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 1rz9_1_D DATA FIRST_RESID 1 DATA SEQUENCE MATFYEVIVR VPFDVEEHLP GISDSFVDWV TGQIWELPPE SDLNLTLVEQ DATA SEQUENCE PQLTVADRIR RVFLYEWNKF SKQESKFFVQ FEKGSEYFHL HTLVETSGIS DATA SEQUENCE SMVLGRYVSQ IRAQLVKVVF QGIEPQINDW VAITKVKKGG ANKVVDSGYI DATA SEQUENCE PAYLLPKVQP ELQWAWTNLD EYKLAALNLE ERKRLVAQFL AES VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.274 176.300 -0.043 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 A N 2.009 124.814 122.820 -0.026 0.000 2.347 2 A HA 0.611 4.931 4.320 -0.000 0.000 0.287 2 A C -0.250 177.160 177.584 -0.290 0.000 1.199 2 A CA 0.125 52.061 52.037 -0.168 0.000 0.851 2 A CB -0.414 18.608 19.000 0.036 0.000 1.118 2 A HN 0.618 nan 8.150 nan 0.000 0.525 3 T N -0.157 114.064 114.554 -0.555 0.000 2.885 3 T HA 0.812 5.161 4.350 -0.000 0.000 0.285 3 T C -0.616 173.569 174.700 -0.858 0.000 1.019 3 T CA -0.498 61.334 62.100 -0.446 0.000 1.010 3 T CB 0.969 69.682 68.868 -0.258 0.000 1.022 3 T HN 0.296 nan 8.240 nan 0.000 0.466 4 F N -0.073 119.805 119.950 -0.121 0.000 2.599 4 F HA 0.567 5.094 4.527 -0.000 0.000 0.311 4 F C -0.422 175.307 175.800 -0.118 0.000 1.076 4 F CA -1.372 56.549 58.000 -0.130 0.000 0.937 4 F CB 1.607 40.595 39.000 -0.021 0.000 1.282 4 F HN 0.604 nan 8.300 nan 0.000 0.460 5 Y N 0.166 120.582 120.300 0.193 0.000 2.453 5 Y HA 0.459 5.009 4.550 -0.000 0.000 0.326 5 Y C -0.157 175.768 175.900 0.042 0.000 1.186 5 Y CA -0.867 57.292 58.100 0.098 0.000 1.200 5 Y CB 1.786 40.334 38.460 0.145 0.000 1.247 5 Y HN 0.530 nan 8.280 nan 0.000 0.482 6 E N 1.433 121.729 120.200 0.159 0.000 2.218 6 E HA 0.503 4.853 4.350 -0.000 0.000 0.263 6 E C -2.048 174.541 176.600 -0.018 0.000 0.879 6 E CA -0.594 55.821 56.400 0.025 0.000 0.762 6 E CB 1.591 31.251 29.700 -0.066 0.000 1.166 6 E HN 0.378 nan 8.360 nan 0.000 0.415 7 V N 6.685 126.557 119.914 -0.071 0.000 2.376 7 V HA 0.344 4.464 4.120 -0.000 0.000 0.287 7 V C -0.064 175.910 176.094 -0.200 0.000 1.015 7 V CA -0.610 61.626 62.300 -0.108 0.000 0.834 7 V CB 1.230 33.018 31.823 -0.058 0.000 1.001 7 V HN 0.716 nan 8.190 nan 0.000 0.428 8 I N 5.460 125.924 120.570 -0.178 0.000 2.342 8 I HA 0.399 4.569 4.170 -0.000 0.000 0.291 8 I C -0.408 175.664 176.117 -0.075 0.000 1.010 8 I CA -0.422 60.775 61.300 -0.172 0.000 1.308 8 I CB 1.536 39.397 38.000 -0.233 0.000 1.400 8 I HN 0.265 nan 8.210 nan 0.000 0.488 9 V N 6.793 126.712 119.914 0.007 0.000 2.495 9 V HA 0.422 4.542 4.120 -0.000 0.000 0.298 9 V C 0.056 176.328 176.094 0.297 0.000 1.031 9 V CA -0.959 61.402 62.300 0.102 0.000 0.871 9 V CB 1.723 33.573 31.823 0.045 0.000 0.988 9 V HN 0.634 nan 8.190 nan 0.000 0.432 10 R N 3.295 124.005 120.500 0.350 0.000 2.265 10 R HA 0.448 4.787 4.340 -0.000 0.000 0.314 10 R C -0.830 175.706 176.300 0.393 0.000 1.053 10 R CA -0.466 55.833 56.100 0.331 0.000 0.931 10 R CB 1.223 31.530 30.300 0.012 0.000 1.024 10 R HN 0.468 nan 8.270 nan 0.000 0.457 11 V N 6.038 126.233 119.914 0.468 0.000 2.368 11 V HA 0.172 4.292 4.120 -0.000 0.000 0.266 11 V C -1.911 174.440 176.094 0.428 0.000 1.045 11 V CA -1.946 60.617 62.300 0.439 0.000 0.899 11 V CB 1.010 33.093 31.823 0.433 0.000 1.006 11 V HN 0.530 nan 8.190 nan 0.000 0.470 12 P HA 0.181 nan 4.420 nan 0.000 0.268 12 P C -0.017 177.271 177.300 -0.020 0.000 1.205 12 P CA 0.175 63.208 63.100 -0.112 0.000 0.771 12 P CB 0.337 31.835 31.700 -0.337 0.000 0.858 13 F N -0.786 118.992 119.950 -0.287 0.000 2.699 13 F HA 0.396 4.923 4.527 -0.000 0.000 0.295 13 F C 0.112 175.813 175.800 -0.164 0.000 1.052 13 F CA -0.279 57.613 58.000 -0.181 0.000 1.239 13 F CB -0.256 38.691 39.000 -0.088 0.000 1.018 13 F HN 0.030 nan 8.300 nan 0.000 0.627 14 D N 2.439 122.518 120.400 -0.536 0.000 2.499 14 D HA 0.238 4.877 4.640 -0.000 0.000 0.225 14 D C 1.602 177.839 176.300 -0.105 0.000 1.124 14 D CA 0.006 53.885 54.000 -0.202 0.000 0.938 14 D CB 1.344 42.064 40.800 -0.133 0.000 1.014 14 D HN 0.156 nan 8.370 nan 0.000 0.517 15 V N 1.497 121.414 119.914 0.004 0.000 2.295 15 V HA -0.456 3.664 4.120 -0.000 0.000 0.262 15 V C 1.769 177.872 176.094 0.015 0.000 1.098 15 V CA 2.435 64.783 62.300 0.081 0.000 1.095 15 V CB -0.937 30.980 31.823 0.156 0.000 0.704 15 V HN 0.649 nan 8.190 nan 0.000 0.454 16 E N -0.610 119.599 120.200 0.016 0.000 2.057 16 E HA -0.107 4.243 4.350 -0.000 0.000 0.190 16 E C 2.210 178.809 176.600 -0.003 0.000 0.969 16 E CA 0.632 57.035 56.400 0.004 0.000 0.812 16 E CB -0.565 29.145 29.700 0.016 0.000 0.777 16 E HN 0.516 nan 8.360 nan 0.000 0.455 17 E N 0.445 120.668 120.200 0.038 0.000 2.118 17 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 17 E C 1.732 178.328 176.600 -0.007 0.000 0.992 17 E CA 1.470 57.905 56.400 0.057 0.000 0.804 17 E CB -0.038 29.755 29.700 0.154 0.000 0.741 17 E HN 0.489 nan 8.360 nan 0.000 0.458 18 H N -1.793 117.137 119.070 -0.234 0.000 2.545 18 H HA 0.204 4.760 4.556 -0.000 0.000 0.283 18 H C 0.232 175.362 175.328 -0.330 0.000 0.997 18 H CA 0.228 56.093 56.048 -0.306 0.000 1.269 18 H CB 0.357 29.864 29.762 -0.426 0.000 1.451 18 H HN -0.098 nan 8.280 nan 0.000 0.508 19 L N 3.339 124.459 121.223 -0.172 0.000 2.709 19 L HA 0.304 4.644 4.340 -0.000 0.000 0.236 19 L C -2.474 174.302 176.870 -0.158 0.000 1.266 19 L CA -1.584 53.101 54.840 -0.258 0.000 0.987 19 L CB 0.680 42.500 42.059 -0.398 0.000 1.306 19 L HN -0.020 nan 8.230 nan 0.000 0.467 20 P HA 0.198 nan 4.420 nan 0.000 0.271 20 P C 0.917 178.172 177.300 -0.075 0.000 1.226 20 P CA 0.716 63.770 63.100 -0.078 0.000 0.765 20 P CB 1.518 33.177 31.700 -0.068 0.000 0.835 21 G N 2.884 111.653 108.800 -0.051 0.000 2.218 21 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.216 21 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.216 21 G C 0.065 174.940 174.900 -0.041 0.000 0.994 21 G CA -0.131 44.944 45.100 -0.042 0.000 0.637 21 G HN 0.591 nan 8.290 nan 0.000 0.505 22 I N 3.174 123.708 120.570 -0.060 0.000 2.752 22 I HA 0.482 4.652 4.170 -0.000 0.000 0.287 22 I C 1.383 177.516 176.117 0.025 0.000 1.188 22 I CA 0.510 61.775 61.300 -0.058 0.000 1.427 22 I CB 0.898 38.824 38.000 -0.125 0.000 1.365 22 I HN 0.654 nan 8.210 nan 0.000 0.585 23 S N 4.472 120.200 115.700 0.048 0.000 2.602 23 S HA 0.179 4.649 4.470 -0.000 0.000 0.257 23 S C 0.682 175.363 174.600 0.135 0.000 1.250 23 S CA 0.103 58.349 58.200 0.076 0.000 0.986 23 S CB 0.351 63.588 63.200 0.063 0.000 1.040 23 S HN 0.700 nan 8.310 nan 0.000 0.562 24 D N 0.352 120.821 120.400 0.114 0.000 2.262 24 D HA 0.056 4.696 4.640 -0.000 0.000 0.212 24 D C 2.384 178.772 176.300 0.146 0.000 0.964 24 D CA 1.365 55.437 54.000 0.120 0.000 0.875 24 D CB -0.687 40.157 40.800 0.074 0.000 0.996 24 D HN 0.642 nan 8.370 nan 0.000 0.497 25 S N 0.552 116.332 115.700 0.134 0.000 2.413 25 S HA -0.271 4.199 4.470 -0.000 0.000 0.237 25 S C 1.966 176.704 174.600 0.230 0.000 1.044 25 S CA 0.897 59.180 58.200 0.138 0.000 1.024 25 S CB -0.857 62.399 63.200 0.093 0.000 0.829 25 S HN 0.308 nan 8.310 nan 0.000 0.475 26 F N 3.074 123.102 119.950 0.131 0.000 2.084 26 F HA 0.008 4.535 4.527 -0.000 0.000 0.296 26 F C 2.255 178.230 175.800 0.292 0.000 1.111 26 F CA 1.261 59.409 58.000 0.246 0.000 1.224 26 F CB -0.711 38.404 39.000 0.191 0.000 0.991 26 F HN 0.071 nan 8.300 nan 0.000 0.471 27 V N 0.771 120.734 119.914 0.081 0.000 2.469 27 V HA -0.297 3.823 4.120 -0.000 0.000 0.251 27 V C 2.041 178.088 176.094 -0.077 0.000 1.064 27 V CA 2.145 64.393 62.300 -0.087 0.000 1.066 27 V CB -0.874 30.978 31.823 0.050 0.000 0.667 27 V HN 0.332 nan 8.190 nan 0.000 0.461 28 D N -1.207 119.208 120.400 0.026 0.000 2.149 28 D HA -0.167 4.473 4.640 -0.000 0.000 0.201 28 D C 1.714 178.039 176.300 0.040 0.000 0.972 28 D CA 1.212 55.229 54.000 0.029 0.000 0.835 28 D CB -0.221 40.616 40.800 0.062 0.000 0.966 28 D HN 0.667 nan 8.370 nan 0.000 0.476 29 W N 2.685 123.915 121.300 -0.117 0.000 2.332 29 W HA -0.255 4.404 4.660 -0.000 0.000 0.321 29 W C 2.206 178.633 176.519 -0.154 0.000 1.219 29 W CA 2.554 59.831 57.345 -0.113 0.000 1.277 29 W CB -0.746 28.667 29.460 -0.078 0.000 1.161 29 W HN -0.094 nan 8.180 nan 0.000 0.476 30 V N -0.817 118.744 119.914 -0.588 0.000 2.568 30 V HA -0.288 3.831 4.120 -0.000 0.000 0.253 30 V C 1.740 177.569 176.094 -0.442 0.000 1.072 30 V CA 2.676 64.497 62.300 -0.798 0.000 1.084 30 V CB -1.756 29.651 31.823 -0.693 0.000 0.676 30 V HN 0.292 nan 8.190 nan 0.000 0.469 31 T N 1.216 115.605 114.554 -0.277 0.000 2.852 31 T HA 0.128 4.478 4.350 -0.000 0.000 0.256 31 T C 1.544 176.163 174.700 -0.135 0.000 1.038 31 T CA 1.220 63.222 62.100 -0.163 0.000 1.141 31 T CB -0.669 68.139 68.868 -0.099 0.000 0.869 31 T HN 0.694 nan 8.240 nan 0.000 0.439 32 G N 1.578 110.308 108.800 -0.116 0.000 3.325 32 G HA2 0.248 4.208 3.960 -0.000 0.000 0.242 32 G HA3 0.248 4.208 3.960 -0.000 0.000 0.242 32 G C -0.075 174.752 174.900 -0.122 0.000 1.120 32 G CA -0.046 45.006 45.100 -0.080 0.000 1.778 32 G HN 0.289 nan 8.290 nan 0.000 0.610 33 Q N 0.564 120.262 119.800 -0.170 0.000 2.350 33 Q HA 0.354 4.694 4.340 -0.000 0.000 0.255 33 Q C -0.865 175.038 176.000 -0.161 0.000 0.951 33 Q CA -0.590 55.082 55.803 -0.217 0.000 0.751 33 Q CB 0.923 29.461 28.738 -0.333 0.000 1.296 33 Q HN 0.072 nan 8.270 nan 0.000 0.453 34 I N 3.002 123.475 120.570 -0.161 0.000 2.353 34 I HA 0.365 4.535 4.170 -0.000 0.000 0.293 34 I C -0.304 175.724 176.117 -0.148 0.000 0.992 34 I CA -0.545 60.709 61.300 -0.077 0.000 1.268 34 I CB 0.571 38.544 38.000 -0.045 0.000 1.387 34 I HN 0.611 nan 8.210 nan 0.000 0.478 35 W N 4.839 126.078 121.300 -0.101 0.000 2.417 35 W HA 0.464 5.124 4.660 -0.000 0.000 0.317 35 W C 0.103 176.632 176.519 0.017 0.000 1.121 35 W CA -0.296 56.990 57.345 -0.098 0.000 1.208 35 W CB 0.975 30.285 29.460 -0.250 0.000 1.253 35 W HN 0.395 nan 8.180 nan 0.000 0.533 36 E N 2.619 122.988 120.200 0.281 0.000 2.272 36 E HA 0.360 4.709 4.350 -0.000 0.000 0.269 36 E C -1.128 175.689 176.600 0.361 0.000 0.877 36 E CA -1.062 55.486 56.400 0.247 0.000 0.755 36 E CB 2.004 31.775 29.700 0.117 0.000 1.192 36 E HN 0.211 nan 8.360 nan 0.000 0.422 37 L N 4.386 125.778 121.223 0.280 0.000 2.361 37 L HA 0.246 4.586 4.340 -0.000 0.000 0.278 37 L C -2.023 174.908 176.870 0.100 0.000 1.113 37 L CA -1.592 53.359 54.840 0.184 0.000 0.849 37 L CB 0.001 42.102 42.059 0.069 0.000 1.155 37 L HN 0.257 nan 8.230 nan 0.000 0.452 38 P HA 0.088 nan 4.420 nan 0.000 0.270 38 P C -2.007 175.299 177.300 0.010 0.000 1.223 38 P CA -0.984 62.145 63.100 0.048 0.000 0.785 38 P CB 0.131 31.855 31.700 0.040 0.000 0.923 39 P HA -0.244 nan 4.420 nan 0.000 0.215 39 P C 1.249 178.540 177.300 -0.015 0.000 1.163 39 P CA 1.586 64.687 63.100 0.001 0.000 0.894 39 P CB -0.260 31.444 31.700 0.006 0.000 0.791 40 E N -0.135 120.052 120.200 -0.020 0.000 2.472 40 E HA -0.035 4.315 4.350 -0.000 0.000 0.200 40 E C 0.375 176.941 176.600 -0.055 0.000 1.046 40 E CA 0.623 57.004 56.400 -0.032 0.000 0.871 40 E CB -0.793 28.890 29.700 -0.027 0.000 0.806 40 E HN 0.163 nan 8.360 nan 0.000 0.533 41 S N 1.845 117.501 115.700 -0.073 0.000 2.634 41 S HA 0.159 4.629 4.470 -0.000 0.000 0.261 41 S C 0.566 175.114 174.600 -0.086 0.000 1.271 41 S CA 0.174 58.305 58.200 -0.115 0.000 0.985 41 S CB 0.664 63.766 63.200 -0.164 0.000 0.968 41 S HN 0.495 nan 8.310 nan 0.000 0.568 42 D N -1.007 119.333 120.400 -0.100 0.000 2.583 42 D HA 0.082 4.722 4.640 -0.000 0.000 0.282 42 D C -0.310 175.946 176.300 -0.074 0.000 1.485 42 D CA -0.181 53.777 54.000 -0.070 0.000 0.834 42 D CB -0.782 39.982 40.800 -0.060 0.000 1.258 42 D HN 0.295 nan 8.370 nan 0.000 0.470 43 L N 0.939 122.100 121.223 -0.104 0.000 2.436 43 L HA 0.241 4.581 4.340 -0.000 0.000 0.265 43 L C 0.900 177.740 176.870 -0.051 0.000 1.168 43 L CA -0.516 54.267 54.840 -0.096 0.000 0.815 43 L CB 0.585 42.548 42.059 -0.158 0.000 1.109 43 L HN -0.049 nan 8.230 nan 0.000 0.462 44 N N 2.441 121.121 118.700 -0.035 0.000 2.448 44 N HA 0.028 4.768 4.740 -0.000 0.000 0.250 44 N C 0.827 176.344 175.510 0.012 0.000 1.136 44 N CA 0.171 53.214 53.050 -0.012 0.000 0.953 44 N CB 0.698 39.176 38.487 -0.016 0.000 1.251 44 N HN 0.634 nan 8.380 nan 0.000 0.502 45 L N 2.760 124.004 121.223 0.035 0.000 2.263 45 L HA -0.189 4.151 4.340 -0.000 0.000 0.216 45 L C 1.431 178.337 176.870 0.060 0.000 1.111 45 L CA 1.161 56.049 54.840 0.080 0.000 0.773 45 L CB -0.068 42.051 42.059 0.101 0.000 0.906 45 L HN 0.470 nan 8.230 nan 0.000 0.439 46 T N -0.231 114.342 114.554 0.033 0.000 3.007 46 T HA -0.091 4.259 4.350 -0.000 0.000 0.270 46 T C 1.441 176.148 174.700 0.012 0.000 1.107 46 T CA 0.777 62.889 62.100 0.021 0.000 1.118 46 T CB -0.085 68.789 68.868 0.010 0.000 0.889 46 T HN 0.296 nan 8.240 nan 0.000 0.506 47 L N 1.239 122.468 121.223 0.010 0.000 2.791 47 L HA 0.287 4.627 4.340 -0.000 0.000 0.239 47 L C -0.417 176.457 176.870 0.007 0.000 1.203 47 L CA -0.157 54.682 54.840 -0.001 0.000 1.002 47 L CB 0.479 42.528 42.059 -0.016 0.000 1.295 47 L HN 0.009 nan 8.230 nan 0.000 0.504 48 V N 0.703 120.633 119.914 0.025 0.000 2.284 48 V HA 0.158 4.278 4.120 -0.000 0.000 0.274 48 V C 0.192 176.272 176.094 -0.023 0.000 1.023 48 V CA -0.769 61.547 62.300 0.027 0.000 0.808 48 V CB 1.179 33.067 31.823 0.107 0.000 1.035 48 V HN 0.189 nan 8.190 nan 0.000 0.445 49 E N 4.868 125.049 120.200 -0.032 0.000 2.175 49 E HA -0.034 4.316 4.350 -0.000 0.000 0.247 49 E C 0.940 177.443 176.600 -0.163 0.000 1.259 49 E CA 0.114 56.469 56.400 -0.076 0.000 0.969 49 E CB 0.401 30.054 29.700 -0.079 0.000 1.051 49 E HN 0.663 nan 8.360 nan 0.000 0.448 50 Q N 1.903 121.619 119.800 -0.139 0.000 2.061 50 Q HA -0.152 4.187 4.340 -0.000 0.000 0.204 50 Q C -0.670 175.224 176.000 -0.177 0.000 0.984 50 Q CA 1.385 57.080 55.803 -0.180 0.000 0.846 50 Q CB -0.870 27.858 28.738 -0.017 0.000 0.902 50 Q HN 0.355 nan 8.270 nan 0.000 0.421 51 P HA -0.193 nan 4.420 nan 0.000 0.216 51 P C 1.004 178.174 177.300 -0.217 0.000 1.153 51 P CA 1.425 64.418 63.100 -0.177 0.000 0.858 51 P CB 0.063 31.683 31.700 -0.133 0.000 0.789 52 Q N -1.165 118.481 119.800 -0.257 0.000 2.020 52 Q HA -0.091 4.249 4.340 -0.000 0.000 0.198 52 Q C 2.079 177.949 176.000 -0.217 0.000 0.974 52 Q CA 0.961 56.598 55.803 -0.277 0.000 0.829 52 Q CB -1.474 26.817 28.738 -0.745 0.000 0.894 52 Q HN 0.101 nan 8.270 nan 0.000 0.433 53 L N 0.407 121.511 121.223 -0.197 0.000 2.089 53 L HA -0.238 4.102 4.340 -0.000 0.000 0.213 53 L C 1.822 178.452 176.870 -0.401 0.000 1.079 53 L CA 2.111 56.688 54.840 -0.439 0.000 0.758 53 L CB -1.006 40.552 42.059 -0.836 0.000 0.891 53 L HN 0.259 nan 8.230 nan 0.000 0.433 54 T N -1.321 113.111 114.554 -0.202 0.000 2.720 54 T HA -0.170 4.179 4.350 -0.000 0.000 0.268 54 T C 1.912 176.477 174.700 -0.224 0.000 1.037 54 T CA 1.679 63.738 62.100 -0.069 0.000 1.144 54 T CB -0.382 68.307 68.868 -0.299 0.000 0.864 54 T HN 0.249 nan 8.240 nan 0.000 0.444 55 V N 1.647 121.431 119.914 -0.216 0.000 2.283 55 V HA -0.075 4.045 4.120 -0.000 0.000 0.243 55 V C 2.941 179.000 176.094 -0.060 0.000 1.039 55 V CA 1.470 63.764 62.300 -0.010 0.000 1.016 55 V CB -1.361 30.560 31.823 0.162 0.000 0.650 55 V HN 0.502 nan 8.190 nan 0.000 0.449 56 A N 0.234 122.873 122.820 -0.302 0.000 1.927 56 A HA -0.390 3.930 4.320 -0.000 0.000 0.220 56 A C 1.984 179.297 177.584 -0.452 0.000 1.185 56 A CA 2.676 54.391 52.037 -0.538 0.000 0.639 56 A CB -0.880 17.206 19.000 -1.524 0.000 0.820 56 A HN 0.654 nan 8.150 nan 0.000 0.451 57 D N -1.375 118.834 120.400 -0.318 0.000 2.078 57 D HA -0.187 4.453 4.640 -0.000 0.000 0.193 57 D C 2.170 178.359 176.300 -0.185 0.000 0.990 57 D CA 1.582 55.432 54.000 -0.249 0.000 0.827 57 D CB -0.065 40.877 40.800 0.237 0.000 0.975 57 D HN 0.281 nan 8.370 nan 0.000 0.451 58 R N 0.227 120.730 120.500 0.005 0.000 2.096 58 R HA -0.090 4.250 4.340 -0.000 0.000 0.240 58 R C 2.313 178.602 176.300 -0.020 0.000 1.139 58 R CA 1.250 57.405 56.100 0.092 0.000 0.952 58 R CB -0.753 29.773 30.300 0.376 0.000 0.854 58 R HN 0.349 nan 8.270 nan 0.000 0.436 59 I N -0.117 120.423 120.570 -0.050 0.000 2.099 59 I HA -0.361 3.809 4.170 -0.000 0.000 0.239 59 I C 2.667 178.727 176.117 -0.095 0.000 1.066 59 I CA 1.778 63.047 61.300 -0.051 0.000 1.324 59 I CB -0.396 37.595 38.000 -0.016 0.000 1.037 59 I HN 0.262 nan 8.210 nan 0.000 0.401 60 R N 0.960 121.300 120.500 -0.266 0.000 2.112 60 R HA -0.235 4.105 4.340 -0.000 0.000 0.242 60 R C 2.510 178.659 176.300 -0.252 0.000 1.137 60 R CA 1.875 57.742 56.100 -0.388 0.000 0.944 60 R CB -0.180 29.642 30.300 -0.797 0.000 0.857 60 R HN 0.296 nan 8.270 nan 0.000 0.435 61 R N -0.322 120.043 120.500 -0.224 0.000 2.113 61 R HA -0.148 4.192 4.340 -0.000 0.000 0.231 61 R C 2.363 178.656 176.300 -0.012 0.000 1.129 61 R CA 2.009 58.035 56.100 -0.124 0.000 0.915 61 R CB -0.836 29.411 30.300 -0.088 0.000 0.837 61 R HN 0.112 nan 8.270 nan 0.000 0.430 62 V N 1.052 120.976 119.914 0.016 0.000 2.370 62 V HA -0.295 3.825 4.120 -0.000 0.000 0.252 62 V C 2.011 178.173 176.094 0.114 0.000 1.068 62 V CA 2.025 64.377 62.300 0.086 0.000 1.061 62 V CB -0.626 31.223 31.823 0.044 0.000 0.656 62 V HN 0.255 nan 8.190 nan 0.000 0.455 63 F N 0.196 120.113 119.950 -0.054 0.000 2.051 63 F HA -0.185 4.342 4.527 -0.000 0.000 0.296 63 F C 2.120 177.904 175.800 -0.026 0.000 1.122 63 F CA 1.872 59.845 58.000 -0.045 0.000 1.201 63 F CB -0.260 38.675 39.000 -0.108 0.000 0.978 63 F HN 0.008 nan 8.300 nan 0.000 0.472 64 L N -0.891 120.417 121.223 0.141 0.000 1.970 64 L HA -0.286 4.054 4.340 -0.000 0.000 0.212 64 L C 2.423 179.332 176.870 0.064 0.000 1.071 64 L CA 1.935 56.784 54.840 0.015 0.000 0.751 64 L CB -1.316 40.614 42.059 -0.215 0.000 0.889 64 L HN 0.285 nan 8.230 nan 0.000 0.432 65 Y N 1.370 121.630 120.300 -0.067 0.000 2.040 65 Y HA -0.377 4.173 4.550 -0.000 0.000 0.275 65 Y C 2.594 178.402 175.900 -0.153 0.000 1.171 65 Y CA 2.256 60.310 58.100 -0.077 0.000 1.123 65 Y CB -0.468 37.946 38.460 -0.076 0.000 0.963 65 Y HN 0.154 nan 8.280 nan 0.000 0.493 66 E N 0.062 120.051 120.200 -0.353 0.000 2.160 66 E HA -0.233 4.117 4.350 -0.000 0.000 0.195 66 E C 2.111 178.226 176.600 -0.809 0.000 0.991 66 E CA 1.576 57.586 56.400 -0.650 0.000 0.810 66 E CB -0.837 28.626 29.700 -0.394 0.000 0.742 66 E HN 0.730 nan 8.360 nan 0.000 0.466 67 W N 1.074 121.968 121.300 -0.677 0.000 2.381 67 W HA -0.092 4.568 4.660 -0.000 0.000 0.301 67 W C 1.244 177.516 176.519 -0.412 0.000 1.205 67 W CA 1.557 58.564 57.345 -0.563 0.000 1.285 67 W CB -0.584 28.636 29.460 -0.401 0.000 1.133 67 W HN 0.127 nan 8.180 nan 0.000 0.521 68 N N 0.333 118.993 118.700 -0.066 0.000 2.289 68 N HA -0.188 4.552 4.740 -0.000 0.000 0.184 68 N C 1.653 176.994 175.510 -0.283 0.000 1.016 68 N CA 0.953 53.962 53.050 -0.069 0.000 0.872 68 N CB -0.132 38.379 38.487 0.041 0.000 0.973 68 N HN -0.017 nan 8.380 nan 0.000 0.433 69 K N 0.593 120.681 120.400 -0.520 0.000 2.209 69 K HA -0.102 4.218 4.320 -0.000 0.000 0.204 69 K C 1.459 177.822 176.600 -0.396 0.000 1.048 69 K CA 1.066 57.038 56.287 -0.526 0.000 0.940 69 K CB -0.230 31.818 32.500 -0.753 0.000 0.729 69 K HN 0.363 nan 8.250 nan 0.000 0.451 70 F N 1.064 120.730 119.950 -0.473 0.000 2.164 70 F HA -0.118 4.408 4.527 -0.000 0.000 0.287 70 F C 2.678 178.142 175.800 -0.560 0.000 1.086 70 F CA 0.470 58.085 58.000 -0.642 0.000 1.249 70 F CB -0.463 37.919 39.000 -1.029 0.000 1.059 70 F HN -0.016 nan 8.300 nan 0.000 0.490 71 S N -0.179 115.283 115.700 -0.398 0.000 2.493 71 S HA -0.185 4.285 4.470 -0.000 0.000 0.243 71 S C 0.946 175.473 174.600 -0.120 0.000 0.991 71 S CA 0.690 58.743 58.200 -0.245 0.000 0.957 71 S CB -0.449 62.682 63.200 -0.114 0.000 0.756 71 S HN 0.280 nan 8.310 nan 0.000 0.521 72 K N 0.578 120.903 120.400 -0.125 0.000 3.130 72 K HA -0.204 4.116 4.320 -0.000 0.000 0.282 72 K C 0.151 176.735 176.600 -0.027 0.000 1.145 72 K CA 1.682 57.925 56.287 -0.073 0.000 0.831 72 K CB -2.303 30.159 32.500 -0.063 0.000 1.226 72 K HN 1.017 nan 8.250 nan 0.000 0.478 73 Q N -2.163 117.636 119.800 -0.001 0.000 2.814 73 Q HA 0.447 4.787 4.340 -0.000 0.000 0.322 73 Q C -1.078 174.984 176.000 0.104 0.000 0.861 73 Q CA -1.124 54.708 55.803 0.048 0.000 0.773 73 Q CB 0.843 29.613 28.738 0.053 0.000 1.423 73 Q HN -0.136 nan 8.270 nan 0.000 0.495 74 E N 1.440 121.715 120.200 0.125 0.000 1.932 74 E HA 0.253 4.603 4.350 -0.000 0.000 0.259 74 E C -0.872 175.862 176.600 0.223 0.000 1.099 74 E CA -0.080 56.425 56.400 0.175 0.000 0.970 74 E CB 0.852 30.639 29.700 0.145 0.000 1.143 74 E HN 0.432 nan 8.360 nan 0.000 0.441 75 S N 3.114 118.996 115.700 0.303 0.000 2.525 75 S HA 0.051 4.521 4.470 -0.000 0.000 0.285 75 S C 0.494 175.334 174.600 0.400 0.000 1.283 75 S CA -0.215 58.202 58.200 0.362 0.000 1.072 75 S CB 0.607 64.119 63.200 0.519 0.000 0.867 75 S HN 0.135 nan 8.310 nan 0.000 0.492 76 K N 3.357 123.956 120.400 0.332 0.000 2.401 76 K HA 0.306 4.626 4.320 -0.000 0.000 0.278 76 K C -0.115 176.766 176.600 0.468 0.000 1.018 76 K CA 0.167 56.639 56.287 0.309 0.000 0.981 76 K CB 0.023 32.721 32.500 0.329 0.000 0.933 76 K HN 0.599 nan 8.250 nan 0.000 0.477 77 F N -0.069 120.034 119.950 0.254 0.000 2.824 77 F HA 0.743 5.270 4.527 -0.000 0.000 0.330 77 F C -1.322 174.592 175.800 0.190 0.000 1.175 77 F CA -1.811 56.297 58.000 0.180 0.000 0.974 77 F CB 1.216 40.290 39.000 0.124 0.000 1.430 77 F HN 0.262 nan 8.300 nan 0.000 0.507 78 F N 1.753 121.925 119.950 0.370 0.000 3.482 78 F HA 0.560 5.087 4.527 -0.000 0.000 0.383 78 F C -2.087 173.879 175.800 0.277 0.000 1.242 78 F CA -0.696 57.437 58.000 0.222 0.000 1.339 78 F CB 0.789 39.719 39.000 -0.116 0.000 1.855 78 F HN 0.498 nan 8.300 nan 0.000 0.731 79 V N 5.347 125.285 119.914 0.039 0.000 2.481 79 V HA 0.471 4.591 4.120 -0.000 0.000 0.286 79 V C -0.422 175.693 176.094 0.034 0.000 1.042 79 V CA -0.356 61.985 62.300 0.069 0.000 0.928 79 V CB 1.660 33.541 31.823 0.096 0.000 0.986 79 V HN 0.712 nan 8.190 nan 0.000 0.462 80 Q N 4.301 124.187 119.800 0.143 0.000 2.310 80 Q HA 0.428 4.768 4.340 -0.000 0.000 0.270 80 Q C -1.479 174.771 176.000 0.417 0.000 1.025 80 Q CA -0.547 55.362 55.803 0.176 0.000 0.772 80 Q CB 1.680 30.461 28.738 0.072 0.000 1.253 80 Q HN 0.765 nan 8.270 nan 0.000 0.450 81 F N 3.817 123.948 119.950 0.301 0.000 2.445 81 F HA 0.327 4.854 4.527 -0.000 0.000 0.359 81 F C -0.255 175.647 175.800 0.170 0.000 1.101 81 F CA -0.221 57.955 58.000 0.294 0.000 1.177 81 F CB 0.658 39.855 39.000 0.328 0.000 1.110 81 F HN 0.583 nan 8.300 nan 0.000 0.522 82 E N 5.306 125.558 120.200 0.087 0.000 2.263 82 E HA 0.284 4.634 4.350 -0.000 0.000 0.264 82 E C -1.270 175.010 176.600 -0.533 0.000 0.923 82 E CA -1.278 55.009 56.400 -0.188 0.000 0.802 82 E CB 2.584 32.291 29.700 0.011 0.000 1.228 82 E HN 0.437 nan 8.360 nan 0.000 0.417 83 K N 1.253 121.340 120.400 -0.521 0.000 2.502 83 K HA 0.503 4.823 4.320 -0.000 0.000 0.254 83 K C -0.750 175.527 176.600 -0.538 0.000 0.947 83 K CA -0.391 55.430 56.287 -0.777 0.000 0.834 83 K CB 1.329 33.350 32.500 -0.798 0.000 1.112 83 K HN 0.654 nan 8.250 nan 0.000 0.427 84 G N 0.680 109.174 108.800 -0.509 0.000 3.075 84 G HA2 0.171 4.130 3.960 -0.000 0.000 0.253 84 G HA3 0.171 4.130 3.960 -0.000 0.000 0.253 84 G C 0.702 175.462 174.900 -0.233 0.000 1.353 84 G CA -0.312 44.654 45.100 -0.224 0.000 1.051 84 G HN 0.601 nan 8.290 nan 0.000 0.553 85 S N -0.841 114.781 115.700 -0.129 0.000 2.368 85 S HA -0.118 4.352 4.470 -0.000 0.000 0.225 85 S C 1.842 176.337 174.600 -0.174 0.000 1.030 85 S CA 1.906 60.026 58.200 -0.134 0.000 0.999 85 S CB -0.196 62.954 63.200 -0.082 0.000 0.844 85 S HN 0.509 nan 8.310 nan 0.000 0.459 86 E N 0.881 120.950 120.200 -0.219 0.000 2.030 86 E HA 0.199 4.549 4.350 -0.000 0.000 0.189 86 E C -0.105 176.255 176.600 -0.400 0.000 0.974 86 E CA 0.836 56.962 56.400 -0.457 0.000 0.807 86 E CB 0.191 29.422 29.700 -0.781 0.000 0.771 86 E HN 0.781 nan 8.360 nan 0.000 0.451 87 Y N -3.873 116.457 120.300 0.051 0.000 2.814 87 Y HA 0.390 4.940 4.550 -0.000 0.000 0.348 87 Y C -1.053 174.752 175.900 -0.158 0.000 1.245 87 Y CA -2.376 55.733 58.100 0.015 0.000 1.086 87 Y CB -0.256 38.525 38.460 0.535 0.000 1.373 87 Y HN -0.237 nan 8.280 nan 0.000 0.451 88 F N 1.883 121.890 119.950 0.094 0.000 2.506 88 F HA 0.479 5.006 4.527 -0.000 0.000 0.351 88 F C 0.305 176.210 175.800 0.176 0.000 1.136 88 F CA 0.681 58.616 58.000 -0.108 0.000 1.298 88 F CB 0.295 39.292 39.000 -0.004 0.000 1.145 88 F HN 0.654 nan 8.300 nan 0.000 0.593 89 H N 0.201 119.597 119.070 0.543 0.000 3.128 89 H HA 0.387 4.943 4.556 -0.000 0.000 0.336 89 H C -1.406 174.244 175.328 0.536 0.000 1.026 89 H CA -1.147 55.198 56.048 0.495 0.000 1.376 89 H CB -0.231 29.759 29.762 0.381 0.000 1.882 89 H HN 0.558 nan 8.280 nan 0.000 0.479 90 L N 3.611 125.183 121.223 0.581 0.000 2.456 90 L HA 0.139 4.479 4.340 -0.000 0.000 0.277 90 L C -0.153 176.905 176.870 0.313 0.000 1.124 90 L CA -0.118 54.972 54.840 0.416 0.000 0.880 90 L CB -0.158 41.962 42.059 0.102 0.000 1.192 90 L HN 0.678 nan 8.230 nan 0.000 0.463 91 H N 1.903 121.109 119.070 0.227 0.000 2.934 91 H HA 0.193 4.748 4.556 -0.000 0.000 0.273 91 H C -0.157 175.212 175.328 0.068 0.000 1.121 91 H CA -0.005 56.129 56.048 0.144 0.000 1.451 91 H CB 0.438 30.321 29.762 0.201 0.000 1.469 91 H HN 0.432 nan 8.280 nan 0.000 0.476 92 T N 5.178 119.735 114.554 0.005 0.000 2.824 92 T HA 0.448 4.798 4.350 -0.000 0.000 0.280 92 T C 0.082 174.781 174.700 -0.001 0.000 0.995 92 T CA -0.770 61.275 62.100 -0.091 0.000 1.009 92 T CB 0.905 69.505 68.868 -0.447 0.000 0.955 92 T HN 0.352 nan 8.240 nan 0.000 0.452 93 L N 3.873 125.146 121.223 0.083 0.000 2.377 93 L HA 0.566 4.906 4.340 -0.000 0.000 0.270 93 L C -0.374 176.607 176.870 0.185 0.000 0.991 93 L CA -1.009 53.904 54.840 0.121 0.000 0.851 93 L CB 1.402 43.503 42.059 0.070 0.000 1.218 93 L HN 0.476 nan 8.230 nan 0.000 0.420 94 V N 0.095 120.108 119.914 0.163 0.000 2.769 94 V HA 0.546 4.666 4.120 -0.000 0.000 0.312 94 V C -0.126 176.170 176.094 0.336 0.000 1.058 94 V CA -0.971 61.404 62.300 0.126 0.000 0.952 94 V CB 1.754 33.161 31.823 -0.693 0.000 1.019 94 V HN 0.789 nan 8.190 nan 0.000 0.445 95 E N 0.917 121.298 120.200 0.301 0.000 2.316 95 E HA 0.207 4.557 4.350 -0.000 0.000 0.275 95 E C 1.069 177.652 176.600 -0.027 0.000 1.029 95 E CA 0.173 56.451 56.400 -0.202 0.000 0.871 95 E CB 1.300 30.816 29.700 -0.307 0.000 1.022 95 E HN 0.908 nan 8.360 nan 0.000 0.418 96 T N 0.609 114.954 114.554 -0.350 0.000 2.803 96 T HA -0.156 4.194 4.350 -0.000 0.000 0.269 96 T C 0.880 175.552 174.700 -0.048 0.000 1.052 96 T CA 0.698 62.575 62.100 -0.372 0.000 1.136 96 T CB -0.519 67.940 68.868 -0.682 0.000 0.864 96 T HN 0.383 nan 8.240 nan 0.000 0.467 97 S N 1.854 117.511 115.700 -0.072 0.000 3.899 97 S HA 0.299 4.769 4.470 -0.000 0.000 0.465 97 S C 1.542 176.146 174.600 0.007 0.000 0.974 97 S CA 0.605 58.791 58.200 -0.024 0.000 1.596 97 S CB -1.184 62.008 63.200 -0.013 0.000 0.943 97 S HN 1.202 nan 8.310 nan 0.000 0.575 98 G N 2.380 111.169 108.800 -0.019 0.000 2.218 98 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.216 98 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.216 98 G C -0.081 174.756 174.900 -0.104 0.000 0.994 98 G CA -0.412 44.649 45.100 -0.065 0.000 0.637 98 G HN 0.591 nan 8.290 nan 0.000 0.505 99 I N 2.278 122.841 120.570 -0.011 0.000 2.390 99 I HA 0.490 4.660 4.170 -0.000 0.000 0.283 99 I C 0.679 176.922 176.117 0.211 0.000 1.016 99 I CA -0.999 60.313 61.300 0.021 0.000 1.151 99 I CB 0.955 38.978 38.000 0.038 0.000 1.293 99 I HN 0.150 nan 8.210 nan 0.000 0.458 100 S N 3.557 119.328 115.700 0.119 0.000 2.549 100 S HA 0.028 4.497 4.470 -0.000 0.000 0.283 100 S C 1.503 176.178 174.600 0.124 0.000 1.320 100 S CA 0.162 58.437 58.200 0.125 0.000 1.058 100 S CB 0.732 63.970 63.200 0.063 0.000 0.882 100 S HN 0.693 nan 8.310 nan 0.000 0.498 101 S N 4.084 119.869 115.700 0.142 0.000 2.419 101 S HA -0.163 4.307 4.470 -0.000 0.000 0.235 101 S C 1.811 176.394 174.600 -0.029 0.000 1.019 101 S CA 1.732 59.946 58.200 0.025 0.000 0.982 101 S CB -0.484 62.757 63.200 0.069 0.000 0.789 101 S HN 0.806 nan 8.310 nan 0.000 0.490 102 M N 1.857 121.455 119.600 -0.004 0.000 2.229 102 M HA 0.032 4.512 4.480 -0.000 0.000 0.264 102 M C 1.419 177.686 176.300 -0.055 0.000 1.063 102 M CA 1.648 56.931 55.300 -0.028 0.000 1.114 102 M CB -0.337 32.251 32.600 -0.019 0.000 1.387 102 M HN 0.229 nan 8.290 nan 0.000 0.420 103 V N -2.148 117.742 119.914 -0.041 0.000 3.271 103 V HA 0.200 4.319 4.120 -0.000 0.000 0.327 103 V C 1.604 177.669 176.094 -0.049 0.000 1.389 103 V CA -0.187 62.060 62.300 -0.087 0.000 1.156 103 V CB -1.200 30.576 31.823 -0.078 0.000 1.103 103 V HN 0.424 nan 8.190 nan 0.000 0.453 104 L N 3.087 124.281 121.223 -0.049 0.000 1.941 104 L HA 0.077 4.416 4.340 -0.000 0.000 0.224 104 L C 2.501 179.361 176.870 -0.016 0.000 1.081 104 L CA 2.862 57.676 54.840 -0.044 0.000 0.784 104 L CB -1.395 40.530 42.059 -0.223 0.000 0.894 104 L HN 0.348 nan 8.230 nan 0.000 0.436 105 G N 0.121 108.881 108.800 -0.067 0.000 2.764 105 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.219 105 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.219 105 G C 1.471 176.300 174.900 -0.119 0.000 1.259 105 G CA 1.841 46.902 45.100 -0.065 0.000 0.793 105 G HN 0.627 nan 8.290 nan 0.000 0.633 106 R N -0.233 120.129 120.500 -0.229 0.000 2.246 106 R HA -0.289 4.051 4.340 -0.000 0.000 0.266 106 R C 2.199 178.239 176.300 -0.434 0.000 1.163 106 R CA 2.232 58.111 56.100 -0.368 0.000 0.992 106 R CB -1.310 28.664 30.300 -0.543 0.000 0.895 106 R HN 0.588 nan 8.270 nan 0.000 0.465 107 Y N 1.156 121.272 120.300 -0.305 0.000 2.177 107 Y HA -0.061 4.489 4.550 -0.000 0.000 0.291 107 Y C 2.933 178.795 175.900 -0.064 0.000 1.117 107 Y CA 0.749 58.568 58.100 -0.469 0.000 1.114 107 Y CB -0.365 37.573 38.460 -0.871 0.000 1.017 107 Y HN -0.236 nan 8.280 nan 0.000 0.505 108 V N -0.396 119.626 119.914 0.179 0.000 2.250 108 V HA -0.390 3.730 4.120 -0.000 0.000 0.253 108 V C 2.203 178.368 176.094 0.119 0.000 1.065 108 V CA 2.359 64.786 62.300 0.211 0.000 1.039 108 V CB -1.065 30.866 31.823 0.181 0.000 0.647 108 V HN 0.351 nan 8.190 nan 0.000 0.446 109 S N -1.391 114.330 115.700 0.036 0.000 2.419 109 S HA -0.268 4.202 4.470 -0.000 0.000 0.233 109 S C 1.992 176.610 174.600 0.030 0.000 1.016 109 S CA 1.544 59.745 58.200 0.003 0.000 0.974 109 S CB -0.317 62.861 63.200 -0.035 0.000 0.786 109 S HN 0.655 nan 8.310 nan 0.000 0.492 110 Q N 0.405 120.236 119.800 0.052 0.000 2.170 110 Q HA -0.013 4.327 4.340 -0.000 0.000 0.203 110 Q C 1.898 177.979 176.000 0.135 0.000 0.976 110 Q CA 1.140 57.004 55.803 0.101 0.000 0.858 110 Q CB -0.166 28.677 28.738 0.175 0.000 0.907 110 Q HN 0.552 nan 8.270 nan 0.000 0.433 111 I N -0.363 120.296 120.570 0.149 0.000 2.193 111 I HA -0.276 3.894 4.170 -0.000 0.000 0.240 111 I C 2.536 178.699 176.117 0.076 0.000 1.084 111 I CA 0.934 62.285 61.300 0.084 0.000 1.365 111 I CB -0.371 37.643 38.000 0.023 0.000 1.064 111 I HN 0.185 nan 8.210 nan 0.000 0.410 112 R N 1.482 122.010 120.500 0.047 0.000 2.136 112 R HA -0.292 4.048 4.340 -0.000 0.000 0.242 112 R C 2.348 178.718 176.300 0.116 0.000 1.131 112 R CA 2.345 58.437 56.100 -0.013 0.000 0.937 112 R CB -0.491 29.739 30.300 -0.116 0.000 0.863 112 R HN 0.389 nan 8.270 nan 0.000 0.435 113 A N 0.358 123.238 122.820 0.101 0.000 1.948 113 A HA -0.281 4.039 4.320 -0.000 0.000 0.220 113 A C 2.069 179.716 177.584 0.106 0.000 1.177 113 A CA 1.892 53.998 52.037 0.116 0.000 0.636 113 A CB -0.599 18.446 19.000 0.076 0.000 0.815 113 A HN 0.544 nan 8.150 nan 0.000 0.449 114 Q N -0.117 119.733 119.800 0.084 0.000 2.016 114 Q HA -0.053 4.287 4.340 -0.000 0.000 0.200 114 Q C 1.914 177.947 176.000 0.054 0.000 0.978 114 Q CA 1.643 57.480 55.803 0.057 0.000 0.833 114 Q CB -0.498 28.262 28.738 0.036 0.000 0.895 114 Q HN 0.648 nan 8.270 nan 0.000 0.427 115 L N -0.565 120.708 121.223 0.084 0.000 2.021 115 L HA -0.276 4.064 4.340 -0.000 0.000 0.215 115 L C 2.297 179.166 176.870 -0.002 0.000 1.074 115 L CA 1.443 56.313 54.840 0.050 0.000 0.760 115 L CB -0.847 41.331 42.059 0.198 0.000 0.889 115 L HN 0.164 nan 8.230 nan 0.000 0.433 116 V N -0.124 119.900 119.914 0.184 0.000 2.255 116 V HA -0.353 3.767 4.120 -0.000 0.000 0.247 116 V C 2.553 178.683 176.094 0.060 0.000 1.051 116 V CA 2.217 64.632 62.300 0.191 0.000 1.018 116 V CB -0.592 31.383 31.823 0.254 0.000 0.641 116 V HN 0.439 nan 8.190 nan 0.000 0.445 117 K N -0.497 119.928 120.400 0.041 0.000 2.057 117 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 117 K C 1.923 178.498 176.600 -0.042 0.000 1.049 117 K CA 1.716 58.005 56.287 0.004 0.000 0.931 117 K CB -0.077 32.430 32.500 0.011 0.000 0.714 117 K HN 0.351 nan 8.250 nan 0.000 0.440 118 V N -0.141 119.733 119.914 -0.066 0.000 2.326 118 V HA -0.158 3.962 4.120 -0.000 0.000 0.237 118 V C 2.228 178.205 176.094 -0.196 0.000 1.044 118 V CA 1.197 63.429 62.300 -0.114 0.000 1.035 118 V CB -0.179 31.590 31.823 -0.091 0.000 0.675 118 V HN 0.076 nan 8.190 nan 0.000 0.470 119 V N -0.374 119.375 119.914 -0.275 0.000 2.261 119 V HA -0.211 3.909 4.120 -0.000 0.000 0.246 119 V C 1.812 177.701 176.094 -0.341 0.000 1.047 119 V CA 2.121 64.171 62.300 -0.417 0.000 1.015 119 V CB -0.705 30.686 31.823 -0.720 0.000 0.642 119 V HN 0.527 nan 8.190 nan 0.000 0.446 120 F N -0.229 119.640 119.950 -0.136 0.000 2.713 120 F HA 0.334 4.860 4.527 -0.000 0.000 0.294 120 F C 0.784 176.426 175.800 -0.264 0.000 1.152 120 F CA -0.485 57.325 58.000 -0.317 0.000 1.385 120 F CB -0.581 38.229 39.000 -0.317 0.000 0.981 120 F HN 0.165 nan 8.300 nan 0.000 0.514 121 Q N 0.770 120.538 119.800 -0.053 0.000 2.439 121 Q HA -0.240 4.100 4.340 -0.000 0.000 0.361 121 Q C 1.252 177.237 176.000 -0.026 0.000 1.408 121 Q CA 0.546 56.317 55.803 -0.053 0.000 1.052 121 Q CB -1.693 27.005 28.738 -0.066 0.000 1.233 121 Q HN 0.813 nan 8.270 nan 0.000 0.347 122 G N 0.340 109.141 108.800 0.002 0.000 2.296 122 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.282 122 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.282 122 G C 0.119 175.022 174.900 0.006 0.000 1.014 122 G CA 0.415 45.524 45.100 0.014 0.000 0.812 122 G HN 0.530 nan 8.290 nan 0.000 0.508 123 I N 0.309 120.878 120.570 -0.002 0.000 2.330 123 I HA 0.310 4.480 4.170 -0.000 0.000 0.289 123 I C 0.396 176.463 176.117 -0.082 0.000 1.001 123 I CA -1.600 59.663 61.300 -0.062 0.000 1.193 123 I CB 1.380 39.297 38.000 -0.137 0.000 1.345 123 I HN 0.122 nan 8.210 nan 0.000 0.461 124 E N 8.979 129.138 120.200 -0.069 0.000 2.238 124 E HA 0.192 4.542 4.350 -0.000 0.000 0.264 124 E C -2.322 174.130 176.600 -0.247 0.000 1.136 124 E CA -1.498 54.853 56.400 -0.083 0.000 0.929 124 E CB 0.396 30.092 29.700 -0.005 0.000 1.010 124 E HN 0.247 nan 8.360 nan 0.000 0.440 125 P HA -0.071 nan 4.420 nan 0.000 0.260 125 P C -0.597 176.443 177.300 -0.432 0.000 1.185 125 P CA 0.186 62.885 63.100 -0.669 0.000 0.763 125 P CB 0.501 31.463 31.700 -1.230 0.000 0.776 126 Q N 2.840 122.447 119.800 -0.321 0.000 2.800 126 Q HA 0.127 4.467 4.340 -0.000 0.000 0.261 126 Q C -0.207 175.656 176.000 -0.229 0.000 1.093 126 Q CA 0.396 56.064 55.803 -0.226 0.000 0.943 126 Q CB -0.733 27.882 28.738 -0.205 0.000 1.591 126 Q HN 0.404 nan 8.270 nan 0.000 0.429 127 I N 0.175 120.627 120.570 -0.198 0.000 2.465 127 I HA 0.140 4.310 4.170 -0.000 0.000 0.291 127 I C 0.169 176.333 176.117 0.078 0.000 1.014 127 I CA -0.964 60.280 61.300 -0.093 0.000 1.093 127 I CB 1.494 39.415 38.000 -0.131 0.000 1.267 127 I HN -0.086 nan 8.210 nan 0.000 0.431 128 N N 5.751 124.518 118.700 0.111 0.000 2.434 128 N HA 0.049 4.789 4.740 -0.000 0.000 0.268 128 N C -0.749 174.877 175.510 0.194 0.000 1.256 128 N CA 0.626 53.766 53.050 0.151 0.000 0.914 128 N CB -0.060 38.511 38.487 0.139 0.000 1.088 128 N HN 0.502 nan 8.380 nan 0.000 0.478 129 D N 1.984 122.504 120.400 0.200 0.000 2.812 129 D HA -0.202 4.438 4.640 -0.000 0.000 0.237 129 D C 0.569 176.982 176.300 0.187 0.000 1.162 129 D CA 0.249 54.339 54.000 0.149 0.000 0.740 129 D CB -0.854 40.005 40.800 0.098 0.000 1.000 129 D HN 0.731 nan 8.370 nan 0.000 0.416 130 W N -0.713 120.604 121.300 0.027 0.000 3.077 130 W HA 0.274 4.934 4.660 -0.000 0.000 0.245 130 W C -0.326 176.228 176.519 0.058 0.000 1.316 130 W CA -0.004 57.356 57.345 0.024 0.000 1.537 130 W CB -0.154 29.323 29.460 0.028 0.000 1.131 130 W HN 0.040 nan 8.180 nan 0.000 0.695 131 V N 1.908 121.612 119.914 -0.351 0.000 2.658 131 V HA 0.499 4.619 4.120 -0.000 0.000 0.259 131 V C -0.021 175.953 176.094 -0.200 0.000 0.933 131 V CA -0.854 61.210 62.300 -0.394 0.000 0.871 131 V CB 0.049 31.432 31.823 -0.734 0.000 1.062 131 V HN 0.106 nan 8.190 nan 0.000 0.479 132 A N 4.572 127.328 122.820 -0.107 0.000 2.288 132 A HA 0.859 5.179 4.320 -0.000 0.000 0.320 132 A C -0.297 177.247 177.584 -0.066 0.000 1.217 132 A CA -0.493 51.502 52.037 -0.069 0.000 0.840 132 A CB 0.679 19.657 19.000 -0.036 0.000 1.179 132 A HN 0.668 nan 8.150 nan 0.000 0.504 133 I N 2.081 122.621 120.570 -0.051 0.000 2.496 133 I HA 0.087 4.257 4.170 -0.000 0.000 0.285 133 I C 0.450 176.536 176.117 -0.052 0.000 1.080 133 I CA 0.025 61.298 61.300 -0.045 0.000 1.404 133 I CB 1.240 39.213 38.000 -0.045 0.000 1.403 133 I HN 0.581 nan 8.210 nan 0.000 0.539 134 T N 6.999 121.518 114.554 -0.058 0.000 2.769 134 T HA 0.110 4.459 4.350 -0.000 0.000 0.293 134 T C 0.134 174.806 174.700 -0.046 0.000 0.931 134 T CA -0.440 61.623 62.100 -0.062 0.000 1.139 134 T CB -0.070 68.747 68.868 -0.086 0.000 0.881 134 T HN 0.318 nan 8.240 nan 0.000 0.532 135 K N 3.052 123.429 120.400 -0.038 0.000 2.156 135 K HA 0.281 4.601 4.320 -0.000 0.000 0.271 135 K C 1.071 177.659 176.600 -0.020 0.000 0.995 135 K CA -0.593 55.678 56.287 -0.027 0.000 0.890 135 K CB 1.890 34.377 32.500 -0.022 0.000 1.073 135 K HN 0.234 nan 8.250 nan 0.000 0.454 136 V N 1.964 121.870 119.914 -0.013 0.000 2.982 136 V HA -0.264 3.856 4.120 -0.000 0.000 0.265 136 V C 0.857 176.951 176.094 -0.000 0.000 1.122 136 V CA 1.629 63.925 62.300 -0.006 0.000 1.143 136 V CB -1.453 30.372 31.823 0.004 0.000 0.726 136 V HN 0.924 nan 8.190 nan 0.000 0.507 137 K N -2.440 117.959 120.400 -0.001 0.000 4.085 137 K HA 0.260 4.580 4.320 -0.000 0.000 0.515 137 K C -1.522 175.078 176.600 0.001 0.000 0.970 137 K CA -1.132 55.157 56.287 0.003 0.000 0.835 137 K CB 0.301 32.805 32.500 0.008 0.000 1.590 137 K HN -0.255 nan 8.250 nan 0.000 0.659 138 K N 0.831 121.233 120.400 0.004 0.000 2.297 138 K HA 0.297 4.617 4.320 -0.000 0.000 0.286 138 K C 0.816 177.417 176.600 0.001 0.000 1.053 138 K CA 0.618 56.907 56.287 0.003 0.000 0.940 138 K CB 0.281 32.784 32.500 0.006 0.000 1.019 138 K HN 0.946 nan 8.250 nan 0.000 0.475 139 G N 2.147 110.946 108.800 -0.002 0.000 2.166 139 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.260 139 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.260 139 G C 0.635 175.532 174.900 -0.004 0.000 0.986 139 G CA 0.540 45.637 45.100 -0.004 0.000 0.683 139 G HN 0.836 nan 8.290 nan 0.000 0.527 140 G N -0.481 108.317 108.800 -0.004 0.000 2.535 140 G HA2 0.765 4.725 3.960 -0.000 0.000 0.282 140 G HA3 0.765 4.725 3.960 -0.000 0.000 0.282 140 G C 0.556 175.453 174.900 -0.006 0.000 1.350 140 G CA 0.295 45.394 45.100 -0.002 0.000 1.039 140 G HN 1.454 nan 8.290 nan 0.000 0.509 141 A N -0.672 122.148 122.820 -0.000 0.000 2.257 141 A HA 0.528 4.847 4.320 -0.000 0.000 0.289 141 A C 0.301 177.881 177.584 -0.005 0.000 1.095 141 A CA -0.692 51.345 52.037 -0.000 0.000 0.836 141 A CB 0.363 19.372 19.000 0.016 0.000 1.111 141 A HN 0.521 nan 8.150 nan 0.000 0.497 142 N N 1.368 120.059 118.700 -0.016 0.000 2.416 142 N HA 0.075 4.815 4.740 -0.000 0.000 0.265 142 N C -0.114 175.421 175.510 0.042 0.000 1.195 142 N CA 0.288 53.318 53.050 -0.034 0.000 0.943 142 N CB 0.595 38.991 38.487 -0.153 0.000 1.115 142 N HN 0.639 nan 8.380 nan 0.000 0.481 143 K N 1.334 121.749 120.400 0.026 0.000 2.524 143 K HA 0.051 4.371 4.320 -0.000 0.000 0.279 143 K C -0.595 176.073 176.600 0.114 0.000 0.993 143 K CA 0.136 56.441 56.287 0.030 0.000 1.030 143 K CB 0.467 32.944 32.500 -0.038 0.000 0.891 143 K HN 0.230 nan 8.250 nan 0.000 0.488 144 V N 6.632 126.604 119.914 0.097 0.000 2.524 144 V HA 0.460 4.580 4.120 -0.000 0.000 0.297 144 V C -0.823 175.284 176.094 0.022 0.000 1.035 144 V CA -0.531 61.833 62.300 0.106 0.000 0.867 144 V CB 1.408 33.300 31.823 0.116 0.000 1.004 144 V HN 0.652 nan 8.190 nan 0.000 0.426 145 V N 3.759 123.672 119.914 -0.001 0.000 3.177 145 V HA 0.807 4.927 4.120 -0.000 0.000 0.319 145 V C -0.322 175.875 176.094 0.171 0.000 1.125 145 V CA -0.461 61.852 62.300 0.022 0.000 1.029 145 V CB 1.972 33.700 31.823 -0.157 0.000 1.119 145 V HN 0.903 nan 8.190 nan 0.000 0.452 146 D N -0.268 120.261 120.400 0.215 0.000 2.442 146 D HA 0.336 4.976 4.640 -0.000 0.000 0.254 146 D C 1.001 177.494 176.300 0.323 0.000 1.069 146 D CA -0.002 54.173 54.000 0.292 0.000 1.017 146 D CB 1.666 42.586 40.800 0.199 0.000 1.172 146 D HN 0.445 nan 8.370 nan 0.000 0.561 147 S N 0.209 116.118 115.700 0.348 0.000 2.393 147 S HA -0.204 4.266 4.470 -0.000 0.000 0.234 147 S C 2.047 176.665 174.600 0.029 0.000 1.064 147 S CA 1.808 60.096 58.200 0.147 0.000 1.088 147 S CB -1.085 62.248 63.200 0.221 0.000 0.939 147 S HN 0.809 nan 8.310 nan 0.000 0.448 148 G N -0.013 108.865 108.800 0.130 0.000 2.581 148 G HA2 -0.317 3.642 3.960 -0.000 0.000 0.223 148 G HA3 -0.317 3.642 3.960 -0.000 0.000 0.223 148 G C 1.125 175.962 174.900 -0.105 0.000 1.094 148 G CA 1.218 46.357 45.100 0.064 0.000 0.736 148 G HN 0.612 nan 8.290 nan 0.000 0.588 149 Y N 1.139 121.390 120.300 -0.082 0.000 2.274 149 Y HA -0.052 4.497 4.550 -0.000 0.000 0.290 149 Y C 2.500 178.305 175.900 -0.159 0.000 1.145 149 Y CA 1.061 59.137 58.100 -0.040 0.000 1.203 149 Y CB -0.085 38.368 38.460 -0.011 0.000 0.984 149 Y HN 0.247 nan 8.280 nan 0.000 0.533 150 I N 1.387 121.711 120.570 -0.411 0.000 2.113 150 I HA -0.232 3.938 4.170 -0.000 0.000 0.238 150 I C -0.389 175.366 176.117 -0.603 0.000 1.070 150 I CA 1.488 62.376 61.300 -0.686 0.000 1.332 150 I CB -1.728 35.494 38.000 -1.296 0.000 1.044 150 I HN 0.154 nan 8.210 nan 0.000 0.402 151 P HA -0.090 nan 4.420 nan 0.000 0.222 151 P C 1.299 178.230 177.300 -0.615 0.000 1.153 151 P CA 1.640 64.468 63.100 -0.453 0.000 0.798 151 P CB 0.093 31.600 31.700 -0.321 0.000 0.796 152 A N -1.162 121.148 122.820 -0.850 0.000 1.929 152 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 152 A C 1.599 178.839 177.584 -0.573 0.000 1.176 152 A CA 1.311 52.925 52.037 -0.706 0.000 0.628 152 A CB -1.130 17.603 19.000 -0.446 0.000 0.816 152 A HN 0.172 nan 8.150 nan 0.000 0.444 153 Y N -2.202 117.804 120.300 -0.491 0.000 2.494 153 Y HA 0.328 4.878 4.550 -0.000 0.000 0.271 153 Y C 1.835 177.535 175.900 -0.333 0.000 1.113 153 Y CA -0.161 57.703 58.100 -0.393 0.000 1.240 153 Y CB 0.206 38.363 38.460 -0.506 0.000 1.268 153 Y HN 0.071 nan 8.280 nan 0.000 0.510 154 L N -0.594 120.491 121.223 -0.229 0.000 2.084 154 L HA -0.074 4.266 4.340 -0.000 0.000 0.202 154 L C 2.002 178.838 176.870 -0.058 0.000 1.074 154 L CA 0.944 55.720 54.840 -0.106 0.000 0.757 154 L CB -0.598 41.465 42.059 0.005 0.000 0.918 154 L HN 0.167 nan 8.230 nan 0.000 0.444 155 L N -0.007 121.149 121.223 -0.111 0.000 2.012 155 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 155 L C -0.111 176.726 176.870 -0.055 0.000 1.073 155 L CA 1.532 56.337 54.840 -0.058 0.000 0.748 155 L CB -1.854 40.157 42.059 -0.081 0.000 0.891 155 L HN 0.194 nan 8.230 nan 0.000 0.431 156 P HA -0.176 nan 4.420 nan 0.000 0.217 156 P C 0.040 177.308 177.300 -0.054 0.000 1.148 156 P CA 1.170 64.228 63.100 -0.068 0.000 0.834 156 P CB -0.078 31.568 31.700 -0.090 0.000 0.783 157 K N 0.478 120.847 120.400 -0.053 0.000 2.524 157 K HA 0.126 4.445 4.320 -0.000 0.000 0.279 157 K C 0.256 176.826 176.600 -0.051 0.000 0.993 157 K CA 0.345 56.602 56.287 -0.050 0.000 1.030 157 K CB -0.030 32.439 32.500 -0.053 0.000 0.891 157 K HN 0.008 nan 8.250 nan 0.000 0.488 158 V N -0.685 119.197 119.914 -0.053 0.000 3.007 158 V HA 0.336 4.455 4.120 -0.000 0.000 0.311 158 V C -0.051 176.006 176.094 -0.061 0.000 1.120 158 V CA -1.324 60.943 62.300 -0.056 0.000 0.980 158 V CB 1.706 33.500 31.823 -0.049 0.000 1.033 158 V HN 0.694 nan 8.190 nan 0.000 0.429 159 Q N 3.143 122.906 119.800 -0.063 0.000 2.354 159 Q HA 0.129 4.468 4.340 -0.000 0.000 0.310 159 Q C -1.334 174.628 176.000 -0.062 0.000 1.104 159 Q CA -0.104 55.660 55.803 -0.064 0.000 0.968 159 Q CB 0.703 29.409 28.738 -0.055 0.000 1.251 159 Q HN 0.768 nan 8.270 nan 0.000 0.411 160 P HA -0.126 nan 4.420 nan 0.000 0.236 160 P C 0.704 177.933 177.300 -0.119 0.000 1.177 160 P CA 0.841 63.890 63.100 -0.086 0.000 0.773 160 P CB 0.270 31.917 31.700 -0.089 0.000 0.878 161 E N 0.053 120.183 120.200 -0.117 0.000 2.070 161 E HA -0.166 4.184 4.350 -0.000 0.000 0.197 161 E C 0.656 177.174 176.600 -0.137 0.000 1.004 161 E CA 0.507 56.825 56.400 -0.137 0.000 0.805 161 E CB -0.291 29.352 29.700 -0.095 0.000 0.744 161 E HN 0.124 nan 8.360 nan 0.000 0.451 162 L N 0.934 122.098 121.223 -0.099 0.000 2.349 162 L HA 0.067 4.406 4.340 -0.000 0.000 0.275 162 L C 0.405 177.230 176.870 -0.075 0.000 1.115 162 L CA 0.265 55.056 54.840 -0.081 0.000 0.820 162 L CB 1.526 43.544 42.059 -0.069 0.000 1.135 162 L HN 0.027 nan 8.230 nan 0.000 0.445 163 Q N 4.398 124.171 119.800 -0.045 0.000 2.422 163 Q HA 0.195 4.535 4.340 -0.000 0.000 0.255 163 Q C -0.391 175.731 176.000 0.202 0.000 0.864 163 Q CA 0.446 56.263 55.803 0.023 0.000 0.968 163 Q CB 1.307 29.981 28.738 -0.106 0.000 1.130 163 Q HN 0.788 nan 8.270 nan 0.000 0.556 164 W N -1.184 120.018 121.300 -0.163 0.000 2.804 164 W HA 0.513 5.173 4.660 -0.000 0.000 0.420 164 W C -1.839 174.410 176.519 -0.451 0.000 1.049 164 W CA -0.070 57.045 57.345 -0.383 0.000 1.133 164 W CB 0.806 29.895 29.460 -0.618 0.000 1.478 164 W HN -0.170 nan 8.180 nan 0.000 0.581 165 A N 1.087 123.540 122.820 -0.611 0.000 2.597 165 A HA 0.770 5.089 4.320 -0.000 0.000 0.292 165 A C -2.106 175.154 177.584 -0.541 0.000 1.057 165 A CA -0.652 51.107 52.037 -0.464 0.000 0.674 165 A CB 1.221 20.000 19.000 -0.369 0.000 1.278 165 A HN 0.526 nan 8.150 nan 0.000 0.416 166 W N -0.668 120.583 121.300 -0.081 0.000 3.032 166 W HA 0.788 5.448 4.660 -0.000 0.000 0.341 166 W C -0.290 176.243 176.519 0.024 0.000 1.202 166 W CA 0.085 57.500 57.345 0.118 0.000 1.132 166 W CB 2.002 31.633 29.460 0.286 0.000 1.465 166 W HN 1.243 nan 8.180 nan 0.000 0.576 167 T N 1.048 115.825 114.554 0.372 0.000 3.478 167 T HA -0.058 4.292 4.350 -0.000 0.000 0.436 167 T C -0.322 174.246 174.700 -0.219 0.000 1.554 167 T CA -0.471 61.612 62.100 -0.029 0.000 1.084 167 T CB -0.279 68.788 68.868 0.331 0.000 1.531 167 T HN 0.507 nan 8.240 nan 0.000 0.452 168 N N 4.042 122.337 118.700 -0.675 0.000 2.270 168 N HA 0.163 4.902 4.740 -0.000 0.000 0.198 168 N C 0.488 175.918 175.510 -0.134 0.000 1.117 168 N CA -0.259 52.596 53.050 -0.325 0.000 0.845 168 N CB 0.156 38.430 38.487 -0.354 0.000 0.980 168 N HN 0.586 nan 8.380 nan 0.000 0.486 169 L N 1.848 123.022 121.223 -0.083 0.000 2.356 169 L HA 0.114 4.454 4.340 -0.000 0.000 0.282 169 L C 0.267 177.207 176.870 0.116 0.000 1.132 169 L CA -0.207 54.668 54.840 0.058 0.000 0.923 169 L CB 0.242 42.361 42.059 0.100 0.000 1.278 169 L HN -0.014 nan 8.230 nan 0.000 0.436 170 D N 1.779 122.221 120.400 0.069 0.000 2.242 170 D HA -0.349 4.291 4.640 -0.000 0.000 0.190 170 D C 1.402 177.717 176.300 0.026 0.000 1.012 170 D CA 1.782 55.811 54.000 0.048 0.000 0.875 170 D CB 0.150 40.967 40.800 0.028 0.000 0.922 170 D HN 0.658 nan 8.370 nan 0.000 0.448 171 E N -0.471 119.732 120.200 0.004 0.000 2.339 171 E HA -0.211 4.139 4.350 -0.000 0.000 0.201 171 E C 0.569 176.939 176.600 -0.382 0.000 1.015 171 E CA 0.982 57.267 56.400 -0.193 0.000 0.841 171 E CB 0.048 29.594 29.700 -0.257 0.000 0.754 171 E HN 0.478 nan 8.360 nan 0.000 0.508 172 Y N -1.464 118.818 120.300 -0.031 0.000 2.717 172 Y HA 0.270 4.820 4.550 -0.000 0.000 0.250 172 Y C 1.278 177.208 175.900 0.050 0.000 1.149 172 Y CA -0.549 57.538 58.100 -0.022 0.000 1.211 172 Y CB 0.519 38.913 38.460 -0.110 0.000 1.289 172 Y HN -0.164 nan 8.280 nan 0.000 0.552 173 K N 0.193 120.685 120.400 0.154 0.000 2.211 173 K HA -0.106 4.214 4.320 -0.000 0.000 0.204 173 K C 1.231 177.872 176.600 0.068 0.000 1.047 173 K CA 1.128 57.484 56.287 0.114 0.000 0.935 173 K CB 0.057 32.601 32.500 0.072 0.000 0.728 173 K HN 0.263 nan 8.250 nan 0.000 0.452 174 L N -0.671 120.577 121.223 0.041 0.000 2.354 174 L HA 0.088 4.428 4.340 -0.000 0.000 0.212 174 L C 2.241 179.113 176.870 0.004 0.000 1.091 174 L CA 0.920 55.763 54.840 0.004 0.000 0.828 174 L CB -1.077 40.973 42.059 -0.016 0.000 0.973 174 L HN 0.048 nan 8.230 nan 0.000 0.461 175 A N 0.218 123.068 122.820 0.050 0.000 2.121 175 A HA 0.035 4.355 4.320 -0.000 0.000 0.218 175 A C 2.499 180.130 177.584 0.080 0.000 1.154 175 A CA 1.192 53.270 52.037 0.068 0.000 0.679 175 A CB -0.281 18.801 19.000 0.136 0.000 0.795 175 A HN 0.329 nan 8.150 nan 0.000 0.458 176 A N 0.307 123.183 122.820 0.093 0.000 1.848 176 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 176 A C 1.599 179.073 177.584 -0.183 0.000 1.220 176 A CA 1.670 53.713 52.037 0.011 0.000 0.645 176 A CB -0.621 18.356 19.000 -0.039 0.000 0.842 176 A HN 0.527 nan 8.150 nan 0.000 0.451 177 L N -0.505 120.559 121.223 -0.264 0.000 2.928 177 L HA 0.254 4.593 4.340 -0.000 0.000 0.246 177 L C 0.049 176.773 176.870 -0.244 0.000 1.239 177 L CA -0.217 54.388 54.840 -0.392 0.000 1.035 177 L CB -0.185 41.520 42.059 -0.590 0.000 1.360 177 L HN 0.358 nan 8.230 nan 0.000 0.529 178 N N 0.762 119.374 118.700 -0.146 0.000 2.617 178 N HA 0.234 4.974 4.740 -0.000 0.000 0.263 178 N C 0.770 176.236 175.510 -0.073 0.000 1.074 178 N CA -0.244 52.744 53.050 -0.103 0.000 0.841 178 N CB 1.524 39.965 38.487 -0.076 0.000 1.221 178 N HN 0.154 nan 8.380 nan 0.000 0.529 179 L N 1.326 122.503 121.223 -0.078 0.000 2.197 179 L HA -0.221 4.118 4.340 -0.000 0.000 0.215 179 L C 2.103 178.946 176.870 -0.044 0.000 1.095 179 L CA 1.288 56.092 54.840 -0.059 0.000 0.764 179 L CB -0.058 41.965 42.059 -0.060 0.000 0.897 179 L HN 0.526 nan 8.230 nan 0.000 0.436 180 E N 0.628 120.802 120.200 -0.043 0.000 2.016 180 E HA -0.244 4.105 4.350 -0.000 0.000 0.190 180 E C 1.965 178.546 176.600 -0.031 0.000 0.985 180 E CA 1.384 57.763 56.400 -0.035 0.000 0.802 180 E CB -0.066 29.613 29.700 -0.034 0.000 0.762 180 E HN 0.317 nan 8.360 nan 0.000 0.448 181 E N 0.497 120.677 120.200 -0.033 0.000 2.097 181 E HA -0.220 4.130 4.350 -0.000 0.000 0.196 181 E C 2.095 178.681 176.600 -0.022 0.000 1.000 181 E CA 1.683 58.065 56.400 -0.030 0.000 0.804 181 E CB -0.086 29.596 29.700 -0.030 0.000 0.740 181 E HN 0.193 nan 8.360 nan 0.000 0.454 182 R N 0.044 120.534 120.500 -0.016 0.000 2.070 182 R HA -0.129 4.211 4.340 -0.000 0.000 0.232 182 R C 2.555 178.848 176.300 -0.012 0.000 1.138 182 R CA 1.688 57.785 56.100 -0.005 0.000 0.936 182 R CB -0.454 29.841 30.300 -0.009 0.000 0.839 182 R HN 0.119 nan 8.270 nan 0.000 0.429 183 K N 0.908 121.297 120.400 -0.019 0.000 2.228 183 K HA -0.253 4.066 4.320 -0.000 0.000 0.205 183 K C 2.168 178.762 176.600 -0.010 0.000 1.045 183 K CA 1.560 57.837 56.287 -0.017 0.000 0.931 183 K CB -0.042 32.445 32.500 -0.021 0.000 0.727 183 K HN 0.051 nan 8.250 nan 0.000 0.458 184 R N 0.434 120.926 120.500 -0.014 0.000 2.064 184 R HA -0.079 4.261 4.340 -0.000 0.000 0.228 184 R C 2.323 178.621 176.300 -0.003 0.000 1.144 184 R CA 1.585 57.677 56.100 -0.013 0.000 0.932 184 R CB -0.349 29.936 30.300 -0.024 0.000 0.833 184 R HN 0.173 nan 8.270 nan 0.000 0.429 185 L N 0.610 121.827 121.223 -0.011 0.000 2.079 185 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 185 L C 2.469 179.373 176.870 0.056 0.000 1.081 185 L CA 0.900 55.740 54.840 -0.000 0.000 0.752 185 L CB -0.393 41.642 42.059 -0.041 0.000 0.896 185 L HN 0.132 nan 8.230 nan 0.000 0.433 186 V N 0.074 120.009 119.914 0.035 0.000 2.392 186 V HA -0.309 3.811 4.120 -0.000 0.000 0.249 186 V C 2.711 178.866 176.094 0.102 0.000 1.059 186 V CA 1.888 64.217 62.300 0.050 0.000 1.051 186 V CB -0.902 30.922 31.823 0.003 0.000 0.658 186 V HN 0.498 nan 8.190 nan 0.000 0.455 187 A N -0.830 122.024 122.820 0.056 0.000 1.854 187 A HA -0.253 4.067 4.320 -0.000 0.000 0.214 187 A C 2.247 179.861 177.584 0.050 0.000 1.192 187 A CA 1.785 53.846 52.037 0.040 0.000 0.611 187 A CB -0.604 18.404 19.000 0.012 0.000 0.832 187 A HN 0.549 nan 8.150 nan 0.000 0.442 188 Q N -1.349 118.481 119.800 0.051 0.000 2.062 188 Q HA -0.273 4.067 4.340 -0.000 0.000 0.209 188 Q C 1.868 177.911 176.000 0.072 0.000 0.996 188 Q CA 2.429 58.258 55.803 0.044 0.000 0.859 188 Q CB -0.390 28.370 28.738 0.037 0.000 0.920 188 Q HN 0.621 nan 8.270 nan 0.000 0.415 189 F N 0.992 120.928 119.950 -0.023 0.000 2.043 189 F HA -0.272 4.255 4.527 -0.000 0.000 0.297 189 F C 1.825 177.613 175.800 -0.020 0.000 1.118 189 F CA 1.950 59.941 58.000 -0.014 0.000 1.202 189 F CB -0.552 38.441 39.000 -0.012 0.000 0.965 189 F HN 0.119 nan 8.300 nan 0.000 0.482 190 L N -0.168 121.025 121.223 -0.049 0.000 2.263 190 L HA -0.254 4.086 4.340 -0.000 0.000 0.216 190 L C 2.594 179.357 176.870 -0.179 0.000 1.111 190 L CA 0.993 55.736 54.840 -0.162 0.000 0.773 190 L CB -1.323 40.729 42.059 -0.013 0.000 0.906 190 L HN 0.361 nan 8.230 nan 0.000 0.439 191 A N 0.798 123.543 122.820 -0.124 0.000 1.844 191 A HA -0.120 4.199 4.320 -0.000 0.000 0.212 191 A C 1.559 179.070 177.584 -0.122 0.000 1.221 191 A CA 0.643 52.623 52.037 -0.096 0.000 0.607 191 A CB -0.454 18.516 19.000 -0.051 0.000 0.878 191 A HN 0.530 nan 8.150 nan 0.000 0.451 192 E N 1.198 121.322 120.200 -0.127 0.000 2.860 192 E HA 0.254 4.604 4.350 -0.000 0.000 0.318 192 E C -0.164 176.327 176.600 -0.181 0.000 1.481 192 E CA 0.403 56.734 56.400 -0.115 0.000 1.613 192 E CB -0.715 28.946 29.700 -0.065 0.000 1.279 192 E HN 0.429 nan 8.360 nan 0.000 0.489 193 S N 0.000 115.588 115.700 -0.186 0.000 2.498 193 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 193 S CA 0.000 58.082 58.200 -0.197 0.000 1.107 193 S CB 0.000 62.982 63.200 -0.364 0.000 0.593 193 S HN 0.000 nan 8.310 nan 0.000 0.517