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 2vec_1_A DATA FIRST_RESID 7 DATA SEQUENCE ARQcGQADYG WLQARYTFSF GHYFDPKLLG YASLRVLNQE VLAPGAAFQP DATA SEQUENCE RTYPKVDILN VILDGEAEYR DSEGNHVQAS AGEALLLSTQ PGVSYSEHNL DATA SEQUENCE SKDKPLTRMQ LWLDAXPQRE NPLIQKLALN MGKQQLIASP EGAMGSLQLR DATA SEQUENCE QQVWLHHIVL DKGESANFQL HGPRAYLQSI HGKFHALTHH EEKAALTcGD DATA SEQUENCE GAFIRDEANI TLVADSPLRA LLIDLPV 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.625 177.584 0.069 0.000 1.274 7 A CA 0.000 52.067 52.037 0.049 0.000 0.836 7 A CB 0.000 19.026 19.000 0.044 0.000 0.831 8 R N 0.459 121.006 120.500 0.078 0.000 2.340 8 R HA 0.435 4.775 4.340 -0.000 0.000 0.300 8 R C 0.669 177.028 176.300 0.099 0.000 1.069 8 R CA -0.107 56.057 56.100 0.107 0.000 0.984 8 R CB 0.608 30.980 30.300 0.121 0.000 1.003 8 R HN 0.458 nan 8.270 nan 0.000 0.459 9 Q N 2.602 122.472 119.800 0.117 0.000 2.123 9 Q HA 0.038 4.378 4.340 -0.000 0.000 0.196 9 Q C 0.251 176.300 176.000 0.081 0.000 0.958 9 Q CA 1.148 57.010 55.803 0.099 0.000 0.841 9 Q CB 0.122 28.925 28.738 0.110 0.000 0.915 9 Q HN 0.821 nan 8.270 nan 0.000 0.455 10 c N -2.531 116.122 118.600 0.089 0.000 0.168 10 c HA -0.209 4.361 4.570 -0.000 0.000 0.017 10 c C 1.606 175.708 174.090 0.019 0.000 0.171 10 c CA 0.135 56.494 56.329 0.050 0.000 0.499 10 c CB -0.824 41.714 42.510 0.046 0.000 3.212 10 c HN 0.751 nan 8.230 nan 0.000 1.118 11 G N -0.315 108.478 108.800 -0.011 0.000 2.768 11 G HA2 0.109 4.068 3.960 -0.000 0.000 0.201 11 G HA3 0.109 4.068 3.960 -0.000 0.000 0.201 11 G C 1.007 175.855 174.900 -0.086 0.000 1.089 11 G CA 0.973 46.054 45.100 -0.030 0.000 0.787 11 G HN 0.786 nan 8.290 nan 0.000 0.547 12 Q N 1.062 120.806 119.800 -0.093 0.000 2.020 12 Q HA 0.041 4.381 4.340 -0.000 0.000 0.202 12 Q C 2.799 178.676 176.000 -0.204 0.000 0.982 12 Q CA 1.873 57.599 55.803 -0.129 0.000 0.838 12 Q CB -0.601 28.083 28.738 -0.090 0.000 0.899 12 Q HN 0.411 nan 8.270 nan 0.000 0.423 13 A N 0.109 122.762 122.820 -0.278 0.000 1.943 13 A HA -0.047 4.273 4.320 -0.000 0.000 0.213 13 A C 0.495 177.954 177.584 -0.208 0.000 1.181 13 A CA 0.885 52.632 52.037 -0.483 0.000 0.653 13 A CB -0.040 18.170 19.000 -1.317 0.000 0.833 13 A HN 0.387 nan 8.150 nan 0.000 0.451 14 D N -2.468 117.880 120.400 -0.087 0.000 2.697 14 D HA -0.221 4.419 4.640 -0.000 0.000 0.235 14 D C 0.135 176.634 176.300 0.331 0.000 1.167 14 D CA 0.558 54.653 54.000 0.157 0.000 0.656 14 D CB -1.655 39.280 40.800 0.225 0.000 1.025 14 D HN 0.468 nan 8.370 nan 0.000 0.419 15 Y N -0.494 119.969 120.300 0.273 0.000 2.114 15 Y HA -0.069 4.481 4.550 -0.000 0.000 0.282 15 Y C 2.629 178.682 175.900 0.254 0.000 1.165 15 Y CA 2.062 60.316 58.100 0.257 0.000 1.148 15 Y CB -0.362 38.192 38.460 0.156 0.000 0.972 15 Y HN 0.369 nan 8.280 nan 0.000 0.504 16 G N -0.494 108.525 108.800 0.366 0.000 3.496 16 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.273 16 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.273 16 G C 1.077 176.090 174.900 0.189 0.000 1.279 16 G CA -0.004 45.219 45.100 0.205 0.000 1.041 16 G HN 0.591 nan 8.290 nan 0.000 0.539 17 W N -0.161 121.187 121.300 0.080 0.000 2.350 17 W HA -0.051 4.608 4.660 -0.000 0.000 0.289 17 W C 0.918 177.475 176.519 0.063 0.000 1.215 17 W CA 0.181 57.572 57.345 0.077 0.000 1.236 17 W CB -0.873 28.593 29.460 0.009 0.000 1.130 17 W HN 0.206 nan 8.180 nan 0.000 0.541 18 L N 0.822 121.618 121.223 -0.712 0.000 2.478 18 L HA -0.103 4.237 4.340 -0.000 0.000 0.223 18 L C 2.151 178.859 176.870 -0.270 0.000 1.140 18 L CA 1.062 55.478 54.840 -0.707 0.000 0.842 18 L CB -0.430 41.104 42.059 -0.875 0.000 0.953 18 L HN -0.030 nan 8.230 nan 0.000 0.452 19 Q N -0.230 119.491 119.800 -0.130 0.000 2.319 19 Q HA 0.239 4.579 4.340 -0.000 0.000 0.202 19 Q C 0.622 176.642 176.000 0.033 0.000 0.896 19 Q CA 0.003 55.783 55.803 -0.039 0.000 0.942 19 Q CB 0.395 29.124 28.738 -0.014 0.000 1.083 19 Q HN 0.336 nan 8.270 nan 0.000 0.510 20 A N 1.072 123.947 122.820 0.092 0.000 2.425 20 A HA 0.502 4.822 4.320 -0.000 0.000 0.249 20 A C -0.306 177.364 177.584 0.144 0.000 1.084 20 A CA -0.089 52.063 52.037 0.192 0.000 0.781 20 A CB 0.353 19.564 19.000 0.350 0.000 1.019 20 A HN 0.214 nan 8.150 nan 0.000 0.490 21 R N 0.782 121.380 120.500 0.164 0.000 2.532 21 R HA 0.581 4.921 4.340 -0.000 0.000 0.297 21 R C -1.806 174.577 176.300 0.138 0.000 0.984 21 R CA -0.391 55.740 56.100 0.052 0.000 0.884 21 R CB 1.807 32.135 30.300 0.047 0.000 1.182 21 R HN 0.863 nan 8.270 nan 0.000 0.442 22 Y N -2.067 118.227 120.300 -0.010 0.000 2.604 22 Y HA 0.575 5.125 4.550 -0.000 0.000 0.331 22 Y C -1.301 174.529 175.900 -0.118 0.000 1.158 22 Y CA -1.092 56.953 58.100 -0.093 0.000 1.056 22 Y CB 1.703 40.078 38.460 -0.141 0.000 1.330 22 Y HN 0.268 nan 8.280 nan 0.000 0.457 23 T N 3.074 117.603 114.554 -0.042 0.000 2.881 23 T HA 0.530 4.880 4.350 -0.000 0.000 0.291 23 T C -1.348 173.226 174.700 -0.210 0.000 0.990 23 T CA -0.489 61.537 62.100 -0.123 0.000 0.976 23 T CB 0.402 69.169 68.868 -0.167 0.000 0.970 23 T HN 0.477 nan 8.240 nan 0.000 0.438 24 F N 1.834 121.683 119.950 -0.168 0.000 2.408 24 F HA 0.535 5.062 4.527 -0.000 0.000 0.344 24 F C 0.924 176.300 175.800 -0.705 0.000 1.112 24 F CA -0.535 57.199 58.000 -0.442 0.000 1.096 24 F CB 1.434 40.097 39.000 -0.562 0.000 1.129 24 F HN 0.369 nan 8.300 nan 0.000 0.486 25 S N 4.012 119.386 115.700 -0.542 0.000 2.552 25 S HA 0.660 5.130 4.470 -0.000 0.000 0.314 25 S C -1.101 173.234 174.600 -0.441 0.000 1.099 25 S CA -0.557 57.363 58.200 -0.467 0.000 1.070 25 S CB 0.516 63.554 63.200 -0.269 0.000 0.998 25 S HN 0.287 nan 8.310 nan 0.000 0.474 26 F N 0.992 120.959 119.950 0.027 0.000 2.538 26 F HA 0.708 5.235 4.527 -0.000 0.000 0.325 26 F C 1.051 176.822 175.800 -0.049 0.000 1.066 26 F CA -0.996 57.018 58.000 0.023 0.000 0.946 26 F CB 0.844 39.907 39.000 0.104 0.000 1.199 26 F HN 0.624 nan 8.300 nan 0.000 0.473 27 G N -0.951 107.894 108.800 0.075 0.000 2.651 27 G HA2 0.230 4.190 3.960 -0.000 0.000 0.260 27 G HA3 0.230 4.190 3.960 -0.000 0.000 0.260 27 G C -1.541 173.235 174.900 -0.207 0.000 1.216 27 G CA -0.267 44.778 45.100 -0.091 0.000 0.913 27 G HN 0.784 nan 8.290 nan 0.000 0.535 28 H N -0.841 118.067 119.070 -0.270 0.000 2.519 28 H HA 0.483 5.039 4.556 -0.000 0.000 0.316 28 H C -0.908 174.151 175.328 -0.447 0.000 1.065 28 H CA -0.583 55.284 56.048 -0.302 0.000 1.264 28 H CB 0.337 29.965 29.762 -0.223 0.000 1.413 28 H HN 0.344 nan 8.280 nan 0.000 0.465 29 Y N 4.320 124.296 120.300 -0.541 0.000 2.301 29 Y HA 0.273 4.822 4.550 -0.000 0.000 0.328 29 Y C -0.472 175.097 175.900 -0.552 0.000 1.242 29 Y CA 0.048 57.931 58.100 -0.363 0.000 1.323 29 Y CB 0.604 38.917 38.460 -0.246 0.000 1.266 29 Y HN 0.523 nan 8.280 nan 0.000 0.527 30 F N 0.767 120.798 119.950 0.135 0.000 2.588 30 F HA 0.435 4.962 4.527 -0.000 0.000 0.314 30 F C -0.668 175.191 175.800 0.099 0.000 1.069 30 F CA -1.024 57.046 58.000 0.116 0.000 0.931 30 F CB 2.025 41.100 39.000 0.125 0.000 1.260 30 F HN 0.326 nan 8.300 nan 0.000 0.465 31 D N 2.148 122.718 120.400 0.284 0.000 2.931 31 D HA 0.244 4.884 4.640 -0.000 0.000 0.215 31 D C -2.291 174.108 176.300 0.165 0.000 1.297 31 D CA -1.818 52.283 54.000 0.168 0.000 0.892 31 D CB 2.847 43.703 40.800 0.093 0.000 1.642 31 D HN 0.126 nan 8.370 nan 0.000 0.560 32 P HA -0.040 nan 4.420 nan 0.000 0.225 32 P C 0.574 177.934 177.300 0.100 0.000 1.148 32 P CA 0.732 63.897 63.100 0.108 0.000 0.779 32 P CB 0.490 32.234 31.700 0.072 0.000 0.780 33 K N -0.847 119.607 120.400 0.090 0.000 2.358 33 K HA 0.253 4.573 4.320 -0.000 0.000 0.197 33 K C 0.446 177.106 176.600 0.100 0.000 1.025 33 K CA 0.110 56.444 56.287 0.078 0.000 1.104 33 K CB 0.396 32.925 32.500 0.047 0.000 0.855 33 K HN 0.157 nan 8.250 nan 0.000 0.531 34 L N 2.167 123.473 121.223 0.138 0.000 2.529 34 L HA 0.361 4.701 4.340 -0.000 0.000 0.258 34 L C -1.224 175.877 176.870 0.385 0.000 1.032 34 L CA -0.455 54.504 54.840 0.198 0.000 0.899 34 L CB 1.195 43.246 42.059 -0.014 0.000 1.174 34 L HN -0.050 nan 8.230 nan 0.000 0.458 35 L N 2.655 124.121 121.223 0.406 0.000 2.275 35 L HA 0.602 4.942 4.340 -0.000 0.000 0.288 35 L C 1.222 178.139 176.870 0.077 0.000 1.046 35 L CA -0.050 54.938 54.840 0.246 0.000 0.805 35 L CB 1.482 43.632 42.059 0.151 0.000 1.193 35 L HN 0.782 nan 8.230 nan 0.000 0.426 36 G N 1.604 110.463 108.800 0.099 0.000 2.143 36 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.249 36 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.249 36 G C -0.110 174.720 174.900 -0.117 0.000 0.981 36 G CA -0.355 44.731 45.100 -0.024 0.000 0.665 36 G HN 0.458 nan 8.290 nan 0.000 0.528 37 Y N 0.742 121.058 120.300 0.028 0.000 2.300 37 Y HA 0.568 5.118 4.550 -0.000 0.000 0.328 37 Y C 1.072 176.951 175.900 -0.035 0.000 1.270 37 Y CA 0.173 58.274 58.100 0.001 0.000 1.352 37 Y CB 0.858 39.316 38.460 -0.003 0.000 1.286 37 Y HN 0.416 nan 8.280 nan 0.000 0.536 38 A N 1.226 124.141 122.820 0.158 0.000 2.322 38 A HA 0.612 4.932 4.320 -0.000 0.000 0.269 38 A C -0.315 177.294 177.584 0.040 0.000 1.094 38 A CA -0.411 51.684 52.037 0.096 0.000 0.807 38 A CB 0.221 19.275 19.000 0.089 0.000 1.047 38 A HN 0.643 nan 8.150 nan 0.000 0.487 39 S N -0.269 115.454 115.700 0.039 0.000 2.607 39 S HA 0.489 4.959 4.470 -0.000 0.000 0.303 39 S C -0.512 174.175 174.600 0.145 0.000 1.086 39 S CA -0.565 57.683 58.200 0.081 0.000 0.995 39 S CB 1.341 64.548 63.200 0.011 0.000 1.084 39 S HN 0.774 nan 8.310 nan 0.000 0.507 40 L N 3.407 124.737 121.223 0.179 0.000 2.530 40 L HA 0.266 4.606 4.340 -0.000 0.000 0.273 40 L C 1.084 178.107 176.870 0.255 0.000 1.141 40 L CA 0.594 55.541 54.840 0.177 0.000 0.905 40 L CB 0.045 42.167 42.059 0.104 0.000 1.202 40 L HN 0.529 nan 8.230 nan 0.000 0.473 41 R N 3.620 124.243 120.500 0.205 0.000 2.206 41 R HA 0.366 4.706 4.340 -0.000 0.000 0.198 41 R C -0.474 175.808 176.300 -0.031 0.000 0.986 41 R CA 0.303 56.501 56.100 0.164 0.000 1.029 41 R CB 0.154 30.584 30.300 0.216 0.000 0.966 41 R HN 0.459 nan 8.270 nan 0.000 0.487 42 V N 1.243 121.080 119.914 -0.128 0.000 2.932 42 V HA 0.415 4.535 4.120 -0.000 0.000 0.307 42 V C -1.304 174.657 176.094 -0.222 0.000 1.147 42 V CA -0.971 61.074 62.300 -0.425 0.000 0.951 42 V CB 3.085 34.218 31.823 -1.149 0.000 1.031 42 V HN 0.029 nan 8.190 nan 0.000 0.426 43 L N 4.804 125.947 121.223 -0.133 0.000 2.406 43 L HA 0.759 5.099 4.340 -0.000 0.000 0.272 43 L C -0.871 176.073 176.870 0.122 0.000 0.980 43 L CA -0.097 54.771 54.840 0.047 0.000 0.831 43 L CB 1.715 43.852 42.059 0.130 0.000 1.253 43 L HN 0.954 nan 8.230 nan 0.000 0.406 44 N N 2.625 121.329 118.700 0.006 0.000 2.455 44 N HA 0.510 5.250 4.740 -0.000 0.000 0.278 44 N C -1.650 173.726 175.510 -0.223 0.000 1.291 44 N CA -0.837 52.146 53.050 -0.112 0.000 0.780 44 N CB 1.711 40.106 38.487 -0.153 0.000 1.520 44 N HN 0.592 nan 8.380 nan 0.000 0.486 45 Q N 0.236 119.729 119.800 -0.512 0.000 2.304 45 Q HA 0.417 4.757 4.340 -0.000 0.000 0.270 45 Q C -1.532 174.324 176.000 -0.241 0.000 1.035 45 Q CA -0.598 54.959 55.803 -0.409 0.000 0.781 45 Q CB 1.335 29.685 28.738 -0.647 0.000 1.261 45 Q HN 0.604 nan 8.270 nan 0.000 0.444 46 E N 2.101 122.270 120.200 -0.053 0.000 2.343 46 E HA 0.506 4.856 4.350 -0.000 0.000 0.270 46 E C -1.376 175.269 176.600 0.075 0.000 0.895 46 E CA -0.746 55.689 56.400 0.059 0.000 0.767 46 E CB 2.534 32.355 29.700 0.200 0.000 1.248 46 E HN 0.446 nan 8.360 nan 0.000 0.440 47 V N 2.676 122.637 119.914 0.078 0.000 2.444 47 V HA 0.391 4.511 4.120 -0.000 0.000 0.294 47 V C -0.170 175.928 176.094 0.005 0.000 1.022 47 V CA -0.649 61.665 62.300 0.022 0.000 0.850 47 V CB 1.486 33.305 31.823 -0.007 0.000 0.992 47 V HN 0.455 nan 8.190 nan 0.000 0.426 48 L N 4.199 125.381 121.223 -0.069 0.000 2.295 48 L HA 0.729 5.069 4.340 -0.000 0.000 0.285 48 L C 0.764 177.555 176.870 -0.131 0.000 1.035 48 L CA -0.404 54.326 54.840 -0.183 0.000 0.806 48 L CB 1.723 43.589 42.059 -0.321 0.000 1.214 48 L HN 0.789 nan 8.230 nan 0.000 0.426 49 A N 5.795 128.542 122.820 -0.122 0.000 2.406 49 A HA 0.424 4.744 4.320 -0.000 0.000 0.243 49 A C -2.270 175.256 177.584 -0.097 0.000 1.082 49 A CA -1.120 50.863 52.037 -0.091 0.000 0.786 49 A CB -0.475 18.481 19.000 -0.074 0.000 1.029 49 A HN 0.454 nan 8.150 nan 0.000 0.495 50 P HA 0.047 nan 4.420 nan 0.000 0.261 50 P C 1.141 178.393 177.300 -0.080 0.000 1.158 50 P CA 2.223 65.281 63.100 -0.069 0.000 0.758 50 P CB 0.204 31.872 31.700 -0.054 0.000 0.763 51 G N 1.655 110.405 108.800 -0.083 0.000 2.284 51 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.261 51 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.261 51 G C 0.551 175.370 174.900 -0.135 0.000 0.997 51 G CA 0.296 45.338 45.100 -0.096 0.000 0.621 51 G HN 0.886 nan 8.290 nan 0.000 0.534 52 A N -0.207 122.521 122.820 -0.155 0.000 2.296 52 A HA 0.950 5.270 4.320 -0.000 0.000 0.264 52 A C 0.590 178.008 177.584 -0.276 0.000 1.097 52 A CA 0.859 52.772 52.037 -0.208 0.000 0.811 52 A CB 0.916 19.784 19.000 -0.220 0.000 1.072 52 A HN 2.332 nan 8.150 nan 0.000 0.495 53 A N 0.229 122.854 122.820 -0.325 0.000 2.508 53 A HA 0.523 4.843 4.320 -0.000 0.000 0.297 53 A C -0.831 176.646 177.584 -0.179 0.000 1.036 53 A CA -0.738 51.115 52.037 -0.306 0.000 0.957 53 A CB -0.149 18.556 19.000 -0.492 0.000 1.428 53 A HN 0.661 nan 8.150 nan 0.000 0.393 54 F N 1.623 121.601 119.950 0.048 0.000 2.595 54 F HA 0.301 4.827 4.527 -0.000 0.000 0.359 54 F C 1.541 177.383 175.800 0.070 0.000 1.147 54 F CA 0.812 58.848 58.000 0.060 0.000 1.341 54 F CB 0.617 39.673 39.000 0.093 0.000 1.104 54 F HN 0.712 nan 8.300 nan 0.000 0.603 55 Q N 2.887 122.842 119.800 0.258 0.000 2.340 55 Q HA 0.445 4.785 4.340 -0.000 0.000 0.249 55 Q C -2.661 173.417 176.000 0.131 0.000 0.957 55 Q CA -2.011 53.880 55.803 0.146 0.000 0.882 55 Q CB 0.100 28.890 28.738 0.086 0.000 1.235 55 Q HN 0.292 nan 8.270 nan 0.000 0.439 56 P HA -0.015 nan 4.420 nan 0.000 0.266 56 P C -1.212 176.086 177.300 -0.002 0.000 1.193 56 P CA 0.125 63.261 63.100 0.060 0.000 0.770 56 P CB 0.406 32.124 31.700 0.030 0.000 0.836 57 R N -0.692 119.772 120.500 -0.060 0.000 2.680 57 R HA 0.696 5.036 4.340 -0.000 0.000 0.269 57 R C -0.780 175.369 176.300 -0.252 0.000 1.026 57 R CA -0.923 55.075 56.100 -0.170 0.000 0.889 57 R CB 0.729 30.881 30.300 -0.246 0.000 1.241 57 R HN 0.416 nan 8.270 nan 0.000 0.463 58 T N -1.059 113.362 114.554 -0.221 0.000 2.874 58 T HA 0.472 4.822 4.350 -0.000 0.000 0.281 58 T C -0.576 173.897 174.700 -0.377 0.000 0.994 58 T CA -0.362 61.641 62.100 -0.162 0.000 1.015 58 T CB 0.658 69.495 68.868 -0.051 0.000 1.028 58 T HN 0.428 nan 8.240 nan 0.000 0.523 59 Y N 0.576 120.839 120.300 -0.062 0.000 2.485 59 Y HA 0.504 5.054 4.550 -0.000 0.000 0.345 59 Y C -2.021 173.784 175.900 -0.160 0.000 0.998 59 Y CA -2.496 55.454 58.100 -0.250 0.000 1.059 59 Y CB 1.937 40.111 38.460 -0.477 0.000 1.234 59 Y HN 0.546 nan 8.280 nan 0.000 0.461 60 P HA 0.183 nan 4.420 nan 0.000 0.232 60 P C -1.027 176.287 177.300 0.023 0.000 1.814 60 P CA -0.402 62.726 63.100 0.046 0.000 1.085 60 P CB 0.135 31.900 31.700 0.108 0.000 1.901 61 K N -0.270 120.128 120.400 -0.003 0.000 3.257 61 K HA -0.107 4.213 4.320 -0.000 0.000 0.270 61 K C 0.163 176.741 176.600 -0.036 0.000 0.984 61 K CA 0.774 57.050 56.287 -0.019 0.000 0.739 61 K CB -1.744 30.751 32.500 -0.009 0.000 1.351 61 K HN 0.462 nan 8.250 nan 0.000 0.463 62 V N -2.865 116.985 119.914 -0.107 0.000 3.049 62 V HA 0.612 4.732 4.120 -0.000 0.000 0.309 62 V C -0.379 175.537 176.094 -0.296 0.000 1.148 62 V CA -1.219 60.992 62.300 -0.149 0.000 0.990 62 V CB 2.520 34.263 31.823 -0.133 0.000 1.039 62 V HN 0.022 nan 8.190 nan 0.000 0.430 63 D N 2.608 122.858 120.400 -0.248 0.000 2.217 63 D HA 0.646 5.286 4.640 -0.000 0.000 0.248 63 D C -0.638 175.439 176.300 -0.372 0.000 1.008 63 D CA -0.192 53.617 54.000 -0.319 0.000 0.914 63 D CB 2.070 42.750 40.800 -0.201 0.000 1.182 63 D HN 0.463 nan 8.370 nan 0.000 0.451 64 I N 1.870 122.163 120.570 -0.462 0.000 2.406 64 I HA 0.349 4.519 4.170 -0.000 0.000 0.290 64 I C -0.269 175.692 176.117 -0.261 0.000 0.999 64 I CA -0.609 60.425 61.300 -0.444 0.000 1.124 64 I CB 1.292 38.855 38.000 -0.730 0.000 1.289 64 I HN 0.179 nan 8.210 nan 0.000 0.441 65 L N 7.220 128.363 121.223 -0.134 0.000 2.325 65 L HA 0.518 4.858 4.340 -0.000 0.000 0.281 65 L C -0.809 176.018 176.870 -0.073 0.000 1.004 65 L CA -0.359 54.414 54.840 -0.112 0.000 0.823 65 L CB 1.021 43.037 42.059 -0.071 0.000 1.236 65 L HN 0.490 nan 8.230 nan 0.000 0.415 66 N N 3.821 122.450 118.700 -0.118 0.000 2.399 66 N HA 0.464 5.204 4.740 -0.000 0.000 0.295 66 N C -1.151 174.326 175.510 -0.055 0.000 1.048 66 N CA -0.362 52.643 53.050 -0.074 0.000 0.886 66 N CB 2.600 40.997 38.487 -0.151 0.000 1.185 66 N HN 0.229 nan 8.380 nan 0.000 0.487 67 V N 3.467 123.378 119.914 -0.006 0.000 2.350 67 V HA 0.317 4.437 4.120 -0.000 0.000 0.285 67 V C 0.062 176.174 176.094 0.031 0.000 1.014 67 V CA -0.828 61.465 62.300 -0.011 0.000 0.831 67 V CB 1.144 32.959 31.823 -0.015 0.000 1.000 67 V HN 0.460 nan 8.190 nan 0.000 0.433 68 I N 6.143 126.732 120.570 0.032 0.000 2.436 68 I HA 0.156 4.326 4.170 -0.000 0.000 0.289 68 I C 1.039 177.190 176.117 0.057 0.000 1.083 68 I CA 0.422 61.758 61.300 0.060 0.000 1.372 68 I CB 0.769 38.813 38.000 0.072 0.000 1.408 68 I HN 0.573 nan 8.210 nan 0.000 0.516 69 L N 3.905 125.162 121.223 0.057 0.000 2.298 69 L HA 0.183 4.523 4.340 -0.000 0.000 0.209 69 L C 0.234 177.096 176.870 -0.014 0.000 1.084 69 L CA 0.645 55.522 54.840 0.062 0.000 0.816 69 L CB 0.062 42.151 42.059 0.050 0.000 0.967 69 L HN 0.591 nan 8.230 nan 0.000 0.460 70 D N -1.471 118.904 120.400 -0.042 0.000 2.886 70 D HA 0.495 5.135 4.640 -0.000 0.000 0.216 70 D C -0.110 176.170 176.300 -0.032 0.000 1.256 70 D CA 0.709 54.671 54.000 -0.063 0.000 0.844 70 D CB 1.707 42.415 40.800 -0.154 0.000 1.669 70 D HN 0.176 nan 8.370 nan 0.000 0.513 71 G N 2.453 111.242 108.800 -0.018 0.000 2.527 71 G HA2 0.084 4.044 3.960 -0.000 0.000 0.227 71 G HA3 0.084 4.044 3.960 -0.000 0.000 0.227 71 G C -0.998 173.910 174.900 0.013 0.000 1.291 71 G CA 0.179 45.273 45.100 -0.010 0.000 0.904 71 G HN 0.882 nan 8.290 nan 0.000 0.577 72 E N -1.277 118.930 120.200 0.012 0.000 2.372 72 E HA 0.732 5.082 4.350 -0.000 0.000 0.279 72 E C -0.543 176.065 176.600 0.013 0.000 0.946 72 E CA -0.625 55.792 56.400 0.029 0.000 0.769 72 E CB 1.752 31.465 29.700 0.022 0.000 1.230 72 E HN 2.082 nan 8.360 nan 0.000 0.442 73 A N 1.641 124.480 122.820 0.032 0.000 2.572 73 A HA 0.645 4.965 4.320 -0.000 0.000 0.295 73 A C -1.427 176.093 177.584 -0.106 0.000 1.072 73 A CA -0.753 51.240 52.037 -0.074 0.000 0.691 73 A CB 2.042 20.975 19.000 -0.113 0.000 1.291 73 A HN 0.719 nan 8.150 nan 0.000 0.404 74 E N 0.370 120.416 120.200 -0.257 0.000 2.195 74 E HA 0.636 4.986 4.350 -0.000 0.000 0.271 74 E C -1.989 174.303 176.600 -0.513 0.000 0.923 74 E CA -0.396 55.879 56.400 -0.209 0.000 0.790 74 E CB 1.122 30.757 29.700 -0.107 0.000 1.155 74 E HN 0.540 nan 8.360 nan 0.000 0.402 75 Y N 2.713 123.008 120.300 -0.010 0.000 2.328 75 Y HA 0.467 5.017 4.550 -0.000 0.000 0.336 75 Y C 0.009 175.921 175.900 0.020 0.000 0.960 75 Y CA -0.818 57.289 58.100 0.013 0.000 1.134 75 Y CB 1.594 40.092 38.460 0.064 0.000 1.166 75 Y HN 0.312 nan 8.280 nan 0.000 0.464 76 R N 1.878 122.417 120.500 0.065 0.000 2.807 76 R HA 0.464 4.804 4.340 -0.000 0.000 0.276 76 R C -1.394 174.934 176.300 0.046 0.000 0.979 76 R CA -1.074 55.055 56.100 0.048 0.000 0.928 76 R CB 1.974 32.236 30.300 -0.063 0.000 1.191 76 R HN 0.738 nan 8.270 nan 0.000 0.471 77 D N -0.995 119.392 120.400 -0.022 0.000 2.450 77 D HA 0.103 4.743 4.640 -0.000 0.000 0.238 77 D C 0.429 176.617 176.300 -0.187 0.000 1.020 77 D CA -0.865 52.996 54.000 -0.232 0.000 1.010 77 D CB 1.171 41.706 40.800 -0.442 0.000 1.342 77 D HN 0.355 nan 8.370 nan 0.000 0.530 78 S N -0.739 114.806 115.700 -0.258 0.000 2.547 78 S HA -0.089 4.381 4.470 -0.000 0.000 0.235 78 S C 0.798 175.334 174.600 -0.105 0.000 0.980 78 S CA 0.316 58.425 58.200 -0.151 0.000 0.941 78 S CB -0.318 62.793 63.200 -0.148 0.000 0.763 78 S HN 0.499 nan 8.310 nan 0.000 0.532 79 E N 0.714 120.848 120.200 -0.111 0.000 2.474 79 E HA 0.255 4.605 4.350 -0.000 0.000 0.195 79 E C 1.407 177.992 176.600 -0.026 0.000 1.039 79 E CA 0.503 56.866 56.400 -0.061 0.000 0.881 79 E CB 0.159 29.823 29.700 -0.059 0.000 0.970 79 E HN 0.660 nan 8.360 nan 0.000 0.486 80 G N 1.559 110.351 108.800 -0.013 0.000 2.213 80 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.236 80 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.236 80 G C 0.176 175.136 174.900 0.100 0.000 0.991 80 G CA -0.058 45.067 45.100 0.041 0.000 0.629 80 G HN 0.355 nan 8.290 nan 0.000 0.517 81 N N 1.051 119.775 118.700 0.039 0.000 2.492 81 N HA 0.527 5.267 4.740 -0.000 0.000 0.260 81 N C -0.029 175.527 175.510 0.077 0.000 1.215 81 N CA 0.679 53.732 53.050 0.005 0.000 0.923 81 N CB 0.328 38.811 38.487 -0.007 0.000 1.092 81 N HN 0.844 nan 8.380 nan 0.000 0.448 82 H N -1.629 117.458 119.070 0.029 0.000 3.012 82 H HA 0.767 5.323 4.556 -0.000 0.000 0.367 82 H C -1.543 173.818 175.328 0.056 0.000 1.211 82 H CA -1.149 54.924 56.048 0.040 0.000 1.139 82 H CB 1.140 30.909 29.762 0.012 0.000 1.838 82 H HN 0.283 nan 8.280 nan 0.000 0.550 83 V N 1.465 121.494 119.914 0.191 0.000 3.000 83 V HA 0.333 4.453 4.120 -0.000 0.000 0.300 83 V C -1.654 174.573 176.094 0.221 0.000 1.251 83 V CA -0.478 61.912 62.300 0.150 0.000 0.972 83 V CB 2.327 34.195 31.823 0.075 0.000 1.065 83 V HN 0.994 nan 8.190 nan 0.000 0.431 84 Q N 3.388 123.291 119.800 0.172 0.000 2.274 84 Q HA 0.866 5.206 4.340 -0.000 0.000 0.260 84 Q C -0.654 175.442 176.000 0.160 0.000 0.974 84 Q CA -0.489 55.413 55.803 0.165 0.000 0.876 84 Q CB 2.309 31.108 28.738 0.102 0.000 1.297 84 Q HN 1.059 nan 8.270 nan 0.000 0.446 85 A N 1.519 124.459 122.820 0.200 0.000 2.381 85 A HA 0.686 5.006 4.320 -0.000 0.000 0.299 85 A C -0.834 176.823 177.584 0.121 0.000 1.049 85 A CA -0.586 51.539 52.037 0.147 0.000 0.715 85 A CB 1.510 20.601 19.000 0.152 0.000 1.222 85 A HN 0.619 nan 8.150 nan 0.000 0.428 86 S N 0.656 116.401 115.700 0.075 0.000 2.745 86 S HA 0.756 5.226 4.470 -0.000 0.000 0.292 86 S C 0.661 175.292 174.600 0.051 0.000 1.133 86 S CA -0.094 58.141 58.200 0.058 0.000 0.998 86 S CB 1.434 64.660 63.200 0.044 0.000 1.087 86 S HN 1.643 nan 8.310 nan 0.000 0.551 87 A N 0.066 122.913 122.820 0.044 0.000 2.565 87 A HA 0.454 4.774 4.320 -0.000 0.000 0.237 87 A C 1.445 179.057 177.584 0.048 0.000 1.053 87 A CA 0.545 52.610 52.037 0.046 0.000 0.755 87 A CB -1.289 17.736 19.000 0.042 0.000 0.980 87 A HN 1.911 nan 8.150 nan 0.000 0.506 88 G N 1.463 110.291 108.800 0.047 0.000 2.176 88 G HA2 -0.170 3.789 3.960 -0.000 0.000 0.232 88 G HA3 -0.170 3.789 3.960 -0.000 0.000 0.232 88 G C -0.056 174.849 174.900 0.010 0.000 0.986 88 G CA 0.437 45.560 45.100 0.039 0.000 0.643 88 G HN 0.880 nan 8.290 nan 0.000 0.522 89 E N 0.056 120.259 120.200 0.005 0.000 2.207 89 E HA 0.702 5.052 4.350 -0.000 0.000 0.270 89 E C 0.036 176.615 176.600 -0.035 0.000 0.927 89 E CA -0.227 56.167 56.400 -0.011 0.000 0.799 89 E CB 1.949 31.653 29.700 0.006 0.000 1.172 89 E HN 0.640 nan 8.360 nan 0.000 0.404 90 A N 2.216 125.003 122.820 -0.055 0.000 2.337 90 A HA 0.638 4.958 4.320 -0.000 0.000 0.329 90 A C -1.388 176.145 177.584 -0.086 0.000 1.146 90 A CA -0.583 51.409 52.037 -0.074 0.000 0.800 90 A CB 0.787 19.737 19.000 -0.083 0.000 1.220 90 A HN 0.405 nan 8.150 nan 0.000 0.472 91 L N 2.353 123.501 121.223 -0.124 0.000 2.385 91 L HA 0.792 5.132 4.340 -0.000 0.000 0.273 91 L C -1.536 175.224 176.870 -0.183 0.000 0.990 91 L CA -0.621 54.119 54.840 -0.167 0.000 0.821 91 L CB 1.781 43.676 42.059 -0.272 0.000 1.279 91 L HN 0.643 nan 8.230 nan 0.000 0.412 92 L N 5.701 126.827 121.223 -0.161 0.000 2.305 92 L HA 0.621 4.961 4.340 -0.000 0.000 0.284 92 L C -1.498 175.261 176.870 -0.184 0.000 1.013 92 L CA -0.169 54.569 54.840 -0.169 0.000 0.819 92 L CB 1.362 43.340 42.059 -0.135 0.000 1.227 92 L HN 0.628 nan 8.230 nan 0.000 0.417 93 L N 4.604 125.683 121.223 -0.239 0.000 2.280 93 L HA 0.470 4.810 4.340 -0.000 0.000 0.287 93 L C 0.011 176.725 176.870 -0.260 0.000 1.023 93 L CA -0.368 54.328 54.840 -0.240 0.000 0.819 93 L CB 1.495 43.357 42.059 -0.328 0.000 1.212 93 L HN 0.584 nan 8.230 nan 0.000 0.420 94 S N 1.633 117.232 115.700 -0.168 0.000 2.473 94 S HA 0.236 4.706 4.470 -0.000 0.000 0.312 94 S C 0.460 174.989 174.600 -0.117 0.000 1.087 94 S CA -0.675 57.437 58.200 -0.146 0.000 1.077 94 S CB 0.488 63.630 63.200 -0.097 0.000 1.065 94 S HN 0.715 nan 8.310 nan 0.000 0.510 95 T N 2.020 116.458 114.554 -0.192 0.000 2.849 95 T HA 0.477 4.827 4.350 -0.000 0.000 0.284 95 T C -0.336 174.387 174.700 0.039 0.000 1.004 95 T CA -0.805 61.220 62.100 -0.126 0.000 1.021 95 T CB 0.548 69.186 68.868 -0.382 0.000 1.013 95 T HN 0.526 nan 8.240 nan 0.000 0.527 96 Q N 0.882 120.801 119.800 0.198 0.000 2.353 96 Q HA 0.414 4.754 4.340 -0.000 0.000 0.268 96 Q C -2.795 173.279 176.000 0.124 0.000 1.045 96 Q CA -2.440 53.436 55.803 0.121 0.000 0.811 96 Q CB 1.727 30.526 28.738 0.101 0.000 1.305 96 Q HN 0.459 nan 8.270 nan 0.000 0.447 97 P HA -0.110 nan 4.420 nan 0.000 0.257 97 P C 0.619 177.943 177.300 0.040 0.000 1.162 97 P CA 1.565 64.693 63.100 0.047 0.000 0.762 97 P CB 0.143 31.857 31.700 0.023 0.000 0.753 98 G N 1.529 110.352 108.800 0.039 0.000 2.162 98 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.260 98 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.260 98 G C 0.165 175.058 174.900 -0.012 0.000 0.976 98 G CA -0.078 45.028 45.100 0.011 0.000 0.655 98 G HN 0.539 nan 8.290 nan 0.000 0.533 99 V N 0.932 120.850 119.914 0.005 0.000 2.509 99 V HA 0.639 4.759 4.120 -0.000 0.000 0.284 99 V C 0.749 176.711 176.094 -0.220 0.000 1.047 99 V CA -0.122 62.096 62.300 -0.137 0.000 0.952 99 V CB 1.765 33.480 31.823 -0.179 0.000 0.988 99 V HN 0.301 nan 8.190 nan 0.000 0.469 100 S N 3.198 118.705 115.700 -0.323 0.000 2.541 100 S HA 0.716 5.186 4.470 -0.000 0.000 0.283 100 S C -1.164 173.173 174.600 -0.438 0.000 1.196 100 S CA -0.275 57.780 58.200 -0.243 0.000 1.062 100 S CB 0.703 63.824 63.200 -0.130 0.000 1.009 100 S HN 0.527 nan 8.310 nan 0.000 0.502 101 Y N 0.942 121.230 120.300 -0.020 0.000 2.425 101 Y HA 0.519 5.069 4.550 -0.000 0.000 0.344 101 Y C 0.384 176.330 175.900 0.076 0.000 0.969 101 Y CA -0.710 57.432 58.100 0.070 0.000 1.052 101 Y CB 1.893 40.486 38.460 0.221 0.000 1.215 101 Y HN 0.664 nan 8.280 nan 0.000 0.451 102 S N 1.627 117.455 115.700 0.214 0.000 2.568 102 S HA 0.714 5.184 4.470 -0.000 0.000 0.293 102 S C -1.179 173.463 174.600 0.070 0.000 1.089 102 S CA -0.877 57.416 58.200 0.156 0.000 0.945 102 S CB 2.319 65.579 63.200 0.099 0.000 1.077 102 S HN 0.728 nan 8.310 nan 0.000 0.485 103 E N 1.321 121.597 120.200 0.126 0.000 2.244 103 E HA 0.429 4.779 4.350 -0.000 0.000 0.260 103 E C -1.715 174.927 176.600 0.070 0.000 0.884 103 E CA -0.654 55.691 56.400 -0.093 0.000 0.777 103 E CB 0.808 30.619 29.700 0.184 0.000 1.197 103 E HN 0.806 nan 8.360 nan 0.000 0.416 104 H N 2.265 121.163 119.070 -0.286 0.000 2.538 104 H HA 0.281 4.837 4.556 -0.000 0.000 0.353 104 H C -0.465 174.727 175.328 -0.227 0.000 1.109 104 H CA -1.166 54.751 56.048 -0.218 0.000 1.192 104 H CB 1.429 31.100 29.762 -0.150 0.000 1.555 104 H HN 0.472 nan 8.280 nan 0.000 0.518 105 N N 2.626 121.278 118.700 -0.081 0.000 2.452 105 N HA -0.003 4.737 4.740 -0.000 0.000 0.266 105 N C 0.761 176.241 175.510 -0.050 0.000 1.175 105 N CA 0.030 53.028 53.050 -0.087 0.000 0.945 105 N CB 0.565 38.981 38.487 -0.118 0.000 1.063 105 N HN 0.615 nan 8.380 nan 0.000 0.472 106 L N 1.227 122.428 121.223 -0.037 0.000 2.376 106 L HA 0.021 4.361 4.340 -0.000 0.000 0.219 106 L C 1.056 177.911 176.870 -0.026 0.000 1.133 106 L CA 0.455 55.283 54.840 -0.021 0.000 0.816 106 L CB -0.199 41.854 42.059 -0.011 0.000 0.933 106 L HN 0.426 nan 8.230 nan 0.000 0.449 107 S N -0.393 115.286 115.700 -0.034 0.000 2.525 107 S HA 0.189 4.659 4.470 -0.000 0.000 0.278 107 S C 0.979 175.553 174.600 -0.042 0.000 1.234 107 S CA -0.664 57.516 58.200 -0.033 0.000 1.058 107 S CB 0.996 64.177 63.200 -0.031 0.000 0.983 107 S HN 0.148 nan 8.310 nan 0.000 0.495 108 K N 2.893 123.271 120.400 -0.037 0.000 2.356 108 K HA 0.076 4.396 4.320 -0.000 0.000 0.195 108 K C 0.193 176.770 176.600 -0.038 0.000 1.037 108 K CA 0.681 56.943 56.287 -0.041 0.000 1.014 108 K CB 0.109 32.587 32.500 -0.037 0.000 0.815 108 K HN 0.526 nan 8.250 nan 0.000 0.507 109 D N 0.573 120.953 120.400 -0.033 0.000 2.338 109 D HA 0.043 4.683 4.640 -0.000 0.000 0.224 109 D C 0.059 176.339 176.300 -0.034 0.000 0.967 109 D CA 0.875 54.856 54.000 -0.030 0.000 0.896 109 D CB 0.451 41.237 40.800 -0.024 0.000 1.028 109 D HN -0.061 nan 8.370 nan 0.000 0.493 110 K N 0.902 121.281 120.400 -0.036 0.000 2.318 110 K HA 0.401 4.720 4.320 -0.000 0.000 0.249 110 K C -2.656 173.916 176.600 -0.048 0.000 0.942 110 K CA -1.911 54.353 56.287 -0.039 0.000 0.808 110 K CB 2.644 35.124 32.500 -0.032 0.000 1.189 110 K HN -0.072 nan 8.250 nan 0.000 0.428 111 P HA 0.232 nan 4.420 nan 0.000 0.279 111 P C -1.075 176.188 177.300 -0.062 0.000 1.282 111 P CA -0.643 62.419 63.100 -0.063 0.000 0.788 111 P CB 0.742 32.403 31.700 -0.065 0.000 1.139 112 L N -0.444 120.740 121.223 -0.065 0.000 2.386 112 L HA 0.597 4.937 4.340 -0.000 0.000 0.271 112 L C -1.040 175.807 176.870 -0.039 0.000 0.993 112 L CA 0.046 54.857 54.840 -0.047 0.000 0.819 112 L CB 1.996 44.031 42.059 -0.040 0.000 1.294 112 L HN 0.268 nan 8.230 nan 0.000 0.414 113 T N 4.119 118.651 114.554 -0.038 0.000 2.848 113 T HA 0.839 5.188 4.350 -0.000 0.000 0.285 113 T C -1.052 173.654 174.700 0.010 0.000 0.995 113 T CA -0.651 61.427 62.100 -0.037 0.000 0.970 113 T CB 1.425 70.219 68.868 -0.123 0.000 0.976 113 T HN 0.794 nan 8.240 nan 0.000 0.441 114 R N 1.655 122.183 120.500 0.047 0.000 2.643 114 R HA 0.735 5.075 4.340 -0.000 0.000 0.269 114 R C -1.265 175.075 176.300 0.067 0.000 1.037 114 R CA -0.947 55.200 56.100 0.079 0.000 0.894 114 R CB 1.298 31.679 30.300 0.136 0.000 1.238 114 R HN 0.620 nan 8.270 nan 0.000 0.459 115 M N 1.814 121.457 119.600 0.072 0.000 2.423 115 M HA 0.417 4.897 4.480 -0.000 0.000 0.335 115 M C -1.181 175.161 176.300 0.069 0.000 1.177 115 M CA -0.325 55.011 55.300 0.060 0.000 1.038 115 M CB 1.851 34.514 32.600 0.105 0.000 1.641 115 M HN 0.831 nan 8.290 nan 0.000 0.455 116 Q N 3.693 123.535 119.800 0.069 0.000 2.305 116 Q HA 0.539 4.879 4.340 -0.000 0.000 0.271 116 Q C -2.268 173.798 176.000 0.110 0.000 1.046 116 Q CA -0.815 55.049 55.803 0.101 0.000 0.798 116 Q CB 1.943 30.775 28.738 0.156 0.000 1.286 116 Q HN 0.723 nan 8.270 nan 0.000 0.435 117 L N 2.972 124.273 121.223 0.130 0.000 2.334 117 L HA 0.612 4.952 4.340 -0.000 0.000 0.276 117 L C -1.270 175.777 176.870 0.294 0.000 1.014 117 L CA -0.182 54.740 54.840 0.136 0.000 0.815 117 L CB 1.251 43.357 42.059 0.078 0.000 1.268 117 L HN 0.589 nan 8.230 nan 0.000 0.428 118 W N 4.417 125.678 121.300 -0.066 0.000 2.529 118 W HA 0.696 5.356 4.660 0.000 0.000 0.321 118 W C -0.819 175.671 176.519 -0.047 0.000 1.047 118 W CA -0.960 56.328 57.345 -0.096 0.000 1.216 118 W CB 0.860 30.272 29.460 -0.079 0.000 1.357 118 W HN 0.177 nan 8.180 nan 0.000 0.489 119 L N 3.663 124.968 121.223 0.136 0.000 2.346 119 L HA 0.357 4.697 4.340 -0.000 0.000 0.276 119 L C 0.389 177.304 176.870 0.074 0.000 1.006 119 L CA -1.052 53.844 54.840 0.094 0.000 0.817 119 L CB 1.352 43.430 42.059 0.032 0.000 1.272 119 L HN 0.220 nan 8.230 nan 0.000 0.421 120 D N 1.928 122.393 120.400 0.107 0.000 2.478 120 D HA 0.303 4.943 4.640 -0.000 0.000 0.234 120 D C -0.081 176.238 176.300 0.031 0.000 1.154 120 D CA 0.484 54.537 54.000 0.089 0.000 0.874 120 D CB 1.492 42.386 40.800 0.157 0.000 1.198 120 D HN 0.619 nan 8.370 nan 0.000 0.455 124 Q N 0.851 120.637 119.800 -0.023 0.000 2.389 124 Q HA 0.128 4.468 4.340 -0.000 0.000 0.204 124 Q C 0.875 176.859 176.000 -0.027 0.000 0.944 124 Q CA 0.617 56.407 55.803 -0.021 0.000 0.908 124 Q CB 0.384 29.110 28.738 -0.019 0.000 1.002 124 Q HN 0.461 nan 8.270 nan 0.000 0.493 125 R N 1.734 122.214 120.500 -0.034 0.000 2.489 125 R HA 0.061 4.401 4.340 -0.000 0.000 0.287 125 R C -0.098 176.179 176.300 -0.039 0.000 1.053 125 R CA 0.129 56.206 56.100 -0.040 0.000 1.036 125 R CB 0.402 30.673 30.300 -0.050 0.000 0.966 125 R HN 0.163 nan 8.270 nan 0.000 0.432 126 E N 2.055 122.233 120.200 -0.036 0.000 2.384 126 E HA 0.012 4.362 4.350 -0.000 0.000 0.266 126 E C -0.418 176.155 176.600 -0.045 0.000 1.012 126 E CA 0.240 56.618 56.400 -0.035 0.000 0.901 126 E CB 0.584 30.266 29.700 -0.031 0.000 0.967 126 E HN 0.347 nan 8.360 nan 0.000 0.435 127 N N 2.066 120.740 118.700 -0.044 0.000 2.815 127 N HA 0.249 4.989 4.740 -0.000 0.000 0.253 127 N C -2.909 172.572 175.510 -0.048 0.000 1.202 127 N CA -1.372 51.646 53.050 -0.054 0.000 0.925 127 N CB 1.348 39.794 38.487 -0.067 0.000 1.622 127 N HN 0.087 nan 8.380 nan 0.000 0.497 128 P HA 0.181 nan 4.420 nan 0.000 0.268 128 P C 0.914 178.187 177.300 -0.046 0.000 1.205 128 P CA -0.240 62.834 63.100 -0.045 0.000 0.771 128 P CB 0.679 32.351 31.700 -0.048 0.000 0.858 129 L N 1.458 122.662 121.223 -0.033 0.000 2.042 129 L HA -0.064 4.276 4.340 -0.000 0.000 0.210 129 L C 0.924 177.773 176.870 -0.036 0.000 1.076 129 L CA 1.510 56.338 54.840 -0.020 0.000 0.749 129 L CB -0.267 41.793 42.059 0.002 0.000 0.893 129 L HN 0.386 nan 8.230 nan 0.000 0.432 130 I N -1.089 119.454 120.570 -0.045 0.000 2.534 130 I HA 0.262 4.432 4.170 -0.000 0.000 0.288 130 I C -0.930 175.149 176.117 -0.063 0.000 1.077 130 I CA -0.412 60.853 61.300 -0.058 0.000 1.051 130 I CB 2.120 40.092 38.000 -0.046 0.000 1.234 130 I HN 0.033 nan 8.210 nan 0.000 0.425 131 Q N 5.408 125.163 119.800 -0.075 0.000 2.397 131 Q HA 0.623 4.963 4.340 -0.000 0.000 0.275 131 Q C -1.356 174.601 176.000 -0.071 0.000 1.090 131 Q CA -1.124 54.639 55.803 -0.067 0.000 0.809 131 Q CB 3.686 32.383 28.738 -0.069 0.000 1.362 131 Q HN 0.425 nan 8.270 nan 0.000 0.431 132 K N 1.256 121.624 120.400 -0.053 0.000 2.395 132 K HA 0.692 5.012 4.320 -0.000 0.000 0.247 132 K C -1.567 175.010 176.600 -0.037 0.000 0.973 132 K CA -0.864 55.393 56.287 -0.049 0.000 0.828 132 K CB 2.363 34.843 32.500 -0.032 0.000 1.272 132 K HN 0.499 nan 8.250 nan 0.000 0.439 133 L N 0.646 121.848 121.223 -0.035 0.000 2.436 133 L HA 0.586 4.926 4.340 -0.000 0.000 0.268 133 L C -1.375 175.485 176.870 -0.015 0.000 0.974 133 L CA -0.492 54.334 54.840 -0.023 0.000 0.826 133 L CB 1.935 43.977 42.059 -0.027 0.000 1.291 133 L HN 0.789 nan 8.230 nan 0.000 0.406 134 A N 5.809 128.628 122.820 -0.001 0.000 2.302 134 A HA 0.512 4.832 4.320 -0.000 0.000 0.295 134 A C -0.371 177.223 177.584 0.017 0.000 1.235 134 A CA -0.470 51.572 52.037 0.009 0.000 0.876 134 A CB -0.017 18.993 19.000 0.017 0.000 1.133 134 A HN 0.743 nan 8.150 nan 0.000 0.533 135 L N 2.969 124.199 121.223 0.012 0.000 2.462 135 L HA 0.028 4.368 4.340 -0.000 0.000 0.272 135 L C 1.365 178.283 176.870 0.080 0.000 1.166 135 L CA -0.389 54.474 54.840 0.038 0.000 0.880 135 L CB 0.270 42.321 42.059 -0.015 0.000 1.142 135 L HN 0.984 nan 8.230 nan 0.000 0.473 136 N N 3.764 122.523 118.700 0.098 0.000 2.457 136 N HA -0.117 4.623 4.740 -0.000 0.000 0.180 136 N C 0.765 176.333 175.510 0.096 0.000 1.050 136 N CA 0.395 53.496 53.050 0.084 0.000 0.906 136 N CB 0.109 38.636 38.487 0.066 0.000 0.968 136 N HN 0.600 nan 8.380 nan 0.000 0.445 137 M N -1.660 118.029 119.600 0.148 0.000 2.872 137 M HA -0.106 4.374 4.480 -0.000 0.000 0.200 137 M C 0.587 176.916 176.300 0.049 0.000 0.582 137 M CA 0.793 56.168 55.300 0.126 0.000 0.706 137 M CB -2.568 30.101 32.600 0.114 0.000 2.560 137 M HN 0.395 nan 8.290 nan 0.000 0.476 138 G N 0.371 109.198 108.800 0.045 0.000 2.563 138 G HA2 0.359 4.319 3.960 -0.000 0.000 0.283 138 G HA3 0.359 4.319 3.960 -0.000 0.000 0.283 138 G C 0.928 175.816 174.900 -0.021 0.000 1.309 138 G CA -0.057 45.051 45.100 0.012 0.000 1.022 138 G HN 0.436 nan 8.290 nan 0.000 0.501 139 K N -0.594 119.786 120.400 -0.033 0.000 2.044 139 K HA -0.115 4.205 4.320 -0.000 0.000 0.210 139 K C 0.888 177.465 176.600 -0.039 0.000 1.049 139 K CA 1.712 57.965 56.287 -0.057 0.000 0.927 139 K CB -0.159 32.299 32.500 -0.070 0.000 0.713 139 K HN 0.706 nan 8.250 nan 0.000 0.443 140 Q N -0.180 119.620 119.800 -0.001 0.000 2.340 140 Q HA 0.348 4.688 4.340 -0.000 0.000 0.276 140 Q C -1.525 174.557 176.000 0.136 0.000 1.048 140 Q CA -0.898 54.961 55.803 0.094 0.000 0.832 140 Q CB 2.034 30.836 28.738 0.107 0.000 1.373 140 Q HN -0.025 nan 8.270 nan 0.000 0.409 141 Q N 2.100 122.028 119.800 0.214 0.000 2.347 141 Q HA 0.446 4.785 4.340 -0.000 0.000 0.271 141 Q C -1.775 174.378 176.000 0.255 0.000 1.064 141 Q CA -1.055 54.870 55.803 0.204 0.000 0.800 141 Q CB 2.121 30.963 28.738 0.172 0.000 1.304 141 Q HN 0.796 nan 8.270 nan 0.000 0.438 142 L N 6.243 127.591 121.223 0.209 0.000 2.325 142 L HA 0.248 4.588 4.340 -0.000 0.000 0.284 142 L C 0.160 177.054 176.870 0.040 0.000 1.089 142 L CA 0.597 55.487 54.840 0.083 0.000 0.836 142 L CB 0.498 42.627 42.059 0.117 0.000 1.184 142 L HN 0.829 nan 8.230 nan 0.000 0.444 143 I N 2.347 122.918 120.570 0.003 0.000 4.070 143 I HA 0.664 4.834 4.170 -0.000 0.000 0.328 143 I C 0.470 176.560 176.117 -0.044 0.000 1.298 143 I CA 0.129 61.430 61.300 0.001 0.000 1.173 143 I CB 0.217 38.227 38.000 0.017 0.000 1.051 143 I HN 0.600 nan 8.210 nan 0.000 0.409 144 A N 0.837 123.609 122.820 -0.079 0.000 2.566 144 A HA 0.807 5.127 4.320 -0.000 0.000 0.297 144 A C -0.493 176.974 177.584 -0.196 0.000 1.059 144 A CA 0.118 52.084 52.037 -0.119 0.000 0.691 144 A CB 1.259 20.193 19.000 -0.111 0.000 1.282 144 A HN 0.396 nan 8.150 nan 0.000 0.401 145 S N 0.726 116.257 115.700 -0.282 0.000 2.615 145 S HA 0.743 5.213 4.470 -0.000 0.000 0.269 145 S C -2.816 171.466 174.600 -0.530 0.000 1.161 145 S CA -1.000 56.861 58.200 -0.565 0.000 0.817 145 S CB 1.277 64.233 63.200 -0.406 0.000 1.131 145 S HN 0.207 nan 8.310 nan 0.000 0.467 146 P HA 0.026 nan 4.420 nan 0.000 0.218 146 P C 0.573 177.715 177.300 -0.264 0.000 1.149 146 P CA 1.274 64.082 63.100 -0.487 0.000 0.817 146 P CB 0.088 31.442 31.700 -0.578 0.000 0.785 147 E N -2.456 117.617 120.200 -0.210 0.000 2.562 147 E HA 0.238 4.588 4.350 -0.000 0.000 0.214 147 E C 1.090 177.645 176.600 -0.076 0.000 0.979 147 E CA 0.291 56.630 56.400 -0.102 0.000 1.002 147 E CB -0.115 29.560 29.700 -0.042 0.000 1.048 147 E HN 0.120 nan 8.360 nan 0.000 0.488 148 G N 2.041 110.780 108.800 -0.101 0.000 2.221 148 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.265 148 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.265 148 G C 0.567 175.455 174.900 -0.019 0.000 1.041 148 G CA 0.265 45.327 45.100 -0.064 0.000 0.807 148 G HN 0.473 nan 8.290 nan 0.000 0.502 149 A N -0.626 122.198 122.820 0.007 0.000 2.520 149 A HA 0.576 4.896 4.320 -0.000 0.000 0.235 149 A C 1.586 179.205 177.584 0.058 0.000 1.065 149 A CA 1.467 53.537 52.037 0.056 0.000 0.764 149 A CB -0.133 18.941 19.000 0.124 0.000 1.002 149 A HN 1.629 nan 8.150 nan 0.000 0.502 150 M N 0.434 120.068 119.600 0.057 0.000 2.576 150 M HA -0.233 4.247 4.480 -0.000 0.000 0.200 150 M C 0.959 177.283 176.300 0.040 0.000 0.487 150 M CA 1.192 56.525 55.300 0.055 0.000 0.553 150 M CB -2.013 30.634 32.600 0.079 0.000 2.042 150 M HN 2.304 nan 8.290 nan 0.000 0.758 151 G N 0.716 109.530 108.800 0.025 0.000 2.246 151 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.273 151 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.273 151 G C 0.101 175.005 174.900 0.007 0.000 1.055 151 G CA 0.496 45.604 45.100 0.013 0.000 0.851 151 G HN 1.103 nan 8.290 nan 0.000 0.500 152 S N -0.930 114.769 115.700 -0.001 0.000 2.687 152 S HA 0.789 5.259 4.470 -0.000 0.000 0.283 152 S C 0.543 175.117 174.600 -0.044 0.000 1.170 152 S CA -1.127 57.062 58.200 -0.018 0.000 1.008 152 S CB 1.911 65.098 63.200 -0.020 0.000 1.026 152 S HN 0.663 nan 8.310 nan 0.000 0.541 153 L N 1.553 122.742 121.223 -0.057 0.000 2.559 153 L HA 0.111 4.451 4.340 -0.000 0.000 0.282 153 L C 0.889 177.699 176.870 -0.100 0.000 1.232 153 L CA 0.134 54.928 54.840 -0.075 0.000 0.885 153 L CB 0.074 42.083 42.059 -0.083 0.000 1.131 153 L HN 0.742 nan 8.230 nan 0.000 0.498 154 Q N 3.763 123.504 119.800 -0.098 0.000 2.296 154 Q HA 0.463 4.803 4.340 -0.000 0.000 0.257 154 Q C -1.155 174.765 176.000 -0.133 0.000 0.942 154 Q CA -0.516 55.216 55.803 -0.118 0.000 0.939 154 Q CB 0.948 29.630 28.738 -0.093 0.000 1.198 154 Q HN 0.530 nan 8.270 nan 0.000 0.429 155 L N 4.130 125.249 121.223 -0.173 0.000 2.360 155 L HA 0.466 4.806 4.340 -0.000 0.000 0.271 155 L C 1.039 177.816 176.870 -0.155 0.000 1.057 155 L CA -0.603 54.137 54.840 -0.166 0.000 0.803 155 L CB 1.339 43.279 42.059 -0.200 0.000 1.207 155 L HN 0.746 nan 8.230 nan 0.000 0.445 156 R N 0.097 120.523 120.500 -0.123 0.000 2.426 156 R HA 0.217 4.557 4.340 -0.000 0.000 0.263 156 R C -0.450 175.793 176.300 -0.095 0.000 0.961 156 R CA -0.360 55.678 56.100 -0.104 0.000 1.086 156 R CB 0.123 30.373 30.300 -0.083 0.000 1.186 156 R HN 0.527 nan 8.270 nan 0.000 0.537 157 Q N 0.525 120.260 119.800 -0.108 0.000 2.248 157 Q HA 0.242 4.582 4.340 -0.000 0.000 0.263 157 Q C -0.521 175.397 176.000 -0.136 0.000 1.007 157 Q CA -0.732 55.026 55.803 -0.074 0.000 0.877 157 Q CB 1.421 30.133 28.738 -0.043 0.000 1.315 157 Q HN -0.027 nan 8.270 nan 0.000 0.454 158 Q N 1.034 120.809 119.800 -0.042 0.000 3.247 158 Q HA 0.259 4.599 4.340 -0.000 0.000 0.326 158 Q C -1.107 174.815 176.000 -0.130 0.000 1.402 158 Q CA 0.001 55.735 55.803 -0.116 0.000 0.994 158 Q CB -0.158 28.689 28.738 0.182 0.000 1.647 158 Q HN 0.292 nan 8.270 nan 0.000 0.523 159 V N 0.561 120.279 119.914 -0.326 0.000 2.735 159 V HA 0.475 4.595 4.120 -0.000 0.000 0.310 159 V C -0.667 175.288 176.094 -0.231 0.000 1.061 159 V CA -0.878 61.373 62.300 -0.082 0.000 0.913 159 V CB 2.596 34.398 31.823 -0.035 0.000 1.005 159 V HN 0.477 nan 8.190 nan 0.000 0.428 160 W N 5.026 126.320 121.300 -0.011 0.000 2.600 160 W HA 0.632 5.292 4.660 0.000 0.000 0.325 160 W C -1.097 175.350 176.519 -0.120 0.000 1.034 160 W CA -0.699 56.602 57.345 -0.074 0.000 1.226 160 W CB 2.184 31.659 29.460 0.024 0.000 1.379 160 W HN 0.358 nan 8.180 nan 0.000 0.466 161 L N 4.695 125.880 121.223 -0.062 0.000 2.356 161 L HA 0.494 4.834 4.340 -0.000 0.000 0.277 161 L C -0.645 176.120 176.870 -0.176 0.000 0.996 161 L CA -0.417 54.393 54.840 -0.050 0.000 0.822 161 L CB 1.075 43.123 42.059 -0.018 0.000 1.256 161 L HN 0.319 nan 8.230 nan 0.000 0.413 162 H N 3.787 122.915 119.070 0.096 0.000 2.538 162 H HA 0.350 4.906 4.556 -0.000 0.000 0.353 162 H C -1.218 174.175 175.328 0.109 0.000 1.109 162 H CA -0.609 55.511 56.048 0.120 0.000 1.192 162 H CB 2.064 31.882 29.762 0.094 0.000 1.555 162 H HN 0.654 nan 8.280 nan 0.000 0.518 163 H N 3.126 122.287 119.070 0.152 0.000 2.476 163 H HA 0.339 4.895 4.556 -0.000 0.000 0.328 163 H C -1.055 174.325 175.328 0.086 0.000 1.073 163 H CA -0.798 55.297 56.048 0.079 0.000 1.229 163 H CB 0.889 30.690 29.762 0.064 0.000 1.432 163 H HN 0.431 nan 8.280 nan 0.000 0.477 164 I N 5.528 125.882 120.570 -0.360 0.000 2.433 164 I HA 0.184 4.354 4.170 -0.000 0.000 0.292 164 I C -0.737 175.118 176.117 -0.436 0.000 1.001 164 I CA -0.604 60.527 61.300 -0.281 0.000 1.119 164 I CB 1.944 39.825 38.000 -0.197 0.000 1.289 164 I HN 0.290 nan 8.210 nan 0.000 0.438 165 V N 7.429 127.163 119.914 -0.301 0.000 2.447 165 V HA 0.532 4.652 4.120 -0.000 0.000 0.292 165 V C -0.410 175.585 176.094 -0.164 0.000 1.021 165 V CA -0.457 61.695 62.300 -0.246 0.000 0.850 165 V CB 1.510 33.225 31.823 -0.181 0.000 1.005 165 V HN 0.468 nan 8.190 nan 0.000 0.426 166 L N 3.174 124.293 121.223 -0.172 0.000 2.388 166 L HA 0.666 5.006 4.340 -0.000 0.000 0.264 166 L C -0.708 176.087 176.870 -0.125 0.000 0.998 166 L CA -0.822 53.938 54.840 -0.134 0.000 0.817 166 L CB 2.615 44.590 42.059 -0.139 0.000 1.338 166 L HN 0.458 nan 8.230 nan 0.000 0.414 167 D N 1.349 121.693 120.400 -0.092 0.000 2.329 167 D HA 0.098 4.738 4.640 -0.000 0.000 0.246 167 D C -0.056 176.198 176.300 -0.077 0.000 1.111 167 D CA -0.336 53.616 54.000 -0.080 0.000 0.941 167 D CB 1.167 41.934 40.800 -0.055 0.000 1.169 167 D HN 0.297 nan 8.370 nan 0.000 0.441 168 K N 0.075 120.432 120.400 -0.071 0.000 2.511 168 K HA 0.091 4.411 4.320 -0.000 0.000 0.280 168 K C 0.964 177.543 176.600 -0.034 0.000 1.008 168 K CA 0.914 57.170 56.287 -0.052 0.000 1.050 168 K CB -0.016 32.457 32.500 -0.045 0.000 0.889 168 K HN 0.632 nan 8.250 nan 0.000 0.484 169 G N 2.674 111.462 108.800 -0.020 0.000 2.205 169 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.261 169 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.261 169 G C -0.100 174.783 174.900 -0.027 0.000 0.980 169 G CA 0.326 45.420 45.100 -0.010 0.000 0.632 169 G HN 0.693 nan 8.290 nan 0.000 0.533 170 E N 0.674 120.847 120.200 -0.046 0.000 2.349 170 E HA 0.554 4.904 4.350 -0.000 0.000 0.262 170 E C 0.406 176.964 176.600 -0.068 0.000 1.088 170 E CA 0.424 56.790 56.400 -0.056 0.000 0.899 170 E CB 1.165 30.826 29.700 -0.065 0.000 1.044 170 E HN 0.580 nan 8.360 nan 0.000 0.420 171 S N -0.529 115.128 115.700 -0.072 0.000 2.627 171 S HA 0.826 5.295 4.470 -0.000 0.000 0.283 171 S C -1.114 173.425 174.600 -0.102 0.000 1.127 171 S CA -0.987 57.166 58.200 -0.080 0.000 0.863 171 S CB 2.029 65.186 63.200 -0.072 0.000 1.121 171 S HN 0.579 nan 8.310 nan 0.000 0.479 172 A N 1.424 124.180 122.820 -0.106 0.000 2.455 172 A HA 0.723 5.043 4.320 -0.000 0.000 0.300 172 A C -0.996 176.371 177.584 -0.362 0.000 1.040 172 A CA -0.759 51.126 52.037 -0.253 0.000 0.697 172 A CB 1.274 20.151 19.000 -0.205 0.000 1.265 172 A HN 0.858 nan 8.150 nan 0.000 0.407 173 N N 1.442 119.791 118.700 -0.585 0.000 2.417 173 N HA 0.756 5.496 4.740 -0.000 0.000 0.300 173 N C -1.759 173.227 175.510 -0.874 0.000 1.102 173 N CA -0.093 52.671 53.050 -0.477 0.000 0.886 173 N CB 0.997 39.319 38.487 -0.276 0.000 1.203 173 N HN 0.403 nan 8.380 nan 0.000 0.496 174 F N 0.633 120.459 119.950 -0.206 0.000 2.569 174 F HA 0.327 4.854 4.527 -0.000 0.000 0.312 174 F C 0.136 175.794 175.800 -0.238 0.000 1.109 174 F CA -0.835 57.005 58.000 -0.267 0.000 0.919 174 F CB 1.952 40.744 39.000 -0.346 0.000 1.211 174 F HN 0.193 nan 8.300 nan 0.000 0.446 175 Q N 3.641 123.377 119.800 -0.108 0.000 2.290 175 Q HA 0.476 4.816 4.340 -0.000 0.000 0.259 175 Q C -1.075 174.764 176.000 -0.268 0.000 0.941 175 Q CA -0.821 54.866 55.803 -0.194 0.000 0.912 175 Q CB 2.231 30.825 28.738 -0.241 0.000 1.244 175 Q HN 0.423 nan 8.270 nan 0.000 0.441 176 L N 2.956 124.033 121.223 -0.244 0.000 2.307 176 L HA 0.213 4.553 4.340 -0.000 0.000 0.282 176 L C 0.865 177.518 176.870 -0.361 0.000 1.051 176 L CA 0.086 54.788 54.840 -0.229 0.000 0.804 176 L CB 0.952 42.945 42.059 -0.110 0.000 1.197 176 L HN 0.787 nan 8.230 nan 0.000 0.431 177 H N 1.723 120.605 119.070 -0.314 0.000 2.317 177 H HA 0.065 4.621 4.556 -0.000 0.000 0.304 177 H C 1.314 176.544 175.328 -0.163 0.000 1.067 177 H CA 0.964 56.787 56.048 -0.376 0.000 1.352 177 H CB 0.222 29.437 29.762 -0.911 0.000 1.398 177 H HN 0.715 nan 8.280 nan 0.000 0.510 178 G N -0.108 108.724 108.800 0.054 0.000 2.535 178 G HA2 0.219 4.179 3.960 -0.000 0.000 0.303 178 G HA3 0.219 4.179 3.960 -0.000 0.000 0.303 178 G C -1.664 173.223 174.900 -0.023 0.000 1.237 178 G CA -1.150 43.965 45.100 0.025 0.000 0.986 178 G HN 0.114 nan 8.290 nan 0.000 0.494 179 P HA 0.136 nan 4.420 nan 0.000 0.255 179 P C 0.217 177.478 177.300 -0.065 0.000 1.248 179 P CA 0.242 63.304 63.100 -0.063 0.000 0.807 179 P CB 0.651 32.303 31.700 -0.080 0.000 1.150 180 R N 0.158 120.635 120.500 -0.039 0.000 2.604 180 R HA 0.692 5.032 4.340 -0.000 0.000 0.281 180 R C -1.674 174.652 176.300 0.043 0.000 1.020 180 R CA -0.596 55.493 56.100 -0.020 0.000 0.899 180 R CB 2.152 32.411 30.300 -0.068 0.000 1.205 180 R HN -0.092 nan 8.270 nan 0.000 0.450 181 A N 2.871 125.723 122.820 0.054 0.000 2.413 181 A HA 0.559 4.879 4.320 -0.000 0.000 0.307 181 A C -2.117 175.480 177.584 0.022 0.000 1.087 181 A CA -0.539 51.520 52.037 0.035 0.000 0.750 181 A CB 1.410 20.390 19.000 -0.034 0.000 1.296 181 A HN 0.686 nan 8.150 nan 0.000 0.423 182 Y N 1.526 121.698 120.300 -0.213 0.000 2.376 182 Y HA 0.680 5.230 4.550 -0.000 0.000 0.340 182 Y C -1.201 174.526 175.900 -0.289 0.000 0.965 182 Y CA -0.857 56.960 58.100 -0.473 0.000 1.078 182 Y CB 1.434 39.456 38.460 -0.730 0.000 1.193 182 Y HN 0.620 nan 8.280 nan 0.000 0.452 183 L N 5.620 126.349 121.223 -0.823 0.000 2.317 183 L HA 0.571 4.911 4.340 -0.000 0.000 0.281 183 L C -0.956 175.529 176.870 -0.642 0.000 1.024 183 L CA -1.017 53.541 54.840 -0.470 0.000 0.810 183 L CB 1.830 43.752 42.059 -0.228 0.000 1.240 183 L HN 0.573 nan 8.230 nan 0.000 0.427 184 Q N 1.742 121.449 119.800 -0.155 0.000 2.304 184 Q HA 0.302 4.642 4.340 -0.000 0.000 0.270 184 Q C -0.845 175.263 176.000 0.179 0.000 1.035 184 Q CA -0.289 55.510 55.803 -0.006 0.000 0.781 184 Q CB 2.259 31.099 28.738 0.169 0.000 1.261 184 Q HN 0.573 nan 8.270 nan 0.000 0.444 185 S N 4.834 120.707 115.700 0.288 0.000 2.474 185 S HA 0.298 4.768 4.470 -0.000 0.000 0.276 185 S C 0.730 175.474 174.600 0.241 0.000 1.227 185 S CA -0.295 58.077 58.200 0.286 0.000 1.050 185 S CB 0.105 63.505 63.200 0.335 0.000 0.939 185 S HN 0.775 nan 8.310 nan 0.000 0.490 186 I N 3.362 124.037 120.570 0.175 0.000 2.296 186 I HA 0.121 4.291 4.170 -0.000 0.000 0.242 186 I C 1.186 177.470 176.117 0.277 0.000 1.087 186 I CA 0.526 61.992 61.300 0.277 0.000 1.393 186 I CB 0.005 38.155 38.000 0.250 0.000 1.093 186 I HN 0.703 nan 8.210 nan 0.000 0.421 187 H N 0.101 119.102 119.070 -0.116 0.000 2.856 187 H HA 0.464 5.020 4.556 -0.000 0.000 0.355 187 H C -0.325 174.867 175.328 -0.228 0.000 1.079 187 H CA -0.016 55.827 56.048 -0.343 0.000 1.240 187 H CB 1.472 30.593 29.762 -1.068 0.000 1.701 187 H HN 0.297 nan 8.280 nan 0.000 0.527 188 G N 3.439 112.104 108.800 -0.225 0.000 2.710 188 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.668 188 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.668 188 G C -1.331 173.573 174.900 0.007 0.000 1.320 188 G CA -0.304 44.655 45.100 -0.234 0.000 0.860 188 G HN 0.797 nan 8.290 nan 0.000 0.538 189 K N -1.049 119.375 120.400 0.040 0.000 2.267 189 K HA 0.931 5.251 4.320 -0.000 0.000 0.246 189 K C -0.439 176.326 176.600 0.275 0.000 0.954 189 K CA -0.796 55.581 56.287 0.150 0.000 0.824 189 K CB 2.459 34.988 32.500 0.050 0.000 1.167 189 K HN 1.661 nan 8.250 nan 0.000 0.431 190 F N -1.824 118.109 119.950 -0.028 0.000 2.773 190 F HA 0.466 4.993 4.527 -0.000 0.000 0.314 190 F C -1.570 174.255 175.800 0.042 0.000 1.160 190 F CA -1.082 56.900 58.000 -0.030 0.000 0.920 190 F CB 1.018 39.951 39.000 -0.112 0.000 1.323 190 F HN 0.734 nan 8.300 nan 0.000 0.457 191 H N 0.805 119.845 119.070 -0.049 0.000 2.894 191 H HA 0.914 5.470 4.556 -0.000 0.000 0.368 191 H C -1.769 173.517 175.328 -0.070 0.000 1.181 191 H CA -1.124 54.812 56.048 -0.187 0.000 1.146 191 H CB 1.413 31.107 29.762 -0.114 0.000 1.839 191 H HN 1.106 nan 8.280 nan 0.000 0.557 192 A N 2.222 125.016 122.820 -0.043 0.000 2.330 192 A HA 0.611 4.931 4.320 -0.000 0.000 0.327 192 A C -0.687 176.900 177.584 0.005 0.000 1.155 192 A CA -0.844 51.169 52.037 -0.039 0.000 0.803 192 A CB 0.803 19.758 19.000 -0.076 0.000 1.208 192 A HN 0.569 nan 8.150 nan 0.000 0.477 193 L N 1.454 122.670 121.223 -0.011 0.000 2.342 193 L HA 0.793 5.133 4.340 -0.000 0.000 0.271 193 L C 0.121 176.931 176.870 -0.100 0.000 1.008 193 L CA -0.664 54.166 54.840 -0.017 0.000 0.818 193 L CB 2.333 44.398 42.059 0.011 0.000 1.296 193 L HN 0.800 nan 8.230 nan 0.000 0.427 194 T N -3.307 111.166 114.554 -0.134 0.000 2.886 194 T HA 0.427 4.777 4.350 -0.000 0.000 0.292 194 T C -0.184 174.342 174.700 -0.291 0.000 1.012 194 T CA -0.712 61.199 62.100 -0.315 0.000 0.982 194 T CB 1.058 69.723 68.868 -0.337 0.000 1.018 194 T HN 0.818 nan 8.240 nan 0.000 0.451 195 H N 2.212 121.157 119.070 -0.210 0.000 2.776 195 H HA -0.193 4.363 4.556 -0.000 0.000 0.300 195 H C 0.278 175.514 175.328 -0.153 0.000 1.161 195 H CA 1.030 56.943 56.048 -0.225 0.000 1.147 195 H CB -2.362 27.355 29.762 -0.076 0.000 1.366 195 H HN 0.970 nan 8.280 nan 0.000 0.397 196 H N -2.974 116.118 119.070 0.038 0.000 2.992 196 H HA -0.147 4.409 4.556 -0.000 0.000 0.266 196 H C -0.029 175.322 175.328 0.038 0.000 1.200 196 H CA 1.356 57.421 56.048 0.030 0.000 1.135 196 H CB -1.497 28.283 29.762 0.029 0.000 1.282 196 H HN 0.769 nan 8.280 nan 0.000 0.351 197 E N 0.380 120.638 120.200 0.096 0.000 2.293 197 E HA 0.319 4.669 4.350 -0.000 0.000 0.270 197 E C -0.186 176.442 176.600 0.047 0.000 0.879 197 E CA -0.673 55.772 56.400 0.075 0.000 0.756 197 E CB 2.416 32.163 29.700 0.078 0.000 1.208 197 E HN 0.227 nan 8.360 nan 0.000 0.428 198 E N 1.812 122.037 120.200 0.041 0.000 2.415 198 E HA -0.064 4.286 4.350 -0.000 0.000 0.263 198 E C 0.267 176.871 176.600 0.008 0.000 0.995 198 E CA 0.348 56.768 56.400 0.034 0.000 0.915 198 E CB 0.640 30.339 29.700 -0.001 0.000 0.951 198 E HN 0.281 nan 8.360 nan 0.000 0.449 199 K N 2.825 123.222 120.400 -0.004 0.000 2.367 199 K HA 0.331 4.651 4.320 -0.000 0.000 0.198 199 K C -1.015 175.556 176.600 -0.049 0.000 1.132 199 K CA 0.725 56.996 56.287 -0.026 0.000 0.941 199 K CB 0.976 33.451 32.500 -0.042 0.000 1.052 199 K HN 0.389 nan 8.250 nan 0.000 0.507 200 A N -0.242 122.538 122.820 -0.066 0.000 2.589 200 A HA 0.774 5.094 4.320 -0.000 0.000 0.296 200 A C -1.691 175.814 177.584 -0.131 0.000 1.062 200 A CA -0.434 51.538 52.037 -0.109 0.000 0.686 200 A CB 1.427 20.335 19.000 -0.154 0.000 1.282 200 A HN 0.198 nan 8.150 nan 0.000 0.404 201 A N 1.063 123.794 122.820 -0.149 0.000 2.343 201 A HA 0.785 5.105 4.320 -0.000 0.000 0.316 201 A C -1.389 176.053 177.584 -0.237 0.000 1.104 201 A CA -0.357 51.580 52.037 -0.167 0.000 0.768 201 A CB 0.707 19.636 19.000 -0.117 0.000 1.213 201 A HN 0.958 nan 8.150 nan 0.000 0.456 202 L N 1.468 122.473 121.223 -0.364 0.000 2.356 202 L HA 0.579 4.919 4.340 -0.000 0.000 0.277 202 L C 0.731 177.499 176.870 -0.170 0.000 0.996 202 L CA 0.016 54.645 54.840 -0.352 0.000 0.822 202 L CB 2.038 43.681 42.059 -0.694 0.000 1.256 202 L HN 0.785 nan 8.230 nan 0.000 0.413 203 T N 1.119 115.628 114.554 -0.074 0.000 2.810 203 T HA 0.306 4.656 4.350 -0.000 0.000 0.277 203 T C -0.014 174.707 174.700 0.035 0.000 0.973 203 T CA -0.443 61.650 62.100 -0.011 0.000 0.949 203 T CB 0.561 69.424 68.868 -0.008 0.000 1.075 203 T HN 0.650 nan 8.240 nan 0.000 0.537 204 c N 1.723 120.354 118.600 0.053 0.000 2.590 204 c HA 0.456 5.026 4.570 -0.000 0.000 0.411 204 c C 1.963 176.103 174.090 0.083 0.000 1.420 204 c CA 0.659 57.043 56.329 0.091 0.000 1.643 204 c CB -1.122 41.450 42.510 0.103 0.000 2.528 204 c HN 1.215 nan 8.230 nan 0.000 0.606 205 G N 3.126 111.996 108.800 0.118 0.000 2.184 205 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.264 205 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.264 205 G C -0.207 174.712 174.900 0.031 0.000 0.975 205 G CA 0.351 45.469 45.100 0.030 0.000 0.642 205 G HN 0.747 nan 8.290 nan 0.000 0.536 206 D N 0.739 121.185 120.400 0.076 0.000 2.372 206 D HA 0.532 5.172 4.640 -0.000 0.000 0.243 206 D C 0.942 177.279 176.300 0.063 0.000 1.121 206 D CA 1.096 55.151 54.000 0.091 0.000 0.898 206 D CB 1.131 41.922 40.800 -0.014 0.000 1.202 206 D HN 0.456 nan 8.370 nan 0.000 0.428 207 G N -0.843 107.972 108.800 0.025 0.000 2.509 207 G HA2 0.701 4.661 3.960 -0.000 0.000 0.328 207 G HA3 0.701 4.661 3.960 -0.000 0.000 0.328 207 G C -1.413 173.248 174.900 -0.398 0.000 1.194 207 G CA -0.593 44.269 45.100 -0.396 0.000 0.967 207 G HN 0.537 nan 8.290 nan 0.000 0.488 208 A N -0.114 122.259 122.820 -0.745 0.000 2.491 208 A HA 0.641 4.960 4.320 -0.000 0.000 0.293 208 A C -1.402 175.876 177.584 -0.511 0.000 1.047 208 A CA -0.662 51.131 52.037 -0.408 0.000 0.735 208 A CB 0.783 19.605 19.000 -0.296 0.000 1.281 208 A HN 0.504 nan 8.150 nan 0.000 0.398 209 F N 1.431 121.283 119.950 -0.162 0.000 2.384 209 F HA 0.644 5.170 4.527 -0.000 0.000 0.338 209 F C 0.487 176.216 175.800 -0.119 0.000 1.103 209 F CA 0.121 58.066 58.000 -0.092 0.000 1.157 209 F CB 1.309 40.261 39.000 -0.079 0.000 1.167 209 F HN 0.374 nan 8.300 nan 0.000 0.529 210 I N 4.136 124.753 120.570 0.079 0.000 2.533 210 I HA 0.398 4.568 4.170 -0.000 0.000 0.290 210 I C -0.542 175.574 176.117 -0.001 0.000 1.056 210 I CA -0.934 60.367 61.300 0.003 0.000 1.057 210 I CB 1.627 39.591 38.000 -0.059 0.000 1.240 210 I HN 0.383 nan 8.210 nan 0.000 0.423 211 R N 4.083 124.568 120.500 -0.025 0.000 2.589 211 R HA 0.307 4.647 4.340 -0.000 0.000 0.293 211 R C -0.627 175.648 176.300 -0.042 0.000 0.963 211 R CA -0.633 55.438 56.100 -0.050 0.000 0.905 211 R CB 1.225 31.483 30.300 -0.069 0.000 1.144 211 R HN 0.626 nan 8.270 nan 0.000 0.459 212 D N 1.209 121.580 120.400 -0.048 0.000 2.751 212 D HA -0.159 4.481 4.640 -0.000 0.000 0.233 212 D C -0.658 175.628 176.300 -0.024 0.000 1.149 212 D CA 1.278 55.257 54.000 -0.035 0.000 0.682 212 D CB -0.247 40.537 40.800 -0.025 0.000 1.068 212 D HN 0.403 nan 8.370 nan 0.000 0.429 213 E N -0.642 119.530 120.200 -0.047 0.000 2.155 213 E HA 0.529 4.879 4.350 -0.000 0.000 0.264 213 E C 0.812 177.354 176.600 -0.096 0.000 0.886 213 E CA -0.378 55.976 56.400 -0.076 0.000 0.752 213 E CB 1.606 31.236 29.700 -0.116 0.000 1.133 213 E HN 0.123 nan 8.360 nan 0.000 0.414 214 A N 3.836 126.599 122.820 -0.095 0.000 2.119 214 A HA -0.009 4.310 4.320 -0.000 0.000 0.216 214 A C 0.624 178.123 177.584 -0.141 0.000 1.152 214 A CA 0.675 52.646 52.037 -0.110 0.000 0.708 214 A CB 0.120 19.067 19.000 -0.089 0.000 0.805 214 A HN 0.428 nan 8.150 nan 0.000 0.460 215 N N -0.719 117.879 118.700 -0.169 0.000 2.287 215 N HA 0.576 5.316 4.740 -0.000 0.000 0.289 215 N C -1.726 173.677 175.510 -0.178 0.000 1.066 215 N CA -0.218 52.731 53.050 -0.169 0.000 0.841 215 N CB 2.037 40.409 38.487 -0.191 0.000 1.599 215 N HN 0.106 nan 8.380 nan 0.000 0.476 216 I N 1.016 121.531 120.570 -0.093 0.000 2.569 216 I HA 0.263 4.433 4.170 -0.000 0.000 0.290 216 I C -0.440 175.697 176.117 0.033 0.000 1.088 216 I CA -0.455 60.809 61.300 -0.060 0.000 1.047 216 I CB 2.463 40.436 38.000 -0.045 0.000 1.237 216 I HN 0.204 nan 8.210 nan 0.000 0.421 217 T N 6.648 121.193 114.554 -0.015 0.000 2.797 217 T HA 0.610 4.959 4.350 -0.000 0.000 0.279 217 T C -0.337 174.381 174.700 0.029 0.000 0.991 217 T CA -0.466 61.639 62.100 0.007 0.000 0.979 217 T CB 1.141 69.977 68.868 -0.053 0.000 0.943 217 T HN 0.251 nan 8.240 nan 0.000 0.444 218 L N 3.232 124.509 121.223 0.089 0.000 2.317 218 L HA 0.757 5.097 4.340 -0.000 0.000 0.281 218 L C -0.720 176.125 176.870 -0.041 0.000 1.024 218 L CA -1.105 53.782 54.840 0.078 0.000 0.810 218 L CB 1.756 43.913 42.059 0.165 0.000 1.240 218 L HN 0.312 nan 8.230 nan 0.000 0.427 219 V N 1.991 121.798 119.914 -0.179 0.000 2.531 219 V HA 0.524 4.644 4.120 -0.000 0.000 0.301 219 V C 0.196 176.180 176.094 -0.182 0.000 1.034 219 V CA -0.730 61.405 62.300 -0.274 0.000 0.865 219 V CB 1.780 33.294 31.823 -0.516 0.000 0.995 219 V HN 0.864 nan 8.190 nan 0.000 0.424 220 A N 2.511 125.283 122.820 -0.080 0.000 2.409 220 A HA 0.467 4.787 4.320 -0.000 0.000 0.262 220 A C 0.502 178.101 177.584 0.026 0.000 1.113 220 A CA -0.211 51.812 52.037 -0.023 0.000 0.790 220 A CB 0.101 19.052 19.000 -0.082 0.000 1.046 220 A HN 0.855 nan 8.150 nan 0.000 0.496 221 D N 0.453 120.900 120.400 0.077 0.000 2.369 221 D HA 0.132 4.772 4.640 -0.000 0.000 0.211 221 D C 0.414 176.718 176.300 0.006 0.000 1.077 221 D CA 1.187 55.233 54.000 0.076 0.000 0.842 221 D CB 0.373 41.247 40.800 0.123 0.000 0.947 221 D HN 0.646 nan 8.370 nan 0.000 0.509 222 S N -0.882 114.795 115.700 -0.039 0.000 2.672 222 S HA 0.511 4.981 4.470 -0.000 0.000 0.271 222 S C -3.090 171.417 174.600 -0.155 0.000 1.171 222 S CA -1.344 56.797 58.200 -0.099 0.000 0.817 222 S CB 1.695 64.817 63.200 -0.129 0.000 1.150 222 S HN -0.329 nan 8.310 nan 0.000 0.478 223 P HA 0.403 nan 4.420 nan 0.000 0.262 223 P C -1.134 175.941 177.300 -0.376 0.000 1.182 223 P CA 0.021 62.972 63.100 -0.248 0.000 0.761 223 P CB 0.203 31.760 31.700 -0.240 0.000 0.795 224 L N 4.218 125.253 121.223 -0.313 0.000 2.408 224 L HA 0.562 4.902 4.340 -0.000 0.000 0.268 224 L C -0.759 175.921 176.870 -0.317 0.000 0.986 224 L CA -0.488 54.147 54.840 -0.341 0.000 0.820 224 L CB 1.929 43.804 42.059 -0.306 0.000 1.303 224 L HN 0.217 nan 8.230 nan 0.000 0.411 225 R N 3.518 123.838 120.500 -0.300 0.000 2.561 225 R HA 0.935 5.275 4.340 -0.000 0.000 0.297 225 R C -1.308 174.850 176.300 -0.237 0.000 0.969 225 R CA -0.652 55.303 56.100 -0.241 0.000 0.879 225 R CB 2.062 32.300 30.300 -0.103 0.000 1.178 225 R HN 0.846 nan 8.270 nan 0.000 0.445 226 A N 3.168 125.813 122.820 -0.293 0.000 2.583 226 A HA 0.744 5.064 4.320 -0.000 0.000 0.289 226 A C -1.593 175.917 177.584 -0.124 0.000 1.151 226 A CA -0.703 51.158 52.037 -0.294 0.000 0.695 226 A CB 1.504 20.023 19.000 -0.803 0.000 1.290 226 A HN 0.534 nan 8.150 nan 0.000 0.419 227 L N 0.256 121.442 121.223 -0.061 0.000 2.354 227 L HA 0.699 5.039 4.340 -0.000 0.000 0.269 227 L C -1.012 175.807 176.870 -0.084 0.000 1.005 227 L CA -0.645 54.199 54.840 0.008 0.000 0.819 227 L CB 2.011 44.135 42.059 0.107 0.000 1.311 227 L HN 0.692 nan 8.230 nan 0.000 0.423 228 L N 3.707 124.865 121.223 -0.109 0.000 2.376 228 L HA 0.616 4.956 4.340 -0.000 0.000 0.275 228 L C -1.114 175.770 176.870 0.023 0.000 0.987 228 L CA -0.277 54.457 54.840 -0.176 0.000 0.828 228 L CB 1.574 43.289 42.059 -0.573 0.000 1.249 228 L HN 0.477 nan 8.230 nan 0.000 0.409 229 I N 3.769 124.374 120.570 0.060 0.000 2.378 229 I HA 0.331 4.501 4.170 -0.000 0.000 0.291 229 I C -0.865 175.339 176.117 0.145 0.000 0.992 229 I CA -0.592 60.786 61.300 0.130 0.000 1.154 229 I CB 1.630 39.707 38.000 0.127 0.000 1.315 229 I HN 0.510 nan 8.210 nan 0.000 0.448 230 D N 8.209 128.746 120.400 0.229 0.000 2.373 230 D HA 0.484 5.124 4.640 -0.000 0.000 0.227 230 D C -1.023 175.437 176.300 0.266 0.000 1.091 230 D CA -0.130 54.019 54.000 0.248 0.000 0.840 230 D CB 1.004 42.029 40.800 0.374 0.000 1.060 230 D HN 0.380 nan 8.370 nan 0.000 0.502 231 L N 5.583 126.913 121.223 0.177 0.000 2.334 231 L HA 0.448 4.787 4.340 -0.000 0.000 0.276 231 L C -1.387 175.539 176.870 0.093 0.000 1.014 231 L CA -1.824 53.102 54.840 0.144 0.000 0.815 231 L CB 2.638 44.776 42.059 0.131 0.000 1.268 231 L HN 0.276 nan 8.230 nan 0.000 0.428 232 P HA 0.018 nan 4.420 nan 0.000 0.240 232 P C 0.003 177.190 177.300 -0.188 0.000 1.190 232 P CA 0.575 63.638 63.100 -0.062 0.000 0.781 232 P CB 1.045 32.725 31.700 -0.033 0.000 0.931 233 V N 0.000 119.857 119.914 -0.094 0.000 2.409 233 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 233 V CA 0.000 62.235 62.300 -0.108 0.000 1.235 233 V CB 0.000 31.800 31.823 -0.039 0.000 1.184 233 V HN 0.000 nan 8.190 nan 0.000 0.556