000 -0.202 0.000 0.982 193 Q CA 1.685 57.361 55.803 -0.212 0.000 0.850 193 Q CB -0.067 28.584 28.738 -0.144 0.000 0.901 193 Q HN 0.410 nan 8.270 nan 0.000 0.422 194 L N 0.052 121.188 121.223 -0.146 0.000 2.093 194 L HA -0.171 4.168 4.340 -0.001 0.000 0.208 194 L C 2.303 179.104 176.870 -0.114 0.000 1.085 194 L CA 0.787 55.544 54.840 -0.138 0.000 0.755 194 L CB -0.281 41.704 42.059 -0.122 0.000 0.904 194 L HN 0.309 nan 8.230 nan 0.000 0.435 195 I N -0.436 120.103 120.570 -0.051 0.000 2.252 195 I HA -0.236 3.933 4.170 -0.001 0.000 0.245 195 I C 2.392 178.557 176.117 0.080 0.000 1.102 195 I CA 1.184 62.514 61.300 0.050 0.000 1.385 195 I CB -0.259 37.856 38.000 0.192 0.000 1.064 195 I HN 0.256 nan 8.210 nan 0.000 0.414 196 E N 0.820 121.032 120.200 0.020 0.000 2.118 196 E HA -0.201 4.148 4.350 -0.001 0.000 0.195 196 E C 2.138 178.685 176.600 -0.089 0.000 0.992 196 E CA 1.133 57.538 56.400 0.008 0.000 0.804 196 E CB -0.092 29.495 29.700 -0.188 0.000 0.741 196 E HN 0.474 nan 8.360 nan 0.000 0.458 197 L N 0.402 121.479 121.223 -0.242 0.000 2.552 197 L HA -0.049 4.290 4.340 -0.001 0.000 0.227 197 L C 0.418 177.131 176.870 -0.262 0.000 1.146 197 L CA 0.184 54.772 54.840 -0.419 0.000 0.858 197 L CB 0.025 41.478 42.059 -1.009 0.000 0.969 197 L HN 0.120 nan 8.230 nan 0.000 0.451 198 D N -2.400 117.942 120.400 -0.096 0.000 2.945 198 D HA -0.262 4.377 4.640 -0.001 0.000 0.225 198 D C 0.840 177.239 176.300 0.164 0.000 1.158 198 D CA 0.634 54.650 54.000 0.027 0.000 0.805 198 D CB -0.817 40.006 40.800 0.039 0.000 1.098 198 D HN 0.252 nan 8.370 nan 0.000 0.426 199 Y N -0.593 119.676 120.300 -0.052 0.000 2.286 199 Y HA 0.215 4.764 4.550 -0.001 0.000 0.293 199 Y C 1.466 177.299 175.900 -0.111 0.000 1.124 199 Y CA 0.377 58.432 58.100 -0.074 0.000 1.178 199 Y CB -0.157 38.255 38.460 -0.080 0.000 1.010 199 Y HN 0.251 nan 8.280 nan 0.000 0.536 200 L N 2.132 123.372 121.223 0.029 0.000 2.283 200 L HA 0.303 4.642 4.340 -0.001 0.000 0.281 200 L C -0.275 176.577 176.870 -0.031 0.000 1.033 200 L CA -0.474 54.329 54.840 -0.061 0.000 0.848 200 L CB 0.060 42.033 42.059 -0.144 0.000 1.226 200 L HN 0.014 nan 8.230 nan 0.000 0.429 201 N N 6.794 125.480 118.700 -0.023 0.000 2.430 201 N HA 0.269 5.008 4.740 -0.001 0.000 0.265 201 N C -1.960 173.520 175.510 -0.050 0.000 1.100 201 N CA -1.164 51.870 53.050 -0.027 0.000 0.961 201 N CB 1.687 40.164 38.487 -0.018 0.000 1.075 201 N HN 0.474 nan 8.380 nan 0.000 0.478 202 P HA 0.111 nan 4.420 nan 0.000 0.249 202 P C 1.080 178.322 177.300 -0.097 0.000 1.229 202 P CA 0.131 63.171 63.100 -0.100 0.000 0.788 202 P CB 0.016 31.630 31.700 -0.143 0.000 1.072 203 G N 0.510 109.265 108.800 -0.074 0.000 2.470 203 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.220 203 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.220 203 G C 1.400 176.269 174.900 -0.053 0.000 1.121 203 G CA 0.422 45.481 45.100 -0.067 0.000 0.766 203 G HN 0.270 nan 8.290 nan 0.000 0.553 204 S N -0.136 115.539 115.700 -0.041 0.000 2.556 204 S HA 0.309 4.778 4.470 -0.001 0.000 0.216 204 S C 0.716 175.304 174.600 -0.020 0.000 0.970 204 S CA -0.528 57.658 58.200 -0.023 0.000 0.912 204 S CB 0.139 63.336 63.200 -0.005 0.000 0.790 204 S HN 0.268 nan 8.310 nan 0.000 0.504 205 I N 3.044 123.588 120.570 -0.043 0.000 2.533 205 I HA 0.105 4.274 4.170 -0.001 0.000 0.284 205 I C 1.374 177.470 176.117 -0.035 0.000 1.109 205 I CA 0.064 61.341 61.300 -0.039 0.000 1.412 205 I CB 0.781 38.730 38.000 -0.086 0.000 1.396 205 I HN 0.245 nan 8.210 nan 0.000 0.543 206 R N 5.174 125.674 120.500 -0.001 0.000 2.446 206 R HA 0.373 4.712 4.340 -0.001 0.000 0.254 206 R C -0.526 175.795 176.300 0.035 0.000 0.918 206 R CA -0.307 55.797 56.100 0.007 0.000 1.069 206 R CB 0.433 30.740 30.300 0.011 0.000 1.194 206 R HN 0.435 nan 8.270 nan 0.000 0.534 207 L N 0.984 122.243 121.223 0.059 0.000 2.439 207 L HA 0.536 4.876 4.340 -0.001 0.000 0.270 207 L C -1.913 175.054 176.870 0.163 0.000 0.972 207 L CA -1.126 53.769 54.840 0.092 0.000 0.836 207 L CB 1.927 44.028 42.059 0.070 0.000 1.255 207 L HN 0.059 nan 8.230 nan 0.000 0.404 208 F N 6.506 126.438 119.950 -0.030 0.000 2.477 208 F HA 0.713 5.239 4.527 -0.001 0.000 0.335 208 F C -1.119 174.632 175.800 -0.082 0.000 1.130 208 F CA -1.367 56.603 58.000 -0.050 0.000 0.948 208 F CB 1.214 40.190 39.000 -0.041 0.000 1.154 208 F HN 0.332 nan 8.300 nan 0.000 0.439 209 I N 7.082 127.501 120.570 -0.252 0.000 2.465 209 I HA 0.355 4.524 4.170 -0.001 0.000 0.291 209 I C -1.102 174.679 176.117 -0.560 0.000 1.014 209 I CA -0.760 60.284 61.300 -0.427 0.000 1.093 209 I CB 2.108 39.838 38.000 -0.449 0.000 1.267 209 I HN 0.398 nan 8.210 nan 0.000 0.431 210 L N 5.161 126.072 121.223 -0.521 0.000 2.276 210 L HA 0.408 4.747 4.340 -0.001 0.000 0.286 210 L C -0.660 176.031 176.870 -0.299 0.000 1.024 210 L CA -0.507 54.100 54.840 -0.388 0.000 0.826 210 L CB 1.202 43.078 42.059 -0.306 0.000 1.211 210 L HN 0.515 nan 8.230 nan 0.000 0.422 211 D N 3.765 124.009 120.400 -0.259 0.000 2.210 211 D HA 0.131 4.770 4.640 -0.001 0.000 0.249 211 D C 0.039 176.356 176.300 0.029 0.000 1.078 211 D CA 0.143 54.090 54.000 -0.088 0.000 0.875 211 D CB 0.813 41.621 40.800 0.013 0.000 1.175 211 D HN 0.513 nan 8.370 nan 0.000 0.440 212 E N 1.738 121.989 120.200 0.084 0.000 2.246 212 E HA -0.260 4.089 4.350 -0.001 0.000 0.211 212 E C 0.405 177.066 176.600 0.103 0.000 1.278 212 E CA 0.398 56.858 56.400 0.101 0.000 0.694 212 E CB -1.332 28.435 29.700 0.111 0.000 1.166 212 E HN 0.524 nan 8.360 nan 0.000 0.370 213 A N 1.497 124.369 122.820 0.086 0.000 1.972 213 A HA -0.254 4.066 4.320 -0.001 0.000 0.219 213 A C 1.879 179.569 177.584 0.175 0.000 1.169 213 A CA 1.944 54.042 52.037 0.102 0.000 0.635 213 A CB -0.195 18.849 19.000 0.074 0.000 0.810 213 A HN 0.572 nan 8.150 nan 0.000 0.446 214 D N 0.421 120.925 120.400 0.174 0.000 2.104 214 D HA -0.218 4.422 4.640 -0.001 0.000 0.194 214 D C 1.474 177.978 176.300 0.340 0.000 0.994 214 D CA 1.616 55.776 54.000 0.267 0.000 0.830 214 D CB -0.498 40.408 40.800 0.178 0.000 0.959 214 D HN 0.268 nan 8.370 nan 0.000 0.452 215 K N 0.185 120.716 120.400 0.219 0.000 2.148 215 K HA 0.063 4.383 4.320 -0.001 0.000 0.204 215 K C 2.471 179.183 176.600 0.186 0.000 1.050 215 K CA 0.244 56.635 56.287 0.174 0.000 0.942 215 K CB -0.468 32.119 32.500 0.145 0.000 0.724 215 K HN 0.327 nan 8.250 nan 0.000 0.446 216 L N 0.216 121.570 121.223 0.218 0.000 2.141 216 L HA -0.100 4.239 4.340 -0.001 0.000 0.209 216 L C 1.917 178.942 176.870 0.258 0.000 1.094 216 L CA 0.982 55.988 54.840 0.276 0.000 0.763 216 L CB -0.132 42.047 42.059 0.199 0.000 0.908 216 L HN 0.061 nan 8.230 nan 0.000 0.437 217 L N -1.217 120.152 121.223 0.244 0.000 2.766 217 L HA 0.126 4.465 4.340 -0.001 0.000 0.242 217 L C 1.062 177.979 176.870 0.079 0.000 1.136 217 L CA -0.341 54.640 54.840 0.236 0.000 0.933 217 L CB 0.112 42.359 42.059 0.313 0.000 1.241 217 L HN 0.235 nan 8.230 nan 0.000 0.522 218 E N 1.031 121.166 120.200 -0.108 0.000 2.410 218 E HA -0.026 4.324 4.350 -0.001 0.000 0.255 218 E C -0.068 176.254 176.600 -0.464 0.000 1.194 218 E CA -0.585 55.359 56.400 -0.761 0.000 0.955 218 E CB 0.647 30.032 29.700 -0.525 0.000 0.988 218 E HN 0.097 nan 8.360 nan 0.000 0.461 219 E N -0.092 119.800 120.200 -0.513 0.000 2.452 219 E HA 0.056 4.406 4.350 -0.001 0.000 0.261 219 E C 0.522 176.991 176.600 -0.218 0.000 0.987 219 E CA 0.983 57.211 56.400 -0.287 0.000 0.926 219 E CB -0.059 29.497 29.700 -0.240 0.000 0.934 219 E HN 0.806 nan 8.360 nan 0.000 0.452 220 G N 2.677 111.371 108.800 -0.176 0.000 2.159 220 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.256 220 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.256 220 G C 0.381 175.130 174.900 -0.253 0.000 0.977 220 G CA 0.511 45.505 45.100 -0.176 0.000 0.652 220 G HN 0.606 nan 8.290 nan 0.000 0.531 221 S N -1.693 113.844 115.700 -0.273 0.000 3.884 221 S HA 0.779 5.248 4.470 -0.001 0.000 0.212 221 S C 0.500 174.836 174.600 -0.439 0.000 1.037 221 S CA 0.047 57.980 58.200 -0.445 0.000 1.611 221 S CB 0.353 63.416 63.200 -0.228 0.000 0.898 221 S HN 0.335 nan 8.310 nan 0.000 0.672 222 F N 1.518 121.489 119.950 0.035 0.000 2.668 222 F HA 0.456 4.982 4.527 -0.001 0.000 0.301 222 F C 1.835 177.691 175.800 0.094 0.000 1.106 222 F CA -0.425 57.610 58.000 0.059 0.000 1.289 222 F CB -0.153 38.886 39.000 0.065 0.000 1.006 222 F HN 0.502 nan 8.300 nan 0.000 0.535 223 Q N 0.724 120.647 119.800 0.205 0.000 2.096 223 Q HA -0.204 4.136 4.340 -0.001 0.000 0.204 223 Q C 1.783 177.918 176.000 0.226 0.000 0.982 223 Q CA 1.856 57.787 55.803 0.213 0.000 0.850 223 Q CB 0.192 29.013 28.738 0.138 0.000 0.901 223 Q HN 0.270 nan 8.270 nan 0.000 0.422 224 E N 0.350 120.658 120.200 0.180 0.000 2.072 224 E HA -0.195 4.154 4.350 -0.001 0.000 0.191 224 E C 2.010 178.756 176.600 0.244 0.000 0.985 224 E CA 1.241 57.752 56.400 0.185 0.000 0.801 224 E CB -0.114 29.661 29.700 0.124 0.000 0.750 224 E HN 0.469 nan 8.360 nan 0.000 0.452 225 Q N 0.285 120.230 119.800 0.242 0.000 2.119 225 Q HA 0.005 4.345 4.340 -0.001 0.000 0.201 225 Q C 2.284 178.465 176.000 0.301 0.000 0.972 225 Q CA 0.849 56.793 55.803 0.235 0.000 0.847 225 Q CB -0.120 28.737 28.738 0.199 0.000 0.903 225 Q HN 0.297 nan 8.270 nan 0.000 0.433 226 I N 0.359 121.108 120.570 0.299 0.000 2.353 226 I HA -0.248 3.922 4.170 -0.001 0.000 0.248 226 I C 1.643 177.964 176.117 0.340 0.000 1.119 226 I CA 0.949 62.425 61.300 0.294 0.000 1.417 226 I CB -0.341 37.803 38.000 0.240 0.000 1.078 226 I HN 0.297 nan 8.210 nan 0.000 0.421 227 N N 0.036 118.976 118.700 0.400 0.000 2.069 227 N HA -0.270 4.469 4.740 -0.001 0.000 0.191 227 N C 1.765 177.497 175.510 0.371 0.000 1.031 227 N CA 1.540 54.849 53.050 0.432 0.000 0.852 227 N CB -0.227 38.456 38.487 0.327 0.000 1.018 227 N HN 0.375 nan 8.380 nan 0.000 0.423 228 W N 1.936 123.335 121.300 0.165 0.000 2.355 228 W HA -0.047 4.612 4.660 -0.002 0.000 0.309 228 W C 1.884 178.434 176.519 0.053 0.000 1.206 228 W CA 1.053 58.456 57.345 0.097 0.000 1.284 228 W CB -0.232 29.268 29.460 0.065 0.000 1.145 228 W HN -0.033 nan 8.180 nan 0.000 0.502 229 I N -0.663 120.179 120.570 0.454 0.000 2.163 229 I HA -0.365 3.804 4.170 -0.001 0.000 0.243 229 I C 2.323 178.363 176.117 -0.128 0.000 1.085 229 I CA 1.782 63.203 61.300 0.202 0.000 1.347 229 I CB -0.995 37.116 38.000 0.186 0.000 1.044 229 I HN 0.063 nan 8.210 nan 0.000 0.408 230 Y N 1.469 121.690 120.300 -0.131 0.000 2.114 230 Y HA -0.320 4.230 4.550 -0.001 0.000 0.282 230 Y C 2.718 178.508 175.900 -0.182 0.000 1.165 230 Y CA 2.028 60.017 58.100 -0.185 0.000 1.148 230 Y CB -0.311 38.138 38.460 -0.019 0.000 0.972 230 Y HN 0.038 nan 8.280 nan 0.000 0.504 231 S N -0.579 115.045 115.700 -0.126 0.000 2.447 231 S HA -0.166 4.303 4.470 -0.001 0.000 0.233 231 S C 2.101 176.446 174.600 -0.426 0.000 1.006 231 S CA 1.151 59.197 58.200 -0.257 0.000 0.957 231 S CB -0.577 62.516 63.200 -0.179 0.000 0.773 231 S HN 0.713 nan 8.310 nan 0.000 0.507 232 S N 0.834 116.222 115.700 -0.520 0.000 2.489 232 S HA 0.162 4.631 4.470 -0.001 0.000 0.228 232 S C 0.643 175.022 174.600 -0.367 0.000 0.995 232 S CA -0.038 57.864 58.200 -0.496 0.000 0.934 232 S CB -0.458 62.410 63.200 -0.552 0.000 0.771 232 S HN 0.322 nan 8.310 nan 0.000 0.522 233 L N 1.669 122.640 121.223 -0.420 0.000 2.466 233 L HA 0.406 4.745 4.340 -0.001 0.000 0.257 233 L C -2.197 174.487 176.870 -0.311 0.000 1.189 233 L CA -2.370 52.241 54.840 -0.381 0.000 0.813 233 L CB -0.309 41.451 42.059 -0.499 0.000 1.118 233 L HN 0.032 nan 8.230 nan 0.000 0.471 234 P HA -0.009 nan 4.420 nan 0.000 0.268 234 P C 0.048 177.240 177.300 -0.181 0.000 1.208 234 P CA -0.005 62.993 63.100 -0.170 0.000 0.777 234 P CB 0.664 32.292 31.700 -0.119 0.000 0.875 235 A N 1.776 124.515 122.820 -0.135 0.000 1.908 235 A HA -0.126 4.193 4.320 -0.001 0.000 0.218 235 A C 1.435 178.977 177.584 -0.070 0.000 1.181 235 A CA 1.643 53.617 52.037 -0.105 0.000 0.627 235 A CB -0.894 18.066 19.000 -0.067 0.000 0.818 235 A HN 0.525 nan 8.150 nan 0.000 0.445 236 S N 0.419 116.086 115.700 -0.055 0.000 2.399 236 S HA 0.500 4.969 4.470 -0.001 0.000 0.301 236 S C -0.381 174.203 174.600 -0.026 0.000 1.093 236 S CA -0.446 57.738 58.200 -0.027 0.000 1.077 236 S CB -0.288 62.900 63.200 -0.020 0.000 0.980 236 S HN 0.589 nan 8.310 nan 0.000 0.494 237 K N 2.952 123.349 120.400 -0.004 0.000 2.607 237 K HA 0.346 4.665 4.320 -0.001 0.000 0.287 237 K C -1.628 175.002 176.600 0.051 0.000 0.996 237 K CA -1.104 55.191 56.287 0.013 0.000 0.876 237 K CB 1.021 33.515 32.500 -0.010 0.000 1.496 237 K HN 0.480 nan 8.250 nan 0.000 0.415 238 Q N 1.755 121.592 119.800 0.062 0.000 2.282 238 Q HA 0.413 4.752 4.340 -0.001 0.000 0.260 238 Q C -1.106 174.952 176.000 0.097 0.000 0.964 238 Q CA -0.932 54.911 55.803 0.068 0.000 0.880 238 Q CB 1.439 30.205 28.738 0.045 0.000 1.286 238 Q HN 0.531 nan 8.270 nan 0.000 0.445 239 M N 4.472 124.123 119.600 0.086 0.000 2.294 239 M HA 0.472 4.951 4.480 -0.001 0.000 0.335 239 M C -1.156 175.134 176.300 -0.018 0.000 1.079 239 M CA -0.480 54.858 55.300 0.062 0.000 0.982 239 M CB 1.293 33.953 32.600 0.100 0.000 1.651 239 M HN 0.613 nan 8.290 nan 0.000 0.437 240 L N 2.257 123.431 121.223 -0.081 0.000 2.362 240 L HA 0.895 5.235 4.340 -0.001 0.000 0.275 240 L C -0.291 176.481 176.870 -0.163 0.000 0.998 240 L CA -0.858 53.922 54.840 -0.099 0.000 0.820 240 L CB 2.033 44.049 42.059 -0.073 0.000 1.270 240 L HN 0.796 nan 8.230 nan 0.000 0.415 241 A N 2.907 125.655 122.820 -0.120 0.000 2.343 241 A HA 0.806 5.125 4.320 -0.001 0.000 0.308 241 A C -0.718 176.836 177.584 -0.049 0.000 1.092 241 A CA -0.605 51.369 52.037 -0.105 0.000 0.751 241 A CB 1.808 20.776 19.000 -0.053 0.000 1.203 241 A HN 0.558 nan 8.150 nan 0.000 0.452 242 V N 0.088 119.992 119.914 -0.018 0.000 2.680 242 V HA 0.976 5.095 4.120 -0.001 0.000 0.309 242 V C -0.314 175.823 176.094 0.071 0.000 1.052 242 V CA -0.321 62.013 62.300 0.057 0.000 0.908 242 V CB 1.455 33.376 31.823 0.164 0.000 1.001 242 V HN 1.284 nan 8.190 nan 0.000 0.431 243 S N 2.196 117.942 115.700 0.078 0.000 2.537 243 S HA 0.731 5.200 4.470 -0.001 0.000 0.271 243 S C 0.650 175.300 174.600 0.082 0.000 1.148 243 S CA 0.150 58.404 58.200 0.090 0.000 0.868 243 S CB 1.864 65.129 63.200 0.108 0.000 1.115 243 S HN 1.800 nan 8.310 nan 0.000 0.461 244 A N 2.171 125.040 122.820 0.082 0.000 1.968 244 A HA 0.267 4.586 4.320 -0.001 0.000 0.217 244 A C 1.174 178.801 177.584 0.072 0.000 1.169 244 A CA 1.765 53.844 52.037 0.069 0.000 0.638 244 A CB -0.692 18.348 19.000 0.066 0.000 0.812 244 A HN 1.236 nan 8.150 nan 0.000 0.446 245 T N -5.853 108.751 114.554 0.084 0.000 2.901 245 T HA 0.538 4.887 4.350 -0.001 0.000 0.293 245 T C -1.007 173.766 174.700 0.121 0.000 1.084 245 T CA -0.557 61.592 62.100 0.082 0.000 1.008 245 T CB 1.516 70.416 68.868 0.053 0.000 1.170 245 T HN 0.286 nan 8.240 nan 0.000 0.509 246 Y N 2.468 122.724 120.300 -0.074 0.000 2.490 246 Y HA 0.418 4.968 4.550 -0.000 0.000 0.346 246 Y C -2.522 173.272 175.900 -0.177 0.000 1.023 246 Y CA -2.231 55.801 58.100 -0.113 0.000 1.142 246 Y CB 0.538 38.983 38.460 -0.026 0.000 1.126 246 Y HN 0.639 nan 8.280 nan 0.000 0.647 247 P HA 0.109 nan 4.420 nan 0.000 0.274 247 P C 0.755 177.697 177.300 -0.598 0.000 1.256 247 P CA -0.059 62.778 63.100 -0.439 0.000 0.795 247 P CB 1.261 32.713 31.700 -0.413 0.000 1.038 248 E N 0.023 120.019 120.200 -0.341 0.000 2.130 248 E HA -0.219 4.130 4.350 -0.001 0.000 0.196 248 E C 1.703 178.149 176.600 -0.258 0.000 0.998 248 E CA 1.228 57.466 56.400 -0.270 0.000 0.806 248 E CB -0.406 29.229 29.700 -0.108 0.000 0.738 248 E HN 0.523 nan 8.360 nan 0.000 0.459 249 F N 0.229 120.100 119.950 -0.132 0.000 2.216 249 F HA -0.117 4.408 4.527 -0.003 0.000 0.300 249 F C 1.923 177.651 175.800 -0.120 0.000 1.085 249 F CA 0.636 58.575 58.000 -0.101 0.000 1.326 249 F CB -0.632 38.331 39.000 -0.062 0.000 1.027 249 F HN 0.071 nan 8.300 nan 0.000 0.497 250 L N 1.453 122.188 121.223 -0.813 0.000 2.068 250 L HA 0.247 4.586 4.340 -0.001 0.000 0.204 250 L C 2.549 179.201 176.870 -0.362 0.000 1.076 250 L CA 1.689 56.234 54.840 -0.492 0.000 0.753 250 L CB -1.446 40.246 42.059 -0.612 0.000 0.910 250 L HN 0.184 nan 8.230 nan 0.000 0.439 251 A N 0.036 122.441 122.820 -0.690 0.000 1.892 251 A HA -0.280 4.040 4.320 -0.001 0.000 0.218 251 A C 2.085 179.580 177.584 -0.150 0.000 1.188 251 A CA 2.233 53.985 52.037 -0.475 0.000 0.631 251 A CB -0.922 17.730 19.000 -0.579 0.000 0.822 251 A HN 0.610 nan 8.150 nan 0.000 0.447 252 N N 0.190 118.798 118.700 -0.154 0.000 2.142 252 N HA -0.049 4.690 4.740 -0.001 0.000 0.186 252 N C 1.871 177.323 175.510 -0.097 0.000 1.023 252 N CA 1.638 54.637 53.050 -0.084 0.000 0.852 252 N CB -0.692 37.764 38.487 -0.051 0.000 0.998 252 N HN 0.474 nan 8.380 nan 0.000 0.424 253 A N 1.011 123.783 122.820 -0.080 0.000 1.933 253 A HA -0.040 4.279 4.320 -0.001 0.000 0.218 253 A C 2.194 179.582 177.584 -0.326 0.000 1.175 253 A CA 0.945 52.903 52.037 -0.132 0.000 0.628 253 A CB -0.719 18.291 19.000 0.017 0.000 0.814 253 A HN 0.244 nan 8.150 nan 0.000 0.444 254 L N 0.326 121.442 121.223 -0.179 0.000 2.465 254 L HA -0.095 4.244 4.340 -0.001 0.000 0.224 254 L C 2.711 179.451 176.870 -0.217 0.000 1.145 254 L CA 1.331 56.069 54.840 -0.169 0.000 0.834 254 L CB -0.721 41.369 42.059 0.051 0.000 0.944 254 L HN 0.661 nan 8.230 nan 0.000 0.451 255 T N -3.041 111.405 114.554 -0.180 0.000 2.977 255 T HA -0.213 4.136 4.350 -0.001 0.000 0.271 255 T C 1.797 176.362 174.700 -0.225 0.000 1.105 255 T CA 1.031 63.050 62.100 -0.136 0.000 1.116 255 T CB -0.101 68.722 68.868 -0.076 0.000 0.878 255 T HN 0.053 nan 8.240 nan 0.000 0.509 256 K N 0.170 120.297 120.400 -0.455 0.000 2.211 256 K HA 0.003 4.322 4.320 -0.001 0.000 0.203 256 K C 1.084 177.382 176.600 -0.504 0.000 1.050 256 K CA 1.148 57.128 56.287 -0.512 0.000 0.945 256 K CB -0.282 31.765 32.500 -0.755 0.000 0.732 256 K HN 0.587 nan 8.250 nan 0.000 0.451 257 Y N -1.417 118.661 120.300 -0.370 0.000 2.483 257 Y HA 0.407 4.957 4.550 -0.000 0.000 0.258 257 Y C 0.138 175.974 175.900 -0.107 0.000 1.083 257 Y CA -0.268 57.504 58.100 -0.546 0.000 1.283 257 Y CB 0.272 38.469 38.460 -0.438 0.000 1.178 257 Y HN -0.159 nan 8.280 nan 0.000 0.515 258 M N 0.280 119.913 119.600 0.054 0.000 2.151 258 M HA 0.359 4.838 4.480 -0.001 0.000 0.290 258 M C 0.937 177.257 176.300 0.034 0.000 0.965 258 M CA -0.277 55.059 55.300 0.061 0.000 0.930 258 M CB 2.908 35.520 32.600 0.020 0.000 1.560 258 M HN -0.040 nan 8.290 nan 0.000 0.438 259 R N 1.249 121.780 120.500 0.052 0.000 2.075 259 R HA -0.071 4.268 4.340 -0.001 0.000 0.232 259 R C -0.152 176.172 176.300 0.039 0.000 1.126 259 R CA 1.631 57.757 56.100 0.044 0.000 0.963 259 R CB 0.384 30.715 30.300 0.051 0.000 0.858 259 R HN 0.707 nan 8.270 nan 0.000 0.435 260 D N 0.251 120.671 120.400 0.033 0.000 2.978 260 D HA 0.183 4.822 4.640 -0.001 0.000 0.268 260 D C -2.575 173.731 176.300 0.009 0.000 1.252 260 D CA -1.449 52.575 54.000 0.040 0.000 0.771 260 D CB 0.911 41.736 40.800 0.042 0.000 1.361 260 D HN 0.066 nan 8.370 nan 0.000 0.558 261 P HA 0.204 nan 4.420 nan 0.000 0.272 261 P C -0.235 176.942 177.300 -0.205 0.000 1.223 261 P CA -0.200 62.787 63.100 -0.187 0.000 0.784 261 P CB 0.908 32.376 31.700 -0.388 0.000 0.923 262 T N 2.454 116.885 114.554 -0.205 0.000 2.806 262 T HA 0.380 4.729 4.350 -0.001 0.000 0.290 262 T C -0.063 174.471 174.700 -0.276 0.000 0.966 262 T CA 0.066 62.094 62.100 -0.120 0.000 1.060 262 T CB -0.154 68.686 68.868 -0.048 0.000 0.927 262 T HN 0.124 nan 8.240 nan 0.000 0.485 263 F N 2.083 121.993 119.950 -0.068 0.000 2.394 263 F HA 0.520 5.046 4.527 -0.001 0.000 0.340 263 F C 0.213 175.965 175.800 -0.081 0.000 1.105 263 F CA -0.809 57.126 58.000 -0.108 0.000 1.124 263 F CB 1.182 40.092 39.000 -0.149 0.000 1.145 263 F HN 0.157 nan 8.300 nan 0.000 0.505 264 V N 4.668 124.617 119.914 0.059 0.000 2.407 264 V HA 0.585 4.705 4.120 -0.001 0.000 0.291 264 V C -0.263 175.847 176.094 0.026 0.000 1.018 264 V CA -0.819 61.499 62.300 0.030 0.000 0.842 264 V CB 1.556 33.379 31.823 0.000 0.000 0.996 264 V HN 0.747 nan 8.190 nan 0.000 0.426 265 R N 3.422 123.935 120.500 0.021 0.000 2.808 265 R HA 0.704 5.044 4.340 -0.001 0.000 0.272 265 R C -1.085 175.216 176.300 0.000 0.000 0.995 265 R CA -0.947 55.157 56.100 0.007 0.000 0.917 265 R CB 2.436 32.735 30.300 -0.002 0.000 1.217 265 R HN 0.486 nan 8.270 nan 0.000 0.471 266 L N 0.000 121.222 121.223 -0.002 0.000 2.949 266 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 266 L CA 0.000 54.837 54.840 -0.006 0.000 0.813 266 L CB 0.000 42.056 42.059 -0.006 0.000 0.961 266 L HN 0.000 nan 8.230 nan 0.000 0.502