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 2xov_1_A DATA FIRST_RESID 91 DATA SEQUENCE ERAGPVTWVM MIACVVVFIA MQILGDQEVM LWLAWPFDPT LKFEFWRYFT DATA SEQUENCE HALMHFSLMH ILFNLLWWWY LGGAVEKRLG SGKLIVITLI SALLSGYVQQ DATA SEQUENCE KFSGPWFGGL SGVVYALMGY VWLRGERDPQ SGIYLQRGLI IFALIWIVAG DATA SEQUENCE WFDLFGMSMA NGAHIAGLAV GLAMAFVDSL N 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 91 E HA 0.000 nan 4.350 nan 0.000 0.291 91 E C 0.000 176.605 176.600 0.008 0.000 1.382 91 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 91 E CB 0.000 29.690 29.700 -0.017 0.000 0.812 92 R N 0.689 121.193 120.500 0.007 0.000 2.888 92 R HA 0.936 5.292 4.340 0.027 0.000 0.266 92 R C 0.387 176.724 176.300 0.061 0.000 1.020 92 R CA -0.315 55.806 56.100 0.036 0.000 0.963 92 R CB 2.009 32.289 30.300 -0.034 0.000 1.197 92 R HN 1.201 nan 8.270 nan 0.000 0.481 93 A N 1.165 124.077 122.820 0.154 0.000 2.540 93 A HA 0.349 4.685 4.320 0.027 0.000 0.239 93 A C 0.685 178.344 177.584 0.124 0.000 1.061 93 A CA 0.522 52.680 52.037 0.201 0.000 0.758 93 A CB -0.303 18.927 19.000 0.384 0.000 0.991 93 A HN 0.841 nan 8.150 nan 0.000 0.502 94 G N 1.721 110.588 108.800 0.111 0.000 2.653 94 G HA2 0.412 4.388 3.960 0.027 0.000 0.265 94 G HA3 0.412 4.388 3.960 0.027 0.000 0.265 94 G C -1.074 173.936 174.900 0.182 0.000 1.237 94 G CA -0.342 44.816 45.100 0.098 0.000 0.946 94 G HN 0.509 nan 8.290 nan 0.000 0.522 95 P HA -0.094 nan 4.420 nan 0.000 0.216 95 P C 2.025 179.482 177.300 0.262 0.000 1.153 95 P CA 0.852 64.088 63.100 0.227 0.000 0.848 95 P CB -0.003 31.786 31.700 0.148 0.000 0.787 96 V N 0.343 120.386 119.914 0.215 0.000 2.307 96 V HA -0.194 3.942 4.120 0.027 0.000 0.245 96 V C 2.634 178.983 176.094 0.425 0.000 1.045 96 V CA 2.598 65.056 62.300 0.262 0.000 1.024 96 V CB -1.993 29.961 31.823 0.219 0.000 0.651 96 V HN 0.168 nan 8.190 nan 0.000 0.449 97 T N -0.576 114.200 114.554 0.371 0.000 2.684 97 T HA -0.269 4.097 4.350 0.027 0.000 0.267 97 T C 1.541 176.628 174.700 0.643 0.000 1.036 97 T CA 2.004 64.400 62.100 0.492 0.000 1.148 97 T CB -0.373 68.604 68.868 0.181 0.000 0.863 97 T HN 0.752 nan 8.240 nan 0.000 0.436 98 W N 1.585 123.036 121.300 0.252 0.000 2.379 98 W HA -0.146 4.530 4.660 0.027 0.000 0.307 98 W C 1.835 178.428 176.519 0.123 0.000 1.200 98 W CA 0.620 58.058 57.345 0.155 0.000 1.297 98 W CB -0.450 29.065 29.460 0.091 0.000 1.140 98 W HN 0.034 nan 8.180 nan 0.000 0.507 99 V N 1.941 121.858 119.914 0.005 0.000 2.407 99 V HA -0.353 3.783 4.120 0.027 0.000 0.248 99 V C 2.362 178.350 176.094 -0.176 0.000 1.055 99 V CA 2.253 64.437 62.300 -0.193 0.000 1.049 99 V CB -0.968 30.846 31.823 -0.015 0.000 0.662 99 V HN 0.229 nan 8.190 nan 0.000 0.455 100 M N -0.308 119.270 119.600 -0.036 0.000 2.117 100 M HA -0.177 4.319 4.480 0.027 0.000 0.262 100 M C 2.026 178.150 176.300 -0.293 0.000 1.065 100 M CA 2.048 57.224 55.300 -0.207 0.000 1.114 100 M CB -0.505 31.837 32.600 -0.430 0.000 1.361 100 M HN 0.228 nan 8.290 nan 0.000 0.408 101 M N -0.762 118.723 119.600 -0.191 0.000 2.086 101 M HA -0.181 4.315 4.480 0.027 0.000 0.261 101 M C 2.143 178.246 176.300 -0.328 0.000 1.067 101 M CA 1.670 56.838 55.300 -0.220 0.000 1.116 101 M CB -0.590 31.964 32.600 -0.077 0.000 1.348 101 M HN 0.297 nan 8.290 nan 0.000 0.407 102 I N 0.231 120.494 120.570 -0.512 0.000 2.163 102 I HA -0.308 3.879 4.170 0.027 0.000 0.243 102 I C 2.719 178.655 176.117 -0.302 0.000 1.085 102 I CA 1.420 62.405 61.300 -0.525 0.000 1.347 102 I CB -0.600 36.960 38.000 -0.732 0.000 1.044 102 I HN 0.290 nan 8.210 nan 0.000 0.408 103 A N -0.128 122.537 122.820 -0.258 0.000 1.902 103 A HA -0.241 4.095 4.320 0.027 0.000 0.217 103 A C 2.439 179.951 177.584 -0.121 0.000 1.181 103 A CA 1.904 53.841 52.037 -0.167 0.000 0.623 103 A CB -1.209 17.704 19.000 -0.144 0.000 0.818 103 A HN 0.555 nan 8.150 nan 0.000 0.443 104 C N -1.321 117.897 119.300 -0.137 0.000 2.425 104 C HA -0.035 4.441 4.460 0.027 0.000 0.277 104 C C 2.740 177.710 174.990 -0.033 0.000 1.280 104 C CA 0.957 59.940 59.018 -0.060 0.000 1.744 104 C CB -1.217 26.469 27.740 -0.090 0.000 1.989 104 C HN 0.458 nan 8.230 nan 0.000 0.491 105 V N 0.488 120.342 119.914 -0.099 0.000 2.307 105 V HA -0.175 3.961 4.120 0.027 0.000 0.245 105 V C 2.439 178.541 176.094 0.013 0.000 1.045 105 V CA 1.946 64.217 62.300 -0.048 0.000 1.024 105 V CB -0.654 31.104 31.823 -0.110 0.000 0.651 105 V HN 0.442 nan 8.190 nan 0.000 0.449 106 V N -0.200 119.685 119.914 -0.048 0.000 2.287 106 V HA -0.234 3.902 4.120 0.027 0.000 0.248 106 V C 2.430 178.510 176.094 -0.023 0.000 1.053 106 V CA 2.026 64.299 62.300 -0.046 0.000 1.027 106 V CB -0.441 31.333 31.823 -0.081 0.000 0.646 106 V HN 0.412 nan 8.190 nan 0.000 0.447 107 V N -0.802 119.106 119.914 -0.009 0.000 2.343 107 V HA -0.283 3.853 4.120 0.027 0.000 0.247 107 V C 2.120 178.238 176.094 0.040 0.000 1.051 107 V CA 2.407 64.707 62.300 0.001 0.000 1.036 107 V CB -0.759 31.068 31.823 0.007 0.000 0.654 107 V HN 0.564 nan 8.190 nan 0.000 0.451 108 F N 0.195 120.108 119.950 -0.061 0.000 2.134 108 F HA -0.192 4.347 4.527 0.021 0.000 0.299 108 F C 2.144 177.915 175.800 -0.048 0.000 1.097 108 F CA 1.688 59.658 58.000 -0.051 0.000 1.264 108 F CB -0.037 38.938 39.000 -0.041 0.000 1.001 108 F HN 0.050 nan 8.300 nan 0.000 0.479 109 I N -0.001 120.577 120.570 0.014 0.000 2.179 109 I HA -0.318 3.868 4.170 0.027 0.000 0.242 109 I C 2.718 178.758 176.117 -0.128 0.000 1.088 109 I CA 1.143 62.398 61.300 -0.074 0.000 1.357 109 I CB -0.906 37.081 38.000 -0.021 0.000 1.051 109 I HN 0.196 nan 8.210 nan 0.000 0.409 110 A N 0.663 123.421 122.820 -0.103 0.000 1.948 110 A HA -0.262 4.074 4.320 0.027 0.000 0.220 110 A C 2.326 179.827 177.584 -0.138 0.000 1.177 110 A CA 1.940 53.906 52.037 -0.118 0.000 0.636 110 A CB -0.652 18.280 19.000 -0.114 0.000 0.815 110 A HN 0.393 nan 8.150 nan 0.000 0.449 111 M N -1.041 118.457 119.600 -0.171 0.000 2.229 111 M HA -0.148 4.348 4.480 0.027 0.000 0.264 111 M C 2.201 178.370 176.300 -0.219 0.000 1.063 111 M CA 1.057 56.246 55.300 -0.186 0.000 1.114 111 M CB -0.231 32.234 32.600 -0.224 0.000 1.387 111 M HN 0.332 nan 8.290 nan 0.000 0.420 112 Q N 0.326 119.948 119.800 -0.297 0.000 2.123 112 Q HA 0.035 4.391 4.340 0.027 0.000 0.199 112 Q C 2.000 177.916 176.000 -0.140 0.000 0.966 112 Q CA 1.370 57.027 55.803 -0.243 0.000 0.845 112 Q CB -0.373 28.199 28.738 -0.276 0.000 0.907 112 Q HN 0.580 nan 8.270 nan 0.000 0.439 113 I N 0.036 120.530 120.570 -0.126 0.000 2.193 113 I HA -0.218 3.968 4.170 0.027 0.000 0.240 113 I C 1.932 178.001 176.117 -0.079 0.000 1.084 113 I CA 1.038 62.284 61.300 -0.090 0.000 1.365 113 I CB -0.122 37.826 38.000 -0.087 0.000 1.064 113 I HN 0.087 nan 8.210 nan 0.000 0.410 114 L N -0.068 121.102 121.223 -0.088 0.000 2.477 114 L HA 0.319 4.675 4.340 0.027 0.000 0.220 114 L C 0.860 177.699 176.870 -0.052 0.000 1.106 114 L CA 0.163 54.960 54.840 -0.072 0.000 0.851 114 L CB -0.367 41.638 42.059 -0.090 0.000 0.994 114 L HN 0.415 nan 8.230 nan 0.000 0.462 115 G N 0.104 108.868 108.800 -0.060 0.000 2.675 115 G HA2 -0.188 3.789 3.960 0.027 0.000 0.686 115 G HA3 -0.188 3.789 3.960 0.027 0.000 0.686 115 G C -0.404 174.486 174.900 -0.016 0.000 1.215 115 G CA -0.370 44.708 45.100 -0.037 0.000 0.777 115 G HN 0.010 nan 8.290 nan 0.000 0.638 116 D N 0.700 121.112 120.400 0.019 0.000 2.117 116 D HA -0.062 4.594 4.640 0.027 0.000 0.197 116 D C 2.578 178.945 176.300 0.112 0.000 0.987 116 D CA 1.899 55.951 54.000 0.087 0.000 0.829 116 D CB -0.008 40.924 40.800 0.221 0.000 0.961 116 D HN 0.532 nan 8.370 nan 0.000 0.460 117 Q N 0.674 120.509 119.800 0.060 0.000 2.084 117 Q HA -0.130 4.226 4.340 0.027 0.000 0.202 117 Q C 2.074 178.124 176.000 0.082 0.000 0.978 117 Q CA 1.130 56.947 55.803 0.023 0.000 0.844 117 Q CB -0.293 28.405 28.738 -0.067 0.000 0.898 117 Q HN 0.299 nan 8.270 nan 0.000 0.426 118 E N -0.382 119.860 120.200 0.071 0.000 2.085 118 E HA -0.136 4.230 4.350 0.027 0.000 0.194 118 E C 1.913 178.608 176.600 0.159 0.000 0.994 118 E CA 1.239 57.703 56.400 0.106 0.000 0.801 118 E CB -0.136 29.582 29.700 0.031 0.000 0.743 118 E HN 0.127 nan 8.360 nan 0.000 0.453 119 V N 0.417 120.393 119.914 0.105 0.000 2.453 119 V HA -0.210 3.926 4.120 0.027 0.000 0.247 119 V C 2.115 178.366 176.094 0.261 0.000 1.048 119 V CA 1.488 63.858 62.300 0.117 0.000 1.049 119 V CB -0.369 31.472 31.823 0.032 0.000 0.672 119 V HN 0.326 nan 8.190 nan 0.000 0.457 120 M N -0.888 118.879 119.600 0.277 0.000 2.159 120 M HA -0.193 4.304 4.480 0.027 0.000 0.263 120 M C 2.246 178.822 176.300 0.460 0.000 1.063 120 M CA 1.669 57.193 55.300 0.373 0.000 1.110 120 M CB -0.535 32.334 32.600 0.449 0.000 1.374 120 M HN 0.311 nan 8.290 nan 0.000 0.411 121 L N -0.668 120.824 121.223 0.449 0.000 2.081 121 L HA -0.199 4.157 4.340 0.027 0.000 0.212 121 L C 1.704 178.921 176.870 0.577 0.000 1.080 121 L CA 2.116 57.274 54.840 0.530 0.000 0.754 121 L CB -0.493 41.843 42.059 0.461 0.000 0.893 121 L HN 0.328 nan 8.230 nan 0.000 0.433 122 W N -1.694 119.786 121.300 0.300 0.000 2.576 122 W HA 0.140 4.816 4.660 0.026 0.000 0.275 122 W C 2.087 178.847 176.519 0.402 0.000 1.241 122 W CA 0.443 57.973 57.345 0.308 0.000 1.328 122 W CB -0.081 29.489 29.460 0.184 0.000 1.092 122 W HN -0.051 nan 8.180 nan 0.000 0.586 123 L N -0.626 120.910 121.223 0.522 0.000 2.701 123 L HA 0.410 4.766 4.340 0.027 0.000 0.238 123 L C 1.215 178.243 176.870 0.264 0.000 1.106 123 L CA -0.289 54.799 54.840 0.414 0.000 0.898 123 L CB -0.768 41.465 42.059 0.289 0.000 1.188 123 L HN -0.243 nan 8.230 nan 0.000 0.508 124 A N 0.132 123.096 122.820 0.239 0.000 2.425 124 A HA -0.021 4.315 4.320 0.027 0.000 0.242 124 A C -0.202 177.369 177.584 -0.020 0.000 1.077 124 A CA -0.346 51.747 52.037 0.093 0.000 0.781 124 A CB 0.081 19.115 19.000 0.056 0.000 1.020 124 A HN 0.306 nan 8.150 nan 0.000 0.494 125 W N 2.035 123.149 121.300 -0.311 0.000 2.477 125 W HA 0.046 4.723 4.660 0.027 0.000 0.339 125 W C -2.546 173.725 176.519 -0.415 0.000 1.195 125 W CA -0.796 56.328 57.345 -0.368 0.000 1.324 125 W CB -0.012 29.262 29.460 -0.309 0.000 1.170 125 W HN 0.399 nan 8.180 nan 0.000 0.570 126 P HA -0.120 nan 4.420 nan 0.000 0.261 126 P C -0.131 176.974 177.300 -0.325 0.000 1.183 126 P CA 0.808 63.508 63.100 -0.667 0.000 0.761 126 P CB -0.295 30.915 31.700 -0.817 0.000 0.785 127 F N 0.551 120.301 119.950 -0.334 0.000 2.688 127 F HA 0.540 5.085 4.527 0.029 0.000 0.310 127 F C -0.105 175.597 175.800 -0.163 0.000 1.098 127 F CA -0.589 57.218 58.000 -0.320 0.000 1.228 127 F CB 0.376 38.987 39.000 -0.649 0.000 1.042 127 F HN 0.085 nan 8.300 nan 0.000 0.557 128 D N -0.206 119.969 120.400 -0.376 0.000 2.736 128 D HA 0.340 4.996 4.640 0.027 0.000 0.223 128 D C -2.310 173.807 176.300 -0.305 0.000 1.231 128 D CA -1.822 52.040 54.000 -0.231 0.000 0.818 128 D CB 2.370 43.053 40.800 -0.196 0.000 1.587 128 D HN -0.333 nan 8.370 nan 0.000 0.463 129 P HA -0.104 nan 4.420 nan 0.000 0.219 129 P C 1.039 178.143 177.300 -0.327 0.000 1.146 129 P CA 1.378 64.323 63.100 -0.257 0.000 0.808 129 P CB -0.034 31.564 31.700 -0.171 0.000 0.779 130 T N -3.730 110.657 114.554 -0.279 0.000 3.051 130 T HA -0.031 4.335 4.350 0.027 0.000 0.269 130 T C 1.289 175.773 174.700 -0.359 0.000 1.127 130 T CA 0.834 62.775 62.100 -0.266 0.000 1.107 130 T CB -0.885 67.871 68.868 -0.186 0.000 0.898 130 T HN 0.111 nan 8.240 nan 0.000 0.517 131 L N 0.336 121.265 121.223 -0.489 0.000 2.766 131 L HA 0.340 4.697 4.340 0.027 0.000 0.242 131 L C 2.358 178.803 176.870 -0.708 0.000 1.136 131 L CA -0.236 54.241 54.840 -0.604 0.000 0.933 131 L CB -0.096 41.502 42.059 -0.769 0.000 1.241 131 L HN 0.294 nan 8.230 nan 0.000 0.522 132 K N 0.564 120.534 120.400 -0.716 0.000 2.283 132 K HA -0.093 4.243 4.320 0.027 0.000 0.202 132 K C 1.044 177.136 176.600 -0.847 0.000 1.048 132 K CA 1.462 57.287 56.287 -0.770 0.000 0.948 132 K CB -0.209 31.832 32.500 -0.765 0.000 0.742 132 K HN 0.282 nan 8.250 nan 0.000 0.458 133 F N 1.940 121.532 119.950 -0.597 0.000 2.639 133 F HA 0.228 4.771 4.527 0.027 0.000 0.300 133 F C -0.119 175.174 175.800 -0.845 0.000 1.109 133 F CA -0.816 56.670 58.000 -0.855 0.000 1.335 133 F CB 0.474 39.270 39.000 -0.341 0.000 1.014 133 F HN -0.078 nan 8.300 nan 0.000 0.537 134 E N 0.838 120.582 120.200 -0.759 0.000 1.924 134 E HA 0.091 4.457 4.350 0.027 0.000 0.261 134 E C 0.224 176.206 176.600 -1.030 0.000 1.088 134 E CA -0.341 55.463 56.400 -0.993 0.000 0.909 134 E CB 0.122 28.965 29.700 -1.428 0.000 1.112 134 E HN 0.353 nan 8.360 nan 0.000 0.425 135 F N 0.383 120.193 119.950 -0.234 0.000 2.365 135 F HA -0.104 4.439 4.527 0.027 0.000 0.300 135 F C 1.975 177.880 175.800 0.176 0.000 1.090 135 F CA 0.503 58.560 58.000 0.094 0.000 1.408 135 F CB -0.262 38.889 39.000 0.250 0.000 1.060 135 F HN 0.606 nan 8.300 nan 0.000 0.534 136 W N 1.067 122.543 121.300 0.293 0.000 2.350 136 W HA -0.155 4.520 4.660 0.026 0.000 0.289 136 W C 1.813 178.444 176.519 0.188 0.000 1.215 136 W CA 0.889 58.391 57.345 0.263 0.000 1.236 136 W CB -1.216 28.330 29.460 0.143 0.000 1.130 136 W HN -0.164 nan 8.180 nan 0.000 0.541 137 R N -0.325 119.824 120.500 -0.583 0.000 2.193 137 R HA -0.135 4.221 4.340 0.027 0.000 0.229 137 R C 1.715 177.727 176.300 -0.481 0.000 1.110 137 R CA 1.523 57.279 56.100 -0.574 0.000 0.988 137 R CB -0.829 28.876 30.300 -0.991 0.000 0.871 137 R HN 0.358 nan 8.270 nan 0.000 0.458 138 Y N -1.232 118.834 120.300 -0.390 0.000 2.616 138 Y HA -0.076 4.491 4.550 0.027 0.000 0.296 138 Y C 1.101 176.790 175.900 -0.350 0.000 1.154 138 Y CA 0.633 58.349 58.100 -0.639 0.000 1.325 138 Y CB 0.164 38.135 38.460 -0.816 0.000 1.007 138 Y HN -0.001 nan 8.280 nan 0.000 0.542 139 F N -2.681 117.394 119.950 0.208 0.000 2.640 139 F HA 0.009 4.552 4.527 0.026 0.000 0.285 139 F C 2.317 177.967 175.800 -0.250 0.000 1.031 139 F CA 0.628 58.643 58.000 0.025 0.000 1.240 139 F CB -0.625 38.440 39.000 0.108 0.000 1.011 139 F HN -0.164 nan 8.300 nan 0.000 0.656 140 T N -2.037 112.612 114.554 0.157 0.000 3.072 140 T HA -0.171 4.195 4.350 0.027 0.000 0.266 140 T C 1.527 176.237 174.700 0.017 0.000 1.127 140 T CA 1.484 63.659 62.100 0.125 0.000 1.107 140 T CB -1.081 67.973 68.868 0.311 0.000 0.910 140 T HN 0.522 nan 8.240 nan 0.000 0.513 141 H N 1.690 120.839 119.070 0.131 0.000 2.422 141 H HA 0.261 4.833 4.556 0.026 0.000 0.298 141 H C 2.224 177.596 175.328 0.074 0.000 1.098 141 H CA 0.972 57.035 56.048 0.025 0.000 1.315 141 H CB -0.904 28.771 29.762 -0.146 0.000 1.382 141 H HN 0.469 nan 8.280 nan 0.000 0.523 142 A N 1.290 123.959 122.820 -0.252 0.000 2.121 142 A HA 0.034 4.370 4.320 0.027 0.000 0.218 142 A C 2.128 179.665 177.584 -0.078 0.000 1.154 142 A CA 1.052 53.067 52.037 -0.036 0.000 0.679 142 A CB -0.592 18.379 19.000 -0.049 0.000 0.795 142 A HN 0.501 nan 8.150 nan 0.000 0.458 143 L N -1.207 119.970 121.223 -0.077 0.000 2.509 143 L HA 0.175 4.531 4.340 0.027 0.000 0.222 143 L C 0.600 177.418 176.870 -0.087 0.000 1.123 143 L CA -0.025 54.779 54.840 -0.060 0.000 0.856 143 L CB -0.243 41.801 42.059 -0.025 0.000 0.985 143 L HN 0.366 nan 8.230 nan 0.000 0.456 144 M N -0.645 118.847 119.600 -0.180 0.000 2.209 144 M HA 0.299 4.795 4.480 0.027 0.000 0.355 144 M C -0.912 175.029 176.300 -0.598 0.000 1.171 144 M CA -0.147 54.991 55.300 -0.270 0.000 1.069 144 M CB 1.329 33.806 32.600 -0.205 0.000 1.622 144 M HN -0.014 nan 8.290 nan 0.000 0.459 145 H N 0.892 119.795 119.070 -0.278 0.000 2.747 145 H HA 0.410 4.981 4.556 0.025 0.000 0.371 145 H C -0.756 174.522 175.328 -0.083 0.000 1.161 145 H CA -0.466 55.476 56.048 -0.177 0.000 1.167 145 H CB 1.470 31.100 29.762 -0.221 0.000 1.732 145 H HN 0.590 nan 8.280 nan 0.000 0.544 146 F N -0.200 120.228 119.950 0.797 0.000 2.682 146 F HA 0.249 4.789 4.527 0.023 0.000 0.308 146 F C 0.364 176.461 175.800 0.496 0.000 1.093 146 F CA -0.017 58.297 58.000 0.523 0.000 1.244 146 F CB 0.835 40.044 39.000 0.349 0.000 1.052 146 F HN 0.446 nan 8.300 nan 0.000 0.573 147 S N -1.429 114.710 115.700 0.733 0.000 2.587 147 S HA 0.390 4.876 4.470 0.027 0.000 0.269 147 S C 0.297 175.176 174.600 0.464 0.000 1.154 147 S CA -0.813 57.729 58.200 0.570 0.000 0.824 147 S CB 0.795 64.275 63.200 0.467 0.000 1.118 147 S HN 0.033 nan 8.310 nan 0.000 0.462 148 L N 0.719 122.161 121.223 0.365 0.000 2.012 148 L HA -0.131 4.225 4.340 0.027 0.000 0.210 148 L C 2.589 179.554 176.870 0.158 0.000 1.073 148 L CA 1.430 56.365 54.840 0.158 0.000 0.748 148 L CB -0.496 41.659 42.059 0.161 0.000 0.891 148 L HN 0.684 nan 8.230 nan 0.000 0.431 149 M N -1.310 118.471 119.600 0.303 0.000 2.117 149 M HA -0.246 4.250 4.480 0.027 0.000 0.262 149 M C 2.224 178.997 176.300 0.788 0.000 1.065 149 M CA 1.659 57.226 55.300 0.444 0.000 1.114 149 M CB -1.388 31.360 32.600 0.247 0.000 1.361 149 M HN 0.401 nan 8.290 nan 0.000 0.408 150 H N -0.190 119.260 119.070 0.633 0.000 2.267 150 H HA -0.164 4.408 4.556 0.028 0.000 0.297 150 H C 2.251 177.785 175.328 0.344 0.000 1.080 150 H CA 1.811 58.210 56.048 0.585 0.000 1.278 150 H CB 0.098 30.176 29.762 0.526 0.000 1.365 150 H HN 0.308 nan 8.280 nan 0.000 0.489 151 I N 0.246 120.788 120.570 -0.046 0.000 2.353 151 I HA -0.213 3.974 4.170 0.027 0.000 0.248 151 I C 2.354 178.300 176.117 -0.284 0.000 1.119 151 I CA 0.626 61.573 61.300 -0.589 0.000 1.417 151 I CB -0.012 37.424 38.000 -0.941 0.000 1.078 151 I HN 0.277 nan 8.210 nan 0.000 0.421 152 L N 0.708 121.855 121.223 -0.126 0.000 1.970 152 L HA -0.225 4.131 4.340 0.027 0.000 0.212 152 L C 2.044 178.836 176.870 -0.129 0.000 1.071 152 L CA 2.234 56.966 54.840 -0.180 0.000 0.751 152 L CB -0.984 40.926 42.059 -0.249 0.000 0.889 152 L HN 0.177 nan 8.230 nan 0.000 0.432 153 F N -0.324 119.766 119.950 0.234 0.000 2.259 153 F HA -0.118 4.422 4.527 0.022 0.000 0.298 153 F C 2.295 178.283 175.800 0.314 0.000 1.088 153 F CA 1.066 59.251 58.000 0.309 0.000 1.358 153 F CB -0.580 38.837 39.000 0.695 0.000 1.040 153 F HN 0.219 nan 8.300 nan 0.000 0.505 154 N N 0.462 119.468 118.700 0.510 0.000 2.084 154 N HA -0.129 4.627 4.740 0.027 0.000 0.190 154 N C 1.946 177.631 175.510 0.292 0.000 1.030 154 N CA 1.184 54.482 53.050 0.414 0.000 0.849 154 N CB -0.566 38.120 38.487 0.332 0.000 1.012 154 N HN 0.236 nan 8.380 nan 0.000 0.423 155 L N 0.204 121.497 121.223 0.117 0.000 2.217 155 L HA -0.008 4.348 4.340 0.027 0.000 0.211 155 L C 2.063 179.086 176.870 0.255 0.000 1.107 155 L CA 0.415 55.344 54.840 0.149 0.000 0.783 155 L CB -0.319 41.709 42.059 -0.052 0.000 0.919 155 L HN 0.152 nan 8.230 nan 0.000 0.442 156 L N -1.423 119.871 121.223 0.119 0.000 2.017 156 L HA -0.214 4.142 4.340 0.027 0.000 0.208 156 L C 2.417 179.356 176.870 0.114 0.000 1.073 156 L CA 1.842 56.733 54.840 0.084 0.000 0.745 156 L CB -0.466 41.454 42.059 -0.231 0.000 0.894 156 L HN 0.306 nan 8.230 nan 0.000 0.432 157 W N -0.910 120.474 121.300 0.141 0.000 2.381 157 W HA -0.236 4.439 4.660 0.024 0.000 0.301 157 W C 2.537 179.169 176.519 0.189 0.000 1.205 157 W CA 0.535 57.927 57.345 0.079 0.000 1.285 157 W CB -0.458 28.892 29.460 -0.182 0.000 1.133 157 W HN 0.317 nan 8.180 nan 0.000 0.521 158 W N 0.164 121.658 121.300 0.323 0.000 2.335 158 W HA -0.275 4.400 4.660 0.026 0.000 0.311 158 W C 1.973 178.671 176.519 0.299 0.000 1.213 158 W CA 1.763 59.263 57.345 0.259 0.000 1.274 158 W CB -1.329 28.256 29.460 0.207 0.000 1.148 158 W HN 0.102 nan 8.180 nan 0.000 0.498 159 W N 0.993 122.398 121.300 0.174 0.000 2.335 159 W HA -0.292 4.384 4.660 0.026 0.000 0.311 159 W C 2.591 179.104 176.519 -0.011 0.000 1.213 159 W CA 2.582 59.963 57.345 0.059 0.000 1.274 159 W CB -1.636 27.900 29.460 0.127 0.000 1.148 159 W HN 0.107 nan 8.180 nan 0.000 0.498 160 Y N 0.144 120.404 120.300 -0.067 0.000 2.130 160 Y HA -0.141 4.426 4.550 0.027 0.000 0.287 160 Y C 2.430 178.243 175.900 -0.145 0.000 1.124 160 Y CA 2.759 60.711 58.100 -0.246 0.000 1.118 160 Y CB -0.841 37.511 38.460 -0.181 0.000 0.994 160 Y HN -0.100 nan 8.280 nan 0.000 0.497 161 L N -0.923 120.235 121.223 -0.108 0.000 2.068 161 L HA 0.018 4.374 4.340 0.027 0.000 0.204 161 L C 2.713 179.411 176.870 -0.287 0.000 1.076 161 L CA 1.074 55.795 54.840 -0.199 0.000 0.753 161 L CB -1.236 40.856 42.059 0.055 0.000 0.910 161 L HN 0.336 nan 8.230 nan 0.000 0.439 162 G N 0.020 108.576 108.800 -0.406 0.000 2.418 162 G HA2 -0.198 3.778 3.960 0.027 0.000 0.217 162 G HA3 -0.198 3.778 3.960 0.027 0.000 0.217 162 G C 1.616 176.222 174.900 -0.489 0.000 1.158 162 G CA 0.771 45.456 45.100 -0.692 0.000 0.771 162 G HN 0.469 nan 8.290 nan 0.000 0.545 163 G N 1.145 109.715 108.800 -0.383 0.000 2.440 163 G HA2 -0.006 3.971 3.960 0.027 0.000 0.218 163 G HA3 -0.006 3.971 3.960 0.027 0.000 0.218 163 G C 2.046 176.803 174.900 -0.239 0.000 1.154 163 G CA 1.657 46.621 45.100 -0.228 0.000 0.767 163 G HN 0.665 nan 8.290 nan 0.000 0.552 164 A N 0.021 122.645 122.820 -0.327 0.000 1.873 164 A HA 0.101 4.437 4.320 0.027 0.000 0.215 164 A C 2.623 180.092 177.584 -0.191 0.000 1.186 164 A CA 1.820 53.677 52.037 -0.299 0.000 0.616 164 A CB -0.708 18.029 19.000 -0.439 0.000 0.823 164 A HN 0.260 nan 8.150 nan 0.000 0.442 165 V N 0.130 119.931 119.914 -0.187 0.000 2.287 165 V HA -0.295 3.841 4.120 0.027 0.000 0.248 165 V C 2.565 178.589 176.094 -0.117 0.000 1.053 165 V CA 2.462 64.684 62.300 -0.130 0.000 1.027 165 V CB -0.719 30.995 31.823 -0.180 0.000 0.646 165 V HN 0.799 nan 8.190 nan 0.000 0.447 166 E N 0.200 120.317 120.200 -0.139 0.000 2.072 166 E HA -0.274 4.092 4.350 0.027 0.000 0.191 166 E C 2.329 178.895 176.600 -0.057 0.000 0.985 166 E CA 1.572 57.921 56.400 -0.085 0.000 0.801 166 E CB -0.123 29.533 29.700 -0.072 0.000 0.750 166 E HN 0.570 nan 8.360 nan 0.000 0.452 167 K N 0.244 120.601 120.400 -0.071 0.000 2.025 167 K HA -0.147 4.189 4.320 0.027 0.000 0.207 167 K C 2.199 178.774 176.600 -0.041 0.000 1.049 167 K CA 1.366 57.621 56.287 -0.053 0.000 0.933 167 K CB 0.054 32.512 32.500 -0.070 0.000 0.714 167 K HN 0.033 nan 8.250 nan 0.000 0.438 168 R N -0.289 120.182 120.500 -0.048 0.000 2.140 168 R HA 0.104 4.460 4.340 0.027 0.000 0.213 168 R C 1.947 178.243 176.300 -0.007 0.000 1.059 168 R CA 0.705 56.790 56.100 -0.024 0.000 1.000 168 R CB 0.200 30.486 30.300 -0.023 0.000 0.910 168 R HN 0.227 nan 8.270 nan 0.000 0.455 169 L N -1.127 120.089 121.223 -0.012 0.000 2.781 169 L HA 0.361 4.717 4.340 0.027 0.000 0.245 169 L C 0.443 177.308 176.870 -0.008 0.000 1.118 169 L CA -0.051 54.791 54.840 0.003 0.000 0.918 169 L CB 1.043 43.114 42.059 0.020 0.000 1.246 169 L HN 0.264 nan 8.230 nan 0.000 0.526 170 G N -0.465 108.324 108.800 -0.019 0.000 2.617 170 G HA2 -0.175 3.801 3.960 0.027 0.000 0.686 170 G HA3 -0.175 3.801 3.960 0.027 0.000 0.686 170 G C 0.232 175.124 174.900 -0.013 0.000 1.214 170 G CA -0.261 44.832 45.100 -0.011 0.000 0.796 170 G HN -0.113 nan 8.290 nan 0.000 0.654 171 S N 0.319 116.021 115.700 0.004 0.000 2.374 171 S HA -0.109 4.377 4.470 0.027 0.000 0.227 171 S C 2.754 177.367 174.600 0.022 0.000 1.037 171 S CA 2.644 60.856 58.200 0.020 0.000 1.024 171 S CB -0.593 62.630 63.200 0.039 0.000 0.861 171 S HN 1.798 nan 8.310 nan 0.000 0.456 172 G N 1.642 110.452 108.800 0.017 0.000 2.440 172 G HA2 -0.303 3.673 3.960 0.027 0.000 0.218 172 G HA3 -0.303 3.673 3.960 0.027 0.000 0.218 172 G C 1.386 176.291 174.900 0.008 0.000 1.154 172 G CA 1.500 46.611 45.100 0.018 0.000 0.767 172 G HN 0.470 nan 8.290 nan 0.000 0.552 173 K N -0.116 120.275 120.400 -0.015 0.000 2.026 173 K HA -0.018 4.318 4.320 0.027 0.000 0.208 173 K C 2.317 178.873 176.600 -0.074 0.000 1.048 173 K CA 1.093 57.347 56.287 -0.055 0.000 0.929 173 K CB -0.547 31.900 32.500 -0.088 0.000 0.713 173 K HN 0.238 nan 8.250 nan 0.000 0.439 174 L N 0.782 121.971 121.223 -0.057 0.000 2.093 174 L HA -0.006 4.350 4.340 0.027 0.000 0.208 174 L C 1.905 178.821 176.870 0.077 0.000 1.085 174 L CA 1.507 56.325 54.840 -0.036 0.000 0.755 174 L CB -0.352 41.670 42.059 -0.062 0.000 0.904 174 L HN 0.299 nan 8.230 nan 0.000 0.435 175 I N -1.609 119.011 120.570 0.084 0.000 2.163 175 I HA -0.323 3.863 4.170 0.027 0.000 0.243 175 I C 2.291 178.475 176.117 0.111 0.000 1.085 175 I CA 1.467 62.834 61.300 0.112 0.000 1.347 175 I CB -0.382 37.663 38.000 0.075 0.000 1.044 175 I HN 0.079 nan 8.210 nan 0.000 0.408 176 V N 0.882 120.842 119.914 0.076 0.000 2.358 176 V HA -0.248 3.888 4.120 0.027 0.000 0.246 176 V C 2.279 178.438 176.094 0.107 0.000 1.047 176 V CA 1.720 64.071 62.300 0.086 0.000 1.035 176 V CB -0.401 31.458 31.823 0.060 0.000 0.658 176 V HN 0.323 nan 8.190 nan 0.000 0.452 177 I N 0.217 120.828 120.570 0.068 0.000 2.208 177 I HA -0.268 3.918 4.170 0.027 0.000 0.245 177 I C 2.529 178.757 176.117 0.186 0.000 1.097 177 I CA 1.966 63.319 61.300 0.088 0.000 1.363 177 I CB -0.672 37.320 38.000 -0.014 0.000 1.051 177 I HN 0.329 nan 8.210 nan 0.000 0.413 178 T N 1.196 115.885 114.554 0.224 0.000 2.737 178 T HA -0.090 4.276 4.350 0.027 0.000 0.265 178 T C 1.947 176.821 174.700 0.289 0.000 1.038 178 T CA 1.208 63.489 62.100 0.302 0.000 1.144 178 T CB -0.305 68.779 68.868 0.361 0.000 0.866 178 T HN 0.228 nan 8.240 nan 0.000 0.434 179 L N 0.270 121.653 121.223 0.266 0.000 2.017 179 L HA -0.016 4.340 4.340 0.027 0.000 0.208 179 L C 2.495 179.579 176.870 0.356 0.000 1.073 179 L CA 1.242 56.294 54.840 0.353 0.000 0.745 179 L CB -0.591 41.640 42.059 0.287 0.000 0.894 179 L HN 0.256 nan 8.230 nan 0.000 0.432 180 I N -0.285 120.442 120.570 0.263 0.000 2.252 180 I HA -0.259 3.927 4.170 0.027 0.000 0.245 180 I C 2.807 179.067 176.117 0.239 0.000 1.102 180 I CA 1.563 63.000 61.300 0.228 0.000 1.385 180 I CB -0.369 37.738 38.000 0.178 0.000 1.064 180 I HN 0.339 nan 8.210 nan 0.000 0.414 181 S N 1.353 117.205 115.700 0.252 0.000 2.383 181 S HA -0.076 4.410 4.470 0.027 0.000 0.227 181 S C 2.228 177.014 174.600 0.309 0.000 1.026 181 S CA 0.754 59.113 58.200 0.266 0.000 0.981 181 S CB -0.504 62.863 63.200 0.278 0.000 0.818 181 S HN 0.390 nan 8.310 nan 0.000 0.472 182 A N 2.092 125.121 122.820 0.348 0.000 1.898 182 A HA 0.164 4.500 4.320 0.027 0.000 0.216 182 A C 2.317 180.194 177.584 0.489 0.000 1.181 182 A CA 1.333 53.628 52.037 0.430 0.000 0.620 182 A CB -0.860 18.367 19.000 0.379 0.000 0.819 182 A HN 0.519 nan 8.150 nan 0.000 0.442 183 L N -1.292 120.152 121.223 0.369 0.000 2.017 183 L HA -0.161 4.195 4.340 0.027 0.000 0.208 183 L C 2.562 179.635 176.870 0.339 0.000 1.073 183 L CA 1.223 56.262 54.840 0.332 0.000 0.745 183 L CB -0.440 41.720 42.059 0.169 0.000 0.894 183 L HN 0.440 nan 8.230 nan 0.000 0.432 184 L N -0.475 120.899 121.223 0.251 0.000 2.072 184 L HA -0.147 4.209 4.340 0.027 0.000 0.205 184 L C 2.814 179.784 176.870 0.166 0.000 1.079 184 L CA 2.014 56.975 54.840 0.203 0.000 0.752 184 L CB -0.493 41.660 42.059 0.156 0.000 0.906 184 L HN 0.358 nan 8.230 nan 0.000 0.436 185 S N -1.229 114.567 115.700 0.160 0.000 2.383 185 S HA -0.079 4.407 4.470 0.027 0.000 0.227 185 S C 2.125 176.660 174.600 -0.108 0.000 1.026 185 S CA 0.794 59.027 58.200 0.055 0.000 0.981 185 S CB -1.544 61.738 63.200 0.135 0.000 0.818 185 S HN 0.449 nan 8.310 nan 0.000 0.472 186 G N 0.315 109.116 108.800 0.002 0.000 2.418 186 G HA2 -0.202 3.774 3.960 0.027 0.000 0.217 186 G HA3 -0.202 3.774 3.960 0.027 0.000 0.217 186 G C 1.283 175.698 174.900 -0.808 0.000 1.158 186 G CA 0.895 45.803 45.100 -0.320 0.000 0.771 186 G HN 0.591 nan 8.290 nan 0.000 0.545 187 Y N 1.226 121.219 120.300 -0.513 0.000 2.128 187 Y HA -0.145 4.422 4.550 0.028 0.000 0.284 187 Y C 2.793 178.406 175.900 -0.479 0.000 1.154 187 Y CA 1.798 59.587 58.100 -0.518 0.000 1.149 187 Y CB -0.330 38.096 38.460 -0.057 0.000 0.976 187 Y HN 0.037 nan 8.280 nan 0.000 0.505 188 V N 0.483 120.184 119.914 -0.355 0.000 2.427 188 V HA -0.284 3.852 4.120 0.027 0.000 0.248 188 V C 2.334 178.167 176.094 -0.436 0.000 1.051 188 V CA 2.020 64.132 62.300 -0.313 0.000 1.048 188 V CB -0.831 30.967 31.823 -0.041 0.000 0.666 188 V HN 0.399 nan 8.190 nan 0.000 0.456 189 Q N 1.380 120.803 119.800 -0.628 0.000 2.030 189 Q HA -0.289 4.067 4.340 0.027 0.000 0.204 189 Q C 2.206 177.715 176.000 -0.820 0.000 0.986 189 Q CA 2.627 57.944 55.803 -0.809 0.000 0.843 189 Q CB -0.422 27.502 28.738 -1.357 0.000 0.904 189 Q HN 0.839 nan 8.270 nan 0.000 0.420 190 Q N -0.376 118.814 119.800 -1.017 0.000 2.167 190 Q HA -0.131 4.226 4.340 0.027 0.000 0.202 190 Q C 1.789 177.410 176.000 -0.632 0.000 0.970 190 Q CA 1.768 57.102 55.803 -0.781 0.000 0.855 190 Q CB -0.387 27.736 28.738 -1.026 0.000 0.911 190 Q HN 0.176 nan 8.270 nan 0.000 0.438 191 K N 0.392 120.315 120.400 -0.794 0.000 2.057 191 K HA -0.065 4.272 4.320 0.027 0.000 0.207 191 K C 1.290 177.479 176.600 -0.685 0.000 1.049 191 K CA 1.611 57.422 56.287 -0.795 0.000 0.931 191 K CB -0.390 31.475 32.500 -1.059 0.000 0.714 191 K HN 0.393 nan 8.250 nan 0.000 0.440 192 F N -1.084 118.641 119.950 -0.375 0.000 2.530 192 F HA 0.129 4.672 4.527 0.027 0.000 0.292 192 F C 1.469 177.117 175.800 -0.255 0.000 1.109 192 F CA 0.452 58.282 58.000 -0.284 0.000 1.450 192 F CB 0.531 39.360 39.000 -0.285 0.000 1.114 192 F HN -0.105 nan 8.300 nan 0.000 0.560 193 S N -0.938 114.677 115.700 -0.142 0.000 2.787 193 S HA 0.487 4.973 4.470 0.027 0.000 0.255 193 S C 0.452 174.986 174.600 -0.109 0.000 1.051 193 S CA 0.149 58.270 58.200 -0.131 0.000 1.124 193 S CB 0.681 63.778 63.200 -0.172 0.000 1.104 193 S HN 0.482 nan 8.310 nan 0.000 0.623 194 G N 3.074 111.778 108.800 -0.160 0.000 2.756 194 G HA2 -0.124 3.852 3.960 0.027 0.000 0.678 194 G HA3 -0.124 3.852 3.960 0.027 0.000 0.678 194 G C -2.773 172.077 174.900 -0.084 0.000 1.349 194 G CA -0.392 44.648 45.100 -0.100 0.000 0.847 194 G HN 0.050 nan 8.290 nan 0.000 0.548 195 P HA 0.134 nan 4.420 nan 0.000 0.255 195 P C -0.035 177.112 177.300 -0.255 0.000 1.248 195 P CA 0.527 63.520 63.100 -0.178 0.000 0.807 195 P CB 0.057 31.560 31.700 -0.328 0.000 1.150 196 W N 2.504 123.891 121.300 0.144 0.000 2.318 196 W HA 0.432 5.108 4.660 0.028 0.000 0.362 196 W C 0.043 176.622 176.519 0.100 0.000 0.978 196 W CA -0.665 56.697 57.345 0.028 0.000 1.509 196 W CB -0.224 29.203 29.460 -0.054 0.000 1.437 196 W HN -0.093 nan 8.180 nan 0.000 0.361 197 F N 0.767 120.808 119.950 0.151 0.000 2.817 197 F HA 0.947 5.489 4.527 0.025 0.000 0.317 197 F C -0.188 175.830 175.800 0.363 0.000 1.168 197 F CA -1.505 56.554 58.000 0.098 0.000 0.911 197 F CB 0.887 39.873 39.000 -0.023 0.000 1.337 197 F HN 0.283 nan 8.300 nan 0.000 0.464 198 G N -0.776 108.418 108.800 0.656 0.000 2.451 198 G HA2 0.766 4.742 3.960 0.027 0.000 0.292 198 G HA3 0.766 4.742 3.960 0.027 0.000 0.292 198 G C -0.756 174.458 174.900 0.524 0.000 1.427 198 G CA -0.050 45.381 45.100 0.551 0.000 0.792 198 G HN 2.485 nan 8.290 nan 0.000 0.498 199 G N -1.786 107.101 108.800 0.146 0.000 2.479 199 G HA2 0.157 4.133 3.960 0.027 0.000 0.686 199 G HA3 0.157 4.133 3.960 0.027 0.000 0.686 199 G C 0.209 175.201 174.900 0.153 0.000 1.295 199 G CA -0.180 44.775 45.100 -0.241 0.000 0.922 199 G HN 1.292 nan 8.290 nan 0.000 0.582 200 L N 1.211 122.596 121.223 0.270 0.000 2.611 200 L HA 0.123 4.479 4.340 0.027 0.000 0.229 200 L C 2.775 179.939 176.870 0.490 0.000 1.137 200 L CA 0.988 56.039 54.840 0.353 0.000 0.901 200 L CB -0.096 42.134 42.059 0.285 0.000 1.098 200 L HN 0.788 nan 8.230 nan 0.000 0.456 201 S N -0.790 115.275 115.700 0.608 0.000 2.399 201 S HA -0.124 4.362 4.470 0.027 0.000 0.231 201 S C 2.044 177.069 174.600 0.707 0.000 1.022 201 S CA 1.030 59.676 58.200 0.743 0.000 0.983 201 S CB -0.614 63.033 63.200 0.746 0.000 0.803 201 S HN 0.440 nan 8.310 nan 0.000 0.480 202 G N 1.316 110.480 108.800 0.607 0.000 2.408 202 G HA2 -0.077 3.899 3.960 0.027 0.000 0.217 202 G HA3 -0.077 3.899 3.960 0.027 0.000 0.217 202 G C 1.414 176.593 174.900 0.464 0.000 1.150 202 G CA 0.885 46.297 45.100 0.520 0.000 0.776 202 G HN 0.478 nan 8.290 nan 0.000 0.542 203 V N 0.525 120.701 119.914 0.437 0.000 2.358 203 V HA -0.146 3.990 4.120 0.027 0.000 0.246 203 V C 3.004 179.343 176.094 0.408 0.000 1.047 203 V CA 1.317 63.862 62.300 0.407 0.000 1.035 203 V CB -0.226 31.836 31.823 0.399 0.000 0.658 203 V HN 0.241 nan 8.190 nan 0.000 0.452 204 V N -1.152 119.012 119.914 0.416 0.000 2.343 204 V HA -0.285 3.851 4.120 0.027 0.000 0.247 204 V C 2.189 178.380 176.094 0.161 0.000 1.051 204 V CA 2.058 64.507 62.300 0.247 0.000 1.036 204 V CB -0.783 31.093 31.823 0.089 0.000 0.654 204 V HN 0.514 nan 8.190 nan 0.000 0.451 205 Y N 0.633 121.060 120.300 0.212 0.000 2.165 205 Y HA -0.248 4.317 4.550 0.025 0.000 0.286 205 Y C 2.518 178.520 175.900 0.170 0.000 1.155 205 Y CA 1.702 59.911 58.100 0.181 0.000 1.164 205 Y CB -0.762 37.824 38.460 0.209 0.000 0.978 205 Y HN 0.202 nan 8.280 nan 0.000 0.513 206 A N -0.173 122.867 122.820 0.367 0.000 1.902 206 A HA -0.173 4.163 4.320 0.027 0.000 0.217 206 A C 2.247 179.992 177.584 0.268 0.000 1.181 206 A CA 1.689 53.907 52.037 0.301 0.000 0.623 206 A CB -1.080 18.092 19.000 0.286 0.000 0.818 206 A HN 0.479 nan 8.150 nan 0.000 0.443 207 L N -1.269 120.089 121.223 0.225 0.000 2.093 207 L HA -0.193 4.163 4.340 0.027 0.000 0.208 207 L C 2.875 179.845 176.870 0.166 0.000 1.085 207 L CA 1.352 56.300 54.840 0.181 0.000 0.755 207 L CB -0.439 41.700 42.059 0.133 0.000 0.904 207 L HN 0.433 nan 8.230 nan 0.000 0.435 208 M N -0.692 118.951 119.600 0.071 0.000 2.067 208 M HA -0.153 4.343 4.480 0.027 0.000 0.260 208 M C 2.344 178.738 176.300 0.158 0.000 1.069 208 M CA 2.066 57.372 55.300 0.009 0.000 1.117 208 M CB -0.943 31.530 32.600 -0.212 0.000 1.334 208 M HN 0.353 nan 8.290 nan 0.000 0.407 209 G N -1.021 107.899 108.800 0.200 0.000 2.418 209 G HA2 -0.275 3.701 3.960 0.027 0.000 0.217 209 G HA3 -0.275 3.701 3.960 0.027 0.000 0.217 209 G C 1.355 176.446 174.900 0.319 0.000 1.158 209 G CA 0.784 46.057 45.100 0.288 0.000 0.771 209 G HN 0.444 nan 8.290 nan 0.000 0.545 210 Y N 0.988 121.399 120.300 0.185 0.000 2.114 210 Y HA -0.129 4.437 4.550 0.026 0.000 0.284 210 Y C 2.902 178.875 175.900 0.122 0.000 1.143 210 Y CA 1.856 60.042 58.100 0.144 0.000 1.135 210 Y CB -0.318 38.208 38.460 0.110 0.000 0.980 210 Y HN 0.033 nan 8.280 nan 0.000 0.499 211 V N -0.676 119.401 119.914 0.273 0.000 2.358 211 V HA -0.286 3.850 4.120 0.027 0.000 0.246 211 V C 2.015 178.178 176.094 0.115 0.000 1.047 211 V CA 1.961 64.359 62.300 0.164 0.000 1.035 211 V CB -1.007 30.910 31.823 0.156 0.000 0.658 211 V HN 0.731 nan 8.190 nan 0.000 0.452 212 W N 0.452 121.764 121.300 0.020 0.000 2.354 212 W HA -0.197 4.480 4.660 0.029 0.000 0.315 212 W C 2.139 178.656 176.519 -0.002 0.000 1.206 212 W CA 1.808 59.169 57.345 0.027 0.000 1.290 212 W CB -0.479 28.997 29.460 0.026 0.000 1.152 212 W HN 0.207 nan 8.180 nan 0.000 0.489 213 L N 1.549 122.682 121.223 -0.151 0.000 2.093 213 L HA -0.074 4.282 4.340 0.027 0.000 0.208 213 L C 2.598 179.228 176.870 -0.400 0.000 1.085 213 L CA 2.230 56.801 54.840 -0.449 0.000 0.755 213 L CB -1.170 40.834 42.059 -0.090 0.000 0.904 213 L HN -0.013 nan 8.230 nan 0.000 0.435 214 R N -0.218 120.060 120.500 -0.370 0.000 2.081 214 R HA -0.080 4.276 4.340 0.027 0.000 0.235 214 R C 2.162 178.326 176.300 -0.226 0.000 1.131 214 R CA 1.646 57.536 56.100 -0.350 0.000 0.960 214 R CB -1.176 28.838 30.300 -0.476 0.000 0.856 214 R HN 0.448 nan 8.270 nan 0.000 0.436 215 G N -0.736 107.953 108.800 -0.185 0.000 2.448 215 G HA2 -0.230 3.746 3.960 0.027 0.000 0.218 215 G HA3 -0.230 3.746 3.960 0.027 0.000 0.218 215 G C 1.392 176.173 174.900 -0.200 0.000 1.135 215 G CA 0.687 45.734 45.100 -0.088 0.000 0.784 215 G HN 0.408 nan 8.290 nan 0.000 0.543 216 E N 0.084 120.050 120.200 -0.390 0.000 2.230 216 E HA 0.108 4.474 4.350 0.027 0.000 0.192 216 E C 2.498 178.932 176.600 -0.277 0.000 0.987 216 E CA 0.519 56.671 56.400 -0.413 0.000 0.841 216 E CB 0.033 29.267 29.700 -0.776 0.000 0.783 216 E HN 0.356 nan 8.360 nan 0.000 0.481 217 R N -0.810 119.537 120.500 -0.255 0.000 2.307 217 R HA 0.138 4.494 4.340 0.027 0.000 0.200 217 R C -0.072 176.145 176.300 -0.138 0.000 0.893 217 R CA 0.581 56.577 56.100 -0.173 0.000 1.042 217 R CB 0.726 30.931 30.300 -0.158 0.000 1.059 217 R HN -0.057 nan 8.270 nan 0.000 0.530 218 D N -0.367 119.951 120.400 -0.138 0.000 3.118 218 D HA 0.152 4.808 4.640 0.027 0.000 0.286 218 D C -2.226 174.026 176.300 -0.079 0.000 1.255 218 D CA -1.800 52.138 54.000 -0.103 0.000 0.748 218 D CB 1.033 41.770 40.800 -0.105 0.000 1.332 218 D HN -0.197 nan 8.370 nan 0.000 0.575 219 P HA -0.147 nan 4.420 nan 0.000 0.216 219 P C 1.446 178.722 177.300 -0.041 0.000 1.150 219 P CA 1.691 64.747 63.100 -0.073 0.000 0.843 219 P CB 0.175 31.815 31.700 -0.100 0.000 0.787 220 Q N 0.045 119.821 119.800 -0.040 0.000 2.541 220 Q HA -0.063 4.293 4.340 0.027 0.000 0.215 220 Q C 1.950 177.945 176.000 -0.007 0.000 0.977 220 Q CA 1.568 57.357 55.803 -0.025 0.000 0.934 220 Q CB -1.644 27.076 28.738 -0.029 0.000 0.988 220 Q HN 0.488 nan 8.270 nan 0.000 0.521 221 S N -2.602 113.097 115.700 -0.001 0.000 2.470 221 S HA 0.345 4.831 4.470 0.027 0.000 0.225 221 S C 2.052 176.676 174.600 0.040 0.000 1.006 221 S CA 1.062 59.271 58.200 0.014 0.000 0.934 221 S CB 0.047 63.251 63.200 0.006 0.000 0.778 221 S HN 1.741 nan 8.310 nan 0.000 0.517 222 G N 0.783 109.625 108.800 0.069 0.000 2.199 222 G HA2 -0.194 3.782 3.960 0.027 0.000 0.254 222 G HA3 -0.194 3.782 3.960 0.027 0.000 0.254 222 G C 0.006 175.003 174.900 0.161 0.000 0.982 222 G CA 0.223 45.392 45.100 0.115 0.000 0.632 222 G HN 0.500 nan 8.290 nan 0.000 0.529 223 I N 1.275 121.919 120.570 0.124 0.000 2.336 223 I HA 0.650 4.836 4.170 0.027 0.000 0.292 223 I C 0.228 176.438 176.117 0.155 0.000 0.991 223 I CA -0.830 60.507 61.300 0.063 0.000 1.227 223 I CB 0.566 38.598 38.000 0.053 0.000 1.366 223 I HN 0.395 nan 8.210 nan 0.000 0.466 224 Y N 5.311 125.609 120.300 -0.004 0.000 2.677 224 Y HA 0.562 5.128 4.550 0.027 0.000 0.334 224 Y C -1.895 174.062 175.900 0.095 0.000 1.196 224 Y CA -1.443 56.665 58.100 0.013 0.000 1.059 224 Y CB 1.040 39.499 38.460 -0.002 0.000 1.315 224 Y HN 0.248 nan 8.280 nan 0.000 0.455 225 L N 3.421 124.804 121.223 0.267 0.000 2.262 225 L HA 0.445 4.801 4.340 0.027 0.000 0.288 225 L C 0.108 177.217 176.870 0.398 0.000 1.035 225 L CA -0.349 54.666 54.840 0.292 0.000 0.820 225 L CB 1.013 43.293 42.059 0.369 0.000 1.204 225 L HN 0.838 nan 8.230 nan 0.000 0.424 226 Q N 2.964 122.975 119.800 0.352 0.000 2.326 226 Q HA -0.053 4.303 4.340 0.027 0.000 0.314 226 Q C 1.213 177.383 176.000 0.283 0.000 1.091 226 Q CA 0.807 56.833 55.803 0.372 0.000 0.974 226 Q CB 0.691 29.599 28.738 0.282 0.000 1.220 226 Q HN 0.660 nan 8.270 nan 0.000 0.398 227 R N 2.568 123.208 120.500 0.233 0.000 2.133 227 R HA -0.255 4.101 4.340 0.027 0.000 0.245 227 R C 1.872 178.262 176.300 0.150 0.000 1.137 227 R CA 1.861 58.064 56.100 0.170 0.000 0.947 227 R CB -0.796 29.578 30.300 0.124 0.000 0.865 227 R HN 0.959 nan 8.270 nan 0.000 0.437 228 G N 0.605 109.506 108.800 0.168 0.000 2.440 228 G HA2 -0.236 3.740 3.960 0.027 0.000 0.218 228 G HA3 -0.236 3.740 3.960 0.027 0.000 0.218 228 G C 1.406 176.486 174.900 0.300 0.000 1.154 228 G CA 0.580 45.804 45.100 0.207 0.000 0.767 228 G HN 0.191 nan 8.290 nan 0.000 0.552 229 L N 0.078 121.477 121.223 0.293 0.000 2.291 229 L HA 0.120 4.476 4.340 0.027 0.000 0.214 229 L C 2.732 179.798 176.870 0.327 0.000 1.120 229 L CA 0.116 55.183 54.840 0.377 0.000 0.799 229 L CB -0.243 41.987 42.059 0.285 0.000 0.925 229 L HN 0.206 nan 8.230 nan 0.000 0.446 230 I N -0.197 120.491 120.570 0.198 0.000 2.208 230 I HA -0.317 3.869 4.170 0.027 0.000 0.245 230 I C 2.398 178.514 176.117 -0.001 0.000 1.097 230 I CA 1.131 62.478 61.300 0.078 0.000 1.363 230 I CB -0.180 37.859 38.000 0.065 0.000 1.051 230 I HN 0.190 nan 8.210 nan 0.000 0.413 231 I N 0.417 120.950 120.570 -0.062 0.000 2.179 231 I HA -0.280 3.906 4.170 0.027 0.000 0.242 231 I C 2.451 178.394 176.117 -0.289 0.000 1.088 231 I CA 2.092 63.230 61.300 -0.271 0.000 1.357 231 I CB -1.211 36.480 38.000 -0.515 0.000 1.051 231 I HN 0.149 nan 8.210 nan 0.000 0.409 232 F N 0.907 120.970 119.950 0.188 0.000 2.367 232 F HA 0.038 4.579 4.527 0.025 0.000 0.298 232 F C 2.553 178.611 175.800 0.430 0.000 1.094 232 F CA 0.800 58.976 58.000 0.293 0.000 1.409 232 F CB -0.674 38.495 39.000 0.280 0.000 1.064 232 F HN -0.022 nan 8.300 nan 0.000 0.528 233 A N 0.554 123.614 122.820 0.400 0.000 1.902 233 A HA -0.137 4.199 4.320 0.027 0.000 0.217 233 A C 2.184 179.783 177.584 0.026 0.000 1.181 233 A CA 1.405 53.403 52.037 -0.064 0.000 0.623 233 A CB -1.037 17.749 19.000 -0.357 0.000 0.818 233 A HN 0.391 nan 8.150 nan 0.000 0.443 234 L N -0.602 120.622 121.223 0.001 0.000 2.093 234 L HA -0.152 4.204 4.340 0.027 0.000 0.208 234 L C 2.437 179.344 176.870 0.061 0.000 1.085 234 L CA 1.040 55.864 54.840 -0.026 0.000 0.755 234 L CB -0.441 41.567 42.059 -0.086 0.000 0.904 234 L HN 0.386 nan 8.230 nan 0.000 0.435 235 I N -1.513 119.131 120.570 0.123 0.000 2.252 235 I HA -0.312 3.874 4.170 0.027 0.000 0.245 235 I C 2.376 178.648 176.117 0.258 0.000 1.102 235 I CA 1.500 62.903 61.300 0.172 0.000 1.385 235 I CB -0.326 37.794 38.000 0.200 0.000 1.064 235 I HN 0.418 nan 8.210 nan 0.000 0.414 236 W N 1.882 123.273 121.300 0.151 0.000 2.358 236 W HA -0.177 4.500 4.660 0.028 0.000 0.303 236 W C 2.243 178.804 176.519 0.070 0.000 1.208 236 W CA 1.529 58.972 57.345 0.163 0.000 1.274 236 W CB -0.150 29.478 29.460 0.280 0.000 1.138 236 W HN -0.020 nan 8.180 nan 0.000 0.515 237 I N -0.314 120.333 120.570 0.128 0.000 2.179 237 I HA -0.333 3.853 4.170 0.027 0.000 0.242 237 I C 2.210 178.370 176.117 0.072 0.000 1.088 237 I CA 1.453 62.736 61.300 -0.028 0.000 1.357 237 I CB -1.110 36.877 38.000 -0.022 0.000 1.051 237 I HN -0.200 nan 8.210 nan 0.000 0.409 238 V N 1.194 121.181 119.914 0.121 0.000 2.332 238 V HA -0.336 3.800 4.120 0.027 0.000 0.248 238 V C 2.742 179.017 176.094 0.301 0.000 1.055 238 V CA 2.015 64.472 62.300 0.261 0.000 1.038 238 V CB -1.061 30.898 31.823 0.227 0.000 0.651 238 V HN 0.517 nan 8.190 nan 0.000 0.450 239 A N 0.404 123.324 122.820 0.168 0.000 1.908 239 A HA -0.153 4.183 4.320 0.027 0.000 0.218 239 A C 2.407 180.054 177.584 0.106 0.000 1.181 239 A CA 2.206 54.346 52.037 0.172 0.000 0.627 239 A CB -1.176 17.951 19.000 0.211 0.000 0.818 239 A HN 0.544 nan 8.150 nan 0.000 0.445 240 G N -2.190 106.561 108.800 -0.081 0.000 2.396 240 G HA2 -0.211 3.765 3.960 0.027 0.000 0.214 240 G HA3 -0.211 3.765 3.960 0.027 0.000 0.214 240 G C 1.494 176.379 174.900 -0.025 0.000 1.166 240 G CA 0.721 45.730 45.100 -0.151 0.000 0.793 240 G HN 0.613 nan 8.290 nan 0.000 0.533 241 W N 0.831 122.037 121.300 -0.156 0.000 2.338 241 W HA 0.013 4.687 4.660 0.025 0.000 0.304 241 W C 0.888 177.126 176.519 -0.468 0.000 1.212 241 W CA 0.714 57.858 57.345 -0.335 0.000 1.264 241 W CB -0.191 28.989 29.460 -0.466 0.000 1.142 241 W HN 0.232 nan 8.180 nan 0.000 0.512 242 F N 1.390 121.457 119.950 0.194 0.000 2.639 242 F HA 0.109 4.650 4.527 0.023 0.000 0.300 242 F C 0.241 176.060 175.800 0.032 0.000 1.109 242 F CA 0.180 58.245 58.000 0.108 0.000 1.335 242 F CB -0.436 38.648 39.000 0.140 0.000 1.014 242 F HN -0.247 nan 8.300 nan 0.000 0.537 243 D N 0.383 120.841 120.400 0.097 0.000 2.870 243 D HA -0.204 4.452 4.640 0.027 0.000 0.228 243 D C 1.091 177.459 176.300 0.112 0.000 1.147 243 D CA 0.640 54.673 54.000 0.055 0.000 0.757 243 D CB -1.437 39.372 40.800 0.014 0.000 1.091 243 D HN 0.360 nan 8.370 nan 0.000 0.429 244 L N -1.268 120.054 121.223 0.165 0.000 2.446 244 L HA 0.094 4.450 4.340 0.027 0.000 0.219 244 L C 0.716 177.716 176.870 0.217 0.000 1.116 244 L CA 0.488 55.426 54.840 0.163 0.000 0.844 244 L CB 0.110 42.266 42.059 0.162 0.000 0.970 244 L HN 0.064 nan 8.230 nan 0.000 0.457 245 F N 0.707 120.664 119.950 0.013 0.000 2.689 245 F HA 0.569 5.114 4.527 0.030 0.000 0.332 245 F C 0.044 175.836 175.800 -0.014 0.000 1.209 245 F CA -1.768 56.234 58.000 0.004 0.000 1.028 245 F CB 0.964 39.943 39.000 -0.035 0.000 1.291 245 F HN -0.190 nan 8.300 nan 0.000 0.500 246 G N 6.212 115.198 108.800 0.309 0.000 2.349 246 G HA2 0.427 4.403 3.960 0.027 0.000 0.281 246 G HA3 0.427 4.403 3.960 0.027 0.000 0.281 246 G C 0.112 174.855 174.900 -0.261 0.000 1.182 246 G CA -0.481 44.620 45.100 0.002 0.000 0.899 246 G HN 0.670 nan 8.290 nan 0.000 0.455 247 M N 2.541 121.923 119.600 -0.364 0.000 2.347 247 M HA 0.155 4.651 4.480 0.027 0.000 0.302 247 M C 1.660 177.793 176.300 -0.277 0.000 1.051 247 M CA 0.143 55.171 55.300 -0.454 0.000 0.988 247 M CB 0.491 32.959 32.600 -0.220 0.000 1.475 247 M HN 0.740 nan 8.290 nan 0.000 0.530 248 S N 0.846 116.415 115.700 -0.219 0.000 1.703 248 S HA -0.198 4.288 4.470 0.027 0.000 0.232 248 S C 0.404 174.949 174.600 -0.091 0.000 0.865 248 S CA 1.376 59.517 58.200 -0.099 0.000 1.462 248 S CB -0.850 62.430 63.200 0.134 0.000 1.879 248 S HN 0.596 nan 8.310 nan 0.000 0.532 249 M N 2.153 121.694 119.600 -0.100 0.000 2.288 249 M HA 0.668 5.164 4.480 0.027 0.000 0.334 249 M C 0.471 176.444 176.300 -0.546 0.000 1.150 249 M CA 0.275 55.365 55.300 -0.349 0.000 1.118 249 M CB 1.281 33.619 32.600 -0.437 0.000 1.501 249 M HN 0.514 nan 8.290 nan 0.000 0.462 250 A N 1.498 123.959 122.820 -0.598 0.000 2.257 250 A HA 0.347 4.683 4.320 0.027 0.000 0.289 250 A C 0.666 177.821 177.584 -0.715 0.000 1.095 250 A CA -0.703 50.989 52.037 -0.576 0.000 0.836 250 A CB 0.335 19.052 19.000 -0.470 0.000 1.111 250 A HN 0.911 nan 8.150 nan 0.000 0.497 251 N N 0.736 119.011 118.700 -0.709 0.000 2.120 251 N HA -0.130 4.626 4.740 0.027 0.000 0.188 251 N C 1.789 176.955 175.510 -0.573 0.000 1.024 251 N CA 1.871 54.422 53.050 -0.831 0.000 0.852 251 N CB -0.590 36.992 38.487 -1.509 0.000 1.003 251 N HN 0.772 nan 8.380 nan 0.000 0.424 252 G N 0.443 108.928 108.800 -0.526 0.000 2.422 252 G HA2 -0.156 3.820 3.960 0.027 0.000 0.218 252 G HA3 -0.156 3.820 3.960 0.027 0.000 0.218 252 G C 1.644 176.384 174.900 -0.266 0.000 1.146 252 G CA 1.117 45.996 45.100 -0.369 0.000 0.769 252 G HN 0.456 nan 8.290 nan 0.000 0.547 253 A N 0.405 123.012 122.820 -0.355 0.000 1.902 253 A HA -0.046 4.291 4.320 0.027 0.000 0.217 253 A C 2.045 179.487 177.584 -0.237 0.000 1.181 253 A CA 1.766 53.616 52.037 -0.311 0.000 0.623 253 A CB -0.721 18.004 19.000 -0.458 0.000 0.818 253 A HN 0.577 nan 8.150 nan 0.000 0.443 254 H N -0.845 118.008 119.070 -0.361 0.000 2.389 254 H HA 0.012 4.583 4.556 0.025 0.000 0.299 254 H C 1.942 177.015 175.328 -0.425 0.000 1.081 254 H CA 1.177 56.855 56.048 -0.617 0.000 1.345 254 H CB -0.086 28.972 29.762 -1.174 0.000 1.393 254 H HN 0.436 nan 8.280 nan 0.000 0.520 255 I N 0.626 121.139 120.570 -0.095 0.000 2.286 255 I HA -0.270 3.916 4.170 0.027 0.000 0.248 255 I C 2.709 178.859 176.117 0.056 0.000 1.115 255 I CA 0.805 62.126 61.300 0.036 0.000 1.392 255 I CB -0.227 37.807 38.000 0.057 0.000 1.065 255 I HN 0.321 nan 8.210 nan 0.000 0.418 256 A N 0.850 123.686 122.820 0.027 0.000 1.902 256 A HA -0.121 4.215 4.320 0.027 0.000 0.217 256 A C 2.443 180.099 177.584 0.120 0.000 1.181 256 A CA 1.866 53.945 52.037 0.070 0.000 0.623 256 A CB -1.393 17.642 19.000 0.058 0.000 0.818 256 A HN 0.452 nan 8.150 nan 0.000 0.443 257 G N -0.139 108.743 108.800 0.137 0.000 2.421 257 G HA2 -0.161 3.815 3.960 0.027 0.000 0.216 257 G HA3 -0.161 3.815 3.960 0.027 0.000 0.216 257 G C 1.492 176.545 174.900 0.254 0.000 1.171 257 G CA 1.207 46.440 45.100 0.221 0.000 0.775 257 G HN 0.499 nan 8.290 nan 0.000 0.543 258 L N 1.513 122.893 121.223 0.263 0.000 2.042 258 L HA 0.055 4.411 4.340 0.027 0.000 0.210 258 L C 3.057 180.059 176.870 0.220 0.000 1.076 258 L CA 2.260 57.273 54.840 0.288 0.000 0.749 258 L CB -0.770 41.474 42.059 0.308 0.000 0.893 258 L HN 0.245 nan 8.230 nan 0.000 0.432 259 A N -1.227 121.697 122.820 0.173 0.000 1.940 259 A HA -0.163 4.173 4.320 0.027 0.000 0.219 259 A C 2.280 179.959 177.584 0.159 0.000 1.176 259 A CA 2.023 54.145 52.037 0.142 0.000 0.631 259 A CB -1.130 17.933 19.000 0.106 0.000 0.814 259 A HN 0.327 nan 8.150 nan 0.000 0.446 260 V N -0.160 119.859 119.914 0.176 0.000 2.295 260 V HA -0.199 3.938 4.120 0.027 0.000 0.246 260 V C 2.821 179.051 176.094 0.227 0.000 1.049 260 V CA 2.068 64.481 62.300 0.187 0.000 1.024 260 V CB -1.432 30.506 31.823 0.191 0.000 0.648 260 V HN 0.616 nan 8.190 nan 0.000 0.447 261 G N -0.457 108.498 108.800 0.259 0.000 2.418 261 G HA2 -0.190 3.786 3.960 0.027 0.000 0.217 261 G HA3 -0.190 3.786 3.960 0.027 0.000 0.217 261 G C 1.593 176.696 174.900 0.338 0.000 1.158 261 G CA 0.883 46.183 45.100 0.332 0.000 0.771 261 G HN 0.456 nan 8.290 nan 0.000 0.545 262 L N 0.632 122.011 121.223 0.261 0.000 2.046 262 L HA -0.051 4.305 4.340 0.027 0.000 0.208 262 L C 3.428 180.429 176.870 0.219 0.000 1.077 262 L CA 1.029 56.004 54.840 0.224 0.000 0.747 262 L CB -0.445 41.730 42.059 0.193 0.000 0.896 262 L HN 0.306 nan 8.230 nan 0.000 0.432 263 A N -0.082 122.859 122.820 0.202 0.000 1.877 263 A HA -0.236 4.100 4.320 0.027 0.000 0.216 263 A C 2.302 180.055 177.584 0.283 0.000 1.186 263 A CA 1.850 54.011 52.037 0.208 0.000 0.620 263 A CB -0.498 18.594 19.000 0.153 0.000 0.822 263 A HN 0.346 nan 8.150 nan 0.000 0.443 264 M N -0.625 119.150 119.600 0.292 0.000 2.175 264 M HA -0.120 4.376 4.480 0.027 0.000 0.264 264 M C 2.485 179.010 176.300 0.375 0.000 1.063 264 M CA 1.326 56.826 55.300 0.334 0.000 1.119 264 M CB -0.384 32.417 32.600 0.336 0.000 1.377 264 M HN 0.486 nan 8.290 nan 0.000 0.415 265 A N -0.015 122.971 122.820 0.276 0.000 1.930 265 A HA -0.171 4.165 4.320 0.027 0.000 0.217 265 A C 1.979 179.566 177.584 0.004 0.000 1.175 265 A CA 1.184 53.135 52.037 -0.144 0.000 0.627 265 A CB -0.884 17.883 19.000 -0.389 0.000 0.815 265 A HN 0.516 nan 8.150 nan 0.000 0.443 266 F N 0.598 120.542 119.950 -0.010 0.000 2.102 266 F HA -0.143 4.400 4.527 0.027 0.000 0.298 266 F C 2.217 178.025 175.800 0.013 0.000 1.105 266 F CA 1.967 59.965 58.000 -0.004 0.000 1.239 266 F CB -0.358 38.658 39.000 0.026 0.000 0.991 266 F HN 0.022 nan 8.300 nan 0.000 0.474 267 V N 0.628 120.600 119.914 0.095 0.000 2.343 267 V HA -0.305 3.831 4.120 0.027 0.000 0.247 267 V C 1.953 178.012 176.094 -0.058 0.000 1.051 267 V CA 2.335 64.633 62.300 -0.004 0.000 1.036 267 V CB -0.697 31.203 31.823 0.127 0.000 0.654 267 V HN 0.298 nan 8.190 nan 0.000 0.451 268 D N -0.369 120.039 120.400 0.013 0.000 2.219 268 D HA -0.081 4.575 4.640 0.027 0.000 0.205 268 D C 2.370 178.630 176.300 -0.067 0.000 0.970 268 D CA 1.278 55.286 54.000 0.015 0.000 0.851 268 D CB -0.096 40.774 40.800 0.117 0.000 0.943 268 D HN 0.376 nan 8.370 nan 0.000 0.488 269 S N -0.074 115.542 115.700 -0.140 0.000 2.436 269 S HA 0.061 4.547 4.470 0.027 0.000 0.228 269 S C 2.077 176.560 174.600 -0.196 0.000 1.014 269 S CA 0.159 58.258 58.200 -0.168 0.000 0.950 269 S CB 0.193 63.278 63.200 -0.192 0.000 0.784 269 S HN 0.223 nan 8.310 nan 0.000 0.504 270 L N 1.177 122.237 121.223 -0.272 0.000 2.007 270 L HA -0.027 4.330 4.340 0.027 0.000 0.205 270 L C 1.423 178.212 176.870 -0.136 0.000 1.073 270 L CA 0.649 55.341 54.840 -0.246 0.000 0.744 270 L CB -0.793 41.074 42.059 -0.320 0.000 0.898 270 L HN 0.273 nan 8.230 nan 0.000 0.435 271 N N 0.000 118.637 118.700 -0.104 0.000 1.763 271 N HA 0.000 4.756 4.740 0.027 0.000 0.220 271 N CA 0.000 53.016 53.050 -0.057 0.000 0.885 271 N CB 0.000 38.469 38.487 -0.030 0.000 1.341 271 N HN 0.000 nan 8.380 nan 0.000 0.667