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 3pge_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLEAKFEEAS LFKRIIDGFK DCVQLVNFQC KEDGIIAQAV DDSRVLLVSL DATA SEQUENCE EIGVEAFQEY RCDHPVTLGM DLTSLSKILR CGNNTDTLTL IADNTPDSII DATA SEQUENCE LLFEDTKKDR IAEYSLKLMD IDADFLKIEE LQYDSTLSLP SSEFSKIVRD DATA SEQUENCE LSQLSDSINI MIT 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 0.000 176.246 176.300 -0.091 0.000 1.140 1 M CA 0.000 55.275 55.300 -0.042 0.000 0.988 1 M CB 0.000 32.566 32.600 -0.056 0.000 1.302 2 L N 1.486 122.642 121.223 -0.111 0.000 2.334 2 L HA 0.758 5.098 4.340 0.000 0.000 0.276 2 L C -0.986 175.758 176.870 -0.211 0.000 1.014 2 L CA 0.309 55.032 54.840 -0.195 0.000 0.815 2 L CB 1.830 43.798 42.059 -0.152 0.000 1.268 2 L HN 0.774 nan 8.230 nan 0.000 0.428 3 E N 3.694 123.701 120.200 -0.321 0.000 2.378 3 E HA 0.665 5.016 4.350 0.000 0.000 0.282 3 E C -1.899 174.480 176.600 -0.368 0.000 0.910 3 E CA -0.546 55.696 56.400 -0.263 0.000 0.816 3 E CB 1.552 31.134 29.700 -0.196 0.000 1.359 3 E HN 0.878 nan 8.360 nan 0.000 0.397 4 A N 4.508 127.154 122.820 -0.291 0.000 2.335 4 A HA 0.546 4.867 4.320 0.000 0.000 0.304 4 A C -0.957 176.551 177.584 -0.127 0.000 1.118 4 A CA -0.725 51.131 52.037 -0.301 0.000 0.757 4 A CB 1.173 19.948 19.000 -0.376 0.000 1.188 4 A HN 0.438 nan 8.150 nan 0.000 0.460 5 K N 2.881 123.244 120.400 -0.062 0.000 2.323 5 K HA 0.645 4.965 4.320 0.000 0.000 0.259 5 K C -1.679 174.918 176.600 -0.005 0.000 0.947 5 K CA -0.404 55.884 56.287 0.002 0.000 0.819 5 K CB 0.725 33.231 32.500 0.010 0.000 1.109 5 K HN 0.487 nan 8.250 nan 0.000 0.429 6 F N 2.593 122.590 119.950 0.078 0.000 2.385 6 F HA 0.153 4.680 4.527 0.000 0.000 0.336 6 F C 1.713 177.525 175.800 0.021 0.000 1.100 6 F CA -0.332 57.679 58.000 0.018 0.000 1.116 6 F CB 1.596 40.574 39.000 -0.036 0.000 1.166 6 F HN 0.779 nan 8.300 nan 0.000 0.511 7 E N 1.179 121.494 120.200 0.191 0.000 2.023 7 E HA -0.164 4.186 4.350 0.000 0.000 0.196 7 E C -0.049 176.634 176.600 0.138 0.000 1.003 7 E CA 1.374 57.851 56.400 0.129 0.000 0.809 7 E CB 0.136 29.889 29.700 0.088 0.000 0.755 7 E HN 0.434 nan 8.360 nan 0.000 0.449 8 E N -0.446 119.843 120.200 0.149 0.000 2.113 8 E HA 0.226 4.576 4.350 0.000 0.000 0.273 8 E C 0.164 176.806 176.600 0.071 0.000 0.924 8 E CA 0.208 56.668 56.400 0.100 0.000 0.764 8 E CB 1.649 31.388 29.700 0.065 0.000 1.104 8 E HN 0.342 nan 8.360 nan 0.000 0.406 9 A N 3.189 126.059 122.820 0.083 0.000 1.986 9 A HA -0.245 4.075 4.320 0.000 0.000 0.220 9 A C 2.157 179.735 177.584 -0.010 0.000 1.171 9 A CA 2.242 54.310 52.037 0.053 0.000 0.640 9 A CB -0.440 18.692 19.000 0.220 0.000 0.811 9 A HN 0.616 nan 8.150 nan 0.000 0.451 10 S N -0.233 115.473 115.700 0.011 0.000 2.383 10 S HA -0.202 4.269 4.470 0.000 0.000 0.229 10 S C 1.818 176.386 174.600 -0.053 0.000 1.030 10 S CA 1.500 59.693 58.200 -0.012 0.000 1.002 10 S CB -0.670 62.532 63.200 0.004 0.000 0.829 10 S HN 0.509 nan 8.310 nan 0.000 0.467 11 L N 0.610 121.789 121.223 -0.074 0.000 2.012 11 L HA 0.064 4.404 4.340 0.000 0.000 0.210 11 L C 2.151 178.955 176.870 -0.110 0.000 1.073 11 L CA 1.773 56.569 54.840 -0.074 0.000 0.748 11 L CB -1.345 40.697 42.059 -0.029 0.000 0.891 11 L HN 0.344 nan 8.230 nan 0.000 0.431 12 F N 0.520 120.132 119.950 -0.564 0.000 2.146 12 F HA -0.141 4.386 4.527 0.000 0.000 0.298 12 F C 2.536 178.184 175.800 -0.253 0.000 1.096 12 F CA 1.859 59.524 58.000 -0.558 0.000 1.275 12 F CB -0.520 37.901 39.000 -0.966 0.000 1.008 12 F HN 0.170 nan 8.300 nan 0.000 0.480 13 K N 0.253 120.507 120.400 -0.244 0.000 2.032 13 K HA -0.253 4.067 4.320 0.000 0.000 0.209 13 K C 2.449 178.933 176.600 -0.193 0.000 1.048 13 K CA 1.673 57.810 56.287 -0.250 0.000 0.927 13 K CB -0.308 32.120 32.500 -0.120 0.000 0.712 13 K HN 0.197 nan 8.250 nan 0.000 0.441 14 R N 0.435 120.869 120.500 -0.110 0.000 2.189 14 R HA -0.032 4.308 4.340 0.000 0.000 0.223 14 R C 2.038 178.330 176.300 -0.012 0.000 1.092 14 R CA 0.877 56.946 56.100 -0.052 0.000 0.989 14 R CB -0.012 30.273 30.300 -0.024 0.000 0.876 14 R HN 0.276 nan 8.270 nan 0.000 0.457 15 I N 0.073 120.637 120.570 -0.010 0.000 2.429 15 I HA -0.184 3.987 4.170 0.000 0.000 0.247 15 I C 1.706 177.919 176.117 0.160 0.000 1.099 15 I CA 0.336 61.710 61.300 0.122 0.000 1.422 15 I CB -0.010 38.116 38.000 0.210 0.000 1.112 15 I HN 0.130 nan 8.210 nan 0.000 0.430 16 I N 0.902 121.389 120.570 -0.139 0.000 2.335 16 I HA -0.292 3.878 4.170 0.000 0.000 0.251 16 I C 1.919 177.846 176.117 -0.316 0.000 1.129 16 I CA 1.661 62.743 61.300 -0.363 0.000 1.402 16 I CB -1.274 36.410 38.000 -0.526 0.000 1.069 16 I HN 0.260 nan 8.210 nan 0.000 0.424 17 D N 0.736 121.040 120.400 -0.159 0.000 2.224 17 D HA -0.057 4.583 4.640 0.000 0.000 0.205 17 D C 2.288 178.580 176.300 -0.014 0.000 0.965 17 D CA 1.169 55.107 54.000 -0.103 0.000 0.852 17 D CB -0.371 40.385 40.800 -0.072 0.000 0.947 17 D HN 0.341 nan 8.370 nan 0.000 0.494 18 G N 0.426 109.276 108.800 0.082 0.000 2.485 18 G HA2 -0.232 3.728 3.960 0.000 0.000 0.221 18 G HA3 -0.232 3.728 3.960 0.000 0.000 0.221 18 G C 0.966 176.051 174.900 0.309 0.000 1.115 18 G CA 1.163 46.378 45.100 0.192 0.000 0.751 18 G HN 0.444 nan 8.290 nan 0.000 0.567 19 F N -1.333 118.620 119.950 0.006 0.000 3.022 19 F HA 0.370 4.898 4.527 0.000 0.000 0.351 19 F C 1.533 177.337 175.800 0.007 0.000 1.170 19 F CA -0.280 57.727 58.000 0.012 0.000 1.066 19 F CB -0.337 38.677 39.000 0.022 0.000 1.297 19 F HN 0.037 nan 8.300 nan 0.000 0.519 20 K N 0.500 120.680 120.400 -0.367 0.000 2.519 20 K HA -0.119 4.201 4.320 0.000 0.000 0.196 20 K C -0.002 176.530 176.600 -0.114 0.000 1.041 20 K CA 1.577 57.686 56.287 -0.297 0.000 0.954 20 K CB -0.360 31.980 32.500 -0.268 0.000 0.774 20 K HN 0.245 nan 8.250 nan 0.000 0.480 21 D N 0.532 120.905 120.400 -0.045 0.000 2.333 21 D HA 0.018 4.659 4.640 0.000 0.000 0.208 21 D C 1.533 177.844 176.300 0.018 0.000 0.984 21 D CA 0.697 54.691 54.000 -0.010 0.000 0.873 21 D CB 0.286 41.084 40.800 -0.004 0.000 0.935 21 D HN 0.475 nan 8.370 nan 0.000 0.521 22 C N -1.114 118.216 119.300 0.049 0.000 2.553 22 C HA 0.365 4.826 4.460 0.000 0.000 0.447 22 C C 0.864 175.890 174.990 0.059 0.000 1.351 22 C CA -0.530 58.522 59.018 0.057 0.000 2.354 22 C CB -0.146 27.643 27.740 0.081 0.000 2.905 22 C HN -0.115 nan 8.230 nan 0.000 0.554 23 V N 1.298 121.264 119.914 0.088 0.000 2.667 23 V HA 0.447 4.567 4.120 0.000 0.000 0.308 23 V C 0.294 176.406 176.094 0.030 0.000 1.048 23 V CA -0.059 62.286 62.300 0.075 0.000 0.928 23 V CB 1.719 33.619 31.823 0.127 0.000 1.004 23 V HN 0.430 nan 8.190 nan 0.000 0.444 24 Q N 1.530 121.340 119.800 0.016 0.000 2.477 24 Q HA 0.353 4.693 4.340 0.000 0.000 0.252 24 Q C -0.225 175.777 176.000 0.003 0.000 0.869 24 Q CA 0.320 56.118 55.803 -0.008 0.000 0.969 24 Q CB 0.826 29.561 28.738 -0.005 0.000 1.144 24 Q HN 0.763 nan 8.270 nan 0.000 0.577 25 L N 2.121 123.355 121.223 0.017 0.000 2.298 25 L HA 0.601 4.941 4.340 0.000 0.000 0.284 25 L C -0.433 176.444 176.870 0.013 0.000 1.013 25 L CA -0.862 53.993 54.840 0.025 0.000 0.824 25 L CB 1.625 43.698 42.059 0.023 0.000 1.221 25 L HN -0.159 nan 8.230 nan 0.000 0.418 26 V N 2.877 122.792 119.914 0.001 0.000 2.735 26 V HA 0.528 4.648 4.120 0.000 0.000 0.310 26 V C -0.792 175.208 176.094 -0.156 0.000 1.061 26 V CA -0.492 61.744 62.300 -0.107 0.000 0.913 26 V CB 2.413 34.136 31.823 -0.167 0.000 1.005 26 V HN 0.770 nan 8.190 nan 0.000 0.428 27 N N 4.913 123.513 118.700 -0.168 0.000 2.419 27 N HA 0.415 5.156 4.740 0.000 0.000 0.264 27 N C -1.102 174.289 175.510 -0.198 0.000 1.031 27 N CA 0.113 53.113 53.050 -0.084 0.000 0.951 27 N CB 1.061 39.530 38.487 -0.030 0.000 1.101 27 N HN 0.627 nan 8.380 nan 0.000 0.488 28 F N 1.300 121.324 119.950 0.123 0.000 2.424 28 F HA 0.211 4.738 4.527 0.000 0.000 0.356 28 F C 1.047 176.909 175.800 0.103 0.000 1.110 28 F CA -0.492 57.592 58.000 0.140 0.000 1.161 28 F CB 0.832 39.946 39.000 0.190 0.000 1.115 28 F HN 0.137 nan 8.300 nan 0.000 0.507 29 Q N 3.220 123.149 119.800 0.216 0.000 2.340 29 Q HA 0.414 4.754 4.340 0.000 0.000 0.259 29 Q C -1.038 175.061 176.000 0.165 0.000 0.964 29 Q CA -0.588 55.305 55.803 0.151 0.000 0.900 29 Q CB 1.283 30.073 28.738 0.086 0.000 1.228 29 Q HN 0.628 nan 8.270 nan 0.000 0.449 30 C N 3.489 122.879 119.300 0.150 0.000 2.350 30 C HA 0.607 5.067 4.460 0.000 0.000 0.348 30 C C 0.215 175.275 174.990 0.117 0.000 1.260 30 C CA -0.882 58.226 59.018 0.150 0.000 1.966 30 C CB 0.246 28.065 27.740 0.131 0.000 2.380 30 C HN 0.714 nan 8.230 nan 0.000 0.535 31 K N 1.583 122.066 120.400 0.139 0.000 2.263 31 K HA 0.342 4.662 4.320 0.000 0.000 0.249 31 K C 0.431 177.113 176.600 0.137 0.000 1.076 31 K CA -0.647 55.698 56.287 0.098 0.000 0.884 31 K CB 0.664 33.203 32.500 0.065 0.000 1.394 31 K HN 0.458 nan 8.250 nan 0.000 0.476 32 E N 1.020 121.268 120.200 0.080 0.000 2.274 32 E HA -0.128 4.222 4.350 0.000 0.000 0.194 32 E C 0.352 177.031 176.600 0.132 0.000 0.996 32 E CA 1.247 57.695 56.400 0.079 0.000 0.840 32 E CB 0.108 29.816 29.700 0.012 0.000 0.772 32 E HN 0.496 nan 8.360 nan 0.000 0.491 33 D N -1.419 119.019 120.400 0.063 0.000 2.479 33 D HA 0.254 4.894 4.640 0.000 0.000 0.218 33 D C 0.742 176.947 176.300 -0.158 0.000 1.177 33 D CA 0.233 54.219 54.000 -0.022 0.000 0.830 33 D CB 0.359 41.151 40.800 -0.013 0.000 1.014 33 D HN 0.083 nan 8.370 nan 0.000 0.503 34 G N -0.218 108.416 108.800 -0.276 0.000 2.346 34 G HA2 0.164 4.124 3.960 0.000 0.000 0.294 34 G HA3 0.164 4.124 3.960 0.000 0.000 0.294 34 G C -1.765 173.055 174.900 -0.134 0.000 1.294 34 G CA -0.849 43.985 45.100 -0.443 0.000 0.962 34 G HN 0.133 nan 8.290 nan 0.000 0.508 35 I N 0.693 121.262 120.570 -0.000 0.000 2.509 35 I HA 0.674 4.844 4.170 0.000 0.000 0.293 35 I C 0.040 176.255 176.117 0.163 0.000 1.020 35 I CA -1.032 60.356 61.300 0.147 0.000 1.088 35 I CB 1.833 39.993 38.000 0.266 0.000 1.267 35 I HN 0.763 nan 8.210 nan 0.000 0.430 36 I N 3.022 123.689 120.570 0.161 0.000 2.934 36 I HA 0.993 5.163 4.170 0.000 0.000 0.306 36 I C -0.863 175.318 176.117 0.106 0.000 1.110 36 I CA -0.501 60.869 61.300 0.117 0.000 1.019 36 I CB 2.334 40.367 38.000 0.054 0.000 1.227 36 I HN 0.540 nan 8.210 nan 0.000 0.434 37 A N 3.492 126.323 122.820 0.018 0.000 2.459 37 A HA 0.842 5.162 4.320 0.000 0.000 0.296 37 A C -1.159 176.341 177.584 -0.140 0.000 1.039 37 A CA -0.480 51.483 52.037 -0.123 0.000 0.698 37 A CB 1.638 20.454 19.000 -0.306 0.000 1.261 37 A HN 0.756 nan 8.150 nan 0.000 0.405 38 Q N -0.066 119.659 119.800 -0.125 0.000 2.394 38 Q HA 0.840 5.180 4.340 0.000 0.000 0.273 38 Q C -0.642 175.307 176.000 -0.085 0.000 1.089 38 Q CA -0.090 55.655 55.803 -0.097 0.000 0.812 38 Q CB 2.564 31.268 28.738 -0.056 0.000 1.353 38 Q HN 1.564 nan 8.270 nan 0.000 0.438 39 A N 1.019 123.806 122.820 -0.056 0.000 2.594 39 A HA 0.693 5.014 4.320 0.000 0.000 0.296 39 A C -1.623 175.964 177.584 0.004 0.000 1.061 39 A CA -0.507 51.519 52.037 -0.019 0.000 0.689 39 A CB 1.220 20.223 19.000 0.005 0.000 1.280 39 A HN 0.420 nan 8.150 nan 0.000 0.406 40 V N 2.966 122.890 119.914 0.017 0.000 2.630 40 V HA 0.432 4.552 4.120 0.000 0.000 0.305 40 V C 0.121 176.236 176.094 0.035 0.000 1.046 40 V CA -0.448 61.868 62.300 0.028 0.000 0.934 40 V CB 1.761 33.604 31.823 0.033 0.000 1.003 40 V HN 1.097 nan 8.190 nan 0.000 0.451 41 D N 2.167 122.590 120.400 0.038 0.000 2.398 41 D HA 0.027 4.668 4.640 0.000 0.000 0.264 41 D C 0.349 176.669 176.300 0.032 0.000 1.263 41 D CA -0.259 53.764 54.000 0.038 0.000 1.037 41 D CB 0.704 41.527 40.800 0.039 0.000 1.101 41 D HN 0.443 nan 8.370 nan 0.000 0.551 42 D N -0.640 119.777 120.400 0.029 0.000 2.137 42 D HA -0.089 4.551 4.640 0.000 0.000 0.202 42 D C 2.086 178.401 176.300 0.025 0.000 0.970 42 D CA 1.057 55.072 54.000 0.026 0.000 0.837 42 D CB -0.309 40.503 40.800 0.021 0.000 0.981 42 D HN 0.342 nan 8.370 nan 0.000 0.475 43 S N 0.564 116.279 115.700 0.023 0.000 2.474 43 S HA -0.079 4.391 4.470 0.000 0.000 0.235 43 S C 0.712 175.326 174.600 0.024 0.000 0.997 43 S CA 0.229 58.441 58.200 0.022 0.000 0.949 43 S CB 0.055 63.268 63.200 0.021 0.000 0.766 43 S HN 0.184 nan 8.310 nan 0.000 0.517 44 R N -0.649 119.868 120.500 0.028 0.000 3.656 44 R HA -0.124 4.216 4.340 0.000 0.000 0.297 44 R C 0.581 176.898 176.300 0.028 0.000 1.166 44 R CA 0.936 57.054 56.100 0.030 0.000 0.799 44 R CB -2.858 27.460 30.300 0.030 0.000 1.285 44 R HN 0.561 nan 8.270 nan 0.000 0.477 45 V N -3.237 116.693 119.914 0.027 0.000 3.661 45 V HA 0.313 4.433 4.120 0.000 0.000 0.271 45 V C 0.756 176.868 176.094 0.030 0.000 1.315 45 V CA 0.279 62.595 62.300 0.028 0.000 1.072 45 V CB 0.476 32.315 31.823 0.026 0.000 0.830 45 V HN 0.126 nan 8.190 nan 0.000 0.443 46 L N 1.745 122.986 121.223 0.031 0.000 2.376 46 L HA 0.781 5.121 4.340 0.000 0.000 0.275 46 L C -1.072 175.814 176.870 0.028 0.000 0.987 46 L CA -0.721 54.138 54.840 0.032 0.000 0.828 46 L CB 1.843 43.924 42.059 0.036 0.000 1.249 46 L HN 0.197 nan 8.230 nan 0.000 0.409 47 L N 6.085 127.320 121.223 0.020 0.000 2.307 47 L HA 0.739 5.079 4.340 0.000 0.000 0.284 47 L C -1.169 175.694 176.870 -0.013 0.000 1.023 47 L CA -0.292 54.553 54.840 0.008 0.000 0.810 47 L CB 1.927 43.992 42.059 0.010 0.000 1.231 47 L HN 0.403 nan 8.230 nan 0.000 0.423 48 V N 3.846 123.738 119.914 -0.037 0.000 2.384 48 V HA 0.569 4.689 4.120 0.000 0.000 0.287 48 V C -0.109 175.893 176.094 -0.153 0.000 1.020 48 V CA -0.442 61.796 62.300 -0.104 0.000 0.850 48 V CB 1.331 33.081 31.823 -0.122 0.000 0.987 48 V HN 0.830 nan 8.190 nan 0.000 0.436 49 S N 5.528 121.135 115.700 -0.156 0.000 2.640 49 S HA 0.672 5.142 4.470 0.000 0.000 0.320 49 S C -1.039 173.461 174.600 -0.166 0.000 1.097 49 S CA -0.498 57.621 58.200 -0.135 0.000 1.092 49 S CB 0.900 64.058 63.200 -0.069 0.000 0.988 49 S HN 0.624 nan 8.310 nan 0.000 0.470 50 L N 4.519 125.631 121.223 -0.184 0.000 2.309 50 L HA 0.723 5.064 4.340 0.000 0.000 0.282 50 L C -0.411 176.451 176.870 -0.013 0.000 1.036 50 L CA 0.105 54.873 54.840 -0.121 0.000 0.806 50 L CB 1.476 43.455 42.059 -0.132 0.000 1.220 50 L HN 0.789 nan 8.230 nan 0.000 0.429 51 E N 5.334 125.542 120.200 0.013 0.000 2.260 51 E HA 0.444 4.795 4.350 0.000 0.000 0.266 51 E C -1.745 174.886 176.600 0.053 0.000 0.887 51 E CA -0.540 55.884 56.400 0.040 0.000 0.777 51 E CB 1.293 31.002 29.700 0.015 0.000 1.205 51 E HN 0.688 nan 8.360 nan 0.000 0.414 52 I N 3.816 124.437 120.570 0.085 0.000 2.382 52 I HA 0.406 4.576 4.170 0.000 0.000 0.285 52 I C 0.841 176.989 176.117 0.052 0.000 1.007 52 I CA -0.826 60.508 61.300 0.057 0.000 1.142 52 I CB 1.631 39.671 38.000 0.067 0.000 1.289 52 I HN 0.536 nan 8.210 nan 0.000 0.453 53 G N 3.881 112.685 108.800 0.007 0.000 2.653 53 G HA2 0.277 4.237 3.960 0.000 0.000 0.265 53 G HA3 0.277 4.237 3.960 0.000 0.000 0.265 53 G C 0.881 175.791 174.900 0.017 0.000 1.237 53 G CA -0.495 44.598 45.100 -0.011 0.000 0.946 53 G HN 0.406 nan 8.290 nan 0.000 0.522 54 V N 0.256 120.148 119.914 -0.038 0.000 2.809 54 V HA -0.060 4.060 4.120 0.000 0.000 0.256 54 V C 2.195 178.348 176.094 0.099 0.000 1.080 54 V CA 1.723 64.006 62.300 -0.029 0.000 1.102 54 V CB -0.416 31.364 31.823 -0.072 0.000 0.705 54 V HN 0.748 nan 8.190 nan 0.000 0.475 55 E N 0.291 120.509 120.200 0.031 0.000 2.463 55 E HA 0.145 4.495 4.350 0.000 0.000 0.191 55 E C 1.625 178.211 176.600 -0.023 0.000 1.083 55 E CA 0.709 57.118 56.400 0.014 0.000 0.872 55 E CB 0.191 29.892 29.700 0.000 0.000 0.966 55 E HN 0.577 nan 8.360 nan 0.000 0.491 56 A N 0.631 123.396 122.820 -0.091 0.000 2.167 56 A HA 0.237 4.557 4.320 0.000 0.000 0.208 56 A C 0.525 177.850 177.584 -0.431 0.000 1.198 56 A CA -0.240 51.643 52.037 -0.256 0.000 0.863 56 A CB 0.128 18.916 19.000 -0.353 0.000 0.904 56 A HN 0.056 nan 8.150 nan 0.000 0.484 57 F N 0.320 120.150 119.950 -0.200 0.000 2.371 57 F HA 0.344 4.872 4.527 0.000 0.000 0.329 57 F C 1.752 177.484 175.800 -0.113 0.000 1.107 57 F CA -0.174 57.670 58.000 -0.259 0.000 1.137 57 F CB 1.090 39.919 39.000 -0.285 0.000 1.214 57 F HN 0.298 nan 8.300 nan 0.000 0.536 58 Q N 0.094 119.946 119.800 0.087 0.000 2.331 58 Q HA 0.072 4.412 4.340 0.000 0.000 0.203 58 Q C -0.188 175.853 176.000 0.069 0.000 0.944 58 Q CA 1.152 56.995 55.803 0.065 0.000 0.892 58 Q CB 0.486 29.257 28.738 0.054 0.000 0.983 58 Q HN 0.634 nan 8.270 nan 0.000 0.482 59 E N -0.256 119.996 120.200 0.087 0.000 2.349 59 E HA 0.186 4.537 4.350 0.000 0.000 0.290 59 E C -2.203 174.405 176.600 0.014 0.000 0.901 59 E CA -0.638 55.785 56.400 0.038 0.000 0.800 59 E CB 1.603 31.305 29.700 0.004 0.000 1.303 59 E HN 0.243 nan 8.360 nan 0.000 0.397 60 Y N 3.339 123.534 120.300 -0.176 0.000 2.425 60 Y HA 0.564 5.114 4.550 0.000 0.000 0.344 60 Y C -1.068 174.679 175.900 -0.255 0.000 0.969 60 Y CA -0.730 57.156 58.100 -0.357 0.000 1.052 60 Y CB 1.421 39.579 38.460 -0.504 0.000 1.215 60 Y HN 0.537 nan 8.280 nan 0.000 0.451 61 R N 5.052 125.000 120.500 -0.919 0.000 2.508 61 R HA 0.618 4.958 4.340 0.000 0.000 0.283 61 R C -2.388 173.439 176.300 -0.788 0.000 1.120 61 R CA -0.428 55.285 56.100 -0.647 0.000 0.958 61 R CB 1.003 31.095 30.300 -0.348 0.000 1.215 61 R HN 0.820 nan 8.270 nan 0.000 0.427 62 C N 5.310 124.263 119.300 -0.577 0.000 2.547 62 C HA 0.336 4.796 4.460 0.000 0.000 0.327 62 C C 0.650 175.506 174.990 -0.224 0.000 1.076 62 C CA -0.647 58.143 59.018 -0.379 0.000 1.390 62 C CB 0.532 28.091 27.740 -0.303 0.000 1.918 62 C HN 0.975 nan 8.230 nan 0.000 0.438 63 D N 1.421 121.694 120.400 -0.211 0.000 2.087 63 D HA -0.023 4.617 4.640 0.000 0.000 0.192 63 D C 0.319 176.344 176.300 -0.457 0.000 0.993 63 D CA 1.809 55.632 54.000 -0.294 0.000 0.828 63 D CB 0.008 40.684 40.800 -0.207 0.000 0.968 63 D HN 0.739 nan 8.370 nan 0.000 0.448 64 H N -1.388 117.653 119.070 -0.049 0.000 2.622 64 H HA 0.393 4.949 4.556 0.000 0.000 0.363 64 H C -2.292 173.026 175.328 -0.017 0.000 1.151 64 H CA -2.022 54.010 56.048 -0.027 0.000 1.184 64 H CB 1.521 31.270 29.762 -0.021 0.000 1.643 64 H HN -0.221 nan 8.280 nan 0.000 0.531 65 P HA -0.092 nan 4.420 nan 0.000 0.259 65 P C -1.017 176.330 177.300 0.079 0.000 1.163 65 P CA 0.552 63.701 63.100 0.082 0.000 0.760 65 P CB 0.372 32.115 31.700 0.072 0.000 0.762 66 V N 3.952 123.907 119.914 0.068 0.000 2.925 66 V HA 0.559 4.679 4.120 0.000 0.000 0.311 66 V C -0.845 175.295 176.094 0.076 0.000 1.104 66 V CA -0.269 62.069 62.300 0.062 0.000 0.954 66 V CB 2.869 34.722 31.823 0.051 0.000 1.022 66 V HN 0.386 nan 8.190 nan 0.000 0.427 67 T N 7.305 121.903 114.554 0.072 0.000 2.815 67 T HA 0.559 4.909 4.350 0.000 0.000 0.289 67 T C -0.871 173.893 174.700 0.107 0.000 1.000 67 T CA -0.371 61.784 62.100 0.091 0.000 0.958 67 T CB 0.747 69.651 68.868 0.061 0.000 0.944 67 T HN 0.659 nan 8.240 nan 0.000 0.442 68 L N 1.988 123.310 121.223 0.165 0.000 2.305 68 L HA 0.797 5.137 4.340 0.000 0.000 0.284 68 L C 0.415 177.426 176.870 0.235 0.000 1.013 68 L CA -0.889 54.057 54.840 0.178 0.000 0.819 68 L CB 0.804 42.964 42.059 0.170 0.000 1.227 68 L HN 0.680 nan 8.230 nan 0.000 0.417 69 G N 5.550 114.446 108.800 0.160 0.000 2.320 69 G HA2 0.604 4.565 3.960 0.000 0.000 0.300 69 G HA3 0.604 4.565 3.960 0.000 0.000 0.300 69 G C -0.156 174.843 174.900 0.165 0.000 1.126 69 G CA -0.564 44.622 45.100 0.145 0.000 0.896 69 G HN 0.584 nan 8.290 nan 0.000 0.436 70 M N 2.504 122.232 119.600 0.213 0.000 2.326 70 M HA 0.255 4.736 4.480 0.000 0.000 0.306 70 M C -1.145 175.237 176.300 0.137 0.000 1.054 70 M CA -0.947 54.475 55.300 0.203 0.000 0.922 70 M CB 2.399 35.198 32.600 0.333 0.000 1.632 70 M HN 0.396 nan 8.290 nan 0.000 0.436 71 D N 3.582 124.033 120.400 0.086 0.000 2.346 71 D HA 0.137 4.777 4.640 0.000 0.000 0.260 71 D C 0.852 177.171 176.300 0.031 0.000 1.252 71 D CA 0.034 54.063 54.000 0.048 0.000 0.895 71 D CB 0.885 41.703 40.800 0.031 0.000 1.097 71 D HN 0.654 nan 8.370 nan 0.000 0.489 72 L N 3.059 124.286 121.223 0.007 0.000 2.362 72 L HA -0.141 4.199 4.340 0.000 0.000 0.219 72 L C 2.119 178.940 176.870 -0.080 0.000 1.134 72 L CA 0.699 55.507 54.840 -0.054 0.000 0.807 72 L CB -0.231 41.747 42.059 -0.135 0.000 0.927 72 L HN 0.411 nan 8.230 nan 0.000 0.447 73 T N -1.041 113.482 114.554 -0.052 0.000 2.668 73 T HA -0.132 4.218 4.350 0.000 0.000 0.258 73 T C 2.125 176.798 174.700 -0.046 0.000 1.051 73 T CA 1.515 63.583 62.100 -0.053 0.000 1.155 73 T CB -0.085 68.762 68.868 -0.035 0.000 0.864 73 T HN 0.250 nan 8.240 nan 0.000 0.413 74 S N 1.668 117.354 115.700 -0.023 0.000 2.378 74 S HA -0.176 4.294 4.470 0.000 0.000 0.229 74 S C 1.982 176.565 174.600 -0.028 0.000 1.052 74 S CA 1.484 59.676 58.200 -0.014 0.000 1.084 74 S CB -0.744 62.462 63.200 0.011 0.000 0.950 74 S HN 0.323 nan 8.310 nan 0.000 0.440 75 L N 2.025 123.231 121.223 -0.029 0.000 2.079 75 L HA -0.110 4.230 4.340 0.000 0.000 0.210 75 L C 2.190 179.001 176.870 -0.098 0.000 1.081 75 L CA 2.201 57.013 54.840 -0.046 0.000 0.752 75 L CB -0.705 41.327 42.059 -0.046 0.000 0.896 75 L HN 0.417 nan 8.230 nan 0.000 0.433 76 S N -1.940 113.689 115.700 -0.119 0.000 2.496 76 S HA -0.021 4.449 4.470 0.000 0.000 0.224 76 S C 1.781 176.312 174.600 -0.115 0.000 0.996 76 S CA 0.004 58.119 58.200 -0.141 0.000 0.927 76 S CB -0.392 62.714 63.200 -0.157 0.000 0.774 76 S HN 0.437 nan 8.310 nan 0.000 0.524 77 K N 1.827 122.169 120.400 -0.096 0.000 2.032 77 K HA 0.031 4.352 4.320 0.000 0.000 0.209 77 K C 1.923 178.438 176.600 -0.142 0.000 1.048 77 K CA 1.312 57.541 56.287 -0.097 0.000 0.927 77 K CB -0.618 31.841 32.500 -0.069 0.000 0.712 77 K HN 0.441 nan 8.250 nan 0.000 0.441 78 I N 0.948 121.429 120.570 -0.148 0.000 2.614 78 I HA -0.194 3.976 4.170 0.000 0.000 0.258 78 I C 1.659 177.673 176.117 -0.173 0.000 1.189 78 I CA 0.422 61.573 61.300 -0.249 0.000 1.462 78 I CB -0.052 37.859 38.000 -0.149 0.000 1.092 78 I HN 0.003 nan 8.210 nan 0.000 0.442 79 L N 0.399 121.570 121.223 -0.087 0.000 2.599 79 L HA 0.043 4.383 4.340 0.000 0.000 0.230 79 L C 1.842 178.675 176.870 -0.061 0.000 1.141 79 L CA 1.195 56.033 54.840 -0.002 0.000 0.877 79 L CB -0.803 41.200 42.059 -0.094 0.000 1.009 79 L HN 0.130 nan 8.230 nan 0.000 0.447 80 R N -2.352 118.064 120.500 -0.139 0.000 2.391 80 R HA 0.075 4.416 4.340 0.000 0.000 0.249 80 R C 1.645 177.812 176.300 -0.223 0.000 0.957 80 R CA -0.119 55.892 56.100 -0.148 0.000 1.093 80 R CB -0.246 29.979 30.300 -0.125 0.000 1.156 80 R HN 0.313 nan 8.270 nan 0.000 0.526 81 C N -0.628 118.449 119.300 -0.371 0.000 2.863 81 C HA 0.114 4.574 4.460 0.000 0.000 0.288 81 C C 1.551 176.236 174.990 -0.507 0.000 1.289 81 C CA 0.550 59.229 59.018 -0.566 0.000 1.720 81 C CB -0.364 26.742 27.740 -1.057 0.000 2.153 81 C HN 0.564 nan 8.230 nan 0.000 0.497 82 G N -0.417 107.946 108.800 -0.728 0.000 2.990 82 G HA2 0.450 4.410 3.960 0.000 0.000 0.300 82 G HA3 0.450 4.410 3.960 0.000 0.000 0.300 82 G C -0.028 174.791 174.900 -0.134 0.000 1.498 82 G CA -0.033 44.825 45.100 -0.405 0.000 1.074 82 G HN 0.704 nan 8.290 nan 0.000 0.542 83 N N 1.606 120.258 118.700 -0.079 0.000 2.932 83 N HA -0.391 4.349 4.740 0.000 0.000 0.227 83 N C 1.347 176.866 175.510 0.015 0.000 0.854 83 N CA 1.210 54.251 53.050 -0.016 0.000 1.064 83 N CB -0.961 37.533 38.487 0.011 0.000 1.029 83 N HN 0.997 nan 8.380 nan 0.000 0.619 84 N N -0.917 117.806 118.700 0.038 0.000 2.650 84 N HA -0.308 4.432 4.740 0.000 0.000 0.249 84 N C 0.462 176.007 175.510 0.058 0.000 1.155 84 N CA 1.831 54.916 53.050 0.058 0.000 0.747 84 N CB -1.361 37.136 38.487 0.017 0.000 1.132 84 N HN 0.645 nan 8.380 nan 0.000 0.564 85 T N -5.840 108.754 114.554 0.066 0.000 3.010 85 T HA 0.232 4.582 4.350 0.000 0.000 0.257 85 T C 0.239 174.992 174.700 0.089 0.000 1.020 85 T CA 0.076 62.213 62.100 0.062 0.000 0.938 85 T CB 0.278 69.174 68.868 0.047 0.000 1.049 85 T HN 0.176 nan 8.240 nan 0.000 0.522 86 D N 2.880 123.358 120.400 0.129 0.000 2.348 86 D HA 0.357 4.997 4.640 0.000 0.000 0.249 86 D C 0.274 176.673 176.300 0.165 0.000 1.110 86 D CA 0.103 54.200 54.000 0.161 0.000 0.967 86 D CB 1.387 42.326 40.800 0.231 0.000 1.139 86 D HN 0.306 nan 8.370 nan 0.000 0.466 87 T N 0.061 114.701 114.554 0.144 0.000 2.752 87 T HA 0.324 4.675 4.350 0.000 0.000 0.295 87 T C -0.380 174.378 174.700 0.097 0.000 0.923 87 T CA -0.691 61.484 62.100 0.125 0.000 1.112 87 T CB -0.044 68.881 68.868 0.096 0.000 0.884 87 T HN 0.160 nan 8.240 nan 0.000 0.525 88 L N 4.872 126.145 121.223 0.083 0.000 2.296 88 L HA 0.669 5.009 4.340 0.000 0.000 0.286 88 L C -0.319 176.589 176.870 0.064 0.000 1.023 88 L CA 0.047 54.840 54.840 -0.079 0.000 0.812 88 L CB 1.821 43.786 42.059 -0.156 0.000 1.223 88 L HN 0.844 nan 8.230 nan 0.000 0.421 89 T N 6.146 120.674 114.554 -0.044 0.000 2.841 89 T HA 0.551 4.901 4.350 0.000 0.000 0.285 89 T C -0.300 174.379 174.700 -0.034 0.000 0.991 89 T CA -0.458 61.639 62.100 -0.005 0.000 0.966 89 T CB 0.978 69.833 68.868 -0.021 0.000 0.962 89 T HN 0.463 nan 8.240 nan 0.000 0.438 90 L N 3.931 125.141 121.223 -0.023 0.000 2.334 90 L HA 0.684 5.024 4.340 0.000 0.000 0.277 90 L C -0.318 176.514 176.870 -0.063 0.000 1.075 90 L CA -0.876 53.941 54.840 -0.039 0.000 0.804 90 L CB 0.751 42.782 42.059 -0.047 0.000 1.174 90 L HN 0.511 nan 8.230 nan 0.000 0.438 91 I N 2.003 122.547 120.570 -0.043 0.000 2.610 91 I HA 0.611 4.781 4.170 0.000 0.000 0.289 91 I C -0.748 175.352 176.117 -0.028 0.000 1.163 91 I CA -0.437 60.832 61.300 -0.051 0.000 1.044 91 I CB 2.164 40.141 38.000 -0.039 0.000 1.251 91 I HN 0.700 nan 8.210 nan 0.000 0.424 92 A N 4.077 126.876 122.820 -0.036 0.000 2.455 92 A HA 0.738 5.058 4.320 0.000 0.000 0.300 92 A C -1.366 176.206 177.584 -0.020 0.000 1.040 92 A CA -0.672 51.356 52.037 -0.014 0.000 0.697 92 A CB 1.503 20.502 19.000 -0.001 0.000 1.265 92 A HN 0.771 nan 8.150 nan 0.000 0.407 93 D N 1.099 121.494 120.400 -0.009 0.000 2.294 93 D HA 0.408 5.048 4.640 0.000 0.000 0.250 93 D C -0.120 176.180 176.300 -0.000 0.000 1.058 93 D CA -0.491 53.504 54.000 -0.009 0.000 0.950 93 D CB 0.325 41.121 40.800 -0.008 0.000 1.158 93 D HN 0.427 nan 8.370 nan 0.000 0.453 94 N N -0.544 118.158 118.700 0.004 0.000 2.482 94 N HA 0.291 5.031 4.740 0.000 0.000 0.260 94 N C -0.295 175.211 175.510 -0.007 0.000 1.236 94 N CA 0.676 53.730 53.050 0.006 0.000 0.938 94 N CB 0.465 38.963 38.487 0.019 0.000 1.128 94 N HN 0.766 nan 8.380 nan 0.000 0.448 95 T N -2.145 112.406 114.554 -0.006 0.000 3.967 95 T HA -0.130 4.221 4.350 0.000 0.000 0.366 95 T C -2.541 172.162 174.700 0.005 0.000 0.759 95 T CA -0.464 61.633 62.100 -0.005 0.000 1.971 95 T CB -1.980 66.878 68.868 -0.017 0.000 1.806 95 T HN 0.441 nan 8.240 nan 0.000 0.825 96 P HA 0.677 nan 4.420 nan 0.000 0.284 96 P C -0.188 177.127 177.300 0.025 0.000 1.258 96 P CA -0.304 62.807 63.100 0.019 0.000 0.824 96 P CB 1.303 33.018 31.700 0.025 0.000 1.038 97 D N -1.061 119.354 120.400 0.026 0.000 2.498 97 D HA 0.156 4.796 4.640 0.000 0.000 0.223 97 D C 0.049 176.371 176.300 0.036 0.000 1.125 97 D CA 0.506 54.523 54.000 0.029 0.000 0.835 97 D CB 0.515 41.329 40.800 0.022 0.000 1.086 97 D HN 0.165 nan 8.370 nan 0.000 0.510 98 S N -0.173 115.549 115.700 0.037 0.000 2.595 98 S HA 0.566 5.036 4.470 0.000 0.000 0.281 98 S C -1.261 173.367 174.600 0.047 0.000 1.117 98 S CA -0.699 57.528 58.200 0.045 0.000 0.873 98 S CB 2.024 65.249 63.200 0.042 0.000 1.108 98 S HN 0.078 nan 8.310 nan 0.000 0.477 99 I N 2.333 122.938 120.570 0.057 0.000 2.648 99 I HA 0.582 4.752 4.170 0.000 0.000 0.304 99 I C -1.465 174.687 176.117 0.059 0.000 1.009 99 I CA -1.125 60.207 61.300 0.053 0.000 1.114 99 I CB 1.041 39.078 38.000 0.062 0.000 1.293 99 I HN 0.598 nan 8.210 nan 0.000 0.449 100 I N 7.089 127.685 120.570 0.043 0.000 2.378 100 I HA 0.300 4.470 4.170 0.000 0.000 0.291 100 I C -1.223 174.921 176.117 0.046 0.000 0.992 100 I CA -0.749 60.582 61.300 0.052 0.000 1.154 100 I CB 1.750 39.768 38.000 0.030 0.000 1.315 100 I HN 0.358 nan 8.210 nan 0.000 0.448 101 L N 7.431 128.706 121.223 0.087 0.000 2.325 101 L HA 0.474 4.814 4.340 0.000 0.000 0.281 101 L C -0.795 176.093 176.870 0.030 0.000 1.004 101 L CA -0.404 54.446 54.840 0.016 0.000 0.823 101 L CB 1.560 43.637 42.059 0.029 0.000 1.236 101 L HN 0.363 nan 8.230 nan 0.000 0.415 102 L N 4.402 125.567 121.223 -0.098 0.000 2.345 102 L HA 0.605 4.945 4.340 0.000 0.000 0.274 102 L C -1.213 175.618 176.870 -0.066 0.000 0.999 102 L CA -0.136 54.704 54.840 -0.001 0.000 0.849 102 L CB 0.569 42.631 42.059 0.005 0.000 1.220 102 L HN 0.223 nan 8.230 nan 0.000 0.422 103 F N 3.581 123.612 119.950 0.136 0.000 2.394 103 F HA 0.584 5.111 4.527 0.000 0.000 0.340 103 F C 0.592 176.441 175.800 0.081 0.000 1.105 103 F CA -0.237 57.835 58.000 0.120 0.000 1.124 103 F CB 1.261 40.349 39.000 0.146 0.000 1.145 103 F HN 0.568 nan 8.300 nan 0.000 0.505 104 E N 0.836 121.178 120.200 0.238 0.000 2.356 104 E HA 0.384 4.735 4.350 0.000 0.000 0.275 104 E C -2.097 174.585 176.600 0.136 0.000 0.904 104 E CA -1.062 55.431 56.400 0.155 0.000 0.757 104 E CB 2.133 31.892 29.700 0.098 0.000 1.232 104 E HN 0.521 nan 8.360 nan 0.000 0.442 105 D N 1.320 121.782 120.400 0.102 0.000 2.225 105 D HA 0.136 4.776 4.640 0.000 0.000 0.249 105 D C 1.120 177.457 176.300 0.062 0.000 1.052 105 D CA 0.231 54.279 54.000 0.080 0.000 0.909 105 D CB 1.629 42.467 40.800 0.063 0.000 1.186 105 D HN 0.575 nan 8.370 nan 0.000 0.431 106 T N 0.501 115.088 114.554 0.055 0.000 2.668 106 T HA -0.334 4.016 4.350 0.000 0.000 0.265 106 T C 0.981 175.702 174.700 0.035 0.000 1.041 106 T CA 1.502 63.628 62.100 0.043 0.000 1.160 106 T CB -0.438 68.453 68.868 0.037 0.000 0.857 106 T HN 0.361 nan 8.240 nan 0.000 0.455 107 K N 2.932 123.351 120.400 0.032 0.000 2.218 107 K HA 0.197 4.517 4.320 0.000 0.000 0.276 107 K C 1.038 177.655 176.600 0.028 0.000 1.022 107 K CA -0.611 55.691 56.287 0.026 0.000 0.946 107 K CB 0.806 33.319 32.500 0.022 0.000 1.000 107 K HN 0.412 nan 8.250 nan 0.000 0.468 108 K N 2.145 122.559 120.400 0.023 0.000 2.664 108 K HA -0.128 4.192 4.320 0.000 0.000 0.193 108 K C -0.102 176.511 176.600 0.021 0.000 1.028 108 K CA 1.212 57.513 56.287 0.022 0.000 1.005 108 K CB -0.257 32.252 32.500 0.017 0.000 0.815 108 K HN 0.715 nan 8.250 nan 0.000 0.496 109 D N 1.832 122.245 120.400 0.022 0.000 2.088 109 D HA -0.239 4.401 4.640 0.000 0.000 0.191 109 D C 0.848 177.159 176.300 0.020 0.000 0.992 109 D CA 1.439 55.450 54.000 0.019 0.000 0.831 109 D CB -0.179 40.632 40.800 0.018 0.000 0.973 109 D HN 0.476 nan 8.370 nan 0.000 0.447 110 R N 0.236 120.752 120.500 0.028 0.000 2.803 110 R HA 0.669 5.010 4.340 0.000 0.000 0.276 110 R C -1.090 175.237 176.300 0.045 0.000 0.978 110 R CA -0.994 55.124 56.100 0.029 0.000 0.939 110 R CB 1.278 31.594 30.300 0.027 0.000 1.179 110 R HN 0.254 nan 8.270 nan 0.000 0.472 111 I N 0.026 120.620 120.570 0.040 0.000 2.603 111 I HA 0.553 4.724 4.170 0.000 0.000 0.276 111 I C -0.775 175.367 176.117 0.043 0.000 1.133 111 I CA -1.027 60.308 61.300 0.058 0.000 1.070 111 I CB 2.067 40.090 38.000 0.038 0.000 1.215 111 I HN 0.810 nan 8.210 nan 0.000 0.487 112 A N 4.476 127.353 122.820 0.094 0.000 2.320 112 A HA 0.649 4.969 4.320 0.000 0.000 0.287 112 A C -0.091 177.521 177.584 0.047 0.000 1.181 112 A CA -0.227 51.821 52.037 0.019 0.000 0.831 112 A CB 0.671 19.734 19.000 0.106 0.000 1.102 112 A HN 0.823 nan 8.150 nan 0.000 0.513 113 E N 2.990 123.071 120.200 -0.197 0.000 2.191 113 E HA 0.549 4.899 4.350 0.000 0.000 0.263 113 E C -1.857 174.554 176.600 -0.315 0.000 0.881 113 E CA -0.439 55.893 56.400 -0.112 0.000 0.757 113 E CB 0.831 30.503 29.700 -0.047 0.000 1.147 113 E HN 0.607 nan 8.360 nan 0.000 0.414 114 Y N 1.742 122.129 120.300 0.145 0.000 2.420 114 Y HA 0.423 4.973 4.550 0.000 0.000 0.334 114 Y C 0.319 176.267 175.900 0.079 0.000 1.094 114 Y CA -0.772 57.399 58.100 0.118 0.000 1.126 114 Y CB 2.280 40.842 38.460 0.170 0.000 1.217 114 Y HN 0.503 nan 8.280 nan 0.000 0.462 115 S N 3.020 118.842 115.700 0.203 0.000 2.532 115 S HA 0.637 5.108 4.470 0.000 0.000 0.299 115 S C -1.863 172.815 174.600 0.129 0.000 1.105 115 S CA -0.612 57.666 58.200 0.129 0.000 1.018 115 S CB 0.881 64.127 63.200 0.077 0.000 1.021 115 S HN 0.576 nan 8.310 nan 0.000 0.483 116 L N 4.643 125.930 121.223 0.107 0.000 2.305 116 L HA 0.570 4.910 4.340 0.000 0.000 0.284 116 L C -0.329 176.584 176.870 0.072 0.000 1.013 116 L CA -0.243 54.651 54.840 0.090 0.000 0.819 116 L CB 1.222 43.335 42.059 0.089 0.000 1.227 116 L HN 0.750 nan 8.230 nan 0.000 0.417 117 K N 5.117 125.554 120.400 0.062 0.000 2.448 117 K HA 0.216 4.536 4.320 0.000 0.000 0.278 117 K C -0.453 176.182 176.600 0.058 0.000 1.009 117 K CA 0.035 56.354 56.287 0.053 0.000 0.995 117 K CB 0.426 32.953 32.500 0.044 0.000 0.917 117 K HN 0.573 nan 8.250 nan 0.000 0.481 118 L N 2.963 124.221 121.223 0.057 0.000 2.456 118 L HA 0.293 4.633 4.340 0.000 0.000 0.257 118 L C 0.409 177.313 176.870 0.056 0.000 1.162 118 L CA -0.555 54.325 54.840 0.065 0.000 0.808 118 L CB 0.551 42.650 42.059 0.067 0.000 1.136 118 L HN 0.443 nan 8.230 nan 0.000 0.466 119 M N 0.266 119.903 119.600 0.062 0.000 2.644 119 M HA 0.329 4.809 4.480 0.000 0.000 0.316 119 M C -1.163 175.162 176.300 0.042 0.000 1.200 119 M CA -0.700 54.630 55.300 0.049 0.000 0.944 119 M CB 1.619 34.251 32.600 0.053 0.000 1.691 119 M HN 0.322 nan 8.290 nan 0.000 0.471 120 D N 2.601 123.019 120.400 0.030 0.000 2.317 120 D HA 0.580 5.220 4.640 0.000 0.000 0.234 120 D C -0.616 175.694 176.300 0.016 0.000 1.112 120 D CA 0.101 54.114 54.000 0.022 0.000 0.840 120 D CB 1.053 41.863 40.800 0.016 0.000 1.078 120 D HN 0.383 nan 8.370 nan 0.000 0.486 121 I N 1.734 122.311 120.570 0.011 0.000 2.533 121 I HA 0.164 4.335 4.170 0.000 0.000 0.290 121 I C -0.163 175.942 176.117 -0.020 0.000 1.056 121 I CA -0.931 60.369 61.300 0.001 0.000 1.057 121 I CB 2.349 40.352 38.000 0.005 0.000 1.240 121 I HN 0.002 nan 8.210 nan 0.000 0.423 122 D N 4.978 125.361 120.400 -0.029 0.000 2.350 122 D HA 0.151 4.791 4.640 0.000 0.000 0.249 122 D C 0.832 177.073 176.300 -0.098 0.000 1.119 122 D CA -0.056 53.906 54.000 -0.063 0.000 0.886 122 D CB 2.158 42.927 40.800 -0.052 0.000 1.195 122 D HN 0.688 nan 8.370 nan 0.000 0.437 123 A N 2.902 125.628 122.820 -0.157 0.000 2.225 123 A HA -0.112 4.208 4.320 0.000 0.000 0.215 123 A C 0.780 178.237 177.584 -0.212 0.000 1.164 123 A CA 0.873 52.804 52.037 -0.176 0.000 0.710 123 A CB -0.555 18.336 19.000 -0.182 0.000 0.780 123 A HN 0.850 nan 8.150 nan 0.000 0.473 124 D N -3.722 116.533 120.400 -0.242 0.000 3.565 124 D HA -0.260 4.380 4.640 0.000 0.000 0.257 124 D C 0.151 176.195 176.300 -0.426 0.000 1.938 124 D CA 2.269 56.177 54.000 -0.152 0.000 1.130 124 D CB -0.846 39.967 40.800 0.021 0.000 0.859 124 D HN 0.233 nan 8.370 nan 0.000 1.039 125 F N -1.460 118.491 119.950 0.002 0.000 2.876 125 F HA 0.279 4.806 4.527 0.000 0.000 0.344 125 F C 0.127 175.927 175.800 0.001 0.000 1.029 125 F CA -0.561 57.440 58.000 0.002 0.000 1.154 125 F CB 0.065 39.066 39.000 0.002 0.000 1.040 125 F HN 0.249 nan 8.300 nan 0.000 0.576 126 L N 0.393 121.714 121.223 0.163 0.000 2.554 126 L HA 0.106 4.447 4.340 0.000 0.000 0.293 126 L C 1.020 177.926 176.870 0.060 0.000 1.252 126 L CA 0.347 55.243 54.840 0.094 0.000 0.862 126 L CB 0.195 42.289 42.059 0.059 0.000 1.113 126 L HN 0.050 nan 8.230 nan 0.000 0.510 127 K N 2.971 123.399 120.400 0.048 0.000 2.502 127 K HA 0.381 4.701 4.320 0.000 0.000 0.211 127 K C -0.199 176.415 176.600 0.023 0.000 1.259 127 K CA 0.234 56.540 56.287 0.033 0.000 0.983 127 K CB 0.077 32.599 32.500 0.036 0.000 1.054 127 K HN 0.876 nan 8.250 nan 0.000 0.572 128 I N -1.132 119.452 120.570 0.024 0.000 8.817 128 I HA -0.128 4.042 4.170 0.000 0.000 0.164 128 I C -2.006 174.121 176.117 0.018 0.000 1.863 128 I CA 0.553 61.867 61.300 0.023 0.000 2.037 128 I CB -0.459 37.554 38.000 0.022 0.000 3.902 128 I HN 0.175 nan 8.210 nan 0.000 0.169 129 E N 4.097 124.307 120.200 0.016 0.000 2.343 129 E HA 0.389 4.739 4.350 0.000 0.000 0.288 129 E C -1.318 175.279 176.600 -0.006 0.000 0.907 129 E CA -0.609 55.791 56.400 -0.000 0.000 0.792 129 E CB 1.797 31.491 29.700 -0.011 0.000 1.275 129 E HN 0.778 nan 8.360 nan 0.000 0.402 130 E N 1.941 122.138 120.200 -0.004 0.000 2.318 130 E HA 0.458 4.808 4.350 0.000 0.000 0.265 130 E C 0.039 176.573 176.600 -0.111 0.000 1.069 130 E CA -0.701 55.693 56.400 -0.010 0.000 0.893 130 E CB 1.599 31.325 29.700 0.043 0.000 1.076 130 E HN 0.321 nan 8.360 nan 0.000 0.414 131 L N 0.315 121.378 121.223 -0.266 0.000 3.759 131 L HA 0.163 4.503 4.340 0.000 0.000 0.355 131 L C -1.143 175.548 176.870 -0.299 0.000 1.271 131 L CA 0.270 54.950 54.840 -0.266 0.000 1.142 131 L CB -0.284 41.611 42.059 -0.274 0.000 1.474 131 L HN 0.790 nan 8.230 nan 0.000 0.624 132 Q N -0.841 118.783 119.800 -0.293 0.000 1.215 132 Q HA -0.134 4.206 4.340 0.000 0.000 0.087 132 Q C -1.571 174.158 176.000 -0.453 0.000 1.197 132 Q CA 1.875 57.583 55.803 -0.158 0.000 0.193 132 Q CB -0.583 28.125 28.738 -0.050 0.000 5.285 132 Q HN 0.341 nan 8.270 nan 0.000 0.294 133 Y N -1.137 119.156 120.300 -0.011 0.000 2.571 133 Y HA 0.267 4.817 4.550 0.000 0.000 0.341 133 Y C 0.365 176.259 175.900 -0.010 0.000 1.076 133 Y CA -0.937 57.156 58.100 -0.011 0.000 1.029 133 Y CB 1.396 39.847 38.460 -0.015 0.000 1.308 133 Y HN 0.612 nan 8.280 nan 0.000 0.461 134 D N 0.246 120.728 120.400 0.137 0.000 2.123 134 D HA -0.055 4.585 4.640 0.000 0.000 0.196 134 D C -0.046 176.296 176.300 0.071 0.000 0.992 134 D CA 1.542 55.588 54.000 0.076 0.000 0.833 134 D CB 0.192 41.025 40.800 0.055 0.000 0.954 134 D HN 0.276 nan 8.370 nan 0.000 0.455 135 S N -1.563 114.185 115.700 0.080 0.000 2.549 135 S HA 0.564 5.034 4.470 0.000 0.000 0.280 135 S C -0.720 173.883 174.600 0.006 0.000 1.109 135 S CA -0.742 57.480 58.200 0.036 0.000 0.905 135 S CB 2.647 65.857 63.200 0.016 0.000 1.081 135 S HN -0.111 nan 8.310 nan 0.000 0.477 136 T N 2.997 117.541 114.554 -0.017 0.000 2.881 136 T HA 0.608 4.959 4.350 0.000 0.000 0.291 136 T C -0.773 173.890 174.700 -0.061 0.000 0.990 136 T CA -0.581 61.483 62.100 -0.060 0.000 0.976 136 T CB 0.485 69.324 68.868 -0.049 0.000 0.970 136 T HN 0.582 nan 8.240 nan 0.000 0.438 137 L N 0.700 121.870 121.223 -0.089 0.000 2.354 137 L HA 1.030 5.370 4.340 0.000 0.000 0.264 137 L C -0.313 176.492 176.870 -0.109 0.000 1.008 137 L CA -0.934 53.857 54.840 -0.082 0.000 0.819 137 L CB 2.373 44.389 42.059 -0.070 0.000 1.339 137 L HN 0.615 nan 8.230 nan 0.000 0.420 138 S N 2.551 118.200 115.700 -0.086 0.000 2.536 138 S HA 0.908 5.378 4.470 0.000 0.000 0.287 138 S C -0.723 173.835 174.600 -0.069 0.000 1.101 138 S CA -0.635 57.510 58.200 -0.092 0.000 0.950 138 S CB 1.774 64.932 63.200 -0.069 0.000 1.056 138 S HN 1.131 nan 8.310 nan 0.000 0.481 139 L N -1.304 119.876 121.223 -0.072 0.000 2.630 139 L HA 0.828 5.168 4.340 0.000 0.000 0.258 139 L C -3.163 173.700 176.870 -0.011 0.000 1.072 139 L CA -2.323 52.498 54.840 -0.032 0.000 0.885 139 L CB 0.190 42.240 42.059 -0.016 0.000 1.502 139 L HN 0.395 nan 8.230 nan 0.000 0.406 140 P HA 0.214 nan 4.420 nan 0.000 0.268 140 P C 0.468 177.808 177.300 0.067 0.000 1.204 140 P CA -0.153 62.965 63.100 0.031 0.000 0.768 140 P CB 1.245 32.964 31.700 0.032 0.000 0.842 141 S N 0.532 116.272 115.700 0.067 0.000 2.428 141 S HA -0.143 4.328 4.470 0.000 0.000 0.230 141 S C 1.789 176.471 174.600 0.136 0.000 1.014 141 S CA 0.969 59.243 58.200 0.123 0.000 0.957 141 S CB -0.991 62.263 63.200 0.089 0.000 0.784 141 S HN 0.528 nan 8.310 nan 0.000 0.499 142 S N 1.710 117.458 115.700 0.080 0.000 2.402 142 S HA -0.132 4.338 4.470 0.000 0.000 0.229 142 S C 1.859 176.492 174.600 0.056 0.000 1.021 142 S CA 1.048 59.280 58.200 0.054 0.000 0.974 142 S CB -0.515 62.706 63.200 0.034 0.000 0.800 142 S HN 0.704 nan 8.310 nan 0.000 0.484 143 E N 0.279 120.527 120.200 0.080 0.000 2.028 143 E HA -0.077 4.273 4.350 0.000 0.000 0.190 143 E C 1.812 178.480 176.600 0.114 0.000 0.984 143 E CA 0.977 57.424 56.400 0.078 0.000 0.800 143 E CB -0.385 29.362 29.700 0.079 0.000 0.758 143 E HN 0.520 nan 8.360 nan 0.000 0.448 144 F N 1.165 121.112 119.950 -0.006 0.000 2.126 144 F HA -0.210 4.317 4.527 0.000 0.000 0.299 144 F C 2.469 178.266 175.800 -0.005 0.000 1.096 144 F CA 1.764 59.760 58.000 -0.007 0.000 1.255 144 F CB -0.823 38.171 39.000 -0.009 0.000 0.997 144 F HN 0.042 nan 8.300 nan 0.000 0.479 145 S N -0.124 115.535 115.700 -0.069 0.000 2.359 145 S HA -0.291 4.179 4.470 0.000 0.000 0.224 145 S C 2.198 176.696 174.600 -0.171 0.000 1.035 145 S CA 1.847 59.944 58.200 -0.172 0.000 1.018 145 S CB -0.498 62.681 63.200 -0.035 0.000 0.876 145 S HN 0.431 nan 8.310 nan 0.000 0.448 146 K N 1.216 121.564 120.400 -0.087 0.000 2.002 146 K HA 0.031 4.351 4.320 0.000 0.000 0.209 146 K C 1.921 178.467 176.600 -0.091 0.000 1.048 146 K CA 1.810 58.057 56.287 -0.067 0.000 0.930 146 K CB -0.788 31.695 32.500 -0.027 0.000 0.714 146 K HN 0.499 nan 8.250 nan 0.000 0.438 147 I N 0.138 120.651 120.570 -0.095 0.000 2.118 147 I HA -0.339 3.831 4.170 0.000 0.000 0.241 147 I C 2.106 178.132 176.117 -0.152 0.000 1.070 147 I CA 1.501 62.745 61.300 -0.093 0.000 1.327 147 I CB -0.337 37.631 38.000 -0.053 0.000 1.034 147 I HN 0.007 nan 8.210 nan 0.000 0.405 148 V N 0.444 120.182 119.914 -0.293 0.000 2.295 148 V HA -0.272 3.848 4.120 0.000 0.000 0.246 148 V C 2.542 178.529 176.094 -0.178 0.000 1.049 148 V CA 1.805 63.926 62.300 -0.298 0.000 1.024 148 V CB -0.780 30.738 31.823 -0.507 0.000 0.648 148 V HN 0.352 nan 8.190 nan 0.000 0.447 149 R N -0.186 120.217 120.500 -0.161 0.000 2.091 149 R HA -0.174 4.166 4.340 0.000 0.000 0.238 149 R C 2.116 178.372 176.300 -0.073 0.000 1.136 149 R CA 1.931 57.971 56.100 -0.101 0.000 0.959 149 R CB -0.392 29.857 30.300 -0.084 0.000 0.856 149 R HN 0.554 nan 8.270 nan 0.000 0.437 150 D N 0.532 120.891 120.400 -0.070 0.000 2.075 150 D HA -0.125 4.515 4.640 0.000 0.000 0.196 150 D C 1.949 178.223 176.300 -0.043 0.000 0.985 150 D CA 1.095 55.066 54.000 -0.048 0.000 0.834 150 D CB -0.344 40.432 40.800 -0.040 0.000 0.987 150 D HN 0.126 nan 8.370 nan 0.000 0.452 151 L N 0.720 121.914 121.223 -0.048 0.000 2.261 151 L HA -0.137 4.204 4.340 0.000 0.000 0.216 151 L C 2.385 179.233 176.870 -0.037 0.000 1.114 151 L CA 0.544 55.362 54.840 -0.037 0.000 0.777 151 L CB -0.306 41.732 42.059 -0.035 0.000 0.910 151 L HN -0.064 nan 8.230 nan 0.000 0.440 152 S N -0.704 114.967 115.700 -0.048 0.000 2.400 152 S HA -0.194 4.276 4.470 0.000 0.000 0.232 152 S C 1.975 176.558 174.600 -0.030 0.000 1.025 152 S CA 1.029 59.204 58.200 -0.042 0.000 0.993 152 S CB -0.106 63.062 63.200 -0.052 0.000 0.808 152 S HN 0.467 nan 8.310 nan 0.000 0.478 153 Q N 0.327 120.110 119.800 -0.028 0.000 2.077 153 Q HA -0.119 4.221 4.340 0.000 0.000 0.206 153 Q C 2.106 178.096 176.000 -0.017 0.000 0.989 153 Q CA 1.255 57.045 55.803 -0.021 0.000 0.853 153 Q CB -0.488 28.238 28.738 -0.020 0.000 0.907 153 Q HN 0.465 nan 8.270 nan 0.000 0.418 154 L N -0.707 120.507 121.223 -0.016 0.000 2.168 154 L HA 0.066 4.406 4.340 0.000 0.000 0.203 154 L C 1.411 178.275 176.870 -0.009 0.000 1.078 154 L CA 0.654 55.488 54.840 -0.011 0.000 0.780 154 L CB -0.083 41.970 42.059 -0.010 0.000 0.939 154 L HN -0.065 nan 8.230 nan 0.000 0.451 155 S N -1.959 113.735 115.700 -0.010 0.000 2.704 155 S HA 0.327 4.798 4.470 0.000 0.000 0.296 155 S C -0.328 174.267 174.600 -0.008 0.000 1.138 155 S CA -0.564 57.631 58.200 -0.007 0.000 0.875 155 S CB 1.326 64.524 63.200 -0.004 0.000 1.151 155 S HN 0.097 nan 8.310 nan 0.000 0.500 156 D N 0.739 121.136 120.400 -0.004 0.000 2.349 156 D HA 0.345 4.985 4.640 0.000 0.000 0.214 156 D C -0.663 175.637 176.300 -0.000 0.000 1.063 156 D CA 0.428 54.426 54.000 -0.003 0.000 0.847 156 D CB 0.492 41.291 40.800 -0.001 0.000 0.933 156 D HN 0.249 nan 8.370 nan 0.000 0.513 157 S N 0.138 115.838 115.700 0.001 0.000 2.594 157 S HA 0.497 4.967 4.470 0.000 0.000 0.296 157 S C -0.297 174.306 174.600 0.005 0.000 1.124 157 S CA -0.691 57.512 58.200 0.005 0.000 1.011 157 S CB 1.811 65.015 63.200 0.007 0.000 1.016 157 S HN 0.012 nan 8.310 nan 0.000 0.485 158 I N 3.311 123.885 120.570 0.008 0.000 2.412 158 I HA 0.415 4.585 4.170 0.000 0.000 0.296 158 I C -0.051 176.080 176.117 0.024 0.000 0.987 158 I CA -0.646 60.661 61.300 0.012 0.000 1.180 158 I CB 1.344 39.349 38.000 0.009 0.000 1.340 158 I HN 0.544 nan 8.210 nan 0.000 0.455 159 N N 7.488 126.202 118.700 0.024 0.000 2.342 159 N HA 0.438 5.178 4.740 0.000 0.000 0.293 159 N C -1.317 174.214 175.510 0.034 0.000 1.026 159 N CA -0.449 52.618 53.050 0.028 0.000 0.857 159 N CB 1.720 40.219 38.487 0.020 0.000 1.256 159 N HN 0.414 nan 8.380 nan 0.000 0.484 160 I N 2.325 122.918 120.570 0.039 0.000 2.412 160 I HA 0.463 4.633 4.170 0.000 0.000 0.296 160 I C -0.034 176.101 176.117 0.030 0.000 0.987 160 I CA -0.678 60.647 61.300 0.041 0.000 1.180 160 I CB 1.545 39.573 38.000 0.047 0.000 1.340 160 I HN 0.525 nan 8.210 nan 0.000 0.455 161 M N 6.886 126.502 119.600 0.026 0.000 2.183 161 M HA 0.546 5.026 4.480 0.000 0.000 0.277 161 M C -1.899 174.411 176.300 0.017 0.000 0.995 161 M CA -0.305 55.007 55.300 0.020 0.000 0.969 161 M CB 2.173 34.784 32.600 0.018 0.000 1.659 161 M HN 0.467 nan 8.290 nan 0.000 0.462 162 I N 4.037 124.616 120.570 0.015 0.000 2.474 162 I HA 0.700 4.870 4.170 0.000 0.000 0.294 162 I C -0.089 176.035 176.117 0.011 0.000 1.005 162 I CA -0.263 61.044 61.300 0.012 0.000 1.113 162 I CB 2.375 40.381 38.000 0.009 0.000 1.289 162 I HN 0.764 nan 8.210 nan 0.000 0.436 163 T N 0.000 114.560 114.554 0.009 0.000 3.816 163 T HA 0.000 4.350 4.350 0.000 0.000 0.228 163 T CA 0.000 62.105 62.100 0.008 0.000 1.349 163 T CB 0.000 68.873 68.868 0.008 0.000 0.612 163 T HN 0.000 nan 8.240 nan 0.000 0.658