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 1jyf_1_A DATA FIRST_RESID 62 DATA SEQUENCE LLIGVATSSL ALHAPSQIVA AIKSRADQLG ASVVVSMVER SGVEACKTAV DATA SEQUENCE HNLLAQRVSG LIINYPLDDQ DAIAVEAACT NVPALFLDVS DQTPINSIIF DATA SEQUENCE SHEDGTRLGV EHLVALGHQQ IALLAGPLSS VSARLRLAGW HKYLTRNQIQ DATA SEQUENCE PIAEREGDWS AMSGFQQTMQ MLNEGIVPTA MLVANDQMAL GAMRAITESG DATA SEQUENCE LRVGADISVV GYDDTEDSSC YIPPLTTIKQ DFRLLGQTSV DRLLQLSQGQ DATA SEQUENCE AVKGNQLLPV SLVKRKTTLA PN 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 L HA 0.000 nan 4.340 nan 0.000 0.249 62 L C 0.000 176.869 176.870 -0.002 0.000 1.165 62 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 62 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 63 L N 3.807 125.029 121.223 -0.002 0.000 2.301 63 L HA 0.745 5.085 4.340 -0.000 0.000 0.278 63 L C -0.053 176.814 176.870 -0.005 0.000 1.022 63 L CA -0.775 54.062 54.840 -0.004 0.000 0.854 63 L CB 0.612 42.669 42.059 -0.004 0.000 1.226 63 L HN 0.256 nan 8.230 nan 0.000 0.429 64 I N 1.038 121.605 120.570 -0.006 0.000 2.713 64 I HA 0.866 5.036 4.170 -0.000 0.000 0.300 64 I C 0.299 176.408 176.117 -0.013 0.000 1.009 64 I CA -0.465 60.830 61.300 -0.009 0.000 1.305 64 I CB 1.578 39.573 38.000 -0.008 0.000 1.430 64 I HN 0.667 nan 8.210 nan 0.000 0.546 65 G N 4.504 113.292 108.800 -0.020 0.000 2.626 65 G HA2 0.566 4.526 3.960 -0.000 0.000 0.304 65 G HA3 0.566 4.526 3.960 -0.000 0.000 0.304 65 G C -1.072 173.805 174.900 -0.038 0.000 1.385 65 G CA -0.444 44.640 45.100 -0.026 0.000 0.957 65 G HN 0.517 nan 8.290 nan 0.000 0.504 66 V N 1.652 121.544 119.914 -0.036 0.000 2.398 66 V HA 0.686 4.806 4.120 -0.000 0.000 0.286 66 V C 0.453 176.517 176.094 -0.050 0.000 1.026 66 V CA -0.745 61.530 62.300 -0.041 0.000 0.868 66 V CB 1.436 33.245 31.823 -0.025 0.000 0.982 66 V HN 0.990 nan 8.190 nan 0.000 0.443 67 A N 3.609 126.388 122.820 -0.069 0.000 2.273 67 A HA 0.722 5.042 4.320 -0.000 0.000 0.320 67 A C 0.021 177.578 177.584 -0.044 0.000 1.358 67 A CA -0.281 51.707 52.037 -0.081 0.000 0.910 67 A CB 1.069 19.994 19.000 -0.126 0.000 1.159 67 A HN 0.762 nan 8.150 nan 0.000 0.526 68 T N 0.947 115.487 114.554 -0.023 0.000 2.841 68 T HA 0.662 5.012 4.350 -0.000 0.000 0.276 68 T C 0.392 175.133 174.700 0.068 0.000 1.003 68 T CA -0.266 61.854 62.100 0.033 0.000 0.995 68 T CB 1.107 69.983 68.868 0.013 0.000 1.260 68 T HN 0.529 nan 8.240 nan 0.000 0.581 69 S N 0.944 116.718 115.700 0.125 0.000 2.687 69 S HA 0.486 4.956 4.470 -0.000 0.000 0.283 69 S C -0.077 174.561 174.600 0.064 0.000 1.170 69 S CA -0.628 57.669 58.200 0.161 0.000 1.008 69 S CB 1.269 64.576 63.200 0.177 0.000 1.026 69 S HN 0.755 nan 8.310 nan 0.000 0.541 70 S N 2.094 117.830 115.700 0.062 0.000 2.626 70 S HA -0.010 4.460 4.470 -0.000 0.000 0.303 70 S C 1.278 175.887 174.600 0.016 0.000 1.256 70 S CA -0.347 57.873 58.200 0.033 0.000 1.069 70 S CB -0.084 63.140 63.200 0.040 0.000 0.807 70 S HN 0.474 nan 8.310 nan 0.000 0.500 71 L N 3.159 124.387 121.223 0.009 0.000 2.642 71 L HA -0.110 4.230 4.340 -0.000 0.000 0.236 71 L C 2.444 179.325 176.870 0.020 0.000 1.169 71 L CA 1.144 55.985 54.840 0.003 0.000 0.851 71 L CB -2.355 39.705 42.059 0.001 0.000 0.968 71 L HN 0.848 nan 8.230 nan 0.000 0.453 72 A N -0.108 122.727 122.820 0.024 0.000 2.042 72 A HA -0.160 4.160 4.320 -0.000 0.000 0.222 72 A C 1.366 178.965 177.584 0.025 0.000 1.167 72 A CA 0.978 53.036 52.037 0.035 0.000 0.649 72 A CB -0.413 18.606 19.000 0.032 0.000 0.809 72 A HN 0.362 nan 8.150 nan 0.000 0.457 73 L N -0.641 120.570 121.223 -0.019 0.000 2.289 73 L HA 0.295 4.635 4.340 -0.000 0.000 0.285 73 L C 1.174 178.027 176.870 -0.028 0.000 1.049 73 L CA -1.012 53.765 54.840 -0.105 0.000 0.804 73 L CB 0.839 42.797 42.059 -0.169 0.000 1.195 73 L HN 0.302 nan 8.230 nan 0.000 0.428 74 H N 2.493 121.506 119.070 -0.096 0.000 2.390 74 H HA -0.169 4.387 4.556 -0.000 0.000 0.298 74 H C 1.895 177.064 175.328 -0.265 0.000 1.106 74 H CA 1.382 57.352 56.048 -0.130 0.000 1.297 74 H CB -0.281 29.436 29.762 -0.075 0.000 1.375 74 H HN 0.803 nan 8.280 nan 0.000 0.509 75 A N 1.468 124.152 122.820 -0.227 0.000 1.835 75 A HA -0.096 4.224 4.320 -0.000 0.000 0.215 75 A C 0.081 177.381 177.584 -0.473 0.000 1.199 75 A CA 1.578 53.293 52.037 -0.536 0.000 0.615 75 A CB -1.440 17.319 19.000 -0.402 0.000 0.838 75 A HN 0.334 nan 8.150 nan 0.000 0.444 76 P HA -0.116 nan 4.420 nan 0.000 0.216 76 P C 1.753 178.972 177.300 -0.135 0.000 1.153 76 P CA 1.832 64.838 63.100 -0.156 0.000 0.858 76 P CB -0.127 31.517 31.700 -0.094 0.000 0.789 77 S N -0.255 115.371 115.700 -0.123 0.000 2.378 77 S HA -0.270 4.200 4.470 -0.000 0.000 0.221 77 S C 1.964 176.498 174.600 -0.110 0.000 1.037 77 S CA 1.417 59.566 58.200 -0.086 0.000 1.069 77 S CB -1.215 61.952 63.200 -0.054 0.000 1.006 77 S HN 0.319 nan 8.310 nan 0.000 0.423 78 Q N 0.231 119.924 119.800 -0.177 0.000 2.217 78 Q HA -0.154 4.186 4.340 -0.000 0.000 0.209 78 Q C 2.164 178.110 176.000 -0.090 0.000 0.988 78 Q CA 1.279 56.987 55.803 -0.159 0.000 0.878 78 Q CB -0.497 28.084 28.738 -0.262 0.000 0.909 78 Q HN 0.564 nan 8.270 nan 0.000 0.424 79 I N -0.259 120.232 120.570 -0.132 0.000 2.202 79 I HA -0.231 3.939 4.170 -0.000 0.000 0.242 79 I C 2.197 178.327 176.117 0.022 0.000 1.091 79 I CA 0.778 62.090 61.300 0.021 0.000 1.368 79 I CB -0.199 37.825 38.000 0.039 0.000 1.058 79 I HN 0.025 nan 8.210 nan 0.000 0.410 80 V N 1.119 121.025 119.914 -0.012 0.000 2.407 80 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 80 V C 2.677 178.771 176.094 -0.000 0.000 1.055 80 V CA 1.913 64.209 62.300 -0.005 0.000 1.049 80 V CB -1.000 30.813 31.823 -0.016 0.000 0.662 80 V HN 0.485 nan 8.190 nan 0.000 0.455 81 A N 0.040 122.857 122.820 -0.006 0.000 1.898 81 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 81 A C 2.442 180.038 177.584 0.019 0.000 1.181 81 A CA 1.954 53.992 52.037 0.001 0.000 0.620 81 A CB -0.749 18.246 19.000 -0.008 0.000 0.819 81 A HN 0.553 nan 8.150 nan 0.000 0.442 82 A N -0.049 122.795 122.820 0.039 0.000 1.902 82 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 82 A C 2.129 179.739 177.584 0.044 0.000 1.181 82 A CA 1.518 53.591 52.037 0.060 0.000 0.623 82 A CB -0.597 18.471 19.000 0.113 0.000 0.818 82 A HN 0.496 nan 8.150 nan 0.000 0.443 83 I N -0.582 120.011 120.570 0.037 0.000 2.226 83 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 83 I C 2.630 178.756 176.117 0.015 0.000 1.100 83 I CA 1.577 62.892 61.300 0.024 0.000 1.374 83 I CB -0.267 37.744 38.000 0.018 0.000 1.057 83 I HN 0.291 nan 8.210 nan 0.000 0.413 84 K N 0.898 121.305 120.400 0.011 0.000 2.063 84 K HA -0.218 4.102 4.320 -0.000 0.000 0.208 84 K C 2.263 178.867 176.600 0.008 0.000 1.048 84 K CA 2.044 58.335 56.287 0.006 0.000 0.928 84 K CB -0.374 32.127 32.500 0.002 0.000 0.713 84 K HN 0.205 nan 8.250 nan 0.000 0.442 85 S N 0.607 116.314 115.700 0.012 0.000 2.359 85 S HA -0.213 4.257 4.470 -0.000 0.000 0.223 85 S C 2.132 176.739 174.600 0.012 0.000 1.039 85 S CA 1.886 60.093 58.200 0.012 0.000 1.042 85 S CB -0.266 62.945 63.200 0.018 0.000 0.915 85 S HN 0.393 nan 8.310 nan 0.000 0.439 86 R N 1.494 122.002 120.500 0.014 0.000 2.066 86 R HA 0.190 4.530 4.340 -0.000 0.000 0.232 86 R C 2.363 178.668 176.300 0.007 0.000 1.131 86 R CA 1.898 58.005 56.100 0.012 0.000 0.955 86 R CB -1.424 28.884 30.300 0.014 0.000 0.851 86 R HN 0.415 nan 8.270 nan 0.000 0.432 87 A N 0.700 123.524 122.820 0.007 0.000 1.948 87 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 87 A C 1.762 179.347 177.584 0.003 0.000 1.177 87 A CA 2.138 54.177 52.037 0.004 0.000 0.636 87 A CB -0.764 18.238 19.000 0.002 0.000 0.815 87 A HN 0.440 nan 8.150 nan 0.000 0.449 88 D N -0.582 119.820 120.400 0.003 0.000 2.097 88 D HA -0.129 4.511 4.640 -0.000 0.000 0.197 88 D C 2.236 178.537 176.300 0.002 0.000 0.984 88 D CA 1.461 55.462 54.000 0.002 0.000 0.826 88 D CB -0.455 40.347 40.800 0.002 0.000 0.973 88 D HN 0.632 nan 8.370 nan 0.000 0.460 89 Q N -0.278 119.524 119.800 0.003 0.000 2.181 89 Q HA -0.047 4.293 4.340 -0.000 0.000 0.205 89 Q C 1.777 177.778 176.000 0.002 0.000 0.980 89 Q CA 0.712 56.517 55.803 0.003 0.000 0.862 89 Q CB 0.029 28.770 28.738 0.004 0.000 0.905 89 Q HN 0.330 nan 8.270 nan 0.000 0.429 90 L N -0.768 120.457 121.223 0.002 0.000 2.628 90 L HA 0.255 4.595 4.340 -0.000 0.000 0.229 90 L C 0.761 177.632 176.870 0.001 0.000 1.137 90 L CA 0.018 54.859 54.840 0.002 0.000 0.909 90 L CB -0.041 42.019 42.059 0.002 0.000 1.137 90 L HN 0.257 nan 8.230 nan 0.000 0.470 91 G N 1.311 110.111 108.800 0.001 0.000 2.333 91 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.296 91 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.296 91 G C 0.069 174.969 174.900 0.000 0.000 1.059 91 G CA 0.303 45.403 45.100 0.000 0.000 1.050 91 G HN 0.547 nan 8.290 nan 0.000 0.508 92 A N -0.687 122.133 122.820 0.000 0.000 2.435 92 A HA 0.965 5.285 4.320 -0.000 0.000 0.296 92 A C 0.295 177.879 177.584 -0.001 0.000 1.147 92 A CA 0.191 52.228 52.037 -0.000 0.000 0.775 92 A CB 1.580 20.580 19.000 -0.000 0.000 1.340 92 A HN 1.027 nan 8.150 nan 0.000 0.427 93 S N -0.782 114.917 115.700 -0.002 0.000 2.608 93 S HA 0.637 5.107 4.470 -0.000 0.000 0.291 93 S C -0.798 173.799 174.600 -0.004 0.000 1.146 93 S CA -0.453 57.746 58.200 -0.003 0.000 1.043 93 S CB 1.533 64.731 63.200 -0.003 0.000 1.037 93 S HN 0.692 nan 8.310 nan 0.000 0.520 94 V N 2.807 122.718 119.914 -0.005 0.000 2.380 94 V HA 0.323 4.443 4.120 -0.000 0.000 0.286 94 V C -0.724 175.365 176.094 -0.009 0.000 1.015 94 V CA -0.675 61.621 62.300 -0.007 0.000 0.834 94 V CB 1.478 33.298 31.823 -0.005 0.000 1.009 94 V HN 0.673 nan 8.190 nan 0.000 0.428 95 V N 5.951 125.858 119.914 -0.011 0.000 2.334 95 V HA 0.329 4.449 4.120 -0.000 0.000 0.267 95 V C 0.143 176.227 176.094 -0.017 0.000 1.040 95 V CA -0.471 61.821 62.300 -0.012 0.000 0.866 95 V CB 1.468 33.283 31.823 -0.012 0.000 1.019 95 V HN 0.601 nan 8.190 nan 0.000 0.468 96 V N 4.386 124.290 119.914 -0.017 0.000 2.432 96 V HA 0.453 4.573 4.120 -0.000 0.000 0.275 96 V C 0.442 176.521 176.094 -0.025 0.000 1.043 96 V CA 0.081 62.368 62.300 -0.021 0.000 0.925 96 V CB 1.553 33.366 31.823 -0.017 0.000 0.985 96 V HN 0.842 nan 8.190 nan 0.000 0.466 97 S N 5.642 121.322 115.700 -0.034 0.000 2.578 97 S HA 0.826 5.296 4.470 -0.000 0.000 0.301 97 S C -0.646 173.924 174.600 -0.051 0.000 1.091 97 S CA -0.738 57.437 58.200 -0.042 0.000 1.032 97 S CB 1.235 64.404 63.200 -0.051 0.000 1.064 97 S HN 0.633 nan 8.310 nan 0.000 0.508 98 M N 3.075 122.643 119.600 -0.054 0.000 2.528 98 M HA 0.497 4.977 4.480 -0.000 0.000 0.321 98 M C -1.191 175.052 176.300 -0.094 0.000 1.153 98 M CA -0.921 54.345 55.300 -0.057 0.000 0.951 98 M CB 2.101 34.682 32.600 -0.031 0.000 1.705 98 M HN 0.305 nan 8.290 nan 0.000 0.451 99 V N 1.764 121.602 119.914 -0.127 0.000 2.439 99 V HA 0.115 4.235 4.120 -0.000 0.000 0.282 99 V C 0.492 176.521 176.094 -0.107 0.000 1.039 99 V CA -0.560 61.612 62.300 -0.214 0.000 0.913 99 V CB 1.173 32.678 31.823 -0.529 0.000 0.983 99 V HN 0.921 nan 8.190 nan 0.000 0.460 100 E N 6.133 126.279 120.200 -0.090 0.000 2.413 100 E HA -0.016 4.334 4.350 -0.000 0.000 0.204 100 E C 0.624 177.233 176.600 0.014 0.000 1.275 100 E CA -0.025 56.358 56.400 -0.029 0.000 1.090 100 E CB -0.392 29.291 29.700 -0.028 0.000 1.145 100 E HN 0.556 nan 8.360 nan 0.000 0.472 101 R N -1.751 118.780 120.500 0.052 0.000 4.135 101 R HA -0.155 4.185 4.340 -0.000 0.000 0.262 101 R C -0.091 176.350 176.300 0.235 0.000 0.241 101 R CA 0.888 57.086 56.100 0.164 0.000 0.916 101 R CB -2.472 27.898 30.300 0.117 0.000 1.096 101 R HN 0.323 nan 8.270 nan 0.000 0.513 102 S N 1.173 116.997 115.700 0.207 0.000 2.573 102 S HA 0.370 4.840 4.470 -0.000 0.000 0.297 102 S C 0.711 175.411 174.600 0.166 0.000 1.280 102 S CA 1.067 59.390 58.200 0.205 0.000 1.061 102 S CB 0.399 63.669 63.200 0.117 0.000 0.812 102 S HN 1.176 nan 8.310 nan 0.000 0.500 103 G N 0.796 109.717 108.800 0.202 0.000 3.326 103 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.681 103 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.681 103 G C 0.090 175.071 174.900 0.135 0.000 1.255 103 G CA -0.343 44.832 45.100 0.126 0.000 0.976 103 G HN 0.823 nan 8.290 nan 0.000 0.563 104 V N 1.926 121.915 119.914 0.126 0.000 2.490 104 V HA -0.071 4.049 4.120 -0.000 0.000 0.250 104 V C 2.453 178.558 176.094 0.020 0.000 1.061 104 V CA 2.910 65.280 62.300 0.116 0.000 1.064 104 V CB -0.113 31.770 31.823 0.100 0.000 0.670 104 V HN 0.772 nan 8.190 nan 0.000 0.461 105 E N 0.821 121.024 120.200 0.005 0.000 2.038 105 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 105 E C 2.367 178.915 176.600 -0.087 0.000 1.000 105 E CA 1.692 58.073 56.400 -0.032 0.000 0.803 105 E CB -0.903 28.791 29.700 -0.011 0.000 0.750 105 E HN 0.689 nan 8.360 nan 0.000 0.448 106 A N 0.798 123.563 122.820 -0.092 0.000 1.948 106 A HA -0.251 4.069 4.320 -0.000 0.000 0.220 106 A C 2.621 180.056 177.584 -0.249 0.000 1.177 106 A CA 1.732 53.677 52.037 -0.152 0.000 0.636 106 A CB -1.130 17.781 19.000 -0.148 0.000 0.815 106 A HN 0.412 nan 8.150 nan 0.000 0.449 107 C N -0.482 118.642 119.300 -0.294 0.000 2.473 107 C HA -0.070 4.390 4.460 -0.000 0.000 0.279 107 C C 2.730 177.575 174.990 -0.241 0.000 1.250 107 C CA 1.439 60.256 59.018 -0.336 0.000 1.713 107 C CB -1.127 26.467 27.740 -0.244 0.000 2.066 107 C HN 0.673 nan 8.230 nan 0.000 0.474 108 K N -0.183 120.102 120.400 -0.192 0.000 2.107 108 K HA -0.211 4.109 4.320 -0.000 0.000 0.211 108 K C 1.837 178.117 176.600 -0.533 0.000 1.049 108 K CA 2.292 58.425 56.287 -0.257 0.000 0.927 108 K CB -0.680 31.716 32.500 -0.174 0.000 0.714 108 K HN 0.555 nan 8.250 nan 0.000 0.452 109 T N 0.952 115.242 114.554 -0.440 0.000 2.746 109 T HA -0.129 4.221 4.350 -0.000 0.000 0.267 109 T C 2.021 176.549 174.700 -0.288 0.000 1.039 109 T CA 1.331 63.168 62.100 -0.438 0.000 1.142 109 T CB -0.272 68.486 68.868 -0.184 0.000 0.866 109 T HN 0.382 nan 8.240 nan 0.000 0.444 110 A N 1.038 123.722 122.820 -0.227 0.000 2.019 110 A HA -0.032 4.288 4.320 -0.000 0.000 0.219 110 A C 2.539 180.049 177.584 -0.124 0.000 1.164 110 A CA 1.132 53.076 52.037 -0.155 0.000 0.644 110 A CB -0.905 17.989 19.000 -0.177 0.000 0.805 110 A HN 0.380 nan 8.150 nan 0.000 0.449 111 V N -0.305 119.508 119.914 -0.169 0.000 2.295 111 V HA -0.320 3.800 4.120 -0.000 0.000 0.246 111 V C 2.235 178.351 176.094 0.036 0.000 1.049 111 V CA 2.278 64.528 62.300 -0.084 0.000 1.024 111 V CB -1.360 30.411 31.823 -0.087 0.000 0.648 111 V HN 0.755 nan 8.190 nan 0.000 0.447 112 H N 0.156 119.205 119.070 -0.036 0.000 2.319 112 H HA -0.190 4.366 4.556 -0.000 0.000 0.299 112 H C 2.436 177.748 175.328 -0.027 0.000 1.092 112 H CA 1.642 57.674 56.048 -0.026 0.000 1.302 112 H CB -0.089 29.659 29.762 -0.023 0.000 1.373 112 H HN 0.411 nan 8.280 nan 0.000 0.497 113 N N 0.656 119.411 118.700 0.092 0.000 2.043 113 N HA -0.143 4.597 4.740 -0.000 0.000 0.193 113 N C 1.877 177.397 175.510 0.017 0.000 1.037 113 N CA 1.039 54.109 53.050 0.034 0.000 0.851 113 N CB -0.292 38.194 38.487 -0.002 0.000 1.027 113 N HN 0.230 nan 8.380 nan 0.000 0.422 114 L N 0.034 121.260 121.223 0.004 0.000 2.141 114 L HA -0.045 4.295 4.340 -0.000 0.000 0.209 114 L C 2.005 178.879 176.870 0.006 0.000 1.094 114 L CA 0.579 55.416 54.840 -0.005 0.000 0.763 114 L CB -0.297 41.747 42.059 -0.024 0.000 0.908 114 L HN 0.204 nan 8.230 nan 0.000 0.437 115 L N -0.583 120.655 121.223 0.024 0.000 2.056 115 L HA -0.185 4.155 4.340 -0.000 0.000 0.207 115 L C 2.902 179.780 176.870 0.014 0.000 1.078 115 L CA 1.057 55.912 54.840 0.025 0.000 0.749 115 L CB -0.731 41.358 42.059 0.050 0.000 0.901 115 L HN 0.250 nan 8.230 nan 0.000 0.433 116 A N -0.323 122.508 122.820 0.018 0.000 1.859 116 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 116 A C 2.114 179.699 177.584 0.002 0.000 1.198 116 A CA 1.505 53.545 52.037 0.006 0.000 0.629 116 A CB -0.573 18.433 19.000 0.010 0.000 0.830 116 A HN 0.402 nan 8.150 nan 0.000 0.446 117 Q N -0.892 118.910 119.800 0.003 0.000 2.449 117 Q HA -0.129 4.211 4.340 -0.000 0.000 0.214 117 Q C 0.007 176.006 176.000 -0.002 0.000 0.986 117 Q CA 1.009 56.812 55.803 -0.001 0.000 0.893 117 Q CB -0.463 28.273 28.738 -0.003 0.000 0.940 117 Q HN 0.687 nan 8.270 nan 0.000 0.477 118 R N -0.453 120.047 120.500 -0.000 0.000 3.246 118 R HA -0.121 4.219 4.340 -0.000 0.000 0.260 118 R C -0.186 176.113 176.300 -0.001 0.000 1.034 118 R CA 0.578 56.678 56.100 -0.001 0.000 0.691 118 R CB -2.689 27.610 30.300 -0.002 0.000 1.186 118 R HN 0.222 nan 8.270 nan 0.000 0.416 119 V N -1.170 118.742 119.914 -0.002 0.000 2.775 119 V HA 0.286 4.406 4.120 -0.000 0.000 0.299 119 V C 1.418 177.511 176.094 -0.002 0.000 1.062 119 V CA 0.359 62.657 62.300 -0.004 0.000 1.063 119 V CB 1.965 33.783 31.823 -0.009 0.000 0.994 119 V HN 0.367 nan 8.190 nan 0.000 0.483 120 S N 1.284 116.983 115.700 -0.002 0.000 2.679 120 S HA 0.606 5.076 4.470 -0.000 0.000 0.233 120 S C 0.607 175.207 174.600 0.000 0.000 0.951 120 S CA 0.130 58.330 58.200 0.000 0.000 0.973 120 S CB -0.580 62.620 63.200 0.001 0.000 0.778 120 S HN 1.940 nan 8.310 nan 0.000 0.477 121 G N 0.464 109.262 108.800 -0.003 0.000 2.473 121 G HA2 0.468 4.428 3.960 -0.000 0.000 0.298 121 G HA3 0.468 4.428 3.960 -0.000 0.000 0.298 121 G C -1.945 172.946 174.900 -0.016 0.000 1.575 121 G CA -0.966 44.132 45.100 -0.005 0.000 0.846 121 G HN 0.262 nan 8.290 nan 0.000 0.585 122 L N 1.746 122.955 121.223 -0.025 0.000 2.376 122 L HA 0.567 4.907 4.340 -0.000 0.000 0.275 122 L C -0.402 176.423 176.870 -0.075 0.000 0.987 122 L CA -0.788 54.020 54.840 -0.054 0.000 0.828 122 L CB 2.024 44.039 42.059 -0.073 0.000 1.249 122 L HN 0.399 nan 8.230 nan 0.000 0.409 123 I N 4.959 125.484 120.570 -0.075 0.000 2.330 123 I HA 0.291 4.461 4.170 -0.000 0.000 0.289 123 I C -0.429 175.619 176.117 -0.115 0.000 1.001 123 I CA -0.640 60.615 61.300 -0.074 0.000 1.193 123 I CB 1.738 39.718 38.000 -0.034 0.000 1.345 123 I HN 0.361 nan 8.210 nan 0.000 0.461 124 I N 5.802 126.254 120.570 -0.197 0.000 2.313 124 I HA 0.142 4.312 4.170 -0.000 0.000 0.286 124 I C 0.374 176.451 176.117 -0.066 0.000 1.091 124 I CA -0.293 60.872 61.300 -0.225 0.000 1.216 124 I CB -0.092 37.556 38.000 -0.586 0.000 1.434 124 I HN 0.499 nan 8.210 nan 0.000 0.487 125 N N 6.230 124.933 118.700 0.005 0.000 3.324 125 N HA 0.065 4.805 4.740 -0.000 0.000 0.302 125 N C -1.278 174.310 175.510 0.130 0.000 1.360 125 N CA -0.089 52.996 53.050 0.058 0.000 1.190 125 N CB -0.093 38.418 38.487 0.041 0.000 1.462 125 N HN 0.429 nan 8.380 nan 0.000 0.532 126 Y N 1.071 121.368 120.300 -0.005 0.000 2.470 126 Y HA 0.522 5.072 4.550 -0.000 0.000 0.341 126 Y C -2.679 173.258 175.900 0.061 0.000 1.021 126 Y CA -2.235 55.874 58.100 0.014 0.000 1.025 126 Y CB 1.990 40.444 38.460 -0.011 0.000 1.266 126 Y HN 0.180 nan 8.280 nan 0.000 0.448 127 P HA 0.211 nan 4.420 nan 0.000 0.267 127 P C -1.251 175.879 177.300 -0.284 0.000 1.205 127 P CA 0.494 63.377 63.100 -0.362 0.000 0.765 127 P CB 1.266 32.761 31.700 -0.341 0.000 0.828 128 L N 2.748 123.958 121.223 -0.022 0.000 2.482 128 L HA 0.350 4.690 4.340 -0.000 0.000 0.263 128 L C -0.074 176.828 176.870 0.054 0.000 0.957 128 L CA -0.925 53.962 54.840 0.078 0.000 0.836 128 L CB 2.347 44.543 42.059 0.228 0.000 1.324 128 L HN 0.217 nan 8.230 nan 0.000 0.406 129 D N 1.299 121.726 120.400 0.045 0.000 2.344 129 D HA 0.025 4.665 4.640 -0.000 0.000 0.244 129 D C 0.660 176.970 176.300 0.017 0.000 1.134 129 D CA -0.300 53.714 54.000 0.024 0.000 0.930 129 D CB 1.340 42.152 40.800 0.021 0.000 1.175 129 D HN 0.513 nan 8.370 nan 0.000 0.437 130 D N 0.506 120.904 120.400 -0.002 0.000 2.200 130 D HA -0.226 4.414 4.640 -0.000 0.000 0.192 130 D C 1.608 177.897 176.300 -0.018 0.000 1.008 130 D CA 1.811 55.799 54.000 -0.020 0.000 0.872 130 D CB 0.350 41.139 40.800 -0.019 0.000 0.923 130 D HN 0.359 nan 8.370 nan 0.000 0.447 131 Q N 0.594 120.394 119.800 0.001 0.000 2.049 131 Q HA -0.054 4.286 4.340 -0.000 0.000 0.198 131 Q C 1.816 177.832 176.000 0.027 0.000 0.971 131 Q CA 0.891 56.699 55.803 0.008 0.000 0.833 131 Q CB -0.297 28.449 28.738 0.013 0.000 0.896 131 Q HN 0.324 nan 8.270 nan 0.000 0.434 132 D N 0.647 121.075 120.400 0.047 0.000 2.144 132 D HA -0.123 4.517 4.640 -0.000 0.000 0.199 132 D C 1.728 178.098 176.300 0.118 0.000 0.984 132 D CA 1.412 55.461 54.000 0.083 0.000 0.834 132 D CB -0.096 40.765 40.800 0.103 0.000 0.955 132 D HN 0.284 nan 8.370 nan 0.000 0.465 133 A N 1.365 124.242 122.820 0.095 0.000 1.883 133 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 133 A C 2.396 179.985 177.584 0.009 0.000 1.186 133 A CA 0.961 53.055 52.037 0.095 0.000 0.624 133 A CB -0.810 18.117 19.000 -0.121 0.000 0.822 133 A HN 0.159 nan 8.150 nan 0.000 0.444 134 I N -0.261 120.282 120.570 -0.044 0.000 2.118 134 I HA -0.359 3.811 4.170 -0.000 0.000 0.241 134 I C 3.025 179.168 176.117 0.043 0.000 1.070 134 I CA 1.253 62.532 61.300 -0.034 0.000 1.327 134 I CB -0.490 37.493 38.000 -0.027 0.000 1.034 134 I HN 0.403 nan 8.210 nan 0.000 0.405 135 A N 0.625 123.483 122.820 0.063 0.000 1.851 135 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 135 A C 2.410 180.062 177.584 0.114 0.000 1.195 135 A CA 2.246 54.330 52.037 0.077 0.000 0.622 135 A CB -1.209 17.832 19.000 0.068 0.000 0.831 135 A HN 0.238 nan 8.150 nan 0.000 0.444 136 V N 0.350 120.361 119.914 0.161 0.000 2.317 136 V HA -0.348 3.772 4.120 -0.000 0.000 0.251 136 V C 2.576 178.801 176.094 0.218 0.000 1.065 136 V CA 2.591 64.998 62.300 0.178 0.000 1.049 136 V CB -0.871 31.098 31.823 0.244 0.000 0.651 136 V HN 0.785 nan 8.190 nan 0.000 0.450 137 E N 0.081 120.489 120.200 0.347 0.000 2.047 137 E HA -0.219 4.131 4.350 -0.000 0.000 0.191 137 E C 2.299 178.993 176.600 0.158 0.000 0.987 137 E CA 1.265 57.856 56.400 0.318 0.000 0.799 137 E CB -0.236 29.630 29.700 0.277 0.000 0.752 137 E HN 0.556 nan 8.360 nan 0.000 0.449 138 A N 1.459 124.348 122.820 0.116 0.000 1.884 138 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 138 A C 2.383 180.015 177.584 0.080 0.000 1.197 138 A CA 2.316 54.400 52.037 0.079 0.000 0.637 138 A CB -0.948 18.089 19.000 0.062 0.000 0.827 138 A HN 0.421 nan 8.150 nan 0.000 0.450 139 A N -2.036 120.838 122.820 0.090 0.000 2.209 139 A HA 0.008 4.328 4.320 -0.000 0.000 0.212 139 A C 1.809 179.455 177.584 0.104 0.000 1.158 139 A CA 1.027 53.124 52.037 0.101 0.000 0.742 139 A CB -1.076 17.991 19.000 0.112 0.000 0.790 139 A HN 0.743 nan 8.150 nan 0.000 0.472 140 C N 2.648 122.003 119.300 0.090 0.000 2.379 140 C HA 0.209 4.669 4.460 -0.000 0.000 0.346 140 C C 1.419 176.448 174.990 0.065 0.000 1.305 140 C CA 0.397 59.459 59.018 0.072 0.000 1.657 140 C CB -2.960 24.823 27.740 0.071 0.000 1.739 140 C HN 0.780 nan 8.230 nan 0.000 0.594 141 T N 0.648 115.240 114.554 0.064 0.000 2.452 141 T HA -0.241 4.109 4.350 -0.000 0.000 0.437 141 T C 0.673 175.396 174.700 0.038 0.000 1.090 141 T CA 1.550 63.678 62.100 0.046 0.000 3.910 141 T CB -1.378 67.511 68.868 0.035 0.000 0.584 141 T HN 0.918 nan 8.240 nan 0.000 0.203 142 N N -1.279 117.445 118.700 0.040 0.000 3.540 142 N HA -0.260 4.480 4.740 -0.000 0.000 0.224 142 N C 0.114 175.645 175.510 0.035 0.000 0.162 142 N CA 1.408 54.479 53.050 0.035 0.000 3.550 142 N CB -1.598 36.903 38.487 0.024 0.000 1.144 142 N HN 0.648 nan 8.380 nan 0.000 0.272 143 V N 4.654 124.585 119.914 0.028 0.000 2.964 143 V HA -0.112 4.008 4.120 -0.000 0.000 0.286 143 V C -1.655 174.457 176.094 0.029 0.000 1.363 143 V CA 0.378 62.691 62.300 0.022 0.000 1.411 143 V CB -0.451 31.381 31.823 0.016 0.000 0.835 143 V HN 0.327 nan 8.190 nan 0.000 0.487 144 P HA 0.073 nan 4.420 nan 0.000 0.259 144 P C -0.524 176.799 177.300 0.038 0.000 1.163 144 P CA 0.448 63.569 63.100 0.036 0.000 0.760 144 P CB 0.438 32.153 31.700 0.025 0.000 0.762 145 A N 4.696 127.563 122.820 0.079 0.000 2.363 145 A HA 0.474 4.794 4.320 -0.000 0.000 0.296 145 A C -0.924 176.780 177.584 0.201 0.000 1.237 145 A CA -0.678 51.411 52.037 0.087 0.000 0.773 145 A CB 0.500 19.591 19.000 0.152 0.000 1.153 145 A HN 0.492 nan 8.150 nan 0.000 0.473 146 L N 3.721 125.004 121.223 0.100 0.000 2.276 146 L HA 0.751 5.091 4.340 -0.000 0.000 0.286 146 L C -1.389 175.579 176.870 0.163 0.000 1.024 146 L CA -0.532 54.414 54.840 0.177 0.000 0.826 146 L CB 0.066 42.170 42.059 0.074 0.000 1.211 146 L HN 0.500 nan 8.230 nan 0.000 0.422 147 F N 5.109 125.063 119.950 0.007 0.000 2.375 147 F HA 0.380 4.907 4.527 -0.000 0.000 0.333 147 F C 0.953 176.754 175.800 0.002 0.000 1.104 147 F CA -0.563 57.447 58.000 0.016 0.000 1.149 147 F CB 0.881 39.894 39.000 0.022 0.000 1.190 147 F HN 0.372 nan 8.300 nan 0.000 0.533 148 L N 0.450 121.774 121.223 0.169 0.000 2.920 148 L HA 0.254 4.594 4.340 -0.000 0.000 0.257 148 L C -0.276 176.651 176.870 0.095 0.000 1.150 148 L CA 0.270 55.164 54.840 0.090 0.000 0.959 148 L CB 0.375 42.466 42.059 0.053 0.000 1.321 148 L HN 0.482 nan 8.230 nan 0.000 0.555 149 D N 1.234 121.711 120.400 0.128 0.000 2.656 149 D HA 0.387 5.027 4.640 -0.000 0.000 0.303 149 D C -0.572 175.790 176.300 0.103 0.000 1.199 149 D CA 0.015 54.072 54.000 0.096 0.000 0.797 149 D CB 0.738 41.567 40.800 0.048 0.000 1.170 149 D HN -0.022 nan 8.370 nan 0.000 0.509 150 V N -1.604 118.372 119.914 0.104 0.000 3.103 150 V HA 0.730 4.850 4.120 -0.000 0.000 0.311 150 V C -0.017 176.116 176.094 0.064 0.000 1.322 150 V CA -1.007 61.339 62.300 0.076 0.000 1.063 150 V CB 1.249 33.103 31.823 0.052 0.000 1.090 150 V HN 0.106 nan 8.190 nan 0.000 0.462 151 S N 0.369 116.096 115.700 0.044 0.000 2.586 151 S HA 0.255 4.725 4.470 -0.000 0.000 0.274 151 S C 0.781 175.408 174.600 0.047 0.000 1.281 151 S CA 0.202 58.446 58.200 0.073 0.000 1.035 151 S CB 0.934 64.163 63.200 0.049 0.000 0.962 151 S HN 1.037 nan 8.310 nan 0.000 0.512 152 D N 2.771 123.219 120.400 0.080 0.000 2.378 152 D HA -0.107 4.533 4.640 -0.000 0.000 0.222 152 D C 1.125 177.434 176.300 0.015 0.000 0.980 152 D CA 0.724 54.739 54.000 0.026 0.000 0.907 152 D CB -0.001 40.805 40.800 0.011 0.000 0.899 152 D HN 0.492 nan 8.370 nan 0.000 0.527 153 Q N 0.324 120.138 119.800 0.023 0.000 2.302 153 Q HA 0.041 4.381 4.340 -0.000 0.000 0.202 153 Q C 0.481 176.466 176.000 -0.024 0.000 0.936 153 Q CA 0.421 56.226 55.803 0.004 0.000 0.886 153 Q CB -0.191 28.554 28.738 0.012 0.000 0.986 153 Q HN 0.254 nan 8.270 nan 0.000 0.487 154 T N 4.767 119.297 114.554 -0.041 0.000 2.871 154 T HA 0.034 4.384 4.350 -0.000 0.000 0.296 154 T C -2.181 172.458 174.700 -0.101 0.000 0.998 154 T CA -0.606 61.446 62.100 -0.080 0.000 1.162 154 T CB 0.685 69.480 68.868 -0.122 0.000 0.947 154 T HN 0.124 nan 8.240 nan 0.000 0.536 155 P HA 0.232 nan 4.420 nan 0.000 0.235 155 P C -0.452 176.775 177.300 -0.122 0.000 1.765 155 P CA 0.069 63.117 63.100 -0.086 0.000 1.034 155 P CB -0.836 30.828 31.700 -0.060 0.000 1.984 156 I N -2.749 117.722 120.570 -0.164 0.000 3.181 156 I HA 0.398 4.568 4.170 -0.000 0.000 0.311 156 I C -0.799 175.239 176.117 -0.131 0.000 1.287 156 I CA -1.727 59.451 61.300 -0.204 0.000 0.958 156 I CB 1.821 39.526 38.000 -0.492 0.000 1.294 156 I HN -0.235 nan 8.210 nan 0.000 0.467 157 N N 2.227 120.900 118.700 -0.046 0.000 2.416 157 N HA 0.301 5.041 4.740 -0.000 0.000 0.265 157 N C -0.670 174.886 175.510 0.076 0.000 1.195 157 N CA -0.043 53.026 53.050 0.031 0.000 0.943 157 N CB 0.529 39.067 38.487 0.084 0.000 1.115 157 N HN 0.714 nan 8.380 nan 0.000 0.481 158 S N 2.222 117.939 115.700 0.029 0.000 2.618 158 S HA 0.679 5.149 4.470 -0.000 0.000 0.277 158 S C -0.822 173.779 174.600 0.003 0.000 1.138 158 S CA -0.911 57.320 58.200 0.052 0.000 0.844 158 S CB 1.791 65.002 63.200 0.018 0.000 1.127 158 S HN 0.298 nan 8.310 nan 0.000 0.474 159 I N 2.050 122.613 120.570 -0.012 0.000 2.548 159 I HA 0.560 4.729 4.170 -0.000 0.000 0.287 159 I C -0.845 175.186 176.117 -0.142 0.000 1.103 159 I CA -0.738 60.508 61.300 -0.090 0.000 1.049 159 I CB 1.722 39.660 38.000 -0.103 0.000 1.232 159 I HN 0.924 nan 8.210 nan 0.000 0.429 160 I N 1.021 121.470 120.570 -0.202 0.000 3.195 160 I HA 0.594 4.764 4.170 -0.000 0.000 0.313 160 I C -1.558 174.362 176.117 -0.327 0.000 1.237 160 I CA -0.786 60.377 61.300 -0.229 0.000 0.963 160 I CB 2.488 40.446 38.000 -0.071 0.000 1.278 160 I HN 0.164 nan 8.210 nan 0.000 0.460 161 F N 1.488 121.413 119.950 -0.043 0.000 2.389 161 F HA 0.340 4.867 4.527 -0.000 0.000 0.337 161 F C 1.301 177.029 175.800 -0.121 0.000 1.112 161 F CA -0.163 57.799 58.000 -0.064 0.000 1.192 161 F CB 1.441 40.423 39.000 -0.030 0.000 1.185 161 F HN 0.497 nan 8.300 nan 0.000 0.552 162 S N 2.140 117.882 115.700 0.071 0.000 2.519 162 S HA -0.000 4.470 4.470 -0.000 0.000 0.320 162 S C 1.159 175.755 174.600 -0.006 0.000 1.179 162 S CA -0.597 57.548 58.200 -0.091 0.000 1.173 162 S CB -0.684 62.498 63.200 -0.031 0.000 1.224 162 S HN 0.644 nan 8.310 nan 0.000 0.542 163 H N 3.218 122.364 119.070 0.128 0.000 2.421 163 H HA 0.040 4.596 4.556 -0.000 0.000 0.298 163 H C 1.683 177.071 175.328 0.100 0.000 1.087 163 H CA 1.462 57.576 56.048 0.111 0.000 1.330 163 H CB -0.294 29.491 29.762 0.038 0.000 1.388 163 H HN 0.560 nan 8.280 nan 0.000 0.526 164 E N 0.988 121.503 120.200 0.525 0.000 2.058 164 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 164 E C 1.599 178.273 176.600 0.122 0.000 0.997 164 E CA 1.384 58.015 56.400 0.386 0.000 0.801 164 E CB -0.127 29.770 29.700 0.329 0.000 0.746 164 E HN 0.701 nan 8.360 nan 0.000 0.450 165 D N -0.350 120.083 120.400 0.056 0.000 2.137 165 D HA -0.055 4.585 4.640 -0.000 0.000 0.202 165 D C 1.994 178.272 176.300 -0.037 0.000 0.970 165 D CA 1.063 55.039 54.000 -0.040 0.000 0.837 165 D CB -0.203 40.583 40.800 -0.022 0.000 0.981 165 D HN 0.215 nan 8.370 nan 0.000 0.475 166 G N 1.244 110.073 108.800 0.049 0.000 2.469 166 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.220 166 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.220 166 G C 1.786 176.779 174.900 0.156 0.000 1.136 166 G CA 2.008 47.145 45.100 0.061 0.000 0.759 166 G HN 0.350 nan 8.290 nan 0.000 0.562 167 T N -1.069 113.587 114.554 0.169 0.000 2.896 167 T HA 0.028 4.378 4.350 -0.000 0.000 0.263 167 T C 2.215 176.970 174.700 0.090 0.000 1.050 167 T CA 0.999 63.226 62.100 0.212 0.000 1.140 167 T CB -0.141 68.813 68.868 0.143 0.000 0.877 167 T HN 0.333 nan 8.240 nan 0.000 0.457 168 R N 0.997 121.285 120.500 -0.353 0.000 2.081 168 R HA 0.042 4.382 4.340 -0.000 0.000 0.235 168 R C 2.419 178.612 176.300 -0.178 0.000 1.131 168 R CA 1.032 56.730 56.100 -0.670 0.000 0.960 168 R CB -0.580 29.082 30.300 -1.064 0.000 0.856 168 R HN 0.406 nan 8.270 nan 0.000 0.436 169 L N -0.227 120.937 121.223 -0.099 0.000 2.012 169 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 169 L C 2.602 179.508 176.870 0.060 0.000 1.073 169 L CA 1.625 56.450 54.840 -0.026 0.000 0.748 169 L CB -0.811 41.213 42.059 -0.057 0.000 0.891 169 L HN 0.476 nan 8.230 nan 0.000 0.431 170 G N -0.775 108.096 108.800 0.118 0.000 2.402 170 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.216 170 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.216 170 G C 1.599 176.594 174.900 0.159 0.000 1.162 170 G CA 0.752 45.958 45.100 0.176 0.000 0.777 170 G HN 0.178 nan 8.290 nan 0.000 0.539 171 V N 0.733 120.750 119.914 0.171 0.000 2.358 171 V HA -0.154 3.966 4.120 -0.000 0.000 0.246 171 V C 2.677 178.837 176.094 0.110 0.000 1.047 171 V CA 2.194 64.577 62.300 0.139 0.000 1.035 171 V CB -0.416 31.542 31.823 0.226 0.000 0.658 171 V HN 0.467 nan 8.190 nan 0.000 0.452 172 E N -0.829 119.432 120.200 0.101 0.000 2.107 172 E HA -0.229 4.121 4.350 -0.000 0.000 0.191 172 E C 2.143 178.805 176.600 0.103 0.000 0.982 172 E CA 1.219 57.672 56.400 0.087 0.000 0.809 172 E CB -0.195 29.541 29.700 0.060 0.000 0.756 172 E HN 0.735 nan 8.360 nan 0.000 0.459 173 H N 1.061 120.149 119.070 0.030 0.000 2.321 173 H HA -0.069 4.487 4.556 -0.000 0.000 0.300 173 H C 1.926 177.291 175.328 0.062 0.000 1.087 173 H CA 1.511 57.579 56.048 0.033 0.000 1.319 173 H CB -0.206 29.568 29.762 0.021 0.000 1.379 173 H HN 0.049 nan 8.280 nan 0.000 0.501 174 L N -0.741 120.474 121.223 -0.012 0.000 2.046 174 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 174 L C 2.558 179.464 176.870 0.059 0.000 1.077 174 L CA 0.987 55.817 54.840 -0.015 0.000 0.747 174 L CB -0.335 41.701 42.059 -0.039 0.000 0.896 174 L HN 0.211 nan 8.230 nan 0.000 0.432 175 V N 0.043 119.983 119.914 0.042 0.000 2.270 175 V HA -0.284 3.836 4.120 -0.000 0.000 0.245 175 V C 2.745 178.843 176.094 0.006 0.000 1.043 175 V CA 1.850 64.175 62.300 0.042 0.000 1.014 175 V CB -0.869 30.985 31.823 0.052 0.000 0.645 175 V HN 0.481 nan 8.190 nan 0.000 0.447 176 A N -0.552 122.266 122.820 -0.004 0.000 1.978 176 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 176 A C 2.128 179.676 177.584 -0.061 0.000 1.170 176 A CA 1.706 53.732 52.037 -0.019 0.000 0.636 176 A CB -0.650 18.352 19.000 0.002 0.000 0.810 176 A HN 0.529 nan 8.150 nan 0.000 0.448 177 L N -1.068 120.092 121.223 -0.105 0.000 2.622 177 L HA 0.056 4.396 4.340 -0.000 0.000 0.233 177 L C 1.575 178.326 176.870 -0.198 0.000 1.156 177 L CA 0.569 55.320 54.840 -0.148 0.000 0.866 177 L CB -0.369 41.595 42.059 -0.158 0.000 0.980 177 L HN 0.638 nan 8.230 nan 0.000 0.448 178 G N -0.767 107.951 108.800 -0.137 0.000 2.149 178 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.235 178 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.235 178 G C 0.120 174.900 174.900 -0.200 0.000 1.018 178 G CA -0.402 44.609 45.100 -0.148 0.000 0.728 178 G HN 0.369 nan 8.290 nan 0.000 0.508 179 H N -0.416 118.622 119.070 -0.054 0.000 2.505 179 H HA 0.489 5.045 4.556 -0.000 0.000 0.351 179 H C 1.127 176.434 175.328 -0.035 0.000 1.151 179 H CA 0.451 56.469 56.048 -0.049 0.000 1.339 179 H CB 1.425 31.149 29.762 -0.064 0.000 1.483 179 H HN 0.463 nan 8.280 nan 0.000 0.558 180 Q N 0.331 120.202 119.800 0.118 0.000 2.286 180 Q HA 0.043 4.383 4.340 -0.000 0.000 0.243 180 Q C -0.282 175.741 176.000 0.038 0.000 0.752 180 Q CA -0.077 55.759 55.803 0.055 0.000 0.950 180 Q CB 1.166 29.921 28.738 0.028 0.000 1.253 180 Q HN 0.442 nan 8.270 nan 0.000 0.492 181 Q N 1.544 121.373 119.800 0.048 0.000 2.472 181 Q HA 0.373 4.713 4.340 -0.000 0.000 0.227 181 Q C -0.664 175.325 176.000 -0.018 0.000 1.156 181 Q CA 0.476 56.288 55.803 0.015 0.000 0.924 181 Q CB 0.298 29.048 28.738 0.019 0.000 1.354 181 Q HN 0.323 nan 8.270 nan 0.000 0.525 182 I N 0.979 121.521 120.570 -0.047 0.000 2.474 182 I HA 0.649 4.819 4.170 -0.000 0.000 0.294 182 I C -0.195 175.848 176.117 -0.123 0.000 1.005 182 I CA -1.038 60.197 61.300 -0.108 0.000 1.113 182 I CB 1.999 39.926 38.000 -0.122 0.000 1.289 182 I HN 0.352 nan 8.210 nan 0.000 0.436 183 A N 7.044 129.766 122.820 -0.163 0.000 2.356 183 A HA 0.916 5.236 4.320 -0.000 0.000 0.323 183 A C -0.988 176.444 177.584 -0.253 0.000 1.119 183 A CA -0.571 51.371 52.037 -0.158 0.000 0.790 183 A CB 1.276 20.204 19.000 -0.120 0.000 1.273 183 A HN 0.668 nan 8.150 nan 0.000 0.452 184 L N 1.476 122.559 121.223 -0.234 0.000 2.346 184 L HA 0.556 4.896 4.340 -0.000 0.000 0.276 184 L C -1.122 175.647 176.870 -0.168 0.000 1.006 184 L CA -0.817 53.817 54.840 -0.343 0.000 0.817 184 L CB 1.845 43.728 42.059 -0.295 0.000 1.272 184 L HN 0.577 nan 8.230 nan 0.000 0.421 185 L N 3.347 124.475 121.223 -0.159 0.000 2.366 185 L HA 0.687 5.027 4.340 -0.000 0.000 0.266 185 L C 0.168 177.121 176.870 0.139 0.000 1.010 185 L CA -0.215 54.617 54.840 -0.013 0.000 0.879 185 L CB 0.856 42.901 42.059 -0.023 0.000 1.228 185 L HN 0.693 nan 8.230 nan 0.000 0.439 186 A N 2.804 125.716 122.820 0.154 0.000 2.280 186 A HA 0.787 5.107 4.320 -0.000 0.000 0.268 186 A C 0.619 178.120 177.584 -0.139 0.000 1.111 186 A CA 0.141 52.263 52.037 0.142 0.000 0.814 186 A CB -0.001 19.051 19.000 0.087 0.000 1.093 186 A HN 0.797 nan 8.150 nan 0.000 0.498 187 G N -1.109 107.449 108.800 -0.402 0.000 2.535 187 G HA2 0.571 4.531 3.960 -0.000 0.000 0.303 187 G HA3 0.571 4.531 3.960 -0.000 0.000 0.303 187 G C -2.649 171.809 174.900 -0.737 0.000 1.237 187 G CA -1.523 42.955 45.100 -1.036 0.000 0.986 187 G HN 0.587 nan 8.290 nan 0.000 0.494 188 P HA 0.038 nan 4.420 nan 0.000 0.266 188 P C 1.014 178.154 177.300 -0.267 0.000 1.215 188 P CA 0.058 62.908 63.100 -0.417 0.000 0.763 188 P CB 0.795 32.283 31.700 -0.352 0.000 0.806 189 L N 2.758 123.880 121.223 -0.170 0.000 2.549 189 L HA -0.159 4.181 4.340 -0.000 0.000 0.230 189 L C 2.208 179.037 176.870 -0.067 0.000 1.162 189 L CA 1.327 56.104 54.840 -0.105 0.000 0.834 189 L CB -0.816 41.200 42.059 -0.073 0.000 0.947 189 L HN 0.426 nan 8.230 nan 0.000 0.452 190 S N -2.430 113.233 115.700 -0.061 0.000 2.522 190 S HA -0.054 4.416 4.470 -0.000 0.000 0.227 190 S C 1.112 175.702 174.600 -0.017 0.000 0.986 190 S CA 0.010 58.193 58.200 -0.028 0.000 0.929 190 S CB -0.069 63.122 63.200 -0.015 0.000 0.769 190 S HN 0.303 nan 8.310 nan 0.000 0.529 191 S N 1.129 116.823 115.700 -0.009 0.000 2.430 191 S HA 0.337 4.807 4.470 -0.000 0.000 0.289 191 S C 1.000 175.619 174.600 0.031 0.000 1.143 191 S CA -0.511 57.717 58.200 0.046 0.000 1.067 191 S CB 1.235 64.561 63.200 0.210 0.000 0.964 191 S HN 0.250 nan 8.310 nan 0.000 0.485 192 V N 5.559 125.482 119.914 0.014 0.000 2.380 192 V HA -0.131 3.989 4.120 -0.000 0.000 0.251 192 V C 2.171 178.284 176.094 0.032 0.000 1.063 192 V CA 2.826 65.133 62.300 0.012 0.000 1.055 192 V CB -0.867 30.964 31.823 0.015 0.000 0.657 192 V HN 0.972 nan 8.190 nan 0.000 0.455 193 S N -0.005 115.743 115.700 0.081 0.000 2.343 193 S HA -0.164 4.306 4.470 -0.000 0.000 0.219 193 S C 2.183 176.830 174.600 0.080 0.000 1.033 193 S CA 1.636 59.901 58.200 0.107 0.000 1.014 193 S CB -0.714 62.579 63.200 0.156 0.000 0.915 193 S HN 0.892 nan 8.310 nan 0.000 0.435 194 A N 1.878 124.794 122.820 0.159 0.000 1.917 194 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 194 A C 2.155 179.665 177.584 -0.123 0.000 1.182 194 A CA 1.597 53.620 52.037 -0.023 0.000 0.633 194 A CB -0.553 18.324 19.000 -0.205 0.000 0.819 194 A HN 0.430 nan 8.150 nan 0.000 0.448 195 R N -0.768 119.684 120.500 -0.081 0.000 2.070 195 R HA -0.067 4.273 4.340 -0.000 0.000 0.232 195 R C 2.171 178.388 176.300 -0.139 0.000 1.138 195 R CA 1.573 57.618 56.100 -0.092 0.000 0.936 195 R CB -0.737 29.526 30.300 -0.062 0.000 0.839 195 R HN 0.526 nan 8.270 nan 0.000 0.429 196 L N 0.279 121.413 121.223 -0.150 0.000 2.089 196 L HA -0.250 4.090 4.340 -0.000 0.000 0.213 196 L C 2.798 179.482 176.870 -0.310 0.000 1.079 196 L CA 1.496 56.173 54.840 -0.273 0.000 0.758 196 L CB -0.406 41.501 42.059 -0.253 0.000 0.891 196 L HN 0.220 nan 8.230 nan 0.000 0.433 197 R N -0.194 120.116 120.500 -0.316 0.000 2.073 197 R HA -0.163 4.177 4.340 -0.000 0.000 0.229 197 R C 2.277 178.131 176.300 -0.744 0.000 1.120 197 R CA 1.191 56.946 56.100 -0.576 0.000 0.967 197 R CB -0.165 29.720 30.300 -0.691 0.000 0.862 197 R HN 0.180 nan 8.270 nan 0.000 0.436 198 L N 0.419 121.388 121.223 -0.423 0.000 2.027 198 L HA 0.003 4.343 4.340 -0.000 0.000 0.206 198 L C 2.151 179.056 176.870 0.060 0.000 1.074 198 L CA 2.165 56.932 54.840 -0.121 0.000 0.745 198 L CB -0.705 41.379 42.059 0.041 0.000 0.898 198 L HN 0.181 nan 8.230 nan 0.000 0.433 199 A N -0.485 122.338 122.820 0.005 0.000 1.972 199 A HA -0.056 4.264 4.320 -0.000 0.000 0.219 199 A C 2.311 179.924 177.584 0.048 0.000 1.169 199 A CA 1.466 53.538 52.037 0.059 0.000 0.635 199 A CB -1.558 17.419 19.000 -0.038 0.000 0.810 199 A HN 0.556 nan 8.150 nan 0.000 0.446 200 G N -1.231 107.541 108.800 -0.047 0.000 2.421 200 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.216 200 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.216 200 G C 1.371 176.417 174.900 0.242 0.000 1.171 200 G CA 0.927 46.063 45.100 0.062 0.000 0.775 200 G HN 0.549 nan 8.290 nan 0.000 0.543 201 W N 0.931 122.300 121.300 0.114 0.000 2.333 201 W HA -0.042 4.618 4.660 -0.000 0.000 0.316 201 W C 2.597 179.117 176.519 0.001 0.000 1.215 201 W CA 1.128 58.504 57.345 0.051 0.000 1.278 201 W CB -1.304 28.099 29.460 -0.096 0.000 1.154 201 W HN 0.340 nan 8.180 nan 0.000 0.486 202 H N 0.034 119.272 119.070 0.281 0.000 2.319 202 H HA -0.172 4.384 4.556 -0.000 0.000 0.297 202 H C 2.112 177.468 175.328 0.048 0.000 1.097 202 H CA 2.185 58.313 56.048 0.133 0.000 1.285 202 H CB -0.527 29.282 29.762 0.078 0.000 1.368 202 H HN 0.179 nan 8.280 nan 0.000 0.495 203 K N 0.454 120.906 120.400 0.086 0.000 2.020 203 K HA -0.207 4.113 4.320 -0.000 0.000 0.212 203 K C 1.926 178.352 176.600 -0.289 0.000 1.050 203 K CA 1.769 57.952 56.287 -0.173 0.000 0.929 203 K CB -0.206 32.060 32.500 -0.390 0.000 0.714 203 K HN 0.187 nan 8.250 nan 0.000 0.443 204 Y N 0.808 121.183 120.300 0.126 0.000 2.373 204 Y HA -0.038 4.512 4.550 -0.000 0.000 0.293 204 Y C 2.008 177.968 175.900 0.099 0.000 1.129 204 Y CA 0.646 58.813 58.100 0.112 0.000 1.226 204 Y CB -0.052 38.487 38.460 0.131 0.000 1.000 204 Y HN 0.034 nan 8.280 nan 0.000 0.549 205 L N -1.075 120.264 121.223 0.193 0.000 2.093 205 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 205 L C 2.226 179.152 176.870 0.094 0.000 1.085 205 L CA 1.472 56.390 54.840 0.130 0.000 0.755 205 L CB -0.660 41.455 42.059 0.094 0.000 0.904 205 L HN 0.192 nan 8.230 nan 0.000 0.435 206 T N -0.749 113.852 114.554 0.078 0.000 2.737 206 T HA -0.157 4.193 4.350 -0.000 0.000 0.265 206 T C 1.995 176.715 174.700 0.034 0.000 1.038 206 T CA 1.055 63.184 62.100 0.048 0.000 1.144 206 T CB -0.122 68.761 68.868 0.026 0.000 0.866 206 T HN 0.264 nan 8.240 nan 0.000 0.434 207 R N 1.291 121.805 120.500 0.023 0.000 2.127 207 R HA 0.015 4.355 4.340 -0.000 0.000 0.238 207 R C 1.596 177.935 176.300 0.065 0.000 1.134 207 R CA 0.922 57.044 56.100 0.037 0.000 0.975 207 R CB -0.172 30.159 30.300 0.052 0.000 0.865 207 R HN 0.334 nan 8.270 nan 0.000 0.447 208 N N 1.406 120.156 118.700 0.083 0.000 2.313 208 N HA -0.021 4.719 4.740 -0.000 0.000 0.207 208 N C -0.563 174.980 175.510 0.055 0.000 1.141 208 N CA 0.148 53.243 53.050 0.075 0.000 0.830 208 N CB 0.516 39.058 38.487 0.092 0.000 1.008 208 N HN 0.215 nan 8.380 nan 0.000 0.481 209 Q N 0.189 120.017 119.800 0.047 0.000 2.452 209 Q HA -0.180 4.160 4.340 -0.000 0.000 0.318 209 Q C -0.790 175.233 176.000 0.037 0.000 1.386 209 Q CA 0.743 56.568 55.803 0.037 0.000 0.872 209 Q CB -1.618 27.137 28.738 0.029 0.000 1.151 209 Q HN 0.459 nan 8.270 nan 0.000 0.417 210 I N 0.550 121.147 120.570 0.045 0.000 2.569 210 I HA 0.249 4.419 4.170 -0.000 0.000 0.290 210 I C -0.098 176.048 176.117 0.048 0.000 1.088 210 I CA -0.663 60.661 61.300 0.040 0.000 1.047 210 I CB 2.085 40.108 38.000 0.038 0.000 1.237 210 I HN 0.100 nan 8.210 nan 0.000 0.421 211 Q N 6.773 126.598 119.800 0.042 0.000 2.293 211 Q HA 0.410 4.750 4.340 -0.000 0.000 0.261 211 Q C -2.299 173.724 176.000 0.038 0.000 0.960 211 Q CA -1.810 54.027 55.803 0.058 0.000 0.882 211 Q CB 1.842 30.610 28.738 0.050 0.000 1.275 211 Q HN 0.329 nan 8.270 nan 0.000 0.445 212 P HA -0.051 nan 4.420 nan 0.000 0.267 212 P C 0.314 177.616 177.300 0.004 0.000 1.200 212 P CA 0.344 63.440 63.100 -0.007 0.000 0.772 212 P CB 0.600 32.278 31.700 -0.036 0.000 0.855 213 I N -1.185 119.375 120.570 -0.017 0.000 3.646 213 I HA 0.444 4.614 4.170 -0.000 0.000 0.301 213 I C 0.328 176.436 176.117 -0.014 0.000 1.276 213 I CA -0.085 61.208 61.300 -0.011 0.000 1.254 213 I CB -0.250 37.740 38.000 -0.017 0.000 1.020 213 I HN 0.348 nan 8.210 nan 0.000 0.473 214 A N 1.739 124.549 122.820 -0.016 0.000 2.602 214 A HA 0.513 4.833 4.320 -0.000 0.000 0.301 214 A C -1.159 176.413 177.584 -0.020 0.000 0.972 214 A CA -0.684 51.344 52.037 -0.015 0.000 0.704 214 A CB 0.400 19.382 19.000 -0.030 0.000 1.264 214 A HN 0.529 nan 8.150 nan 0.000 0.410 215 E N 1.299 121.501 120.200 0.003 0.000 2.331 215 E HA 0.840 5.190 4.350 -0.000 0.000 0.275 215 E C -0.728 175.878 176.600 0.010 0.000 0.895 215 E CA -0.948 55.458 56.400 0.011 0.000 0.753 215 E CB 2.094 31.846 29.700 0.087 0.000 1.216 215 E HN 0.683 nan 8.360 nan 0.000 0.434 216 R N 0.715 121.215 120.500 -0.002 0.000 2.905 216 R HA 0.453 4.793 4.340 -0.000 0.000 0.260 216 R C -1.201 175.092 176.300 -0.010 0.000 1.086 216 R CA -1.003 55.090 56.100 -0.011 0.000 0.978 216 R CB 2.177 32.457 30.300 -0.033 0.000 1.215 216 R HN 0.713 nan 8.270 nan 0.000 0.480 217 E N -0.071 120.108 120.200 -0.035 0.000 2.224 217 E HA 0.483 4.833 4.350 -0.000 0.000 0.265 217 E C -1.001 175.545 176.600 -0.091 0.000 0.878 217 E CA -0.654 55.705 56.400 -0.068 0.000 0.759 217 E CB 1.783 31.440 29.700 -0.071 0.000 1.164 217 E HN 0.704 nan 8.360 nan 0.000 0.414 218 G N 2.072 110.791 108.800 -0.136 0.000 3.119 218 G HA2 0.324 4.284 3.960 -0.000 0.000 0.206 218 G HA3 0.324 4.284 3.960 -0.000 0.000 0.206 218 G C -0.464 174.305 174.900 -0.219 0.000 1.313 218 G CA -0.186 44.838 45.100 -0.128 0.000 1.010 218 G HN 0.677 nan 8.290 nan 0.000 0.578 219 D N -3.467 116.826 120.400 -0.179 0.000 2.692 219 D HA 0.094 4.734 4.640 -0.000 0.000 0.290 219 D C 0.401 176.681 176.300 -0.033 0.000 1.455 219 D CA -0.774 53.097 54.000 -0.215 0.000 0.796 219 D CB -0.740 40.023 40.800 -0.062 0.000 1.131 219 D HN 0.728 nan 8.370 nan 0.000 0.467 220 W N -0.105 121.201 121.300 0.010 0.000 1.000 220 W HA -0.316 4.344 4.660 -0.000 0.000 0.227 220 W C 0.794 177.303 176.519 -0.016 0.000 0.947 220 W CA 0.440 57.785 57.345 -0.000 0.000 0.364 220 W CB -1.657 27.794 29.460 -0.015 0.000 1.946 220 W HN 0.238 nan 8.180 nan 0.000 1.229 221 S N 0.913 116.735 115.700 0.204 0.000 2.614 221 S HA 0.696 5.166 4.470 -0.000 0.000 0.265 221 S C 0.935 175.592 174.600 0.094 0.000 1.303 221 S CA -0.068 58.197 58.200 0.108 0.000 1.000 221 S CB 1.830 65.078 63.200 0.079 0.000 0.935 221 S HN 0.571 nan 8.310 nan 0.000 0.551 222 A N 1.439 124.296 122.820 0.062 0.000 1.975 222 A HA 0.084 4.404 4.320 -0.000 0.000 0.215 222 A C 2.013 179.650 177.584 0.089 0.000 1.170 222 A CA 1.148 53.220 52.037 0.059 0.000 0.656 222 A CB -0.825 18.184 19.000 0.014 0.000 0.821 222 A HN 0.846 nan 8.150 nan 0.000 0.449 223 M N 1.227 120.874 119.600 0.079 0.000 2.117 223 M HA -0.135 4.345 4.480 -0.000 0.000 0.262 223 M C 2.309 178.701 176.300 0.154 0.000 1.065 223 M CA 2.279 57.652 55.300 0.121 0.000 1.114 223 M CB -0.628 32.019 32.600 0.078 0.000 1.361 223 M HN 0.533 nan 8.290 nan 0.000 0.408 224 S N -1.054 114.703 115.700 0.094 0.000 2.383 224 S HA -0.028 4.442 4.470 -0.000 0.000 0.227 224 S C 2.179 176.811 174.600 0.054 0.000 1.026 224 S CA 1.124 59.358 58.200 0.058 0.000 0.981 224 S CB -1.651 61.563 63.200 0.024 0.000 0.818 224 S HN 0.560 nan 8.310 nan 0.000 0.472 225 G N 0.455 109.304 108.800 0.080 0.000 2.422 225 G HA2 -0.102 3.858 3.960 -0.000 0.000 0.218 225 G HA3 -0.102 3.858 3.960 -0.000 0.000 0.218 225 G C 1.182 176.130 174.900 0.081 0.000 1.146 225 G CA 0.758 45.900 45.100 0.071 0.000 0.769 225 G HN 0.537 nan 8.290 nan 0.000 0.547 226 F N 1.200 121.142 119.950 -0.014 0.000 2.128 226 F HA 0.031 4.558 4.527 -0.000 0.000 0.295 226 F C 2.873 178.663 175.800 -0.016 0.000 1.100 226 F CA 1.705 59.694 58.000 -0.018 0.000 1.260 226 F CB -0.222 38.767 39.000 -0.019 0.000 1.009 226 F HN 0.183 nan 8.300 nan 0.000 0.476 227 Q N -0.338 119.401 119.800 -0.102 0.000 2.079 227 Q HA -0.197 4.143 4.340 -0.000 0.000 0.200 227 Q C 2.239 178.122 176.000 -0.195 0.000 0.974 227 Q CA 1.409 57.091 55.803 -0.200 0.000 0.840 227 Q CB -0.274 28.451 28.738 -0.022 0.000 0.898 227 Q HN 0.424 nan 8.270 nan 0.000 0.430 228 Q N 0.018 119.750 119.800 -0.114 0.000 1.993 228 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 228 Q C 2.203 178.126 176.000 -0.128 0.000 0.984 228 Q CA 1.792 57.536 55.803 -0.098 0.000 0.837 228 Q CB -0.797 27.905 28.738 -0.061 0.000 0.902 228 Q HN 0.372 nan 8.270 nan 0.000 0.423 229 T N 1.475 115.946 114.554 -0.138 0.000 2.803 229 T HA -0.142 4.208 4.350 -0.000 0.000 0.269 229 T C 1.782 176.369 174.700 -0.189 0.000 1.052 229 T CA 1.332 63.350 62.100 -0.138 0.000 1.136 229 T CB -0.139 68.666 68.868 -0.104 0.000 0.864 229 T HN 0.222 nan 8.240 nan 0.000 0.467 230 M N 0.454 119.866 119.600 -0.314 0.000 2.160 230 M HA -0.064 4.416 4.480 -0.000 0.000 0.264 230 M C 2.468 178.648 176.300 -0.201 0.000 1.073 230 M CA 1.304 56.411 55.300 -0.322 0.000 1.142 230 M CB -0.125 32.131 32.600 -0.573 0.000 1.358 230 M HN 0.204 nan 8.290 nan 0.000 0.422 231 Q N -0.037 119.654 119.800 -0.181 0.000 2.077 231 Q HA -0.296 4.043 4.340 -0.000 0.000 0.206 231 Q C 2.083 178.028 176.000 -0.091 0.000 0.989 231 Q CA 2.367 58.101 55.803 -0.115 0.000 0.853 231 Q CB -0.476 28.206 28.738 -0.093 0.000 0.907 231 Q HN 0.606 nan 8.270 nan 0.000 0.418 232 M N 0.711 120.255 119.600 -0.093 0.000 2.082 232 M HA -0.244 4.236 4.480 -0.000 0.000 0.258 232 M C 2.009 178.269 176.300 -0.067 0.000 1.071 232 M CA 1.714 56.970 55.300 -0.073 0.000 1.103 232 M CB -0.142 32.414 32.600 -0.074 0.000 1.307 232 M HN 0.217 nan 8.290 nan 0.000 0.409 233 L N 0.455 121.632 121.223 -0.078 0.000 2.127 233 L HA -0.265 4.075 4.340 -0.000 0.000 0.211 233 L C 2.106 178.943 176.870 -0.054 0.000 1.089 233 L CA 1.046 55.848 54.840 -0.062 0.000 0.757 233 L CB -1.123 40.896 42.059 -0.067 0.000 0.899 233 L HN 0.446 nan 8.230 nan 0.000 0.434 234 N N 0.143 118.805 118.700 -0.064 0.000 2.244 234 N HA -0.167 4.572 4.740 -0.000 0.000 0.183 234 N C 1.574 177.061 175.510 -0.039 0.000 1.016 234 N CA 1.049 54.069 53.050 -0.050 0.000 0.866 234 N CB -0.138 38.314 38.487 -0.057 0.000 0.980 234 N HN 0.448 nan 8.380 nan 0.000 0.430 235 E N -0.224 119.951 120.200 -0.041 0.000 2.478 235 E HA 0.006 4.356 4.350 -0.000 0.000 0.198 235 E C 0.833 177.417 176.600 -0.027 0.000 1.046 235 E CA 0.445 56.826 56.400 -0.032 0.000 0.870 235 E CB 0.008 29.688 29.700 -0.033 0.000 0.818 235 E HN 0.472 nan 8.360 nan 0.000 0.527 236 G N 1.316 110.099 108.800 -0.029 0.000 2.176 236 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.232 236 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.232 236 G C 0.322 175.208 174.900 -0.024 0.000 0.986 236 G CA -0.131 44.955 45.100 -0.023 0.000 0.643 236 G HN 0.207 nan 8.290 nan 0.000 0.522 237 I N 1.660 122.213 120.570 -0.028 0.000 2.436 237 I HA 0.373 4.543 4.170 -0.000 0.000 0.289 237 I C 0.149 176.247 176.117 -0.032 0.000 1.083 237 I CA -0.239 61.044 61.300 -0.028 0.000 1.372 237 I CB 1.277 39.258 38.000 -0.032 0.000 1.408 237 I HN -0.105 nan 8.210 nan 0.000 0.516 238 V N 8.657 128.556 119.914 -0.025 0.000 2.340 238 V HA 0.304 4.424 4.120 -0.000 0.000 0.277 238 V C -1.817 174.264 176.094 -0.021 0.000 1.017 238 V CA -1.214 61.071 62.300 -0.024 0.000 0.820 238 V CB 1.184 32.997 31.823 -0.017 0.000 1.028 238 V HN 0.642 nan 8.190 nan 0.000 0.436 239 P HA 0.307 nan 4.420 nan 0.000 0.278 239 P C 0.602 177.891 177.300 -0.019 0.000 1.266 239 P CA -0.201 62.879 63.100 -0.034 0.000 0.807 239 P CB 1.432 33.092 31.700 -0.068 0.000 1.094 240 T N -3.632 110.924 114.554 0.003 0.000 3.040 240 T HA 0.537 4.887 4.350 -0.000 0.000 0.250 240 T C 0.550 175.192 174.700 -0.096 0.000 1.058 240 T CA 0.117 62.259 62.100 0.071 0.000 0.988 240 T CB -0.112 68.910 68.868 0.257 0.000 0.993 240 T HN 0.699 nan 8.240 nan 0.000 0.519 241 A N 0.622 123.300 122.820 -0.236 0.000 2.612 241 A HA 0.780 5.100 4.320 -0.000 0.000 0.293 241 A C -1.437 175.994 177.584 -0.255 0.000 1.075 241 A CA -1.036 50.766 52.037 -0.391 0.000 0.680 241 A CB 1.370 19.865 19.000 -0.842 0.000 1.279 241 A HN 0.311 nan 8.150 nan 0.000 0.411 242 M N 1.072 120.534 119.600 -0.229 0.000 2.501 242 M HA 0.521 5.001 4.480 -0.000 0.000 0.293 242 M C -1.512 174.631 176.300 -0.261 0.000 1.192 242 M CA -0.297 54.869 55.300 -0.223 0.000 0.886 242 M CB 2.319 34.828 32.600 -0.151 0.000 1.710 242 M HN 0.548 nan 8.290 nan 0.000 0.457 243 L N 2.959 123.925 121.223 -0.428 0.000 2.316 243 L HA 0.620 4.960 4.340 -0.000 0.000 0.280 243 L C -1.073 175.454 176.870 -0.572 0.000 1.006 243 L CA -0.833 53.647 54.840 -0.600 0.000 0.836 243 L CB 1.644 42.947 42.059 -1.261 0.000 1.221 243 L HN 0.402 nan 8.230 nan 0.000 0.418 244 V N 2.237 122.115 119.914 -0.059 0.000 2.547 244 V HA 0.342 4.462 4.120 -0.000 0.000 0.299 244 V C 1.029 177.477 176.094 0.589 0.000 1.040 244 V CA -0.345 62.068 62.300 0.188 0.000 0.913 244 V CB 1.665 33.582 31.823 0.156 0.000 0.992 244 V HN 0.882 nan 8.190 nan 0.000 0.449 245 A N 3.593 126.794 122.820 0.635 0.000 2.178 245 A HA 0.011 4.331 4.320 -0.000 0.000 0.218 245 A C 0.829 178.725 177.584 0.521 0.000 1.157 245 A CA 1.589 53.921 52.037 0.492 0.000 0.689 245 A CB -0.592 18.543 19.000 0.225 0.000 0.787 245 A HN 1.069 nan 8.150 nan 0.000 0.465 246 N N -2.571 116.433 118.700 0.508 0.000 3.265 246 N HA 0.031 4.771 4.740 -0.000 0.000 0.235 246 N C -1.024 174.698 175.510 0.353 0.000 1.343 246 N CA -0.086 53.234 53.050 0.451 0.000 0.904 246 N CB -0.069 38.682 38.487 0.439 0.000 1.492 246 N HN -0.162 nan 8.380 nan 0.000 0.504 247 D N 0.634 121.222 120.400 0.313 0.000 2.149 247 D HA -0.135 4.505 4.640 -0.000 0.000 0.198 247 D C 1.383 177.888 176.300 0.342 0.000 0.990 247 D CA 1.667 55.866 54.000 0.331 0.000 0.839 247 D CB 0.225 41.206 40.800 0.302 0.000 0.948 247 D HN 0.573 nan 8.370 nan 0.000 0.460 248 Q N -0.146 119.806 119.800 0.254 0.000 1.993 248 Q HA -0.092 4.248 4.340 -0.000 0.000 0.202 248 Q C 2.416 178.492 176.000 0.126 0.000 0.984 248 Q CA 1.021 56.923 55.803 0.166 0.000 0.837 248 Q CB -0.192 28.569 28.738 0.039 0.000 0.902 248 Q HN 0.328 nan 8.270 nan 0.000 0.423 249 M N 0.233 119.937 119.600 0.173 0.000 2.149 249 M HA -0.193 4.287 4.480 -0.000 0.000 0.261 249 M C 2.395 178.764 176.300 0.115 0.000 1.064 249 M CA 1.426 56.812 55.300 0.143 0.000 1.102 249 M CB -0.460 32.242 32.600 0.170 0.000 1.369 249 M HN 0.266 nan 8.290 nan 0.000 0.408 250 A N 0.443 123.355 122.820 0.153 0.000 1.948 250 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 250 A C 2.089 179.701 177.584 0.046 0.000 1.177 250 A CA 1.641 53.756 52.037 0.130 0.000 0.636 250 A CB -0.849 18.273 19.000 0.203 0.000 0.815 250 A HN 0.480 nan 8.150 nan 0.000 0.449 251 L N 0.009 121.205 121.223 -0.045 0.000 2.046 251 L HA -0.009 4.331 4.340 -0.000 0.000 0.208 251 L C 2.333 179.124 176.870 -0.131 0.000 1.077 251 L CA 2.386 57.038 54.840 -0.314 0.000 0.747 251 L CB -1.057 40.622 42.059 -0.633 0.000 0.896 251 L HN 0.273 nan 8.230 nan 0.000 0.432 252 G N -1.041 107.750 108.800 -0.016 0.000 2.404 252 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.215 252 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.215 252 G C 1.618 176.609 174.900 0.152 0.000 1.174 252 G CA 0.842 46.000 45.100 0.096 0.000 0.780 252 G HN 0.650 nan 8.290 nan 0.000 0.537 253 A N 1.039 123.907 122.820 0.081 0.000 1.873 253 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 253 A C 2.474 180.091 177.584 0.056 0.000 1.193 253 A CA 2.178 54.246 52.037 0.051 0.000 0.629 253 A CB -0.505 18.509 19.000 0.024 0.000 0.826 253 A HN 0.384 nan 8.150 nan 0.000 0.447 254 M N -1.444 118.178 119.600 0.036 0.000 2.195 254 M HA -0.192 4.288 4.480 -0.000 0.000 0.260 254 M C 2.346 178.678 176.300 0.053 0.000 1.066 254 M CA 1.923 57.240 55.300 0.030 0.000 1.089 254 M CB -0.333 32.269 32.600 0.004 0.000 1.377 254 M HN 0.490 nan 8.290 nan 0.000 0.411 255 R N 0.484 121.037 120.500 0.088 0.000 2.062 255 R HA -0.072 4.268 4.340 -0.000 0.000 0.229 255 R C 2.268 178.718 176.300 0.249 0.000 1.128 255 R CA 1.426 57.600 56.100 0.124 0.000 0.960 255 R CB -0.229 30.104 30.300 0.055 0.000 0.855 255 R HN 0.355 nan 8.270 nan 0.000 0.432 256 A N 1.345 124.375 122.820 0.350 0.000 1.908 256 A HA -0.165 4.154 4.320 -0.000 0.000 0.218 256 A C 2.147 179.771 177.584 0.068 0.000 1.181 256 A CA 1.479 53.616 52.037 0.167 0.000 0.627 256 A CB -0.565 18.331 19.000 -0.173 0.000 0.818 256 A HN 0.352 nan 8.150 nan 0.000 0.445 257 I N -0.619 119.979 120.570 0.046 0.000 2.127 257 I HA -0.261 3.909 4.170 -0.000 0.000 0.241 257 I C 2.664 178.803 176.117 0.035 0.000 1.075 257 I CA 1.898 63.212 61.300 0.022 0.000 1.334 257 I CB -0.898 37.111 38.000 0.016 0.000 1.040 257 I HN 0.267 nan 8.210 nan 0.000 0.405 258 T N 0.485 115.069 114.554 0.050 0.000 2.652 258 T HA -0.200 4.150 4.350 -0.000 0.000 0.267 258 T C 1.499 176.229 174.700 0.049 0.000 1.039 258 T CA 1.417 63.543 62.100 0.044 0.000 1.153 258 T CB -0.374 68.519 68.868 0.041 0.000 0.863 258 T HN 0.439 nan 8.240 nan 0.000 0.428 259 E N 1.087 121.333 120.200 0.077 0.000 2.515 259 E HA 0.034 4.384 4.350 -0.000 0.000 0.201 259 E C 0.989 177.623 176.600 0.056 0.000 1.071 259 E CA 0.189 56.637 56.400 0.080 0.000 0.880 259 E CB -0.012 29.774 29.700 0.143 0.000 0.828 259 E HN 0.223 nan 8.360 nan 0.000 0.540 260 S N -0.133 115.590 115.700 0.038 0.000 2.588 260 S HA 0.232 4.702 4.470 -0.000 0.000 0.245 260 S C 1.054 175.662 174.600 0.014 0.000 1.021 260 S CA 0.251 58.461 58.200 0.017 0.000 1.006 260 S CB 0.843 64.044 63.200 0.001 0.000 0.830 260 S HN 0.493 nan 8.310 nan 0.000 0.468 261 G N 1.617 110.429 108.800 0.020 0.000 2.225 261 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.272 261 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.272 261 G C -0.023 174.885 174.900 0.014 0.000 0.996 261 G CA 0.536 45.645 45.100 0.016 0.000 0.710 261 G HN 0.514 nan 8.290 nan 0.000 0.522 262 L N -0.578 120.654 121.223 0.015 0.000 2.325 262 L HA 0.580 4.920 4.340 -0.000 0.000 0.278 262 L C 0.896 177.777 176.870 0.019 0.000 1.023 262 L CA -1.090 53.758 54.840 0.014 0.000 0.811 262 L CB 1.466 43.530 42.059 0.009 0.000 1.249 262 L HN 0.047 nan 8.230 nan 0.000 0.431 263 R N 1.728 122.240 120.500 0.019 0.000 2.234 263 R HA 0.327 4.667 4.340 -0.000 0.000 0.324 263 R C -0.772 175.544 176.300 0.026 0.000 1.054 263 R CA -0.634 55.480 56.100 0.023 0.000 0.912 263 R CB 1.133 31.447 30.300 0.023 0.000 1.030 263 R HN 0.302 nan 8.270 nan 0.000 0.455 264 V N 3.954 123.885 119.914 0.030 0.000 2.529 264 V HA 0.123 4.243 4.120 -0.000 0.000 0.292 264 V C 1.416 177.533 176.094 0.039 0.000 1.028 264 V CA 1.806 64.126 62.300 0.032 0.000 1.074 264 V CB 0.510 32.356 31.823 0.038 0.000 0.958 264 V HN 1.160 nan 8.190 nan 0.000 0.481 265 G N 4.956 113.780 108.800 0.040 0.000 3.922 265 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.208 265 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.208 265 G C 1.120 176.055 174.900 0.058 0.000 1.491 265 G CA 0.401 45.533 45.100 0.054 0.000 1.017 265 G HN 1.235 nan 8.290 nan 0.000 0.603 266 A N 0.095 122.941 122.820 0.044 0.000 1.930 266 A HA 0.214 4.534 4.320 -0.000 0.000 0.217 266 A C 1.907 179.514 177.584 0.040 0.000 1.175 266 A CA 2.708 54.767 52.037 0.037 0.000 0.627 266 A CB -0.350 18.666 19.000 0.027 0.000 0.815 266 A HN 0.504 nan 8.150 nan 0.000 0.443 267 D N -1.210 119.212 120.400 0.037 0.000 2.652 267 D HA 0.231 4.871 4.640 -0.000 0.000 0.261 267 D C 0.336 176.660 176.300 0.041 0.000 1.024 267 D CA 0.589 54.610 54.000 0.034 0.000 0.958 267 D CB 0.149 40.962 40.800 0.021 0.000 1.113 267 D HN 0.337 nan 8.370 nan 0.000 0.471 268 I N 1.408 121.993 120.570 0.025 0.000 2.437 268 I HA 0.191 4.361 4.170 -0.000 0.000 0.279 268 I C -0.318 175.790 176.117 -0.015 0.000 1.028 268 I CA -0.377 60.922 61.300 -0.002 0.000 1.142 268 I CB 1.599 39.588 38.000 -0.018 0.000 1.266 268 I HN -0.243 nan 8.210 nan 0.000 0.461 269 S N 4.221 119.896 115.700 -0.042 0.000 2.579 269 S HA 0.401 4.871 4.470 -0.000 0.000 0.275 269 S C -0.009 174.540 174.600 -0.084 0.000 1.345 269 S CA -0.356 57.814 58.200 -0.051 0.000 1.031 269 S CB 1.382 64.523 63.200 -0.099 0.000 0.892 269 S HN 0.350 nan 8.310 nan 0.000 0.529 270 V N 2.820 122.720 119.914 -0.023 0.000 2.760 270 V HA 0.472 4.592 4.120 -0.000 0.000 0.309 270 V C -0.823 175.289 176.094 0.029 0.000 1.077 270 V CA -0.664 61.628 62.300 -0.013 0.000 0.910 270 V CB 2.143 33.979 31.823 0.022 0.000 1.008 270 V HN 0.636 nan 8.190 nan 0.000 0.424 271 V N 3.659 123.589 119.914 0.026 0.000 2.409 271 V HA 0.701 4.821 4.120 -0.000 0.000 0.290 271 V C 0.742 176.917 176.094 0.136 0.000 1.017 271 V CA -0.080 62.266 62.300 0.077 0.000 0.841 271 V CB 1.365 33.237 31.823 0.082 0.000 1.003 271 V HN 0.970 nan 8.190 nan 0.000 0.426 272 G N 2.585 111.478 108.800 0.156 0.000 2.494 272 G HA2 0.456 4.416 3.960 -0.000 0.000 0.270 272 G HA3 0.456 4.416 3.960 -0.000 0.000 0.270 272 G C -1.529 173.547 174.900 0.293 0.000 1.423 272 G CA -0.164 45.077 45.100 0.234 0.000 1.055 272 G HN 0.550 nan 8.290 nan 0.000 0.536 273 Y N -1.038 119.369 120.300 0.178 0.000 2.436 273 Y HA 0.395 4.945 4.550 -0.000 0.000 0.327 273 Y C 0.003 175.966 175.900 0.107 0.000 1.138 273 Y CA -0.294 57.893 58.100 0.144 0.000 1.042 273 Y CB 1.988 40.577 38.460 0.214 0.000 1.302 273 Y HN 0.699 nan 8.280 nan 0.000 0.439 274 D N 1.745 122.193 120.400 0.080 0.000 2.115 274 D HA -0.184 4.456 4.640 -0.000 0.000 0.255 274 D C -0.337 175.959 176.300 -0.006 0.000 0.737 274 D CA 1.445 55.516 54.000 0.118 0.000 1.494 274 D CB -0.930 40.073 40.800 0.339 0.000 1.394 274 D HN 0.664 nan 8.370 nan 0.000 0.738 275 D N 0.575 120.998 120.400 0.038 0.000 2.823 275 D HA -0.120 4.520 4.640 -0.000 0.000 0.248 275 D C -0.052 176.297 176.300 0.082 0.000 1.076 275 D CA 1.466 55.463 54.000 -0.005 0.000 0.760 275 D CB -1.205 39.539 40.800 -0.094 0.000 1.065 275 D HN 0.510 nan 8.370 nan 0.000 0.432 276 T N -2.332 112.296 114.554 0.124 0.000 2.701 276 T HA 0.264 4.614 4.350 -0.000 0.000 0.303 276 T C 1.371 176.081 174.700 0.017 0.000 1.030 276 T CA 0.204 62.379 62.100 0.125 0.000 1.010 276 T CB 1.102 70.057 68.868 0.145 0.000 1.007 276 T HN 0.132 nan 8.240 nan 0.000 0.532 277 E N 0.690 120.884 120.200 -0.009 0.000 2.021 277 E HA -0.160 4.190 4.350 -0.000 0.000 0.200 277 E C 1.797 178.331 176.600 -0.110 0.000 1.015 277 E CA 1.889 58.257 56.400 -0.054 0.000 0.824 277 E CB -0.675 28.988 29.700 -0.063 0.000 0.762 277 E HN 0.731 nan 8.360 nan 0.000 0.454 278 D N -0.432 119.893 120.400 -0.125 0.000 2.190 278 D HA -0.169 4.471 4.640 -0.000 0.000 0.200 278 D C 1.975 177.956 176.300 -0.531 0.000 0.992 278 D CA 1.432 55.325 54.000 -0.180 0.000 0.854 278 D CB -0.671 40.127 40.800 -0.003 0.000 0.936 278 D HN 0.303 nan 8.370 nan 0.000 0.462 279 S N 0.467 115.742 115.700 -0.709 0.000 2.407 279 S HA -0.248 4.222 4.470 -0.000 0.000 0.235 279 S C 1.908 176.147 174.600 -0.602 0.000 1.036 279 S CA 1.699 59.252 58.200 -1.079 0.000 1.013 279 S CB -0.735 62.202 63.200 -0.438 0.000 0.820 279 S HN 0.323 nan 8.310 nan 0.000 0.476 280 S N -0.822 114.688 115.700 -0.317 0.000 2.603 280 S HA 0.115 4.585 4.470 -0.000 0.000 0.229 280 S C 1.074 175.607 174.600 -0.112 0.000 0.972 280 S CA 0.317 58.419 58.200 -0.164 0.000 0.935 280 S CB -0.860 62.276 63.200 -0.106 0.000 0.769 280 S HN 0.638 nan 8.310 nan 0.000 0.536 281 C N 1.247 120.463 119.300 -0.139 0.000 3.098 281 C HA 0.510 4.970 4.460 -0.000 0.000 0.265 281 C C -0.207 174.852 174.990 0.115 0.000 1.572 281 C CA -1.138 57.871 59.018 -0.014 0.000 1.788 281 C CB -1.623 26.114 27.740 -0.006 0.000 2.982 281 C HN 0.472 nan 8.230 nan 0.000 0.532 282 Y N 0.950 121.265 120.300 0.025 0.000 2.240 282 Y HA 0.497 5.047 4.550 -0.000 0.000 0.341 282 Y C 0.658 176.573 175.900 0.025 0.000 1.326 282 Y CA -0.957 57.161 58.100 0.030 0.000 1.569 282 Y CB 0.268 38.752 38.460 0.041 0.000 1.426 282 Y HN 0.068 nan 8.280 nan 0.000 0.587 283 I N 4.131 124.817 120.570 0.193 0.000 2.420 283 I HA 0.255 4.425 4.170 -0.000 0.000 0.282 283 I C -2.287 173.881 176.117 0.085 0.000 1.019 283 I CA -1.885 59.479 61.300 0.108 0.000 1.130 283 I CB 1.494 39.535 38.000 0.069 0.000 1.262 283 I HN 0.312 nan 8.210 nan 0.000 0.454 284 P HA 0.387 nan 4.420 nan 0.000 0.279 284 P C -2.727 174.641 177.300 0.113 0.000 1.276 284 P CA -2.074 61.077 63.100 0.084 0.000 0.801 284 P CB -0.101 31.637 31.700 0.063 0.000 1.127 285 P HA -0.018 nan 4.420 nan 0.000 0.260 285 P C -0.192 177.152 177.300 0.073 0.000 1.172 285 P CA 0.275 63.412 63.100 0.062 0.000 0.760 285 P CB 0.018 31.730 31.700 0.021 0.000 0.773 286 L N 4.974 126.248 121.223 0.085 0.000 2.360 286 L HA 0.225 4.565 4.340 -0.000 0.000 0.276 286 L C 0.066 176.960 176.870 0.040 0.000 1.121 286 L CA 0.656 55.560 54.840 0.107 0.000 0.845 286 L CB 0.168 42.361 42.059 0.223 0.000 1.143 286 L HN 0.238 nan 8.230 nan 0.000 0.452 287 T N 4.390 118.970 114.554 0.044 0.000 2.832 287 T HA 0.480 4.830 4.350 -0.000 0.000 0.296 287 T C -0.026 174.671 174.700 -0.005 0.000 0.968 287 T CA 0.116 62.214 62.100 -0.004 0.000 1.107 287 T CB 0.466 69.342 68.868 0.013 0.000 0.916 287 T HN 0.868 nan 8.240 nan 0.000 0.517 288 T N 2.353 116.870 114.554 -0.061 0.000 2.769 288 T HA 0.495 4.845 4.350 -0.000 0.000 0.306 288 T C -1.520 173.078 174.700 -0.170 0.000 1.400 288 T CA -0.835 61.226 62.100 -0.065 0.000 1.007 288 T CB 0.774 69.632 68.868 -0.017 0.000 1.392 288 T HN 0.261 nan 8.240 nan 0.000 0.500 289 I N 3.233 123.634 120.570 -0.283 0.000 2.337 289 I HA 0.353 4.523 4.170 -0.000 0.000 0.291 289 I C 0.670 176.505 176.117 -0.470 0.000 1.046 289 I CA -0.398 60.627 61.300 -0.459 0.000 1.324 289 I CB 0.842 38.330 38.000 -0.853 0.000 1.409 289 I HN 0.636 nan 8.210 nan 0.000 0.494 290 K N 6.681 126.860 120.400 -0.370 0.000 2.322 290 K HA 0.191 4.511 4.320 -0.000 0.000 0.283 290 K C -0.384 175.877 176.600 -0.564 0.000 1.042 290 K CA -0.234 55.828 56.287 -0.376 0.000 0.958 290 K CB 0.625 32.964 32.500 -0.269 0.000 0.984 290 K HN 0.549 nan 8.250 nan 0.000 0.473 291 Q N 3.521 122.847 119.800 -0.789 0.000 2.607 291 Q HA 0.041 4.381 4.340 -0.000 0.000 0.247 291 Q C -1.288 173.810 176.000 -1.504 0.000 1.033 291 Q CA -0.524 54.393 55.803 -1.477 0.000 0.769 291 Q CB 1.147 28.948 28.738 -1.562 0.000 1.169 291 Q HN 0.559 nan 8.270 nan 0.000 0.508 292 D N 2.132 122.066 120.400 -0.776 0.000 2.483 292 D HA -0.073 4.567 4.640 -0.000 0.000 0.261 292 D C 0.220 176.470 176.300 -0.082 0.000 1.318 292 D CA 0.265 54.069 54.000 -0.327 0.000 1.201 292 D CB 0.009 40.760 40.800 -0.083 0.000 1.127 292 D HN 0.372 nan 8.370 nan 0.000 0.519 293 F N 1.676 121.709 119.950 0.139 0.000 2.269 293 F HA -0.079 4.448 4.527 -0.000 0.000 0.301 293 F C 2.550 178.423 175.800 0.123 0.000 1.082 293 F CA 0.505 58.620 58.000 0.191 0.000 1.360 293 F CB -0.404 38.655 39.000 0.097 0.000 1.041 293 F HN 0.270 nan 8.300 nan 0.000 0.512 294 R N 0.385 121.019 120.500 0.223 0.000 2.080 294 R HA -0.187 4.153 4.340 -0.000 0.000 0.236 294 R C 2.244 178.607 176.300 0.104 0.000 1.137 294 R CA 1.466 57.647 56.100 0.134 0.000 0.943 294 R CB -0.677 29.674 30.300 0.085 0.000 0.846 294 R HN 0.270 nan 8.270 nan 0.000 0.431 295 L N 0.931 122.211 121.223 0.095 0.000 2.012 295 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 295 L C 2.047 178.951 176.870 0.058 0.000 1.073 295 L CA 1.611 56.493 54.840 0.069 0.000 0.748 295 L CB -0.856 41.248 42.059 0.076 0.000 0.891 295 L HN 0.283 nan 8.230 nan 0.000 0.431 296 L N 0.045 121.330 121.223 0.103 0.000 2.012 296 L HA -0.035 4.305 4.340 -0.000 0.000 0.210 296 L C 2.351 179.247 176.870 0.043 0.000 1.073 296 L CA 2.172 57.021 54.840 0.015 0.000 0.748 296 L CB -1.600 40.506 42.059 0.078 0.000 0.891 296 L HN 0.330 nan 8.230 nan 0.000 0.431 297 G N -1.159 107.701 108.800 0.100 0.000 2.514 297 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.217 297 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.217 297 G C 1.445 176.367 174.900 0.038 0.000 1.198 297 G CA 0.872 46.016 45.100 0.073 0.000 0.780 297 G HN 0.564 nan 8.290 nan 0.000 0.565 298 Q N -0.081 119.740 119.800 0.035 0.000 1.975 298 Q HA -0.169 4.171 4.340 -0.000 0.000 0.205 298 Q C 2.670 178.673 176.000 0.005 0.000 0.990 298 Q CA 2.485 58.299 55.803 0.018 0.000 0.845 298 Q CB -0.796 27.953 28.738 0.018 0.000 0.913 298 Q HN 0.415 nan 8.270 nan 0.000 0.420 299 T N 1.130 115.681 114.554 -0.005 0.000 2.665 299 T HA -0.201 4.149 4.350 -0.000 0.000 0.268 299 T C 2.042 176.730 174.700 -0.019 0.000 1.035 299 T CA 2.154 64.242 62.100 -0.020 0.000 1.151 299 T CB -0.536 68.306 68.868 -0.044 0.000 0.862 299 T HN 0.606 nan 8.240 nan 0.000 0.438 300 S N 1.056 116.744 115.700 -0.019 0.000 2.399 300 S HA -0.087 4.383 4.470 -0.000 0.000 0.231 300 S C 2.133 176.732 174.600 -0.003 0.000 1.022 300 S CA 1.008 59.200 58.200 -0.012 0.000 0.983 300 S CB -0.861 62.335 63.200 -0.008 0.000 0.803 300 S HN 0.323 nan 8.310 nan 0.000 0.480 301 V N 2.798 122.712 119.914 0.001 0.000 2.255 301 V HA -0.140 3.980 4.120 -0.000 0.000 0.243 301 V C 2.592 178.687 176.094 0.001 0.000 1.038 301 V CA 2.107 64.409 62.300 0.002 0.000 1.008 301 V CB -0.852 30.974 31.823 0.006 0.000 0.645 301 V HN 0.425 nan 8.190 nan 0.000 0.449 302 D N -0.151 120.249 120.400 -0.000 0.000 2.116 302 D HA -0.231 4.409 4.640 -0.000 0.000 0.193 302 D C 2.284 178.584 176.300 -0.001 0.000 0.998 302 D CA 1.690 55.689 54.000 -0.001 0.000 0.836 302 D CB -0.287 40.511 40.800 -0.003 0.000 0.951 302 D HN 0.300 nan 8.370 nan 0.000 0.449 303 R N 0.077 120.575 120.500 -0.003 0.000 2.096 303 R HA -0.127 4.213 4.340 -0.000 0.000 0.235 303 R C 2.342 178.645 176.300 0.005 0.000 1.127 303 R CA 0.584 56.684 56.100 -0.001 0.000 0.968 303 R CB -0.302 29.997 30.300 -0.003 0.000 0.861 303 R HN 0.091 nan 8.270 nan 0.000 0.440 304 L N 1.121 122.347 121.223 0.005 0.000 1.994 304 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 304 L C 2.011 178.884 176.870 0.006 0.000 1.071 304 L CA 1.676 56.520 54.840 0.008 0.000 0.745 304 L CB -0.480 41.581 42.059 0.004 0.000 0.892 304 L HN 0.214 nan 8.230 nan 0.000 0.431 305 L N -1.087 120.138 121.223 0.004 0.000 2.079 305 L HA -0.281 4.059 4.340 -0.000 0.000 0.210 305 L C 2.596 179.468 176.870 0.004 0.000 1.081 305 L CA 1.530 56.372 54.840 0.003 0.000 0.752 305 L CB -0.676 41.384 42.059 0.002 0.000 0.896 305 L HN 0.457 nan 8.230 nan 0.000 0.433 306 Q N -0.216 119.586 119.800 0.004 0.000 2.083 306 Q HA -0.140 4.200 4.340 -0.000 0.000 0.198 306 Q C 2.419 178.423 176.000 0.006 0.000 0.969 306 Q CA 1.040 56.846 55.803 0.004 0.000 0.838 306 Q CB -0.078 28.662 28.738 0.002 0.000 0.900 306 Q HN 0.475 nan 8.270 nan 0.000 0.436 307 L N 0.766 121.995 121.223 0.009 0.000 2.079 307 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 307 L C 2.587 179.465 176.870 0.013 0.000 1.081 307 L CA 1.428 56.276 54.840 0.013 0.000 0.752 307 L CB -0.488 41.583 42.059 0.020 0.000 0.896 307 L HN 0.300 nan 8.230 nan 0.000 0.433 308 S N -1.015 114.691 115.700 0.011 0.000 2.447 308 S HA -0.198 4.272 4.470 -0.000 0.000 0.233 308 S C 1.500 176.105 174.600 0.007 0.000 1.006 308 S CA 0.689 58.895 58.200 0.009 0.000 0.957 308 S CB -0.231 62.973 63.200 0.007 0.000 0.773 308 S HN 0.550 nan 8.310 nan 0.000 0.507 309 Q N 0.919 120.723 119.800 0.006 0.000 2.211 309 Q HA 0.360 4.700 4.340 -0.000 0.000 0.231 309 Q C 0.696 176.699 176.000 0.005 0.000 0.865 309 Q CA -0.061 55.745 55.803 0.005 0.000 0.997 309 Q CB 0.198 28.939 28.738 0.004 0.000 1.101 309 Q HN 0.657 nan 8.270 nan 0.000 0.468 310 G N 3.027 111.831 108.800 0.007 0.000 2.424 310 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.290 310 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.290 310 G C 0.233 175.136 174.900 0.005 0.000 0.912 310 G CA 1.142 46.246 45.100 0.007 0.000 1.142 310 G HN 0.620 nan 8.290 nan 0.000 0.501 311 Q N -1.898 117.905 119.800 0.005 0.000 2.147 311 Q HA 0.673 5.013 4.340 -0.000 0.000 0.287 311 Q C -0.026 175.975 176.000 0.003 0.000 0.863 311 Q CA 0.008 55.813 55.803 0.003 0.000 1.073 311 Q CB 0.605 29.344 28.738 0.002 0.000 1.298 311 Q HN 1.225 nan 8.270 nan 0.000 0.411 312 A N 0.476 123.298 122.820 0.004 0.000 2.527 312 A HA 0.721 5.041 4.320 -0.000 0.000 0.293 312 A C -0.183 177.402 177.584 0.003 0.000 1.117 312 A CA -0.477 51.562 52.037 0.003 0.000 0.723 312 A CB 1.604 20.607 19.000 0.005 0.000 1.313 312 A HN 0.632 nan 8.150 nan 0.000 0.411 313 V N -0.166 119.748 119.914 0.000 0.000 2.540 313 V HA 0.386 4.506 4.120 -0.000 0.000 0.297 313 V C 0.299 176.393 176.094 0.001 0.000 1.024 313 V CA 0.457 62.756 62.300 -0.002 0.000 1.105 313 V CB -0.024 31.795 31.823 -0.006 0.000 0.938 313 V HN 0.902 nan 8.190 nan 0.000 0.482 314 K N 4.130 124.531 120.400 0.000 0.000 2.969 314 K HA 0.663 4.983 4.320 -0.000 0.000 0.222 314 K C 0.313 176.910 176.600 -0.005 0.000 1.172 314 K CA 0.321 56.609 56.287 0.002 0.000 1.192 314 K CB 0.604 33.107 32.500 0.004 0.000 1.111 314 K HN 0.884 nan 8.250 nan 0.000 0.457 315 G N 0.276 109.071 108.800 -0.009 0.000 3.302 315 G HA2 0.228 4.188 3.960 -0.000 0.000 0.170 315 G HA3 0.228 4.188 3.960 -0.000 0.000 0.170 315 G C -1.317 173.570 174.900 -0.021 0.000 1.119 315 G CA -0.866 44.224 45.100 -0.017 0.000 0.826 315 G HN 0.380 nan 8.290 nan 0.000 0.646 316 N N -0.625 118.059 118.700 -0.026 0.000 2.362 316 N HA 0.509 5.249 4.740 -0.000 0.000 0.298 316 N C -0.729 174.760 175.510 -0.036 0.000 1.048 316 N CA -0.391 52.640 53.050 -0.031 0.000 0.858 316 N CB 2.248 40.714 38.487 -0.035 0.000 1.218 316 N HN 0.374 nan 8.380 nan 0.000 0.488 317 Q N 1.672 121.444 119.800 -0.047 0.000 2.301 317 Q HA 0.597 4.937 4.340 -0.000 0.000 0.267 317 Q C -1.219 174.728 176.000 -0.088 0.000 1.035 317 Q CA -0.734 55.033 55.803 -0.061 0.000 0.856 317 Q CB 1.806 30.505 28.738 -0.065 0.000 1.337 317 Q HN 0.558 nan 8.270 nan 0.000 0.450 318 L N 3.328 124.498 121.223 -0.089 0.000 2.372 318 L HA 0.449 4.789 4.340 -0.000 0.000 0.273 318 L C -1.136 175.672 176.870 -0.104 0.000 0.989 318 L CA -0.509 54.265 54.840 -0.109 0.000 0.841 318 L CB 1.185 43.192 42.059 -0.086 0.000 1.225 318 L HN 0.458 nan 8.230 nan 0.000 0.414 319 L N 5.571 126.694 121.223 -0.166 0.000 2.371 319 L HA 0.426 4.766 4.340 -0.000 0.000 0.272 319 L C -1.793 175.112 176.870 0.059 0.000 1.124 319 L CA -1.604 53.166 54.840 -0.116 0.000 0.816 319 L CB 0.730 42.566 42.059 -0.373 0.000 1.129 319 L HN 0.341 nan 8.230 nan 0.000 0.448 320 P HA 0.236 nan 4.420 nan 0.000 0.275 320 P C -0.966 176.401 177.300 0.112 0.000 1.266 320 P CA -0.196 62.946 63.100 0.071 0.000 0.793 320 P CB 1.464 33.178 31.700 0.024 0.000 1.074 321 V N -3.821 116.098 119.914 0.009 0.000 3.165 321 V HA 0.913 5.033 4.120 -0.000 0.000 0.309 321 V C -0.665 175.356 176.094 -0.121 0.000 1.267 321 V CA -0.889 61.353 62.300 -0.097 0.000 1.067 321 V CB 1.322 33.060 31.823 -0.142 0.000 1.082 321 V HN 0.912 nan 8.190 nan 0.000 0.451 322 S N 0.456 116.047 115.700 -0.182 0.000 2.588 322 S HA 0.734 5.204 4.470 -0.000 0.000 0.269 322 S C -1.444 173.043 174.600 -0.187 0.000 1.157 322 S CA -0.692 57.416 58.200 -0.153 0.000 0.824 322 S CB 1.586 64.713 63.200 -0.122 0.000 1.126 322 S HN 1.794 nan 8.310 nan 0.000 0.464 323 L N 1.813 122.939 121.223 -0.162 0.000 2.292 323 L HA 0.739 5.079 4.340 -0.000 0.000 0.284 323 L C -1.092 175.671 176.870 -0.178 0.000 1.065 323 L CA -0.208 54.519 54.840 -0.188 0.000 0.806 323 L CB 1.253 43.194 42.059 -0.196 0.000 1.175 323 L HN 0.646 nan 8.230 nan 0.000 0.431 324 V N 5.655 125.460 119.914 -0.182 0.000 2.304 324 V HA 0.330 4.450 4.120 -0.000 0.000 0.278 324 V C -0.009 175.996 176.094 -0.148 0.000 1.018 324 V CA -0.848 61.366 62.300 -0.144 0.000 0.814 324 V CB 0.725 32.474 31.823 -0.123 0.000 1.021 324 V HN 0.673 nan 8.190 nan 0.000 0.440 325 K N 5.120 125.432 120.400 -0.148 0.000 2.383 325 K HA 0.454 4.774 4.320 -0.000 0.000 0.286 325 K C 0.198 176.768 176.600 -0.049 0.000 1.051 325 K CA -0.050 56.162 56.287 -0.125 0.000 0.974 325 K CB 1.249 33.693 32.500 -0.093 0.000 0.968 325 K HN 0.585 nan 8.250 nan 0.000 0.475 326 R N 1.463 121.952 120.500 -0.017 0.000 2.792 326 R HA 0.304 4.644 4.340 -0.000 0.000 0.100 326 R C 0.124 176.444 176.300 0.034 0.000 0.904 326 R CA -0.796 55.307 56.100 0.005 0.000 0.707 326 R CB 0.295 30.594 30.300 -0.002 0.000 0.663 326 R HN 0.200 nan 8.270 nan 0.000 0.354 327 K N 1.603 122.029 120.400 0.042 0.000 2.593 327 K HA 0.171 4.491 4.320 -0.000 0.000 0.208 327 K C 0.317 176.956 176.600 0.065 0.000 1.051 327 K CA 0.246 56.564 56.287 0.052 0.000 1.111 327 K CB 1.280 33.806 32.500 0.044 0.000 0.849 327 K HN 0.629 nan 8.250 nan 0.000 0.479 328 T N -2.595 112.005 114.554 0.077 0.000 3.040 328 T HA 0.051 4.401 4.350 -0.000 0.000 0.266 328 T C 0.679 175.432 174.700 0.088 0.000 1.005 328 T CA -0.309 61.838 62.100 0.078 0.000 0.906 328 T CB 0.129 69.046 68.868 0.083 0.000 1.082 328 T HN 0.089 nan 8.240 nan 0.000 0.531 329 T N 0.741 115.369 114.554 0.123 0.000 2.807 329 T HA 0.815 5.165 4.350 -0.000 0.000 0.279 329 T C -0.710 174.067 174.700 0.127 0.000 0.993 329 T CA -0.764 61.427 62.100 0.152 0.000 0.970 329 T CB 1.902 70.965 68.868 0.325 0.000 0.950 329 T HN 0.243 nan 8.240 nan 0.000 0.441 330 L N 1.041 122.344 121.223 0.133 0.000 2.630 330 L HA 0.783 5.123 4.340 -0.000 0.000 0.258 330 L C 0.060 176.966 176.870 0.059 0.000 1.072 330 L CA -1.653 53.234 54.840 0.079 0.000 0.885 330 L CB 1.836 43.932 42.059 0.061 0.000 1.502 330 L HN 0.919 nan 8.230 nan 0.000 0.406 331 A N 0.839 123.618 122.820 -0.069 0.000 2.386 331 A HA 0.601 4.921 4.320 -0.000 0.000 0.248 331 A C -2.459 174.979 177.584 -0.243 0.000 1.082 331 A CA -0.806 51.091 52.037 -0.233 0.000 0.789 331 A CB -0.530 18.376 19.000 -0.157 0.000 1.025 331 A HN 0.374 nan 8.150 nan 0.000 0.490 332 P HA 0.121 nan 4.420 nan 0.000 0.272 332 P C -0.145 177.101 177.300 -0.089 0.000 1.240 332 P CA -0.329 62.656 63.100 -0.193 0.000 0.791 332 P CB 0.496 32.065 31.700 -0.219 0.000 0.978 333 N N 0.000 118.681 118.700 -0.032 0.000 1.763 333 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 333 N CA 0.000 53.036 53.050 -0.023 0.000 0.885 333 N CB 0.000 38.484 38.487 -0.004 0.000 1.341 333 N HN 0.000 nan 8.380 nan 0.000 0.667