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 1an5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKQYLELMQK VLDEGTQKND RTGTGTLSIF GHQMRFNLQD GFPLVTTKRC DATA SEQUENCE HLRSIIHELL WFLQGDTNIA YLHENNVTIW DEWADENGDL GPVYGKQWRA DATA SEQUENCE WPTPDGRHID QITTVLNQLK NDPDSRRIIV SAWNVGELDK MALAPCHAFF DATA SEQUENCE QFYVADGKLS CQLYQRSCDV FLGLPFNIAS YALLVHMMAQ QCDLEVGDFV DATA SEQUENCE WTGGDTHLYS NHMDQTHLQL SREPRPLPKL IIKRKPESIF DYRFEDFEIE DATA SEQUENCE GYDPHPGIKA PVAI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.413 176.300 0.189 0.000 1.140 1 M CA 0.000 55.409 55.300 0.182 0.000 0.988 1 M CB 0.000 32.720 32.600 0.200 0.000 1.302 2 K N 1.288 121.771 120.400 0.138 0.000 2.034 2 K HA -0.242 4.079 4.320 0.003 0.000 0.214 2 K C 1.222 177.874 176.600 0.086 0.000 1.051 2 K CA 2.663 59.005 56.287 0.092 0.000 0.931 2 K CB 0.166 32.706 32.500 0.066 0.000 0.715 2 K HN 0.666 nan 8.250 nan 0.000 0.446 3 Q N -0.718 119.149 119.800 0.112 0.000 2.084 3 Q HA -0.186 4.155 4.340 0.003 0.000 0.202 3 Q C 1.910 177.988 176.000 0.129 0.000 0.978 3 Q CA 1.870 57.714 55.803 0.069 0.000 0.844 3 Q CB -0.445 28.247 28.738 -0.077 0.000 0.898 3 Q HN 0.444 nan 8.270 nan 0.000 0.426 4 Y N 0.867 121.220 120.300 0.089 0.000 2.114 4 Y HA -0.177 4.375 4.550 0.002 0.000 0.284 4 Y C 1.655 177.540 175.900 -0.026 0.000 1.143 4 Y CA 1.398 59.508 58.100 0.017 0.000 1.135 4 Y CB -0.324 38.137 38.460 0.001 0.000 0.980 4 Y HN 0.031 nan 8.280 nan 0.000 0.499 5 L N -0.006 121.138 121.223 -0.132 0.000 2.127 5 L HA -0.230 4.111 4.340 0.003 0.000 0.211 5 L C 2.306 179.074 176.870 -0.170 0.000 1.089 5 L CA 1.792 56.513 54.840 -0.200 0.000 0.757 5 L CB -0.601 41.428 42.059 -0.050 0.000 0.899 5 L HN 0.330 nan 8.230 nan 0.000 0.434 6 E N -0.058 120.085 120.200 -0.096 0.000 2.106 6 E HA -0.233 4.119 4.350 0.003 0.000 0.192 6 E C 2.089 178.614 176.600 -0.124 0.000 0.984 6 E CA 0.851 57.209 56.400 -0.071 0.000 0.806 6 E CB -0.050 29.642 29.700 -0.013 0.000 0.750 6 E HN 0.270 nan 8.360 nan 0.000 0.458 7 L N 0.610 121.718 121.223 -0.191 0.000 2.056 7 L HA -0.141 4.200 4.340 0.003 0.000 0.207 7 L C 2.095 178.787 176.870 -0.298 0.000 1.078 7 L CA 1.631 56.275 54.840 -0.327 0.000 0.749 7 L CB -0.251 41.591 42.059 -0.361 0.000 0.901 7 L HN 0.123 nan 8.230 nan 0.000 0.433 8 M N -1.125 118.274 119.600 -0.335 0.000 2.080 8 M HA -0.249 4.233 4.480 0.003 0.000 0.260 8 M C 2.347 178.535 176.300 -0.186 0.000 1.068 8 M CA 1.984 57.115 55.300 -0.282 0.000 1.109 8 M CB -0.560 31.831 32.600 -0.348 0.000 1.342 8 M HN 0.357 nan 8.290 nan 0.000 0.405 9 Q N 0.887 120.593 119.800 -0.157 0.000 2.119 9 Q HA -0.142 4.200 4.340 0.003 0.000 0.201 9 Q C 1.815 177.771 176.000 -0.073 0.000 0.972 9 Q CA 1.721 57.467 55.803 -0.095 0.000 0.847 9 Q CB -0.229 28.471 28.738 -0.064 0.000 0.903 9 Q HN 0.388 nan 8.270 nan 0.000 0.433 10 K N -0.893 119.451 120.400 -0.094 0.000 2.026 10 K HA -0.107 4.215 4.320 0.003 0.000 0.208 10 K C 1.814 178.377 176.600 -0.061 0.000 1.048 10 K CA 1.463 57.707 56.287 -0.070 0.000 0.929 10 K CB -0.065 32.373 32.500 -0.103 0.000 0.713 10 K HN 0.146 nan 8.250 nan 0.000 0.439 11 V N 1.969 121.829 119.914 -0.090 0.000 2.332 11 V HA -0.273 3.849 4.120 0.003 0.000 0.248 11 V C 2.346 178.423 176.094 -0.029 0.000 1.055 11 V CA 1.691 63.959 62.300 -0.054 0.000 1.038 11 V CB -0.400 31.385 31.823 -0.064 0.000 0.651 11 V HN 0.327 nan 8.190 nan 0.000 0.450 12 L N -0.324 120.875 121.223 -0.041 0.000 2.056 12 L HA -0.149 4.192 4.340 0.003 0.000 0.207 12 L C 2.309 179.185 176.870 0.010 0.000 1.078 12 L CA 1.503 56.335 54.840 -0.012 0.000 0.749 12 L CB -0.694 41.352 42.059 -0.021 0.000 0.901 12 L HN 0.326 nan 8.230 nan 0.000 0.433 13 D N -0.088 120.313 120.400 0.001 0.000 2.194 13 D HA -0.114 4.527 4.640 0.003 0.000 0.204 13 D C 1.534 177.840 176.300 0.011 0.000 0.964 13 D CA 1.113 55.119 54.000 0.010 0.000 0.846 13 D CB 0.147 40.950 40.800 0.005 0.000 0.962 13 D HN 0.417 nan 8.370 nan 0.000 0.490 14 E N -0.148 120.057 120.200 0.009 0.000 2.562 14 E HA 0.251 4.602 4.350 0.003 0.000 0.214 14 E C 0.902 177.515 176.600 0.021 0.000 0.979 14 E CA -0.309 56.101 56.400 0.017 0.000 1.002 14 E CB 1.176 30.889 29.700 0.022 0.000 1.048 14 E HN 0.010 nan 8.360 nan 0.000 0.488 15 G N 0.822 109.632 108.800 0.017 0.000 2.630 15 G HA2 0.151 4.112 3.960 0.003 0.000 0.236 15 G HA3 0.151 4.112 3.960 0.003 0.000 0.236 15 G C -0.159 174.752 174.900 0.019 0.000 1.248 15 G CA 0.156 45.268 45.100 0.021 0.000 0.844 15 G HN -0.053 nan 8.290 nan 0.000 0.588 16 T N 1.275 115.840 114.554 0.018 0.000 2.848 16 T HA 0.310 4.661 4.350 0.003 0.000 0.285 16 T C -0.035 174.663 174.700 -0.003 0.000 0.995 16 T CA -0.376 61.729 62.100 0.008 0.000 0.970 16 T CB 1.572 70.445 68.868 0.009 0.000 0.976 16 T HN 0.527 nan 8.240 nan 0.000 0.441 17 Q N 2.423 122.218 119.800 -0.007 0.000 2.289 17 Q HA 0.285 4.626 4.340 0.003 0.000 0.273 17 Q C -0.330 175.654 176.000 -0.027 0.000 1.029 17 Q CA 0.445 56.238 55.803 -0.017 0.000 0.896 17 Q CB 0.753 29.484 28.738 -0.011 0.000 1.182 17 Q HN 0.365 nan 8.270 nan 0.000 0.385 18 K N 2.481 122.854 120.400 -0.046 0.000 2.501 18 K HA 0.297 4.619 4.320 0.003 0.000 0.252 18 K C -1.170 175.387 176.600 -0.072 0.000 0.934 18 K CA -0.540 55.712 56.287 -0.057 0.000 0.797 18 K CB 1.468 33.927 32.500 -0.069 0.000 1.270 18 K HN 0.502 nan 8.250 nan 0.000 0.431 19 N N 1.463 120.133 118.700 -0.050 0.000 2.445 19 N HA 0.178 4.919 4.740 0.003 0.000 0.264 19 N C -1.280 174.201 175.510 -0.049 0.000 1.227 19 N CA -0.182 52.845 53.050 -0.038 0.000 0.963 19 N CB 0.720 39.198 38.487 -0.015 0.000 1.188 19 N HN 0.593 nan 8.380 nan 0.000 0.491 20 D N -1.032 119.355 120.400 -0.021 0.000 2.570 20 D HA 0.163 4.804 4.640 0.003 0.000 0.244 20 D C 0.382 176.712 176.300 0.050 0.000 1.178 20 D CA -0.689 53.307 54.000 -0.007 0.000 0.881 20 D CB 1.252 42.025 40.800 -0.046 0.000 1.453 20 D HN 0.440 nan 8.370 nan 0.000 0.447 21 R N -0.076 120.466 120.500 0.070 0.000 2.133 21 R HA -0.226 4.116 4.340 0.003 0.000 0.245 21 R C 1.853 178.215 176.300 0.103 0.000 1.137 21 R CA 2.999 59.153 56.100 0.089 0.000 0.947 21 R CB -0.978 29.389 30.300 0.111 0.000 0.865 21 R HN 0.699 nan 8.270 nan 0.000 0.437 22 T N -2.894 111.745 114.554 0.140 0.000 3.025 22 T HA 0.013 4.365 4.350 0.003 0.000 0.270 22 T C 1.393 176.149 174.700 0.094 0.000 1.126 22 T CA 1.184 63.362 62.100 0.130 0.000 1.105 22 T CB -0.313 68.652 68.868 0.161 0.000 0.884 22 T HN 0.614 nan 8.240 nan 0.000 0.522 23 G N 0.057 108.910 108.800 0.088 0.000 2.148 23 G HA2 -0.304 3.658 3.960 0.003 0.000 0.254 23 G HA3 -0.304 3.658 3.960 0.003 0.000 0.254 23 G C 0.800 175.738 174.900 0.063 0.000 0.981 23 G CA 0.700 45.836 45.100 0.060 0.000 0.670 23 G HN 0.589 nan 8.290 nan 0.000 0.528 24 T N -0.212 114.405 114.554 0.105 0.000 2.939 24 T HA 0.443 4.794 4.350 0.003 0.000 0.254 24 T C 1.560 176.314 174.700 0.090 0.000 1.041 24 T CA 1.600 63.768 62.100 0.114 0.000 1.142 24 T CB 0.052 69.042 68.868 0.203 0.000 0.874 24 T HN 2.182 nan 8.240 nan 0.000 0.452 25 G N 1.689 110.529 108.800 0.066 0.000 3.055 25 G HA2 0.173 4.135 3.960 0.003 0.000 0.686 25 G HA3 0.173 4.135 3.960 0.003 0.000 0.686 25 G C -0.263 174.601 174.900 -0.061 0.000 1.087 25 G CA -0.553 44.544 45.100 -0.005 0.000 0.779 25 G HN 0.742 nan 8.290 nan 0.000 0.599 26 T N -0.557 113.912 114.554 -0.142 0.000 2.865 26 T HA 0.804 5.156 4.350 0.003 0.000 0.294 26 T C -0.345 174.294 174.700 -0.101 0.000 1.119 26 T CA -1.021 60.953 62.100 -0.209 0.000 1.007 26 T CB 2.304 70.897 68.868 -0.459 0.000 1.225 26 T HN 1.112 nan 8.240 nan 0.000 0.515 27 L N 1.934 123.124 121.223 -0.054 0.000 2.305 27 L HA 0.688 5.030 4.340 0.003 0.000 0.284 27 L C -0.284 176.601 176.870 0.025 0.000 1.013 27 L CA -0.558 54.277 54.840 -0.008 0.000 0.819 27 L CB 1.647 43.711 42.059 0.007 0.000 1.227 27 L HN 0.954 nan 8.230 nan 0.000 0.417 28 S N 5.350 121.068 115.700 0.030 0.000 2.548 28 S HA 0.778 5.249 4.470 0.003 0.000 0.286 28 S C -0.817 173.834 174.600 0.086 0.000 1.098 28 S CA -0.661 57.587 58.200 0.080 0.000 0.930 28 S CB 1.616 64.852 63.200 0.059 0.000 1.070 28 S HN 0.520 nan 8.310 nan 0.000 0.480 29 I N 0.705 121.346 120.570 0.118 0.000 2.828 29 I HA 0.750 4.922 4.170 0.003 0.000 0.302 29 I C -1.691 174.553 176.117 0.211 0.000 1.101 29 I CA -1.104 60.273 61.300 0.128 0.000 1.031 29 I CB 1.988 40.033 38.000 0.076 0.000 1.231 29 I HN 0.612 nan 8.210 nan 0.000 0.427 30 F N 4.117 124.090 119.950 0.039 0.000 2.449 30 F HA 0.782 5.311 4.527 0.002 0.000 0.342 30 F C 0.357 176.176 175.800 0.031 0.000 1.127 30 F CA 0.046 58.066 58.000 0.035 0.000 0.975 30 F CB 1.421 40.436 39.000 0.025 0.000 1.146 30 F HN 0.979 nan 8.300 nan 0.000 0.444 31 G N 4.096 112.612 108.800 -0.472 0.000 3.391 31 G HA2 0.095 4.057 3.960 0.003 0.000 0.683 31 G HA3 0.095 4.057 3.960 0.003 0.000 0.683 31 G C -1.734 173.111 174.900 -0.092 0.000 1.071 31 G CA -0.397 44.469 45.100 -0.390 0.000 0.904 31 G HN 1.263 nan 8.290 nan 0.000 0.452 32 H N 0.618 119.544 119.070 -0.240 0.000 3.064 32 H HA 0.784 5.342 4.556 0.003 0.000 0.352 32 H C -0.759 174.485 175.328 -0.141 0.000 1.260 32 H CA -0.318 55.671 56.048 -0.100 0.000 1.160 32 H CB 2.098 31.894 29.762 0.057 0.000 1.879 32 H HN 0.759 nan 8.280 nan 0.000 0.544 33 Q N 4.119 123.547 119.800 -0.621 0.000 2.284 33 Q HA 0.524 4.866 4.340 0.003 0.000 0.269 33 Q C -1.716 174.059 176.000 -0.376 0.000 1.026 33 Q CA -0.979 54.607 55.803 -0.362 0.000 0.831 33 Q CB 1.792 30.342 28.738 -0.314 0.000 1.322 33 Q HN 0.731 nan 8.270 nan 0.000 0.419 34 M N 1.468 120.997 119.600 -0.119 0.000 2.501 34 M HA 0.644 5.126 4.480 0.003 0.000 0.293 34 M C -1.626 174.455 176.300 -0.365 0.000 1.192 34 M CA -0.963 54.203 55.300 -0.223 0.000 0.886 34 M CB 2.741 35.268 32.600 -0.122 0.000 1.710 34 M HN 0.549 nan 8.290 nan 0.000 0.457 35 R N 2.046 122.254 120.500 -0.487 0.000 2.562 35 R HA 0.756 5.098 4.340 0.003 0.000 0.298 35 R C -2.200 173.766 176.300 -0.558 0.000 0.961 35 R CA -0.398 55.462 56.100 -0.400 0.000 0.881 35 R CB 1.521 31.694 30.300 -0.212 0.000 1.159 35 R HN 0.789 nan 8.270 nan 0.000 0.450 36 F N 2.597 122.572 119.950 0.041 0.000 2.477 36 F HA 0.284 4.813 4.527 0.003 0.000 0.335 36 F C 0.219 176.074 175.800 0.091 0.000 1.130 36 F CA -1.025 57.026 58.000 0.085 0.000 0.948 36 F CB 1.619 40.711 39.000 0.153 0.000 1.154 36 F HN 0.422 nan 8.300 nan 0.000 0.439 37 N N 4.118 122.943 118.700 0.207 0.000 2.439 37 N HA 0.181 4.923 4.740 0.003 0.000 0.243 37 N C 0.713 176.322 175.510 0.166 0.000 1.088 37 N CA -0.004 53.138 53.050 0.152 0.000 0.940 37 N CB 0.608 39.153 38.487 0.096 0.000 1.180 37 N HN 0.742 nan 8.380 nan 0.000 0.505 38 L N 1.751 123.074 121.223 0.166 0.000 2.447 38 L HA -0.139 4.202 4.340 0.003 0.000 0.225 38 L C 1.785 178.746 176.870 0.152 0.000 1.148 38 L CA 0.736 55.671 54.840 0.158 0.000 0.808 38 L CB -0.179 41.938 42.059 0.096 0.000 0.928 38 L HN 0.586 nan 8.230 nan 0.000 0.448 39 Q N -0.326 119.545 119.800 0.117 0.000 2.245 39 Q HA -0.122 4.220 4.340 0.003 0.000 0.201 39 Q C 1.406 177.469 176.000 0.106 0.000 0.955 39 Q CA 0.928 56.794 55.803 0.103 0.000 0.870 39 Q CB 0.059 28.844 28.738 0.078 0.000 0.945 39 Q HN 0.548 nan 8.270 nan 0.000 0.461 40 D N 0.036 120.502 120.400 0.109 0.000 2.183 40 D HA 0.048 4.690 4.640 0.003 0.000 0.203 40 D C 0.949 177.313 176.300 0.107 0.000 0.969 40 D CA 1.116 55.175 54.000 0.099 0.000 0.842 40 D CB 0.462 41.321 40.800 0.099 0.000 0.957 40 D HN 0.263 nan 8.370 nan 0.000 0.484 41 G N -0.656 108.221 108.800 0.129 0.000 2.321 41 G HA2 0.157 4.118 3.960 0.003 0.000 0.298 41 G HA3 0.157 4.118 3.960 0.003 0.000 0.298 41 G C -1.738 173.257 174.900 0.158 0.000 1.385 41 G CA -1.084 44.099 45.100 0.138 0.000 0.856 41 G HN -0.026 nan 8.290 nan 0.000 0.584 42 F N 3.193 123.134 119.950 -0.014 0.000 2.502 42 F HA 0.466 4.994 4.527 0.002 0.000 0.371 42 F C -1.238 174.494 175.800 -0.113 0.000 1.083 42 F CA -2.309 55.640 58.000 -0.085 0.000 1.174 42 F CB 1.169 40.055 39.000 -0.190 0.000 1.096 42 F HN 0.130 nan 8.300 nan 0.000 0.545 43 P HA 0.026 nan 4.420 nan 0.000 0.244 43 P C -0.920 175.974 177.300 -0.677 0.000 1.723 43 P CA 0.160 62.910 63.100 -0.584 0.000 1.110 43 P CB 0.137 31.443 31.700 -0.656 0.000 1.972 44 L N 3.841 124.800 121.223 -0.441 0.000 2.333 44 L HA 0.298 4.640 4.340 0.003 0.000 0.280 44 L C -0.255 176.501 176.870 -0.190 0.000 1.004 44 L CA -0.940 53.675 54.840 -0.374 0.000 0.820 44 L CB 2.126 43.964 42.059 -0.368 0.000 1.247 44 L HN -0.148 nan 8.230 nan 0.000 0.416 45 V N 4.306 124.092 119.914 -0.213 0.000 2.584 45 V HA 0.002 4.124 4.120 0.003 0.000 0.303 45 V C 1.440 177.607 176.094 0.122 0.000 1.035 45 V CA 1.304 63.538 62.300 -0.110 0.000 1.172 45 V CB 0.532 32.193 31.823 -0.270 0.000 0.896 45 V HN 1.012 nan 8.190 nan 0.000 0.486 46 T N -0.705 113.948 114.554 0.165 0.000 3.023 46 T HA -0.031 4.321 4.350 0.003 0.000 0.253 46 T C 1.305 176.157 174.700 0.253 0.000 1.038 46 T CA 0.432 62.672 62.100 0.233 0.000 0.962 46 T CB -0.025 68.971 68.868 0.213 0.000 1.018 46 T HN 0.750 nan 8.240 nan 0.000 0.521 47 T N 0.243 114.903 114.554 0.177 0.000 3.148 47 T HA 0.250 4.602 4.350 0.003 0.000 0.253 47 T C 0.308 175.049 174.700 0.068 0.000 1.134 47 T CA -0.322 61.829 62.100 0.086 0.000 1.051 47 T CB -0.602 68.268 68.868 0.002 0.000 0.959 47 T HN 0.790 nan 8.240 nan 0.000 0.525 48 K N -0.017 120.442 120.400 0.098 0.000 2.572 48 K HA 0.410 4.731 4.320 0.003 0.000 0.263 48 K C -1.109 175.537 176.600 0.077 0.000 0.932 48 K CA -1.107 55.221 56.287 0.067 0.000 0.838 48 K CB 1.485 33.984 32.500 -0.002 0.000 1.366 48 K HN 0.002 nan 8.250 nan 0.000 0.425 49 R N 2.406 122.944 120.500 0.062 0.000 2.449 49 R HA 0.192 4.533 4.340 0.003 0.000 0.296 49 R C -1.080 175.308 176.300 0.146 0.000 1.047 49 R CA -0.121 56.025 56.100 0.076 0.000 1.018 49 R CB 0.295 30.610 30.300 0.025 0.000 0.962 49 R HN 0.694 nan 8.270 nan 0.000 0.428 50 C N 3.569 123.027 119.300 0.263 0.000 2.391 50 C HA 0.273 4.735 4.460 0.003 0.000 0.339 50 C C 0.018 175.139 174.990 0.217 0.000 1.205 50 C CA -0.550 58.580 59.018 0.186 0.000 1.937 50 C CB 1.125 28.893 27.740 0.046 0.000 2.341 50 C HN 0.827 nan 8.230 nan 0.000 0.516 51 H N 3.679 122.771 119.070 0.036 0.000 2.821 51 H HA 0.128 4.686 4.556 0.002 0.000 0.262 51 H C 0.869 176.131 175.328 -0.110 0.000 1.402 51 H CA -0.627 55.437 56.048 0.026 0.000 1.293 51 H CB 0.416 30.249 29.762 0.118 0.000 1.533 51 H HN 0.564 nan 8.280 nan 0.000 0.528 52 L N 3.750 124.886 121.223 -0.145 0.000 2.051 52 L HA -0.265 4.077 4.340 0.003 0.000 0.214 52 L C 2.590 179.324 176.870 -0.226 0.000 1.076 52 L CA 1.633 56.332 54.840 -0.236 0.000 0.758 52 L CB -0.955 41.010 42.059 -0.158 0.000 0.890 52 L HN 0.663 nan 8.230 nan 0.000 0.433 53 R N -0.468 119.866 120.500 -0.277 0.000 2.112 53 R HA -0.197 4.144 4.340 0.003 0.000 0.242 53 R C 2.315 178.514 176.300 -0.168 0.000 1.137 53 R CA 2.205 58.203 56.100 -0.170 0.000 0.944 53 R CB -0.029 30.039 30.300 -0.387 0.000 0.857 53 R HN 0.316 nan 8.270 nan 0.000 0.435 54 S N 0.371 115.855 115.700 -0.360 0.000 2.399 54 S HA -0.102 4.370 4.470 0.003 0.000 0.231 54 S C 1.894 176.473 174.600 -0.035 0.000 1.022 54 S CA 1.329 59.504 58.200 -0.041 0.000 0.983 54 S CB -0.176 63.173 63.200 0.248 0.000 0.803 54 S HN 0.312 nan 8.310 nan 0.000 0.480 55 I N 1.315 121.715 120.570 -0.283 0.000 2.193 55 I HA -0.141 4.031 4.170 0.003 0.000 0.240 55 I C 2.101 178.103 176.117 -0.191 0.000 1.084 55 I CA 1.144 62.252 61.300 -0.320 0.000 1.365 55 I CB -0.430 37.255 38.000 -0.525 0.000 1.064 55 I HN 0.222 nan 8.210 nan 0.000 0.410 56 I N 0.147 120.610 120.570 -0.178 0.000 2.127 56 I HA -0.332 3.840 4.170 0.003 0.000 0.241 56 I C 2.680 178.748 176.117 -0.081 0.000 1.075 56 I CA 1.479 62.670 61.300 -0.181 0.000 1.334 56 I CB -0.857 37.068 38.000 -0.126 0.000 1.040 56 I HN 0.320 nan 8.210 nan 0.000 0.405 57 H N 0.431 119.562 119.070 0.102 0.000 2.387 57 H HA -0.193 4.364 4.556 0.003 0.000 0.299 57 H C 2.142 177.572 175.328 0.171 0.000 1.099 57 H CA 1.648 57.797 56.048 0.168 0.000 1.315 57 H CB -0.166 29.591 29.762 -0.008 0.000 1.380 57 H HN 0.477 nan 8.280 nan 0.000 0.513 58 E N 0.429 120.686 120.200 0.096 0.000 2.051 58 E HA -0.147 4.205 4.350 0.003 0.000 0.192 58 E C 2.255 178.664 176.600 -0.319 0.000 0.991 58 E CA 0.576 56.923 56.400 -0.089 0.000 0.799 58 E CB 0.007 29.635 29.700 -0.121 0.000 0.748 58 E HN 0.143 nan 8.360 nan 0.000 0.449 59 L N 1.103 122.216 121.223 -0.184 0.000 2.012 59 L HA -0.192 4.149 4.340 0.003 0.000 0.210 59 L C 2.257 179.200 176.870 0.121 0.000 1.073 59 L CA 1.570 56.392 54.840 -0.030 0.000 0.748 59 L CB -0.451 41.577 42.059 -0.051 0.000 0.891 59 L HN 0.232 nan 8.230 nan 0.000 0.431 60 L N -2.438 118.861 121.223 0.128 0.000 2.083 60 L HA -0.241 4.101 4.340 0.003 0.000 0.209 60 L C 2.386 179.329 176.870 0.122 0.000 1.083 60 L CA 1.434 56.378 54.840 0.173 0.000 0.752 60 L CB -0.899 41.288 42.059 0.213 0.000 0.899 60 L HN 0.497 nan 8.230 nan 0.000 0.433 61 W N 0.946 122.172 121.300 -0.123 0.000 2.355 61 W HA -0.226 4.434 4.660 0.001 0.000 0.309 61 W C 2.351 178.866 176.519 -0.007 0.000 1.206 61 W CA 1.246 58.468 57.345 -0.204 0.000 1.284 61 W CB -0.451 28.975 29.460 -0.056 0.000 1.145 61 W HN -0.021 nan 8.180 nan 0.000 0.502 62 F N 0.502 120.464 119.950 0.020 0.000 2.069 62 F HA -0.215 4.313 4.527 0.002 0.000 0.298 62 F C 2.357 178.133 175.800 -0.040 0.000 1.113 62 F CA 1.487 59.346 58.000 -0.236 0.000 1.214 62 F CB -1.556 37.285 39.000 -0.265 0.000 0.978 62 F HN -0.137 nan 8.300 nan 0.000 0.474 63 L N -0.707 120.754 121.223 0.396 0.000 2.275 63 L HA -0.206 4.136 4.340 0.003 0.000 0.215 63 L C 2.148 179.210 176.870 0.320 0.000 1.119 63 L CA 0.952 56.075 54.840 0.472 0.000 0.790 63 L CB -0.673 41.678 42.059 0.488 0.000 0.919 63 L HN 0.229 nan 8.230 nan 0.000 0.443 64 Q N -0.200 119.675 119.800 0.126 0.000 2.378 64 Q HA -0.003 4.339 4.340 0.003 0.000 0.205 64 Q C 1.510 177.463 176.000 -0.077 0.000 0.954 64 Q CA 0.696 56.497 55.803 -0.005 0.000 0.901 64 Q CB 0.162 28.851 28.738 -0.082 0.000 0.981 64 Q HN 0.595 nan 8.270 nan 0.000 0.483 65 G N 1.556 110.309 108.800 -0.077 0.000 2.143 65 G HA2 -0.247 3.715 3.960 0.003 0.000 0.249 65 G HA3 -0.247 3.715 3.960 0.003 0.000 0.249 65 G C -0.366 174.391 174.900 -0.239 0.000 0.981 65 G CA 0.218 45.244 45.100 -0.124 0.000 0.665 65 G HN 0.347 nan 8.290 nan 0.000 0.528 66 D N 0.351 120.538 120.400 -0.355 0.000 2.302 66 D HA 0.585 5.227 4.640 0.003 0.000 0.248 66 D C 1.488 177.318 176.300 -0.785 0.000 1.094 66 D CA 0.767 54.504 54.000 -0.438 0.000 0.897 66 D CB 0.916 41.524 40.800 -0.320 0.000 1.200 66 D HN 0.356 nan 8.370 nan 0.000 0.429 67 T N -0.168 114.126 114.554 -0.434 0.000 3.332 67 T HA 0.198 4.549 4.350 0.003 0.000 0.304 67 T C 0.138 174.853 174.700 0.025 0.000 0.971 67 T CA -0.783 61.077 62.100 -0.401 0.000 0.954 67 T CB -0.289 68.392 68.868 -0.312 0.000 1.175 67 T HN 0.286 nan 8.240 nan 0.000 0.519 68 N N 1.749 120.601 118.700 0.254 0.000 2.314 68 N HA 0.316 5.058 4.740 0.003 0.000 0.294 68 N C 1.057 176.829 175.510 0.436 0.000 1.029 68 N CA -0.651 52.567 53.050 0.279 0.000 0.845 68 N CB 2.022 40.602 38.487 0.156 0.000 1.321 68 N HN 0.381 nan 8.380 nan 0.000 0.481 69 I N 1.082 121.752 120.570 0.167 0.000 3.083 69 I HA -0.010 4.162 4.170 0.003 0.000 0.273 69 I C 1.793 177.766 176.117 -0.239 0.000 1.297 69 I CA 0.555 61.752 61.300 -0.172 0.000 1.452 69 I CB -0.238 37.562 38.000 -0.335 0.000 1.078 69 I HN 0.388 nan 8.210 nan 0.000 0.484 70 A N 1.934 124.735 122.820 -0.030 0.000 1.903 70 A HA -0.314 4.007 4.320 0.003 0.000 0.219 70 A C 2.324 179.930 177.584 0.037 0.000 1.191 70 A CA 2.299 54.349 52.037 0.022 0.000 0.638 70 A CB -1.270 17.785 19.000 0.092 0.000 0.823 70 A HN 0.707 nan 8.150 nan 0.000 0.451 71 Y N 0.483 120.782 120.300 -0.002 0.000 2.128 71 Y HA -0.198 4.353 4.550 0.002 0.000 0.284 71 Y C 1.977 177.791 175.900 -0.144 0.000 1.154 71 Y CA 1.965 60.062 58.100 -0.006 0.000 1.149 71 Y CB -0.466 38.081 38.460 0.145 0.000 0.976 71 Y HN 0.223 nan 8.280 nan 0.000 0.505 72 L N -0.620 120.350 121.223 -0.422 0.000 2.042 72 L HA -0.312 4.029 4.340 0.003 0.000 0.210 72 L C 2.506 179.192 176.870 -0.306 0.000 1.076 72 L CA 1.974 56.504 54.840 -0.516 0.000 0.749 72 L CB -0.828 40.886 42.059 -0.575 0.000 0.893 72 L HN 0.403 nan 8.230 nan 0.000 0.432 73 H N -0.455 118.449 119.070 -0.277 0.000 2.357 73 H HA -0.146 4.411 4.556 0.002 0.000 0.301 73 H C 2.113 177.303 175.328 -0.231 0.000 1.082 73 H CA 0.969 56.898 56.048 -0.199 0.000 1.342 73 H CB 0.227 29.921 29.762 -0.112 0.000 1.389 73 H HN 0.407 nan 8.280 nan 0.000 0.511 74 E N 0.488 120.610 120.200 -0.129 0.000 2.267 74 E HA -0.157 4.195 4.350 0.003 0.000 0.197 74 E C 0.653 177.076 176.600 -0.294 0.000 0.998 74 E CA 1.054 57.346 56.400 -0.180 0.000 0.830 74 E CB -0.020 29.582 29.700 -0.163 0.000 0.751 74 E HN 0.553 nan 8.360 nan 0.000 0.491 75 N N 0.383 118.809 118.700 -0.458 0.000 2.234 75 N HA 0.098 4.839 4.740 0.003 0.000 0.227 75 N C -0.864 174.378 175.510 -0.446 0.000 1.151 75 N CA -0.139 52.550 53.050 -0.601 0.000 0.865 75 N CB 0.647 38.431 38.487 -1.172 0.000 1.066 75 N HN 0.013 nan 8.380 nan 0.000 0.515 76 N N -0.209 118.330 118.700 -0.268 0.000 2.735 76 N HA -0.146 4.596 4.740 0.003 0.000 0.248 76 N C -1.135 174.315 175.510 -0.099 0.000 1.083 76 N CA 0.492 53.446 53.050 -0.160 0.000 0.703 76 N CB -1.285 37.123 38.487 -0.132 0.000 1.005 76 N HN 0.043 nan 8.380 nan 0.000 0.550 77 V N 1.086 120.934 119.914 -0.110 0.000 2.370 77 V HA 0.364 4.485 4.120 0.003 0.000 0.283 77 V C 1.292 177.424 176.094 0.064 0.000 1.023 77 V CA 0.051 62.332 62.300 -0.032 0.000 0.857 77 V CB 1.680 33.439 31.823 -0.107 0.000 0.985 77 V HN 0.396 nan 8.190 nan 0.000 0.443 78 T N 0.446 115.062 114.554 0.104 0.000 3.132 78 T HA 0.173 4.524 4.350 0.003 0.000 0.274 78 T C 1.319 176.103 174.700 0.140 0.000 1.011 78 T CA 0.147 62.338 62.100 0.151 0.000 0.899 78 T CB -0.292 68.637 68.868 0.101 0.000 1.089 78 T HN 0.610 nan 8.240 nan 0.000 0.543 79 I N -3.421 117.229 120.570 0.133 0.000 2.850 79 I HA 0.159 4.331 4.170 0.003 0.000 0.266 79 I C 1.216 177.421 176.117 0.146 0.000 1.257 79 I CA 0.785 62.140 61.300 0.091 0.000 1.465 79 I CB -0.419 37.600 38.000 0.031 0.000 1.091 79 I HN 0.205 nan 8.210 nan 0.000 0.467 80 W N 1.199 122.620 121.300 0.200 0.000 2.862 80 W HA 0.213 4.875 4.660 0.002 0.000 0.376 80 W C 1.401 178.104 176.519 0.307 0.000 1.028 80 W CA -0.468 57.095 57.345 0.364 0.000 1.757 80 W CB 0.301 29.880 29.460 0.199 0.000 1.128 80 W HN 0.018 nan 8.180 nan 0.000 0.566 81 D N 0.814 121.401 120.400 0.313 0.000 2.123 81 D HA -0.201 4.441 4.640 0.003 0.000 0.196 81 D C 1.468 177.776 176.300 0.013 0.000 0.992 81 D CA 1.550 55.648 54.000 0.162 0.000 0.833 81 D CB -0.258 40.620 40.800 0.130 0.000 0.954 81 D HN 0.223 nan 8.370 nan 0.000 0.455 82 E N -0.603 119.422 120.200 -0.292 0.000 2.331 82 E HA -0.132 4.220 4.350 0.003 0.000 0.199 82 E C 1.267 177.466 176.600 -0.668 0.000 1.008 82 E CA 0.623 56.606 56.400 -0.694 0.000 0.843 82 E CB -0.122 28.787 29.700 -1.319 0.000 0.761 82 E HN 0.519 nan 8.360 nan 0.000 0.507 83 W N -0.223 121.187 121.300 0.184 0.000 3.008 83 W HA 0.506 5.168 4.660 0.002 0.000 0.355 83 W C 0.286 176.928 176.519 0.204 0.000 1.095 83 W CA -0.500 56.976 57.345 0.218 0.000 1.738 83 W CB 0.093 29.755 29.460 0.336 0.000 1.091 83 W HN -0.095 nan 8.180 nan 0.000 0.574 84 A N 2.277 125.292 122.820 0.324 0.000 2.327 84 A HA 0.310 4.631 4.320 0.003 0.000 0.283 84 A C 0.379 178.044 177.584 0.135 0.000 1.127 84 A CA -0.202 51.970 52.037 0.224 0.000 0.810 84 A CB 0.438 19.547 19.000 0.182 0.000 1.066 84 A HN 0.138 nan 8.150 nan 0.000 0.492 85 D N 1.294 121.760 120.400 0.110 0.000 2.414 85 D HA 0.111 4.753 4.640 0.003 0.000 0.259 85 D C 0.582 176.918 176.300 0.061 0.000 1.269 85 D CA -0.141 53.904 54.000 0.076 0.000 1.028 85 D CB 0.057 40.895 40.800 0.063 0.000 1.093 85 D HN 0.470 nan 8.370 nan 0.000 0.545 86 E N -0.495 119.734 120.200 0.047 0.000 2.130 86 E HA -0.216 4.136 4.350 0.003 0.000 0.196 86 E C 1.151 177.778 176.600 0.044 0.000 0.998 86 E CA 1.762 58.187 56.400 0.041 0.000 0.806 86 E CB -0.644 29.075 29.700 0.031 0.000 0.738 86 E HN 0.556 nan 8.360 nan 0.000 0.459 87 N N -0.733 117.993 118.700 0.043 0.000 2.322 87 N HA 0.197 4.939 4.740 0.003 0.000 0.194 87 N C 0.695 176.234 175.510 0.049 0.000 1.126 87 N CA 0.450 53.526 53.050 0.042 0.000 0.845 87 N CB 0.986 39.493 38.487 0.034 0.000 0.976 87 N HN 0.270 nan 8.380 nan 0.000 0.475 88 G N 0.175 109.008 108.800 0.056 0.000 2.179 88 G HA2 -0.249 3.713 3.960 0.003 0.000 0.260 88 G HA3 -0.249 3.713 3.960 0.003 0.000 0.260 88 G C -0.601 174.344 174.900 0.074 0.000 0.977 88 G CA -0.165 44.965 45.100 0.051 0.000 0.641 88 G HN 0.297 nan 8.290 nan 0.000 0.533 89 D N -0.264 120.178 120.400 0.070 0.000 2.255 89 D HA 0.512 5.154 4.640 0.003 0.000 0.249 89 D C 1.400 177.747 176.300 0.078 0.000 1.078 89 D CA -0.191 53.847 54.000 0.064 0.000 0.896 89 D CB 1.447 42.268 40.800 0.035 0.000 1.194 89 D HN 0.152 nan 8.370 nan 0.000 0.429 90 L N 0.989 122.244 121.223 0.053 0.000 2.731 90 L HA 0.254 4.596 4.340 0.003 0.000 0.240 90 L C 1.160 178.014 176.870 -0.026 0.000 1.120 90 L CA 0.078 54.947 54.840 0.048 0.000 0.913 90 L CB 0.277 42.335 42.059 -0.002 0.000 1.213 90 L HN 0.650 nan 8.230 nan 0.000 0.515 91 G N 1.207 109.973 108.800 -0.056 0.000 2.710 91 G HA2 -0.157 3.805 3.960 0.003 0.000 0.668 91 G HA3 -0.157 3.805 3.960 0.003 0.000 0.668 91 G C -2.647 172.158 174.900 -0.159 0.000 1.320 91 G CA -0.705 44.340 45.100 -0.092 0.000 0.860 91 G HN -0.057 nan 8.290 nan 0.000 0.538 92 P HA 0.321 nan 4.420 nan 0.000 0.235 92 P C 0.918 178.042 177.300 -0.294 0.000 1.765 92 P CA 0.671 63.640 63.100 -0.218 0.000 1.034 92 P CB -0.292 31.288 31.700 -0.199 0.000 1.984 93 V N -0.464 119.236 119.914 -0.358 0.000 3.700 93 V HA 0.206 4.327 4.120 0.003 0.000 0.277 93 V C 1.539 177.291 176.094 -0.570 0.000 1.067 93 V CA -0.434 61.553 62.300 -0.522 0.000 0.897 93 V CB -0.879 30.598 31.823 -0.578 0.000 1.231 93 V HN 0.089 nan 8.190 nan 0.000 0.425 94 Y N 1.426 121.398 120.300 -0.547 0.000 1.891 94 Y HA -0.323 4.229 4.550 0.003 0.000 0.206 94 Y C 2.784 178.055 175.900 -1.047 0.000 1.161 94 Y CA 2.945 60.443 58.100 -1.004 0.000 0.966 94 Y CB -1.962 35.508 38.460 -1.650 0.000 0.784 94 Y HN 0.779 nan 8.280 nan 0.000 0.549 95 G N -0.710 107.661 108.800 -0.714 0.000 2.574 95 G HA2 -0.423 3.538 3.960 0.003 0.000 0.220 95 G HA3 -0.423 3.538 3.960 0.003 0.000 0.220 95 G C 1.632 176.399 174.900 -0.222 0.000 1.173 95 G CA 1.879 46.710 45.100 -0.448 0.000 0.772 95 G HN 0.435 nan 8.290 nan 0.000 0.585 96 K N 0.079 120.334 120.400 -0.241 0.000 2.002 96 K HA -0.085 4.236 4.320 0.003 0.000 0.209 96 K C 2.575 179.182 176.600 0.011 0.000 1.048 96 K CA 1.605 57.819 56.287 -0.120 0.000 0.930 96 K CB -0.395 32.006 32.500 -0.164 0.000 0.714 96 K HN 0.222 nan 8.250 nan 0.000 0.438 97 Q N -0.549 119.253 119.800 0.004 0.000 2.181 97 Q HA -0.155 4.186 4.340 0.003 0.000 0.205 97 Q C 1.932 178.235 176.000 0.505 0.000 0.980 97 Q CA 1.327 57.264 55.803 0.223 0.000 0.862 97 Q CB -0.355 28.507 28.738 0.207 0.000 0.905 97 Q HN 0.473 nan 8.270 nan 0.000 0.429 98 W N 0.736 122.132 121.300 0.161 0.000 2.443 98 W HA 0.022 4.684 4.660 0.004 0.000 0.296 98 W C 1.988 178.602 176.519 0.158 0.000 1.202 98 W CA 0.326 57.781 57.345 0.183 0.000 1.312 98 W CB -0.271 29.309 29.460 0.200 0.000 1.120 98 W HN 0.091 nan 8.180 nan 0.000 0.536 99 R N -0.283 120.427 120.500 0.350 0.000 2.280 99 R HA 0.323 4.664 4.340 0.003 0.000 0.195 99 R C 0.290 176.678 176.300 0.148 0.000 0.935 99 R CA 0.743 56.963 56.100 0.200 0.000 1.033 99 R CB -0.199 30.153 30.300 0.087 0.000 0.964 99 R HN 0.013 nan 8.270 nan 0.000 0.489 100 A N 0.286 123.224 122.820 0.197 0.000 3.411 100 A HA 0.086 4.408 4.320 0.003 0.000 0.238 100 A C -1.196 176.596 177.584 0.348 0.000 1.140 100 A CA -0.730 51.448 52.037 0.235 0.000 0.980 100 A CB -0.252 18.798 19.000 0.085 0.000 1.371 100 A HN 0.310 nan 8.150 nan 0.000 0.700 101 W N 4.045 125.426 121.300 0.135 0.000 2.381 101 W HA 0.308 4.971 4.660 0.004 0.000 0.321 101 W C -2.866 173.662 176.519 0.015 0.000 1.407 101 W CA -1.394 55.997 57.345 0.078 0.000 1.274 101 W CB 0.777 30.271 29.460 0.058 0.000 1.310 101 W HN 0.355 nan 8.180 nan 0.000 0.551 102 P HA 0.077 nan 4.420 nan 0.000 0.280 102 P C -0.133 177.102 177.300 -0.108 0.000 1.244 102 P CA 0.183 63.081 63.100 -0.336 0.000 0.784 102 P CB 1.429 32.921 31.700 -0.346 0.000 0.913 103 T N 0.139 114.638 114.554 -0.091 0.000 2.944 103 T HA 0.465 4.816 4.350 0.003 0.000 0.284 103 T C -1.831 172.852 174.700 -0.028 0.000 1.010 103 T CA -1.985 60.144 62.100 0.049 0.000 1.025 103 T CB 0.553 69.453 68.868 0.053 0.000 1.079 103 T HN 0.104 nan 8.240 nan 0.000 0.516 104 P HA 0.065 nan 4.420 nan 0.000 0.225 104 P C 0.441 177.734 177.300 -0.013 0.000 1.156 104 P CA 0.635 63.731 63.100 -0.006 0.000 0.787 104 P CB -0.101 31.609 31.700 0.016 0.000 0.802 105 D N -1.757 118.639 120.400 -0.008 0.000 2.395 105 D HA 0.220 4.861 4.640 0.003 0.000 0.226 105 D C 1.292 177.586 176.300 -0.010 0.000 1.146 105 D CA -0.035 53.962 54.000 -0.005 0.000 0.830 105 D CB -0.865 39.938 40.800 0.005 0.000 0.958 105 D HN 0.142 nan 8.370 nan 0.000 0.501 106 G N -0.028 108.752 108.800 -0.034 0.000 2.179 106 G HA2 -0.338 3.623 3.960 0.003 0.000 0.260 106 G HA3 -0.338 3.623 3.960 0.003 0.000 0.260 106 G C 0.440 175.332 174.900 -0.013 0.000 0.977 106 G CA -0.017 45.069 45.100 -0.025 0.000 0.641 106 G HN 0.481 nan 8.290 nan 0.000 0.533 107 R N -0.317 120.160 120.500 -0.038 0.000 2.549 107 R HA 0.758 5.100 4.340 0.003 0.000 0.259 107 R C -0.136 176.104 176.300 -0.101 0.000 1.095 107 R CA -0.590 55.519 56.100 0.016 0.000 1.148 107 R CB 0.643 30.962 30.300 0.033 0.000 1.181 107 R HN 0.399 nan 8.270 nan 0.000 0.571 108 H N 0.120 119.232 119.070 0.070 0.000 2.865 108 H HA 0.361 4.918 4.556 0.002 0.000 0.362 108 H C -0.847 174.542 175.328 0.101 0.000 1.114 108 H CA -0.537 55.569 56.048 0.098 0.000 1.208 108 H CB 1.734 31.532 29.762 0.060 0.000 1.727 108 H HN 0.284 nan 8.280 nan 0.000 0.534 109 I N 2.040 122.756 120.570 0.244 0.000 2.404 109 I HA 0.036 4.207 4.170 0.003 0.000 0.293 109 I C 0.037 176.255 176.117 0.169 0.000 0.992 109 I CA -0.600 60.794 61.300 0.156 0.000 1.149 109 I CB 1.710 39.754 38.000 0.072 0.000 1.315 109 I HN 0.434 nan 8.210 nan 0.000 0.446 110 D N 5.865 126.338 120.400 0.121 0.000 2.479 110 D HA 0.133 4.775 4.640 0.003 0.000 0.218 110 D C 0.828 177.196 176.300 0.112 0.000 1.131 110 D CA -0.044 54.034 54.000 0.131 0.000 0.916 110 D CB 0.915 41.778 40.800 0.104 0.000 1.022 110 D HN 0.479 nan 8.370 nan 0.000 0.515 111 Q N 2.560 122.426 119.800 0.111 0.000 2.226 111 Q HA -0.109 4.233 4.340 0.003 0.000 0.204 111 Q C 1.600 177.612 176.000 0.020 0.000 0.975 111 Q CA 0.736 56.550 55.803 0.019 0.000 0.866 111 Q CB 0.493 29.210 28.738 -0.035 0.000 0.915 111 Q HN 0.602 nan 8.270 nan 0.000 0.440 112 I N 0.355 121.003 120.570 0.131 0.000 2.202 112 I HA -0.184 3.988 4.170 0.003 0.000 0.242 112 I C 2.127 178.313 176.117 0.115 0.000 1.091 112 I CA 1.434 62.822 61.300 0.145 0.000 1.368 112 I CB -1.425 36.791 38.000 0.360 0.000 1.058 112 I HN 0.158 nan 8.210 nan 0.000 0.410 113 T N 0.673 115.354 114.554 0.212 0.000 2.746 113 T HA -0.135 4.216 4.350 0.003 0.000 0.267 113 T C 1.928 176.659 174.700 0.052 0.000 1.039 113 T CA 1.929 64.126 62.100 0.161 0.000 1.142 113 T CB -0.367 68.626 68.868 0.208 0.000 0.866 113 T HN 0.324 nan 8.240 nan 0.000 0.444 114 T N 1.811 116.385 114.554 0.034 0.000 2.720 114 T HA -0.091 4.261 4.350 0.003 0.000 0.268 114 T C 2.131 176.806 174.700 -0.043 0.000 1.037 114 T CA 0.954 63.048 62.100 -0.010 0.000 1.144 114 T CB -0.546 68.306 68.868 -0.025 0.000 0.864 114 T HN 0.136 nan 8.240 nan 0.000 0.444 115 V N 1.144 121.020 119.914 -0.062 0.000 2.427 115 V HA -0.072 4.050 4.120 0.003 0.000 0.248 115 V C 2.416 178.422 176.094 -0.147 0.000 1.051 115 V CA 1.301 63.538 62.300 -0.106 0.000 1.048 115 V CB -0.524 31.229 31.823 -0.117 0.000 0.666 115 V HN 0.439 nan 8.190 nan 0.000 0.456 116 L N -0.142 121.008 121.223 -0.122 0.000 2.093 116 L HA -0.146 4.195 4.340 0.003 0.000 0.208 116 L C 2.457 179.276 176.870 -0.086 0.000 1.085 116 L CA 1.306 56.070 54.840 -0.127 0.000 0.755 116 L CB -0.617 41.384 42.059 -0.097 0.000 0.904 116 L HN 0.374 nan 8.230 nan 0.000 0.435 117 N N -0.088 118.580 118.700 -0.053 0.000 2.084 117 N HA -0.198 4.543 4.740 0.003 0.000 0.190 117 N C 1.864 177.345 175.510 -0.049 0.000 1.030 117 N CA 1.270 54.297 53.050 -0.038 0.000 0.849 117 N CB -0.182 38.293 38.487 -0.020 0.000 1.012 117 N HN 0.425 nan 8.380 nan 0.000 0.423 118 Q N 0.336 120.101 119.800 -0.058 0.000 2.079 118 Q HA 0.010 4.351 4.340 0.003 0.000 0.200 118 Q C 2.174 178.134 176.000 -0.067 0.000 0.974 118 Q CA 0.752 56.522 55.803 -0.056 0.000 0.840 118 Q CB -0.109 28.598 28.738 -0.052 0.000 0.898 118 Q HN 0.353 nan 8.270 nan 0.000 0.430 119 L N 0.416 121.581 121.223 -0.097 0.000 2.191 119 L HA -0.205 4.137 4.340 0.003 0.000 0.212 119 L C 2.010 178.831 176.870 -0.082 0.000 1.103 119 L CA 1.273 56.048 54.840 -0.108 0.000 0.769 119 L CB -0.168 41.788 42.059 -0.173 0.000 0.908 119 L HN 0.181 nan 8.230 nan 0.000 0.438 120 K N -0.964 119.394 120.400 -0.070 0.000 2.244 120 K HA 0.058 4.379 4.320 0.003 0.000 0.200 120 K C 1.584 178.159 176.600 -0.043 0.000 1.052 120 K CA 0.480 56.735 56.287 -0.053 0.000 0.980 120 K CB 0.198 32.670 32.500 -0.047 0.000 0.838 120 K HN 0.254 nan 8.250 nan 0.000 0.481 121 N N 0.317 118.992 118.700 -0.041 0.000 2.368 121 N HA -0.048 4.693 4.740 0.003 0.000 0.178 121 N C -0.220 175.270 175.510 -0.034 0.000 1.076 121 N CA 0.769 53.800 53.050 -0.033 0.000 0.889 121 N CB 0.706 39.177 38.487 -0.027 0.000 1.040 121 N HN 0.024 nan 8.380 nan 0.000 0.463 122 D N -0.022 120.354 120.400 -0.040 0.000 3.060 122 D HA 0.148 4.790 4.640 0.003 0.000 0.326 122 D C -1.911 174.360 176.300 -0.047 0.000 1.253 122 D CA -1.376 52.601 54.000 -0.039 0.000 0.737 122 D CB 0.770 41.550 40.800 -0.032 0.000 1.260 122 D HN -0.006 nan 8.370 nan 0.000 0.542 123 P HA -0.075 nan 4.420 nan 0.000 0.223 123 P C 0.405 177.646 177.300 -0.098 0.000 1.144 123 P CA 0.779 63.833 63.100 -0.076 0.000 0.783 123 P CB 0.519 32.170 31.700 -0.082 0.000 0.771 124 D N -0.501 119.849 120.400 -0.084 0.000 2.340 124 D HA 0.012 4.654 4.640 0.003 0.000 0.220 124 D C 0.869 177.139 176.300 -0.050 0.000 1.039 124 D CA 0.310 54.255 54.000 -0.092 0.000 0.866 124 D CB 0.038 40.796 40.800 -0.069 0.000 0.913 124 D HN 0.143 nan 8.370 nan 0.000 0.523 125 S N 0.357 116.037 115.700 -0.033 0.000 2.568 125 S HA 0.074 4.545 4.470 0.003 0.000 0.282 125 S C 1.066 175.678 174.600 0.020 0.000 1.338 125 S CA -0.161 58.034 58.200 -0.009 0.000 1.045 125 S CB 0.826 64.018 63.200 -0.014 0.000 0.873 125 S HN 0.084 nan 8.310 nan 0.000 0.516 126 R N 2.071 122.589 120.500 0.030 0.000 2.468 126 R HA 0.249 4.591 4.340 0.003 0.000 0.280 126 R C 0.702 177.025 176.300 0.039 0.000 0.963 126 R CA -0.003 56.132 56.100 0.058 0.000 1.083 126 R CB 0.284 30.617 30.300 0.056 0.000 1.200 126 R HN 0.516 nan 8.270 nan 0.000 0.541 127 R N 0.553 121.062 120.500 0.015 0.000 2.613 127 R HA 0.295 4.636 4.340 0.003 0.000 0.361 127 R C -0.181 176.098 176.300 -0.035 0.000 1.072 127 R CA -0.108 55.985 56.100 -0.012 0.000 1.089 127 R CB 0.622 30.907 30.300 -0.025 0.000 1.343 127 R HN 0.057 nan 8.270 nan 0.000 0.571 128 I N 2.157 122.726 120.570 -0.002 0.000 2.227 128 I HA 0.203 4.375 4.170 0.003 0.000 0.297 128 I C -0.263 175.833 176.117 -0.034 0.000 1.173 128 I CA 0.330 61.636 61.300 0.010 0.000 1.356 128 I CB -0.039 38.014 38.000 0.089 0.000 1.485 128 I HN 0.009 nan 8.210 nan 0.000 0.604 129 I N 4.434 124.889 120.570 -0.191 0.000 2.828 129 I HA 0.486 4.657 4.170 0.003 0.000 0.302 129 I C -0.695 175.067 176.117 -0.591 0.000 1.101 129 I CA -0.998 60.029 61.300 -0.456 0.000 1.031 129 I CB 2.900 40.555 38.000 -0.575 0.000 1.231 129 I HN -0.075 nan 8.210 nan 0.000 0.427 130 V N 3.092 122.432 119.914 -0.956 0.000 2.483 130 V HA 0.435 4.556 4.120 0.003 0.000 0.297 130 V C -0.376 175.238 176.094 -0.801 0.000 1.027 130 V CA -0.485 61.261 62.300 -0.924 0.000 0.855 130 V CB 1.645 32.630 31.823 -1.398 0.000 0.995 130 V HN 0.740 nan 8.190 nan 0.000 0.424 131 S N 3.010 118.508 115.700 -0.338 0.000 2.482 131 S HA 0.758 5.230 4.470 0.003 0.000 0.303 131 S C 0.650 175.556 174.600 0.510 0.000 1.091 131 S CA 0.269 58.522 58.200 0.088 0.000 1.057 131 S CB 1.907 65.199 63.200 0.154 0.000 1.031 131 S HN 0.989 nan 8.310 nan 0.000 0.485 132 A N 4.187 127.410 122.820 0.671 0.000 2.343 132 A HA 0.255 4.577 4.320 0.003 0.000 0.223 132 A C 0.566 178.419 177.584 0.450 0.000 1.214 132 A CA -0.447 51.960 52.037 0.617 0.000 0.900 132 A CB -0.013 19.374 19.000 0.644 0.000 0.942 132 A HN 0.868 nan 8.150 nan 0.000 0.507 133 W N 2.651 124.204 121.300 0.421 0.000 1.828 133 W HA 0.159 4.821 4.660 0.004 0.000 0.470 133 W C -0.466 176.242 176.519 0.315 0.000 0.786 133 W CA -0.325 57.199 57.345 0.297 0.000 1.816 133 W CB -0.070 29.557 29.460 0.279 0.000 1.798 133 W HN 0.214 nan 8.180 nan 0.000 0.252 134 N N 3.260 121.824 118.700 -0.227 0.000 2.602 134 N HA 0.007 4.749 4.740 0.003 0.000 0.238 134 N C 1.018 176.258 175.510 -0.450 0.000 1.084 134 N CA 0.074 52.833 53.050 -0.485 0.000 0.952 134 N CB 0.963 38.812 38.487 -1.063 0.000 1.244 134 N HN 0.099 nan 8.380 nan 0.000 0.512 135 V N 2.857 122.626 119.914 -0.242 0.000 2.317 135 V HA -0.239 3.882 4.120 0.003 0.000 0.251 135 V C 2.090 178.073 176.094 -0.184 0.000 1.065 135 V CA 2.360 64.546 62.300 -0.191 0.000 1.049 135 V CB -0.689 31.176 31.823 0.070 0.000 0.651 135 V HN 0.731 nan 8.190 nan 0.000 0.450 136 G N -1.569 107.128 108.800 -0.171 0.000 2.956 136 G HA2 -0.013 3.949 3.960 0.003 0.000 0.207 136 G HA3 -0.013 3.949 3.960 0.003 0.000 0.207 136 G C 1.063 175.835 174.900 -0.215 0.000 1.162 136 G CA 0.231 45.235 45.100 -0.160 0.000 0.796 136 G HN 0.591 nan 8.290 nan 0.000 0.527 137 E N -0.765 119.261 120.200 -0.289 0.000 2.639 137 E HA 0.160 4.512 4.350 0.003 0.000 0.225 137 E C 1.951 178.390 176.600 -0.268 0.000 0.921 137 E CA -0.298 55.935 56.400 -0.278 0.000 1.184 137 E CB 0.325 29.819 29.700 -0.344 0.000 1.160 137 E HN 0.292 nan 8.360 nan 0.000 0.547 138 L N 2.241 123.278 121.223 -0.311 0.000 2.051 138 L HA -0.269 4.073 4.340 0.003 0.000 0.214 138 L C 2.163 178.922 176.870 -0.186 0.000 1.076 138 L CA 1.902 56.557 54.840 -0.308 0.000 0.758 138 L CB -0.578 41.264 42.059 -0.361 0.000 0.890 138 L HN 0.206 nan 8.230 nan 0.000 0.433 139 D N -0.234 120.083 120.400 -0.139 0.000 2.310 139 D HA -0.192 4.449 4.640 0.003 0.000 0.212 139 D C 1.670 177.925 176.300 -0.076 0.000 0.965 139 D CA 1.128 55.077 54.000 -0.084 0.000 0.879 139 D CB -0.237 40.525 40.800 -0.063 0.000 0.921 139 D HN 0.327 nan 8.370 nan 0.000 0.510 140 K N -0.707 119.629 120.400 -0.105 0.000 2.361 140 K HA 0.176 4.497 4.320 0.003 0.000 0.196 140 K C 0.840 177.386 176.600 -0.090 0.000 1.039 140 K CA 0.047 56.280 56.287 -0.091 0.000 1.001 140 K CB 0.171 32.605 32.500 -0.110 0.000 0.795 140 K HN 0.197 nan 8.250 nan 0.000 0.495 141 M N 0.405 119.935 119.600 -0.118 0.000 2.233 141 M HA 0.137 4.618 4.480 0.003 0.000 0.350 141 M C 1.206 177.487 176.300 -0.033 0.000 1.176 141 M CA -0.228 55.003 55.300 -0.115 0.000 1.150 141 M CB 1.260 33.748 32.600 -0.188 0.000 1.530 141 M HN 0.045 nan 8.290 nan 0.000 0.459 142 A N 2.939 125.769 122.820 0.016 0.000 1.969 142 A HA 0.119 4.441 4.320 0.003 0.000 0.218 142 A C 0.453 178.130 177.584 0.154 0.000 1.169 142 A CA 1.278 53.392 52.037 0.128 0.000 0.635 142 A CB 0.145 19.277 19.000 0.219 0.000 0.810 142 A HN 0.588 nan 8.150 nan 0.000 0.445 143 L N -2.374 118.901 121.223 0.086 0.000 2.505 143 L HA 0.628 4.970 4.340 0.003 0.000 0.259 143 L C -0.273 176.594 176.870 -0.004 0.000 0.952 143 L CA -0.433 54.444 54.840 0.062 0.000 0.840 143 L CB 1.497 43.577 42.059 0.036 0.000 1.358 143 L HN 0.160 nan 8.230 nan 0.000 0.409 144 A N 4.648 127.478 122.820 0.018 0.000 2.450 144 A HA 0.659 4.981 4.320 0.003 0.000 0.255 144 A C -2.310 175.328 177.584 0.091 0.000 1.096 144 A CA -0.955 51.071 52.037 -0.019 0.000 0.778 144 A CB -0.674 18.374 19.000 0.080 0.000 1.031 144 A HN 0.555 nan 8.150 nan 0.000 0.494 145 P HA 0.078 nan 4.420 nan 0.000 0.264 145 P C 0.311 177.863 177.300 0.420 0.000 1.183 145 P CA -0.225 62.957 63.100 0.136 0.000 0.763 145 P CB 0.481 32.217 31.700 0.059 0.000 0.807 146 C N 1.290 120.842 119.300 0.421 0.000 2.668 146 C HA -0.020 4.441 4.460 0.003 0.000 0.283 146 C C 1.193 176.450 174.990 0.446 0.000 1.317 146 C CA 0.460 59.727 59.018 0.416 0.000 1.696 146 C CB -1.724 26.270 27.740 0.424 0.000 2.138 146 C HN 0.699 nan 8.230 nan 0.000 0.520 147 H N -0.055 119.310 119.070 0.492 0.000 3.092 147 H HA 0.563 5.121 4.556 0.003 0.000 0.263 147 H C 0.712 176.403 175.328 0.604 0.000 1.611 147 H CA 0.284 56.581 56.048 0.415 0.000 1.457 147 H CB 0.091 30.051 29.762 0.329 0.000 1.731 147 H HN 0.306 nan 8.280 nan 0.000 0.532 148 A N 3.074 126.238 122.820 0.574 0.000 2.119 148 A HA 0.131 4.453 4.320 0.003 0.000 0.216 148 A C 0.077 178.110 177.584 0.748 0.000 1.152 148 A CA 0.389 52.823 52.037 0.663 0.000 0.708 148 A CB -0.058 19.301 19.000 0.598 0.000 0.805 148 A HN 0.628 nan 8.150 nan 0.000 0.460 149 F N -0.591 119.635 119.950 0.460 0.000 2.654 149 F HA 0.505 5.033 4.527 0.002 0.000 0.314 149 F C -1.870 174.164 175.800 0.390 0.000 1.116 149 F CA -1.700 56.511 58.000 0.351 0.000 1.017 149 F CB 1.288 40.384 39.000 0.161 0.000 1.285 149 F HN 0.149 nan 8.300 nan 0.000 0.448 150 F N 2.720 122.558 119.950 -0.187 0.000 2.601 150 F HA 0.692 5.220 4.527 0.002 0.000 0.309 150 F C -1.560 174.011 175.800 -0.382 0.000 1.089 150 F CA -1.038 56.837 58.000 -0.209 0.000 0.940 150 F CB 1.674 40.543 39.000 -0.217 0.000 1.273 150 F HN 0.589 nan 8.300 nan 0.000 0.450 151 Q N 2.139 121.843 119.800 -0.159 0.000 2.337 151 Q HA 0.605 4.947 4.340 0.003 0.000 0.270 151 Q C -2.110 173.782 176.000 -0.180 0.000 1.043 151 Q CA -0.601 55.092 55.803 -0.183 0.000 0.794 151 Q CB 1.908 30.637 28.738 -0.015 0.000 1.281 151 Q HN 0.680 nan 8.270 nan 0.000 0.446 152 F N 2.414 122.406 119.950 0.070 0.000 2.403 152 F HA 0.542 5.071 4.527 0.002 0.000 0.326 152 F C -0.546 175.361 175.800 0.177 0.000 1.081 152 F CA -0.306 57.769 58.000 0.124 0.000 1.041 152 F CB 1.177 40.217 39.000 0.066 0.000 1.234 152 F HN 0.535 nan 8.300 nan 0.000 0.503 153 Y N 0.660 121.102 120.300 0.238 0.000 2.519 153 Y HA 0.667 5.218 4.550 0.002 0.000 0.336 153 Y C -2.021 173.945 175.900 0.109 0.000 1.089 153 Y CA -1.060 57.115 58.100 0.126 0.000 1.025 153 Y CB 1.505 40.014 38.460 0.081 0.000 1.318 153 Y HN 0.341 nan 8.280 nan 0.000 0.452 154 V N 4.282 123.942 119.914 -0.423 0.000 2.656 154 V HA 0.986 5.107 4.120 0.003 0.000 0.307 154 V C -0.876 174.911 176.094 -0.512 0.000 1.051 154 V CA -0.194 61.924 62.300 -0.303 0.000 0.893 154 V CB 1.369 33.089 31.823 -0.173 0.000 0.999 154 V HN 1.039 nan 8.190 nan 0.000 0.426 155 A N 2.715 125.404 122.820 -0.219 0.000 2.547 155 A HA 0.655 4.977 4.320 0.003 0.000 0.298 155 A C -0.564 177.010 177.584 -0.017 0.000 1.062 155 A CA -0.462 51.497 52.037 -0.129 0.000 0.748 155 A CB 1.063 20.045 19.000 -0.031 0.000 1.288 155 A HN 0.873 nan 8.150 nan 0.000 0.396 156 D N 1.382 121.771 120.400 -0.017 0.000 2.800 156 D HA -0.178 4.464 4.640 0.003 0.000 0.232 156 D C 1.098 177.399 176.300 0.002 0.000 1.137 156 D CA 2.770 56.772 54.000 0.003 0.000 0.718 156 D CB -1.446 39.369 40.800 0.025 0.000 1.084 156 D HN 2.359 nan 8.370 nan 0.000 0.432 157 G N -0.388 108.404 108.800 -0.015 0.000 2.187 157 G HA2 -0.374 3.587 3.960 0.003 0.000 0.261 157 G HA3 -0.374 3.587 3.960 0.003 0.000 0.261 157 G C 0.168 175.068 174.900 0.001 0.000 1.000 157 G CA 0.995 46.088 45.100 -0.012 0.000 0.718 157 G HN 0.512 nan 8.290 nan 0.000 0.519 158 K N -0.740 119.667 120.400 0.012 0.000 2.270 158 K HA 0.651 4.972 4.320 0.003 0.000 0.255 158 K C -0.668 175.968 176.600 0.060 0.000 0.936 158 K CA -1.098 55.211 56.287 0.038 0.000 0.809 158 K CB 2.278 34.813 32.500 0.059 0.000 1.131 158 K HN 0.089 nan 8.250 nan 0.000 0.427 159 L N 1.658 122.924 121.223 0.072 0.000 2.275 159 L HA 0.384 4.726 4.340 0.003 0.000 0.288 159 L C -0.773 176.218 176.870 0.200 0.000 1.046 159 L CA 0.435 55.351 54.840 0.127 0.000 0.805 159 L CB 1.481 43.593 42.059 0.089 0.000 1.193 159 L HN 0.532 nan 8.230 nan 0.000 0.426 160 S N 3.121 118.996 115.700 0.292 0.000 2.677 160 S HA 0.753 5.224 4.470 0.003 0.000 0.304 160 S C -1.438 173.352 174.600 0.317 0.000 1.108 160 S CA -0.589 57.782 58.200 0.285 0.000 0.944 160 S CB 1.740 65.097 63.200 0.261 0.000 1.127 160 S HN 0.834 nan 8.310 nan 0.000 0.511 161 C N 1.562 121.005 119.300 0.238 0.000 2.891 161 C HA 0.668 5.129 4.460 0.003 0.000 0.342 161 C C -1.463 173.572 174.990 0.075 0.000 1.126 161 C CA -0.307 58.787 59.018 0.127 0.000 1.322 161 C CB 1.132 28.984 27.740 0.186 0.000 1.763 161 C HN 0.973 nan 8.230 nan 0.000 0.491 162 Q N 3.597 123.381 119.800 -0.028 0.000 2.340 162 Q HA 0.760 5.102 4.340 0.003 0.000 0.268 162 Q C -1.729 174.240 176.000 -0.051 0.000 1.031 162 Q CA -0.614 55.128 55.803 -0.102 0.000 0.804 162 Q CB 1.850 30.532 28.738 -0.093 0.000 1.286 162 Q HN 0.775 nan 8.270 nan 0.000 0.448 163 L N 4.009 125.137 121.223 -0.157 0.000 2.346 163 L HA 0.509 4.850 4.340 0.003 0.000 0.274 163 L C -2.012 174.741 176.870 -0.195 0.000 1.007 163 L CA -0.562 54.209 54.840 -0.114 0.000 0.818 163 L CB 1.643 43.557 42.059 -0.241 0.000 1.284 163 L HN 0.715 nan 8.230 nan 0.000 0.424 164 Y N 3.845 124.080 120.300 -0.109 0.000 2.356 164 Y HA 0.472 5.023 4.550 0.002 0.000 0.334 164 Y C -0.472 175.342 175.900 -0.145 0.000 0.958 164 Y CA -0.231 57.742 58.100 -0.212 0.000 1.196 164 Y CB 0.972 39.349 38.460 -0.139 0.000 1.137 164 Y HN 0.726 nan 8.280 nan 0.000 0.485 165 Q N 6.276 125.745 119.800 -0.550 0.000 2.340 165 Q HA 0.265 4.606 4.340 0.003 0.000 0.259 165 Q C 0.893 176.738 176.000 -0.258 0.000 0.964 165 Q CA -0.591 55.112 55.803 -0.167 0.000 0.900 165 Q CB 0.953 29.685 28.738 -0.011 0.000 1.228 165 Q HN 0.965 nan 8.270 nan 0.000 0.449 166 R N 1.415 121.960 120.500 0.075 0.000 2.073 166 R HA 0.081 4.422 4.340 0.003 0.000 0.229 166 R C 0.478 176.858 176.300 0.134 0.000 1.120 166 R CA 0.750 56.927 56.100 0.128 0.000 0.967 166 R CB 0.150 30.541 30.300 0.151 0.000 0.862 166 R HN 0.299 nan 8.270 nan 0.000 0.436 167 S N -0.409 115.412 115.700 0.201 0.000 2.605 167 S HA 0.436 4.908 4.470 0.003 0.000 0.308 167 S C -1.503 173.238 174.600 0.235 0.000 1.113 167 S CA -0.846 57.518 58.200 0.273 0.000 1.049 167 S CB 1.668 65.070 63.200 0.337 0.000 1.001 167 S HN 0.390 nan 8.310 nan 0.000 0.480 168 C N 4.714 124.078 119.300 0.106 0.000 2.346 168 C HA 0.571 5.033 4.460 0.003 0.000 0.326 168 C C -0.649 174.158 174.990 -0.306 0.000 1.224 168 C CA -0.679 58.379 59.018 0.066 0.000 1.408 168 C CB 0.455 28.394 27.740 0.331 0.000 2.089 168 C HN 0.957 nan 8.230 nan 0.000 0.456 169 D N 4.448 124.807 120.400 -0.068 0.000 2.422 169 D HA 0.159 4.800 4.640 0.003 0.000 0.227 169 D C 1.119 177.481 176.300 0.104 0.000 1.190 169 D CA -0.026 54.000 54.000 0.044 0.000 0.905 169 D CB 1.106 42.115 40.800 0.350 0.000 1.034 169 D HN 0.417 nan 8.370 nan 0.000 0.507 170 V N 4.246 124.193 119.914 0.056 0.000 2.324 170 V HA -0.247 3.875 4.120 0.003 0.000 0.250 170 V C 1.983 178.227 176.094 0.250 0.000 1.060 170 V CA 1.580 63.946 62.300 0.111 0.000 1.042 170 V CB -0.773 31.064 31.823 0.024 0.000 0.650 170 V HN 0.549 nan 8.190 nan 0.000 0.450 171 F N -0.521 119.511 119.950 0.138 0.000 2.098 171 F HA -0.037 4.492 4.527 0.002 0.000 0.294 171 F C 2.005 177.828 175.800 0.039 0.000 1.107 171 F CA 1.638 59.694 58.000 0.095 0.000 1.234 171 F CB -0.029 38.953 39.000 -0.028 0.000 1.002 171 F HN -0.038 nan 8.300 nan 0.000 0.472 172 L N -1.109 120.197 121.223 0.138 0.000 2.116 172 L HA 0.072 4.414 4.340 0.003 0.000 0.200 172 L C 2.700 179.525 176.870 -0.075 0.000 1.084 172 L CA 1.193 56.021 54.840 -0.020 0.000 0.766 172 L CB -1.468 40.619 42.059 0.048 0.000 0.930 172 L HN 0.237 nan 8.230 nan 0.000 0.453 173 G N -0.015 108.791 108.800 0.010 0.000 2.404 173 G HA2 -0.248 3.713 3.960 0.003 0.000 0.215 173 G HA3 -0.248 3.713 3.960 0.003 0.000 0.215 173 G C 1.523 176.456 174.900 0.054 0.000 1.174 173 G CA 0.442 45.550 45.100 0.014 0.000 0.780 173 G HN 0.123 nan 8.290 nan 0.000 0.537 174 L N 1.900 123.145 121.223 0.037 0.000 1.997 174 L HA -0.043 4.299 4.340 0.003 0.000 0.216 174 L C 0.105 176.870 176.870 -0.176 0.000 1.074 174 L CA 2.126 56.932 54.840 -0.058 0.000 0.763 174 L CB -1.240 40.773 42.059 -0.076 0.000 0.890 174 L HN 0.127 nan 8.230 nan 0.000 0.434 175 P HA -0.158 nan 4.420 nan 0.000 0.218 175 P C 1.565 178.791 177.300 -0.124 0.000 1.148 175 P CA 1.317 64.208 63.100 -0.347 0.000 0.822 175 P CB -0.088 31.391 31.700 -0.368 0.000 0.784 176 F N 0.093 119.922 119.950 -0.202 0.000 2.098 176 F HA -0.116 4.412 4.527 0.003 0.000 0.294 176 F C 1.955 177.672 175.800 -0.138 0.000 1.107 176 F CA 1.534 59.449 58.000 -0.141 0.000 1.234 176 F CB -1.483 37.474 39.000 -0.072 0.000 1.002 176 F HN -0.086 nan 8.300 nan 0.000 0.472 177 N N 0.238 119.005 118.700 0.112 0.000 2.149 177 N HA -0.177 4.565 4.740 0.003 0.000 0.188 177 N C 1.886 177.408 175.510 0.019 0.000 1.019 177 N CA 1.485 54.587 53.050 0.086 0.000 0.857 177 N CB -0.247 38.341 38.487 0.169 0.000 0.997 177 N HN 0.209 nan 8.380 nan 0.000 0.426 178 I N 0.744 121.233 120.570 -0.134 0.000 2.252 178 I HA -0.202 3.970 4.170 0.003 0.000 0.245 178 I C 2.415 178.216 176.117 -0.527 0.000 1.102 178 I CA 0.817 61.924 61.300 -0.321 0.000 1.385 178 I CB -0.398 37.318 38.000 -0.473 0.000 1.064 178 I HN 0.176 nan 8.210 nan 0.000 0.414 179 A N -0.251 122.288 122.820 -0.469 0.000 1.930 179 A HA -0.202 4.119 4.320 0.003 0.000 0.217 179 A C 2.490 179.870 177.584 -0.341 0.000 1.175 179 A CA 2.066 53.800 52.037 -0.504 0.000 0.627 179 A CB -0.665 18.091 19.000 -0.405 0.000 0.815 179 A HN 0.373 nan 8.150 nan 0.000 0.443 180 S N -1.724 113.798 115.700 -0.297 0.000 2.356 180 S HA -0.155 4.316 4.470 0.003 0.000 0.223 180 S C 1.886 176.236 174.600 -0.417 0.000 1.032 180 S CA 1.516 59.538 58.200 -0.295 0.000 1.005 180 S CB -0.486 62.579 63.200 -0.224 0.000 0.867 180 S HN 0.622 nan 8.310 nan 0.000 0.449 181 Y N 1.435 121.482 120.300 -0.423 0.000 2.293 181 Y HA 0.101 4.652 4.550 0.002 0.000 0.291 181 Y C 2.586 178.166 175.900 -0.533 0.000 1.137 181 Y CA 0.798 58.576 58.100 -0.537 0.000 1.202 181 Y CB -0.532 37.473 38.460 -0.758 0.000 0.990 181 Y HN 0.364 nan 8.280 nan 0.000 0.537 182 A N -0.537 121.981 122.820 -0.503 0.000 1.969 182 A HA -0.152 4.170 4.320 0.003 0.000 0.218 182 A C 2.100 179.763 177.584 0.132 0.000 1.169 182 A CA 1.315 53.199 52.037 -0.255 0.000 0.635 182 A CB -0.866 17.841 19.000 -0.489 0.000 0.810 182 A HN 0.400 nan 8.150 nan 0.000 0.445 183 L N -0.855 120.387 121.223 0.031 0.000 2.027 183 L HA -0.087 4.255 4.340 0.003 0.000 0.206 183 L C 2.259 179.087 176.870 -0.070 0.000 1.074 183 L CA 1.759 56.579 54.840 -0.032 0.000 0.745 183 L CB -0.632 41.278 42.059 -0.248 0.000 0.898 183 L HN 0.371 nan 8.230 nan 0.000 0.433 184 L N -1.304 119.850 121.223 -0.114 0.000 2.046 184 L HA -0.163 4.178 4.340 0.003 0.000 0.208 184 L C 2.387 179.294 176.870 0.063 0.000 1.077 184 L CA 1.729 56.535 54.840 -0.056 0.000 0.747 184 L CB -0.663 41.338 42.059 -0.096 0.000 0.896 184 L HN 0.102 nan 8.230 nan 0.000 0.432 185 V N -0.515 119.470 119.914 0.120 0.000 2.343 185 V HA -0.323 3.798 4.120 0.003 0.000 0.247 185 V C 2.558 178.681 176.094 0.049 0.000 1.051 185 V CA 1.941 64.338 62.300 0.162 0.000 1.036 185 V CB -0.991 30.925 31.823 0.155 0.000 0.654 185 V HN 0.563 nan 8.190 nan 0.000 0.451 186 H N -0.814 118.282 119.070 0.042 0.000 2.353 186 H HA -0.120 4.438 4.556 0.003 0.000 0.300 186 H C 2.404 177.729 175.328 -0.006 0.000 1.090 186 H CA 2.061 58.130 56.048 0.035 0.000 1.327 186 H CB -0.089 29.697 29.762 0.041 0.000 1.383 186 H HN 0.375 nan 8.280 nan 0.000 0.508 187 M N -0.355 119.266 119.600 0.035 0.000 2.086 187 M HA -0.187 4.294 4.480 0.003 0.000 0.261 187 M C 2.518 178.779 176.300 -0.065 0.000 1.067 187 M CA 1.358 56.571 55.300 -0.144 0.000 1.116 187 M CB -0.077 32.287 32.600 -0.393 0.000 1.348 187 M HN 0.156 nan 8.290 nan 0.000 0.407 188 M N -0.074 119.483 119.600 -0.071 0.000 2.065 188 M HA -0.158 4.324 4.480 0.003 0.000 0.259 188 M C 2.541 178.792 176.300 -0.082 0.000 1.069 188 M CA 1.995 57.221 55.300 -0.123 0.000 1.110 188 M CB -1.365 31.098 32.600 -0.228 0.000 1.328 188 M HN 0.376 nan 8.290 nan 0.000 0.405 189 A N -0.414 122.380 122.820 -0.044 0.000 1.908 189 A HA -0.245 4.076 4.320 0.003 0.000 0.218 189 A C 2.124 179.709 177.584 0.001 0.000 1.181 189 A CA 2.010 54.031 52.037 -0.027 0.000 0.627 189 A CB -0.904 18.079 19.000 -0.028 0.000 0.818 189 A HN 0.648 nan 8.150 nan 0.000 0.445 190 Q N -1.324 118.500 119.800 0.040 0.000 2.119 190 Q HA -0.185 4.157 4.340 0.003 0.000 0.201 190 Q C 2.030 178.062 176.000 0.053 0.000 0.972 190 Q CA 1.266 57.111 55.803 0.070 0.000 0.847 190 Q CB -0.066 28.757 28.738 0.142 0.000 0.903 190 Q HN 0.623 nan 8.270 nan 0.000 0.433 191 Q N -0.938 118.889 119.800 0.045 0.000 2.230 191 Q HA -0.054 4.288 4.340 0.003 0.000 0.202 191 Q C 1.471 177.458 176.000 -0.021 0.000 0.963 191 Q CA 0.774 56.587 55.803 0.016 0.000 0.866 191 Q CB 0.227 28.966 28.738 0.001 0.000 0.931 191 Q HN 0.417 nan 8.270 nan 0.000 0.452 192 C N 0.987 120.266 119.300 -0.035 0.000 2.884 192 C HA 0.147 4.609 4.460 0.003 0.000 0.287 192 C C 0.051 175.022 174.990 -0.031 0.000 1.310 192 C CA -0.749 58.242 59.018 -0.046 0.000 1.725 192 C CB -0.530 27.165 27.740 -0.076 0.000 2.060 192 C HN 0.436 nan 8.230 nan 0.000 0.618 193 D N 1.184 121.574 120.400 -0.016 0.000 2.751 193 D HA -0.153 4.488 4.640 0.003 0.000 0.233 193 D C -0.198 176.095 176.300 -0.011 0.000 1.149 193 D CA 0.920 54.914 54.000 -0.009 0.000 0.682 193 D CB -0.898 39.895 40.800 -0.011 0.000 1.068 193 D HN 0.490 nan 8.370 nan 0.000 0.429 194 L N -0.119 121.096 121.223 -0.012 0.000 2.322 194 L HA 0.381 4.723 4.340 0.003 0.000 0.269 194 L C 1.079 177.947 176.870 -0.003 0.000 1.012 194 L CA -0.892 53.941 54.840 -0.011 0.000 0.815 194 L CB 1.494 43.541 42.059 -0.021 0.000 1.295 194 L HN -0.222 nan 8.230 nan 0.000 0.438 195 E N 0.650 120.851 120.200 0.002 0.000 2.280 195 E HA 0.339 4.690 4.350 0.003 0.000 0.261 195 E C -0.858 175.737 176.600 -0.008 0.000 1.088 195 E CA -0.560 55.843 56.400 0.005 0.000 0.915 195 E CB 2.190 31.900 29.700 0.017 0.000 1.141 195 E HN 0.324 nan 8.360 nan 0.000 0.433 196 V N -0.893 119.001 119.914 -0.034 0.000 2.546 196 V HA 0.659 4.781 4.120 0.003 0.000 0.284 196 V C 0.600 176.701 176.094 0.012 0.000 1.050 196 V CA -0.071 62.187 62.300 -0.070 0.000 0.981 196 V CB 0.889 32.555 31.823 -0.262 0.000 0.990 196 V HN 0.702 nan 8.190 nan 0.000 0.474 197 G N 3.117 111.951 108.800 0.057 0.000 3.441 197 G HA2 0.389 4.350 3.960 0.003 0.000 0.195 197 G HA3 0.389 4.350 3.960 0.003 0.000 0.195 197 G C -0.683 174.291 174.900 0.123 0.000 1.633 197 G CA -0.354 44.805 45.100 0.097 0.000 0.895 197 G HN 0.692 nan 8.290 nan 0.000 0.654 198 D N -0.281 120.208 120.400 0.148 0.000 2.185 198 D HA 0.440 5.082 4.640 0.003 0.000 0.247 198 D C -1.439 175.012 176.300 0.251 0.000 1.027 198 D CA -0.279 53.823 54.000 0.170 0.000 0.861 198 D CB 2.354 43.209 40.800 0.093 0.000 1.202 198 D HN 0.043 nan 8.370 nan 0.000 0.453 199 F N 2.328 122.376 119.950 0.163 0.000 2.388 199 F HA 0.358 4.886 4.527 0.002 0.000 0.358 199 F C -1.005 174.945 175.800 0.249 0.000 1.122 199 F CA -0.874 57.241 58.000 0.191 0.000 1.056 199 F CB 0.819 39.937 39.000 0.196 0.000 1.155 199 F HN -0.034 nan 8.300 nan 0.000 0.461 200 V N 7.300 126.976 119.914 -0.396 0.000 2.347 200 V HA 0.133 4.255 4.120 0.003 0.000 0.280 200 V C -0.907 174.814 176.094 -0.621 0.000 1.021 200 V CA -0.712 61.354 62.300 -0.389 0.000 0.847 200 V CB 0.928 32.611 31.823 -0.232 0.000 0.990 200 V HN 0.824 nan 8.190 nan 0.000 0.444 201 W N 4.785 125.705 121.300 -0.633 0.000 2.433 201 W HA 0.644 5.305 4.660 0.002 0.000 0.315 201 W C -0.121 176.230 176.519 -0.280 0.000 1.087 201 W CA -0.055 57.010 57.345 -0.468 0.000 1.205 201 W CB 1.576 30.936 29.460 -0.166 0.000 1.288 201 W HN 0.513 nan 8.180 nan 0.000 0.504 202 T N 4.873 118.811 114.554 -1.028 0.000 2.841 202 T HA 0.617 4.969 4.350 0.003 0.000 0.285 202 T C -0.252 173.477 174.700 -1.619 0.000 0.991 202 T CA -0.544 60.956 62.100 -1.000 0.000 0.966 202 T CB 1.348 69.858 68.868 -0.597 0.000 0.962 202 T HN 0.596 nan 8.240 nan 0.000 0.438 203 G N 0.784 108.724 108.800 -1.432 0.000 2.482 203 G HA2 0.633 4.595 3.960 0.003 0.000 0.317 203 G HA3 0.633 4.595 3.960 0.003 0.000 0.317 203 G C 0.452 174.864 174.900 -0.814 0.000 1.241 203 G CA -0.516 43.874 45.100 -1.183 0.000 0.967 203 G HN 0.803 nan 8.290 nan 0.000 0.482 204 G N -0.314 108.082 108.800 -0.673 0.000 2.722 204 G HA2 0.134 4.096 3.960 0.003 0.000 0.201 204 G HA3 0.134 4.096 3.960 0.003 0.000 0.201 204 G C 0.036 174.817 174.900 -0.198 0.000 1.926 204 G CA 0.044 44.814 45.100 -0.551 0.000 0.872 204 G HN 0.547 nan 8.290 nan 0.000 0.581 205 D N 1.771 122.287 120.400 0.193 0.000 2.416 205 D HA 0.216 4.857 4.640 0.003 0.000 0.240 205 D C -0.337 176.134 176.300 0.284 0.000 1.250 205 D CA 0.186 54.394 54.000 0.348 0.000 0.967 205 D CB -0.154 40.859 40.800 0.354 0.000 1.059 205 D HN -0.027 nan 8.370 nan 0.000 0.512 206 T N 5.359 120.032 114.554 0.198 0.000 2.733 206 T HA 0.288 4.640 4.350 0.003 0.000 0.294 206 T C 0.127 174.899 174.700 0.120 0.000 0.956 206 T CA -0.601 61.574 62.100 0.124 0.000 0.987 206 T CB 0.818 69.771 68.868 0.141 0.000 0.920 206 T HN 0.436 nan 8.240 nan 0.000 0.470 207 H N 1.557 120.662 119.070 0.059 0.000 2.960 207 H HA 0.692 5.250 4.556 0.002 0.000 0.338 207 H C -1.801 173.526 175.328 -0.002 0.000 1.261 207 H CA -1.427 54.612 56.048 -0.015 0.000 1.136 207 H CB 1.137 30.836 29.762 -0.105 0.000 1.875 207 H HN 0.364 nan 8.280 nan 0.000 0.550 208 L N 1.655 122.956 121.223 0.130 0.000 2.385 208 L HA 0.301 4.643 4.340 0.003 0.000 0.273 208 L C -1.043 175.872 176.870 0.074 0.000 0.990 208 L CA -0.931 53.998 54.840 0.148 0.000 0.821 208 L CB 1.846 43.959 42.059 0.091 0.000 1.279 208 L HN 0.490 nan 8.230 nan 0.000 0.412 209 Y N 1.005 121.383 120.300 0.129 0.000 2.425 209 Y HA -0.061 4.491 4.550 0.003 0.000 0.331 209 Y C 1.781 177.608 175.900 -0.122 0.000 1.157 209 Y CA 0.592 58.651 58.100 -0.069 0.000 1.372 209 Y CB 1.360 39.626 38.460 -0.323 0.000 1.253 209 Y HN 0.759 nan 8.280 nan 0.000 0.536 210 S N 0.814 116.534 115.700 0.034 0.000 2.402 210 S HA -0.275 4.197 4.470 0.003 0.000 0.233 210 S C 1.248 175.846 174.600 -0.003 0.000 1.030 210 S CA 1.568 59.776 58.200 0.014 0.000 1.003 210 S CB -0.466 62.741 63.200 0.012 0.000 0.813 210 S HN 0.852 nan 8.310 nan 0.000 0.477 211 N N 0.818 119.487 118.700 -0.052 0.000 2.421 211 N HA -0.012 4.730 4.740 0.003 0.000 0.201 211 N C 0.466 175.965 175.510 -0.018 0.000 1.198 211 N CA 0.337 53.351 53.050 -0.059 0.000 0.838 211 N CB -0.953 37.489 38.487 -0.074 0.000 1.011 211 N HN 0.747 nan 8.380 nan 0.000 0.463 212 H N -1.246 117.789 119.070 -0.058 0.000 3.058 212 H HA 0.288 4.845 4.556 0.002 0.000 0.266 212 H C 1.264 176.424 175.328 -0.279 0.000 1.135 212 H CA -0.537 55.356 56.048 -0.257 0.000 1.174 212 H CB 0.585 30.175 29.762 -0.286 0.000 1.581 212 H HN -0.017 nan 8.280 nan 0.000 0.553 213 M N 0.897 120.497 119.600 0.001 0.000 2.082 213 M HA -0.197 4.285 4.480 0.003 0.000 0.258 213 M C 1.307 177.672 176.300 0.107 0.000 1.069 213 M CA 1.497 56.820 55.300 0.038 0.000 1.102 213 M CB -0.565 32.099 32.600 0.107 0.000 1.336 213 M HN 0.335 nan 8.290 nan 0.000 0.404 214 D N -0.020 120.420 120.400 0.067 0.000 2.097 214 D HA -0.158 4.483 4.640 0.003 0.000 0.195 214 D C 2.102 178.415 176.300 0.023 0.000 0.989 214 D CA 1.255 55.301 54.000 0.078 0.000 0.827 214 D CB -0.284 40.535 40.800 0.031 0.000 0.966 214 D HN 0.395 nan 8.370 nan 0.000 0.456 215 Q N 0.149 119.882 119.800 -0.112 0.000 2.135 215 Q HA -0.092 4.249 4.340 0.003 0.000 0.204 215 Q C 2.209 178.146 176.000 -0.105 0.000 0.981 215 Q CA 1.416 57.114 55.803 -0.174 0.000 0.856 215 Q CB -0.542 27.890 28.738 -0.510 0.000 0.902 215 Q HN 0.200 nan 8.270 nan 0.000 0.425 216 T N 0.013 114.423 114.554 -0.241 0.000 2.643 216 T HA -0.157 4.195 4.350 0.003 0.000 0.264 216 T C 1.441 176.100 174.700 -0.069 0.000 1.045 216 T CA 1.442 63.489 62.100 -0.089 0.000 1.155 216 T CB -0.376 68.350 68.868 -0.236 0.000 0.863 216 T HN 0.404 nan 8.240 nan 0.000 0.420 217 H N 0.481 119.554 119.070 0.004 0.000 2.421 217 H HA -0.004 4.553 4.556 0.003 0.000 0.298 217 H C 2.310 177.648 175.328 0.015 0.000 1.087 217 H CA 1.042 57.093 56.048 0.005 0.000 1.330 217 H CB -0.448 29.311 29.762 -0.006 0.000 1.388 217 H HN 0.167 nan 8.280 nan 0.000 0.526 218 L N 1.226 122.528 121.223 0.131 0.000 2.017 218 L HA -0.173 4.169 4.340 0.003 0.000 0.208 218 L C 2.614 179.526 176.870 0.070 0.000 1.073 218 L CA 1.698 56.593 54.840 0.090 0.000 0.745 218 L CB -0.691 41.420 42.059 0.086 0.000 0.894 218 L HN 0.134 nan 8.230 nan 0.000 0.432 219 Q N -0.800 119.062 119.800 0.103 0.000 2.124 219 Q HA -0.198 4.143 4.340 0.003 0.000 0.202 219 Q C 2.255 178.263 176.000 0.014 0.000 0.977 219 Q CA 1.788 57.637 55.803 0.077 0.000 0.850 219 Q CB -0.191 28.658 28.738 0.184 0.000 0.901 219 Q HN 0.605 nan 8.270 nan 0.000 0.429 220 L N 0.573 121.807 121.223 0.019 0.000 2.275 220 L HA -0.115 4.226 4.340 0.003 0.000 0.215 220 L C 2.292 179.164 176.870 0.002 0.000 1.119 220 L CA 1.071 55.909 54.840 -0.003 0.000 0.790 220 L CB -0.272 41.782 42.059 -0.009 0.000 0.919 220 L HN 0.296 nan 8.230 nan 0.000 0.443 221 S N -0.962 114.744 115.700 0.010 0.000 2.607 221 S HA 0.027 4.499 4.470 0.003 0.000 0.224 221 S C 0.864 175.445 174.600 -0.031 0.000 0.969 221 S CA -0.213 57.990 58.200 0.005 0.000 0.927 221 S CB -0.110 63.102 63.200 0.020 0.000 0.772 221 S HN 0.313 nan 8.310 nan 0.000 0.533 222 R N 1.410 121.857 120.500 -0.087 0.000 2.540 222 R HA 0.438 4.779 4.340 0.003 0.000 0.287 222 R C -0.578 175.649 176.300 -0.122 0.000 0.980 222 R CA -0.594 55.385 56.100 -0.201 0.000 0.966 222 R CB 0.669 30.670 30.300 -0.498 0.000 1.106 222 R HN 0.227 nan 8.270 nan 0.000 0.480 223 E N 3.216 123.391 120.200 -0.042 0.000 2.194 223 E HA 0.197 4.549 4.350 0.003 0.000 0.284 223 E C -2.228 174.470 176.600 0.164 0.000 1.035 223 E CA -2.062 54.381 56.400 0.072 0.000 0.836 223 E CB 1.187 30.955 29.700 0.113 0.000 1.070 223 E HN 0.268 nan 8.360 nan 0.000 0.401 224 P HA 0.092 nan 4.420 nan 0.000 0.268 224 P C -0.026 177.374 177.300 0.165 0.000 1.205 224 P CA 0.201 63.396 63.100 0.158 0.000 0.771 224 P CB 0.802 32.572 31.700 0.116 0.000 0.858 225 R N 2.904 123.502 120.500 0.164 0.000 2.705 225 R HA 0.509 4.850 4.340 0.003 0.000 0.246 225 R C -2.098 174.256 176.300 0.090 0.000 1.142 225 R CA -1.830 54.328 56.100 0.096 0.000 1.114 225 R CB -0.405 29.913 30.300 0.030 0.000 1.256 225 R HN 0.344 nan 8.270 nan 0.000 0.536 226 P HA 0.028 nan 4.420 nan 0.000 0.268 226 P C -0.638 176.721 177.300 0.098 0.000 1.205 226 P CA 0.085 63.230 63.100 0.075 0.000 0.771 226 P CB 0.427 32.162 31.700 0.058 0.000 0.858 227 L N 5.308 126.589 121.223 0.097 0.000 2.455 227 L HA 0.170 4.512 4.340 0.003 0.000 0.272 227 L C -1.490 175.449 176.870 0.115 0.000 1.174 227 L CA -1.589 53.315 54.840 0.105 0.000 0.869 227 L CB 0.094 42.205 42.059 0.087 0.000 1.130 227 L HN 0.305 nan 8.230 nan 0.000 0.474 228 P HA 0.100 nan 4.420 nan 0.000 0.274 228 P C -1.254 176.106 177.300 0.099 0.000 1.260 228 P CA -0.339 62.835 63.100 0.123 0.000 0.793 228 P CB 0.725 32.488 31.700 0.105 0.000 1.048 229 K N 0.450 120.873 120.400 0.038 0.000 2.324 229 K HA 0.466 4.788 4.320 0.003 0.000 0.253 229 K C -0.589 175.940 176.600 -0.117 0.000 0.932 229 K CA -1.046 55.246 56.287 0.008 0.000 0.799 229 K CB 1.549 34.058 32.500 0.015 0.000 1.154 229 K HN 0.339 nan 8.250 nan 0.000 0.425 230 L N 3.591 124.690 121.223 -0.207 0.000 2.289 230 L HA 0.450 4.792 4.340 0.003 0.000 0.285 230 L C -0.903 175.833 176.870 -0.223 0.000 1.049 230 L CA -0.334 54.262 54.840 -0.406 0.000 0.804 230 L CB 0.551 42.120 42.059 -0.818 0.000 1.195 230 L HN 0.431 nan 8.230 nan 0.000 0.428 231 I N 7.024 127.485 120.570 -0.182 0.000 2.410 231 I HA 0.328 4.500 4.170 0.003 0.000 0.286 231 I C -0.280 175.775 176.117 -0.103 0.000 1.009 231 I CA -0.381 60.855 61.300 -0.107 0.000 1.111 231 I CB 1.420 39.367 38.000 -0.088 0.000 1.262 231 I HN 0.539 nan 8.210 nan 0.000 0.443 232 I N 6.465 126.992 120.570 -0.072 0.000 2.297 232 I HA 0.223 4.395 4.170 0.003 0.000 0.291 232 I C 1.198 177.243 176.117 -0.120 0.000 1.033 232 I CA -0.403 60.833 61.300 -0.107 0.000 1.253 232 I CB 0.920 38.915 38.000 -0.009 0.000 1.396 232 I HN 0.461 nan 8.210 nan 0.000 0.476 233 K N 6.093 126.390 120.400 -0.171 0.000 2.569 233 K HA 0.120 4.441 4.320 0.003 0.000 0.193 233 K C 0.446 176.964 176.600 -0.136 0.000 1.026 233 K CA 0.186 56.391 56.287 -0.135 0.000 1.093 233 K CB 0.105 32.525 32.500 -0.133 0.000 0.849 233 K HN 0.517 nan 8.250 nan 0.000 0.509 234 R N 0.779 121.185 120.500 -0.157 0.000 2.687 234 R HA 0.115 4.457 4.340 0.003 0.000 0.265 234 R C -2.010 174.180 176.300 -0.183 0.000 1.048 234 R CA -0.723 55.279 56.100 -0.163 0.000 0.884 234 R CB 1.201 31.383 30.300 -0.197 0.000 1.258 234 R HN -0.095 nan 8.270 nan 0.000 0.469 235 K N 4.074 124.375 120.400 -0.166 0.000 2.419 235 K HA 0.407 4.728 4.320 0.003 0.000 0.244 235 K C -2.343 174.111 176.600 -0.243 0.000 1.045 235 K CA -1.712 54.473 56.287 -0.170 0.000 1.004 235 K CB 1.174 33.627 32.500 -0.078 0.000 1.376 235 K HN 0.314 nan 8.250 nan 0.000 0.460 236 P HA -0.015 nan 4.420 nan 0.000 0.270 236 P C 0.287 177.456 177.300 -0.218 0.000 1.227 236 P CA -0.236 62.628 63.100 -0.393 0.000 0.788 236 P CB 0.697 31.977 31.700 -0.701 0.000 0.926 237 E N -0.324 119.796 120.200 -0.132 0.000 2.204 237 E HA -0.065 4.286 4.350 0.003 0.000 0.195 237 E C 0.565 177.143 176.600 -0.038 0.000 0.990 237 E CA 1.217 57.579 56.400 -0.064 0.000 0.821 237 E CB 0.089 29.771 29.700 -0.030 0.000 0.750 237 E HN 0.561 nan 8.360 nan 0.000 0.477 238 S N -1.129 114.547 115.700 -0.040 0.000 2.579 238 S HA 0.223 4.694 4.470 0.003 0.000 0.272 238 S C 0.474 175.066 174.600 -0.012 0.000 1.141 238 S CA -0.804 57.391 58.200 -0.008 0.000 0.843 238 S CB 1.261 64.522 63.200 0.100 0.000 1.122 238 S HN -0.039 nan 8.310 nan 0.000 0.468 239 I N 0.659 121.152 120.570 -0.129 0.000 2.423 239 I HA 0.015 4.186 4.170 0.003 0.000 0.254 239 I C 0.913 177.015 176.117 -0.024 0.000 1.151 239 I CA 1.488 62.741 61.300 -0.079 0.000 1.421 239 I CB -0.490 37.242 38.000 -0.446 0.000 1.079 239 I HN 0.689 nan 8.210 nan 0.000 0.431 240 F N -0.106 119.973 119.950 0.216 0.000 2.797 240 F HA 0.137 4.666 4.527 0.003 0.000 0.302 240 F C 1.280 177.174 175.800 0.157 0.000 1.130 240 F CA 0.031 58.139 58.000 0.181 0.000 1.387 240 F CB -0.554 38.516 39.000 0.116 0.000 1.107 240 F HN 0.072 nan 8.300 nan 0.000 0.577 241 D N -1.297 119.247 120.400 0.240 0.000 2.424 241 D HA 0.037 4.678 4.640 0.003 0.000 0.220 241 D C -0.162 176.145 176.300 0.012 0.000 1.150 241 D CA 0.042 54.102 54.000 0.100 0.000 0.831 241 D CB -0.181 40.619 40.800 0.000 0.000 0.981 241 D HN 0.136 nan 8.370 nan 0.000 0.500 242 Y N 0.867 121.215 120.300 0.081 0.000 2.304 242 Y HA 0.341 4.892 4.550 0.002 0.000 0.327 242 Y C 1.099 177.060 175.900 0.101 0.000 1.209 242 Y CA -0.005 58.126 58.100 0.051 0.000 1.299 242 Y CB 0.857 39.408 38.460 0.151 0.000 1.249 242 Y HN -0.383 nan 8.280 nan 0.000 0.519 243 R N 1.121 121.721 120.500 0.167 0.000 2.803 243 R HA 0.256 4.597 4.340 0.003 0.000 0.276 243 R C 0.417 176.855 176.300 0.231 0.000 0.978 243 R CA -0.739 55.478 56.100 0.196 0.000 0.939 243 R CB 0.858 31.223 30.300 0.108 0.000 1.179 243 R HN 0.681 nan 8.270 nan 0.000 0.472 244 F N 1.894 121.927 119.950 0.139 0.000 2.115 244 F HA -0.236 4.293 4.527 0.003 0.000 0.300 244 F C 1.171 177.036 175.800 0.108 0.000 1.092 244 F CA 2.098 60.155 58.000 0.096 0.000 1.245 244 F CB 0.236 39.223 39.000 -0.022 0.000 0.995 244 F HN 0.647 nan 8.300 nan 0.000 0.481 245 E N -0.492 119.752 120.200 0.073 0.000 2.515 245 E HA -0.126 4.225 4.350 0.003 0.000 0.201 245 E C 1.160 177.644 176.600 -0.193 0.000 1.071 245 E CA 0.932 57.294 56.400 -0.064 0.000 0.880 245 E CB -0.437 29.291 29.700 0.047 0.000 0.828 245 E HN 0.452 nan 8.360 nan 0.000 0.540 246 D N -0.163 120.033 120.400 -0.339 0.000 2.354 246 D HA 0.030 4.671 4.640 0.003 0.000 0.209 246 D C -0.361 175.556 176.300 -0.639 0.000 1.015 246 D CA 0.351 54.044 54.000 -0.513 0.000 0.867 246 D CB 0.195 40.598 40.800 -0.661 0.000 0.933 246 D HN 0.143 nan 8.370 nan 0.000 0.520 247 F N 1.161 120.957 119.950 -0.257 0.000 2.420 247 F HA 0.365 4.894 4.527 0.002 0.000 0.342 247 F C 0.837 176.421 175.800 -0.360 0.000 1.113 247 F CA -0.640 57.162 58.000 -0.329 0.000 1.059 247 F CB 1.479 40.228 39.000 -0.417 0.000 1.128 247 F HN -0.409 nan 8.300 nan 0.000 0.475 248 E N 3.156 123.273 120.200 -0.140 0.000 2.218 248 E HA 0.394 4.745 4.350 0.003 0.000 0.263 248 E C -1.296 175.182 176.600 -0.202 0.000 0.879 248 E CA -0.715 55.588 56.400 -0.162 0.000 0.762 248 E CB 2.605 32.230 29.700 -0.123 0.000 1.166 248 E HN 0.405 nan 8.360 nan 0.000 0.415 249 I N 2.808 123.256 120.570 -0.203 0.000 2.321 249 I HA 0.155 4.327 4.170 0.003 0.000 0.291 249 I C 0.505 176.568 176.117 -0.089 0.000 0.998 249 I CA -0.056 61.111 61.300 -0.221 0.000 1.227 249 I CB 1.062 38.894 38.000 -0.279 0.000 1.368 249 I HN 0.220 nan 8.210 nan 0.000 0.466 250 E N 3.866 124.027 120.200 -0.066 0.000 2.207 250 E HA 0.513 4.865 4.350 0.003 0.000 0.270 250 E C 0.520 177.144 176.600 0.039 0.000 0.927 250 E CA -0.285 56.110 56.400 -0.009 0.000 0.799 250 E CB 1.676 31.363 29.700 -0.022 0.000 1.172 250 E HN 0.811 nan 8.360 nan 0.000 0.404 251 G N 2.652 111.485 108.800 0.056 0.000 2.198 251 G HA2 -0.307 3.655 3.960 0.003 0.000 0.260 251 G HA3 -0.307 3.655 3.960 0.003 0.000 0.260 251 G C -0.457 174.524 174.900 0.135 0.000 1.025 251 G CA 0.511 45.654 45.100 0.071 0.000 0.769 251 G HN 0.462 nan 8.290 nan 0.000 0.507 252 Y N 1.239 121.532 120.300 -0.010 0.000 2.535 252 Y HA 0.539 5.090 4.550 0.002 0.000 0.349 252 Y C -0.090 175.803 175.900 -0.011 0.000 0.992 252 Y CA -1.873 56.224 58.100 -0.005 0.000 1.248 252 Y CB 0.910 39.367 38.460 -0.006 0.000 1.124 252 Y HN 0.139 nan 8.280 nan 0.000 0.520 253 D N 8.793 129.070 120.400 -0.205 0.000 2.460 253 D HA 0.316 4.958 4.640 0.003 0.000 0.268 253 D C -2.840 173.244 176.300 -0.359 0.000 1.153 253 D CA -1.946 51.890 54.000 -0.273 0.000 0.929 253 D CB 0.841 41.557 40.800 -0.140 0.000 1.015 253 D HN 0.262 nan 8.370 nan 0.000 0.502 254 P HA 0.197 nan 4.420 nan 0.000 0.281 254 P C -0.166 177.008 177.300 -0.210 0.000 1.264 254 P CA -0.443 62.443 63.100 -0.357 0.000 0.824 254 P CB 1.250 32.654 31.700 -0.493 0.000 1.092 255 H N -0.102 118.917 119.070 -0.085 0.000 2.597 255 H HA 0.195 4.753 4.556 0.003 0.000 0.370 255 H C -1.770 173.535 175.328 -0.037 0.000 1.281 255 H CA -0.965 55.058 56.048 -0.041 0.000 1.422 255 H CB -0.498 29.262 29.762 -0.003 0.000 1.524 255 H HN 0.280 nan 8.280 nan 0.000 0.607 256 P HA -0.040 nan 4.420 nan 0.000 0.266 256 P C 0.128 177.470 177.300 0.070 0.000 1.193 256 P CA 0.156 63.294 63.100 0.063 0.000 0.770 256 P CB 0.344 32.082 31.700 0.063 0.000 0.836 257 G N 2.135 110.965 108.800 0.049 0.000 2.503 257 G HA2 0.476 4.438 3.960 0.003 0.000 0.257 257 G HA3 0.476 4.438 3.960 0.003 0.000 0.257 257 G C -0.622 174.321 174.900 0.071 0.000 1.214 257 G CA -0.491 44.642 45.100 0.054 0.000 0.839 257 G HN 0.410 nan 8.290 nan 0.000 0.559 258 I N 1.037 121.665 120.570 0.096 0.000 2.436 258 I HA 0.294 4.466 4.170 0.003 0.000 0.289 258 I C 0.105 176.322 176.117 0.167 0.000 1.010 258 I CA -0.724 60.666 61.300 0.149 0.000 1.098 258 I CB 2.140 40.295 38.000 0.259 0.000 1.266 258 I HN 0.273 nan 8.210 nan 0.000 0.434 259 K N 4.535 125.009 120.400 0.123 0.000 2.144 259 K HA 0.813 5.135 4.320 0.003 0.000 0.270 259 K C -0.543 176.132 176.600 0.124 0.000 1.005 259 K CA -0.533 55.819 56.287 0.108 0.000 0.932 259 K CB 1.887 34.423 32.500 0.061 0.000 1.021 259 K HN 0.752 nan 8.250 nan 0.000 0.462 260 A N 3.456 126.348 122.820 0.120 0.000 2.465 260 A HA 0.376 4.697 4.320 0.003 0.000 0.292 260 A C -2.676 174.990 177.584 0.137 0.000 1.041 260 A CA -1.426 50.664 52.037 0.088 0.000 0.718 260 A CB 0.879 19.819 19.000 -0.100 0.000 1.266 260 A HN 0.489 nan 8.150 nan 0.000 0.403 261 P HA 0.196 nan 4.420 nan 0.000 0.263 261 P C 0.099 177.502 177.300 0.171 0.000 1.195 261 P CA 0.300 63.477 63.100 0.128 0.000 0.762 261 P CB 0.516 32.256 31.700 0.066 0.000 0.799 262 V N 2.725 122.681 119.914 0.069 0.000 2.924 262 V HA 0.317 4.438 4.120 0.003 0.000 0.305 262 V C 0.969 177.024 176.094 -0.065 0.000 1.073 262 V CA -0.105 62.217 62.300 0.035 0.000 1.098 262 V CB 0.783 32.631 31.823 0.042 0.000 1.000 262 V HN 0.751 nan 8.190 nan 0.000 0.484 263 A N 5.362 128.089 122.820 -0.155 0.000 2.316 263 A HA 0.687 5.008 4.320 0.003 0.000 0.324 263 A C -0.233 177.386 177.584 0.057 0.000 1.375 263 A CA -0.514 51.393 52.037 -0.217 0.000 0.882 263 A CB -0.034 18.514 19.000 -0.753 0.000 1.152 263 A HN 0.706 nan 8.150 nan 0.000 0.512 264 I N 0.000 120.633 120.570 0.104 0.000 2.984 264 I HA 0.000 4.172 4.170 0.003 0.000 0.288 264 I CA 0.000 61.451 61.300 0.251 0.000 1.566 264 I CB 0.000 37.976 38.000 -0.040 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494