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 1j59_1_A DATA FIRST_RESID 9 DATA SEQUENCE PTLEWFLSHC HIHKYPSKST LIHQGEKAET LYYIVKGSVA VLIKDEEGKE DATA SEQUENCE MILSYLNQGD FIGELGLFEE GQERSAWVRA KTACEVAEIS YKKFRQLIQV DATA SEQUENCE NPDILMRLSA QMARRLQVTS EKVGNLAFLD VTGRIAQTLL NLAKQPDAMT DATA SEQUENCE HPDGMQIKIT RQEIGQIVGC SRETVGRILK MLEDQNLISA HGKTIVVYG 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.368 177.300 0.114 0.000 1.155 9 P CA 0.000 63.140 63.100 0.067 0.000 0.800 9 P CB 0.000 31.734 31.700 0.057 0.000 0.726 10 T N -1.958 112.673 114.554 0.127 0.000 3.129 10 T HA 0.076 4.427 4.350 0.001 0.000 0.251 10 T C 1.300 176.190 174.700 0.317 0.000 1.117 10 T CA 0.316 62.566 62.100 0.249 0.000 1.034 10 T CB -0.419 68.547 68.868 0.165 0.000 0.968 10 T HN 0.209 nan 8.240 nan 0.000 0.526 11 L N 0.856 122.180 121.223 0.168 0.000 2.083 11 L HA 0.049 4.390 4.340 0.001 0.000 0.209 11 L C 2.559 179.532 176.870 0.171 0.000 1.083 11 L CA 1.431 56.316 54.840 0.074 0.000 0.752 11 L CB -0.840 41.185 42.059 -0.057 0.000 0.899 11 L HN 0.182 nan 8.230 nan 0.000 0.433 12 E N -0.916 119.389 120.200 0.175 0.000 2.106 12 E HA -0.247 4.104 4.350 0.001 0.000 0.192 12 E C 1.803 178.531 176.600 0.213 0.000 0.984 12 E CA 1.113 57.617 56.400 0.173 0.000 0.806 12 E CB -0.525 29.260 29.700 0.141 0.000 0.750 12 E HN 0.496 nan 8.360 nan 0.000 0.458 13 W N 1.038 122.412 121.300 0.124 0.000 2.304 13 W HA -0.289 4.371 4.660 0.001 0.000 0.315 13 W C 1.870 178.493 176.519 0.173 0.000 1.233 13 W CA 1.857 59.280 57.345 0.129 0.000 1.261 13 W CB -0.676 28.831 29.460 0.079 0.000 1.150 13 W HN 0.131 nan 8.180 nan 0.000 0.494 14 F N 0.596 120.477 119.950 -0.115 0.000 1.997 14 F HA -0.269 4.259 4.527 0.001 0.000 0.296 14 F C 2.150 177.826 175.800 -0.207 0.000 1.160 14 F CA 2.479 60.317 58.000 -0.271 0.000 1.176 14 F CB -1.017 37.949 39.000 -0.057 0.000 0.964 14 F HN -0.169 nan 8.300 nan 0.000 0.484 15 L N 1.166 122.582 121.223 0.321 0.000 2.051 15 L HA -0.291 4.050 4.340 0.001 0.000 0.214 15 L C 2.737 179.580 176.870 -0.046 0.000 1.076 15 L CA 2.162 57.081 54.840 0.132 0.000 0.758 15 L CB -1.409 40.766 42.059 0.194 0.000 0.890 15 L HN 0.455 nan 8.230 nan 0.000 0.433 16 S N -2.480 113.196 115.700 -0.040 0.000 2.537 16 S HA -0.182 4.288 4.470 0.001 0.000 0.240 16 S C 1.713 176.206 174.600 -0.179 0.000 0.981 16 S CA 0.993 59.147 58.200 -0.078 0.000 0.948 16 S CB -0.678 62.499 63.200 -0.038 0.000 0.759 16 S HN 0.568 nan 8.310 nan 0.000 0.531 17 H N -1.390 117.451 119.070 -0.382 0.000 2.740 17 H HA 0.350 4.906 4.556 0.001 0.000 0.265 17 H C 0.484 175.586 175.328 -0.377 0.000 0.978 17 H CA -0.243 55.550 56.048 -0.426 0.000 1.198 17 H CB 0.450 29.820 29.762 -0.654 0.000 1.467 17 H HN 0.403 nan 8.280 nan 0.000 0.511 18 C N 0.883 120.002 119.300 -0.302 0.000 2.365 18 C HA 0.264 4.725 4.460 0.001 0.000 0.374 18 C C -0.010 174.848 174.990 -0.219 0.000 1.318 18 C CA -0.196 58.582 59.018 -0.400 0.000 2.239 18 C CB 0.380 27.887 27.740 -0.388 0.000 2.144 18 C HN 0.637 nan 8.230 nan 0.000 0.581 19 H N -0.254 118.723 119.070 -0.154 0.000 3.108 19 H HA 0.640 5.196 4.556 0.001 0.000 0.329 19 H C -0.778 174.404 175.328 -0.244 0.000 0.978 19 H CA -0.800 55.139 56.048 -0.182 0.000 1.413 19 H CB -0.062 29.570 29.762 -0.216 0.000 1.670 19 H HN 0.263 nan 8.280 nan 0.000 0.512 20 I N 2.611 123.144 120.570 -0.061 0.000 3.246 20 I HA 0.116 4.287 4.170 0.001 0.000 0.280 20 I C 0.184 176.248 176.117 -0.089 0.000 1.239 20 I CA 0.661 61.944 61.300 -0.029 0.000 1.336 20 I CB 0.044 38.070 38.000 0.043 0.000 1.383 20 I HN 0.693 nan 8.210 nan 0.000 0.617 21 H N 1.794 120.857 119.070 -0.011 0.000 3.155 21 H HA 0.280 4.836 4.556 0.001 0.000 0.328 21 H C -0.898 174.261 175.328 -0.283 0.000 1.059 21 H CA -1.026 54.923 56.048 -0.165 0.000 1.378 21 H CB 1.123 30.745 29.762 -0.235 0.000 1.998 21 H HN 0.403 nan 8.280 nan 0.000 0.480 22 K N 3.749 124.056 120.400 -0.156 0.000 2.227 22 K HA 0.383 4.703 4.320 0.001 0.000 0.280 22 K C -1.066 175.384 176.600 -0.249 0.000 1.041 22 K CA -0.249 55.958 56.287 -0.133 0.000 0.905 22 K CB 0.582 33.053 32.500 -0.047 0.000 1.068 22 K HN 0.474 nan 8.250 nan 0.000 0.470 23 Y N 3.822 124.153 120.300 0.051 0.000 2.549 23 Y HA 0.433 4.984 4.550 0.001 0.000 0.339 23 Y C -2.013 173.896 175.900 0.015 0.000 1.053 23 Y CA -2.256 55.863 58.100 0.031 0.000 1.105 23 Y CB 2.165 40.644 38.460 0.032 0.000 1.258 23 Y HN 0.612 nan 8.280 nan 0.000 0.478 24 P HA 0.344 nan 4.420 nan 0.000 0.288 24 P C -1.064 176.273 177.300 0.062 0.000 1.300 24 P CA -0.897 62.263 63.100 0.100 0.000 0.910 24 P CB 1.344 33.088 31.700 0.073 0.000 1.256 25 S N 0.273 115.989 115.700 0.027 0.000 2.549 25 S HA -0.062 4.408 4.470 0.001 0.000 0.278 25 S C 0.627 175.221 174.600 -0.011 0.000 1.344 25 S CA 0.354 58.552 58.200 -0.002 0.000 1.025 25 S CB -0.565 62.627 63.200 -0.012 0.000 0.851 25 S HN 0.495 nan 8.310 nan 0.000 0.530 26 K N -1.331 119.051 120.400 -0.030 0.000 3.377 26 K HA -0.215 4.106 4.320 0.001 0.000 0.314 26 K C 0.089 176.663 176.600 -0.043 0.000 1.246 26 K CA 1.153 57.418 56.287 -0.037 0.000 0.961 26 K CB -2.141 30.343 32.500 -0.028 0.000 1.233 26 K HN 0.760 nan 8.250 nan 0.000 0.428 27 S N 1.070 116.742 115.700 -0.047 0.000 2.499 27 S HA 0.244 4.715 4.470 0.001 0.000 0.275 27 S C 0.391 174.903 174.600 -0.146 0.000 1.257 27 S CA -0.429 57.735 58.200 -0.061 0.000 1.050 27 S CB 1.034 64.218 63.200 -0.026 0.000 0.937 27 S HN 0.197 nan 8.310 nan 0.000 0.490 28 T N 3.619 118.109 114.554 -0.106 0.000 2.961 28 T HA 0.204 4.555 4.350 0.001 0.000 0.270 28 T C 1.398 175.931 174.700 -0.278 0.000 0.926 28 T CA -0.616 61.368 62.100 -0.194 0.000 1.112 28 T CB -0.611 68.147 68.868 -0.184 0.000 0.926 28 T HN 0.647 nan 8.240 nan 0.000 0.612 29 L N 1.909 122.898 121.223 -0.390 0.000 2.127 29 L HA 0.097 4.438 4.340 0.001 0.000 0.211 29 L C 0.974 177.652 176.870 -0.319 0.000 1.089 29 L CA 1.283 55.822 54.840 -0.501 0.000 0.757 29 L CB -0.562 41.106 42.059 -0.652 0.000 0.899 29 L HN 0.608 nan 8.230 nan 0.000 0.434 30 I N -2.561 117.822 120.570 -0.313 0.000 3.074 30 I HA 0.363 4.534 4.170 0.001 0.000 0.310 30 I C -1.156 174.757 176.117 -0.340 0.000 1.153 30 I CA -0.797 60.408 61.300 -0.160 0.000 0.993 30 I CB 2.495 40.385 38.000 -0.185 0.000 1.237 30 I HN -0.118 nan 8.210 nan 0.000 0.443 31 H N 1.309 120.188 119.070 -0.319 0.000 2.894 31 H HA 0.225 4.782 4.556 0.001 0.000 0.367 31 H C -0.885 173.898 175.328 -0.907 0.000 1.144 31 H CA -0.715 54.886 56.048 -0.745 0.000 1.180 31 H CB 1.591 31.172 29.762 -0.303 0.000 1.758 31 H HN 0.404 nan 8.280 nan 0.000 0.541 32 Q N 1.984 120.856 119.800 -1.547 0.000 2.780 32 Q HA 0.268 4.609 4.340 0.001 0.000 0.234 32 Q C 0.084 175.803 176.000 -0.469 0.000 1.355 32 Q CA 0.604 55.852 55.803 -0.924 0.000 0.919 32 Q CB -0.698 27.430 28.738 -1.015 0.000 1.645 32 Q HN 1.052 nan 8.270 nan 0.000 0.568 33 G N 2.760 111.398 108.800 -0.270 0.000 3.976 33 G HA2 -0.102 3.859 3.960 0.001 0.000 0.178 33 G HA3 -0.102 3.859 3.960 0.001 0.000 0.178 33 G C -0.254 174.593 174.900 -0.088 0.000 0.859 33 G CA -0.531 44.487 45.100 -0.138 0.000 0.895 33 G HN 0.500 nan 8.290 nan 0.000 0.390 34 E N 0.809 120.954 120.200 -0.092 0.000 2.409 34 E HA 0.407 4.758 4.350 0.001 0.000 0.257 34 E C -0.439 176.138 176.600 -0.039 0.000 1.150 34 E CA -0.073 56.293 56.400 -0.057 0.000 0.942 34 E CB 0.614 30.285 29.700 -0.049 0.000 0.979 34 E HN -0.083 nan 8.360 nan 0.000 0.447 35 K N 0.729 121.109 120.400 -0.032 0.000 2.276 35 K HA 0.255 4.576 4.320 0.001 0.000 0.283 35 K C -0.710 175.863 176.600 -0.045 0.000 1.044 35 K CA -0.114 56.156 56.287 -0.029 0.000 0.944 35 K CB 1.261 33.740 32.500 -0.035 0.000 1.012 35 K HN 0.496 nan 8.250 nan 0.000 0.472 36 A N 3.265 126.074 122.820 -0.018 0.000 2.366 36 A HA 0.316 4.636 4.320 0.001 0.000 0.272 36 A C 0.415 177.780 177.584 -0.364 0.000 1.135 36 A CA -0.113 51.902 52.037 -0.037 0.000 0.804 36 A CB 0.156 19.264 19.000 0.180 0.000 1.064 36 A HN 0.823 nan 8.150 nan 0.000 0.499 37 E N 1.194 120.825 120.200 -0.948 0.000 2.461 37 E HA 0.063 4.414 4.350 0.001 0.000 0.185 37 E C -0.317 175.452 176.600 -1.385 0.000 0.942 37 E CA 0.481 56.051 56.400 -1.384 0.000 1.434 37 E CB -0.498 28.898 29.700 -0.506 0.000 1.899 37 E HN 0.396 nan 8.360 nan 0.000 0.862 38 T N 1.574 115.597 114.554 -0.884 0.000 2.924 38 T HA 0.691 5.042 4.350 0.001 0.000 0.291 38 T C -1.144 173.481 174.700 -0.126 0.000 1.045 38 T CA -0.609 61.243 62.100 -0.414 0.000 1.015 38 T CB 1.871 70.463 68.868 -0.459 0.000 1.103 38 T HN 0.162 nan 8.240 nan 0.000 0.496 39 L N 2.542 123.685 121.223 -0.132 0.000 2.457 39 L HA 0.559 4.899 4.340 0.001 0.000 0.266 39 L C -1.487 175.365 176.870 -0.030 0.000 0.979 39 L CA -0.549 54.285 54.840 -0.010 0.000 0.857 39 L CB 0.340 42.279 42.059 -0.199 0.000 1.213 39 L HN 0.575 nan 8.230 nan 0.000 0.418 40 Y N 3.709 124.120 120.300 0.186 0.000 2.260 40 Y HA 0.420 4.970 4.550 0.001 0.000 0.339 40 Y C -0.561 175.577 175.900 0.397 0.000 1.317 40 Y CA 0.277 58.522 58.100 0.241 0.000 1.514 40 Y CB 0.612 39.184 38.460 0.187 0.000 1.382 40 Y HN 0.603 nan 8.280 nan 0.000 0.581 41 Y N 0.561 121.076 120.300 0.358 0.000 2.358 41 Y HA 0.417 4.968 4.550 0.001 0.000 0.324 41 Y C -1.311 174.659 175.900 0.116 0.000 1.123 41 Y CA -0.959 57.252 58.100 0.185 0.000 1.067 41 Y CB 0.851 39.441 38.460 0.217 0.000 1.230 41 Y HN 0.465 nan 8.280 nan 0.000 0.429 42 I N 8.012 128.243 120.570 -0.565 0.000 2.293 42 I HA 0.040 4.210 4.170 0.001 0.000 0.299 42 I C 0.821 176.685 176.117 -0.422 0.000 1.153 42 I CA -0.131 60.957 61.300 -0.353 0.000 1.302 42 I CB 0.335 38.186 38.000 -0.248 0.000 1.460 42 I HN 0.646 nan 8.210 nan 0.000 0.552 43 V N 4.889 124.696 119.914 -0.178 0.000 2.214 43 V HA -0.198 3.922 4.120 0.001 0.000 0.245 43 V C 1.051 177.105 176.094 -0.066 0.000 1.047 43 V CA 1.567 63.829 62.300 -0.065 0.000 0.998 43 V CB -0.459 31.398 31.823 0.056 0.000 0.633 43 V HN 0.760 nan 8.190 nan 0.000 0.446 44 K N -0.514 119.870 120.400 -0.028 0.000 2.397 44 K HA 0.551 4.872 4.320 0.001 0.000 0.253 44 K C -0.373 176.217 176.600 -0.016 0.000 0.932 44 K CA 0.327 56.602 56.287 -0.021 0.000 0.795 44 K CB 1.754 34.255 32.500 0.003 0.000 1.159 44 K HN 0.574 nan 8.250 nan 0.000 0.424 45 G N 1.257 110.038 108.800 -0.032 0.000 2.384 45 G HA2 0.003 3.964 3.960 0.001 0.000 0.668 45 G HA3 0.003 3.964 3.960 0.001 0.000 0.668 45 G C -1.519 173.352 174.900 -0.048 0.000 1.280 45 G CA -0.707 44.375 45.100 -0.029 0.000 0.992 45 G HN 0.604 nan 8.290 nan 0.000 0.512 46 S N -1.648 114.022 115.700 -0.050 0.000 2.548 46 S HA 0.856 5.326 4.470 0.001 0.000 0.286 46 S C -0.642 173.930 174.600 -0.046 0.000 1.098 46 S CA -0.344 57.821 58.200 -0.058 0.000 0.930 46 S CB 2.189 65.328 63.200 -0.101 0.000 1.070 46 S HN 1.606 nan 8.310 nan 0.000 0.480 47 V N 0.705 120.611 119.914 -0.013 0.000 3.130 47 V HA 0.934 5.054 4.120 0.001 0.000 0.310 47 V C -1.238 174.919 176.094 0.105 0.000 1.158 47 V CA -0.664 61.638 62.300 0.002 0.000 1.029 47 V CB 2.173 33.976 31.823 -0.034 0.000 1.057 47 V HN 1.140 nan 8.190 nan 0.000 0.436 48 A N 3.186 126.077 122.820 0.118 0.000 2.355 48 A HA 0.845 5.166 4.320 0.001 0.000 0.317 48 A C -1.234 176.388 177.584 0.064 0.000 1.094 48 A CA -0.505 51.656 52.037 0.208 0.000 0.764 48 A CB 1.775 20.974 19.000 0.332 0.000 1.230 48 A HN 0.820 nan 8.150 nan 0.000 0.448 49 V N 2.885 122.809 119.914 0.016 0.000 2.427 49 V HA 0.662 4.783 4.120 0.001 0.000 0.286 49 V C -0.359 175.736 176.094 0.002 0.000 1.034 49 V CA -0.234 62.075 62.300 0.015 0.000 0.893 49 V CB 0.541 32.368 31.823 0.005 0.000 0.982 49 V HN 0.963 nan 8.190 nan 0.000 0.452 50 L N 4.227 125.488 121.223 0.063 0.000 2.540 50 L HA 0.839 5.179 4.340 0.001 0.000 0.256 50 L C -0.634 176.342 176.870 0.176 0.000 1.001 50 L CA -0.764 54.107 54.840 0.053 0.000 0.843 50 L CB 1.765 43.817 42.059 -0.012 0.000 1.436 50 L HN 0.567 nan 8.230 nan 0.000 0.410 51 I N -1.613 119.039 120.570 0.136 0.000 3.540 51 I HA 0.784 4.955 4.170 0.001 0.000 0.288 51 I C -0.521 175.669 176.117 0.122 0.000 1.169 51 I CA -1.009 60.432 61.300 0.235 0.000 1.038 51 I CB 1.714 39.798 38.000 0.140 0.000 1.338 51 I HN 0.600 nan 8.210 nan 0.000 0.507 52 K N 0.239 120.727 120.400 0.147 0.000 2.512 52 K HA 0.325 4.645 4.320 0.001 0.000 0.263 52 K C -1.645 174.979 176.600 0.041 0.000 0.966 52 K CA -0.770 55.528 56.287 0.017 0.000 0.851 52 K CB 2.179 34.628 32.500 -0.085 0.000 1.395 52 K HN 0.749 nan 8.250 nan 0.000 0.440 53 D N 0.505 120.905 120.400 -0.001 0.000 2.344 53 D HA 0.015 4.655 4.640 0.001 0.000 0.244 53 D C 0.337 176.646 176.300 0.015 0.000 1.134 53 D CA 0.008 54.011 54.000 0.005 0.000 0.930 53 D CB 1.071 41.863 40.800 -0.013 0.000 1.175 53 D HN 0.421 nan 8.370 nan 0.000 0.437 54 E N 0.345 120.556 120.200 0.019 0.000 2.394 54 E HA -0.142 4.209 4.350 0.001 0.000 0.202 54 E C 0.378 176.988 176.600 0.016 0.000 1.029 54 E CA 1.177 57.591 56.400 0.024 0.000 0.855 54 E CB 0.007 29.718 29.700 0.018 0.000 0.770 54 E HN 0.437 nan 8.360 nan 0.000 0.527 55 E N -1.828 118.373 120.200 0.002 0.000 2.810 55 E HA 0.280 4.630 4.350 0.001 0.000 0.214 55 E C 0.931 177.514 176.600 -0.027 0.000 0.980 55 E CA 0.411 56.807 56.400 -0.007 0.000 1.159 55 E CB 1.051 30.747 29.700 -0.008 0.000 1.047 55 E HN 0.209 nan 8.360 nan 0.000 0.484 56 G N 1.765 110.539 108.800 -0.042 0.000 2.316 56 G HA2 -0.261 3.699 3.960 0.001 0.000 0.203 56 G HA3 -0.261 3.699 3.960 0.001 0.000 0.203 56 G C 0.525 175.370 174.900 -0.091 0.000 0.999 56 G CA -0.083 44.967 45.100 -0.082 0.000 0.649 56 G HN 0.119 nan 8.290 nan 0.000 0.489 57 K N 2.755 123.119 120.400 -0.060 0.000 2.453 57 K HA 0.340 4.661 4.320 0.001 0.000 0.280 57 K C 0.657 177.214 176.600 -0.072 0.000 1.045 57 K CA 0.346 56.598 56.287 -0.059 0.000 1.059 57 K CB 0.018 32.495 32.500 -0.038 0.000 0.901 57 K HN 0.540 nan 8.250 nan 0.000 0.475 58 E N 3.057 123.203 120.200 -0.090 0.000 2.342 58 E HA 0.243 4.593 4.350 0.001 0.000 0.257 58 E C -0.271 176.292 176.600 -0.063 0.000 1.150 58 E CA -0.567 55.775 56.400 -0.097 0.000 0.926 58 E CB 0.741 30.365 29.700 -0.126 0.000 1.074 58 E HN 0.394 nan 8.360 nan 0.000 0.449 59 M N 2.674 122.242 119.600 -0.054 0.000 2.197 59 M HA 0.279 4.760 4.480 0.001 0.000 0.226 59 M C -1.588 174.676 176.300 -0.059 0.000 0.970 59 M CA -0.402 54.868 55.300 -0.049 0.000 1.036 59 M CB 0.557 33.138 32.600 -0.032 0.000 2.437 59 M HN 0.515 nan 8.290 nan 0.000 0.432 60 I N 4.295 124.812 120.570 -0.089 0.000 2.668 60 I HA -0.113 4.058 4.170 0.001 0.000 0.285 60 I C 1.300 177.330 176.117 -0.145 0.000 1.168 60 I CA 0.138 61.358 61.300 -0.134 0.000 1.424 60 I CB 0.731 38.597 38.000 -0.222 0.000 1.377 60 I HN 0.695 nan 8.210 nan 0.000 0.560 61 L N 4.380 125.534 121.223 -0.115 0.000 2.127 61 L HA 0.032 4.373 4.340 0.001 0.000 0.203 61 L C 0.964 177.754 176.870 -0.133 0.000 1.080 61 L CA 0.952 55.735 54.840 -0.095 0.000 0.768 61 L CB 0.071 42.103 42.059 -0.045 0.000 0.924 61 L HN 0.732 nan 8.230 nan 0.000 0.444 62 S N -2.825 112.765 115.700 -0.183 0.000 2.597 62 S HA 0.400 4.870 4.470 0.001 0.000 0.274 62 S C -1.685 172.779 174.600 -0.226 0.000 1.132 62 S CA -0.713 57.367 58.200 -0.201 0.000 0.835 62 S CB 0.739 63.895 63.200 -0.074 0.000 1.092 62 S HN -0.027 nan 8.310 nan 0.000 0.457 63 Y N 1.110 121.402 120.300 -0.013 0.000 2.453 63 Y HA 0.793 5.343 4.550 0.001 0.000 0.326 63 Y C -0.202 175.686 175.900 -0.021 0.000 1.186 63 Y CA -0.992 57.095 58.100 -0.021 0.000 1.200 63 Y CB 1.119 39.564 38.460 -0.025 0.000 1.247 63 Y HN 0.542 nan 8.280 nan 0.000 0.482 64 L N 2.679 123.991 121.223 0.148 0.000 2.381 64 L HA 0.453 4.793 4.340 0.001 0.000 0.274 64 L C -0.830 176.050 176.870 0.018 0.000 0.988 64 L CA -0.606 54.268 54.840 0.058 0.000 0.824 64 L CB 1.413 43.492 42.059 0.033 0.000 1.263 64 L HN 0.689 nan 8.230 nan 0.000 0.410 65 N N 0.553 119.245 118.700 -0.014 0.000 2.604 65 N HA 0.524 5.265 4.740 0.001 0.000 0.297 65 N C -1.063 174.383 175.510 -0.105 0.000 1.266 65 N CA -0.835 52.186 53.050 -0.049 0.000 0.961 65 N CB 0.414 38.879 38.487 -0.036 0.000 1.166 65 N HN 0.555 nan 8.380 nan 0.000 0.601 66 Q N -0.478 119.254 119.800 -0.113 0.000 2.364 66 Q HA 0.357 4.698 4.340 0.001 0.000 0.267 66 Q C 0.249 176.117 176.000 -0.219 0.000 0.999 66 Q CA 0.032 55.729 55.803 -0.177 0.000 0.886 66 Q CB 0.330 28.994 28.738 -0.124 0.000 1.243 66 Q HN 0.781 nan 8.270 nan 0.000 0.415 67 G N 1.634 110.191 108.800 -0.405 0.000 2.140 67 G HA2 -0.175 3.785 3.960 0.001 0.000 0.211 67 G HA3 -0.175 3.785 3.960 0.001 0.000 0.211 67 G C -0.703 173.970 174.900 -0.379 0.000 1.013 67 G CA -0.000 44.877 45.100 -0.372 0.000 0.705 67 G HN 0.731 nan 8.290 nan 0.000 0.508 68 D N -0.876 119.247 120.400 -0.461 0.000 2.340 68 D HA 0.662 5.303 4.640 0.001 0.000 0.240 68 D C -0.291 175.843 176.300 -0.277 0.000 1.001 68 D CA -0.364 53.474 54.000 -0.271 0.000 0.888 68 D CB 1.244 41.978 40.800 -0.110 0.000 1.310 68 D HN -0.069 nan 8.370 nan 0.000 0.474 69 F N 0.966 120.965 119.950 0.082 0.000 2.397 69 F HA 0.476 5.004 4.527 0.001 0.000 0.331 69 F C 0.620 176.487 175.800 0.111 0.000 1.090 69 F CA -0.460 57.628 58.000 0.147 0.000 1.065 69 F CB 0.997 40.069 39.000 0.119 0.000 1.184 69 F HN 0.031 nan 8.300 nan 0.000 0.499 70 I N 0.965 121.765 120.570 0.383 0.000 2.608 70 I HA 0.500 4.670 4.170 0.001 0.000 0.295 70 I C 0.394 176.708 176.117 0.328 0.000 1.049 70 I CA -1.010 60.455 61.300 0.275 0.000 1.063 70 I CB 1.876 39.985 38.000 0.181 0.000 1.248 70 I HN 0.729 nan 8.210 nan 0.000 0.424 71 G N 3.925 112.858 108.800 0.221 0.000 2.298 71 G HA2 -0.209 3.752 3.960 0.001 0.000 0.287 71 G HA3 -0.209 3.752 3.960 0.001 0.000 0.287 71 G C 0.551 175.549 174.900 0.164 0.000 1.075 71 G CA 0.399 45.635 45.100 0.227 0.000 0.960 71 G HN 0.870 nan 8.290 nan 0.000 0.502 72 E N -0.632 119.613 120.200 0.075 0.000 2.479 72 E HA 0.124 4.475 4.350 0.001 0.000 0.193 72 E C 1.700 178.257 176.600 -0.072 0.000 1.049 72 E CA -0.212 56.132 56.400 -0.092 0.000 0.870 72 E CB -0.054 29.593 29.700 -0.088 0.000 0.944 72 E HN 0.381 nan 8.360 nan 0.000 0.492 73 L N 0.906 122.163 121.223 0.056 0.000 2.599 73 L HA 0.221 4.562 4.340 0.001 0.000 0.230 73 L C 1.997 178.916 176.870 0.082 0.000 1.141 73 L CA 1.156 56.072 54.840 0.127 0.000 0.877 73 L CB -0.584 41.546 42.059 0.119 0.000 1.009 73 L HN 0.297 nan 8.230 nan 0.000 0.447 74 G N -1.485 107.307 108.800 -0.014 0.000 2.656 74 G HA2 -0.105 3.855 3.960 0.001 0.000 0.211 74 G HA3 -0.105 3.855 3.960 0.001 0.000 0.211 74 G C 1.453 176.117 174.900 -0.393 0.000 1.137 74 G CA -0.072 45.052 45.100 0.040 0.000 0.802 74 G HN 0.269 nan 8.290 nan 0.000 0.527 75 L N 0.454 121.035 121.223 -1.070 0.000 2.369 75 L HA -0.018 4.323 4.340 0.001 0.000 0.220 75 L C 0.926 177.229 176.870 -0.945 0.000 1.119 75 L CA 1.354 55.366 54.840 -1.379 0.000 0.780 75 L CB -0.440 40.742 42.059 -1.462 0.000 0.906 75 L HN 0.260 nan 8.230 nan 0.000 0.442 76 F N -1.160 118.684 119.950 -0.176 0.000 2.805 76 F HA 0.462 4.990 4.527 0.001 0.000 0.317 76 F C 0.567 176.346 175.800 -0.036 0.000 1.146 76 F CA -0.424 57.529 58.000 -0.079 0.000 1.265 76 F CB -0.017 38.949 39.000 -0.056 0.000 0.992 76 F HN 0.075 nan 8.300 nan 0.000 0.511 77 E N -0.035 120.214 120.200 0.082 0.000 2.403 77 E HA 0.234 4.585 4.350 0.001 0.000 0.280 77 E C -1.400 175.249 176.600 0.082 0.000 1.101 77 E CA -0.662 55.791 56.400 0.089 0.000 0.856 77 E CB 1.220 30.980 29.700 0.100 0.000 1.303 77 E HN -0.057 nan 8.360 nan 0.000 0.441 78 E N 0.190 120.435 120.200 0.075 0.000 2.248 78 E HA 0.395 4.745 4.350 0.001 0.000 0.272 78 E C 0.129 176.770 176.600 0.069 0.000 1.008 78 E CA 0.138 56.585 56.400 0.078 0.000 0.856 78 E CB 1.480 31.215 29.700 0.058 0.000 1.120 78 E HN 0.856 nan 8.360 nan 0.000 0.397 79 G N 2.485 111.325 108.800 0.067 0.000 2.356 79 G HA2 -0.324 3.637 3.960 0.001 0.000 0.296 79 G HA3 -0.324 3.637 3.960 0.001 0.000 0.296 79 G C 0.026 174.952 174.900 0.044 0.000 1.022 79 G CA 0.606 45.732 45.100 0.044 0.000 0.961 79 G HN 0.410 nan 8.290 nan 0.000 0.510 80 Q N -0.270 119.570 119.800 0.066 0.000 2.222 80 Q HA 0.407 4.747 4.340 0.001 0.000 0.252 80 Q C 0.612 176.639 176.000 0.045 0.000 0.926 80 Q CA -0.609 55.228 55.803 0.057 0.000 0.899 80 Q CB 1.421 30.205 28.738 0.076 0.000 1.250 80 Q HN 0.665 nan 8.270 nan 0.000 0.441 81 E N 1.563 121.775 120.200 0.020 0.000 2.397 81 E HA 0.167 4.517 4.350 0.001 0.000 0.254 81 E C -0.317 176.282 176.600 -0.001 0.000 1.231 81 E CA -0.455 55.942 56.400 -0.004 0.000 0.954 81 E CB 0.617 30.301 29.700 -0.026 0.000 1.024 81 E HN 0.197 nan 8.360 nan 0.000 0.481 82 R N 0.920 121.399 120.500 -0.035 0.000 2.308 82 R HA 0.073 4.414 4.340 0.001 0.000 0.305 82 R C 0.789 177.034 176.300 -0.092 0.000 1.053 82 R CA 0.015 56.090 56.100 -0.041 0.000 0.957 82 R CB 0.986 31.247 30.300 -0.065 0.000 1.022 82 R HN 0.614 nan 8.270 nan 0.000 0.461 83 S N 0.499 116.166 115.700 -0.054 0.000 2.593 83 S HA 0.214 4.684 4.470 0.001 0.000 0.217 83 S C 0.734 175.290 174.600 -0.074 0.000 0.966 83 S CA 0.212 58.378 58.200 -0.056 0.000 0.914 83 S CB 0.341 63.538 63.200 -0.006 0.000 0.776 83 S HN 0.691 nan 8.310 nan 0.000 0.523 84 A N -0.066 122.686 122.820 -0.113 0.000 2.791 84 A HA 0.661 4.982 4.320 0.001 0.000 0.309 84 A C -1.743 175.781 177.584 -0.100 0.000 1.200 84 A CA -0.944 51.074 52.037 -0.031 0.000 0.635 84 A CB 0.176 19.207 19.000 0.053 0.000 1.393 84 A HN 0.394 nan 8.150 nan 0.000 0.557 85 W N -0.539 120.717 121.300 -0.073 0.000 2.719 85 W HA 0.645 5.305 4.660 0.001 0.000 0.352 85 W C -1.405 175.027 176.519 -0.146 0.000 1.085 85 W CA -0.352 56.911 57.345 -0.137 0.000 1.187 85 W CB 2.013 31.390 29.460 -0.138 0.000 1.417 85 W HN 0.521 nan 8.180 nan 0.000 0.557 86 V N 2.572 122.523 119.914 0.061 0.000 2.653 86 V HA 0.311 4.432 4.120 0.001 0.000 0.298 86 V C -0.455 175.571 176.094 -0.113 0.000 1.097 86 V CA -0.869 61.404 62.300 -0.044 0.000 0.908 86 V CB 1.935 33.689 31.823 -0.116 0.000 1.024 86 V HN 0.538 nan 8.190 nan 0.000 0.435 87 R N 3.932 124.384 120.500 -0.079 0.000 2.534 87 R HA 0.828 5.169 4.340 0.001 0.000 0.301 87 R C -0.044 176.202 176.300 -0.089 0.000 0.961 87 R CA -0.363 55.674 56.100 -0.105 0.000 0.871 87 R CB 1.917 32.172 30.300 -0.075 0.000 1.170 87 R HN 0.856 nan 8.270 nan 0.000 0.446 88 A N 3.888 126.638 122.820 -0.118 0.000 2.522 88 A HA 0.049 4.370 4.320 0.001 0.000 0.256 88 A C 0.735 178.287 177.584 -0.054 0.000 1.086 88 A CA 0.092 52.084 52.037 -0.076 0.000 0.763 88 A CB 0.316 19.284 19.000 -0.052 0.000 1.024 88 A HN 1.011 nan 8.150 nan 0.000 0.502 89 K N 0.889 121.254 120.400 -0.058 0.000 2.228 89 K HA -0.020 4.300 4.320 0.001 0.000 0.202 89 K C 0.792 177.345 176.600 -0.078 0.000 1.051 89 K CA 1.593 57.827 56.287 -0.088 0.000 0.960 89 K CB 0.058 32.456 32.500 -0.170 0.000 0.743 89 K HN 0.956 nan 8.250 nan 0.000 0.458 90 T N -3.686 110.834 114.554 -0.056 0.000 2.654 90 T HA 0.615 4.966 4.350 0.001 0.000 0.289 90 T C -0.670 174.028 174.700 -0.003 0.000 1.062 90 T CA -0.910 61.168 62.100 -0.036 0.000 1.041 90 T CB 1.127 69.969 68.868 -0.043 0.000 1.417 90 T HN -0.004 nan 8.240 nan 0.000 0.510 91 A N -0.349 122.478 122.820 0.011 0.000 2.407 91 A HA 0.576 4.897 4.320 0.001 0.000 0.248 91 A C 0.074 177.695 177.584 0.061 0.000 1.082 91 A CA -0.574 51.491 52.037 0.046 0.000 0.785 91 A CB -0.775 18.247 19.000 0.036 0.000 1.020 91 A HN 1.063 nan 8.150 nan 0.000 0.489 92 C N 1.697 121.071 119.300 0.124 0.000 2.599 92 C HA 0.394 4.855 4.460 0.001 0.000 0.354 92 C C -0.222 174.862 174.990 0.158 0.000 1.092 92 C CA -0.808 58.288 59.018 0.130 0.000 1.280 92 C CB 0.394 28.220 27.740 0.144 0.000 1.829 92 C HN 0.917 nan 8.230 nan 0.000 0.454 93 E N 1.481 121.735 120.200 0.090 0.000 2.217 93 E HA 0.353 4.703 4.350 0.001 0.000 0.279 93 E C -0.701 175.971 176.600 0.120 0.000 1.068 93 E CA 0.035 56.485 56.400 0.083 0.000 0.882 93 E CB 0.917 30.653 29.700 0.060 0.000 1.039 93 E HN 0.499 nan 8.360 nan 0.000 0.418 94 V N 3.371 123.394 119.914 0.182 0.000 2.349 94 V HA 0.317 4.437 4.120 0.001 0.000 0.284 94 V C 0.290 176.539 176.094 0.258 0.000 1.014 94 V CA -0.737 61.722 62.300 0.265 0.000 0.826 94 V CB 1.188 33.287 31.823 0.459 0.000 1.009 94 V HN 0.774 nan 8.190 nan 0.000 0.431 95 A N 4.730 127.696 122.820 0.243 0.000 2.406 95 A HA 0.644 4.964 4.320 0.001 0.000 0.243 95 A C 0.039 177.666 177.584 0.073 0.000 1.082 95 A CA 0.067 52.202 52.037 0.163 0.000 0.786 95 A CB 0.372 19.560 19.000 0.314 0.000 1.029 95 A HN 0.847 nan 8.150 nan 0.000 0.495 96 E N -0.412 119.626 120.200 -0.270 0.000 2.331 96 E HA 0.644 4.994 4.350 0.001 0.000 0.275 96 E C -0.861 175.100 176.600 -1.064 0.000 0.895 96 E CA -0.330 55.763 56.400 -0.512 0.000 0.753 96 E CB 1.967 31.438 29.700 -0.382 0.000 1.216 96 E HN 0.599 nan 8.360 nan 0.000 0.434 97 I N -0.332 119.896 120.570 -0.571 0.000 3.516 97 I HA 0.617 4.787 4.170 0.001 0.000 0.297 97 I C -0.171 175.873 176.117 -0.122 0.000 1.139 97 I CA -1.133 59.958 61.300 -0.348 0.000 1.020 97 I CB 1.749 39.605 38.000 -0.240 0.000 1.341 97 I HN 0.532 nan 8.210 nan 0.000 0.490 98 S N -1.091 114.607 115.700 -0.002 0.000 2.709 98 S HA 0.460 4.930 4.470 0.001 0.000 0.302 98 S C 0.419 175.118 174.600 0.163 0.000 1.127 98 S CA -0.607 57.602 58.200 0.015 0.000 0.905 98 S CB 1.258 64.464 63.200 0.010 0.000 1.151 98 S HN 0.496 nan 8.310 nan 0.000 0.510 99 Y N 1.182 121.456 120.300 -0.044 0.000 2.097 99 Y HA -0.051 4.500 4.550 0.001 0.000 0.282 99 Y C 2.344 178.276 175.900 0.053 0.000 1.152 99 Y CA 1.530 59.617 58.100 -0.021 0.000 1.136 99 Y CB -1.098 37.332 38.460 -0.049 0.000 0.975 99 Y HN 0.697 nan 8.280 nan 0.000 0.498 100 K N -0.126 120.393 120.400 0.199 0.000 2.057 100 K HA -0.158 4.163 4.320 0.001 0.000 0.206 100 K C 2.089 178.743 176.600 0.089 0.000 1.050 100 K CA 1.378 57.734 56.287 0.114 0.000 0.935 100 K CB -0.186 32.359 32.500 0.074 0.000 0.715 100 K HN -0.105 nan 8.250 nan 0.000 0.439 101 K N 0.409 120.861 120.400 0.086 0.000 2.209 101 K HA -0.089 4.232 4.320 0.001 0.000 0.204 101 K C 1.670 178.293 176.600 0.038 0.000 1.048 101 K CA 1.009 57.328 56.287 0.052 0.000 0.940 101 K CB -0.376 32.150 32.500 0.043 0.000 0.729 101 K HN 0.091 nan 8.250 nan 0.000 0.451 102 F N 1.197 121.109 119.950 -0.064 0.000 2.084 102 F HA -0.109 4.419 4.527 0.001 0.000 0.296 102 F C 1.781 177.546 175.800 -0.057 0.000 1.111 102 F CA 1.615 59.561 58.000 -0.089 0.000 1.224 102 F CB -0.178 38.768 39.000 -0.089 0.000 0.991 102 F HN -0.055 nan 8.300 nan 0.000 0.471 103 R N -0.025 120.445 120.500 -0.050 0.000 2.105 103 R HA -0.212 4.128 4.340 0.001 0.000 0.239 103 R C 2.163 178.383 176.300 -0.133 0.000 1.135 103 R CA 1.881 57.902 56.100 -0.132 0.000 0.967 103 R CB -0.734 29.555 30.300 -0.018 0.000 0.861 103 R HN 0.463 nan 8.270 nan 0.000 0.442 104 Q N 0.500 120.259 119.800 -0.068 0.000 2.170 104 Q HA -0.076 4.265 4.340 0.001 0.000 0.203 104 Q C 1.921 177.895 176.000 -0.043 0.000 0.976 104 Q CA 1.018 56.801 55.803 -0.033 0.000 0.858 104 Q CB 0.015 28.757 28.738 0.007 0.000 0.907 104 Q HN 0.365 nan 8.270 nan 0.000 0.433 105 L N -0.119 121.028 121.223 -0.128 0.000 2.554 105 L HA -0.029 4.312 4.340 0.001 0.000 0.226 105 L C 1.746 178.558 176.870 -0.097 0.000 1.137 105 L CA 0.324 55.112 54.840 -0.086 0.000 0.863 105 L CB -0.021 41.853 42.059 -0.308 0.000 0.985 105 L HN 0.244 nan 8.230 nan 0.000 0.451 106 I N -1.391 119.022 120.570 -0.261 0.000 2.512 106 I HA -0.126 4.044 4.170 0.001 0.000 0.247 106 I C 2.255 178.294 176.117 -0.130 0.000 1.094 106 I CA 0.428 61.578 61.300 -0.250 0.000 1.427 106 I CB -0.328 37.495 38.000 -0.294 0.000 1.149 106 I HN 0.166 nan 8.210 nan 0.000 0.438 107 Q N 1.163 120.905 119.800 -0.097 0.000 2.576 107 Q HA -0.102 4.239 4.340 0.001 0.000 0.218 107 Q C 1.549 177.509 176.000 -0.067 0.000 0.983 107 Q CA 1.003 56.767 55.803 -0.065 0.000 0.920 107 Q CB 0.182 28.894 28.738 -0.043 0.000 0.973 107 Q HN 0.424 nan 8.270 nan 0.000 0.528 108 V N -0.164 119.700 119.914 -0.084 0.000 3.050 108 V HA 0.059 4.179 4.120 0.001 0.000 0.223 108 V C 0.759 176.727 176.094 -0.209 0.000 1.162 108 V CA 0.384 62.615 62.300 -0.115 0.000 1.247 108 V CB -0.036 31.745 31.823 -0.069 0.000 1.125 108 V HN 0.193 nan 8.190 nan 0.000 0.508 109 N N 2.226 120.738 118.700 -0.313 0.000 2.609 109 N HA 0.236 4.976 4.740 0.001 0.000 0.234 109 N C -1.562 173.849 175.510 -0.165 0.000 1.001 109 N CA -2.262 50.595 53.050 -0.322 0.000 0.926 109 N CB 1.520 39.676 38.487 -0.551 0.000 1.130 109 N HN 0.157 nan 8.380 nan 0.000 0.510 110 P HA -0.121 nan 4.420 nan 0.000 0.226 110 P C 0.590 177.871 177.300 -0.032 0.000 1.146 110 P CA 0.570 63.628 63.100 -0.069 0.000 0.773 110 P CB 0.625 32.292 31.700 -0.055 0.000 0.772 111 D N 1.385 121.766 120.400 -0.030 0.000 2.127 111 D HA -0.192 4.448 4.640 0.001 0.000 0.190 111 D C 1.793 178.132 176.300 0.065 0.000 1.000 111 D CA 1.565 55.573 54.000 0.013 0.000 0.839 111 D CB -0.608 40.198 40.800 0.009 0.000 0.955 111 D HN 0.227 nan 8.370 nan 0.000 0.446 112 I N -0.760 119.873 120.570 0.106 0.000 2.614 112 I HA -0.055 4.115 4.170 0.001 0.000 0.258 112 I C 2.056 178.263 176.117 0.151 0.000 1.189 112 I CA 0.616 62.022 61.300 0.177 0.000 1.462 112 I CB -0.817 37.365 38.000 0.304 0.000 1.092 112 I HN 0.004 nan 8.210 nan 0.000 0.442 113 L N 0.166 121.434 121.223 0.075 0.000 2.083 113 L HA -0.088 4.252 4.340 0.001 0.000 0.209 113 L C 2.312 179.247 176.870 0.109 0.000 1.083 113 L CA 1.878 56.780 54.840 0.102 0.000 0.752 113 L CB -0.649 41.440 42.059 0.050 0.000 0.899 113 L HN 0.230 nan 8.230 nan 0.000 0.433 114 M N -0.695 118.955 119.600 0.084 0.000 2.086 114 M HA -0.176 4.304 4.480 0.001 0.000 0.261 114 M C 2.409 178.779 176.300 0.117 0.000 1.067 114 M CA 1.581 56.930 55.300 0.082 0.000 1.116 114 M CB -0.984 31.650 32.600 0.057 0.000 1.348 114 M HN 0.269 nan 8.290 nan 0.000 0.407 115 R N -0.286 120.306 120.500 0.153 0.000 2.152 115 R HA -0.132 4.208 4.340 0.001 0.000 0.232 115 R C 2.161 178.665 176.300 0.340 0.000 1.117 115 R CA 0.908 57.143 56.100 0.225 0.000 0.981 115 R CB -0.383 30.068 30.300 0.252 0.000 0.870 115 R HN 0.274 nan 8.270 nan 0.000 0.451 116 L N 0.077 121.445 121.223 0.242 0.000 2.034 116 L HA -0.069 4.271 4.340 0.001 0.000 0.203 116 L C 2.065 179.033 176.870 0.165 0.000 1.074 116 L CA 1.587 56.506 54.840 0.131 0.000 0.748 116 L CB -0.340 41.540 42.059 -0.299 0.000 0.905 116 L HN -0.051 nan 8.230 nan 0.000 0.439 117 S N 0.154 115.934 115.700 0.134 0.000 2.392 117 S HA -0.289 4.181 4.470 0.001 0.000 0.232 117 S C 2.056 176.711 174.600 0.091 0.000 1.041 117 S CA 1.316 59.580 58.200 0.106 0.000 1.026 117 S CB -0.700 62.545 63.200 0.075 0.000 0.845 117 S HN 0.686 nan 8.310 nan 0.000 0.465 118 A N 1.154 124.038 122.820 0.106 0.000 1.877 118 A HA -0.198 4.123 4.320 0.001 0.000 0.216 118 A C 2.092 179.732 177.584 0.094 0.000 1.186 118 A CA 1.563 53.653 52.037 0.088 0.000 0.620 118 A CB -0.662 18.393 19.000 0.092 0.000 0.822 118 A HN 0.573 nan 8.150 nan 0.000 0.443 119 Q N -0.867 119.015 119.800 0.137 0.000 2.170 119 Q HA -0.082 4.258 4.340 0.001 0.000 0.203 119 Q C 2.030 178.095 176.000 0.108 0.000 0.976 119 Q CA 1.527 57.410 55.803 0.133 0.000 0.858 119 Q CB -0.279 28.580 28.738 0.203 0.000 0.907 119 Q HN 0.717 nan 8.270 nan 0.000 0.433 120 M N -0.619 119.046 119.600 0.108 0.000 2.562 120 M HA 0.015 4.495 4.480 0.001 0.000 0.257 120 M C 2.007 178.335 176.300 0.045 0.000 1.099 120 M CA 0.694 56.042 55.300 0.079 0.000 1.099 120 M CB -0.071 32.578 32.600 0.080 0.000 1.427 120 M HN 0.185 nan 8.290 nan 0.000 0.489 121 A N 0.578 123.424 122.820 0.043 0.000 1.878 121 A HA -0.027 4.294 4.320 0.001 0.000 0.213 121 A C 2.271 179.870 177.584 0.026 0.000 1.192 121 A CA 0.776 52.828 52.037 0.025 0.000 0.619 121 A CB -0.293 18.722 19.000 0.025 0.000 0.837 121 A HN 0.224 nan 8.150 nan 0.000 0.446 122 R N 0.217 120.737 120.500 0.034 0.000 2.097 122 R HA -0.121 4.220 4.340 0.001 0.000 0.236 122 R C 2.233 178.548 176.300 0.025 0.000 1.135 122 R CA 1.855 57.973 56.100 0.029 0.000 0.934 122 R CB -0.788 29.534 30.300 0.035 0.000 0.846 122 R HN 0.588 nan 8.270 nan 0.000 0.431 123 R N 0.263 120.782 120.500 0.032 0.000 2.117 123 R HA -0.172 4.168 4.340 0.001 0.000 0.243 123 R C 2.225 178.533 176.300 0.013 0.000 1.143 123 R CA 1.339 57.454 56.100 0.025 0.000 0.968 123 R CB -0.470 29.852 30.300 0.037 0.000 0.863 123 R HN 0.093 nan 8.270 nan 0.000 0.444 124 L N 0.914 122.144 121.223 0.012 0.000 2.313 124 L HA -0.076 4.264 4.340 0.001 0.000 0.214 124 L C 1.958 178.828 176.870 0.000 0.000 1.119 124 L CA 1.520 56.361 54.840 0.003 0.000 0.809 124 L CB -0.105 41.953 42.059 -0.002 0.000 0.933 124 L HN 0.100 nan 8.230 nan 0.000 0.449 125 Q N -1.514 118.289 119.800 0.005 0.000 2.020 125 Q HA -0.132 4.209 4.340 0.001 0.000 0.198 125 Q C 2.158 178.159 176.000 0.001 0.000 0.974 125 Q CA 1.802 57.608 55.803 0.005 0.000 0.829 125 Q CB -0.146 28.598 28.738 0.010 0.000 0.894 125 Q HN 0.389 nan 8.270 nan 0.000 0.433 126 V N 0.601 120.517 119.914 0.003 0.000 2.332 126 V HA -0.271 3.850 4.120 0.001 0.000 0.248 126 V C 2.107 178.193 176.094 -0.013 0.000 1.055 126 V CA 2.196 64.494 62.300 -0.003 0.000 1.038 126 V CB -0.812 31.010 31.823 -0.001 0.000 0.651 126 V HN 0.447 nan 8.190 nan 0.000 0.450 127 T N -0.792 113.753 114.554 -0.014 0.000 2.915 127 T HA -0.131 4.219 4.350 0.001 0.000 0.269 127 T C 2.112 176.794 174.700 -0.030 0.000 1.071 127 T CA 1.526 63.612 62.100 -0.023 0.000 1.132 127 T CB -0.173 68.684 68.868 -0.017 0.000 0.878 127 T HN 0.454 nan 8.240 nan 0.000 0.479 128 S N 0.732 116.418 115.700 -0.023 0.000 2.383 128 S HA -0.071 4.399 4.470 0.001 0.000 0.227 128 S C 2.057 176.633 174.600 -0.040 0.000 1.026 128 S CA 0.757 58.939 58.200 -0.030 0.000 0.981 128 S CB -0.155 63.035 63.200 -0.016 0.000 0.818 128 S HN 0.567 nan 8.310 nan 0.000 0.472 129 E N 1.467 121.652 120.200 -0.025 0.000 2.031 129 E HA -0.211 4.139 4.350 0.001 0.000 0.193 129 E C 2.106 178.680 176.600 -0.043 0.000 0.994 129 E CA 1.111 57.499 56.400 -0.020 0.000 0.800 129 E CB -0.147 29.551 29.700 -0.004 0.000 0.752 129 E HN 0.380 nan 8.360 nan 0.000 0.447 130 K N 0.291 120.664 120.400 -0.044 0.000 2.113 130 K HA -0.151 4.170 4.320 0.001 0.000 0.208 130 K C 1.909 178.460 176.600 -0.082 0.000 1.047 130 K CA 1.575 57.829 56.287 -0.055 0.000 0.928 130 K CB 0.031 32.499 32.500 -0.052 0.000 0.716 130 K HN 0.063 nan 8.250 nan 0.000 0.446 131 V N 0.276 120.132 119.914 -0.096 0.000 3.041 131 V HA -0.052 4.069 4.120 0.001 0.000 0.260 131 V C 2.185 178.135 176.094 -0.241 0.000 1.105 131 V CA 1.544 63.763 62.300 -0.137 0.000 1.125 131 V CB -0.101 31.655 31.823 -0.112 0.000 0.730 131 V HN 0.560 nan 8.190 nan 0.000 0.479 132 G N 0.521 109.185 108.800 -0.227 0.000 2.404 132 G HA2 -0.186 3.775 3.960 0.001 0.000 0.213 132 G HA3 -0.186 3.775 3.960 0.001 0.000 0.213 132 G C 1.389 176.097 174.900 -0.319 0.000 1.189 132 G CA 0.624 45.491 45.100 -0.388 0.000 0.796 132 G HN 0.502 nan 8.290 nan 0.000 0.532 133 N N 0.844 119.479 118.700 -0.110 0.000 2.061 133 N HA -0.094 4.647 4.740 0.001 0.000 0.193 133 N C 2.258 177.732 175.510 -0.060 0.000 1.030 133 N CA 0.915 53.944 53.050 -0.036 0.000 0.856 133 N CB -0.601 37.875 38.487 -0.018 0.000 1.023 133 N HN 0.294 nan 8.380 nan 0.000 0.424 134 L N 0.218 121.385 121.223 -0.095 0.000 2.046 134 L HA -0.116 4.225 4.340 0.001 0.000 0.208 134 L C 2.253 179.068 176.870 -0.093 0.000 1.077 134 L CA 1.351 56.144 54.840 -0.078 0.000 0.747 134 L CB -0.405 41.606 42.059 -0.080 0.000 0.896 134 L HN 0.164 nan 8.230 nan 0.000 0.432 135 A N -1.202 121.497 122.820 -0.201 0.000 2.021 135 A HA -0.040 4.280 4.320 0.001 0.000 0.216 135 A C 1.791 179.342 177.584 -0.055 0.000 1.163 135 A CA 1.000 52.907 52.037 -0.217 0.000 0.676 135 A CB -0.231 18.517 19.000 -0.420 0.000 0.818 135 A HN 0.307 nan 8.150 nan 0.000 0.453 136 F N -0.919 119.030 119.950 -0.003 0.000 2.490 136 F HA 0.350 4.877 4.527 0.001 0.000 0.280 136 F C 0.641 176.440 175.800 -0.002 0.000 1.030 136 F CA -1.075 56.924 58.000 -0.002 0.000 1.367 136 F CB -0.675 38.324 39.000 -0.002 0.000 1.131 136 F HN -0.062 nan 8.300 nan 0.000 0.632 137 L N 1.586 122.920 121.223 0.185 0.000 2.453 137 L HA 0.182 4.523 4.340 0.001 0.000 0.261 137 L C 0.066 176.974 176.870 0.063 0.000 1.179 137 L CA -0.405 54.496 54.840 0.102 0.000 0.813 137 L CB 0.030 42.131 42.059 0.071 0.000 1.110 137 L HN 0.201 nan 8.230 nan 0.000 0.466 138 D N 0.144 120.571 120.400 0.045 0.000 2.437 138 D HA 0.275 4.915 4.640 0.001 0.000 0.259 138 D C 1.112 177.424 176.300 0.021 0.000 1.118 138 D CA -0.699 53.319 54.000 0.030 0.000 1.017 138 D CB 0.467 41.282 40.800 0.024 0.000 1.120 138 D HN 0.140 nan 8.370 nan 0.000 0.541 139 V N 0.372 120.294 119.914 0.014 0.000 2.250 139 V HA -0.326 3.794 4.120 0.001 0.000 0.250 139 V C 2.357 178.457 176.094 0.010 0.000 1.060 139 V CA 2.826 65.131 62.300 0.009 0.000 1.030 139 V CB -1.365 30.461 31.823 0.005 0.000 0.643 139 V HN 0.759 nan 8.190 nan 0.000 0.445 140 T N 0.226 114.787 114.554 0.011 0.000 2.759 140 T HA -0.135 4.216 4.350 0.001 0.000 0.269 140 T C 1.887 176.595 174.700 0.013 0.000 1.042 140 T CA 1.496 63.603 62.100 0.011 0.000 1.140 140 T CB -0.822 68.053 68.868 0.011 0.000 0.864 140 T HN 0.653 nan 8.240 nan 0.000 0.455 141 G N 2.130 110.940 108.800 0.018 0.000 2.639 141 G HA2 -0.273 3.688 3.960 0.001 0.000 0.216 141 G HA3 -0.273 3.688 3.960 0.001 0.000 0.216 141 G C 1.616 176.528 174.900 0.020 0.000 1.267 141 G CA 0.734 45.848 45.100 0.023 0.000 0.801 141 G HN 0.454 nan 8.290 nan 0.000 0.592 142 R N 0.115 120.626 120.500 0.018 0.000 2.133 142 R HA -0.073 4.268 4.340 0.001 0.000 0.247 142 R C 2.594 178.898 176.300 0.005 0.000 1.151 142 R CA 1.446 57.552 56.100 0.010 0.000 0.971 142 R CB -0.520 29.782 30.300 0.002 0.000 0.866 142 R HN 0.429 nan 8.270 nan 0.000 0.447 143 I N 0.555 121.129 120.570 0.006 0.000 2.353 143 I HA -0.189 3.982 4.170 0.001 0.000 0.248 143 I C 2.641 178.762 176.117 0.006 0.000 1.119 143 I CA 0.946 62.248 61.300 0.004 0.000 1.417 143 I CB -0.399 37.604 38.000 0.004 0.000 1.078 143 I HN 0.190 nan 8.210 nan 0.000 0.421 144 A N 0.289 123.115 122.820 0.009 0.000 1.877 144 A HA -0.288 4.033 4.320 0.001 0.000 0.216 144 A C 2.254 179.844 177.584 0.010 0.000 1.186 144 A CA 1.877 53.920 52.037 0.009 0.000 0.620 144 A CB -0.612 18.396 19.000 0.012 0.000 0.822 144 A HN 0.362 nan 8.150 nan 0.000 0.443 145 Q N -0.594 119.213 119.800 0.011 0.000 2.050 145 Q HA -0.117 4.224 4.340 0.001 0.000 0.202 145 Q C 2.152 178.157 176.000 0.009 0.000 0.980 145 Q CA 2.485 58.295 55.803 0.012 0.000 0.840 145 Q CB -0.780 27.967 28.738 0.014 0.000 0.898 145 Q HN 0.615 nan 8.270 nan 0.000 0.424 146 T N 0.635 115.192 114.554 0.006 0.000 2.665 146 T HA -0.180 4.171 4.350 0.001 0.000 0.268 146 T C 1.464 176.172 174.700 0.013 0.000 1.035 146 T CA 1.347 63.451 62.100 0.006 0.000 1.151 146 T CB -0.311 68.559 68.868 0.003 0.000 0.862 146 T HN 0.114 nan 8.240 nan 0.000 0.438 147 L N 0.190 121.419 121.223 0.010 0.000 2.093 147 L HA 0.042 4.383 4.340 0.001 0.000 0.208 147 L C 2.144 179.017 176.870 0.005 0.000 1.085 147 L CA 1.156 56.001 54.840 0.007 0.000 0.755 147 L CB -1.013 41.047 42.059 0.001 0.000 0.904 147 L HN 0.191 nan 8.230 nan 0.000 0.435 148 L N -0.486 120.742 121.223 0.007 0.000 1.994 148 L HA -0.202 4.139 4.340 0.001 0.000 0.208 148 L C 2.315 179.192 176.870 0.011 0.000 1.071 148 L CA 1.481 56.325 54.840 0.007 0.000 0.745 148 L CB -1.195 40.870 42.059 0.010 0.000 0.892 148 L HN 0.333 nan 8.230 nan 0.000 0.431 149 N N -0.244 118.464 118.700 0.014 0.000 2.025 149 N HA -0.166 4.574 4.740 0.001 0.000 0.194 149 N C 1.897 177.424 175.510 0.029 0.000 1.044 149 N CA 1.505 54.567 53.050 0.020 0.000 0.851 149 N CB -0.595 37.903 38.487 0.019 0.000 1.036 149 N HN 0.288 nan 8.380 nan 0.000 0.422 150 L N 0.542 121.787 121.223 0.036 0.000 2.201 150 L HA 0.003 4.343 4.340 0.001 0.000 0.212 150 L C 2.387 179.270 176.870 0.022 0.000 1.105 150 L CA 0.807 55.675 54.840 0.048 0.000 0.775 150 L CB -0.595 41.500 42.059 0.060 0.000 0.913 150 L HN 0.099 nan 8.230 nan 0.000 0.440 151 A N 0.758 123.585 122.820 0.011 0.000 1.933 151 A HA -0.249 4.071 4.320 0.001 0.000 0.218 151 A C 2.399 179.985 177.584 0.003 0.000 1.175 151 A CA 1.980 54.016 52.037 -0.002 0.000 0.628 151 A CB -0.372 18.623 19.000 -0.010 0.000 0.814 151 A HN 0.356 nan 8.150 nan 0.000 0.444 152 K N -0.389 120.016 120.400 0.010 0.000 2.366 152 K HA 0.009 4.330 4.320 0.001 0.000 0.198 152 K C 1.065 177.673 176.600 0.014 0.000 1.044 152 K CA 0.041 56.335 56.287 0.011 0.000 0.973 152 K CB -0.030 32.478 32.500 0.014 0.000 0.767 152 K HN 0.544 nan 8.250 nan 0.000 0.475 153 Q N 0.459 120.271 119.800 0.021 0.000 2.651 153 Q HA -0.021 4.320 4.340 0.001 0.000 0.224 153 Q C -1.733 174.270 176.000 0.006 0.000 1.094 153 Q CA -0.716 55.101 55.803 0.023 0.000 1.018 153 Q CB 0.365 29.126 28.738 0.038 0.000 1.292 153 Q HN 0.054 nan 8.270 nan 0.000 0.588 154 P HA -0.114 nan 4.420 nan 0.000 0.220 154 P C -0.263 177.022 177.300 -0.024 0.000 1.148 154 P CA 1.228 64.320 63.100 -0.013 0.000 0.803 154 P CB 0.143 31.833 31.700 -0.016 0.000 0.782 155 D N -0.554 119.825 120.400 -0.036 0.000 3.110 155 D HA 0.294 4.935 4.640 0.001 0.000 0.254 155 D C -0.376 175.900 176.300 -0.039 0.000 1.283 155 D CA -0.433 53.537 54.000 -0.051 0.000 0.944 155 D CB 0.148 40.892 40.800 -0.092 0.000 1.066 155 D HN -0.034 nan 8.370 nan 0.000 0.496 156 A N 1.709 124.515 122.820 -0.023 0.000 2.357 156 A HA 0.501 4.822 4.320 0.001 0.000 0.295 156 A C -0.182 177.398 177.584 -0.005 0.000 1.121 156 A CA -0.849 51.179 52.037 -0.014 0.000 0.742 156 A CB 0.988 19.983 19.000 -0.009 0.000 1.181 156 A HN 0.171 nan 8.150 nan 0.000 0.454 157 M N 1.192 120.792 119.600 0.000 0.000 2.245 157 M HA 0.293 4.773 4.480 0.001 0.000 0.330 157 M C 0.966 177.282 176.300 0.027 0.000 1.098 157 M CA 0.566 55.873 55.300 0.011 0.000 1.172 157 M CB 0.068 32.679 32.600 0.018 0.000 1.467 157 M HN 0.610 nan 8.290 nan 0.000 0.454 158 T N 1.722 116.289 114.554 0.021 0.000 2.904 158 T HA 0.233 4.583 4.350 0.001 0.000 0.290 158 T C -1.023 173.712 174.700 0.058 0.000 1.018 158 T CA -0.227 61.890 62.100 0.029 0.000 1.075 158 T CB 0.170 69.042 68.868 0.006 0.000 0.986 158 T HN 0.559 nan 8.240 nan 0.000 0.523 159 H N 4.148 123.197 119.070 -0.036 0.000 2.806 159 H HA 0.320 4.876 4.556 0.001 0.000 0.367 159 H C -1.880 173.418 175.328 -0.049 0.000 1.136 159 H CA -1.895 54.128 56.048 -0.042 0.000 1.178 159 H CB 2.620 32.348 29.762 -0.056 0.000 1.718 159 H HN 0.426 nan 8.280 nan 0.000 0.540 160 P HA -0.196 nan 4.420 nan 0.000 0.216 160 P C -0.180 177.145 177.300 0.042 0.000 1.167 160 P CA 1.413 64.489 63.100 -0.040 0.000 0.914 160 P CB 0.358 32.008 31.700 -0.083 0.000 0.793 161 D N -0.544 119.917 120.400 0.102 0.000 2.278 161 D HA 0.424 5.065 4.640 0.001 0.000 0.245 161 D C 0.665 176.880 176.300 -0.141 0.000 1.052 161 D CA -0.259 53.676 54.000 -0.108 0.000 0.834 161 D CB 1.992 42.571 40.800 -0.368 0.000 1.194 161 D HN 0.346 nan 8.370 nan 0.000 0.481 162 G N 0.762 109.445 108.800 -0.195 0.000 2.877 162 G HA2 -0.124 3.836 3.960 0.001 0.000 0.279 162 G HA3 -0.124 3.836 3.960 0.001 0.000 0.279 162 G C -0.756 174.102 174.900 -0.070 0.000 1.431 162 G CA -0.435 44.562 45.100 -0.171 0.000 0.883 162 G HN 0.576 nan 8.290 nan 0.000 0.547 163 M N 0.448 120.003 119.600 -0.075 0.000 2.268 163 M HA 0.478 4.959 4.480 0.001 0.000 0.344 163 M C 0.282 176.547 176.300 -0.057 0.000 1.106 163 M CA -0.349 54.932 55.300 -0.032 0.000 1.010 163 M CB 1.807 34.393 32.600 -0.023 0.000 1.649 163 M HN 0.630 nan 8.290 nan 0.000 0.443 164 Q N 3.573 123.366 119.800 -0.012 0.000 2.406 164 Q HA 0.356 4.696 4.340 0.001 0.000 0.242 164 Q C -1.125 174.865 176.000 -0.016 0.000 1.036 164 Q CA -0.466 55.325 55.803 -0.020 0.000 0.904 164 Q CB 0.415 29.190 28.738 0.062 0.000 1.244 164 Q HN 0.513 nan 8.270 nan 0.000 0.478 165 I N 3.671 124.222 120.570 -0.030 0.000 2.532 165 I HA 0.232 4.403 4.170 0.001 0.000 0.292 165 I C 0.038 176.139 176.117 -0.027 0.000 1.014 165 I CA -0.229 61.056 61.300 -0.024 0.000 1.340 165 I CB 1.379 39.367 38.000 -0.020 0.000 1.422 165 I HN 0.531 nan 8.210 nan 0.000 0.528 166 K N 6.739 127.120 120.400 -0.032 0.000 2.394 166 K HA 0.747 5.068 4.320 0.001 0.000 0.260 166 K C -1.458 175.119 176.600 -0.040 0.000 0.967 166 K CA -0.402 55.863 56.287 -0.038 0.000 0.855 166 K CB 1.426 33.899 32.500 -0.044 0.000 1.101 166 K HN 0.650 nan 8.250 nan 0.000 0.433 167 I N 1.797 122.347 120.570 -0.033 0.000 2.897 167 I HA 0.102 4.272 4.170 0.001 0.000 0.299 167 I C -1.199 174.905 176.117 -0.022 0.000 1.527 167 I CA -0.507 60.779 61.300 -0.022 0.000 0.979 167 I CB 2.675 40.675 38.000 0.001 0.000 1.360 167 I HN 0.539 nan 8.210 nan 0.000 0.495 168 T N 5.125 119.670 114.554 -0.015 0.000 2.729 168 T HA 0.277 4.627 4.350 0.001 0.000 0.296 168 T C 1.157 175.854 174.700 -0.006 0.000 0.928 168 T CA -0.179 61.912 62.100 -0.015 0.000 1.045 168 T CB 0.622 69.481 68.868 -0.015 0.000 0.902 168 T HN 0.506 nan 8.240 nan 0.000 0.500 169 R N 2.256 122.750 120.500 -0.010 0.000 2.226 169 R HA -0.188 4.153 4.340 0.001 0.000 0.246 169 R C 2.313 178.609 176.300 -0.006 0.000 1.161 169 R CA 1.389 57.485 56.100 -0.006 0.000 0.997 169 R CB 0.004 30.300 30.300 -0.007 0.000 0.870 169 R HN 0.641 nan 8.270 nan 0.000 0.465 170 Q N 0.287 120.081 119.800 -0.009 0.000 2.123 170 Q HA -0.130 4.210 4.340 0.001 0.000 0.199 170 Q C 1.795 177.791 176.000 -0.007 0.000 0.966 170 Q CA 1.130 56.926 55.803 -0.011 0.000 0.845 170 Q CB 0.235 28.964 28.738 -0.016 0.000 0.907 170 Q HN 0.331 nan 8.270 nan 0.000 0.439 171 E N 0.297 120.499 120.200 0.004 0.000 2.038 171 E HA -0.213 4.138 4.350 0.001 0.000 0.195 171 E C 2.023 178.633 176.600 0.015 0.000 1.000 171 E CA 1.254 57.667 56.400 0.023 0.000 0.803 171 E CB -0.173 29.563 29.700 0.060 0.000 0.750 171 E HN 0.432 nan 8.360 nan 0.000 0.448 172 I N 0.802 121.381 120.570 0.015 0.000 2.194 172 I HA -0.239 3.932 4.170 0.001 0.000 0.246 172 I C 2.572 178.685 176.117 -0.007 0.000 1.093 172 I CA 1.320 62.624 61.300 0.007 0.000 1.355 172 I CB -0.662 37.342 38.000 0.007 0.000 1.046 172 I HN 0.161 nan 8.210 nan 0.000 0.413 173 G N -0.118 108.677 108.800 -0.008 0.000 2.450 173 G HA2 -0.246 3.714 3.960 0.001 0.000 0.220 173 G HA3 -0.246 3.714 3.960 0.001 0.000 0.220 173 G C 1.588 176.475 174.900 -0.021 0.000 1.130 173 G CA 0.526 45.618 45.100 -0.014 0.000 0.760 173 G HN 0.429 nan 8.290 nan 0.000 0.557 174 Q N -0.370 119.415 119.800 -0.025 0.000 2.033 174 Q HA 0.126 4.466 4.340 0.001 0.000 0.196 174 Q C 2.654 178.624 176.000 -0.050 0.000 0.970 174 Q CA 0.632 56.413 55.803 -0.037 0.000 0.828 174 Q CB -0.159 28.556 28.738 -0.039 0.000 0.895 174 Q HN 0.457 nan 8.270 nan 0.000 0.440 175 I N 0.101 120.636 120.570 -0.057 0.000 2.145 175 I HA -0.308 3.862 4.170 0.001 0.000 0.244 175 I C 2.118 178.201 176.117 -0.058 0.000 1.075 175 I CA 1.248 62.501 61.300 -0.079 0.000 1.332 175 I CB -0.244 37.714 38.000 -0.070 0.000 1.033 175 I HN 0.098 nan 8.210 nan 0.000 0.410 176 V N -0.107 119.784 119.914 -0.038 0.000 3.174 176 V HA 0.132 4.253 4.120 0.001 0.000 0.254 176 V C 1.319 177.397 176.094 -0.026 0.000 1.120 176 V CA 1.166 63.449 62.300 -0.029 0.000 1.114 176 V CB 0.177 31.989 31.823 -0.017 0.000 0.756 176 V HN 0.754 nan 8.190 nan 0.000 0.467 177 G N 0.601 109.385 108.800 -0.027 0.000 2.165 177 G HA2 -0.218 3.742 3.960 0.001 0.000 0.226 177 G HA3 -0.218 3.742 3.960 0.001 0.000 0.226 177 G C 0.043 174.933 174.900 -0.017 0.000 1.035 177 G CA 0.118 45.204 45.100 -0.024 0.000 0.744 177 G HN 0.977 nan 8.290 nan 0.000 0.501 178 C N -1.062 118.228 119.300 -0.016 0.000 3.213 178 C HA 0.980 5.440 4.460 0.001 0.000 0.319 178 C C 0.907 175.890 174.990 -0.013 0.000 1.386 178 C CA -0.137 58.874 59.018 -0.012 0.000 1.494 178 C CB 1.435 29.171 27.740 -0.008 0.000 1.905 178 C HN 1.644 nan 8.230 nan 0.000 0.456 179 S N 0.514 116.208 115.700 -0.011 0.000 2.632 179 S HA 0.330 4.801 4.470 0.001 0.000 0.267 179 S C 1.066 175.660 174.600 -0.010 0.000 1.276 179 S CA -0.182 58.011 58.200 -0.011 0.000 0.998 179 S CB 0.667 63.861 63.200 -0.010 0.000 0.953 179 S HN 1.069 nan 8.310 nan 0.000 0.547 180 R N 0.666 121.159 120.500 -0.011 0.000 2.119 180 R HA -0.198 4.142 4.340 0.001 0.000 0.246 180 R C 1.667 177.963 176.300 -0.007 0.000 1.146 180 R CA 2.291 58.385 56.100 -0.010 0.000 0.962 180 R CB -0.500 29.793 30.300 -0.011 0.000 0.863 180 R HN 0.844 nan 8.270 nan 0.000 0.442 181 E N -0.802 119.394 120.200 -0.006 0.000 2.072 181 E HA -0.090 4.260 4.350 0.001 0.000 0.191 181 E C 1.969 178.568 176.600 -0.002 0.000 0.985 181 E CA 1.771 58.169 56.400 -0.004 0.000 0.801 181 E CB -0.284 29.414 29.700 -0.003 0.000 0.750 181 E HN 0.280 nan 8.360 nan 0.000 0.452 182 T N 0.529 115.082 114.554 -0.003 0.000 2.665 182 T HA -0.179 4.172 4.350 0.001 0.000 0.268 182 T C 1.991 176.691 174.700 -0.000 0.000 1.035 182 T CA 1.481 63.581 62.100 -0.001 0.000 1.151 182 T CB -0.412 68.455 68.868 -0.002 0.000 0.862 182 T HN -0.028 nan 8.240 nan 0.000 0.438 183 V N 1.340 121.253 119.914 -0.002 0.000 2.287 183 V HA -0.167 3.953 4.120 0.001 0.000 0.248 183 V C 2.864 178.959 176.094 0.001 0.000 1.053 183 V CA 2.059 64.358 62.300 -0.001 0.000 1.027 183 V CB -1.454 30.368 31.823 -0.002 0.000 0.646 183 V HN 0.620 nan 8.190 nan 0.000 0.447 184 G N -0.426 108.375 108.800 0.000 0.000 2.469 184 G HA2 -0.291 3.669 3.960 0.001 0.000 0.219 184 G HA3 -0.291 3.669 3.960 0.001 0.000 0.219 184 G C 1.753 176.655 174.900 0.004 0.000 1.150 184 G CA 1.069 46.171 45.100 0.002 0.000 0.763 184 G HN 0.440 nan 8.290 nan 0.000 0.561 185 R N -0.296 120.207 120.500 0.004 0.000 2.070 185 R HA 0.022 4.362 4.340 0.001 0.000 0.233 185 R C 2.617 178.920 176.300 0.005 0.000 1.137 185 R CA 1.245 57.347 56.100 0.004 0.000 0.945 185 R CB -0.355 29.947 30.300 0.004 0.000 0.845 185 R HN 0.264 nan 8.270 nan 0.000 0.430 186 I N 0.760 121.333 120.570 0.005 0.000 2.163 186 I HA -0.254 3.917 4.170 0.001 0.000 0.243 186 I C 2.265 178.385 176.117 0.006 0.000 1.085 186 I CA 1.275 62.578 61.300 0.006 0.000 1.347 186 I CB -0.893 37.110 38.000 0.005 0.000 1.044 186 I HN 0.171 nan 8.210 nan 0.000 0.408 187 L N 0.746 121.972 121.223 0.006 0.000 2.079 187 L HA -0.222 4.119 4.340 0.001 0.000 0.210 187 L C 2.585 179.460 176.870 0.009 0.000 1.081 187 L CA 1.828 56.672 54.840 0.006 0.000 0.752 187 L CB -0.671 41.391 42.059 0.005 0.000 0.896 187 L HN 0.166 nan 8.230 nan 0.000 0.433 188 K N -1.230 119.176 120.400 0.009 0.000 1.985 188 K HA -0.221 4.099 4.320 0.001 0.000 0.210 188 K C 2.207 178.813 176.600 0.010 0.000 1.047 188 K CA 1.900 58.193 56.287 0.011 0.000 0.932 188 K CB -0.226 32.279 32.500 0.010 0.000 0.716 188 K HN 0.161 nan 8.250 nan 0.000 0.439 189 M N 0.750 120.355 119.600 0.009 0.000 2.088 189 M HA -0.277 4.204 4.480 0.001 0.000 0.256 189 M C 1.992 178.299 176.300 0.011 0.000 1.071 189 M CA 1.760 57.065 55.300 0.009 0.000 1.097 189 M CB -0.205 32.400 32.600 0.008 0.000 1.315 189 M HN 0.163 nan 8.290 nan 0.000 0.406 190 L N -0.522 120.708 121.223 0.011 0.000 2.127 190 L HA -0.246 4.095 4.340 0.001 0.000 0.211 190 L C 2.359 179.239 176.870 0.017 0.000 1.089 190 L CA 1.601 56.450 54.840 0.014 0.000 0.757 190 L CB -0.575 41.490 42.059 0.011 0.000 0.899 190 L HN 0.409 nan 8.230 nan 0.000 0.434 191 E N -0.210 119.999 120.200 0.015 0.000 2.046 191 E HA -0.211 4.139 4.350 0.001 0.000 0.190 191 E C 1.714 178.326 176.600 0.020 0.000 0.982 191 E CA 1.100 57.511 56.400 0.019 0.000 0.800 191 E CB 0.133 29.842 29.700 0.016 0.000 0.756 191 E HN 0.410 nan 8.360 nan 0.000 0.449 192 D N 0.628 121.037 120.400 0.015 0.000 2.172 192 D HA -0.210 4.431 4.640 0.001 0.000 0.196 192 D C 1.755 178.064 176.300 0.014 0.000 0.999 192 D CA 1.176 55.184 54.000 0.013 0.000 0.856 192 D CB -0.218 40.587 40.800 0.010 0.000 0.934 192 D HN 0.337 nan 8.370 nan 0.000 0.453 193 Q N -0.267 119.543 119.800 0.016 0.000 2.436 193 Q HA -0.006 4.335 4.340 0.001 0.000 0.209 193 Q C -0.129 175.886 176.000 0.025 0.000 0.965 193 Q CA 0.169 55.983 55.803 0.017 0.000 0.910 193 Q CB 0.199 28.947 28.738 0.017 0.000 0.980 193 Q HN 0.229 nan 8.270 nan 0.000 0.491 194 N N -0.992 117.728 118.700 0.034 0.000 2.926 194 N HA -0.172 4.568 4.740 0.001 0.000 0.249 194 N C 0.172 175.733 175.510 0.086 0.000 1.100 194 N CA 0.478 53.562 53.050 0.056 0.000 0.777 194 N CB -1.504 37.010 38.487 0.044 0.000 1.112 194 N HN 0.281 nan 8.380 nan 0.000 0.552 195 L N 0.121 121.380 121.223 0.060 0.000 2.509 195 L HA 0.296 4.637 4.340 0.001 0.000 0.222 195 L C 1.304 178.195 176.870 0.035 0.000 1.123 195 L CA 0.677 55.553 54.840 0.059 0.000 0.856 195 L CB 0.022 42.103 42.059 0.037 0.000 0.985 195 L HN 0.372 nan 8.230 nan 0.000 0.456 196 I N -4.827 115.756 120.570 0.022 0.000 3.229 196 I HA 0.530 4.700 4.170 0.001 0.000 0.313 196 I C -1.176 174.932 176.117 -0.014 0.000 1.317 196 I CA -0.729 60.560 61.300 -0.018 0.000 0.940 196 I CB 2.337 40.325 38.000 -0.021 0.000 1.315 196 I HN -0.191 nan 8.210 nan 0.000 0.484 197 S N 1.515 117.189 115.700 -0.043 0.000 2.575 197 S HA 0.947 5.418 4.470 0.001 0.000 0.278 197 S C -0.787 173.803 174.600 -0.018 0.000 1.139 197 S CA -0.223 57.964 58.200 -0.022 0.000 0.954 197 S CB 1.681 64.864 63.200 -0.029 0.000 1.054 197 S HN 1.427 nan 8.310 nan 0.000 0.483 198 A N 1.649 124.481 122.820 0.021 0.000 2.435 198 A HA 0.915 5.236 4.320 0.001 0.000 0.296 198 A C -0.162 177.506 177.584 0.139 0.000 1.147 198 A CA -0.571 51.493 52.037 0.046 0.000 0.775 198 A CB 1.102 20.119 19.000 0.027 0.000 1.340 198 A HN 1.633 nan 8.150 nan 0.000 0.427 199 H N -0.682 118.380 119.070 -0.014 0.000 5.759 199 H HA 0.129 4.686 4.556 0.001 0.000 0.724 199 H C 0.655 175.979 175.328 -0.007 0.000 1.707 199 H CA 0.781 56.825 56.048 -0.007 0.000 1.363 199 H CB -0.723 29.038 29.762 -0.002 0.000 4.377 199 H HN 2.232 nan 8.280 nan 0.000 0.647 200 G N 1.852 110.573 108.800 -0.130 0.000 3.400 200 G HA2 -0.309 3.651 3.960 0.001 0.000 0.209 200 G HA3 -0.309 3.651 3.960 0.001 0.000 0.209 200 G C -0.116 174.734 174.900 -0.083 0.000 1.411 200 G CA 0.192 45.203 45.100 -0.149 0.000 0.917 200 G HN 0.583 nan 8.290 nan 0.000 0.570 201 K N 1.772 122.131 120.400 -0.068 0.000 2.143 201 K HA 0.771 5.091 4.320 0.001 0.000 0.272 201 K C -0.397 176.195 176.600 -0.013 0.000 1.001 201 K CA -0.180 56.091 56.287 -0.026 0.000 0.915 201 K CB 1.521 34.023 32.500 0.003 0.000 1.047 201 K HN 0.279 nan 8.250 nan 0.000 0.458 202 T N 2.362 116.898 114.554 -0.031 0.000 2.908 202 T HA 0.607 4.958 4.350 0.001 0.000 0.290 202 T C -0.550 174.092 174.700 -0.096 0.000 1.034 202 T CA -0.703 61.370 62.100 -0.046 0.000 1.010 202 T CB 0.780 69.627 68.868 -0.035 0.000 1.068 202 T HN 0.432 nan 8.240 nan 0.000 0.481 203 I N 1.971 122.456 120.570 -0.142 0.000 2.433 203 I HA 0.431 4.602 4.170 0.001 0.000 0.292 203 I C -0.407 175.612 176.117 -0.163 0.000 1.001 203 I CA -0.640 60.517 61.300 -0.238 0.000 1.119 203 I CB 1.864 39.601 38.000 -0.438 0.000 1.289 203 I HN 0.331 nan 8.210 nan 0.000 0.438 204 V N 6.182 126.011 119.914 -0.142 0.000 2.532 204 V HA 0.579 4.700 4.120 0.001 0.000 0.295 204 V C -0.197 175.815 176.094 -0.137 0.000 1.041 204 V CA -0.869 61.372 62.300 -0.097 0.000 0.926 204 V CB 1.641 33.428 31.823 -0.059 0.000 0.992 204 V HN 0.527 nan 8.190 nan 0.000 0.457 205 V N 6.116 125.969 119.914 -0.102 0.000 3.519 205 V HA -0.142 3.979 4.120 0.001 0.000 0.431 205 V C -0.154 175.781 176.094 -0.266 0.000 0.674 205 V CA 0.468 62.700 62.300 -0.114 0.000 1.895 205 V CB -2.211 29.520 31.823 -0.153 0.000 2.350 205 V HN 1.854 nan 8.190 nan 0.000 0.488 206 Y N 0.863 121.153 120.300 -0.016 0.000 3.405 206 Y HA 0.094 4.644 4.550 0.001 0.000 0.387 206 Y C 0.738 176.622 175.900 -0.026 0.000 1.036 206 Y CA 0.946 59.037 58.100 -0.015 0.000 1.308 206 Y CB -0.993 37.466 38.460 -0.002 0.000 0.940 206 Y HN 2.672 nan 8.280 nan 0.000 0.550 207 G N 0.000 108.992 108.800 0.319 0.000 5.446 207 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 207 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 207 G CA 0.000 45.206 45.100 0.176 0.000 0.502 207 G HN 0.000 nan 8.290 nan 0.000 0.925