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 1z4p_1_X DATA FIRST_RESID 34 DATA SEQUENCE RALRVLVNMD GVLADFEGGF LRKFRARFPD QPFIALEDRR GFWVSEQYGR DATA SEQUENCE LRPGLSEKAI SIWESKNFFF ELEPLPGAVE AVKEMASLQN TDVFICTSPI DATA SEQUENCE KMFKYCPYEK YAWVEKYFGP DFLEQIVLTR DKTVVSADLL IDDRPDITGA DATA SEQUENCE EPTPSWEHVL FTACHNQHLQ LQPPRRRLHS WADDWKAILD SKRP 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 34 R HA 0.000 nan 4.340 nan 0.000 0.208 34 R C 0.000 176.328 176.300 0.046 0.000 0.893 34 R CA 0.000 56.123 56.100 0.039 0.000 0.921 34 R CB 0.000 30.319 30.300 0.031 0.000 0.687 35 A N 2.753 125.604 122.820 0.052 0.000 2.450 35 A HA 0.330 4.651 4.320 0.001 0.000 0.255 35 A C 0.179 177.809 177.584 0.076 0.000 1.096 35 A CA -0.250 51.824 52.037 0.062 0.000 0.778 35 A CB 0.076 19.114 19.000 0.063 0.000 1.031 35 A HN 0.247 nan 8.150 nan 0.000 0.494 36 L N 2.549 123.821 121.223 0.081 0.000 2.540 36 L HA 0.171 4.512 4.340 0.001 0.000 0.276 36 L C 0.843 177.783 176.870 0.117 0.000 1.212 36 L CA 0.830 55.728 54.840 0.097 0.000 0.893 36 L CB 0.189 42.310 42.059 0.103 0.000 1.138 36 L HN 0.747 nan 8.230 nan 0.000 0.491 37 R N 4.258 124.837 120.500 0.131 0.000 2.393 37 R HA 0.647 4.987 4.340 0.001 0.000 0.315 37 R C -1.862 174.539 176.300 0.168 0.000 0.952 37 R CA -0.673 55.528 56.100 0.170 0.000 0.842 37 R CB 1.285 31.688 30.300 0.171 0.000 1.163 37 R HN 0.530 nan 8.270 nan 0.000 0.450 38 V N 6.486 126.508 119.914 0.179 0.000 2.487 38 V HA 0.378 4.498 4.120 0.001 0.000 0.298 38 V C -0.130 176.047 176.094 0.139 0.000 1.028 38 V CA -0.842 61.545 62.300 0.144 0.000 0.860 38 V CB 1.713 33.617 31.823 0.136 0.000 0.991 38 V HN 0.661 nan 8.190 nan 0.000 0.427 39 L N 5.130 126.392 121.223 0.066 0.000 2.275 39 L HA 0.633 4.974 4.340 0.001 0.000 0.288 39 L C -0.578 176.276 176.870 -0.027 0.000 1.046 39 L CA -0.644 54.202 54.840 0.011 0.000 0.805 39 L CB 1.597 43.584 42.059 -0.120 0.000 1.193 39 L HN 0.363 nan 8.230 nan 0.000 0.426 40 V N 3.162 123.073 119.914 -0.005 0.000 2.407 40 V HA 0.205 4.326 4.120 0.001 0.000 0.291 40 V C 0.267 176.330 176.094 -0.053 0.000 1.018 40 V CA -0.743 61.556 62.300 -0.002 0.000 0.842 40 V CB 1.461 33.309 31.823 0.041 0.000 0.996 40 V HN 0.797 nan 8.190 nan 0.000 0.426 41 N N 3.515 122.158 118.700 -0.095 0.000 2.416 41 N HA 0.129 4.870 4.740 0.001 0.000 0.246 41 N C 0.780 176.230 175.510 -0.100 0.000 1.260 41 N CA -0.132 52.848 53.050 -0.116 0.000 0.897 41 N CB 1.077 39.481 38.487 -0.138 0.000 1.110 41 N HN 0.732 nan 8.380 nan 0.000 0.439 42 M N 1.433 120.965 119.600 -0.112 0.000 2.329 42 M HA 0.032 4.512 4.480 0.001 0.000 0.244 42 M C -0.248 175.963 176.300 -0.149 0.000 1.156 42 M CA 0.759 55.974 55.300 -0.141 0.000 1.192 42 M CB 0.019 32.517 32.600 -0.170 0.000 1.241 42 M HN 0.478 nan 8.290 nan 0.000 0.465 43 D N 0.641 120.970 120.400 -0.118 0.000 2.417 43 D HA 0.222 4.863 4.640 0.001 0.000 0.250 43 D C 0.701 176.975 176.300 -0.043 0.000 1.166 43 D CA 1.326 55.287 54.000 -0.064 0.000 0.881 43 D CB 0.788 41.523 40.800 -0.109 0.000 1.164 43 D HN 0.802 nan 8.370 nan 0.000 0.467 44 G N 1.262 110.082 108.800 0.034 0.000 2.176 44 G HA2 -0.282 3.679 3.960 0.001 0.000 0.253 44 G HA3 -0.282 3.679 3.960 0.001 0.000 0.253 44 G C 0.779 175.697 174.900 0.030 0.000 0.979 44 G CA 0.325 45.483 45.100 0.096 0.000 0.641 44 G HN 0.475 nan 8.290 nan 0.000 0.530 45 V N -0.603 119.234 119.914 -0.129 0.000 3.102 45 V HA 0.346 4.466 4.120 0.001 0.000 0.225 45 V C 2.311 178.351 176.094 -0.090 0.000 1.301 45 V CA 1.188 63.209 62.300 -0.465 0.000 1.308 45 V CB -0.067 31.474 31.823 -0.470 0.000 1.129 45 V HN 0.205 nan 8.190 nan 0.000 0.502 46 L N 0.199 121.410 121.223 -0.020 0.000 2.286 46 L HA 0.503 4.843 4.340 0.001 0.000 0.203 46 L C 1.067 177.979 176.870 0.071 0.000 1.068 46 L CA 0.903 55.788 54.840 0.075 0.000 0.811 46 L CB -0.020 42.114 42.059 0.125 0.000 0.989 46 L HN 0.300 nan 8.230 nan 0.000 0.467 47 A N -0.172 122.570 122.820 -0.129 0.000 2.318 47 A HA 0.300 4.620 4.320 0.001 0.000 0.324 47 A C -0.935 176.634 177.584 -0.025 0.000 1.170 47 A CA -0.406 51.501 52.037 -0.217 0.000 0.810 47 A CB 0.803 19.371 19.000 -0.719 0.000 1.198 47 A HN 0.077 nan 8.150 nan 0.000 0.484 48 D N 2.494 122.910 120.400 0.026 0.000 2.551 48 D HA 0.097 4.737 4.640 0.001 0.000 0.223 48 D C 0.584 176.928 176.300 0.074 0.000 1.144 48 D CA -0.261 53.786 54.000 0.078 0.000 1.025 48 D CB -0.581 40.261 40.800 0.069 0.000 1.085 48 D HN 0.424 nan 8.370 nan 0.000 0.506 49 F N 2.382 122.326 119.950 -0.010 0.000 2.146 49 F HA -0.124 4.403 4.527 0.001 0.000 0.298 49 F C 1.888 177.788 175.800 0.165 0.000 1.096 49 F CA 1.269 59.291 58.000 0.037 0.000 1.275 49 F CB 0.327 39.336 39.000 0.015 0.000 1.008 49 F HN 0.206 nan 8.300 nan 0.000 0.480 50 E N 0.258 120.676 120.200 0.363 0.000 2.051 50 E HA -0.166 4.185 4.350 0.001 0.000 0.192 50 E C 2.493 179.241 176.600 0.246 0.000 0.991 50 E CA 1.318 57.913 56.400 0.325 0.000 0.799 50 E CB -1.110 28.767 29.700 0.294 0.000 0.748 50 E HN 0.548 nan 8.360 nan 0.000 0.449 51 G N 0.724 109.620 108.800 0.159 0.000 2.403 51 G HA2 -0.161 3.800 3.960 0.001 0.000 0.216 51 G HA3 -0.161 3.800 3.960 0.001 0.000 0.216 51 G C 1.660 176.596 174.900 0.060 0.000 1.154 51 G CA 0.853 46.017 45.100 0.106 0.000 0.784 51 G HN 0.385 nan 8.290 nan 0.000 0.538 52 G N 0.535 109.343 108.800 0.014 0.000 2.402 52 G HA2 -0.146 3.814 3.960 0.001 0.000 0.216 52 G HA3 -0.146 3.814 3.960 0.001 0.000 0.216 52 G C 1.594 176.553 174.900 0.098 0.000 1.162 52 G CA 0.902 45.968 45.100 -0.056 0.000 0.777 52 G HN 0.348 nan 8.290 nan 0.000 0.539 53 F N 1.190 121.167 119.950 0.045 0.000 2.069 53 F HA -0.062 4.465 4.527 0.001 0.000 0.298 53 F C 2.247 178.103 175.800 0.093 0.000 1.113 53 F CA 1.525 59.577 58.000 0.086 0.000 1.214 53 F CB -0.472 38.454 39.000 -0.124 0.000 0.978 53 F HN 0.114 nan 8.300 nan 0.000 0.474 54 L N 1.125 122.314 121.223 -0.056 0.000 2.017 54 L HA -0.151 4.190 4.340 0.001 0.000 0.208 54 L C 2.630 179.406 176.870 -0.157 0.000 1.073 54 L CA 2.137 56.898 54.840 -0.132 0.000 0.745 54 L CB -1.103 41.021 42.059 0.109 0.000 0.894 54 L HN 0.271 nan 8.230 nan 0.000 0.432 55 R N -0.456 119.988 120.500 -0.093 0.000 2.083 55 R HA -0.203 4.138 4.340 0.001 0.000 0.237 55 R C 2.348 178.579 176.300 -0.115 0.000 1.137 55 R CA 2.003 58.046 56.100 -0.094 0.000 0.951 55 R CB -0.163 30.103 30.300 -0.057 0.000 0.851 55 R HN 0.354 nan 8.270 nan 0.000 0.434 56 K N -0.781 119.553 120.400 -0.109 0.000 2.155 56 K HA -0.116 4.204 4.320 0.001 0.000 0.203 56 K C 1.851 178.342 176.600 -0.182 0.000 1.052 56 K CA 1.154 57.376 56.287 -0.109 0.000 0.948 56 K CB -0.154 32.351 32.500 0.008 0.000 0.728 56 K HN 0.148 nan 8.250 nan 0.000 0.448 57 F N 2.001 121.688 119.950 -0.437 0.000 2.102 57 F HA -0.178 4.349 4.527 0.001 0.000 0.298 57 F C 2.114 177.825 175.800 -0.149 0.000 1.105 57 F CA 1.448 59.235 58.000 -0.355 0.000 1.239 57 F CB 0.127 38.704 39.000 -0.705 0.000 0.991 57 F HN -0.140 nan 8.300 nan 0.000 0.474 58 R N 0.049 120.518 120.500 -0.052 0.000 2.075 58 R HA -0.069 4.272 4.340 0.001 0.000 0.232 58 R C 2.447 178.639 176.300 -0.179 0.000 1.126 58 R CA 1.096 57.124 56.100 -0.120 0.000 0.963 58 R CB -0.811 29.362 30.300 -0.211 0.000 0.858 58 R HN 0.384 nan 8.270 nan 0.000 0.435 59 A N 1.039 123.746 122.820 -0.189 0.000 1.933 59 A HA -0.168 4.152 4.320 0.001 0.000 0.218 59 A C 2.107 179.526 177.584 -0.276 0.000 1.175 59 A CA 1.276 53.199 52.037 -0.189 0.000 0.628 59 A CB -0.332 18.574 19.000 -0.157 0.000 0.814 59 A HN 0.203 nan 8.150 nan 0.000 0.444 60 R N -2.414 117.831 120.500 -0.425 0.000 2.173 60 R HA 0.092 4.433 4.340 0.001 0.000 0.208 60 R C -0.635 175.115 176.300 -0.917 0.000 1.035 60 R CA 0.520 56.195 56.100 -0.709 0.000 1.004 60 R CB 0.095 29.821 30.300 -0.957 0.000 0.917 60 R HN 0.378 nan 8.270 nan 0.000 0.462 61 F N 0.289 119.986 119.950 -0.422 0.000 2.542 61 F HA 0.397 4.925 4.527 0.001 0.000 0.323 61 F C -2.013 173.622 175.800 -0.275 0.000 1.411 61 F CA -2.654 55.085 58.000 -0.435 0.000 1.124 61 F CB 1.834 40.340 39.000 -0.823 0.000 1.331 61 F HN -0.059 nan 8.300 nan 0.000 0.560 62 P HA -0.032 nan 4.420 nan 0.000 0.233 62 P C 0.399 177.739 177.300 0.067 0.000 1.167 62 P CA 1.154 64.251 63.100 -0.004 0.000 0.770 62 P CB 0.358 32.037 31.700 -0.035 0.000 0.837 63 D N -1.449 118.997 120.400 0.076 0.000 2.424 63 D HA 0.093 4.733 4.640 0.001 0.000 0.220 63 D C 0.431 176.800 176.300 0.115 0.000 1.150 63 D CA 0.231 54.284 54.000 0.088 0.000 0.831 63 D CB 0.247 41.082 40.800 0.058 0.000 0.981 63 D HN 0.169 nan 8.370 nan 0.000 0.500 64 Q N 1.289 121.186 119.800 0.162 0.000 2.257 64 Q HA 0.385 4.725 4.340 0.001 0.000 0.262 64 Q C -2.245 173.961 176.000 0.342 0.000 0.997 64 Q CA -1.767 54.163 55.803 0.211 0.000 0.873 64 Q CB 1.873 30.724 28.738 0.188 0.000 1.312 64 Q HN 0.061 nan 8.270 nan 0.000 0.450 65 P HA 0.250 nan 4.420 nan 0.000 0.274 65 P C -0.932 176.581 177.300 0.355 0.000 1.231 65 P CA -0.054 63.159 63.100 0.188 0.000 0.790 65 P CB 0.378 32.092 31.700 0.023 0.000 0.951 66 F N -0.085 119.945 119.950 0.134 0.000 2.650 66 F HA 0.640 5.168 4.527 0.001 0.000 0.320 66 F C -0.923 174.807 175.800 -0.117 0.000 1.091 66 F CA -1.571 56.477 58.000 0.080 0.000 0.962 66 F CB 0.941 40.119 39.000 0.297 0.000 1.363 66 F HN -0.026 nan 8.300 nan 0.000 0.482 67 I N 2.814 123.369 120.570 -0.025 0.000 2.307 67 I HA 0.435 4.605 4.170 0.001 0.000 0.289 67 I C 0.558 176.835 176.117 0.266 0.000 1.021 67 I CA -0.741 60.517 61.300 -0.070 0.000 1.224 67 I CB 0.583 38.468 38.000 -0.191 0.000 1.376 67 I HN 0.927 nan 8.210 nan 0.000 0.470 68 A N 6.549 129.483 122.820 0.191 0.000 2.507 68 A HA 0.231 4.551 4.320 0.001 0.000 0.235 68 A C 1.393 179.100 177.584 0.205 0.000 1.070 68 A CA -0.096 52.113 52.037 0.287 0.000 0.768 68 A CB 0.396 19.509 19.000 0.188 0.000 1.011 68 A HN 0.823 nan 8.150 nan 0.000 0.502 69 L N 0.431 121.777 121.223 0.204 0.000 2.042 69 L HA -0.217 4.124 4.340 0.001 0.000 0.210 69 L C 2.259 179.208 176.870 0.130 0.000 1.076 69 L CA 2.011 56.957 54.840 0.176 0.000 0.749 69 L CB -0.645 41.509 42.059 0.158 0.000 0.893 69 L HN 0.838 nan 8.230 nan 0.000 0.432 70 E N -0.221 120.044 120.200 0.108 0.000 2.268 70 E HA -0.172 4.178 4.350 0.001 0.000 0.195 70 E C 1.285 177.917 176.600 0.053 0.000 0.995 70 E CA 0.923 57.374 56.400 0.084 0.000 0.836 70 E CB -0.190 29.555 29.700 0.076 0.000 0.763 70 E HN 0.413 nan 8.360 nan 0.000 0.491 71 D N 0.193 120.619 120.400 0.043 0.000 2.339 71 D HA 0.014 4.654 4.640 0.001 0.000 0.217 71 D C 0.171 176.473 176.300 0.004 0.000 1.050 71 D CA 0.079 54.077 54.000 -0.004 0.000 0.856 71 D CB 0.230 41.014 40.800 -0.026 0.000 0.922 71 D HN -0.029 nan 8.370 nan 0.000 0.518 72 R N 1.721 122.257 120.500 0.059 0.000 2.489 72 R HA 0.206 4.546 4.340 0.001 0.000 0.287 72 R C 0.400 176.741 176.300 0.069 0.000 1.053 72 R CA 0.242 56.397 56.100 0.091 0.000 1.036 72 R CB 0.706 31.103 30.300 0.161 0.000 0.966 72 R HN -0.049 nan 8.270 nan 0.000 0.432 73 R N 0.736 121.274 120.500 0.064 0.000 2.604 73 R HA 0.445 4.785 4.340 0.001 0.000 0.281 73 R C -0.306 176.042 176.300 0.080 0.000 1.020 73 R CA -0.479 55.658 56.100 0.061 0.000 0.899 73 R CB 2.226 32.527 30.300 0.002 0.000 1.205 73 R HN 0.876 nan 8.270 nan 0.000 0.450 74 G N 1.630 110.495 108.800 0.107 0.000 2.721 74 G HA2 -0.284 3.676 3.960 0.001 0.000 0.686 74 G HA3 -0.284 3.676 3.960 0.001 0.000 0.686 74 G C 0.050 174.911 174.900 -0.066 0.000 1.236 74 G CA -0.253 44.888 45.100 0.068 0.000 0.786 74 G HN 0.516 nan 8.290 nan 0.000 0.616 75 F N 0.823 120.519 119.950 -0.423 0.000 2.134 75 F HA 0.159 4.686 4.527 0.000 0.000 0.299 75 F C 1.642 177.024 175.800 -0.696 0.000 1.097 75 F CA 1.370 58.836 58.000 -0.889 0.000 1.264 75 F CB -0.043 38.300 39.000 -1.097 0.000 1.001 75 F HN 0.493 nan 8.300 nan 0.000 0.479 76 W N 0.503 121.710 121.300 -0.154 0.000 2.416 76 W HA 0.357 5.017 4.660 0.000 0.000 0.318 76 W C 0.982 177.418 176.519 -0.138 0.000 1.150 76 W CA -0.856 56.374 57.345 -0.191 0.000 1.392 76 W CB 0.673 30.126 29.460 -0.012 0.000 1.311 76 W HN -0.331 nan 8.180 nan 0.000 0.436 77 V N 2.268 122.184 119.914 0.004 0.000 2.343 77 V HA -0.345 3.776 4.120 0.001 0.000 0.247 77 V C 2.297 178.524 176.094 0.222 0.000 1.051 77 V CA 2.614 64.941 62.300 0.044 0.000 1.036 77 V CB -0.815 30.894 31.823 -0.191 0.000 0.654 77 V HN 0.773 nan 8.190 nan 0.000 0.451 78 S N -0.482 115.394 115.700 0.292 0.000 2.423 78 S HA -0.197 4.273 4.470 0.001 0.000 0.231 78 S C 1.763 176.488 174.600 0.208 0.000 1.014 78 S CA 1.439 59.786 58.200 0.245 0.000 0.965 78 S CB -0.406 62.937 63.200 0.238 0.000 0.785 78 S HN 0.709 nan 8.310 nan 0.000 0.495 79 E N 1.095 121.418 120.200 0.206 0.000 2.051 79 E HA -0.183 4.167 4.350 0.001 0.000 0.192 79 E C 2.379 179.065 176.600 0.144 0.000 0.991 79 E CA 1.282 57.778 56.400 0.160 0.000 0.799 79 E CB -0.239 29.576 29.700 0.191 0.000 0.748 79 E HN 0.654 nan 8.360 nan 0.000 0.449 80 Q N -0.331 119.566 119.800 0.162 0.000 2.124 80 Q HA -0.175 4.165 4.340 0.001 0.000 0.202 80 Q C 1.723 177.747 176.000 0.039 0.000 0.977 80 Q CA 1.230 57.085 55.803 0.088 0.000 0.850 80 Q CB 0.010 28.791 28.738 0.071 0.000 0.901 80 Q HN 0.378 nan 8.270 nan 0.000 0.429 81 Y N -0.975 119.339 120.300 0.024 0.000 2.242 81 Y HA -0.104 4.446 4.550 0.001 0.000 0.291 81 Y C 2.303 178.211 175.900 0.014 0.000 1.137 81 Y CA 1.095 59.199 58.100 0.007 0.000 1.181 81 Y CB -0.293 38.161 38.460 -0.011 0.000 0.989 81 Y HN 0.242 nan 8.280 nan 0.000 0.527 82 G N -0.479 108.414 108.800 0.155 0.000 2.422 82 G HA2 -0.257 3.703 3.960 0.001 0.000 0.218 82 G HA3 -0.257 3.703 3.960 0.001 0.000 0.218 82 G C 1.671 176.598 174.900 0.044 0.000 1.146 82 G CA 0.675 45.826 45.100 0.086 0.000 0.769 82 G HN 0.237 nan 8.290 nan 0.000 0.547 83 R N -0.800 119.719 120.500 0.032 0.000 2.115 83 R HA 0.090 4.430 4.340 0.001 0.000 0.230 83 R C 2.354 178.643 176.300 -0.019 0.000 1.111 83 R CA 0.620 56.723 56.100 0.006 0.000 0.976 83 R CB -0.341 29.961 30.300 0.004 0.000 0.870 83 R HN 0.362 nan 8.270 nan 0.000 0.445 84 L N -0.256 120.941 121.223 -0.043 0.000 2.217 84 L HA 0.028 4.368 4.340 0.001 0.000 0.211 84 L C 0.158 177.009 176.870 -0.033 0.000 1.107 84 L CA 1.367 56.163 54.840 -0.074 0.000 0.783 84 L CB 0.053 42.012 42.059 -0.166 0.000 0.919 84 L HN 0.044 nan 8.230 nan 0.000 0.442 85 R N -1.378 119.122 120.500 0.000 0.000 2.907 85 R HA 0.308 4.648 4.340 0.001 0.000 0.246 85 R C -2.914 173.401 176.300 0.025 0.000 1.082 85 R CA -0.994 55.115 56.100 0.014 0.000 1.003 85 R CB 0.653 30.970 30.300 0.027 0.000 1.261 85 R HN -0.270 nan 8.270 nan 0.000 0.474 86 P HA 0.239 nan 4.420 nan 0.000 0.271 86 P C 0.319 177.623 177.300 0.006 0.000 1.216 86 P CA 1.118 64.225 63.100 0.012 0.000 0.776 86 P CB 1.222 32.925 31.700 0.005 0.000 0.881 87 G N 1.436 110.236 108.800 0.001 0.000 2.217 87 G HA2 -0.291 3.669 3.960 0.001 0.000 0.246 87 G HA3 -0.291 3.669 3.960 0.001 0.000 0.246 87 G C 0.637 175.520 174.900 -0.027 0.000 0.990 87 G CA 0.160 45.249 45.100 -0.019 0.000 0.627 87 G HN 0.505 nan 8.290 nan 0.000 0.522 88 L N 1.490 122.727 121.223 0.023 0.000 2.270 88 L HA 0.359 4.699 4.340 0.001 0.000 0.210 88 L C 2.778 179.704 176.870 0.093 0.000 1.104 88 L CA 2.452 57.342 54.840 0.083 0.000 0.804 88 L CB -0.401 41.772 42.059 0.190 0.000 0.937 88 L HN 0.389 nan 8.230 nan 0.000 0.450 89 S N -0.425 115.317 115.700 0.069 0.000 2.374 89 S HA -0.233 4.237 4.470 0.001 0.000 0.227 89 S C 1.861 176.435 174.600 -0.043 0.000 1.037 89 S CA 1.833 60.058 58.200 0.042 0.000 1.024 89 S CB -0.014 63.210 63.200 0.040 0.000 0.861 89 S HN 0.510 nan 8.310 nan 0.000 0.456 90 E N 0.979 121.147 120.200 -0.053 0.000 2.107 90 E HA 0.038 4.389 4.350 0.001 0.000 0.191 90 E C 2.222 178.748 176.600 -0.123 0.000 0.982 90 E CA 0.933 57.282 56.400 -0.086 0.000 0.809 90 E CB -0.119 29.545 29.700 -0.060 0.000 0.756 90 E HN 0.525 nan 8.360 nan 0.000 0.459 91 K N 0.453 120.765 120.400 -0.146 0.000 2.057 91 K HA -0.063 4.257 4.320 0.001 0.000 0.207 91 K C 2.179 178.771 176.600 -0.014 0.000 1.049 91 K CA 1.169 57.316 56.287 -0.232 0.000 0.931 91 K CB -0.207 31.826 32.500 -0.778 0.000 0.714 91 K HN 0.111 nan 8.250 nan 0.000 0.440 92 A N 1.663 124.477 122.820 -0.011 0.000 1.877 92 A HA -0.164 4.157 4.320 0.001 0.000 0.216 92 A C 2.148 179.319 177.584 -0.689 0.000 1.186 92 A CA 1.365 53.353 52.037 -0.081 0.000 0.620 92 A CB -0.648 18.190 19.000 -0.270 0.000 0.822 92 A HN 0.182 nan 8.150 nan 0.000 0.443 93 I N 0.889 120.968 120.570 -0.817 0.000 2.264 93 I HA -0.279 3.892 4.170 0.001 0.000 0.248 93 I C 2.793 178.354 176.117 -0.927 0.000 1.111 93 I CA 1.642 62.206 61.300 -1.227 0.000 1.382 93 I CB -0.223 37.488 38.000 -0.482 0.000 1.060 93 I HN 0.520 nan 8.210 nan 0.000 0.418 94 S N 0.730 116.178 115.700 -0.419 0.000 2.447 94 S HA -0.094 4.377 4.470 0.001 0.000 0.233 94 S C 1.936 176.418 174.600 -0.197 0.000 1.006 94 S CA 0.561 58.641 58.200 -0.200 0.000 0.957 94 S CB -0.397 62.794 63.200 -0.014 0.000 0.773 94 S HN 0.273 nan 8.310 nan 0.000 0.507 95 I N 1.600 122.014 120.570 -0.259 0.000 2.133 95 I HA -0.042 4.128 4.170 0.001 0.000 0.238 95 I C 2.553 178.396 176.117 -0.456 0.000 1.074 95 I CA 1.098 62.256 61.300 -0.236 0.000 1.342 95 I CB -1.815 36.127 38.000 -0.096 0.000 1.053 95 I HN 0.705 nan 8.210 nan 0.000 0.404 96 W N 1.757 122.722 121.300 -0.558 0.000 2.800 96 W HA 0.071 4.731 4.660 0.000 0.000 0.249 96 W C 1.658 178.150 176.519 -0.045 0.000 1.294 96 W CA 0.069 56.938 57.345 -0.793 0.000 1.402 96 W CB -1.374 27.739 29.460 -0.578 0.000 1.126 96 W HN 0.116 nan 8.180 nan 0.000 0.652 97 E N 0.854 121.092 120.200 0.064 0.000 2.427 97 E HA 0.003 4.354 4.350 0.001 0.000 0.196 97 E C 0.422 177.203 176.600 0.302 0.000 1.028 97 E CA 0.340 56.889 56.400 0.247 0.000 0.864 97 E CB 0.059 29.820 29.700 0.102 0.000 0.813 97 E HN 0.074 nan 8.360 nan 0.000 0.514 98 S N 1.325 117.123 115.700 0.165 0.000 2.584 98 S HA 0.095 4.565 4.470 0.001 0.000 0.273 98 S C 0.125 174.743 174.600 0.030 0.000 1.311 98 S CA -0.527 57.735 58.200 0.104 0.000 1.034 98 S CB 1.254 64.468 63.200 0.023 0.000 0.939 98 S HN 0.105 nan 8.310 nan 0.000 0.513 99 K N 1.751 121.930 120.400 -0.369 0.000 2.550 99 K HA -0.097 4.224 4.320 0.001 0.000 0.280 99 K C 0.209 176.737 176.600 -0.119 0.000 0.987 99 K CA 0.447 56.334 56.287 -0.668 0.000 1.048 99 K CB 0.010 32.085 32.500 -0.708 0.000 0.879 99 K HN 0.628 nan 8.250 nan 0.000 0.491 100 N N 1.682 120.402 118.700 0.032 0.000 2.936 100 N HA -0.275 4.466 4.740 0.001 0.000 0.236 100 N C 0.550 176.184 175.510 0.206 0.000 0.930 100 N CA 1.377 54.542 53.050 0.193 0.000 0.966 100 N CB -1.421 37.151 38.487 0.141 0.000 1.090 100 N HN 0.621 nan 8.380 nan 0.000 0.592 101 F N 0.786 120.782 119.950 0.076 0.000 2.075 101 F HA -0.041 4.487 4.527 0.001 0.000 0.297 101 F C 2.065 177.807 175.800 -0.097 0.000 1.113 101 F CA 1.732 59.702 58.000 -0.050 0.000 1.218 101 F CB -0.513 38.405 39.000 -0.138 0.000 0.984 101 F HN 0.033 nan 8.300 nan 0.000 0.472 102 F N -1.062 118.975 119.950 0.145 0.000 2.206 102 F HA -0.096 4.431 4.527 0.000 0.000 0.298 102 F C 2.238 178.059 175.800 0.035 0.000 1.090 102 F CA 1.262 59.269 58.000 0.012 0.000 1.323 102 F CB -1.170 37.950 39.000 0.201 0.000 1.028 102 F HN 0.046 nan 8.300 nan 0.000 0.492 103 F N 1.331 121.419 119.950 0.230 0.000 2.171 103 F HA -0.141 4.387 4.527 0.001 0.000 0.300 103 F C 1.936 177.924 175.800 0.313 0.000 1.090 103 F CA 1.618 59.788 58.000 0.284 0.000 1.293 103 F CB -0.445 38.671 39.000 0.194 0.000 1.013 103 F HN -0.010 nan 8.300 nan 0.000 0.486 104 E N 0.384 120.604 120.200 0.033 0.000 2.479 104 E HA 0.101 4.451 4.350 0.001 0.000 0.193 104 E C 0.272 176.823 176.600 -0.082 0.000 1.049 104 E CA -0.267 56.086 56.400 -0.077 0.000 0.870 104 E CB 0.022 29.710 29.700 -0.019 0.000 0.944 104 E HN 0.316 nan 8.360 nan 0.000 0.492 105 L N 2.257 123.424 121.223 -0.095 0.000 2.485 105 L HA 0.022 4.363 4.340 0.001 0.000 0.275 105 L C 0.827 177.813 176.870 0.193 0.000 1.207 105 L CA 0.186 54.966 54.840 -0.100 0.000 0.855 105 L CB 0.328 42.224 42.059 -0.271 0.000 1.114 105 L HN 0.017 nan 8.230 nan 0.000 0.485 106 E N 3.502 123.744 120.200 0.071 0.000 2.331 106 E HA 0.273 4.624 4.350 0.001 0.000 0.272 106 E C -2.206 174.437 176.600 0.071 0.000 1.036 106 E CA -1.961 54.469 56.400 0.050 0.000 0.864 106 E CB 0.786 30.486 29.700 -0.000 0.000 1.035 106 E HN 0.264 nan 8.360 nan 0.000 0.408 107 P HA 0.022 nan 4.420 nan 0.000 0.266 107 P C -0.058 177.237 177.300 -0.008 0.000 1.195 107 P CA 0.131 63.182 63.100 -0.081 0.000 0.768 107 P CB 0.430 31.832 31.700 -0.498 0.000 0.838 108 L N 4.914 126.182 121.223 0.075 0.000 2.452 108 L HA 0.210 4.551 4.340 0.001 0.000 0.267 108 L C -1.754 175.190 176.870 0.123 0.000 1.188 108 L CA -1.773 53.149 54.840 0.138 0.000 0.821 108 L CB -0.408 41.801 42.059 0.250 0.000 1.102 108 L HN 0.257 nan 8.230 nan 0.000 0.470 109 P HA 0.016 nan 4.420 nan 0.000 0.262 109 P C 0.726 178.137 177.300 0.186 0.000 1.182 109 P CA 0.811 63.984 63.100 0.121 0.000 0.761 109 P CB 0.619 32.395 31.700 0.128 0.000 0.795 110 G N 2.830 111.683 108.800 0.090 0.000 2.212 110 G HA2 -0.371 3.589 3.960 0.001 0.000 0.266 110 G HA3 -0.371 3.589 3.960 0.001 0.000 0.266 110 G C 1.190 176.015 174.900 -0.126 0.000 0.978 110 G CA 0.582 45.734 45.100 0.087 0.000 0.632 110 G HN 0.680 nan 8.290 nan 0.000 0.537 111 A N -0.194 122.474 122.820 -0.253 0.000 1.873 111 A HA 0.280 4.601 4.320 0.001 0.000 0.215 111 A C 2.602 179.804 177.584 -0.636 0.000 1.186 111 A CA 2.671 54.229 52.037 -0.799 0.000 0.616 111 A CB -0.592 18.204 19.000 -0.340 0.000 0.823 111 A HN 1.067 nan 8.150 nan 0.000 0.442 112 V N 0.259 119.928 119.914 -0.408 0.000 2.261 112 V HA -0.289 3.831 4.120 0.001 0.000 0.246 112 V C 2.594 178.494 176.094 -0.323 0.000 1.047 112 V CA 2.366 64.392 62.300 -0.456 0.000 1.015 112 V CB -0.791 30.652 31.823 -0.632 0.000 0.642 112 V HN 0.783 nan 8.190 nan 0.000 0.446 113 E N 0.282 120.329 120.200 -0.256 0.000 2.058 113 E HA -0.272 4.078 4.350 0.001 0.000 0.194 113 E C 2.204 178.712 176.600 -0.153 0.000 0.997 113 E CA 1.683 57.995 56.400 -0.147 0.000 0.801 113 E CB -0.207 29.455 29.700 -0.062 0.000 0.746 113 E HN 0.551 nan 8.360 nan 0.000 0.450 114 A N 0.561 123.204 122.820 -0.296 0.000 1.873 114 A HA -0.116 4.204 4.320 0.001 0.000 0.215 114 A C 2.436 179.582 177.584 -0.729 0.000 1.186 114 A CA 1.462 53.216 52.037 -0.472 0.000 0.616 114 A CB -0.672 17.869 19.000 -0.765 0.000 0.823 114 A HN 0.233 nan 8.150 nan 0.000 0.442 115 V N 0.047 119.532 119.914 -0.716 0.000 2.427 115 V HA -0.249 3.872 4.120 0.001 0.000 0.248 115 V C 2.456 178.418 176.094 -0.219 0.000 1.051 115 V CA 2.311 64.311 62.300 -0.500 0.000 1.048 115 V CB -0.635 30.919 31.823 -0.447 0.000 0.666 115 V HN 0.533 nan 8.190 nan 0.000 0.456 116 K N -0.263 120.069 120.400 -0.112 0.000 2.057 116 K HA -0.235 4.086 4.320 0.001 0.000 0.207 116 K C 2.252 178.862 176.600 0.017 0.000 1.049 116 K CA 1.788 58.064 56.287 -0.018 0.000 0.931 116 K CB -0.140 32.343 32.500 -0.029 0.000 0.714 116 K HN 0.538 nan 8.250 nan 0.000 0.440 117 E N 0.870 121.076 120.200 0.010 0.000 2.047 117 E HA -0.211 4.139 4.350 0.001 0.000 0.191 117 E C 2.071 178.770 176.600 0.165 0.000 0.987 117 E CA 0.997 57.478 56.400 0.134 0.000 0.799 117 E CB 0.008 29.879 29.700 0.284 0.000 0.752 117 E HN 0.221 nan 8.360 nan 0.000 0.449 118 M N 0.356 119.954 119.600 -0.003 0.000 2.080 118 M HA -0.195 4.286 4.480 0.001 0.000 0.260 118 M C 2.212 178.556 176.300 0.074 0.000 1.068 118 M CA 2.001 57.312 55.300 0.018 0.000 1.109 118 M CB -0.139 32.246 32.600 -0.359 0.000 1.342 118 M HN 0.202 nan 8.290 nan 0.000 0.405 119 A N -0.143 122.706 122.820 0.049 0.000 1.972 119 A HA -0.145 4.176 4.320 0.001 0.000 0.219 119 A C 2.131 179.756 177.584 0.068 0.000 1.169 119 A CA 1.957 54.035 52.037 0.067 0.000 0.635 119 A CB -0.954 18.158 19.000 0.187 0.000 0.810 119 A HN 0.750 nan 8.150 nan 0.000 0.446 120 S N -0.725 115.030 115.700 0.090 0.000 2.561 120 S HA 0.221 4.692 4.470 0.001 0.000 0.225 120 S C 0.604 175.253 174.600 0.083 0.000 0.977 120 S CA -0.290 57.958 58.200 0.080 0.000 0.926 120 S CB -0.659 62.590 63.200 0.082 0.000 0.769 120 S HN 0.377 nan 8.310 nan 0.000 0.533 121 L N 2.043 123.331 121.223 0.108 0.000 2.461 121 L HA 0.215 4.556 4.340 0.001 0.000 0.272 121 L C 0.405 177.323 176.870 0.080 0.000 1.197 121 L CA -0.547 54.361 54.840 0.112 0.000 0.836 121 L CB 0.344 42.501 42.059 0.164 0.000 1.105 121 L HN 0.264 nan 8.230 nan 0.000 0.477 122 Q N 2.412 122.252 119.800 0.067 0.000 2.395 122 Q HA 0.051 4.391 4.340 0.001 0.000 0.271 122 Q C 0.211 176.245 176.000 0.057 0.000 1.026 122 Q CA -0.036 55.798 55.803 0.052 0.000 0.900 122 Q CB 0.074 28.838 28.738 0.043 0.000 1.266 122 Q HN 0.444 nan 8.270 nan 0.000 0.430 123 N N 0.298 119.027 118.700 0.047 0.000 2.721 123 N HA -0.154 4.586 4.740 0.001 0.000 0.249 123 N C -1.272 174.276 175.510 0.065 0.000 1.072 123 N CA 1.357 54.437 53.050 0.051 0.000 0.710 123 N CB -1.153 37.364 38.487 0.049 0.000 0.993 123 N HN 0.606 nan 8.380 nan 0.000 0.547 124 T N 0.463 115.055 114.554 0.063 0.000 3.011 124 T HA 0.276 4.626 4.350 0.001 0.000 0.303 124 T C -0.967 173.758 174.700 0.042 0.000 0.997 124 T CA -0.732 61.413 62.100 0.076 0.000 1.007 124 T CB 2.166 71.097 68.868 0.104 0.000 1.017 124 T HN -0.086 nan 8.240 nan 0.000 0.443 125 D N 2.249 122.679 120.400 0.050 0.000 2.391 125 D HA 0.527 5.168 4.640 0.001 0.000 0.245 125 D C -0.567 175.725 176.300 -0.014 0.000 1.069 125 D CA -0.312 53.676 54.000 -0.019 0.000 0.831 125 D CB 2.332 43.182 40.800 0.083 0.000 1.204 125 D HN 0.213 nan 8.370 nan 0.000 0.503 126 V N 2.896 122.687 119.914 -0.204 0.000 2.459 126 V HA 0.475 4.595 4.120 0.001 0.000 0.295 126 V C -0.565 175.271 176.094 -0.430 0.000 1.029 126 V CA -0.667 61.546 62.300 -0.145 0.000 0.874 126 V CB 1.017 32.792 31.823 -0.081 0.000 0.985 126 V HN 0.337 nan 8.190 nan 0.000 0.438 127 F N 3.932 123.828 119.950 -0.089 0.000 2.532 127 F HA 0.615 5.142 4.527 0.001 0.000 0.321 127 F C 0.155 175.905 175.800 -0.083 0.000 1.089 127 F CA -0.725 57.210 58.000 -0.108 0.000 0.926 127 F CB 1.748 40.699 39.000 -0.081 0.000 1.168 127 F HN 0.239 nan 8.300 nan 0.000 0.459 128 I N 3.012 123.629 120.570 0.078 0.000 2.312 128 I HA 0.218 4.388 4.170 0.001 0.000 0.291 128 I C -0.665 175.458 176.117 0.010 0.000 1.031 128 I CA -0.328 60.981 61.300 0.015 0.000 1.293 128 I CB 0.907 38.897 38.000 -0.017 0.000 1.403 128 I HN 0.503 nan 8.210 nan 0.000 0.484 129 C N 5.808 125.091 119.300 -0.029 0.000 2.319 129 C HA 0.709 5.170 4.460 0.001 0.000 0.323 129 C C 0.144 175.081 174.990 -0.088 0.000 1.277 129 C CA -0.011 58.974 59.018 -0.056 0.000 1.517 129 C CB 0.558 28.248 27.740 -0.083 0.000 2.206 129 C HN 0.849 nan 8.230 nan 0.000 0.486 130 T N 3.697 118.200 114.554 -0.085 0.000 2.912 130 T HA 0.551 4.902 4.350 0.001 0.000 0.299 130 T C -0.728 173.925 174.700 -0.078 0.000 1.052 130 T CA -0.198 61.843 62.100 -0.099 0.000 0.996 130 T CB 1.242 70.034 68.868 -0.127 0.000 1.070 130 T HN 0.652 nan 8.240 nan 0.000 0.465 131 S N 6.170 121.828 115.700 -0.070 0.000 2.415 131 S HA 0.481 4.951 4.470 0.001 0.000 0.313 131 S C -2.328 172.245 174.600 -0.046 0.000 1.067 131 S CA -0.905 57.275 58.200 -0.034 0.000 1.099 131 S CB 0.740 63.940 63.200 0.001 0.000 0.991 131 S HN 0.641 nan 8.310 nan 0.000 0.491 132 P HA 0.213 nan 4.420 nan 0.000 0.272 132 P C 0.339 177.647 177.300 0.014 0.000 1.223 132 P CA -0.615 62.448 63.100 -0.063 0.000 0.784 132 P CB 0.294 31.988 31.700 -0.010 0.000 0.923 133 I N -1.176 119.415 120.570 0.035 0.000 3.269 133 I HA 0.128 4.298 4.170 0.001 0.000 0.287 133 I C 1.253 177.474 176.117 0.172 0.000 1.152 133 I CA -0.455 60.933 61.300 0.146 0.000 1.263 133 I CB 0.174 38.348 38.000 0.290 0.000 1.439 133 I HN 0.212 nan 8.210 nan 0.000 0.637 134 K N 0.831 121.340 120.400 0.181 0.000 2.097 134 K HA 0.080 4.401 4.320 0.001 0.000 0.205 134 K C 0.838 177.554 176.600 0.193 0.000 1.050 134 K CA 1.041 57.435 56.287 0.177 0.000 0.938 134 K CB -0.103 32.476 32.500 0.131 0.000 0.718 134 K HN 0.527 nan 8.250 nan 0.000 0.442 135 M N 2.006 121.684 119.600 0.130 0.000 2.220 135 M HA 0.038 4.519 4.480 0.001 0.000 0.343 135 M C -0.284 176.026 176.300 0.016 0.000 1.470 135 M CA 0.057 55.340 55.300 -0.029 0.000 1.161 135 M CB -0.045 32.565 32.600 0.017 0.000 1.737 135 M HN 0.141 nan 8.290 nan 0.000 0.464 136 F N 2.299 122.274 119.950 0.043 0.000 2.678 136 F HA 0.304 4.832 4.527 0.001 0.000 0.305 136 F C 1.380 177.172 175.800 -0.014 0.000 1.090 136 F CA -0.500 57.522 58.000 0.037 0.000 1.272 136 F CB -0.351 38.669 39.000 0.033 0.000 1.060 136 F HN 0.413 nan 8.300 nan 0.000 0.576 137 K N 1.138 121.390 120.400 -0.246 0.000 2.063 137 K HA -0.155 4.166 4.320 0.001 0.000 0.208 137 K C 0.955 177.386 176.600 -0.281 0.000 1.048 137 K CA 2.343 58.400 56.287 -0.382 0.000 0.928 137 K CB -0.504 31.479 32.500 -0.861 0.000 0.713 137 K HN 0.475 nan 8.250 nan 0.000 0.442 138 Y N -2.133 118.318 120.300 0.252 0.000 2.589 138 Y HA 0.151 4.702 4.550 0.001 0.000 0.271 138 Y C 2.372 178.490 175.900 0.364 0.000 1.107 138 Y CA -0.163 58.143 58.100 0.343 0.000 1.273 138 Y CB -0.941 37.733 38.460 0.357 0.000 1.266 138 Y HN 0.221 nan 8.280 nan 0.000 0.504 139 C N 2.465 122.012 119.300 0.411 0.000 2.436 139 C HA -0.053 4.407 4.460 0.001 0.000 0.277 139 C C -0.210 174.840 174.990 0.100 0.000 1.241 139 C CA 1.326 60.441 59.018 0.161 0.000 1.721 139 C CB -1.236 26.467 27.740 -0.061 0.000 2.043 139 C HN 0.284 nan 8.230 nan 0.000 0.472 140 P HA -0.159 nan 4.420 nan 0.000 0.213 140 P C 1.509 179.043 177.300 0.390 0.000 1.170 140 P CA 1.921 65.169 63.100 0.247 0.000 0.902 140 P CB -0.505 31.355 31.700 0.268 0.000 0.789 141 Y N 1.499 121.976 120.300 0.294 0.000 2.069 141 Y HA -0.263 4.287 4.550 0.001 0.000 0.278 141 Y C 2.046 178.148 175.900 0.337 0.000 1.175 141 Y CA 1.831 60.105 58.100 0.290 0.000 1.134 141 Y CB -1.150 37.437 38.460 0.211 0.000 0.965 141 Y HN 0.014 nan 8.280 nan 0.000 0.498 142 E N -0.030 120.141 120.200 -0.049 0.000 2.153 142 E HA -0.193 4.158 4.350 0.001 0.000 0.194 142 E C 2.135 178.857 176.600 0.203 0.000 0.988 142 E CA 1.209 57.598 56.400 -0.019 0.000 0.811 142 E CB -0.105 29.810 29.700 0.359 0.000 0.746 142 E HN 0.546 nan 8.360 nan 0.000 0.466 143 K N -0.015 120.472 120.400 0.145 0.000 2.057 143 K HA -0.143 4.177 4.320 0.001 0.000 0.206 143 K C 1.932 178.605 176.600 0.121 0.000 1.050 143 K CA 1.230 57.570 56.287 0.087 0.000 0.935 143 K CB -0.155 32.285 32.500 -0.101 0.000 0.715 143 K HN 0.149 nan 8.250 nan 0.000 0.439 144 Y N 0.707 121.078 120.300 0.118 0.000 2.145 144 Y HA -0.242 4.308 4.550 0.001 0.000 0.286 144 Y C 2.471 178.458 175.900 0.145 0.000 1.145 144 Y CA 1.329 59.507 58.100 0.131 0.000 1.148 144 Y CB -0.430 38.092 38.460 0.104 0.000 0.981 144 Y HN 0.101 nan 8.280 nan 0.000 0.507 145 A N -0.863 122.065 122.820 0.180 0.000 1.933 145 A HA -0.256 4.064 4.320 0.001 0.000 0.218 145 A C 1.996 179.838 177.584 0.431 0.000 1.175 145 A CA 1.636 53.773 52.037 0.168 0.000 0.628 145 A CB -1.326 17.542 19.000 -0.220 0.000 0.814 145 A HN 0.748 nan 8.150 nan 0.000 0.444 146 W N 0.290 121.767 121.300 0.295 0.000 2.409 146 W HA -0.122 4.539 4.660 0.001 0.000 0.299 146 W C 2.034 178.698 176.519 0.243 0.000 1.203 146 W CA 1.966 59.455 57.345 0.239 0.000 1.298 146 W CB -0.141 29.447 29.460 0.212 0.000 1.127 146 W HN 0.102 nan 8.180 nan 0.000 0.528 147 V N 0.793 121.059 119.914 0.587 0.000 2.287 147 V HA -0.354 3.767 4.120 0.001 0.000 0.248 147 V C 2.248 178.525 176.094 0.305 0.000 1.053 147 V CA 2.425 65.027 62.300 0.504 0.000 1.027 147 V CB -1.096 30.961 31.823 0.390 0.000 0.646 147 V HN 0.319 nan 8.190 nan 0.000 0.447 148 E N 0.502 120.838 120.200 0.228 0.000 2.085 148 E HA -0.326 4.024 4.350 0.001 0.000 0.194 148 E C 2.298 178.890 176.600 -0.014 0.000 0.994 148 E CA 1.952 58.435 56.400 0.137 0.000 0.801 148 E CB -0.122 29.663 29.700 0.142 0.000 0.743 148 E HN 0.621 nan 8.360 nan 0.000 0.453 149 K N -0.818 119.503 120.400 -0.132 0.000 2.025 149 K HA -0.172 4.148 4.320 0.001 0.000 0.207 149 K C 1.670 177.857 176.600 -0.688 0.000 1.049 149 K CA 1.592 57.616 56.287 -0.437 0.000 0.933 149 K CB -0.121 31.985 32.500 -0.657 0.000 0.714 149 K HN 0.177 nan 8.250 nan 0.000 0.438 150 Y N -1.606 118.372 120.300 -0.538 0.000 2.509 150 Y HA 0.133 4.683 4.550 0.001 0.000 0.270 150 Y C 1.080 176.416 175.900 -0.940 0.000 1.103 150 Y CA 0.341 57.932 58.100 -0.847 0.000 1.278 150 Y CB 0.498 38.178 38.460 -1.300 0.000 1.087 150 Y HN 0.007 nan 8.280 nan 0.000 0.542 151 F N -1.091 118.725 119.950 -0.224 0.000 2.752 151 F HA 0.520 5.047 4.527 0.001 0.000 0.310 151 F C 1.150 176.876 175.800 -0.124 0.000 1.097 151 F CA 0.277 58.091 58.000 -0.309 0.000 1.238 151 F CB 0.563 39.169 39.000 -0.656 0.000 1.061 151 F HN -0.091 nan 8.300 nan 0.000 0.591 152 G N 0.933 109.786 108.800 0.089 0.000 2.663 152 G HA2 -0.129 3.832 3.960 0.001 0.000 0.686 152 G HA3 -0.129 3.832 3.960 0.001 0.000 0.686 152 G C -2.279 172.718 174.900 0.161 0.000 1.246 152 G CA -0.883 44.272 45.100 0.092 0.000 0.795 152 G HN -0.075 nan 8.290 nan 0.000 0.627 153 P HA -0.064 nan 4.420 nan 0.000 0.216 153 P C 1.265 178.646 177.300 0.135 0.000 1.154 153 P CA 1.752 64.925 63.100 0.122 0.000 0.865 153 P CB 0.072 31.820 31.700 0.080 0.000 0.789 154 D N -2.041 118.437 120.400 0.129 0.000 2.264 154 D HA -0.094 4.546 4.640 0.001 0.000 0.208 154 D C 1.522 177.879 176.300 0.095 0.000 0.966 154 D CA 0.748 54.805 54.000 0.095 0.000 0.864 154 D CB -0.753 40.095 40.800 0.080 0.000 0.933 154 D HN 0.193 nan 8.370 nan 0.000 0.499 155 F N 0.679 120.645 119.950 0.026 0.000 2.661 155 F HA 0.056 4.584 4.527 0.001 0.000 0.298 155 F C 1.960 177.758 175.800 -0.003 0.000 1.137 155 F CA 0.230 58.219 58.000 -0.018 0.000 1.454 155 F CB 0.044 39.047 39.000 0.005 0.000 1.103 155 F HN -0.104 nan 8.300 nan 0.000 0.577 156 L N -0.307 121.035 121.223 0.198 0.000 2.127 156 L HA -0.252 4.088 4.340 0.001 0.000 0.211 156 L C 2.002 178.946 176.870 0.123 0.000 1.089 156 L CA 1.439 56.400 54.840 0.201 0.000 0.757 156 L CB -0.720 41.487 42.059 0.248 0.000 0.899 156 L HN 0.164 nan 8.230 nan 0.000 0.434 157 E N -0.209 120.003 120.200 0.021 0.000 2.333 157 E HA -0.199 4.151 4.350 0.001 0.000 0.198 157 E C 1.565 178.118 176.600 -0.078 0.000 1.007 157 E CA 0.600 56.990 56.400 -0.017 0.000 0.845 157 E CB 0.005 29.658 29.700 -0.079 0.000 0.766 157 E HN 0.511 nan 8.360 nan 0.000 0.507 158 Q N -0.103 119.556 119.800 -0.236 0.000 2.280 158 Q HA 0.181 4.521 4.340 0.001 0.000 0.201 158 Q C 0.354 176.337 176.000 -0.029 0.000 0.890 158 Q CA 0.186 55.760 55.803 -0.381 0.000 0.947 158 Q CB 0.420 28.606 28.738 -0.920 0.000 1.081 158 Q HN 0.323 nan 8.270 nan 0.000 0.502 159 I N 0.964 121.565 120.570 0.052 0.000 2.365 159 I HA 0.170 4.340 4.170 0.001 0.000 0.291 159 I C -0.264 175.911 176.117 0.097 0.000 1.004 159 I CA -0.665 60.658 61.300 0.038 0.000 1.311 159 I CB 1.434 39.367 38.000 -0.112 0.000 1.401 159 I HN -0.300 nan 8.210 nan 0.000 0.491 160 V N 7.440 127.390 119.914 0.060 0.000 2.407 160 V HA 0.369 4.489 4.120 0.001 0.000 0.291 160 V C -0.086 176.004 176.094 -0.007 0.000 1.018 160 V CA -0.584 61.737 62.300 0.036 0.000 0.842 160 V CB 1.543 33.369 31.823 0.005 0.000 0.996 160 V HN 0.455 nan 8.190 nan 0.000 0.426 161 L N 4.374 125.604 121.223 0.012 0.000 2.272 161 L HA 0.776 5.116 4.340 0.001 0.000 0.289 161 L C 0.066 176.942 176.870 0.010 0.000 1.032 161 L CA 0.128 54.968 54.840 0.000 0.000 0.810 161 L CB 1.590 43.670 42.059 0.034 0.000 1.205 161 L HN 0.748 nan 8.230 nan 0.000 0.422 162 T N 2.160 116.712 114.554 -0.003 0.000 2.957 162 T HA 0.286 4.636 4.350 0.001 0.000 0.336 162 T C 0.423 175.126 174.700 0.006 0.000 1.462 162 T CA -0.637 61.467 62.100 0.005 0.000 1.073 162 T CB 1.558 70.428 68.868 0.004 0.000 1.319 162 T HN 0.606 nan 8.240 nan 0.000 0.485 163 R N 1.624 122.136 120.500 0.020 0.000 2.299 163 R HA 0.160 4.500 4.340 0.001 0.000 0.197 163 R C -0.234 176.086 176.300 0.033 0.000 0.971 163 R CA 0.169 56.288 56.100 0.032 0.000 1.030 163 R CB 0.060 30.387 30.300 0.045 0.000 0.932 163 R HN 0.540 nan 8.270 nan 0.000 0.477 164 D N 0.513 120.931 120.400 0.029 0.000 2.440 164 D HA 0.166 4.806 4.640 0.001 0.000 0.252 164 D C 0.189 176.525 176.300 0.060 0.000 1.180 164 D CA -0.241 53.784 54.000 0.043 0.000 0.894 164 D CB 1.175 41.998 40.800 0.037 0.000 1.111 164 D HN -0.184 nan 8.370 nan 0.000 0.544 165 K N 0.611 121.060 120.400 0.081 0.000 2.305 165 K HA -0.037 4.284 4.320 0.001 0.000 0.199 165 K C 1.879 178.709 176.600 0.385 0.000 1.047 165 K CA 0.968 57.333 56.287 0.130 0.000 0.976 165 K CB 0.251 32.739 32.500 -0.021 0.000 0.765 165 K HN 0.440 nan 8.250 nan 0.000 0.474 166 T N -0.956 113.802 114.554 0.340 0.000 2.962 166 T HA -0.076 4.275 4.350 0.001 0.000 0.270 166 T C 1.844 176.569 174.700 0.043 0.000 1.088 166 T CA 1.041 63.261 62.100 0.200 0.000 1.127 166 T CB -0.407 68.480 68.868 0.031 0.000 0.883 166 T HN 0.096 nan 8.240 nan 0.000 0.493 167 V N -0.542 119.412 119.914 0.067 0.000 3.623 167 V HA 0.436 4.557 4.120 0.001 0.000 0.271 167 V C 0.483 176.594 176.094 0.029 0.000 1.248 167 V CA -0.639 61.671 62.300 0.016 0.000 1.156 167 V CB -0.816 31.009 31.823 0.003 0.000 0.870 167 V HN 0.315 nan 8.190 nan 0.000 0.453 168 V N 2.460 122.437 119.914 0.106 0.000 2.394 168 V HA 0.596 4.716 4.120 0.001 0.000 0.282 168 V C 0.459 176.649 176.094 0.160 0.000 1.031 168 V CA 0.273 62.621 62.300 0.080 0.000 0.881 168 V CB 1.338 33.190 31.823 0.048 0.000 0.982 168 V HN 0.632 nan 8.190 nan 0.000 0.451 169 S N 3.488 119.215 115.700 0.045 0.000 2.525 169 S HA 0.961 5.432 4.470 0.001 0.000 0.290 169 S C -0.309 174.346 174.600 0.091 0.000 1.152 169 S CA -0.000 58.231 58.200 0.052 0.000 1.072 169 S CB 1.964 65.149 63.200 -0.025 0.000 1.027 169 S HN 1.683 nan 8.310 nan 0.000 0.500 170 A N 1.491 124.417 122.820 0.177 0.000 2.490 170 A HA 0.515 4.836 4.320 0.001 0.000 0.292 170 A C -0.232 177.479 177.584 0.212 0.000 1.047 170 A CA -0.633 51.511 52.037 0.178 0.000 0.632 170 A CB -0.071 19.041 19.000 0.188 0.000 1.323 170 A HN 0.691 nan 8.150 nan 0.000 0.448 171 D N -0.509 119.996 120.400 0.176 0.000 2.183 171 D HA 0.164 4.805 4.640 0.001 0.000 0.205 171 D C 0.093 176.522 176.300 0.215 0.000 0.962 171 D CA 1.384 55.485 54.000 0.167 0.000 0.849 171 D CB 0.285 41.162 40.800 0.129 0.000 0.978 171 D HN 0.364 nan 8.370 nan 0.000 0.488 172 L N 0.703 122.048 121.223 0.203 0.000 2.422 172 L HA 0.383 4.723 4.340 0.001 0.000 0.264 172 L C -1.358 175.538 176.870 0.043 0.000 0.984 172 L CA -0.920 54.019 54.840 0.166 0.000 0.819 172 L CB 3.048 45.191 42.059 0.140 0.000 1.330 172 L HN -0.167 nan 8.230 nan 0.000 0.410 173 L N 4.050 125.214 121.223 -0.098 0.000 2.343 173 L HA 0.592 4.933 4.340 0.001 0.000 0.278 173 L C -1.006 175.747 176.870 -0.196 0.000 0.996 173 L CA 0.003 54.612 54.840 -0.386 0.000 0.831 173 L CB 1.377 42.767 42.059 -1.115 0.000 1.232 173 L HN 0.375 nan 8.230 nan 0.000 0.413 174 I N 5.162 125.668 120.570 -0.106 0.000 2.312 174 I HA 0.449 4.619 4.170 0.001 0.000 0.290 174 I C -0.652 175.421 176.117 -0.073 0.000 1.008 174 I CA -0.147 61.148 61.300 -0.009 0.000 1.226 174 I CB 1.092 39.119 38.000 0.044 0.000 1.371 174 I HN 0.557 nan 8.210 nan 0.000 0.468 175 D N 5.549 125.947 120.400 -0.004 0.000 2.886 175 D HA 0.030 4.670 4.640 0.001 0.000 0.216 175 D C -0.188 176.207 176.300 0.158 0.000 1.256 175 D CA -0.325 53.638 54.000 -0.061 0.000 0.844 175 D CB 2.207 42.780 40.800 -0.378 0.000 1.669 175 D HN 0.645 nan 8.370 nan 0.000 0.513 176 D N 2.198 122.694 120.400 0.159 0.000 2.355 176 D HA -0.064 4.576 4.640 0.001 0.000 0.218 176 D C 0.620 177.085 176.300 0.276 0.000 1.004 176 D CA -0.109 54.039 54.000 0.247 0.000 0.880 176 D CB 0.475 41.454 40.800 0.298 0.000 0.911 176 D HN 0.161 nan 8.370 nan 0.000 0.528 177 R N 1.316 121.870 120.500 0.091 0.000 2.267 177 R HA 0.169 4.509 4.340 0.001 0.000 0.319 177 R C -1.799 174.467 176.300 -0.057 0.000 1.067 177 R CA -1.278 54.660 56.100 -0.270 0.000 0.936 177 R CB 1.209 30.962 30.300 -0.911 0.000 1.006 177 R HN -0.170 nan 8.270 nan 0.000 0.452 178 P HA -0.112 nan 4.420 nan 0.000 0.216 178 P C -0.692 176.618 177.300 0.017 0.000 1.153 178 P CA 1.157 64.254 63.100 -0.006 0.000 0.848 178 P CB 0.145 31.833 31.700 -0.020 0.000 0.787 179 D N 0.430 120.782 120.400 -0.081 0.000 2.454 179 D HA 0.179 4.819 4.640 0.001 0.000 0.225 179 D C -0.514 175.746 176.300 -0.066 0.000 1.081 179 D CA -0.310 53.665 54.000 -0.041 0.000 0.864 179 D CB 0.608 41.372 40.800 -0.060 0.000 1.040 179 D HN 0.144 nan 8.370 nan 0.000 0.517 180 I N 2.475 123.067 120.570 0.036 0.000 2.359 180 I HA 0.209 4.379 4.170 0.001 0.000 0.284 180 I C 0.242 176.437 176.117 0.130 0.000 1.018 180 I CA -0.232 61.079 61.300 0.019 0.000 1.173 180 I CB 1.523 39.474 38.000 -0.081 0.000 1.326 180 I HN 0.389 nan 8.210 nan 0.000 0.462 181 T N 1.541 116.140 114.554 0.076 0.000 2.838 181 T HA 0.971 5.322 4.350 0.001 0.000 0.292 181 T C -0.144 174.594 174.700 0.063 0.000 1.113 181 T CA -0.547 61.598 62.100 0.074 0.000 1.008 181 T CB 2.640 71.537 68.868 0.049 0.000 1.259 181 T HN 0.758 nan 8.240 nan 0.000 0.520 182 G N -0.476 108.350 108.800 0.043 0.000 2.452 182 G HA2 0.534 4.494 3.960 0.001 0.000 0.224 182 G HA3 0.534 4.494 3.960 0.001 0.000 0.224 182 G C 0.630 175.537 174.900 0.013 0.000 1.208 182 G CA 0.072 45.193 45.100 0.034 0.000 0.946 182 G HN 1.196 nan 8.290 nan 0.000 0.481 183 A N -0.749 122.076 122.820 0.007 0.000 2.016 183 A HA 0.409 4.729 4.320 0.001 0.000 0.217 183 A C 1.060 178.629 177.584 -0.025 0.000 1.162 183 A CA 2.176 54.209 52.037 -0.006 0.000 0.662 183 A CB -0.199 18.798 19.000 -0.005 0.000 0.812 183 A HN 0.607 nan 8.150 nan 0.000 0.450 184 E N 0.716 120.892 120.200 -0.041 0.000 2.081 184 E HA 0.290 4.640 4.350 0.001 0.000 0.281 184 E C -1.815 174.728 176.600 -0.094 0.000 0.986 184 E CA -2.718 53.635 56.400 -0.078 0.000 0.796 184 E CB 1.135 30.767 29.700 -0.114 0.000 1.085 184 E HN 0.166 nan 8.360 nan 0.000 0.398 185 P HA -0.027 nan 4.420 nan 0.000 0.229 185 P C -0.213 177.021 177.300 -0.110 0.000 1.160 185 P CA 0.621 63.677 63.100 -0.074 0.000 0.777 185 P CB 0.216 31.886 31.700 -0.049 0.000 0.814 186 T N -2.464 112.004 114.554 -0.144 0.000 3.327 186 T HA 0.454 4.804 4.350 0.001 0.000 0.373 186 T C -2.872 171.653 174.700 -0.292 0.000 1.589 186 T CA -2.306 59.685 62.100 -0.182 0.000 1.497 186 T CB 0.378 69.172 68.868 -0.123 0.000 1.032 186 T HN -0.102 nan 8.240 nan 0.000 0.640 187 P HA 0.136 nan 4.420 nan 0.000 0.267 187 P C 1.141 178.041 177.300 -0.666 0.000 1.200 187 P CA -0.231 62.368 63.100 -0.836 0.000 0.772 187 P CB 0.764 31.359 31.700 -1.843 0.000 0.855 188 S N 0.731 116.094 115.700 -0.562 0.000 2.461 188 S HA -0.007 4.463 4.470 0.001 0.000 0.228 188 S C 0.656 175.174 174.600 -0.137 0.000 1.005 188 S CA -0.221 57.819 58.200 -0.267 0.000 0.942 188 S CB -0.626 62.489 63.200 -0.141 0.000 0.776 188 S HN 0.600 nan 8.310 nan 0.000 0.514 189 W N 1.755 123.056 121.300 0.002 0.000 2.237 189 W HA 0.570 5.230 4.660 0.000 0.000 0.335 189 W C 0.102 176.642 176.519 0.035 0.000 1.230 189 W CA -1.017 56.338 57.345 0.017 0.000 1.253 189 W CB 0.265 29.730 29.460 0.008 0.000 1.129 189 W HN 0.105 nan 8.180 nan 0.000 0.590 190 E N 1.710 122.154 120.200 0.408 0.000 2.223 190 E HA -0.012 4.339 4.350 0.001 0.000 0.282 190 E C -0.737 176.109 176.600 0.409 0.000 1.046 190 E CA -0.417 56.194 56.400 0.352 0.000 0.857 190 E CB 0.465 30.286 29.700 0.202 0.000 1.055 190 E HN 0.529 nan 8.360 nan 0.000 0.409 191 H N 4.164 123.420 119.070 0.309 0.000 2.800 191 H HA 0.223 4.779 4.556 0.001 0.000 0.291 191 H C -0.944 174.412 175.328 0.047 0.000 1.076 191 H CA -0.845 55.250 56.048 0.078 0.000 1.452 191 H CB 0.622 30.442 29.762 0.096 0.000 1.461 191 H HN 0.183 nan 8.280 nan 0.000 0.488 192 V N 7.546 127.646 119.914 0.310 0.000 2.364 192 V HA 0.021 4.141 4.120 0.001 0.000 0.272 192 V C 0.040 176.238 176.094 0.174 0.000 1.036 192 V CA -0.710 61.678 62.300 0.146 0.000 0.880 192 V CB 1.006 32.899 31.823 0.116 0.000 0.991 192 V HN 0.587 nan 8.190 nan 0.000 0.460 193 L N 6.297 127.480 121.223 -0.067 0.000 2.369 193 L HA 0.365 4.705 4.340 0.001 0.000 0.279 193 L C -0.448 176.440 176.870 0.030 0.000 1.108 193 L CA 0.378 55.185 54.840 -0.055 0.000 0.852 193 L CB 0.125 42.057 42.059 -0.211 0.000 1.169 193 L HN 0.549 nan 8.230 nan 0.000 0.452 194 F N 4.450 124.375 119.950 -0.042 0.000 2.438 194 F HA 0.292 4.819 4.527 0.001 0.000 0.356 194 F C 0.782 176.506 175.800 -0.126 0.000 1.099 194 F CA -0.169 57.761 58.000 -0.116 0.000 1.185 194 F CB 0.581 39.494 39.000 -0.144 0.000 1.115 194 F HN 0.556 nan 8.300 nan 0.000 0.526 195 T N 5.759 119.973 114.554 -0.566 0.000 2.928 195 T HA 0.495 4.846 4.350 0.001 0.000 0.305 195 T C -0.037 174.512 174.700 -0.251 0.000 1.035 195 T CA 0.276 62.129 62.100 -0.412 0.000 1.145 195 T CB 0.420 68.995 68.868 -0.487 0.000 0.963 195 T HN 0.762 nan 8.240 nan 0.000 0.545 196 A N 1.242 123.920 122.820 -0.236 0.000 2.594 196 A HA 0.545 4.865 4.320 0.001 0.000 0.291 196 A C 1.586 179.032 177.584 -0.230 0.000 1.105 196 A CA -0.589 51.328 52.037 -0.201 0.000 0.694 196 A CB 0.193 19.026 19.000 -0.277 0.000 1.291 196 A HN 1.067 nan 8.150 nan 0.000 0.410 197 C N -0.171 119.082 119.300 -0.080 0.000 2.375 197 C HA -0.252 4.208 4.460 0.001 0.000 0.274 197 C C 2.288 177.285 174.990 0.011 0.000 1.190 197 C CA 2.187 61.212 59.018 0.011 0.000 1.775 197 C CB -2.211 25.586 27.740 0.093 0.000 2.067 197 C HN 1.144 nan 8.230 nan 0.000 0.463 198 H N 2.767 121.871 119.070 0.057 0.000 2.491 198 H HA 0.031 4.587 4.556 0.001 0.000 0.290 198 H C 1.445 176.800 175.328 0.044 0.000 1.050 198 H CA 1.696 57.769 56.048 0.040 0.000 1.309 198 H CB -0.731 29.041 29.762 0.017 0.000 1.392 198 H HN 0.742 nan 8.280 nan 0.000 0.554 199 N N 0.359 118.931 118.700 -0.214 0.000 2.159 199 N HA -0.089 4.652 4.740 0.001 0.000 0.217 199 N C 1.340 176.808 175.510 -0.069 0.000 1.223 199 N CA 0.355 53.355 53.050 -0.083 0.000 0.896 199 N CB -0.210 38.197 38.487 -0.132 0.000 1.064 199 N HN 0.717 nan 8.380 nan 0.000 0.518 200 Q N -0.156 119.615 119.800 -0.048 0.000 2.291 200 Q HA -0.103 4.237 4.340 0.001 0.000 0.205 200 Q C 0.547 176.491 176.000 -0.092 0.000 0.970 200 Q CA 1.120 56.864 55.803 -0.097 0.000 0.876 200 Q CB -0.592 28.090 28.738 -0.093 0.000 0.935 200 Q HN 0.585 nan 8.270 nan 0.000 0.455 201 H N -0.115 118.906 119.070 -0.082 0.000 2.551 201 H HA 0.274 4.830 4.556 0.001 0.000 0.271 201 H C 0.151 175.449 175.328 -0.052 0.000 0.984 201 H CA -0.372 55.641 56.048 -0.059 0.000 1.164 201 H CB 0.612 30.353 29.762 -0.035 0.000 1.437 201 H HN 0.185 nan 8.280 nan 0.000 0.550 202 L N 2.362 123.614 121.223 0.048 0.000 2.410 202 L HA 0.041 4.381 4.340 0.001 0.000 0.273 202 L C 0.687 177.547 176.870 -0.018 0.000 1.152 202 L CA 0.192 55.041 54.840 0.015 0.000 0.855 202 L CB 0.950 43.010 42.059 0.001 0.000 1.129 202 L HN 0.173 nan 8.230 nan 0.000 0.463 203 Q N 4.446 124.241 119.800 -0.008 0.000 2.322 203 Q HA 0.402 4.742 4.340 0.001 0.000 0.256 203 Q C -1.025 174.962 176.000 -0.022 0.000 0.960 203 Q CA -0.554 55.239 55.803 -0.018 0.000 0.934 203 Q CB 0.932 29.666 28.738 -0.008 0.000 1.200 203 Q HN 0.557 nan 8.270 nan 0.000 0.435 204 L N 2.913 124.116 121.223 -0.033 0.000 2.421 204 L HA 0.234 4.574 4.340 0.001 0.000 0.263 204 L C 0.168 177.022 176.870 -0.025 0.000 1.122 204 L CA -0.926 53.891 54.840 -0.038 0.000 0.804 204 L CB 1.029 43.052 42.059 -0.059 0.000 1.150 204 L HN 0.676 nan 8.230 nan 0.000 0.457 205 Q N 1.333 121.120 119.800 -0.022 0.000 2.296 205 Q HA 0.290 4.630 4.340 0.001 0.000 0.263 205 Q C -2.456 173.536 176.000 -0.013 0.000 1.026 205 Q CA -1.789 54.006 55.803 -0.013 0.000 0.912 205 Q CB -0.022 28.712 28.738 -0.007 0.000 1.198 205 Q HN 0.217 nan 8.270 nan 0.000 0.407 206 P HA -0.044 nan 4.420 nan 0.000 0.264 206 P C -2.099 175.199 177.300 -0.003 0.000 1.179 206 P CA -0.796 62.300 63.100 -0.007 0.000 0.763 206 P CB 0.127 31.824 31.700 -0.005 0.000 0.806 207 P HA 0.212 nan 4.420 nan 0.000 0.248 207 P C 0.064 177.365 177.300 0.001 0.000 1.708 207 P CA -0.239 62.862 63.100 0.002 0.000 1.062 207 P CB 0.449 32.154 31.700 0.007 0.000 1.562 208 R N 0.813 121.308 120.500 -0.009 0.000 2.623 208 R HA 0.290 4.630 4.340 0.001 0.000 0.271 208 R C 0.393 176.676 176.300 -0.029 0.000 1.043 208 R CA 0.142 56.227 56.100 -0.026 0.000 1.083 208 R CB 0.663 30.929 30.300 -0.058 0.000 0.974 208 R HN 0.137 nan 8.270 nan 0.000 0.436 209 R N 1.222 121.704 120.500 -0.029 0.000 2.803 209 R HA 0.367 4.708 4.340 0.001 0.000 0.276 209 R C -0.633 175.657 176.300 -0.015 0.000 0.978 209 R CA -0.646 55.448 56.100 -0.011 0.000 0.939 209 R CB 1.529 31.833 30.300 0.007 0.000 1.179 209 R HN 0.495 nan 8.270 nan 0.000 0.472 210 R N 1.901 122.418 120.500 0.029 0.000 2.732 210 R HA 0.447 4.788 4.340 0.001 0.000 0.278 210 R C -1.264 175.073 176.300 0.060 0.000 0.976 210 R CA -1.080 55.056 56.100 0.061 0.000 0.963 210 R CB 1.491 31.895 30.300 0.174 0.000 1.150 210 R HN 0.273 nan 8.270 nan 0.000 0.478 211 L N 2.302 123.528 121.223 0.006 0.000 2.280 211 L HA 0.300 4.641 4.340 0.001 0.000 0.287 211 L C 0.219 176.940 176.870 -0.247 0.000 1.023 211 L CA -0.107 54.681 54.840 -0.086 0.000 0.819 211 L CB 0.967 42.970 42.059 -0.094 0.000 1.212 211 L HN 0.615 nan 8.230 nan 0.000 0.420 212 H N 1.726 120.559 119.070 -0.394 0.000 2.512 212 H HA 0.313 4.869 4.556 0.001 0.000 0.279 212 H C 0.393 175.375 175.328 -0.577 0.000 0.999 212 H CA 0.543 56.339 56.048 -0.419 0.000 1.283 212 H CB 0.214 29.837 29.762 -0.232 0.000 1.421 212 H HN 0.681 nan 8.280 nan 0.000 0.554 213 S N -2.937 112.481 115.700 -0.469 0.000 2.688 213 S HA 0.001 4.471 4.470 0.001 0.000 0.266 213 S C -0.433 174.111 174.600 -0.093 0.000 1.061 213 S CA -0.916 57.068 58.200 -0.361 0.000 0.844 213 S CB -0.461 62.704 63.200 -0.058 0.000 1.103 213 S HN 0.187 nan 8.310 nan 0.000 0.471 214 W N 0.707 122.199 121.300 0.320 0.000 2.611 214 W HA 0.258 4.919 4.660 0.001 0.000 0.251 214 W C 2.459 179.156 176.519 0.297 0.000 1.265 214 W CA 0.619 58.158 57.345 0.324 0.000 1.295 214 W CB -0.140 29.457 29.460 0.230 0.000 1.129 214 W HN 0.889 nan 8.180 nan 0.000 0.630 215 A N -0.417 122.614 122.820 0.352 0.000 2.067 215 A HA -0.087 4.234 4.320 0.001 0.000 0.217 215 A C 0.949 178.635 177.584 0.170 0.000 1.156 215 A CA 0.828 53.008 52.037 0.239 0.000 0.683 215 A CB -0.516 18.575 19.000 0.151 0.000 0.808 215 A HN 0.074 nan 8.150 nan 0.000 0.455 216 D N 0.222 120.702 120.400 0.133 0.000 2.363 216 D HA 0.099 4.740 4.640 0.001 0.000 0.240 216 D C -0.546 175.808 176.300 0.090 0.000 1.236 216 D CA -0.158 53.870 54.000 0.047 0.000 0.927 216 D CB 0.441 41.218 40.800 -0.038 0.000 1.150 216 D HN 0.091 nan 8.370 nan 0.000 0.458 217 D N 1.955 122.345 120.400 -0.016 0.000 2.522 217 D HA 0.032 4.673 4.640 0.001 0.000 0.218 217 D C 1.064 177.336 176.300 -0.048 0.000 1.149 217 D CA -0.542 53.400 54.000 -0.096 0.000 0.981 217 D CB -0.314 40.416 40.800 -0.117 0.000 1.041 217 D HN 0.467 nan 8.370 nan 0.000 0.518 218 W N 2.807 124.161 121.300 0.090 0.000 2.436 218 W HA -0.046 4.615 4.660 0.001 0.000 0.284 218 W C 0.957 177.546 176.519 0.117 0.000 1.225 218 W CA -0.018 57.403 57.345 0.126 0.000 1.271 218 W CB -0.407 29.225 29.460 0.286 0.000 1.114 218 W HN 0.169 nan 8.180 nan 0.000 0.559 219 K N 1.155 121.216 120.400 -0.565 0.000 2.097 219 K HA -0.099 4.221 4.320 0.001 0.000 0.206 219 K C 2.598 179.125 176.600 -0.120 0.000 1.049 219 K CA 1.982 58.019 56.287 -0.417 0.000 0.933 219 K CB -0.424 31.686 32.500 -0.650 0.000 0.717 219 K HN 0.135 nan 8.250 nan 0.000 0.442 220 A N 1.194 123.943 122.820 -0.117 0.000 1.930 220 A HA -0.108 4.213 4.320 0.001 0.000 0.217 220 A C 2.063 179.652 177.584 0.007 0.000 1.175 220 A CA 1.106 53.112 52.037 -0.052 0.000 0.627 220 A CB -0.484 18.477 19.000 -0.066 0.000 0.815 220 A HN 0.162 nan 8.150 nan 0.000 0.443 221 I N -0.852 119.747 120.570 0.047 0.000 2.179 221 I HA -0.244 3.926 4.170 0.001 0.000 0.242 221 I C 2.283 178.469 176.117 0.115 0.000 1.088 221 I CA 0.921 62.273 61.300 0.086 0.000 1.357 221 I CB -0.366 37.704 38.000 0.118 0.000 1.051 221 I HN 0.225 nan 8.210 nan 0.000 0.409 222 L N 0.560 121.882 121.223 0.166 0.000 1.989 222 L HA -0.272 4.068 4.340 0.001 0.000 0.211 222 L C 2.110 179.045 176.870 0.109 0.000 1.071 222 L CA 1.916 56.859 54.840 0.172 0.000 0.749 222 L CB -0.904 41.307 42.059 0.254 0.000 0.890 222 L HN 0.222 nan 8.230 nan 0.000 0.431 223 D N -0.991 119.453 120.400 0.073 0.000 2.182 223 D HA -0.164 4.476 4.640 0.001 0.000 0.201 223 D C 2.313 178.637 176.300 0.041 0.000 0.986 223 D CA 1.498 55.525 54.000 0.045 0.000 0.847 223 D CB -0.228 40.581 40.800 0.014 0.000 0.942 223 D HN 0.461 nan 8.370 nan 0.000 0.467 224 S N -0.283 115.442 115.700 0.042 0.000 2.507 224 S HA -0.053 4.417 4.470 0.001 0.000 0.235 224 S C 1.511 176.139 174.600 0.046 0.000 0.988 224 S CA 0.547 58.769 58.200 0.037 0.000 0.944 224 S CB 0.104 63.323 63.200 0.032 0.000 0.762 224 S HN 0.017 nan 8.310 nan 0.000 0.526 225 K N 0.792 121.229 120.400 0.062 0.000 2.353 225 K HA 0.293 4.614 4.320 0.001 0.000 0.195 225 K C 0.500 177.137 176.600 0.061 0.000 1.031 225 K CA 0.028 56.355 56.287 0.067 0.000 1.079 225 K CB 0.221 32.774 32.500 0.088 0.000 0.857 225 K HN 0.457 nan 8.250 nan 0.000 0.535 226 R N 1.764 122.298 120.500 0.057 0.000 2.560 226 R HA 0.224 4.565 4.340 0.001 0.000 0.270 226 R C -1.842 174.481 176.300 0.039 0.000 1.074 226 R CA -1.360 54.771 56.100 0.051 0.000 1.140 226 R CB -0.341 29.989 30.300 0.051 0.000 1.073 226 R HN -0.056 nan 8.270 nan 0.000 0.527 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.116 63.100 0.027 0.000 0.800 227 P CB 0.000 31.715 31.700 0.026 0.000 0.726