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 3com_1_A DATA FIRST_RESID 29 DATA SEQUENCE VFDVLEKLGX XXXGSVYKAI HKETGQIVAI KQVPVESDLQ EIIKEISIMQ DATA SEQUENCE QCDSPHVVKY YGSYFKNTDL WIVMEYCGAG SVSDIIRLRN KTLTEDEIAT DATA SEQUENCE ILQSTLKGLE YLHFMRKIHR DIKAGNILLN TEGHAKLADF GVAGQLTDXM DATA SEQUENCE AKRNXVIGTP FWMAPEVIQE IGYNCVADIW SLGITAIEMA EGKPPYADIH DATA SEQUENCE PMRAIFMIPT NPPPTFRKPE LWSDNFTDFV KQCLVKSPEQ RATATQLLQH DATA SEQUENCE PFVRSAKGVS ILRDLINEAM 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 29 V HA 0.000 nan 4.120 nan 0.000 0.244 29 V C 0.000 175.808 176.094 -0.477 0.000 1.182 29 V CA 0.000 62.101 62.300 -0.332 0.000 1.235 29 V CB 0.000 31.594 31.823 -0.382 0.000 1.184 30 F N 2.021 121.981 119.950 0.017 0.000 2.493 30 F HA 0.712 5.238 4.527 -0.001 0.000 0.329 30 F C -0.369 175.452 175.800 0.035 0.000 1.126 30 F CA -0.515 57.518 58.000 0.055 0.000 0.937 30 F CB 1.733 40.791 39.000 0.096 0.000 1.146 30 F HN 0.009 nan 8.300 nan 0.000 0.442 31 D N 3.621 124.136 120.400 0.190 0.000 2.467 31 D HA 0.292 4.932 4.640 -0.001 0.000 0.220 31 D C -0.743 175.591 176.300 0.057 0.000 1.103 31 D CA -0.192 53.863 54.000 0.091 0.000 0.886 31 D CB 0.885 41.709 40.800 0.040 0.000 1.025 31 D HN 0.148 nan 8.370 nan 0.000 0.514 32 V N 5.073 124.997 119.914 0.016 0.000 2.572 32 V HA 0.110 4.230 4.120 -0.001 0.000 0.291 32 V C 1.330 177.387 176.094 -0.061 0.000 1.039 32 V CA -0.042 62.207 62.300 -0.085 0.000 1.055 32 V CB 0.710 32.378 31.823 -0.258 0.000 0.969 32 V HN 0.513 nan 8.190 nan 0.000 0.482 33 L N 2.990 124.189 121.223 -0.040 0.000 2.578 33 L HA 0.520 4.860 4.340 -0.001 0.000 0.193 33 L C 1.169 178.059 176.870 0.033 0.000 1.422 33 L CA 0.229 55.062 54.840 -0.012 0.000 2.947 33 L CB -0.280 41.766 42.059 -0.022 0.000 2.780 33 L HN 0.707 nan 8.230 nan 0.000 1.031 34 E N 0.602 120.835 120.200 0.055 0.000 2.283 34 E HA 0.525 4.874 4.350 -0.001 0.000 0.267 34 E C -0.316 176.379 176.600 0.158 0.000 1.045 34 E CA -0.306 56.149 56.400 0.092 0.000 0.884 34 E CB 0.402 30.131 29.700 0.048 0.000 1.106 34 E HN 0.304 nan 8.360 nan 0.000 0.408 35 K N 1.194 121.668 120.400 0.123 0.000 2.297 35 K HA 0.538 4.858 4.320 -0.001 0.000 0.286 35 K C 0.695 177.237 176.600 -0.096 0.000 1.053 35 K CA -0.035 56.202 56.287 -0.083 0.000 0.940 35 K CB -0.055 32.369 32.500 -0.127 0.000 1.019 35 K HN 0.558 nan 8.250 nan 0.000 0.475 36 L N 0.865 122.003 121.223 -0.142 0.000 2.513 36 L HA 0.357 4.696 4.340 -0.001 0.000 0.222 36 L C 1.185 177.999 176.870 -0.094 0.000 1.096 36 L CA 0.477 55.278 54.840 -0.065 0.000 0.857 36 L CB 0.532 42.591 42.059 0.001 0.000 1.026 36 L HN 0.924 nan 8.230 nan 0.000 0.469 43 S N -1.475 114.196 115.700 -0.048 0.000 2.595 43 S HA 0.797 5.266 4.470 -0.001 0.000 0.281 43 S C -0.941 173.474 174.600 -0.308 0.000 1.117 43 S CA -0.626 57.463 58.200 -0.185 0.000 0.873 43 S CB 1.772 64.822 63.200 -0.250 0.000 1.108 43 S HN 1.251 nan 8.310 nan 0.000 0.477 44 V N 1.838 121.503 119.914 -0.414 0.000 2.483 44 V HA 0.563 4.682 4.120 -0.001 0.000 0.295 44 V C -1.346 174.392 176.094 -0.595 0.000 1.035 44 V CA -0.564 61.524 62.300 -0.354 0.000 0.896 44 V CB 0.401 32.126 31.823 -0.164 0.000 0.986 44 V HN 0.907 nan 8.190 nan 0.000 0.447 45 Y N 1.532 121.753 120.300 -0.131 0.000 2.499 45 Y HA 0.496 5.046 4.550 -0.001 0.000 0.347 45 Y C 0.244 176.071 175.900 -0.121 0.000 0.987 45 Y CA -0.924 57.091 58.100 -0.142 0.000 1.044 45 Y CB 1.845 40.162 38.460 -0.239 0.000 1.245 45 Y HN 0.449 nan 8.280 nan 0.000 0.461 46 K N 1.866 122.296 120.400 0.050 0.000 2.218 46 K HA 0.795 5.115 4.320 -0.001 0.000 0.276 46 K C -1.024 175.520 176.600 -0.095 0.000 1.022 46 K CA -0.106 56.122 56.287 -0.099 0.000 0.946 46 K CB 0.692 33.090 32.500 -0.170 0.000 1.000 46 K HN 0.872 nan 8.250 nan 0.000 0.468 47 A N 3.913 126.652 122.820 -0.135 0.000 2.606 47 A HA 0.571 4.890 4.320 -0.001 0.000 0.293 47 A C -1.471 176.115 177.584 0.002 0.000 1.082 47 A CA -0.846 51.161 52.037 -0.051 0.000 0.685 47 A CB 0.786 19.754 19.000 -0.053 0.000 1.284 47 A HN 0.606 nan 8.150 nan 0.000 0.408 48 I N 1.182 121.804 120.570 0.087 0.000 2.412 48 I HA 0.278 4.447 4.170 -0.001 0.000 0.296 48 I C 0.505 176.792 176.117 0.283 0.000 0.987 48 I CA -0.140 61.234 61.300 0.123 0.000 1.180 48 I CB 1.599 39.628 38.000 0.047 0.000 1.340 48 I HN 0.761 nan 8.210 nan 0.000 0.455 49 H N 6.379 125.539 119.070 0.151 0.000 3.067 49 H HA 0.155 4.711 4.556 -0.001 0.000 0.265 49 H C 0.561 175.847 175.328 -0.070 0.000 1.234 49 H CA -0.137 55.933 56.048 0.037 0.000 1.452 49 H CB 0.692 30.477 29.762 0.038 0.000 1.527 49 H HN 0.597 nan 8.280 nan 0.000 0.486 50 K N 3.013 123.283 120.400 -0.218 0.000 2.362 50 K HA -0.184 4.135 4.320 -0.001 0.000 0.202 50 K C 1.907 178.319 176.600 -0.312 0.000 1.045 50 K CA 1.338 57.494 56.287 -0.218 0.000 0.936 50 K CB 0.193 32.591 32.500 -0.170 0.000 0.747 50 K HN 0.760 nan 8.250 nan 0.000 0.467 51 E N 0.906 120.748 120.200 -0.596 0.000 2.385 51 E HA -0.058 4.291 4.350 -0.001 0.000 0.194 51 E C 1.606 177.999 176.600 -0.344 0.000 1.013 51 E CA 1.224 57.321 56.400 -0.505 0.000 0.866 51 E CB -0.291 29.040 29.700 -0.614 0.000 0.832 51 E HN 0.528 nan 8.360 nan 0.000 0.500 52 T N -6.323 108.056 114.554 -0.292 0.000 2.993 52 T HA 0.427 4.777 4.350 -0.001 0.000 0.260 52 T C 2.009 176.692 174.700 -0.028 0.000 0.939 52 T CA 1.044 63.101 62.100 -0.071 0.000 0.886 52 T CB 0.614 69.529 68.868 0.078 0.000 1.209 52 T HN 1.369 nan 8.240 nan 0.000 0.518 53 G N 1.696 110.476 108.800 -0.032 0.000 2.184 53 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.264 53 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.264 53 G C 0.020 174.942 174.900 0.037 0.000 0.975 53 G CA 0.486 45.586 45.100 -0.000 0.000 0.642 53 G HN 0.983 nan 8.290 nan 0.000 0.536 54 Q N 0.354 120.196 119.800 0.070 0.000 2.337 54 Q HA 0.531 4.870 4.340 -0.001 0.000 0.270 54 Q C 0.443 176.494 176.000 0.084 0.000 1.002 54 Q CA -0.374 55.474 55.803 0.075 0.000 0.888 54 Q CB 0.306 29.079 28.738 0.059 0.000 1.222 54 Q HN 0.434 nan 8.270 nan 0.000 0.400 55 I N 4.668 125.276 120.570 0.062 0.000 2.474 55 I HA 0.253 4.423 4.170 -0.001 0.000 0.287 55 I C -0.130 176.033 176.117 0.077 0.000 1.048 55 I CA -0.218 61.080 61.300 -0.003 0.000 1.383 55 I CB 1.104 39.022 38.000 -0.136 0.000 1.412 55 I HN 0.570 nan 8.210 nan 0.000 0.531 56 V N 2.745 122.679 119.914 0.034 0.000 3.141 56 V HA 0.965 5.084 4.120 -0.001 0.000 0.312 56 V C -0.495 175.634 176.094 0.058 0.000 1.157 56 V CA -0.931 61.449 62.300 0.133 0.000 1.041 56 V CB 1.741 33.634 31.823 0.116 0.000 1.071 56 V HN 0.787 nan 8.190 nan 0.000 0.441 57 A N 2.423 125.331 122.820 0.146 0.000 2.317 57 A HA 0.902 5.221 4.320 -0.001 0.000 0.327 57 A C -0.544 177.034 177.584 -0.010 0.000 1.178 57 A CA -0.706 51.389 52.037 0.097 0.000 0.817 57 A CB 0.558 19.663 19.000 0.176 0.000 1.189 57 A HN 0.930 nan 8.150 nan 0.000 0.489 58 I N 2.265 122.793 120.570 -0.069 0.000 2.411 58 I HA 0.295 4.464 4.170 -0.001 0.000 0.284 58 I C 0.039 176.109 176.117 -0.078 0.000 1.012 58 I CA -0.481 60.738 61.300 -0.136 0.000 1.119 58 I CB 1.741 39.533 38.000 -0.346 0.000 1.261 58 I HN 0.681 nan 8.210 nan 0.000 0.448 59 K N 5.408 125.790 120.400 -0.029 0.000 2.276 59 K HA 0.490 4.809 4.320 -0.001 0.000 0.285 59 K C -0.157 176.448 176.600 0.008 0.000 1.062 59 K CA -0.152 56.128 56.287 -0.012 0.000 0.918 59 K CB 1.068 33.582 32.500 0.022 0.000 1.055 59 K HN 0.723 nan 8.250 nan 0.000 0.477 60 Q N 2.739 122.541 119.800 0.004 0.000 2.303 60 Q HA 0.464 4.803 4.340 -0.001 0.000 0.257 60 Q C -0.725 175.354 176.000 0.132 0.000 0.941 60 Q CA -0.808 55.041 55.803 0.077 0.000 0.931 60 Q CB 1.113 29.888 28.738 0.061 0.000 1.215 60 Q HN 0.595 nan 8.270 nan 0.000 0.437 61 V N 0.226 120.253 119.914 0.188 0.000 2.638 61 V HA 0.798 4.918 4.120 -0.001 0.000 0.306 61 V C -2.847 173.358 176.094 0.185 0.000 1.052 61 V CA -2.950 59.442 62.300 0.154 0.000 0.885 61 V CB 1.907 33.803 31.823 0.122 0.000 0.999 61 V HN 0.766 nan 8.190 nan 0.000 0.424 62 P HA 0.161 nan 4.420 nan 0.000 0.268 62 P C 1.047 178.429 177.300 0.136 0.000 1.204 62 P CA 0.173 63.358 63.100 0.143 0.000 0.768 62 P CB 1.635 33.398 31.700 0.105 0.000 0.842 63 V N 3.069 123.072 119.914 0.149 0.000 2.332 63 V HA -0.205 3.915 4.120 -0.001 0.000 0.248 63 V C 1.794 177.943 176.094 0.092 0.000 1.055 63 V CA 1.787 64.174 62.300 0.144 0.000 1.038 63 V CB -1.057 30.846 31.823 0.134 0.000 0.651 63 V HN 0.654 nan 8.190 nan 0.000 0.450 64 E N 0.825 121.066 120.200 0.068 0.000 2.705 64 E HA 0.069 4.418 4.350 -0.001 0.000 0.272 64 E C 0.354 176.984 176.600 0.050 0.000 1.528 64 E CA -0.039 56.391 56.400 0.049 0.000 1.750 64 E CB -0.125 29.595 29.700 0.035 0.000 1.439 64 E HN 0.731 nan 8.360 nan 0.000 0.449 65 S N -0.596 115.139 115.700 0.059 0.000 2.745 65 S HA 0.263 4.732 4.470 -0.001 0.000 0.306 65 S C -0.448 174.179 174.600 0.046 0.000 1.137 65 S CA -1.100 57.131 58.200 0.050 0.000 0.900 65 S CB 1.669 64.903 63.200 0.056 0.000 1.176 65 S HN 0.042 nan 8.310 nan 0.000 0.520 66 D N 0.494 120.916 120.400 0.037 0.000 2.338 66 D HA 0.264 4.904 4.640 -0.001 0.000 0.255 66 D C 0.303 176.623 176.300 0.033 0.000 1.237 66 D CA -0.158 53.861 54.000 0.031 0.000 0.883 66 D CB -0.013 40.801 40.800 0.024 0.000 1.087 66 D HN 0.541 nan 8.370 nan 0.000 0.485 67 L N 3.325 124.570 121.223 0.036 0.000 2.667 67 L HA 0.115 4.455 4.340 -0.001 0.000 0.232 67 L C 2.164 179.047 176.870 0.021 0.000 1.138 67 L CA -0.184 54.678 54.840 0.036 0.000 0.921 67 L CB -0.013 42.076 42.059 0.051 0.000 1.180 67 L HN 0.488 nan 8.230 nan 0.000 0.487 68 Q N 1.131 120.940 119.800 0.016 0.000 2.062 68 Q HA -0.279 4.061 4.340 -0.001 0.000 0.209 68 Q C 1.665 177.665 176.000 0.000 0.000 0.996 68 Q CA 2.253 58.060 55.803 0.007 0.000 0.859 68 Q CB 0.144 28.887 28.738 0.007 0.000 0.920 68 Q HN 0.573 nan 8.270 nan 0.000 0.415 69 E N -0.433 119.768 120.200 0.002 0.000 2.170 69 E HA -0.089 4.261 4.350 -0.001 0.000 0.191 69 E C 2.034 178.631 176.600 -0.005 0.000 0.981 69 E CA 0.530 56.928 56.400 -0.003 0.000 0.830 69 E CB 0.047 29.745 29.700 -0.004 0.000 0.775 69 E HN 0.370 nan 8.360 nan 0.000 0.470 70 I N 1.166 121.736 120.570 0.001 0.000 2.163 70 I HA -0.302 3.867 4.170 -0.001 0.000 0.243 70 I C 2.267 178.364 176.117 -0.034 0.000 1.085 70 I CA 1.235 62.533 61.300 -0.003 0.000 1.347 70 I CB -0.154 37.857 38.000 0.019 0.000 1.044 70 I HN 0.078 nan 8.210 nan 0.000 0.408 71 I N 0.438 120.991 120.570 -0.027 0.000 2.163 71 I HA -0.333 3.836 4.170 -0.001 0.000 0.243 71 I C 2.555 178.633 176.117 -0.065 0.000 1.085 71 I CA 1.549 62.820 61.300 -0.048 0.000 1.347 71 I CB -0.293 37.693 38.000 -0.023 0.000 1.044 71 I HN 0.176 nan 8.210 nan 0.000 0.408 72 K N 1.166 121.542 120.400 -0.041 0.000 2.025 72 K HA -0.231 4.089 4.320 -0.001 0.000 0.207 72 K C 2.065 178.638 176.600 -0.045 0.000 1.049 72 K CA 1.634 57.898 56.287 -0.038 0.000 0.933 72 K CB -0.232 32.258 32.500 -0.017 0.000 0.714 72 K HN 0.243 nan 8.250 nan 0.000 0.438 73 E N 0.229 120.413 120.200 -0.027 0.000 2.070 73 E HA -0.228 4.121 4.350 -0.001 0.000 0.197 73 E C 1.904 178.435 176.600 -0.115 0.000 1.004 73 E CA 1.894 58.293 56.400 -0.001 0.000 0.805 73 E CB -0.116 29.600 29.700 0.027 0.000 0.744 73 E HN 0.451 nan 8.360 nan 0.000 0.451 74 I N 0.484 120.931 120.570 -0.204 0.000 2.406 74 I HA -0.218 3.952 4.170 -0.001 0.000 0.249 74 I C 2.705 178.587 176.117 -0.391 0.000 1.122 74 I CA 0.993 62.030 61.300 -0.439 0.000 1.431 74 I CB -0.249 37.389 38.000 -0.603 0.000 1.087 74 I HN 0.167 nan 8.210 nan 0.000 0.424 75 S N 1.366 116.921 115.700 -0.242 0.000 2.400 75 S HA -0.166 4.304 4.470 -0.001 0.000 0.232 75 S C 2.022 176.526 174.600 -0.161 0.000 1.025 75 S CA 1.043 59.139 58.200 -0.173 0.000 0.993 75 S CB -0.373 62.761 63.200 -0.110 0.000 0.808 75 S HN 0.305 nan 8.310 nan 0.000 0.478 76 I N 1.345 121.812 120.570 -0.172 0.000 2.277 76 I HA -0.037 4.133 4.170 -0.001 0.000 0.243 76 I C 2.668 178.595 176.117 -0.316 0.000 1.094 76 I CA 1.205 62.381 61.300 -0.207 0.000 1.393 76 I CB -1.152 36.746 38.000 -0.170 0.000 1.078 76 I HN 0.402 nan 8.210 nan 0.000 0.417 77 M N 0.119 119.491 119.600 -0.380 0.000 2.159 77 M HA -0.252 4.228 4.480 -0.001 0.000 0.263 77 M C 2.279 178.483 176.300 -0.159 0.000 1.063 77 M CA 1.696 56.794 55.300 -0.336 0.000 1.110 77 M CB -0.515 31.939 32.600 -0.243 0.000 1.374 77 M HN 0.163 nan 8.290 nan 0.000 0.411 78 Q N 1.105 120.817 119.800 -0.147 0.000 2.124 78 Q HA -0.186 4.153 4.340 -0.001 0.000 0.202 78 Q C 1.585 177.575 176.000 -0.017 0.000 0.977 78 Q CA 1.786 57.572 55.803 -0.029 0.000 0.850 78 Q CB -0.204 28.498 28.738 -0.060 0.000 0.901 78 Q HN 0.553 nan 8.270 nan 0.000 0.429 79 Q N -1.335 118.433 119.800 -0.052 0.000 2.472 79 Q HA 0.102 4.442 4.340 -0.001 0.000 0.208 79 Q C -0.231 175.793 176.000 0.040 0.000 0.958 79 Q CA 0.021 55.816 55.803 -0.013 0.000 0.932 79 Q CB 0.394 29.110 28.738 -0.037 0.000 1.007 79 Q HN 0.259 nan 8.270 nan 0.000 0.508 80 C N 1.012 120.326 119.300 0.023 0.000 2.358 80 C HA 0.369 4.828 4.460 -0.001 0.000 0.342 80 C C 0.069 175.097 174.990 0.062 0.000 1.234 80 C CA -0.898 58.201 59.018 0.135 0.000 1.969 80 C CB 0.966 28.734 27.740 0.047 0.000 2.346 80 C HN 0.247 nan 8.230 nan 0.000 0.525 81 D N 1.552 121.984 120.400 0.053 0.000 2.405 81 D HA 0.357 4.996 4.640 -0.001 0.000 0.264 81 D C -0.895 175.194 176.300 -0.351 0.000 1.240 81 D CA 0.372 54.319 54.000 -0.089 0.000 0.893 81 D CB 0.824 41.632 40.800 0.013 0.000 1.198 81 D HN 0.540 nan 8.370 nan 0.000 0.514 82 S N 2.573 118.028 115.700 -0.408 0.000 2.546 82 S HA 0.510 4.979 4.470 -0.001 0.000 0.272 82 S C -2.222 172.171 174.600 -0.345 0.000 1.140 82 S CA -1.204 56.680 58.200 -0.527 0.000 0.920 82 S CB 1.856 64.548 63.200 -0.846 0.000 1.083 82 S HN 0.117 nan 8.310 nan 0.000 0.476 83 P HA 0.001 nan 4.420 nan 0.000 0.234 83 P C 0.314 177.293 177.300 -0.534 0.000 1.167 83 P CA 0.834 63.651 63.100 -0.472 0.000 0.763 83 P CB -0.190 31.169 31.700 -0.568 0.000 0.835 84 H N -1.535 117.477 119.070 -0.097 0.000 2.652 84 H HA 0.286 4.841 4.556 -0.001 0.000 0.274 84 H C 0.247 175.590 175.328 0.026 0.000 1.021 84 H CA -0.057 55.975 56.048 -0.026 0.000 1.187 84 H CB 0.839 30.595 29.762 -0.010 0.000 1.505 84 H HN -0.019 nan 8.280 nan 0.000 0.530 85 V N 1.943 121.891 119.914 0.055 0.000 2.540 85 V HA 0.133 4.253 4.120 -0.001 0.000 0.302 85 V C 0.586 176.705 176.094 0.043 0.000 1.035 85 V CA -1.000 61.371 62.300 0.118 0.000 0.873 85 V CB 2.748 34.629 31.823 0.096 0.000 0.992 85 V HN -0.089 nan 8.190 nan 0.000 0.428 86 V N 4.960 124.938 119.914 0.107 0.000 2.644 86 V HA -0.019 4.100 4.120 -0.001 0.000 0.305 86 V C 0.690 176.752 176.094 -0.053 0.000 1.053 86 V CA 0.361 62.682 62.300 0.035 0.000 1.186 86 V CB 0.008 31.884 31.823 0.089 0.000 0.895 86 V HN 0.803 nan 8.190 nan 0.000 0.490 87 K N 3.975 124.282 120.400 -0.156 0.000 2.144 87 K HA 0.361 4.681 4.320 -0.001 0.000 0.270 87 K C -0.737 175.619 176.600 -0.406 0.000 1.005 87 K CA -0.519 55.599 56.287 -0.281 0.000 0.932 87 K CB 1.179 33.467 32.500 -0.353 0.000 1.021 87 K HN 0.648 nan 8.250 nan 0.000 0.462 88 Y N 1.823 121.879 120.300 -0.406 0.000 2.330 88 Y HA 0.137 4.687 4.550 -0.001 0.000 0.336 88 Y C -0.296 175.426 175.900 -0.296 0.000 1.036 88 Y CA -0.217 57.687 58.100 -0.326 0.000 1.125 88 Y CB 0.596 38.960 38.460 -0.160 0.000 1.194 88 Y HN 0.629 nan 8.280 nan 0.000 0.469 89 Y N 3.496 123.444 120.300 -0.588 0.000 2.535 89 Y HA 0.487 5.037 4.550 -0.001 0.000 0.266 89 Y C 1.242 176.760 175.900 -0.636 0.000 1.088 89 Y CA 0.045 57.873 58.100 -0.452 0.000 1.285 89 Y CB 1.223 39.553 38.460 -0.216 0.000 1.166 89 Y HN 0.828 nan 8.280 nan 0.000 0.525 90 G N -0.517 107.722 108.800 -0.935 0.000 2.359 90 G HA2 0.316 4.276 3.960 -0.001 0.000 0.293 90 G HA3 0.316 4.276 3.960 -0.001 0.000 0.293 90 G C -1.583 173.142 174.900 -0.292 0.000 1.300 90 G CA -0.817 43.897 45.100 -0.643 0.000 0.888 90 G HN -0.134 nan 8.290 nan 0.000 0.541 91 S N -1.084 114.513 115.700 -0.173 0.000 2.569 91 S HA 0.869 5.339 4.470 -0.001 0.000 0.280 91 S C -1.720 172.688 174.600 -0.320 0.000 1.111 91 S CA -0.482 57.690 58.200 -0.047 0.000 0.887 91 S CB 1.706 64.912 63.200 0.010 0.000 1.095 91 S HN 0.591 nan 8.310 nan 0.000 0.476 92 Y N 0.082 120.369 120.300 -0.022 0.000 2.524 92 Y HA 0.525 5.075 4.550 -0.001 0.000 0.347 92 Y C -0.677 175.106 175.900 -0.194 0.000 1.005 92 Y CA -1.023 57.012 58.100 -0.108 0.000 1.025 92 Y CB 0.996 39.440 38.460 -0.028 0.000 1.275 92 Y HN 0.596 nan 8.280 nan 0.000 0.460 93 F N 1.699 121.713 119.950 0.107 0.000 2.399 93 F HA 0.634 5.161 4.527 -0.001 0.000 0.342 93 F C 0.373 176.087 175.800 -0.145 0.000 1.106 93 F CA -0.326 57.676 58.000 0.005 0.000 1.196 93 F CB 0.849 39.854 39.000 0.009 0.000 1.163 93 F HN 0.468 nan 8.300 nan 0.000 0.547 94 K N 1.859 122.248 120.400 -0.018 0.000 2.656 94 K HA 0.347 4.666 4.320 -0.001 0.000 0.253 94 K C -0.440 176.113 176.600 -0.078 0.000 1.002 94 K CA -1.036 55.109 56.287 -0.236 0.000 0.880 94 K CB 0.280 32.282 32.500 -0.831 0.000 1.232 94 K HN 0.751 nan 8.250 nan 0.000 0.456 95 N N 1.531 120.207 118.700 -0.041 0.000 2.688 95 N HA -0.206 4.533 4.740 -0.001 0.000 0.258 95 N C 0.481 176.010 175.510 0.032 0.000 1.016 95 N CA 1.529 54.577 53.050 -0.003 0.000 0.747 95 N CB -1.100 37.394 38.487 0.013 0.000 0.895 95 N HN 1.128 nan 8.380 nan 0.000 0.543 96 T N -2.840 111.725 114.554 0.018 0.000 7.578 96 T HA -0.249 4.101 4.350 -0.001 0.000 0.299 96 T C -0.396 174.374 174.700 0.117 0.000 2.097 96 T CA 1.714 63.835 62.100 0.035 0.000 3.248 96 T CB -0.510 68.370 68.868 0.020 0.000 2.014 96 T HN 0.590 nan 8.240 nan 0.000 1.198 97 D N 0.293 120.795 120.400 0.170 0.000 2.217 97 D HA 0.566 5.205 4.640 -0.001 0.000 0.248 97 D C -0.153 176.354 176.300 0.346 0.000 1.008 97 D CA -0.489 53.673 54.000 0.271 0.000 0.914 97 D CB 1.527 42.553 40.800 0.376 0.000 1.182 97 D HN 0.283 nan 8.370 nan 0.000 0.451 98 L N 2.358 123.806 121.223 0.374 0.000 2.272 98 L HA 0.389 4.728 4.340 -0.001 0.000 0.289 98 L C -1.499 175.660 176.870 0.482 0.000 1.032 98 L CA -0.547 54.503 54.840 0.350 0.000 0.810 98 L CB 0.624 42.835 42.059 0.252 0.000 1.205 98 L HN 0.219 nan 8.230 nan 0.000 0.422 99 W N 6.823 128.205 121.300 0.136 0.000 2.314 99 W HA 0.514 5.174 4.660 -0.001 0.000 0.310 99 W C -0.617 175.978 176.519 0.127 0.000 1.075 99 W CA -0.982 56.439 57.345 0.125 0.000 1.253 99 W CB 0.776 30.306 29.460 0.117 0.000 1.238 99 W HN 0.305 nan 8.180 nan 0.000 0.440 100 I N 4.063 124.794 120.570 0.269 0.000 2.339 100 I HA 0.254 4.423 4.170 -0.001 0.000 0.290 100 I C -0.134 176.064 176.117 0.135 0.000 0.994 100 I CA -0.797 60.641 61.300 0.229 0.000 1.191 100 I CB 1.005 39.135 38.000 0.217 0.000 1.343 100 I HN -0.110 nan 8.210 nan 0.000 0.458 101 V N 7.559 127.523 119.914 0.083 0.000 2.383 101 V HA 0.520 4.640 4.120 -0.001 0.000 0.275 101 V C 0.196 176.297 176.094 0.011 0.000 1.036 101 V CA -0.298 62.003 62.300 0.003 0.000 0.889 101 V CB 1.119 32.934 31.823 -0.013 0.000 0.985 101 V HN 0.686 nan 8.190 nan 0.000 0.459 102 M N 2.268 121.897 119.600 0.049 0.000 2.631 102 M HA 0.441 4.921 4.480 -0.001 0.000 0.288 102 M C -0.218 176.087 176.300 0.008 0.000 1.260 102 M CA -0.661 54.593 55.300 -0.077 0.000 0.842 102 M CB 2.607 35.210 32.600 0.005 0.000 1.743 102 M HN 0.682 nan 8.290 nan 0.000 0.461 103 E N 1.165 121.248 120.200 -0.195 0.000 2.568 103 E HA -0.110 4.239 4.350 -0.001 0.000 0.262 103 E C -1.672 175.030 176.600 0.170 0.000 0.961 103 E CA 0.344 56.788 56.400 0.072 0.000 0.945 103 E CB 0.568 30.239 29.700 -0.048 0.000 0.924 103 E HN 0.444 nan 8.360 nan 0.000 0.467 104 Y N 4.863 125.231 120.300 0.112 0.000 2.350 104 Y HA 0.279 4.828 4.550 -0.001 0.000 0.340 104 Y C -0.898 175.035 175.900 0.055 0.000 1.006 104 Y CA -1.036 57.106 58.100 0.070 0.000 1.166 104 Y CB 0.719 39.223 38.460 0.073 0.000 1.168 104 Y HN 0.447 nan 8.280 nan 0.000 0.502 105 C N 6.795 125.785 119.300 -0.518 0.000 2.242 105 C HA 0.300 4.759 4.460 -0.001 0.000 0.317 105 C C 1.706 176.262 174.990 -0.724 0.000 1.087 105 C CA -0.198 58.529 59.018 -0.484 0.000 1.535 105 C CB -0.244 27.372 27.740 -0.205 0.000 1.893 105 C HN 1.189 nan 8.230 nan 0.000 0.426 106 G N 2.129 110.398 108.800 -0.883 0.000 2.469 106 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.220 106 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.220 106 G C 1.596 176.367 174.900 -0.214 0.000 1.136 106 G CA 1.171 45.915 45.100 -0.593 0.000 0.759 106 G HN 0.805 nan 8.290 nan 0.000 0.562 107 A N -0.360 122.363 122.820 -0.162 0.000 2.169 107 A HA 0.510 4.829 4.320 -0.001 0.000 0.212 107 A C 1.670 179.208 177.584 -0.076 0.000 1.153 107 A CA 1.392 53.378 52.037 -0.085 0.000 0.756 107 A CB -0.566 18.395 19.000 -0.064 0.000 0.813 107 A HN 1.817 nan 8.150 nan 0.000 0.471 108 G N -0.597 108.139 108.800 -0.107 0.000 2.741 108 G HA2 -0.020 3.940 3.960 -0.001 0.000 0.222 108 G HA3 -0.020 3.940 3.960 -0.001 0.000 0.222 108 G C 0.210 175.075 174.900 -0.058 0.000 1.364 108 G CA -0.017 45.037 45.100 -0.076 0.000 0.866 108 G HN 1.634 nan 8.290 nan 0.000 0.555 109 S N -1.210 114.463 115.700 -0.045 0.000 2.600 109 S HA 0.462 4.932 4.470 -0.001 0.000 0.265 109 S C 1.572 176.154 174.600 -0.030 0.000 1.325 109 S CA 0.127 58.302 58.200 -0.041 0.000 1.002 109 S CB 1.627 64.801 63.200 -0.044 0.000 0.921 109 S HN 1.615 nan 8.310 nan 0.000 0.554 110 V N 1.352 121.251 119.914 -0.026 0.000 2.594 110 V HA -0.120 3.999 4.120 -0.001 0.000 0.253 110 V C 2.809 178.904 176.094 0.002 0.000 1.069 110 V CA 2.117 64.410 62.300 -0.011 0.000 1.082 110 V CB -1.147 30.672 31.823 -0.006 0.000 0.680 110 V HN 1.015 nan 8.190 nan 0.000 0.469 111 S N -0.334 115.366 115.700 -0.000 0.000 2.371 111 S HA -0.191 4.278 4.470 -0.001 0.000 0.224 111 S C 1.767 176.375 174.600 0.013 0.000 1.029 111 S CA 1.497 59.707 58.200 0.016 0.000 0.978 111 S CB -0.332 62.872 63.200 0.007 0.000 0.833 111 S HN 0.628 nan 8.310 nan 0.000 0.466 112 D N 1.375 121.774 120.400 -0.001 0.000 2.092 112 D HA -0.078 4.562 4.640 -0.001 0.000 0.193 112 D C 1.868 178.169 176.300 0.002 0.000 0.994 112 D CA 1.240 55.239 54.000 -0.001 0.000 0.828 112 D CB -0.503 40.290 40.800 -0.011 0.000 0.963 112 D HN 0.435 nan 8.370 nan 0.000 0.450 113 I N 0.705 121.274 120.570 -0.002 0.000 2.264 113 I HA -0.250 3.920 4.170 -0.001 0.000 0.248 113 I C 2.386 178.508 176.117 0.008 0.000 1.111 113 I CA 0.780 62.079 61.300 -0.001 0.000 1.382 113 I CB -0.090 37.906 38.000 -0.008 0.000 1.060 113 I HN -0.015 nan 8.210 nan 0.000 0.418 114 I N 0.017 120.597 120.570 0.016 0.000 2.252 114 I HA -0.266 3.904 4.170 -0.001 0.000 0.245 114 I C 2.658 178.790 176.117 0.025 0.000 1.102 114 I CA 1.327 62.642 61.300 0.025 0.000 1.385 114 I CB -0.312 37.710 38.000 0.038 0.000 1.064 114 I HN 0.126 nan 8.210 nan 0.000 0.414 115 R N 0.464 120.978 120.500 0.023 0.000 2.066 115 R HA -0.091 4.248 4.340 -0.001 0.000 0.232 115 R C 2.329 178.639 176.300 0.017 0.000 1.131 115 R CA 1.176 57.290 56.100 0.022 0.000 0.955 115 R CB -0.387 29.926 30.300 0.022 0.000 0.851 115 R HN 0.290 nan 8.270 nan 0.000 0.432 116 L N 0.281 121.512 121.223 0.012 0.000 2.012 116 L HA -0.201 4.138 4.340 -0.001 0.000 0.210 116 L C 2.546 179.422 176.870 0.010 0.000 1.073 116 L CA 1.535 56.381 54.840 0.009 0.000 0.748 116 L CB -0.298 41.764 42.059 0.006 0.000 0.891 116 L HN 0.163 nan 8.230 nan 0.000 0.431 117 R N -0.499 120.007 120.500 0.010 0.000 2.236 117 R HA -0.066 4.273 4.340 -0.001 0.000 0.208 117 R C 0.645 176.952 176.300 0.013 0.000 1.036 117 R CA 0.521 56.627 56.100 0.010 0.000 1.001 117 R CB -0.170 30.135 30.300 0.009 0.000 0.896 117 R HN 0.319 nan 8.270 nan 0.000 0.464 118 N N 0.786 119.496 118.700 0.016 0.000 2.741 118 N HA -0.165 4.575 4.740 -0.001 0.000 0.250 118 N C -1.450 174.073 175.510 0.022 0.000 1.115 118 N CA 1.121 54.182 53.050 0.019 0.000 0.724 118 N CB -0.595 37.901 38.487 0.015 0.000 1.090 118 N HN 0.195 nan 8.380 nan 0.000 0.558 119 K N -0.255 120.160 120.400 0.025 0.000 2.422 119 K HA 0.403 4.723 4.320 -0.001 0.000 0.251 119 K C 0.286 176.912 176.600 0.043 0.000 0.933 119 K CA -0.452 55.853 56.287 0.031 0.000 0.798 119 K CB 1.503 34.018 32.500 0.024 0.000 1.238 119 K HN 0.234 nan 8.250 nan 0.000 0.428 120 T N -0.624 113.966 114.554 0.061 0.000 2.726 120 T HA 0.356 4.705 4.350 -0.001 0.000 0.294 120 T C 0.654 175.403 174.700 0.083 0.000 1.013 120 T CA -0.733 61.416 62.100 0.082 0.000 0.996 120 T CB 0.411 69.352 68.868 0.122 0.000 1.016 120 T HN 0.331 nan 8.240 nan 0.000 0.529 121 L N 1.384 122.661 121.223 0.089 0.000 2.379 121 L HA 0.449 4.788 4.340 -0.001 0.000 0.269 121 L C 1.279 178.217 176.870 0.113 0.000 1.084 121 L CA -1.202 53.679 54.840 0.068 0.000 0.802 121 L CB 1.276 43.353 42.059 0.030 0.000 1.175 121 L HN 0.963 nan 8.230 nan 0.000 0.448 122 T N -2.788 111.813 114.554 0.077 0.000 2.828 122 T HA 0.122 4.472 4.350 -0.001 0.000 0.290 122 T C 0.913 175.648 174.700 0.058 0.000 1.019 122 T CA -0.631 61.531 62.100 0.104 0.000 1.031 122 T CB 1.248 70.143 68.868 0.045 0.000 1.001 122 T HN 0.640 nan 8.240 nan 0.000 0.531 123 E N 0.591 120.854 120.200 0.105 0.000 2.070 123 E HA -0.214 4.135 4.350 -0.001 0.000 0.197 123 E C 1.620 178.150 176.600 -0.116 0.000 1.004 123 E CA 1.785 58.180 56.400 -0.008 0.000 0.805 123 E CB -0.121 29.674 29.700 0.158 0.000 0.744 123 E HN 0.669 nan 8.360 nan 0.000 0.451 124 D N 0.417 120.762 120.400 -0.093 0.000 2.117 124 D HA -0.136 4.504 4.640 -0.001 0.000 0.197 124 D C 1.775 177.973 176.300 -0.169 0.000 0.987 124 D CA 1.017 54.923 54.000 -0.156 0.000 0.829 124 D CB -0.201 40.541 40.800 -0.097 0.000 0.961 124 D HN 0.244 nan 8.370 nan 0.000 0.460 125 E N 0.014 120.149 120.200 -0.109 0.000 2.077 125 E HA -0.102 4.247 4.350 -0.001 0.000 0.193 125 E C 2.277 178.806 176.600 -0.119 0.000 0.989 125 E CA 0.516 56.859 56.400 -0.095 0.000 0.800 125 E CB -0.014 29.655 29.700 -0.051 0.000 0.746 125 E HN 0.306 nan 8.360 nan 0.000 0.452 126 I N 0.985 121.476 120.570 -0.133 0.000 2.252 126 I HA -0.241 3.928 4.170 -0.001 0.000 0.245 126 I C 2.523 178.506 176.117 -0.223 0.000 1.102 126 I CA 0.858 62.077 61.300 -0.135 0.000 1.385 126 I CB -0.288 37.616 38.000 -0.159 0.000 1.064 126 I HN 0.087 nan 8.210 nan 0.000 0.414 127 A N 0.523 123.077 122.820 -0.444 0.000 1.908 127 A HA -0.215 4.105 4.320 -0.001 0.000 0.218 127 A C 2.388 179.716 177.584 -0.426 0.000 1.181 127 A CA 2.540 54.114 52.037 -0.771 0.000 0.627 127 A CB -1.135 17.133 19.000 -1.221 0.000 0.818 127 A HN 0.401 nan 8.150 nan 0.000 0.445 128 T N 0.304 114.684 114.554 -0.290 0.000 2.708 128 T HA -0.098 4.252 4.350 -0.001 0.000 0.266 128 T C 1.814 176.436 174.700 -0.130 0.000 1.037 128 T CA 1.566 63.555 62.100 -0.185 0.000 1.146 128 T CB -0.415 68.367 68.868 -0.144 0.000 0.865 128 T HN 0.422 nan 8.240 nan 0.000 0.435 129 I N 0.700 121.202 120.570 -0.113 0.000 2.226 129 I HA -0.105 4.064 4.170 -0.001 0.000 0.245 129 I C 2.218 178.302 176.117 -0.054 0.000 1.100 129 I CA 1.188 62.449 61.300 -0.065 0.000 1.374 129 I CB -0.330 37.642 38.000 -0.047 0.000 1.057 129 I HN 0.186 nan 8.210 nan 0.000 0.413 130 L N -0.022 121.156 121.223 -0.076 0.000 2.217 130 L HA -0.172 4.167 4.340 -0.001 0.000 0.211 130 L C 2.590 179.425 176.870 -0.058 0.000 1.107 130 L CA 0.890 55.707 54.840 -0.040 0.000 0.783 130 L CB -0.551 41.495 42.059 -0.022 0.000 0.919 130 L HN 0.383 nan 8.230 nan 0.000 0.442 131 Q N 0.200 119.930 119.800 -0.116 0.000 2.061 131 Q HA -0.212 4.128 4.340 -0.001 0.000 0.204 131 Q C 2.237 178.179 176.000 -0.097 0.000 0.984 131 Q CA 2.266 58.009 55.803 -0.100 0.000 0.846 131 Q CB 0.097 28.761 28.738 -0.122 0.000 0.902 131 Q HN 0.423 nan 8.270 nan 0.000 0.421 132 S N -0.117 115.535 115.700 -0.079 0.000 2.383 132 S HA -0.104 4.366 4.470 -0.001 0.000 0.227 132 S C 1.928 176.450 174.600 -0.130 0.000 1.026 132 S CA 1.443 59.581 58.200 -0.103 0.000 0.981 132 S CB -0.326 62.914 63.200 0.067 0.000 0.818 132 S HN 0.462 nan 8.310 nan 0.000 0.472 133 T N 2.990 117.514 114.554 -0.050 0.000 2.708 133 T HA 0.047 4.396 4.350 -0.001 0.000 0.266 133 T C 1.763 176.440 174.700 -0.039 0.000 1.037 133 T CA 0.926 63.011 62.100 -0.024 0.000 1.146 133 T CB -0.471 68.395 68.868 -0.003 0.000 0.865 133 T HN 0.231 nan 8.240 nan 0.000 0.435 134 L N 0.490 121.698 121.223 -0.026 0.000 2.079 134 L HA -0.166 4.173 4.340 -0.001 0.000 0.210 134 L C 2.610 179.437 176.870 -0.072 0.000 1.081 134 L CA 1.486 56.318 54.840 -0.013 0.000 0.752 134 L CB -0.425 41.664 42.059 0.051 0.000 0.896 134 L HN 0.247 nan 8.230 nan 0.000 0.433 135 K N -0.387 119.904 120.400 -0.182 0.000 2.097 135 K HA -0.102 4.218 4.320 -0.001 0.000 0.205 135 K C 2.152 178.665 176.600 -0.145 0.000 1.050 135 K CA 1.146 57.271 56.287 -0.270 0.000 0.938 135 K CB -0.477 31.613 32.500 -0.684 0.000 0.718 135 K HN 0.400 nan 8.250 nan 0.000 0.442 136 G N 1.590 110.325 108.800 -0.109 0.000 2.446 136 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.217 136 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.217 136 G C 1.477 176.439 174.900 0.104 0.000 1.168 136 G CA 0.666 45.835 45.100 0.116 0.000 0.771 136 G HN 0.090 nan 8.290 nan 0.000 0.551 137 L N 0.028 121.221 121.223 -0.050 0.000 2.056 137 L HA -0.040 4.300 4.340 -0.001 0.000 0.207 137 L C 2.768 179.406 176.870 -0.388 0.000 1.078 137 L CA 1.486 56.135 54.840 -0.318 0.000 0.749 137 L CB -0.464 41.397 42.059 -0.330 0.000 0.901 137 L HN 0.367 nan 8.230 nan 0.000 0.433 138 E N -0.139 119.998 120.200 -0.106 0.000 2.058 138 E HA -0.306 4.043 4.350 -0.001 0.000 0.194 138 E C 2.211 178.891 176.600 0.134 0.000 0.997 138 E CA 1.682 58.101 56.400 0.031 0.000 0.801 138 E CB -0.221 29.511 29.700 0.054 0.000 0.746 138 E HN 0.451 nan 8.360 nan 0.000 0.450 139 Y N 1.063 121.398 120.300 0.059 0.000 2.114 139 Y HA -0.219 4.331 4.550 -0.001 0.000 0.284 139 Y C 2.067 178.083 175.900 0.193 0.000 1.143 139 Y CA 1.838 60.021 58.100 0.138 0.000 1.135 139 Y CB -0.247 38.288 38.460 0.126 0.000 0.980 139 Y HN 0.022 nan 8.280 nan 0.000 0.499 140 L N -0.671 120.642 121.223 0.151 0.000 2.012 140 L HA -0.302 4.037 4.340 -0.001 0.000 0.210 140 L C 2.449 179.421 176.870 0.171 0.000 1.073 140 L CA 1.980 56.903 54.840 0.139 0.000 0.748 140 L CB -0.876 41.355 42.059 0.287 0.000 0.891 140 L HN 0.411 nan 8.230 nan 0.000 0.431 141 H N -1.647 117.482 119.070 0.098 0.000 2.387 141 H HA -0.220 4.336 4.556 -0.001 0.000 0.299 141 H C 2.117 177.472 175.328 0.045 0.000 1.090 141 H CA 1.358 57.452 56.048 0.077 0.000 1.332 141 H CB -0.035 29.792 29.762 0.107 0.000 1.386 141 H HN 0.285 nan 8.280 nan 0.000 0.516 142 F N 1.060 121.038 119.950 0.046 0.000 2.186 142 F HA -0.168 4.359 4.527 -0.001 0.000 0.299 142 F C 1.888 177.630 175.800 -0.097 0.000 1.090 142 F CA 0.822 58.803 58.000 -0.033 0.000 1.307 142 F CB 0.044 39.005 39.000 -0.065 0.000 1.019 142 F HN 0.022 nan 8.300 nan 0.000 0.489 143 M N 0.372 119.838 119.600 -0.223 0.000 2.659 143 M HA 0.056 4.536 4.480 -0.001 0.000 0.243 143 M C 0.630 176.814 176.300 -0.193 0.000 1.111 143 M CA 0.669 55.788 55.300 -0.302 0.000 1.070 143 M CB -1.169 31.241 32.600 -0.316 0.000 1.525 143 M HN 0.247 nan 8.290 nan 0.000 0.517 144 R N -0.040 120.382 120.500 -0.130 0.000 3.854 144 R HA -0.157 4.183 4.340 -0.001 0.000 0.352 144 R C -0.807 175.481 176.300 -0.020 0.000 1.156 144 R CA 0.702 56.750 56.100 -0.087 0.000 0.917 144 R CB -1.538 28.682 30.300 -0.135 0.000 1.471 144 R HN 0.307 nan 8.270 nan 0.000 0.521 145 K N 0.510 120.942 120.400 0.054 0.000 2.221 145 K HA 0.540 4.860 4.320 -0.001 0.000 0.258 145 K C -0.233 176.498 176.600 0.217 0.000 0.944 145 K CA -0.619 55.736 56.287 0.114 0.000 0.823 145 K CB 1.630 34.207 32.500 0.128 0.000 1.113 145 K HN 0.044 nan 8.250 nan 0.000 0.431 146 I N 2.871 123.552 120.570 0.185 0.000 2.362 146 I HA 0.122 4.291 4.170 -0.001 0.000 0.289 146 I C 1.370 177.640 176.117 0.255 0.000 0.994 146 I CA -0.697 60.742 61.300 0.230 0.000 1.158 146 I CB 1.195 39.303 38.000 0.180 0.000 1.315 146 I HN 0.774 nan 8.210 nan 0.000 0.451 147 H N 7.490 126.681 119.070 0.201 0.000 2.326 147 H HA -0.038 4.518 4.556 -0.001 0.000 0.301 147 H C 1.103 176.447 175.328 0.027 0.000 1.081 147 H CA 2.037 58.138 56.048 0.089 0.000 1.334 147 H CB 0.425 30.180 29.762 -0.012 0.000 1.385 147 H HN 0.669 nan 8.280 nan 0.000 0.504 148 R N -0.943 119.729 120.500 0.287 0.000 3.785 148 R HA -0.175 4.164 4.340 -0.001 0.000 0.476 148 R C -0.316 176.080 176.300 0.160 0.000 0.905 148 R CA 1.277 57.480 56.100 0.172 0.000 1.412 148 R CB -1.624 28.745 30.300 0.115 0.000 2.077 148 R HN 0.338 nan 8.270 nan 0.000 0.504 149 D N 0.404 121.002 120.400 0.330 0.000 2.895 149 D HA 0.217 4.856 4.640 -0.001 0.000 0.350 149 D C -0.296 175.952 176.300 -0.086 0.000 1.389 149 D CA -0.263 53.805 54.000 0.114 0.000 0.812 149 D CB 0.342 41.173 40.800 0.052 0.000 1.164 149 D HN 0.058 nan 8.370 nan 0.000 0.455 150 I N 2.483 122.930 120.570 -0.204 0.000 2.598 150 I HA 0.127 4.296 4.170 -0.001 0.000 0.284 150 I C 0.762 176.678 176.117 -0.335 0.000 1.140 150 I CA 0.596 61.675 61.300 -0.367 0.000 1.420 150 I CB -0.160 37.711 38.000 -0.215 0.000 1.387 150 I HN 0.225 nan 8.210 nan 0.000 0.553 151 K N 4.203 124.358 120.400 -0.410 0.000 2.711 151 K HA 0.537 4.857 4.320 -0.001 0.000 0.294 151 K C -0.144 176.292 176.600 -0.274 0.000 1.037 151 K CA -0.533 55.422 56.287 -0.554 0.000 0.858 151 K CB 0.797 32.483 32.500 -1.357 0.000 1.521 151 K HN 0.218 nan 8.250 nan 0.000 0.386 152 A N 0.687 123.433 122.820 -0.123 0.000 1.972 152 A HA -0.010 4.310 4.320 -0.001 0.000 0.219 152 A C 1.931 179.463 177.584 -0.085 0.000 1.169 152 A CA 2.047 54.057 52.037 -0.045 0.000 0.635 152 A CB -1.206 17.822 19.000 0.047 0.000 0.810 152 A HN 0.846 nan 8.150 nan 0.000 0.446 153 G N -0.855 107.862 108.800 -0.139 0.000 2.559 153 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.216 153 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.216 153 G C 0.933 175.757 174.900 -0.127 0.000 1.126 153 G CA 0.869 45.894 45.100 -0.124 0.000 0.778 153 G HN 0.515 nan 8.290 nan 0.000 0.543 154 N N -0.300 118.305 118.700 -0.159 0.000 2.177 154 N HA 0.231 4.970 4.740 -0.001 0.000 0.218 154 N C -0.257 175.181 175.510 -0.120 0.000 1.182 154 N CA -0.125 52.843 53.050 -0.137 0.000 0.882 154 N CB 0.983 39.369 38.487 -0.168 0.000 1.052 154 N HN 0.226 nan 8.380 nan 0.000 0.519 155 I N 1.654 122.164 120.570 -0.100 0.000 2.339 155 I HA 0.304 4.473 4.170 -0.001 0.000 0.290 155 I C -0.309 175.784 176.117 -0.040 0.000 0.994 155 I CA -0.482 60.781 61.300 -0.063 0.000 1.191 155 I CB 1.383 39.350 38.000 -0.056 0.000 1.343 155 I HN -0.310 nan 8.210 nan 0.000 0.458 156 L N 6.835 128.044 121.223 -0.023 0.000 2.331 156 L HA 0.596 4.936 4.340 -0.001 0.000 0.275 156 L C -0.579 176.275 176.870 -0.027 0.000 1.022 156 L CA -0.775 54.045 54.840 -0.032 0.000 0.812 156 L CB 1.874 43.913 42.059 -0.034 0.000 1.257 156 L HN 0.426 nan 8.230 nan 0.000 0.435 157 L N 2.557 123.752 121.223 -0.046 0.000 2.322 157 L HA 0.397 4.737 4.340 -0.001 0.000 0.281 157 L C -0.209 176.617 176.870 -0.074 0.000 1.014 157 L CA -0.796 54.019 54.840 -0.042 0.000 0.815 157 L CB 1.826 43.858 42.059 -0.045 0.000 1.247 157 L HN 0.681 nan 8.230 nan 0.000 0.421 158 N N -0.269 118.402 118.700 -0.048 0.000 2.379 158 N HA 0.086 4.826 4.740 -0.001 0.000 0.260 158 N C 0.818 176.294 175.510 -0.056 0.000 1.254 158 N CA -0.116 52.891 53.050 -0.072 0.000 0.958 158 N CB 0.434 38.913 38.487 -0.015 0.000 1.208 158 N HN 0.626 nan 8.380 nan 0.000 0.532 159 T N -5.642 108.886 114.554 -0.042 0.000 3.035 159 T HA -0.009 4.341 4.350 -0.001 0.000 0.268 159 T C 1.521 176.207 174.700 -0.023 0.000 1.109 159 T CA 1.381 63.467 62.100 -0.023 0.000 1.119 159 T CB -0.914 67.962 68.868 0.014 0.000 0.900 159 T HN 0.690 nan 8.240 nan 0.000 0.503 160 E N 1.134 121.325 120.200 -0.015 0.000 2.481 160 E HA 0.414 4.764 4.350 -0.001 0.000 0.195 160 E C 1.731 178.220 176.600 -0.185 0.000 1.047 160 E CA 0.628 56.998 56.400 -0.051 0.000 0.867 160 E CB -1.306 28.419 29.700 0.042 0.000 0.858 160 E HN 1.137 nan 8.360 nan 0.000 0.513 161 G N 0.302 109.011 108.800 -0.152 0.000 2.141 161 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.231 161 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.231 161 G C 0.122 174.890 174.900 -0.220 0.000 0.984 161 G CA 0.123 45.112 45.100 -0.185 0.000 0.660 161 G HN 0.600 nan 8.290 nan 0.000 0.525 162 H N 0.736 119.798 119.070 -0.014 0.000 2.620 162 H HA 0.607 5.163 4.556 -0.001 0.000 0.313 162 H C 0.773 176.103 175.328 0.004 0.000 1.075 162 H CA 0.460 56.509 56.048 0.001 0.000 1.397 162 H CB 1.441 31.200 29.762 -0.005 0.000 1.446 162 H HN 0.554 nan 8.280 nan 0.000 0.493 163 A N 3.975 126.881 122.820 0.142 0.000 2.354 163 A HA 0.474 4.793 4.320 -0.001 0.000 0.269 163 A C 0.001 177.653 177.584 0.114 0.000 1.109 163 A CA -0.361 51.728 52.037 0.087 0.000 0.800 163 A CB 0.408 19.441 19.000 0.055 0.000 1.045 163 A HN 0.703 nan 8.150 nan 0.000 0.489 164 K N 1.193 121.638 120.400 0.075 0.000 2.501 164 K HA 0.502 4.821 4.320 -0.001 0.000 0.252 164 K C -1.252 175.401 176.600 0.087 0.000 0.934 164 K CA -0.300 56.042 56.287 0.093 0.000 0.797 164 K CB 2.137 34.675 32.500 0.064 0.000 1.270 164 K HN 0.632 nan 8.250 nan 0.000 0.431 165 L N 2.659 123.966 121.223 0.141 0.000 2.367 165 L HA 0.492 4.831 4.340 -0.001 0.000 0.275 165 L C 0.144 177.139 176.870 0.209 0.000 1.129 165 L CA -0.139 54.774 54.840 0.122 0.000 0.839 165 L CB 0.938 43.114 42.059 0.193 0.000 1.133 165 L HN 0.765 nan 8.230 nan 0.000 0.453 166 A N 1.938 124.799 122.820 0.069 0.000 2.437 166 A HA 0.661 4.981 4.320 -0.001 0.000 0.288 166 A C -0.768 176.765 177.584 -0.084 0.000 1.201 166 A CA -0.494 51.607 52.037 0.107 0.000 0.795 166 A CB 1.021 20.062 19.000 0.070 0.000 1.359 166 A HN 0.733 nan 8.150 nan 0.000 0.435 167 D N -1.295 119.108 120.400 0.005 0.000 3.026 167 D HA -0.134 4.506 4.640 -0.001 0.000 0.248 167 D C -0.471 175.639 176.300 -0.317 0.000 1.100 167 D CA 0.940 54.895 54.000 -0.073 0.000 0.855 167 D CB -1.646 39.114 40.800 -0.066 0.000 1.011 167 D HN 0.430 nan 8.370 nan 0.000 0.423 168 F N -0.374 119.477 119.950 -0.166 0.000 2.693 168 F HA 0.273 4.799 4.527 -0.001 0.000 0.303 168 F C 2.339 178.026 175.800 -0.188 0.000 1.143 168 F CA 0.213 58.049 58.000 -0.273 0.000 1.389 168 F CB 0.441 39.331 39.000 -0.182 0.000 1.060 168 F HN 0.350 nan 8.300 nan 0.000 0.535 169 G N 0.109 108.887 108.800 -0.037 0.000 2.559 169 G HA2 -0.111 3.849 3.960 -0.001 0.000 0.216 169 G HA3 -0.111 3.849 3.960 -0.001 0.000 0.216 169 G C 1.204 176.086 174.900 -0.031 0.000 1.126 169 G CA 1.289 46.376 45.100 -0.022 0.000 0.778 169 G HN 0.370 nan 8.290 nan 0.000 0.543 170 V N -3.454 116.425 119.914 -0.058 0.000 3.070 170 V HA 0.762 4.882 4.120 -0.001 0.000 0.345 170 V C 0.830 176.915 176.094 -0.015 0.000 1.403 170 V CA -0.551 61.733 62.300 -0.028 0.000 1.155 170 V CB -0.284 31.528 31.823 -0.019 0.000 1.140 170 V HN 0.328 nan 8.190 nan 0.000 0.505 171 A N 0.739 123.544 122.820 -0.025 0.000 2.483 171 A HA 0.685 5.005 4.320 -0.001 0.000 0.238 171 A C 0.732 178.347 177.584 0.052 0.000 1.070 171 A CA 0.706 52.760 52.037 0.028 0.000 0.770 171 A CB 0.066 19.138 19.000 0.120 0.000 1.008 171 A HN 1.103 nan 8.150 nan 0.000 0.497 172 G N -0.241 108.604 108.800 0.075 0.000 2.432 172 G HA2 0.531 4.491 3.960 -0.001 0.000 0.331 172 G HA3 0.531 4.491 3.960 -0.001 0.000 0.331 172 G C -0.813 174.105 174.900 0.029 0.000 1.170 172 G CA -0.427 44.700 45.100 0.045 0.000 0.943 172 G HN 0.826 nan 8.290 nan 0.000 0.483 173 Q N 0.793 120.588 119.800 -0.008 0.000 2.327 173 Q HA 0.511 4.850 4.340 -0.001 0.000 0.270 173 Q C -0.725 175.245 176.000 -0.050 0.000 1.022 173 Q CA -0.507 55.282 55.803 -0.024 0.000 0.773 173 Q CB 1.312 30.033 28.738 -0.029 0.000 1.251 173 Q HN 0.454 nan 8.270 nan 0.000 0.457 174 L N 2.987 124.175 121.223 -0.059 0.000 2.395 174 L HA 0.636 4.975 4.340 -0.001 0.000 0.269 174 L C 0.483 177.307 176.870 -0.075 0.000 1.133 174 L CA -0.295 54.499 54.840 -0.077 0.000 0.812 174 L CB 1.062 43.072 42.059 -0.082 0.000 1.125 174 L HN 0.882 nan 8.230 nan 0.000 0.452 175 T N -2.789 111.721 114.554 -0.074 0.000 2.778 175 T HA 0.355 4.705 4.350 -0.001 0.000 0.293 175 T C -0.424 174.237 174.700 -0.064 0.000 1.144 175 T CA -1.035 61.025 62.100 -0.068 0.000 1.010 175 T CB 1.657 70.490 68.868 -0.057 0.000 1.325 175 T HN 0.324 nan 8.240 nan 0.000 0.515 179 A N 2.425 125.197 122.820 -0.080 0.000 2.178 179 A HA 0.325 4.644 4.320 -0.001 0.000 0.211 179 A C 0.545 178.067 177.584 -0.104 0.000 1.157 179 A CA 0.750 52.739 52.037 -0.081 0.000 0.780 179 A CB 0.259 19.221 19.000 -0.063 0.000 0.828 179 A HN 0.507 nan 8.150 nan 0.000 0.476 180 K N 0.110 120.430 120.400 -0.133 0.000 2.426 180 K HA 0.539 4.859 4.320 -0.001 0.000 0.251 180 K C -1.032 175.398 176.600 -0.283 0.000 0.941 180 K CA -0.993 55.171 56.287 -0.206 0.000 0.808 180 K CB 1.706 34.100 32.500 -0.176 0.000 1.265 180 K HN 0.009 nan 8.250 nan 0.000 0.432 181 R N 1.599 121.798 120.500 -0.502 0.000 2.573 181 R HA 0.376 4.716 4.340 -0.001 0.000 0.272 181 R C 0.219 176.085 176.300 -0.723 0.000 1.009 181 R CA -0.681 55.080 56.100 -0.565 0.000 1.059 181 R CB 0.592 30.514 30.300 -0.630 0.000 1.112 181 R HN 0.874 nan 8.270 nan 0.000 0.517 185 I N 2.448 123.016 120.570 -0.003 0.000 2.908 185 I HA 0.917 5.086 4.170 -0.001 0.000 0.300 185 I C 0.255 176.366 176.117 -0.011 0.000 1.385 185 I CA 0.655 61.956 61.300 0.002 0.000 1.004 185 I CB 2.444 40.464 38.000 0.034 0.000 1.309 185 I HN 0.912 nan 8.210 nan 0.000 0.449 186 G N 3.053 111.851 108.800 -0.004 0.000 2.278 186 G HA2 0.099 4.059 3.960 -0.001 0.000 0.265 186 G HA3 0.099 4.059 3.960 -0.001 0.000 0.265 186 G C -1.315 173.593 174.900 0.013 0.000 1.329 186 G CA -0.456 44.650 45.100 0.010 0.000 1.017 186 G HN 0.552 nan 8.290 nan 0.000 0.472 187 T N 2.697 117.287 114.554 0.060 0.000 2.770 187 T HA 0.568 4.917 4.350 -0.001 0.000 0.283 187 T C -1.474 173.341 174.700 0.192 0.000 0.988 187 T CA -0.743 61.417 62.100 0.100 0.000 0.957 187 T CB 2.206 71.127 68.868 0.090 0.000 0.930 187 T HN 0.245 nan 8.240 nan 0.000 0.443 188 P HA -0.192 nan 4.420 nan 0.000 0.218 188 P C 1.123 178.424 177.300 0.002 0.000 1.165 188 P CA 1.649 64.686 63.100 -0.107 0.000 0.922 188 P CB -0.066 31.420 31.700 -0.356 0.000 0.794 189 F N -3.277 116.755 119.950 0.137 0.000 2.365 189 F HA -0.105 4.421 4.527 -0.001 0.000 0.300 189 F C 2.086 177.828 175.800 -0.096 0.000 1.090 189 F CA 0.312 58.244 58.000 -0.114 0.000 1.408 189 F CB -0.557 38.099 39.000 -0.574 0.000 1.060 189 F HN 0.061 nan 8.300 nan 0.000 0.534 190 W N -0.432 121.014 121.300 0.244 0.000 3.278 190 W HA 0.264 4.924 4.660 -0.000 0.000 0.308 190 W C 0.243 176.898 176.519 0.226 0.000 1.253 190 W CA -0.229 57.244 57.345 0.212 0.000 1.759 190 W CB -0.243 29.294 29.460 0.128 0.000 1.093 190 W HN -0.082 nan 8.180 nan 0.000 0.648 191 M N 0.762 120.550 119.600 0.314 0.000 2.217 191 M HA 0.294 4.774 4.480 -0.001 0.000 0.354 191 M C 0.740 176.984 176.300 -0.092 0.000 1.225 191 M CA -0.036 55.321 55.300 0.094 0.000 1.137 191 M CB 0.911 33.493 32.600 -0.029 0.000 1.576 191 M HN -0.231 nan 8.290 nan 0.000 0.461 192 A N 4.982 127.611 122.820 -0.318 0.000 2.425 192 A HA 0.295 4.614 4.320 -0.001 0.000 0.242 192 A C -1.814 175.304 177.584 -0.777 0.000 1.077 192 A CA -1.261 50.239 52.037 -0.896 0.000 0.781 192 A CB -0.364 18.340 19.000 -0.495 0.000 1.020 192 A HN 0.632 nan 8.150 nan 0.000 0.494 193 P HA -0.194 nan 4.420 nan 0.000 0.216 193 P C 1.291 178.364 177.300 -0.378 0.000 1.150 193 P CA 1.618 64.373 63.100 -0.575 0.000 0.837 193 P CB 0.104 31.461 31.700 -0.571 0.000 0.786 194 E N -0.158 119.830 120.200 -0.354 0.000 2.274 194 E HA -0.069 4.280 4.350 -0.001 0.000 0.194 194 E C 1.704 178.179 176.600 -0.208 0.000 0.996 194 E CA 1.012 57.290 56.400 -0.203 0.000 0.840 194 E CB -1.160 28.475 29.700 -0.108 0.000 0.772 194 E HN 0.104 nan 8.360 nan 0.000 0.491 195 V N 1.394 121.049 119.914 -0.430 0.000 2.488 195 V HA -0.145 3.974 4.120 -0.001 0.000 0.246 195 V C 2.479 178.416 176.094 -0.262 0.000 1.046 195 V CA 1.179 63.136 62.300 -0.573 0.000 1.053 195 V CB -0.365 30.999 31.823 -0.764 0.000 0.679 195 V HN 0.161 nan 8.190 nan 0.000 0.458 196 I N -0.774 119.638 120.570 -0.264 0.000 2.286 196 I HA -0.145 4.025 4.170 -0.001 0.000 0.245 196 I C 1.467 177.477 176.117 -0.178 0.000 1.104 196 I CA 0.884 62.046 61.300 -0.231 0.000 1.397 196 I CB -0.168 37.666 38.000 -0.277 0.000 1.072 196 I HN 0.363 nan 8.210 nan 0.000 0.417 197 Q N 0.438 120.148 119.800 -0.151 0.000 2.535 197 Q HA 0.070 4.410 4.340 -0.001 0.000 0.228 197 Q C 1.504 177.478 176.000 -0.042 0.000 1.062 197 Q CA 0.506 56.253 55.803 -0.092 0.000 0.967 197 Q CB 0.329 29.017 28.738 -0.082 0.000 1.273 197 Q HN 0.370 nan 8.270 nan 0.000 0.554 198 E N 1.409 121.596 120.200 -0.022 0.000 2.274 198 E HA -0.013 4.337 4.350 -0.001 0.000 0.194 198 E C 0.908 177.516 176.600 0.014 0.000 0.996 198 E CA 0.809 57.208 56.400 -0.002 0.000 0.840 198 E CB -0.751 28.947 29.700 -0.004 0.000 0.772 198 E HN 0.579 nan 8.360 nan 0.000 0.491 199 I N -1.775 118.803 120.570 0.013 0.000 2.892 199 I HA 0.473 4.643 4.170 -0.001 0.000 0.287 199 I C 1.085 177.235 176.117 0.056 0.000 1.205 199 I CA -0.482 60.828 61.300 0.017 0.000 1.409 199 I CB 0.506 38.511 38.000 0.007 0.000 1.367 199 I HN 0.070 nan 8.210 nan 0.000 0.597 200 G N 3.502 112.303 108.800 0.002 0.000 2.634 200 G HA2 0.421 4.381 3.960 -0.001 0.000 0.255 200 G HA3 0.421 4.381 3.960 -0.001 0.000 0.255 200 G C -0.974 173.929 174.900 0.005 0.000 1.205 200 G CA -0.397 44.659 45.100 -0.074 0.000 0.884 200 G HN 0.903 nan 8.290 nan 0.000 0.549 201 Y N -1.228 119.041 120.300 -0.051 0.000 2.705 201 Y HA 0.693 5.242 4.550 -0.001 0.000 0.332 201 Y C -0.369 175.498 175.900 -0.054 0.000 1.221 201 Y CA -1.468 56.599 58.100 -0.056 0.000 1.059 201 Y CB 1.148 39.570 38.460 -0.064 0.000 1.298 201 Y HN 0.702 nan 8.280 nan 0.000 0.459 202 N N -1.588 117.197 118.700 0.142 0.000 3.455 202 N HA 0.261 5.001 4.740 -0.001 0.000 0.358 202 N C -0.021 175.520 175.510 0.051 0.000 1.580 202 N CA -0.357 52.710 53.050 0.028 0.000 0.692 202 N CB 0.239 38.708 38.487 -0.031 0.000 1.978 202 N HN 0.779 nan 8.380 nan 0.000 0.651 203 C N -0.066 119.169 119.300 -0.109 0.000 2.411 203 C HA -0.048 4.412 4.460 -0.001 0.000 0.279 203 C C 2.529 177.332 174.990 -0.311 0.000 1.288 203 C CA 0.961 59.760 59.018 -0.364 0.000 1.764 203 C CB -1.436 25.877 27.740 -0.711 0.000 1.974 203 C HN 0.596 nan 8.230 nan 0.000 0.498 204 V N 0.337 120.180 119.914 -0.119 0.000 3.186 204 V HA -0.018 4.102 4.120 -0.001 0.000 0.270 204 V C 2.300 178.433 176.094 0.065 0.000 1.149 204 V CA 1.721 64.023 62.300 0.003 0.000 1.160 204 V CB -1.497 30.347 31.823 0.036 0.000 0.758 204 V HN 0.422 nan 8.190 nan 0.000 0.516 205 A N 0.772 123.621 122.820 0.048 0.000 1.940 205 A HA -0.244 4.075 4.320 -0.001 0.000 0.219 205 A C 1.935 179.587 177.584 0.114 0.000 1.176 205 A CA 2.123 54.173 52.037 0.021 0.000 0.631 205 A CB -0.748 18.186 19.000 -0.110 0.000 0.814 205 A HN 0.561 nan 8.150 nan 0.000 0.446 206 D N -0.142 120.346 120.400 0.148 0.000 2.218 206 D HA -0.103 4.537 4.640 -0.001 0.000 0.204 206 D C 1.764 178.183 176.300 0.199 0.000 0.976 206 D CA 0.753 54.878 54.000 0.209 0.000 0.853 206 D CB -0.164 40.848 40.800 0.353 0.000 0.939 206 D HN 0.370 nan 8.370 nan 0.000 0.481 207 I N 0.062 120.750 120.570 0.197 0.000 2.353 207 I HA -0.180 3.990 4.170 -0.001 0.000 0.248 207 I C 2.324 178.499 176.117 0.097 0.000 1.119 207 I CA 0.535 61.915 61.300 0.134 0.000 1.417 207 I CB -0.934 37.134 38.000 0.113 0.000 1.078 207 I HN 0.262 nan 8.210 nan 0.000 0.421 208 W N 2.315 123.601 121.300 -0.023 0.000 2.354 208 W HA -0.213 4.447 4.660 -0.001 0.000 0.315 208 W C 2.496 179.014 176.519 -0.003 0.000 1.206 208 W CA 1.784 59.103 57.345 -0.042 0.000 1.290 208 W CB -0.397 29.035 29.460 -0.046 0.000 1.152 208 W HN 0.082 nan 8.180 nan 0.000 0.489 209 S N 1.471 117.366 115.700 0.326 0.000 2.383 209 S HA -0.258 4.212 4.470 -0.001 0.000 0.229 209 S C 1.757 176.451 174.600 0.157 0.000 1.030 209 S CA 1.655 60.023 58.200 0.280 0.000 1.002 209 S CB -0.841 62.507 63.200 0.248 0.000 0.829 209 S HN 0.314 nan 8.310 nan 0.000 0.467 210 L N 1.863 123.136 121.223 0.083 0.000 2.083 210 L HA 0.030 4.370 4.340 -0.001 0.000 0.209 210 L C 2.263 179.144 176.870 0.017 0.000 1.083 210 L CA 1.782 56.663 54.840 0.067 0.000 0.752 210 L CB -1.066 41.042 42.059 0.082 0.000 0.899 210 L HN 0.305 nan 8.230 nan 0.000 0.433 211 G N -0.065 108.641 108.800 -0.156 0.000 2.418 211 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.217 211 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.217 211 G C 1.492 176.215 174.900 -0.295 0.000 1.158 211 G CA 0.916 45.832 45.100 -0.307 0.000 0.771 211 G HN 0.349 nan 8.290 nan 0.000 0.545 212 I N 1.531 121.925 120.570 -0.294 0.000 2.226 212 I HA -0.122 4.048 4.170 -0.001 0.000 0.245 212 I C 2.860 178.972 176.117 -0.009 0.000 1.100 212 I CA 1.463 62.624 61.300 -0.232 0.000 1.374 212 I CB -1.597 36.280 38.000 -0.206 0.000 1.057 212 I HN 0.102 nan 8.210 nan 0.000 0.413 213 T N 1.433 116.101 114.554 0.191 0.000 2.788 213 T HA -0.111 4.238 4.350 -0.001 0.000 0.268 213 T C 2.074 176.868 174.700 0.157 0.000 1.044 213 T CA 1.485 63.738 62.100 0.255 0.000 1.139 213 T CB -0.251 68.733 68.868 0.195 0.000 0.867 213 T HN 0.466 nan 8.240 nan 0.000 0.454 214 A N 1.145 124.047 122.820 0.136 0.000 1.902 214 A HA -0.040 4.279 4.320 -0.001 0.000 0.217 214 A C 2.266 179.936 177.584 0.143 0.000 1.181 214 A CA 1.255 53.421 52.037 0.216 0.000 0.623 214 A CB -0.736 18.471 19.000 0.345 0.000 0.818 214 A HN 0.534 nan 8.150 nan 0.000 0.443 215 I N -0.660 119.896 120.570 -0.022 0.000 2.202 215 I HA -0.252 3.918 4.170 -0.001 0.000 0.242 215 I C 2.594 178.701 176.117 -0.015 0.000 1.091 215 I CA 1.733 62.992 61.300 -0.068 0.000 1.368 215 I CB -0.409 37.451 38.000 -0.233 0.000 1.058 215 I HN 0.551 nan 8.210 nan 0.000 0.410 216 E N 1.285 121.493 120.200 0.013 0.000 2.097 216 E HA -0.275 4.075 4.350 -0.001 0.000 0.196 216 E C 2.326 178.980 176.600 0.090 0.000 1.000 216 E CA 1.561 58.004 56.400 0.071 0.000 0.804 216 E CB -0.072 29.767 29.700 0.231 0.000 0.740 216 E HN 0.437 nan 8.360 nan 0.000 0.454 217 M N -0.110 119.550 119.600 0.100 0.000 2.229 217 M HA -0.094 4.386 4.480 -0.001 0.000 0.264 217 M C 2.283 178.625 176.300 0.070 0.000 1.063 217 M CA 1.364 56.714 55.300 0.084 0.000 1.114 217 M CB 0.054 32.703 32.600 0.082 0.000 1.387 217 M HN 0.219 nan 8.290 nan 0.000 0.420 218 A N -0.251 122.593 122.820 0.040 0.000 1.975 218 A HA -0.053 4.266 4.320 -0.001 0.000 0.215 218 A C 1.778 179.433 177.584 0.117 0.000 1.170 218 A CA 1.133 53.156 52.037 -0.024 0.000 0.656 218 A CB -0.163 18.554 19.000 -0.471 0.000 0.821 218 A HN 0.484 nan 8.150 nan 0.000 0.449 219 E N -2.461 117.786 120.200 0.078 0.000 2.465 219 E HA 0.294 4.644 4.350 -0.001 0.000 0.209 219 E C 1.128 177.768 176.600 0.065 0.000 0.951 219 E CA 0.366 56.827 56.400 0.102 0.000 0.997 219 E CB 0.525 30.264 29.700 0.065 0.000 1.025 219 E HN 0.649 nan 8.360 nan 0.000 0.500 220 G N 2.253 111.088 108.800 0.057 0.000 2.232 220 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.226 220 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.226 220 G C 0.181 175.107 174.900 0.043 0.000 0.996 220 G CA 0.476 45.608 45.100 0.054 0.000 0.626 220 G HN 0.254 nan 8.290 nan 0.000 0.509 221 K N -0.340 120.060 120.400 0.000 0.000 2.568 221 K HA 0.641 4.961 4.320 -0.001 0.000 0.273 221 K C -3.445 173.051 176.600 -0.175 0.000 0.951 221 K CA -1.881 54.372 56.287 -0.057 0.000 0.854 221 K CB 2.846 35.290 32.500 -0.094 0.000 1.424 221 K HN 0.056 nan 8.250 nan 0.000 0.427 222 P HA 0.241 nan 4.420 nan 0.000 0.274 222 P C -2.562 174.418 177.300 -0.535 0.000 1.246 222 P CA -1.451 61.336 63.100 -0.522 0.000 0.795 222 P CB -0.448 30.670 31.700 -0.971 0.000 1.006 223 P HA -0.015 nan 4.420 nan 0.000 0.267 223 P C -0.543 176.349 177.300 -0.680 0.000 1.200 223 P CA 0.681 63.397 63.100 -0.641 0.000 0.772 223 P CB -0.328 30.895 31.700 -0.795 0.000 0.855 224 Y N -0.537 119.583 120.300 -0.300 0.000 4.907 224 Y HA -0.279 4.270 4.550 -0.001 0.000 0.246 224 Y C 1.814 177.342 175.900 -0.621 0.000 0.968 224 Y CA 0.476 58.404 58.100 -0.287 0.000 1.961 224 Y CB -2.994 35.429 38.460 -0.062 0.000 1.487 224 Y HN 0.436 nan 8.280 nan 0.000 0.575 225 A N -0.011 122.371 122.820 -0.730 0.000 2.024 225 A HA -0.177 4.142 4.320 -0.001 0.000 0.220 225 A C 1.863 179.237 177.584 -0.350 0.000 1.164 225 A CA 2.017 53.502 52.037 -0.920 0.000 0.643 225 A CB -0.299 18.345 19.000 -0.593 0.000 0.806 225 A HN 0.501 nan 8.150 nan 0.000 0.451 226 D N -0.810 119.494 120.400 -0.160 0.000 2.339 226 D HA 0.184 4.824 4.640 -0.001 0.000 0.217 226 D C 0.483 176.816 176.300 0.055 0.000 1.050 226 D CA 0.141 54.125 54.000 -0.027 0.000 0.856 226 D CB 0.109 40.897 40.800 -0.020 0.000 0.922 226 D HN 0.693 nan 8.370 nan 0.000 0.518 227 I N -1.746 118.885 120.570 0.101 0.000 2.648 227 I HA 0.265 4.434 4.170 -0.001 0.000 0.304 227 I C 0.247 176.537 176.117 0.290 0.000 1.009 227 I CA -0.805 60.603 61.300 0.180 0.000 1.114 227 I CB 1.945 40.039 38.000 0.157 0.000 1.293 227 I HN -0.215 nan 8.210 nan 0.000 0.449 228 H N 6.791 125.958 119.070 0.161 0.000 3.125 228 H HA 0.086 4.641 4.556 -0.001 0.000 0.310 228 H C -1.812 173.600 175.328 0.140 0.000 0.980 228 H CA -0.825 55.308 56.048 0.142 0.000 1.422 228 H CB 1.202 31.012 29.762 0.080 0.000 1.432 228 H HN 0.507 nan 8.280 nan 0.000 0.577 229 P HA -0.187 nan 4.420 nan 0.000 0.217 229 P C 1.570 178.871 177.300 0.001 0.000 1.148 229 P CA 1.086 64.048 63.100 -0.229 0.000 0.828 229 P CB 0.220 31.619 31.700 -0.501 0.000 0.783 230 M N -1.349 118.411 119.600 0.267 0.000 2.394 230 M HA -0.017 4.462 4.480 -0.001 0.000 0.264 230 M C 2.103 178.592 176.300 0.315 0.000 1.073 230 M CA 1.223 56.698 55.300 0.292 0.000 1.111 230 M CB -1.214 31.578 32.600 0.320 0.000 1.401 230 M HN -0.030 nan 8.290 nan 0.000 0.448 231 R N -0.339 120.328 120.500 0.279 0.000 2.080 231 R HA 0.104 4.444 4.340 -0.001 0.000 0.222 231 R C 2.288 178.671 176.300 0.139 0.000 1.107 231 R CA 1.151 57.362 56.100 0.185 0.000 0.980 231 R CB -0.355 30.014 30.300 0.116 0.000 0.879 231 R HN 0.334 nan 8.270 nan 0.000 0.439 232 A N 1.346 124.225 122.820 0.099 0.000 1.940 232 A HA -0.169 4.150 4.320 -0.001 0.000 0.219 232 A C 2.083 179.618 177.584 -0.080 0.000 1.176 232 A CA 1.115 53.127 52.037 -0.041 0.000 0.631 232 A CB -0.538 18.579 19.000 0.194 0.000 0.814 232 A HN 0.340 nan 8.150 nan 0.000 0.446 233 I N -1.857 118.689 120.570 -0.039 0.000 2.454 233 I HA -0.204 3.966 4.170 -0.001 0.000 0.254 233 I C 1.775 177.727 176.117 -0.274 0.000 1.156 233 I CA 1.243 62.441 61.300 -0.170 0.000 1.433 233 I CB -0.077 37.775 38.000 -0.247 0.000 1.082 233 I HN 0.367 nan 8.210 nan 0.000 0.432 234 F N -0.109 119.792 119.950 -0.082 0.000 2.512 234 F HA -0.029 4.498 4.527 -0.000 0.000 0.296 234 F C 2.227 177.968 175.800 -0.099 0.000 1.110 234 F CA 0.804 58.757 58.000 -0.078 0.000 1.446 234 F CB -0.218 38.745 39.000 -0.062 0.000 1.092 234 F HN 0.001 nan 8.300 nan 0.000 0.554 235 M N -0.772 118.819 119.600 -0.016 0.000 2.287 235 M HA -0.068 4.412 4.480 -0.001 0.000 0.266 235 M C 2.087 178.332 176.300 -0.091 0.000 1.079 235 M CA 1.231 56.466 55.300 -0.109 0.000 1.146 235 M CB -0.330 32.076 32.600 -0.323 0.000 1.374 235 M HN 0.080 nan 8.290 nan 0.000 0.435 236 I N 0.615 121.127 120.570 -0.096 0.000 2.118 236 I HA -0.253 3.916 4.170 -0.001 0.000 0.241 236 I C -0.615 175.473 176.117 -0.049 0.000 1.070 236 I CA 1.710 63.017 61.300 0.012 0.000 1.327 236 I CB -1.664 36.347 38.000 0.020 0.000 1.034 236 I HN 0.170 nan 8.210 nan 0.000 0.405 237 P HA -0.131 nan 4.420 nan 0.000 0.218 237 P C 1.541 178.810 177.300 -0.052 0.000 1.149 237 P CA 1.786 64.815 63.100 -0.118 0.000 0.817 237 P CB -0.256 31.372 31.700 -0.120 0.000 0.785 238 T N -5.694 108.850 114.554 -0.017 0.000 3.035 238 T HA 0.091 4.441 4.350 -0.001 0.000 0.259 238 T C 0.985 175.702 174.700 0.028 0.000 1.078 238 T CA 0.054 62.157 62.100 0.005 0.000 1.132 238 T CB -0.835 68.040 68.868 0.012 0.000 0.900 238 T HN -0.079 nan 8.240 nan 0.000 0.480 239 N N 3.048 121.781 118.700 0.055 0.000 2.482 239 N HA 0.378 5.117 4.740 -0.001 0.000 0.260 239 N C -2.701 172.873 175.510 0.106 0.000 1.236 239 N CA -1.671 51.437 53.050 0.097 0.000 0.938 239 N CB 0.287 38.880 38.487 0.176 0.000 1.128 239 N HN 0.176 nan 8.380 nan 0.000 0.448 240 P HA 0.099 nan 4.420 nan 0.000 0.269 240 P C -2.409 174.957 177.300 0.110 0.000 1.217 240 P CA -0.578 62.568 63.100 0.076 0.000 0.783 240 P CB -0.287 31.436 31.700 0.038 0.000 0.898 241 P HA 0.070 nan 4.420 nan 0.000 0.264 241 P C -2.176 175.074 177.300 -0.084 0.000 1.183 241 P CA -0.446 62.695 63.100 0.068 0.000 0.763 241 P CB -1.076 30.604 31.700 -0.034 0.000 0.807 242 P HA 0.093 nan 4.420 nan 0.000 0.269 242 P C -0.272 176.809 177.300 -0.365 0.000 1.215 242 P CA 0.142 63.069 63.100 -0.289 0.000 0.780 242 P CB 0.309 31.763 31.700 -0.410 0.000 0.898 243 T N -1.555 112.801 114.554 -0.330 0.000 2.883 243 T HA 0.563 4.913 4.350 -0.001 0.000 0.284 243 T C -0.003 174.491 174.700 -0.344 0.000 1.041 243 T CA -0.687 61.184 62.100 -0.382 0.000 1.007 243 T CB 0.322 69.062 68.868 -0.214 0.000 1.220 243 T HN -0.001 nan 8.240 nan 0.000 0.552 244 F N 1.192 121.010 119.950 -0.220 0.000 2.563 244 F HA 0.331 4.858 4.527 -0.001 0.000 0.363 244 F C 2.079 177.838 175.800 -0.069 0.000 1.123 244 F CA -0.849 57.053 58.000 -0.165 0.000 1.307 244 F CB 0.212 39.161 39.000 -0.085 0.000 1.115 244 F HN 0.554 nan 8.300 nan 0.000 0.592 245 R N 1.169 121.766 120.500 0.162 0.000 2.091 245 R HA -0.111 4.229 4.340 -0.001 0.000 0.238 245 R C 0.117 176.483 176.300 0.110 0.000 1.136 245 R CA 1.465 57.617 56.100 0.086 0.000 0.959 245 R CB -0.065 30.268 30.300 0.055 0.000 0.856 245 R HN 0.472 nan 8.270 nan 0.000 0.437 246 K N -0.169 120.336 120.400 0.176 0.000 2.562 246 K HA 0.195 4.514 4.320 -0.001 0.000 0.206 246 K C -2.261 174.417 176.600 0.131 0.000 1.033 246 K CA -1.434 54.913 56.287 0.100 0.000 1.029 246 K CB 1.857 34.367 32.500 0.017 0.000 1.393 246 K HN -0.105 nan 8.250 nan 0.000 0.539 247 P HA -0.275 nan 4.420 nan 0.000 0.217 247 P C 1.097 178.454 177.300 0.095 0.000 1.148 247 P CA 1.152 64.389 63.100 0.228 0.000 0.828 247 P CB 0.261 32.053 31.700 0.154 0.000 0.783 248 E N 0.356 120.546 120.200 -0.018 0.000 2.338 248 E HA -0.139 4.210 4.350 -0.001 0.000 0.197 248 E C 1.612 178.076 176.600 -0.228 0.000 1.007 248 E CA 0.964 57.312 56.400 -0.085 0.000 0.849 248 E CB -1.153 28.502 29.700 -0.075 0.000 0.774 248 E HN 0.313 nan 8.360 nan 0.000 0.506 249 L N -0.751 120.182 121.223 -0.483 0.000 2.478 249 L HA 0.076 4.416 4.340 -0.001 0.000 0.223 249 L C 0.514 176.824 176.870 -0.932 0.000 1.140 249 L CA 0.392 54.682 54.840 -0.916 0.000 0.842 249 L CB -0.219 40.935 42.059 -1.509 0.000 0.953 249 L HN 0.058 nan 8.230 nan 0.000 0.452 250 W N -0.938 120.280 121.300 -0.136 0.000 2.761 250 W HA 0.425 5.085 4.660 -0.001 0.000 0.340 250 W C 0.621 177.151 176.519 0.017 0.000 1.072 250 W CA -0.899 56.383 57.345 -0.105 0.000 1.215 250 W CB 1.078 30.280 29.460 -0.429 0.000 1.420 250 W HN -0.223 nan 8.180 nan 0.000 0.519 251 S N 0.017 115.921 115.700 0.340 0.000 2.580 251 S HA -0.012 4.458 4.470 -0.001 0.000 0.266 251 S C 0.502 175.254 174.600 0.252 0.000 1.354 251 S CA 0.127 58.478 58.200 0.253 0.000 1.008 251 S CB 0.871 64.234 63.200 0.272 0.000 0.898 251 S HN 0.538 nan 8.310 nan 0.000 0.555 252 D N 0.943 121.459 120.400 0.194 0.000 2.144 252 D HA -0.047 4.592 4.640 -0.001 0.000 0.200 252 D C 1.695 178.128 176.300 0.223 0.000 0.978 252 D CA 1.080 55.185 54.000 0.175 0.000 0.833 252 D CB -0.369 40.508 40.800 0.128 0.000 0.961 252 D HN 0.503 nan 8.370 nan 0.000 0.470 253 N N -0.058 118.807 118.700 0.274 0.000 2.025 253 N HA -0.161 4.578 4.740 -0.001 0.000 0.194 253 N C 1.637 177.381 175.510 0.390 0.000 1.044 253 N CA 0.699 53.987 53.050 0.396 0.000 0.851 253 N CB -0.664 38.088 38.487 0.442 0.000 1.036 253 N HN 0.256 nan 8.380 nan 0.000 0.422 254 F N 1.353 121.283 119.950 -0.033 0.000 2.102 254 F HA -0.223 4.304 4.527 -0.001 0.000 0.298 254 F C 2.120 177.855 175.800 -0.108 0.000 1.105 254 F CA 1.062 58.721 58.000 -0.568 0.000 1.239 254 F CB -0.110 38.599 39.000 -0.486 0.000 0.991 254 F HN 0.021 nan 8.300 nan 0.000 0.474 255 T N -0.446 114.190 114.554 0.138 0.000 2.720 255 T HA -0.290 4.060 4.350 -0.001 0.000 0.268 255 T C 1.263 175.925 174.700 -0.063 0.000 1.037 255 T CA 1.943 64.083 62.100 0.067 0.000 1.144 255 T CB -0.515 68.460 68.868 0.177 0.000 0.864 255 T HN 0.387 nan 8.240 nan 0.000 0.444 256 D N -0.055 120.389 120.400 0.074 0.000 2.149 256 D HA -0.056 4.584 4.640 -0.001 0.000 0.201 256 D C 1.744 178.032 176.300 -0.019 0.000 0.972 256 D CA 0.470 54.528 54.000 0.096 0.000 0.835 256 D CB -0.254 40.708 40.800 0.269 0.000 0.966 256 D HN 0.321 nan 8.370 nan 0.000 0.476 257 F N 0.422 120.207 119.950 -0.275 0.000 2.095 257 F HA -0.196 4.330 4.527 -0.001 0.000 0.298 257 F C 1.973 177.538 175.800 -0.392 0.000 1.104 257 F CA 1.244 58.881 58.000 -0.605 0.000 1.232 257 F CB -0.386 38.322 39.000 -0.486 0.000 0.987 257 F HN -0.096 nan 8.300 nan 0.000 0.475 258 V N 0.669 120.329 119.914 -0.423 0.000 2.427 258 V HA -0.273 3.846 4.120 -0.001 0.000 0.248 258 V C 2.484 178.242 176.094 -0.561 0.000 1.051 258 V CA 2.109 64.051 62.300 -0.596 0.000 1.048 258 V CB -0.741 30.584 31.823 -0.830 0.000 0.666 258 V HN 0.323 nan 8.190 nan 0.000 0.456 259 K N -0.323 119.820 120.400 -0.428 0.000 2.063 259 K HA -0.232 4.088 4.320 -0.001 0.000 0.208 259 K C 2.294 178.733 176.600 -0.269 0.000 1.048 259 K CA 1.474 57.574 56.287 -0.312 0.000 0.928 259 K CB -0.036 32.349 32.500 -0.192 0.000 0.713 259 K HN 0.398 nan 8.250 nan 0.000 0.442 260 Q N 0.220 119.850 119.800 -0.284 0.000 2.079 260 Q HA -0.137 4.202 4.340 -0.001 0.000 0.200 260 Q C 2.415 178.253 176.000 -0.270 0.000 0.974 260 Q CA 1.259 56.926 55.803 -0.225 0.000 0.840 260 Q CB -0.771 27.846 28.738 -0.203 0.000 0.898 260 Q HN 0.425 nan 8.270 nan 0.000 0.430 261 C N 0.491 119.518 119.300 -0.455 0.000 2.413 261 C HA -0.089 4.371 4.460 -0.001 0.000 0.277 261 C C 1.917 176.725 174.990 -0.303 0.000 1.265 261 C CA 0.423 59.198 59.018 -0.405 0.000 1.752 261 C CB -0.840 26.558 27.740 -0.570 0.000 1.998 261 C HN 0.342 nan 8.230 nan 0.000 0.489 262 L N 0.952 121.930 121.223 -0.409 0.000 3.029 262 L HA 0.273 4.612 4.340 -0.001 0.000 0.231 262 L C -0.328 176.505 176.870 -0.060 0.000 1.327 262 L CA -0.111 54.406 54.840 -0.538 0.000 1.166 262 L CB -0.246 41.261 42.059 -0.921 0.000 1.532 262 L HN 0.035 nan 8.230 nan 0.000 0.473 263 V N 1.131 121.103 119.914 0.096 0.000 2.432 263 V HA 0.119 4.238 4.120 -0.001 0.000 0.271 263 V C 1.338 177.583 176.094 0.251 0.000 1.046 263 V CA -0.357 62.022 62.300 0.131 0.000 0.945 263 V CB 1.471 33.325 31.823 0.051 0.000 0.992 263 V HN 0.473 nan 8.190 nan 0.000 0.471 264 K N 2.081 122.602 120.400 0.202 0.000 2.097 264 K HA -0.055 4.265 4.320 -0.001 0.000 0.205 264 K C 1.227 177.827 176.600 0.000 0.000 1.050 264 K CA 0.815 57.157 56.287 0.092 0.000 0.938 264 K CB 0.001 32.528 32.500 0.045 0.000 0.718 264 K HN 0.585 nan 8.250 nan 0.000 0.442 265 S N 2.732 118.445 115.700 0.023 0.000 2.429 265 S HA 0.075 4.544 4.470 -0.001 0.000 0.292 265 S C -1.601 173.008 174.600 0.015 0.000 1.183 265 S CA -1.562 56.641 58.200 0.005 0.000 1.088 265 S CB 0.785 63.991 63.200 0.011 0.000 1.018 265 S HN -0.040 nan 8.310 nan 0.000 0.511 266 P HA -0.133 nan 4.420 nan 0.000 0.216 266 P C 0.821 178.133 177.300 0.020 0.000 1.150 266 P CA 1.271 64.378 63.100 0.012 0.000 0.843 266 P CB 0.136 31.837 31.700 0.001 0.000 0.787 267 E N -0.268 119.941 120.200 0.014 0.000 2.204 267 E HA -0.145 4.204 4.350 -0.001 0.000 0.194 267 E C 2.249 178.861 176.600 0.020 0.000 0.989 267 E CA 1.080 57.489 56.400 0.015 0.000 0.824 267 E CB -0.533 29.173 29.700 0.009 0.000 0.756 267 E HN 0.457 nan 8.360 nan 0.000 0.477 268 Q N -0.230 119.583 119.800 0.022 0.000 2.339 268 Q HA 0.086 4.425 4.340 -0.001 0.000 0.205 268 Q C 0.609 176.626 176.000 0.029 0.000 0.925 268 Q CA -0.145 55.672 55.803 0.024 0.000 0.898 268 Q CB 0.272 29.022 28.738 0.021 0.000 1.013 268 Q HN 0.060 nan 8.270 nan 0.000 0.504 269 R N 1.366 121.887 120.500 0.036 0.000 2.583 269 R HA 0.124 4.464 4.340 -0.001 0.000 0.274 269 R C -0.489 175.833 176.300 0.036 0.000 0.998 269 R CA -0.098 56.026 56.100 0.039 0.000 1.081 269 R CB 0.379 30.717 30.300 0.062 0.000 0.940 269 R HN 0.093 nan 8.270 nan 0.000 0.413 270 A N 3.266 126.100 122.820 0.024 0.000 2.520 270 A HA 0.086 4.405 4.320 -0.001 0.000 0.235 270 A C 0.443 178.062 177.584 0.059 0.000 1.065 270 A CA 0.240 52.299 52.037 0.036 0.000 0.764 270 A CB 0.125 19.135 19.000 0.018 0.000 1.002 270 A HN 0.853 nan 8.150 nan 0.000 0.502 271 T N -0.780 113.823 114.554 0.082 0.000 2.816 271 T HA 0.513 4.862 4.350 -0.001 0.000 0.282 271 T C 1.390 176.171 174.700 0.136 0.000 0.993 271 T CA -0.063 62.110 62.100 0.121 0.000 0.994 271 T CB 1.079 70.020 68.868 0.122 0.000 1.025 271 T HN 1.273 nan 8.240 nan 0.000 0.529 272 A N 1.126 124.055 122.820 0.180 0.000 1.883 272 A HA -0.053 4.266 4.320 -0.001 0.000 0.217 272 A C 2.506 180.159 177.584 0.115 0.000 1.186 272 A CA 2.293 54.413 52.037 0.139 0.000 0.624 272 A CB -1.904 17.151 19.000 0.093 0.000 0.822 272 A HN 0.937 nan 8.150 nan 0.000 0.444 273 T N 0.110 114.731 114.554 0.112 0.000 2.665 273 T HA -0.237 4.113 4.350 -0.001 0.000 0.268 273 T C 2.074 176.832 174.700 0.096 0.000 1.035 273 T CA 1.978 64.133 62.100 0.091 0.000 1.151 273 T CB -0.312 68.607 68.868 0.086 0.000 0.862 273 T HN 0.657 nan 8.240 nan 0.000 0.438 274 Q N 0.198 120.060 119.800 0.104 0.000 2.079 274 Q HA 0.069 4.409 4.340 -0.001 0.000 0.200 274 Q C 2.435 178.524 176.000 0.149 0.000 0.974 274 Q CA 1.015 56.883 55.803 0.108 0.000 0.840 274 Q CB -0.332 28.463 28.738 0.096 0.000 0.898 274 Q HN 0.457 nan 8.270 nan 0.000 0.430 275 L N 0.411 121.734 121.223 0.166 0.000 2.191 275 L HA -0.177 4.163 4.340 -0.001 0.000 0.212 275 L C 2.076 179.118 176.870 0.287 0.000 1.103 275 L CA 0.642 55.635 54.840 0.254 0.000 0.769 275 L CB -0.273 41.922 42.059 0.227 0.000 0.908 275 L HN 0.248 nan 8.230 nan 0.000 0.438 276 L N -0.616 120.715 121.223 0.180 0.000 2.353 276 L HA -0.186 4.153 4.340 -0.001 0.000 0.220 276 L C 2.222 179.160 176.870 0.114 0.000 1.133 276 L CA 0.681 55.595 54.840 0.123 0.000 0.798 276 L CB -0.264 41.834 42.059 0.065 0.000 0.922 276 L HN 0.354 nan 8.230 nan 0.000 0.445 277 Q N -1.785 118.097 119.800 0.137 0.000 2.356 277 Q HA 0.063 4.403 4.340 -0.001 0.000 0.205 277 Q C 0.547 176.631 176.000 0.140 0.000 0.901 277 Q CA 0.153 56.021 55.803 0.109 0.000 0.938 277 Q CB -0.109 28.680 28.738 0.085 0.000 1.081 277 Q HN 0.423 nan 8.270 nan 0.000 0.517 278 H N 2.515 121.676 119.070 0.151 0.000 2.928 278 H HA -0.006 4.550 4.556 -0.001 0.000 0.338 278 H C -1.605 173.826 175.328 0.170 0.000 1.047 278 H CA -1.170 55.001 56.048 0.204 0.000 1.435 278 H CB 1.363 31.348 29.762 0.373 0.000 1.428 278 H HN -0.153 nan 8.280 nan 0.000 0.590 279 P HA -0.209 nan 4.420 nan 0.000 0.217 279 P C 1.423 178.838 177.300 0.191 0.000 1.151 279 P CA 1.125 64.218 63.100 -0.013 0.000 0.849 279 P CB -0.198 31.445 31.700 -0.096 0.000 0.787 280 F N -0.170 119.990 119.950 0.351 0.000 2.216 280 F HA -0.145 4.382 4.527 -0.001 0.000 0.300 280 F C 1.826 177.613 175.800 -0.023 0.000 1.085 280 F CA 1.340 59.452 58.000 0.186 0.000 1.326 280 F CB -0.503 38.620 39.000 0.204 0.000 1.027 280 F HN -0.270 nan 8.300 nan 0.000 0.497 281 V N 1.389 121.295 119.914 -0.014 0.000 2.672 281 V HA -0.116 4.004 4.120 -0.001 0.000 0.242 281 V C 2.405 178.422 176.094 -0.128 0.000 1.059 281 V CA 1.420 63.598 62.300 -0.204 0.000 1.081 281 V CB -0.513 31.274 31.823 -0.061 0.000 0.752 281 V HN 0.312 nan 8.190 nan 0.000 0.472 282 R N 1.775 122.263 120.500 -0.021 0.000 2.152 282 R HA -0.095 4.244 4.340 -0.001 0.000 0.232 282 R C 1.885 178.152 176.300 -0.055 0.000 1.117 282 R CA 1.714 57.800 56.100 -0.023 0.000 0.981 282 R CB -0.659 29.649 30.300 0.012 0.000 0.870 282 R HN 0.562 nan 8.270 nan 0.000 0.451 283 S N 0.066 115.718 115.700 -0.080 0.000 2.634 283 S HA 0.353 4.823 4.470 -0.001 0.000 0.221 283 S C 0.743 175.261 174.600 -0.137 0.000 0.952 283 S CA -0.317 57.831 58.200 -0.087 0.000 0.930 283 S CB 0.302 63.465 63.200 -0.062 0.000 0.780 283 S HN 0.469 nan 8.310 nan 0.000 0.498 284 A N 1.882 124.589 122.820 -0.188 0.000 2.531 284 A HA 0.317 4.636 4.320 -0.001 0.000 0.236 284 A C 0.425 177.921 177.584 -0.147 0.000 1.062 284 A CA -0.106 51.794 52.037 -0.228 0.000 0.760 284 A CB 0.030 18.875 19.000 -0.259 0.000 0.995 284 A HN 0.592 nan 8.150 nan 0.000 0.501 285 K N 1.136 121.450 120.400 -0.143 0.000 2.180 285 K HA 0.356 4.675 4.320 -0.001 0.000 0.251 285 K C 1.070 177.617 176.600 -0.088 0.000 1.014 285 K CA 0.519 56.746 56.287 -0.100 0.000 0.913 285 K CB 0.492 32.936 32.500 -0.094 0.000 1.008 285 K HN 0.863 nan 8.250 nan 0.000 0.490 286 G N -0.359 108.403 108.800 -0.063 0.000 2.699 286 G HA2 0.053 4.013 3.960 -0.001 0.000 0.246 286 G HA3 0.053 4.013 3.960 -0.001 0.000 0.246 286 G C 1.064 175.919 174.900 -0.075 0.000 1.219 286 G CA -0.242 44.827 45.100 -0.052 0.000 0.866 286 G HN 0.509 nan 8.290 nan 0.000 0.572 287 V N -0.953 118.906 119.914 -0.092 0.000 2.867 287 V HA -0.154 3.966 4.120 -0.001 0.000 0.260 287 V C 2.652 178.670 176.094 -0.127 0.000 1.099 287 V CA 2.036 64.248 62.300 -0.147 0.000 1.122 287 V CB -0.990 30.653 31.823 -0.301 0.000 0.708 287 V HN 0.802 nan 8.190 nan 0.000 0.490 288 S N 2.998 118.642 115.700 -0.093 0.000 2.402 288 S HA -0.254 4.215 4.470 -0.001 0.000 0.233 288 S C 1.843 176.405 174.600 -0.064 0.000 1.030 288 S CA 1.825 59.982 58.200 -0.070 0.000 1.003 288 S CB -1.224 61.946 63.200 -0.050 0.000 0.813 288 S HN 0.958 nan 8.310 nan 0.000 0.477 289 I N -1.251 119.278 120.570 -0.068 0.000 3.176 289 I HA 0.191 4.360 4.170 -0.001 0.000 0.275 289 I C 1.526 177.605 176.117 -0.062 0.000 1.298 289 I CA 1.034 62.296 61.300 -0.063 0.000 1.445 289 I CB -0.391 37.568 38.000 -0.069 0.000 1.075 289 I HN 0.189 nan 8.210 nan 0.000 0.482 290 L N -0.130 121.050 121.223 -0.071 0.000 2.640 290 L HA 0.300 4.640 4.340 -0.001 0.000 0.230 290 L C 2.341 179.177 176.870 -0.057 0.000 1.123 290 L CA -0.023 54.777 54.840 -0.066 0.000 0.900 290 L CB -0.398 41.613 42.059 -0.080 0.000 1.146 290 L HN 0.136 nan 8.230 nan 0.000 0.484 291 R N 0.358 120.825 120.500 -0.054 0.000 2.081 291 R HA -0.154 4.186 4.340 -0.001 0.000 0.235 291 R C 1.471 177.753 176.300 -0.031 0.000 1.131 291 R CA 1.487 57.562 56.100 -0.043 0.000 0.960 291 R CB -0.197 30.079 30.300 -0.040 0.000 0.856 291 R HN 0.297 nan 8.270 nan 0.000 0.436 292 D N 0.957 121.339 120.400 -0.029 0.000 2.103 292 D HA -0.187 4.453 4.640 -0.001 0.000 0.190 292 D C 1.866 178.154 176.300 -0.020 0.000 0.997 292 D CA 0.987 54.974 54.000 -0.022 0.000 0.833 292 D CB -0.336 40.451 40.800 -0.020 0.000 0.961 292 D HN 0.016 nan 8.370 nan 0.000 0.447 293 L N 0.387 121.596 121.223 -0.023 0.000 1.990 293 L HA -0.206 4.134 4.340 -0.001 0.000 0.213 293 L C 2.282 179.140 176.870 -0.020 0.000 1.072 293 L CA 1.498 56.326 54.840 -0.020 0.000 0.755 293 L CB -0.359 41.685 42.059 -0.025 0.000 0.889 293 L HN 0.040 nan 8.230 nan 0.000 0.432 294 I N -0.450 120.104 120.570 -0.026 0.000 2.142 294 I HA -0.302 3.868 4.170 -0.001 0.000 0.240 294 I C 2.281 178.389 176.117 -0.015 0.000 1.078 294 I CA 1.325 62.610 61.300 -0.025 0.000 1.343 294 I CB -0.577 37.402 38.000 -0.034 0.000 1.046 294 I HN 0.351 nan 8.210 nan 0.000 0.405 295 N N 0.655 119.347 118.700 -0.014 0.000 2.036 295 N HA -0.221 4.518 4.740 -0.001 0.000 0.195 295 N C 1.756 177.263 175.510 -0.004 0.000 1.037 295 N CA 1.582 54.628 53.050 -0.007 0.000 0.855 295 N CB -0.328 38.154 38.487 -0.008 0.000 1.033 295 N HN 0.450 nan 8.380 nan 0.000 0.423 296 E N 0.799 120.996 120.200 -0.006 0.000 2.038 296 E HA -0.164 4.185 4.350 -0.001 0.000 0.195 296 E C 2.006 178.605 176.600 -0.001 0.000 1.000 296 E CA 1.264 57.663 56.400 -0.003 0.000 0.803 296 E CB -0.189 29.509 29.700 -0.004 0.000 0.750 296 E HN 0.368 nan 8.360 nan 0.000 0.448 297 A N 1.345 124.163 122.820 -0.003 0.000 1.883 297 A HA -0.141 4.178 4.320 -0.001 0.000 0.217 297 A C 1.678 179.263 177.584 0.002 0.000 1.186 297 A CA 0.980 53.016 52.037 -0.001 0.000 0.624 297 A CB -0.290 18.707 19.000 -0.005 0.000 0.822 297 A HN 0.154 nan 8.150 nan 0.000 0.444 298 M N 0.000 119.601 119.600 0.002 0.000 2.572 298 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 298 M CA 0.000 55.306 55.300 0.010 0.000 0.988 298 M CB 0.000 32.607 32.600 0.011 0.000 1.302 298 M HN 0.000 nan 8.290 nan 0.000 0.411