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 1z4k_1_A 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 0.000 176.326 176.300 0.043 0.000 0.893 34 R CA 0.000 56.121 56.100 0.035 0.000 0.921 34 R CB 0.000 30.318 30.300 0.029 0.000 0.687 35 A N 2.693 125.543 122.820 0.049 0.000 2.511 35 A HA 0.335 4.656 4.320 0.001 0.000 0.242 35 A C -0.082 177.545 177.584 0.071 0.000 1.069 35 A CA -0.172 51.901 52.037 0.059 0.000 0.763 35 A CB 0.221 19.257 19.000 0.060 0.000 1.001 35 A HN 0.279 nan 8.150 nan 0.000 0.498 36 L N 2.125 123.395 121.223 0.079 0.000 2.416 36 L HA 0.369 4.709 4.340 0.001 0.000 0.272 36 L C 0.714 177.651 176.870 0.111 0.000 1.161 36 L CA 0.508 55.404 54.840 0.093 0.000 0.845 36 L CB 0.462 42.581 42.059 0.100 0.000 1.119 36 L HN 0.748 nan 8.230 nan 0.000 0.464 37 R N 3.881 124.456 120.500 0.125 0.000 2.393 37 R HA 0.677 5.017 4.340 0.001 0.000 0.315 37 R C -1.875 174.520 176.300 0.157 0.000 0.952 37 R CA -0.638 55.558 56.100 0.161 0.000 0.842 37 R CB 1.385 31.782 30.300 0.162 0.000 1.163 37 R HN 0.537 nan 8.270 nan 0.000 0.450 38 V N 6.495 126.508 119.914 0.165 0.000 2.444 38 V HA 0.363 4.484 4.120 0.001 0.000 0.294 38 V C -0.197 175.971 176.094 0.122 0.000 1.022 38 V CA -0.828 61.548 62.300 0.128 0.000 0.850 38 V CB 1.765 33.660 31.823 0.121 0.000 0.992 38 V HN 0.657 nan 8.190 nan 0.000 0.426 39 L N 5.279 126.532 121.223 0.050 0.000 2.276 39 L HA 0.580 4.921 4.340 0.001 0.000 0.286 39 L C -0.497 176.349 176.870 -0.040 0.000 1.061 39 L CA -0.594 54.243 54.840 -0.005 0.000 0.807 39 L CB 1.455 43.431 42.059 -0.139 0.000 1.177 39 L HN 0.354 nan 8.230 nan 0.000 0.429 40 V N 3.442 123.347 119.914 -0.016 0.000 2.357 40 V HA 0.206 4.327 4.120 0.001 0.000 0.284 40 V C 0.351 176.408 176.094 -0.062 0.000 1.018 40 V CA -0.702 61.588 62.300 -0.016 0.000 0.841 40 V CB 1.401 33.230 31.823 0.009 0.000 0.991 40 V HN 0.788 nan 8.190 nan 0.000 0.437 41 N N 3.591 122.232 118.700 -0.099 0.000 2.415 41 N HA 0.196 4.937 4.740 0.001 0.000 0.248 41 N C 0.703 176.149 175.510 -0.106 0.000 1.271 41 N CA -0.259 52.719 53.050 -0.120 0.000 0.913 41 N CB 1.233 39.630 38.487 -0.149 0.000 1.129 41 N HN 0.727 nan 8.380 nan 0.000 0.444 42 M N 1.150 120.684 119.600 -0.109 0.000 2.299 42 M HA 0.058 4.539 4.480 0.001 0.000 0.238 42 M C -0.302 175.910 176.300 -0.148 0.000 1.174 42 M CA 0.599 55.817 55.300 -0.137 0.000 1.191 42 M CB -0.053 32.457 32.600 -0.149 0.000 1.207 42 M HN 0.469 nan 8.290 nan 0.000 0.462 43 D N 0.513 120.857 120.400 -0.093 0.000 2.424 43 D HA 0.239 4.880 4.640 0.001 0.000 0.244 43 D C 0.771 177.057 176.300 -0.023 0.000 1.134 43 D CA 1.426 55.408 54.000 -0.030 0.000 0.881 43 D CB 0.830 41.645 40.800 0.025 0.000 1.191 43 D HN 0.804 nan 8.370 nan 0.000 0.445 44 G N 0.826 109.645 108.800 0.031 0.000 2.179 44 G HA2 -0.292 3.668 3.960 0.001 0.000 0.260 44 G HA3 -0.292 3.668 3.960 0.001 0.000 0.260 44 G C 0.789 175.684 174.900 -0.007 0.000 0.977 44 G CA 0.438 45.587 45.100 0.081 0.000 0.641 44 G HN 0.464 nan 8.290 nan 0.000 0.533 45 V N -0.617 119.195 119.914 -0.170 0.000 3.177 45 V HA 0.336 4.457 4.120 0.001 0.000 0.219 45 V C 2.298 178.304 176.094 -0.146 0.000 1.344 45 V CA 1.146 63.121 62.300 -0.541 0.000 1.324 45 V CB -0.096 31.413 31.823 -0.525 0.000 1.165 45 V HN 0.208 nan 8.190 nan 0.000 0.510 46 L N 0.246 121.433 121.223 -0.060 0.000 2.286 46 L HA 0.546 4.887 4.340 0.001 0.000 0.203 46 L C 1.037 177.917 176.870 0.015 0.000 1.068 46 L CA 0.954 55.813 54.840 0.030 0.000 0.811 46 L CB -0.028 42.076 42.059 0.076 0.000 0.989 46 L HN 0.299 nan 8.230 nan 0.000 0.467 47 A N -0.224 122.490 122.820 -0.176 0.000 2.342 47 A HA 0.352 4.672 4.320 0.001 0.000 0.323 47 A C -1.103 176.453 177.584 -0.045 0.000 1.125 47 A CA -0.405 51.492 52.037 -0.233 0.000 0.785 47 A CB 0.981 19.556 19.000 -0.709 0.000 1.221 47 A HN 0.060 nan 8.150 nan 0.000 0.463 48 D N 2.387 122.794 120.400 0.012 0.000 2.517 48 D HA 0.131 4.771 4.640 0.001 0.000 0.220 48 D C 0.540 176.893 176.300 0.089 0.000 1.158 48 D CA -0.308 53.737 54.000 0.074 0.000 0.992 48 D CB -0.466 40.375 40.800 0.069 0.000 1.058 48 D HN 0.404 nan 8.370 nan 0.000 0.516 49 F N 2.663 122.607 119.950 -0.010 0.000 2.146 49 F HA -0.108 4.419 4.527 0.001 0.000 0.298 49 F C 1.885 177.793 175.800 0.180 0.000 1.096 49 F CA 1.238 59.266 58.000 0.048 0.000 1.275 49 F CB 0.331 39.347 39.000 0.027 0.000 1.008 49 F HN 0.230 nan 8.300 nan 0.000 0.480 50 E N 0.291 120.753 120.200 0.435 0.000 2.058 50 E HA -0.174 4.177 4.350 0.001 0.000 0.194 50 E C 2.500 179.278 176.600 0.297 0.000 0.997 50 E CA 1.322 57.948 56.400 0.376 0.000 0.801 50 E CB -1.136 28.738 29.700 0.290 0.000 0.746 50 E HN 0.543 nan 8.360 nan 0.000 0.450 51 G N 0.795 109.711 108.800 0.193 0.000 2.402 51 G HA2 -0.199 3.761 3.960 0.001 0.000 0.216 51 G HA3 -0.199 3.761 3.960 0.001 0.000 0.216 51 G C 1.673 176.628 174.900 0.092 0.000 1.162 51 G CA 0.961 46.138 45.100 0.128 0.000 0.777 51 G HN 0.394 nan 8.290 nan 0.000 0.539 52 G N 0.445 109.280 108.800 0.057 0.000 2.402 52 G HA2 -0.155 3.805 3.960 0.001 0.000 0.216 52 G HA3 -0.155 3.805 3.960 0.001 0.000 0.216 52 G C 1.606 176.597 174.900 0.152 0.000 1.162 52 G CA 0.924 46.014 45.100 -0.017 0.000 0.777 52 G HN 0.370 nan 8.290 nan 0.000 0.539 53 F N 1.043 121.078 119.950 0.141 0.000 2.075 53 F HA -0.034 4.494 4.527 0.001 0.000 0.297 53 F C 2.249 178.135 175.800 0.145 0.000 1.113 53 F CA 1.398 59.499 58.000 0.168 0.000 1.218 53 F CB -0.426 38.586 39.000 0.021 0.000 0.984 53 F HN 0.106 nan 8.300 nan 0.000 0.472 54 L N 1.203 122.435 121.223 0.015 0.000 2.012 54 L HA -0.166 4.175 4.340 0.001 0.000 0.210 54 L C 2.672 179.461 176.870 -0.135 0.000 1.073 54 L CA 2.146 56.940 54.840 -0.077 0.000 0.748 54 L CB -1.091 41.032 42.059 0.107 0.000 0.891 54 L HN 0.278 nan 8.230 nan 0.000 0.431 55 R N -0.498 119.956 120.500 -0.076 0.000 2.083 55 R HA -0.193 4.148 4.340 0.001 0.000 0.237 55 R C 2.297 178.534 176.300 -0.105 0.000 1.137 55 R CA 1.933 57.983 56.100 -0.084 0.000 0.951 55 R CB -0.152 30.119 30.300 -0.048 0.000 0.851 55 R HN 0.348 nan 8.270 nan 0.000 0.434 56 K N -0.704 119.637 120.400 -0.097 0.000 2.167 56 K HA -0.103 4.217 4.320 0.001 0.000 0.203 56 K C 1.866 178.359 176.600 -0.178 0.000 1.052 56 K CA 1.072 57.297 56.287 -0.104 0.000 0.956 56 K CB -0.164 32.337 32.500 0.001 0.000 0.735 56 K HN 0.138 nan 8.250 nan 0.000 0.451 57 F N 2.205 121.892 119.950 -0.438 0.000 2.102 57 F HA -0.189 4.338 4.527 0.001 0.000 0.298 57 F C 2.150 177.868 175.800 -0.137 0.000 1.105 57 F CA 1.490 59.269 58.000 -0.369 0.000 1.239 57 F CB 0.086 38.621 39.000 -0.776 0.000 0.991 57 F HN -0.151 nan 8.300 nan 0.000 0.474 58 R N 0.055 120.537 120.500 -0.030 0.000 2.096 58 R HA -0.111 4.230 4.340 0.001 0.000 0.235 58 R C 2.400 178.606 176.300 -0.156 0.000 1.127 58 R CA 1.086 57.138 56.100 -0.080 0.000 0.968 58 R CB -0.767 29.425 30.300 -0.181 0.000 0.861 58 R HN 0.413 nan 8.270 nan 0.000 0.440 59 A N 1.051 123.764 122.820 -0.179 0.000 1.898 59 A HA -0.166 4.154 4.320 0.001 0.000 0.216 59 A C 2.119 179.542 177.584 -0.268 0.000 1.181 59 A CA 1.300 53.229 52.037 -0.180 0.000 0.620 59 A CB -0.320 18.589 19.000 -0.152 0.000 0.819 59 A HN 0.218 nan 8.150 nan 0.000 0.442 60 R N -2.251 118.000 120.500 -0.414 0.000 2.127 60 R HA 0.065 4.405 4.340 0.001 0.000 0.217 60 R C -0.514 175.262 176.300 -0.873 0.000 1.074 60 R CA 0.774 56.463 56.100 -0.685 0.000 0.991 60 R CB -0.007 29.739 30.300 -0.923 0.000 0.895 60 R HN 0.365 nan 8.270 nan 0.000 0.450 61 F N 1.069 120.755 119.950 -0.440 0.000 2.542 61 F HA 0.395 4.922 4.527 0.001 0.000 0.323 61 F C -1.821 173.814 175.800 -0.276 0.000 1.411 61 F CA -2.560 55.170 58.000 -0.450 0.000 1.124 61 F CB 1.840 40.339 39.000 -0.835 0.000 1.331 61 F HN -0.022 nan 8.300 nan 0.000 0.560 62 P HA -0.098 nan 4.420 nan 0.000 0.226 62 P C 0.416 177.765 177.300 0.082 0.000 1.153 62 P CA 1.256 64.363 63.100 0.012 0.000 0.777 62 P CB 0.444 32.130 31.700 -0.023 0.000 0.794 63 D N -1.134 119.315 120.400 0.081 0.000 2.339 63 D HA 0.049 4.690 4.640 0.001 0.000 0.217 63 D C 0.785 177.158 176.300 0.123 0.000 1.050 63 D CA 0.478 54.533 54.000 0.092 0.000 0.856 63 D CB 0.203 41.042 40.800 0.065 0.000 0.922 63 D HN 0.229 nan 8.370 nan 0.000 0.518 64 Q N 1.215 121.118 119.800 0.172 0.000 2.214 64 Q HA 0.363 4.704 4.340 0.001 0.000 0.251 64 Q C -2.128 174.075 176.000 0.338 0.000 0.936 64 Q CA -1.776 54.164 55.803 0.228 0.000 0.894 64 Q CB 1.263 30.148 28.738 0.244 0.000 1.252 64 Q HN 0.073 nan 8.270 nan 0.000 0.448 65 P HA 0.326 nan 4.420 nan 0.000 0.274 65 P C -0.920 176.584 177.300 0.341 0.000 1.246 65 P CA -0.160 63.036 63.100 0.159 0.000 0.795 65 P CB 0.496 32.200 31.700 0.005 0.000 1.006 66 F N -1.456 118.584 119.950 0.151 0.000 2.692 66 F HA 0.684 5.212 4.527 0.001 0.000 0.320 66 F C -1.049 174.705 175.800 -0.077 0.000 1.123 66 F CA -1.573 56.498 58.000 0.118 0.000 0.961 66 F CB 0.806 40.004 39.000 0.330 0.000 1.383 66 F HN 0.011 nan 8.300 nan 0.000 0.483 67 I N 2.390 123.052 120.570 0.153 0.000 2.354 67 I HA 0.543 4.713 4.170 0.001 0.000 0.286 67 I C 0.199 176.543 176.117 0.379 0.000 1.007 67 I CA -1.042 60.298 61.300 0.067 0.000 1.167 67 I CB 1.260 39.189 38.000 -0.117 0.000 1.320 67 I HN 0.926 nan 8.210 nan 0.000 0.458 68 A N 6.516 129.524 122.820 0.313 0.000 2.483 68 A HA 0.230 4.550 4.320 0.001 0.000 0.238 68 A C 1.296 179.020 177.584 0.233 0.000 1.070 68 A CA -0.115 52.127 52.037 0.341 0.000 0.770 68 A CB 0.343 19.494 19.000 0.252 0.000 1.008 68 A HN 0.891 nan 8.150 nan 0.000 0.497 69 L N 0.764 122.118 121.223 0.219 0.000 2.079 69 L HA -0.218 4.122 4.340 0.001 0.000 0.210 69 L C 2.191 179.150 176.870 0.149 0.000 1.081 69 L CA 1.780 56.731 54.840 0.184 0.000 0.752 69 L CB -0.624 41.530 42.059 0.158 0.000 0.896 69 L HN 0.766 nan 8.230 nan 0.000 0.433 70 E N 0.041 120.321 120.200 0.134 0.000 2.209 70 E HA -0.186 4.165 4.350 0.001 0.000 0.196 70 E C 1.393 178.063 176.600 0.115 0.000 0.993 70 E CA 1.026 57.499 56.400 0.122 0.000 0.819 70 E CB -0.222 29.539 29.700 0.102 0.000 0.745 70 E HN 0.437 nan 8.360 nan 0.000 0.477 71 D N -0.169 120.289 120.400 0.098 0.000 2.349 71 D HA 0.015 4.655 4.640 0.001 0.000 0.214 71 D C 0.126 176.467 176.300 0.069 0.000 1.063 71 D CA 0.029 54.064 54.000 0.057 0.000 0.847 71 D CB 0.252 41.066 40.800 0.023 0.000 0.933 71 D HN -0.045 nan 8.370 nan 0.000 0.513 72 R N 1.754 122.324 120.500 0.118 0.000 2.489 72 R HA 0.214 4.554 4.340 0.001 0.000 0.287 72 R C 0.374 176.757 176.300 0.137 0.000 1.053 72 R CA 0.211 56.393 56.100 0.138 0.000 1.036 72 R CB 0.684 31.095 30.300 0.184 0.000 0.966 72 R HN -0.064 nan 8.270 nan 0.000 0.432 73 R N 0.561 121.133 120.500 0.120 0.000 2.604 73 R HA 0.462 4.802 4.340 0.001 0.000 0.281 73 R C -0.359 176.012 176.300 0.118 0.000 1.020 73 R CA -0.556 55.617 56.100 0.122 0.000 0.899 73 R CB 2.156 32.500 30.300 0.073 0.000 1.205 73 R HN 0.864 nan 8.270 nan 0.000 0.450 74 G N 1.699 110.577 108.800 0.130 0.000 2.879 74 G HA2 -0.273 3.687 3.960 0.001 0.000 0.686 74 G HA3 -0.273 3.687 3.960 0.001 0.000 0.686 74 G C 0.074 174.966 174.900 -0.013 0.000 1.115 74 G CA -0.228 44.928 45.100 0.093 0.000 0.770 74 G HN 0.521 nan 8.290 nan 0.000 0.601 75 F N 1.353 121.089 119.950 -0.357 0.000 2.126 75 F HA 0.130 4.657 4.527 0.000 0.000 0.299 75 F C 1.646 177.030 175.800 -0.693 0.000 1.096 75 F CA 1.448 58.937 58.000 -0.852 0.000 1.255 75 F CB -0.066 38.315 39.000 -1.032 0.000 0.997 75 F HN 0.506 nan 8.300 nan 0.000 0.479 76 W N 0.741 121.904 121.300 -0.228 0.000 2.481 76 W HA 0.348 5.008 4.660 0.000 0.000 0.320 76 W C 1.063 177.481 176.519 -0.168 0.000 1.209 76 W CA -0.772 56.414 57.345 -0.264 0.000 1.400 76 W CB 0.429 29.864 29.460 -0.042 0.000 1.361 76 W HN -0.295 nan 8.180 nan 0.000 0.456 77 V N 2.367 122.255 119.914 -0.043 0.000 2.282 77 V HA -0.396 3.724 4.120 0.001 0.000 0.249 77 V C 2.360 178.587 176.094 0.222 0.000 1.057 77 V CA 2.691 65.010 62.300 0.032 0.000 1.032 77 V CB -0.940 30.747 31.823 -0.227 0.000 0.645 77 V HN 0.785 nan 8.190 nan 0.000 0.447 78 S N -0.314 115.567 115.700 0.302 0.000 2.382 78 S HA -0.262 4.208 4.470 0.001 0.000 0.228 78 S C 1.809 176.538 174.600 0.215 0.000 1.027 78 S CA 1.747 60.105 58.200 0.264 0.000 0.991 78 S CB -0.529 62.838 63.200 0.279 0.000 0.823 78 S HN 0.725 nan 8.310 nan 0.000 0.469 79 E N 0.973 121.299 120.200 0.210 0.000 2.077 79 E HA -0.209 4.141 4.350 0.001 0.000 0.193 79 E C 2.382 179.070 176.600 0.146 0.000 0.989 79 E CA 1.350 57.846 56.400 0.161 0.000 0.800 79 E CB -0.239 29.574 29.700 0.189 0.000 0.746 79 E HN 0.710 nan 8.360 nan 0.000 0.452 80 Q N -0.301 119.600 119.800 0.168 0.000 2.167 80 Q HA -0.166 4.175 4.340 0.001 0.000 0.202 80 Q C 1.631 177.659 176.000 0.048 0.000 0.970 80 Q CA 1.119 56.982 55.803 0.100 0.000 0.855 80 Q CB 0.026 28.816 28.738 0.088 0.000 0.911 80 Q HN 0.380 nan 8.270 nan 0.000 0.438 81 Y N -0.907 119.406 120.300 0.023 0.000 2.293 81 Y HA -0.082 4.469 4.550 0.001 0.000 0.291 81 Y C 2.290 178.196 175.900 0.009 0.000 1.137 81 Y CA 1.095 59.195 58.100 -0.000 0.000 1.202 81 Y CB -0.227 38.214 38.460 -0.032 0.000 0.990 81 Y HN 0.264 nan 8.280 nan 0.000 0.537 82 G N -0.494 108.395 108.800 0.148 0.000 2.408 82 G HA2 -0.256 3.705 3.960 0.001 0.000 0.217 82 G HA3 -0.256 3.705 3.960 0.001 0.000 0.217 82 G C 1.655 176.581 174.900 0.044 0.000 1.150 82 G CA 0.604 45.754 45.100 0.084 0.000 0.776 82 G HN 0.243 nan 8.290 nan 0.000 0.542 83 R N -0.468 120.052 120.500 0.033 0.000 2.148 83 R HA 0.055 4.395 4.340 0.001 0.000 0.227 83 R C 2.364 178.655 176.300 -0.015 0.000 1.103 83 R CA 0.990 57.095 56.100 0.009 0.000 0.983 83 R CB -0.213 30.092 30.300 0.009 0.000 0.874 83 R HN 0.427 nan 8.270 nan 0.000 0.451 84 L N -0.076 121.126 121.223 -0.036 0.000 2.209 84 L HA 0.125 4.465 4.340 0.001 0.000 0.207 84 L C -0.167 176.685 176.870 -0.031 0.000 1.094 84 L CA 1.027 55.825 54.840 -0.069 0.000 0.790 84 L CB 0.211 42.168 42.059 -0.171 0.000 0.932 84 L HN 0.017 nan 8.230 nan 0.000 0.447 85 R N -2.435 118.067 120.500 0.003 0.000 2.709 85 R HA 0.493 4.834 4.340 0.001 0.000 0.270 85 R C -2.901 173.415 176.300 0.026 0.000 1.038 85 R CA -1.675 54.434 56.100 0.015 0.000 0.872 85 R CB -0.590 29.722 30.300 0.019 0.000 1.259 85 R HN -0.319 nan 8.270 nan 0.000 0.473 86 P HA 0.069 nan 4.420 nan 0.000 0.266 86 P C 0.700 178.007 177.300 0.013 0.000 1.195 86 P CA 1.444 64.553 63.100 0.015 0.000 0.768 86 P CB 0.706 32.411 31.700 0.009 0.000 0.838 87 G N 1.371 110.175 108.800 0.007 0.000 2.245 87 G HA2 -0.331 3.630 3.960 0.001 0.000 0.264 87 G HA3 -0.331 3.630 3.960 0.001 0.000 0.264 87 G C 0.763 175.654 174.900 -0.015 0.000 0.985 87 G CA 0.319 45.413 45.100 -0.010 0.000 0.625 87 G HN 0.502 nan 8.290 nan 0.000 0.536 88 L N 1.436 122.678 121.223 0.033 0.000 2.156 88 L HA 0.233 4.574 4.340 0.001 0.000 0.208 88 L C 2.868 179.797 176.870 0.098 0.000 1.095 88 L CA 2.574 57.472 54.840 0.096 0.000 0.770 88 L CB -0.689 41.488 42.059 0.198 0.000 0.914 88 L HN 0.430 nan 8.230 nan 0.000 0.439 89 S N -0.430 115.316 115.700 0.077 0.000 2.359 89 S HA -0.262 4.208 4.470 0.001 0.000 0.223 89 S C 1.902 176.478 174.600 -0.041 0.000 1.039 89 S CA 1.899 60.127 58.200 0.047 0.000 1.042 89 S CB -0.096 63.131 63.200 0.046 0.000 0.915 89 S HN 0.527 nan 8.310 nan 0.000 0.439 90 E N 0.918 121.089 120.200 -0.048 0.000 2.077 90 E HA -0.047 4.303 4.350 0.001 0.000 0.193 90 E C 2.256 178.782 176.600 -0.125 0.000 0.989 90 E CA 1.164 57.514 56.400 -0.083 0.000 0.800 90 E CB -0.111 29.557 29.700 -0.053 0.000 0.746 90 E HN 0.540 nan 8.360 nan 0.000 0.452 91 K N 0.296 120.610 120.400 -0.144 0.000 2.057 91 K HA -0.082 4.238 4.320 0.001 0.000 0.207 91 K C 2.193 178.766 176.600 -0.045 0.000 1.049 91 K CA 1.099 57.240 56.287 -0.244 0.000 0.931 91 K CB -0.196 31.874 32.500 -0.718 0.000 0.714 91 K HN 0.114 nan 8.250 nan 0.000 0.440 92 A N 1.675 124.474 122.820 -0.034 0.000 1.883 92 A HA -0.176 4.144 4.320 0.001 0.000 0.217 92 A C 2.141 179.255 177.584 -0.783 0.000 1.186 92 A CA 1.428 53.381 52.037 -0.140 0.000 0.624 92 A CB -0.675 18.108 19.000 -0.362 0.000 0.822 92 A HN 0.188 nan 8.150 nan 0.000 0.444 93 I N 0.800 120.847 120.570 -0.873 0.000 2.264 93 I HA -0.274 3.896 4.170 0.001 0.000 0.248 93 I C 2.823 178.372 176.117 -0.947 0.000 1.111 93 I CA 1.595 62.134 61.300 -1.268 0.000 1.382 93 I CB -0.239 37.484 38.000 -0.460 0.000 1.060 93 I HN 0.535 nan 8.210 nan 0.000 0.418 94 S N 1.015 116.456 115.700 -0.430 0.000 2.442 94 S HA -0.131 4.340 4.470 0.001 0.000 0.236 94 S C 1.971 176.456 174.600 -0.192 0.000 1.007 94 S CA 0.698 58.778 58.200 -0.200 0.000 0.965 94 S CB -0.410 62.785 63.200 -0.009 0.000 0.773 94 S HN 0.295 nan 8.310 nan 0.000 0.504 95 I N 1.422 121.838 120.570 -0.257 0.000 2.163 95 I HA -0.062 4.108 4.170 0.001 0.000 0.240 95 I C 2.540 178.385 176.117 -0.455 0.000 1.081 95 I CA 1.145 62.305 61.300 -0.232 0.000 1.353 95 I CB -1.848 36.098 38.000 -0.090 0.000 1.054 95 I HN 0.715 nan 8.210 nan 0.000 0.407 96 W N 1.558 122.518 121.300 -0.566 0.000 2.770 96 W HA 0.120 4.780 4.660 0.000 0.000 0.256 96 W C 1.679 178.175 176.519 -0.039 0.000 1.291 96 W CA -0.026 56.818 57.345 -0.836 0.000 1.396 96 W CB -1.332 27.713 29.460 -0.691 0.000 1.114 96 W HN 0.071 nan 8.180 nan 0.000 0.637 97 E N 0.987 121.237 120.200 0.083 0.000 2.435 97 E HA 0.009 4.360 4.350 0.001 0.000 0.195 97 E C 0.409 177.198 176.600 0.316 0.000 1.029 97 E CA 0.336 56.894 56.400 0.264 0.000 0.865 97 E CB 0.046 29.816 29.700 0.117 0.000 0.833 97 E HN 0.072 nan 8.360 nan 0.000 0.510 98 S N 1.396 117.195 115.700 0.164 0.000 2.580 98 S HA 0.080 4.551 4.470 0.001 0.000 0.274 98 S C 0.200 174.785 174.600 -0.024 0.000 1.329 98 S CA -0.430 57.820 58.200 0.085 0.000 1.036 98 S CB 1.212 64.422 63.200 0.017 0.000 0.919 98 S HN 0.105 nan 8.310 nan 0.000 0.515 99 K N 1.674 121.797 120.400 -0.461 0.000 2.485 99 K HA -0.058 4.263 4.320 0.001 0.000 0.277 99 K C 0.231 176.751 176.600 -0.134 0.000 0.990 99 K CA 0.316 56.181 56.287 -0.703 0.000 0.994 99 K CB 0.038 32.098 32.500 -0.734 0.000 0.906 99 K HN 0.628 nan 8.250 nan 0.000 0.488 100 N N 1.622 120.341 118.700 0.031 0.000 2.936 100 N HA -0.267 4.474 4.740 0.001 0.000 0.236 100 N C 0.523 176.164 175.510 0.217 0.000 0.930 100 N CA 1.277 54.447 53.050 0.199 0.000 0.966 100 N CB -1.371 37.204 38.487 0.146 0.000 1.090 100 N HN 0.608 nan 8.380 nan 0.000 0.592 101 F N 0.792 120.794 119.950 0.086 0.000 2.051 101 F HA -0.029 4.498 4.527 0.001 0.000 0.296 101 F C 2.080 177.844 175.800 -0.059 0.000 1.122 101 F CA 1.726 59.704 58.000 -0.037 0.000 1.201 101 F CB -0.560 38.356 39.000 -0.141 0.000 0.978 101 F HN 0.027 nan 8.300 nan 0.000 0.472 102 F N -1.019 119.027 119.950 0.161 0.000 2.186 102 F HA -0.112 4.415 4.527 0.001 0.000 0.299 102 F C 2.248 178.084 175.800 0.060 0.000 1.090 102 F CA 1.298 59.318 58.000 0.032 0.000 1.307 102 F CB -1.118 38.022 39.000 0.233 0.000 1.019 102 F HN 0.050 nan 8.300 nan 0.000 0.489 103 F N 1.350 121.456 119.950 0.260 0.000 2.171 103 F HA -0.141 4.387 4.527 0.001 0.000 0.300 103 F C 2.002 177.982 175.800 0.301 0.000 1.090 103 F CA 1.600 59.780 58.000 0.299 0.000 1.293 103 F CB -0.438 38.688 39.000 0.210 0.000 1.013 103 F HN -0.012 nan 8.300 nan 0.000 0.486 104 E N 0.420 120.641 120.200 0.035 0.000 2.489 104 E HA 0.063 4.414 4.350 0.001 0.000 0.193 104 E C 0.362 176.911 176.600 -0.085 0.000 1.057 104 E CA -0.236 56.124 56.400 -0.065 0.000 0.866 104 E CB -0.020 29.678 29.700 -0.003 0.000 0.916 104 E HN 0.322 nan 8.360 nan 0.000 0.500 105 L N 2.485 123.641 121.223 -0.112 0.000 2.525 105 L HA -0.008 4.333 4.340 0.001 0.000 0.278 105 L C 0.830 177.806 176.870 0.177 0.000 1.218 105 L CA 0.241 55.017 54.840 -0.106 0.000 0.878 105 L CB 0.235 42.133 42.059 -0.267 0.000 1.127 105 L HN 0.017 nan 8.230 nan 0.000 0.492 106 E N 3.919 124.159 120.200 0.067 0.000 2.331 106 E HA 0.246 4.596 4.350 0.001 0.000 0.272 106 E C -2.182 174.480 176.600 0.103 0.000 1.036 106 E CA -1.891 54.552 56.400 0.072 0.000 0.864 106 E CB 0.693 30.402 29.700 0.015 0.000 1.035 106 E HN 0.280 nan 8.360 nan 0.000 0.408 107 P HA 0.061 nan 4.420 nan 0.000 0.269 107 P C 0.008 177.311 177.300 0.005 0.000 1.209 107 P CA -0.021 63.069 63.100 -0.017 0.000 0.776 107 P CB 0.476 31.904 31.700 -0.454 0.000 0.876 108 L N 4.326 125.592 121.223 0.072 0.000 2.467 108 L HA 0.199 4.540 4.340 0.001 0.000 0.270 108 L C -1.783 175.158 176.870 0.118 0.000 1.205 108 L CA -1.741 53.178 54.840 0.132 0.000 0.828 108 L CB -0.488 41.717 42.059 0.242 0.000 1.101 108 L HN 0.251 nan 8.230 nan 0.000 0.479 109 P HA 0.045 nan 4.420 nan 0.000 0.264 109 P C 0.671 178.077 177.300 0.177 0.000 1.193 109 P CA 0.724 63.894 63.100 0.117 0.000 0.763 109 P CB 0.709 32.482 31.700 0.121 0.000 0.810 110 G N 2.645 111.494 108.800 0.081 0.000 2.212 110 G HA2 -0.362 3.598 3.960 0.001 0.000 0.266 110 G HA3 -0.362 3.598 3.960 0.001 0.000 0.266 110 G C 1.166 175.981 174.900 -0.142 0.000 0.978 110 G CA 0.526 45.674 45.100 0.080 0.000 0.632 110 G HN 0.672 nan 8.290 nan 0.000 0.537 111 A N -0.217 122.447 122.820 -0.260 0.000 1.872 111 A HA 0.339 4.659 4.320 0.001 0.000 0.214 111 A C 2.581 179.797 177.584 -0.614 0.000 1.187 111 A CA 2.584 54.149 52.037 -0.785 0.000 0.614 111 A CB -0.521 18.290 19.000 -0.315 0.000 0.826 111 A HN 1.050 nan 8.150 nan 0.000 0.442 112 V N 0.366 120.049 119.914 -0.385 0.000 2.307 112 V HA -0.267 3.854 4.120 0.001 0.000 0.245 112 V C 2.568 178.487 176.094 -0.291 0.000 1.045 112 V CA 2.298 64.361 62.300 -0.394 0.000 1.024 112 V CB -0.776 30.684 31.823 -0.605 0.000 0.651 112 V HN 0.824 nan 8.190 nan 0.000 0.449 113 E N 0.633 120.682 120.200 -0.252 0.000 2.077 113 E HA -0.240 4.110 4.350 0.001 0.000 0.193 113 E C 2.162 178.662 176.600 -0.166 0.000 0.989 113 E CA 1.546 57.854 56.400 -0.154 0.000 0.800 113 E CB -0.234 29.423 29.700 -0.071 0.000 0.746 113 E HN 0.548 nan 8.360 nan 0.000 0.452 114 A N 0.591 123.210 122.820 -0.335 0.000 1.898 114 A HA -0.088 4.233 4.320 0.001 0.000 0.216 114 A C 2.406 179.537 177.584 -0.755 0.000 1.181 114 A CA 1.332 53.050 52.037 -0.531 0.000 0.620 114 A CB -0.549 17.917 19.000 -0.891 0.000 0.819 114 A HN 0.233 nan 8.150 nan 0.000 0.442 115 V N 0.059 119.544 119.914 -0.715 0.000 2.427 115 V HA -0.230 3.890 4.120 0.001 0.000 0.248 115 V C 2.428 178.348 176.094 -0.289 0.000 1.051 115 V CA 2.217 64.193 62.300 -0.540 0.000 1.048 115 V CB -0.620 30.898 31.823 -0.509 0.000 0.666 115 V HN 0.525 nan 8.190 nan 0.000 0.456 116 K N -0.051 120.254 120.400 -0.158 0.000 2.032 116 K HA -0.259 4.062 4.320 0.001 0.000 0.209 116 K C 2.244 178.830 176.600 -0.024 0.000 1.048 116 K CA 1.993 58.236 56.287 -0.072 0.000 0.927 116 K CB -0.194 32.276 32.500 -0.051 0.000 0.712 116 K HN 0.539 nan 8.250 nan 0.000 0.441 117 E N 0.911 121.106 120.200 -0.008 0.000 2.051 117 E HA -0.230 4.120 4.350 0.001 0.000 0.192 117 E C 2.086 178.786 176.600 0.167 0.000 0.991 117 E CA 1.182 57.659 56.400 0.128 0.000 0.799 117 E CB -0.012 29.861 29.700 0.287 0.000 0.748 117 E HN 0.222 nan 8.360 nan 0.000 0.449 118 M N 0.127 119.740 119.600 0.022 0.000 2.117 118 M HA -0.169 4.311 4.480 0.001 0.000 0.262 118 M C 2.193 178.538 176.300 0.075 0.000 1.065 118 M CA 1.871 57.202 55.300 0.051 0.000 1.114 118 M CB -0.093 32.332 32.600 -0.292 0.000 1.361 118 M HN 0.241 nan 8.290 nan 0.000 0.408 119 A N -0.298 122.542 122.820 0.033 0.000 1.969 119 A HA -0.130 4.191 4.320 0.001 0.000 0.218 119 A C 2.122 179.747 177.584 0.069 0.000 1.169 119 A CA 1.824 53.900 52.037 0.066 0.000 0.635 119 A CB -0.905 18.203 19.000 0.180 0.000 0.810 119 A HN 0.715 nan 8.150 nan 0.000 0.445 120 S N -0.503 115.245 115.700 0.079 0.000 2.515 120 S HA 0.165 4.636 4.470 0.001 0.000 0.231 120 S C 0.628 175.274 174.600 0.078 0.000 0.987 120 S CA -0.205 58.039 58.200 0.073 0.000 0.936 120 S CB -0.731 62.512 63.200 0.071 0.000 0.766 120 S HN 0.377 nan 8.310 nan 0.000 0.528 121 L N 2.421 123.705 121.223 0.102 0.000 2.456 121 L HA 0.207 4.548 4.340 0.001 0.000 0.272 121 L C 0.624 177.539 176.870 0.075 0.000 1.189 121 L CA -0.559 54.344 54.840 0.104 0.000 0.846 121 L CB 0.310 42.457 42.059 0.148 0.000 1.111 121 L HN 0.248 nan 8.230 nan 0.000 0.475 122 Q N 2.809 122.646 119.800 0.062 0.000 2.395 122 Q HA -0.004 4.336 4.340 0.001 0.000 0.271 122 Q C 0.278 176.310 176.000 0.054 0.000 1.026 122 Q CA 0.182 56.015 55.803 0.049 0.000 0.900 122 Q CB 0.263 29.026 28.738 0.041 0.000 1.266 122 Q HN 0.548 nan 8.270 nan 0.000 0.430 123 N N 0.472 119.200 118.700 0.046 0.000 2.735 123 N HA -0.146 4.594 4.740 0.001 0.000 0.248 123 N C -1.099 174.449 175.510 0.063 0.000 1.083 123 N CA 1.118 54.198 53.050 0.050 0.000 0.703 123 N CB -1.140 37.376 38.487 0.048 0.000 1.005 123 N HN 0.464 nan 8.380 nan 0.000 0.550 124 T N 0.585 115.176 114.554 0.062 0.000 3.031 124 T HA 0.239 4.590 4.350 0.001 0.000 0.305 124 T C -0.961 173.765 174.700 0.043 0.000 0.985 124 T CA -0.706 61.439 62.100 0.074 0.000 1.008 124 T CB 1.944 70.873 68.868 0.101 0.000 1.005 124 T HN -0.084 nan 8.240 nan 0.000 0.444 125 D N 2.429 122.858 120.400 0.048 0.000 2.256 125 D HA 0.510 5.151 4.640 0.001 0.000 0.240 125 D C -0.465 175.823 176.300 -0.019 0.000 1.062 125 D CA -0.286 53.705 54.000 -0.015 0.000 0.832 125 D CB 2.176 43.022 40.800 0.077 0.000 1.135 125 D HN 0.210 nan 8.370 nan 0.000 0.484 126 V N 3.107 122.903 119.914 -0.196 0.000 2.495 126 V HA 0.477 4.597 4.120 0.001 0.000 0.298 126 V C -0.521 175.300 176.094 -0.454 0.000 1.031 126 V CA -0.686 61.524 62.300 -0.149 0.000 0.871 126 V CB 1.041 32.825 31.823 -0.066 0.000 0.988 126 V HN 0.336 nan 8.190 nan 0.000 0.432 127 F N 3.754 123.634 119.950 -0.116 0.000 2.546 127 F HA 0.617 5.144 4.527 0.001 0.000 0.320 127 F C 0.151 175.880 175.800 -0.118 0.000 1.076 127 F CA -0.735 57.172 58.000 -0.154 0.000 0.928 127 F CB 1.851 40.782 39.000 -0.116 0.000 1.189 127 F HN 0.240 nan 8.300 nan 0.000 0.465 128 I N 2.868 123.459 120.570 0.035 0.000 2.304 128 I HA 0.207 4.377 4.170 0.001 0.000 0.291 128 I C -0.773 175.341 176.117 -0.005 0.000 1.018 128 I CA -0.322 60.976 61.300 -0.004 0.000 1.260 128 I CB 0.894 38.880 38.000 -0.024 0.000 1.390 128 I HN 0.478 nan 8.210 nan 0.000 0.475 129 C N 5.981 125.259 119.300 -0.036 0.000 2.293 129 C HA 0.705 5.166 4.460 0.001 0.000 0.323 129 C C 0.138 175.075 174.990 -0.089 0.000 1.240 129 C CA 0.018 58.998 59.018 -0.063 0.000 1.497 129 C CB 0.305 27.985 27.740 -0.098 0.000 2.171 129 C HN 0.853 nan 8.230 nan 0.000 0.465 130 T N 3.832 118.345 114.554 -0.069 0.000 2.916 130 T HA 0.616 4.967 4.350 0.001 0.000 0.305 130 T C -0.741 173.931 174.700 -0.045 0.000 1.119 130 T CA -0.160 61.898 62.100 -0.070 0.000 1.008 130 T CB 1.526 70.350 68.868 -0.073 0.000 1.129 130 T HN 0.654 nan 8.240 nan 0.000 0.480 131 S N 4.738 120.413 115.700 -0.041 0.000 2.489 131 S HA 0.671 5.141 4.470 0.001 0.000 0.291 131 S C -2.449 172.145 174.600 -0.010 0.000 1.151 131 S CA -0.997 57.198 58.200 -0.009 0.000 1.082 131 S CB 1.418 64.625 63.200 0.011 0.000 1.019 131 S HN 0.691 nan 8.310 nan 0.000 0.492 132 P HA 0.314 nan 4.420 nan 0.000 0.277 132 P C -0.020 177.324 177.300 0.073 0.000 1.240 132 P CA -0.680 62.424 63.100 0.008 0.000 0.798 132 P CB 0.319 32.056 31.700 0.062 0.000 0.979 133 I N -1.056 119.575 120.570 0.102 0.000 3.327 133 I HA 0.122 4.293 4.170 0.001 0.000 0.280 133 I C 1.352 177.599 176.117 0.217 0.000 1.207 133 I CA -0.401 61.030 61.300 0.218 0.000 1.280 133 I CB 0.140 38.372 38.000 0.386 0.000 1.417 133 I HN 0.238 nan 8.210 nan 0.000 0.639 134 K N 0.648 121.179 120.400 0.219 0.000 2.155 134 K HA 0.096 4.416 4.320 0.001 0.000 0.203 134 K C 0.779 177.511 176.600 0.221 0.000 1.052 134 K CA 0.996 57.403 56.287 0.201 0.000 0.948 134 K CB -0.034 32.554 32.500 0.146 0.000 0.728 134 K HN 0.539 nan 8.250 nan 0.000 0.448 135 M N 1.697 121.395 119.600 0.163 0.000 2.143 135 M HA 0.067 4.547 4.480 0.001 0.000 0.348 135 M C -0.308 176.005 176.300 0.022 0.000 1.375 135 M CA -0.031 55.267 55.300 -0.003 0.000 1.124 135 M CB 0.223 32.842 32.600 0.031 0.000 1.669 135 M HN 0.078 nan 8.290 nan 0.000 0.469 136 F N 2.332 122.304 119.950 0.037 0.000 2.653 136 F HA 0.315 4.843 4.527 0.001 0.000 0.304 136 F C 1.348 177.132 175.800 -0.026 0.000 1.092 136 F CA -0.508 57.509 58.000 0.028 0.000 1.279 136 F CB -0.408 38.605 39.000 0.022 0.000 1.044 136 F HN 0.417 nan 8.300 nan 0.000 0.564 137 K N 1.241 121.438 120.400 -0.339 0.000 2.032 137 K HA -0.167 4.154 4.320 0.001 0.000 0.209 137 K C 1.023 177.440 176.600 -0.305 0.000 1.048 137 K CA 2.367 58.381 56.287 -0.455 0.000 0.927 137 K CB -0.583 31.385 32.500 -0.887 0.000 0.712 137 K HN 0.471 nan 8.250 nan 0.000 0.441 138 Y N -2.015 118.411 120.300 0.211 0.000 2.581 138 Y HA 0.153 4.704 4.550 0.001 0.000 0.271 138 Y C 2.438 178.540 175.900 0.335 0.000 1.100 138 Y CA -0.062 58.222 58.100 0.306 0.000 1.281 138 Y CB -0.937 37.726 38.460 0.339 0.000 1.237 138 Y HN 0.217 nan 8.280 nan 0.000 0.514 139 C N 2.287 121.817 119.300 0.384 0.000 2.436 139 C HA -0.047 4.413 4.460 0.001 0.000 0.277 139 C C -0.185 174.865 174.990 0.100 0.000 1.241 139 C CA 1.212 60.306 59.018 0.128 0.000 1.721 139 C CB -1.263 26.402 27.740 -0.126 0.000 2.043 139 C HN 0.287 nan 8.230 nan 0.000 0.472 140 P HA -0.188 nan 4.420 nan 0.000 0.215 140 P C 1.462 178.945 177.300 0.306 0.000 1.163 140 P CA 2.015 65.248 63.100 0.223 0.000 0.894 140 P CB -0.465 31.345 31.700 0.184 0.000 0.791 141 Y N 1.114 121.530 120.300 0.193 0.000 2.128 141 Y HA -0.209 4.341 4.550 0.001 0.000 0.284 141 Y C 2.054 178.132 175.900 0.297 0.000 1.154 141 Y CA 1.726 59.940 58.100 0.191 0.000 1.149 141 Y CB -0.957 37.594 38.460 0.152 0.000 0.976 141 Y HN 0.010 nan 8.280 nan 0.000 0.505 142 E N -0.020 120.179 120.200 -0.002 0.000 2.150 142 E HA -0.162 4.188 4.350 0.001 0.000 0.193 142 E C 2.106 178.860 176.600 0.257 0.000 0.985 142 E CA 1.018 57.451 56.400 0.055 0.000 0.814 142 E CB -0.048 29.893 29.700 0.403 0.000 0.752 142 E HN 0.523 nan 8.360 nan 0.000 0.466 143 K N 0.046 120.579 120.400 0.221 0.000 2.057 143 K HA -0.146 4.175 4.320 0.001 0.000 0.206 143 K C 1.950 178.698 176.600 0.247 0.000 1.050 143 K CA 1.168 57.575 56.287 0.199 0.000 0.935 143 K CB -0.179 32.361 32.500 0.067 0.000 0.715 143 K HN 0.132 nan 8.250 nan 0.000 0.439 144 Y N 0.954 121.322 120.300 0.113 0.000 2.165 144 Y HA -0.241 4.309 4.550 0.001 0.000 0.286 144 Y C 2.488 178.473 175.900 0.142 0.000 1.155 144 Y CA 1.381 59.557 58.100 0.126 0.000 1.164 144 Y CB -0.620 37.894 38.460 0.091 0.000 0.978 144 Y HN 0.099 nan 8.280 nan 0.000 0.513 145 A N -1.012 121.918 122.820 0.184 0.000 1.908 145 A HA -0.261 4.059 4.320 0.001 0.000 0.218 145 A C 2.073 179.916 177.584 0.431 0.000 1.181 145 A CA 1.642 53.779 52.037 0.167 0.000 0.627 145 A CB -1.399 17.486 19.000 -0.192 0.000 0.818 145 A HN 0.729 nan 8.150 nan 0.000 0.445 146 W N 0.265 121.746 121.300 0.301 0.000 2.381 146 W HA -0.137 4.524 4.660 0.001 0.000 0.301 146 W C 2.064 178.717 176.519 0.222 0.000 1.205 146 W CA 2.043 59.513 57.345 0.209 0.000 1.285 146 W CB -0.118 29.455 29.460 0.190 0.000 1.133 146 W HN 0.109 nan 8.180 nan 0.000 0.521 147 V N 0.565 120.832 119.914 0.587 0.000 2.343 147 V HA -0.325 3.795 4.120 0.001 0.000 0.247 147 V C 2.198 178.481 176.094 0.315 0.000 1.051 147 V CA 2.367 64.987 62.300 0.532 0.000 1.036 147 V CB -0.978 31.074 31.823 0.382 0.000 0.654 147 V HN 0.281 nan 8.190 nan 0.000 0.451 148 E N 0.480 120.812 120.200 0.220 0.000 2.085 148 E HA -0.318 4.032 4.350 0.001 0.000 0.194 148 E C 2.312 178.902 176.600 -0.017 0.000 0.994 148 E CA 1.879 58.357 56.400 0.130 0.000 0.801 148 E CB -0.108 29.671 29.700 0.132 0.000 0.743 148 E HN 0.600 nan 8.360 nan 0.000 0.453 149 K N -0.670 119.651 120.400 -0.132 0.000 2.032 149 K HA -0.196 4.124 4.320 0.001 0.000 0.209 149 K C 1.758 177.943 176.600 -0.692 0.000 1.048 149 K CA 1.773 57.799 56.287 -0.436 0.000 0.927 149 K CB -0.171 31.929 32.500 -0.666 0.000 0.712 149 K HN 0.183 nan 8.250 nan 0.000 0.441 150 Y N -1.595 118.371 120.300 -0.556 0.000 2.503 150 Y HA 0.109 4.659 4.550 0.001 0.000 0.278 150 Y C 1.109 176.418 175.900 -0.985 0.000 1.111 150 Y CA 0.375 57.944 58.100 -0.884 0.000 1.270 150 Y CB 0.466 38.119 38.460 -1.346 0.000 1.063 150 Y HN 0.022 nan 8.280 nan 0.000 0.548 151 F N -1.124 118.717 119.950 -0.183 0.000 2.784 151 F HA 0.523 5.050 4.527 0.001 0.000 0.323 151 F C 1.146 176.884 175.800 -0.104 0.000 1.085 151 F CA 0.252 58.097 58.000 -0.259 0.000 1.196 151 F CB 0.563 39.246 39.000 -0.528 0.000 1.053 151 F HN -0.093 nan 8.300 nan 0.000 0.578 152 G N 0.811 109.666 108.800 0.092 0.000 2.662 152 G HA2 -0.122 3.839 3.960 0.001 0.000 0.686 152 G HA3 -0.122 3.839 3.960 0.001 0.000 0.686 152 G C -2.319 172.668 174.900 0.145 0.000 1.271 152 G CA -0.896 44.254 45.100 0.082 0.000 0.816 152 G HN -0.081 nan 8.290 nan 0.000 0.608 153 P HA -0.048 nan 4.420 nan 0.000 0.216 153 P C 1.286 178.659 177.300 0.122 0.000 1.153 153 P CA 1.719 64.886 63.100 0.112 0.000 0.858 153 P CB 0.070 31.816 31.700 0.077 0.000 0.789 154 D N -1.907 118.562 120.400 0.116 0.000 2.218 154 D HA -0.119 4.522 4.640 0.001 0.000 0.204 154 D C 1.495 177.842 176.300 0.079 0.000 0.976 154 D CA 0.833 54.886 54.000 0.088 0.000 0.853 154 D CB -0.782 40.063 40.800 0.076 0.000 0.939 154 D HN 0.196 nan 8.370 nan 0.000 0.481 155 F N 0.614 120.569 119.950 0.008 0.000 2.661 155 F HA 0.072 4.599 4.527 0.001 0.000 0.298 155 F C 1.912 177.682 175.800 -0.050 0.000 1.137 155 F CA 0.215 58.189 58.000 -0.042 0.000 1.454 155 F CB 0.081 39.076 39.000 -0.008 0.000 1.103 155 F HN -0.104 nan 8.300 nan 0.000 0.577 156 L N -0.426 120.860 121.223 0.105 0.000 2.131 156 L HA -0.194 4.147 4.340 0.001 0.000 0.210 156 L C 2.147 179.016 176.870 -0.002 0.000 1.092 156 L CA 0.887 55.770 54.840 0.072 0.000 0.759 156 L CB -0.627 41.539 42.059 0.180 0.000 0.903 156 L HN 0.023 nan 8.230 nan 0.000 0.435 157 E N 0.163 120.334 120.200 -0.049 0.000 2.331 157 E HA -0.197 4.154 4.350 0.001 0.000 0.199 157 E C 1.704 178.217 176.600 -0.146 0.000 1.008 157 E CA 0.849 57.207 56.400 -0.070 0.000 0.843 157 E CB -0.089 29.552 29.700 -0.099 0.000 0.761 157 E HN 0.557 nan 8.360 nan 0.000 0.507 158 Q N -0.282 119.317 119.800 -0.336 0.000 2.319 158 Q HA 0.220 4.560 4.340 0.001 0.000 0.202 158 Q C 0.666 176.590 176.000 -0.127 0.000 0.896 158 Q CA -0.085 55.436 55.803 -0.469 0.000 0.942 158 Q CB 0.585 28.674 28.738 -1.081 0.000 1.083 158 Q HN 0.305 nan 8.270 nan 0.000 0.510 159 I N 1.178 121.695 120.570 -0.087 0.000 2.395 159 I HA 0.136 4.306 4.170 0.001 0.000 0.289 159 I C -0.261 175.869 176.117 0.021 0.000 1.023 159 I CA -0.575 60.668 61.300 -0.094 0.000 1.350 159 I CB 1.341 39.121 38.000 -0.366 0.000 1.409 159 I HN -0.300 nan 8.210 nan 0.000 0.507 160 V N 7.821 127.751 119.914 0.027 0.000 2.326 160 V HA 0.305 4.426 4.120 0.001 0.000 0.281 160 V C -0.066 176.033 176.094 0.009 0.000 1.015 160 V CA -0.528 61.786 62.300 0.024 0.000 0.823 160 V CB 1.649 33.461 31.823 -0.018 0.000 1.009 160 V HN 0.514 nan 8.190 nan 0.000 0.436 161 L N 4.693 125.945 121.223 0.049 0.000 2.257 161 L HA 0.706 5.046 4.340 0.001 0.000 0.290 161 L C -0.041 176.851 176.870 0.036 0.000 1.044 161 L CA 0.431 55.304 54.840 0.055 0.000 0.810 161 L CB 1.494 43.636 42.059 0.139 0.000 1.193 161 L HN 0.805 nan 8.230 nan 0.000 0.425 162 T N 3.598 118.161 114.554 0.015 0.000 2.942 162 T HA 0.333 4.683 4.350 0.001 0.000 0.327 162 T C 0.489 175.196 174.700 0.010 0.000 1.360 162 T CA -0.637 61.470 62.100 0.011 0.000 1.055 162 T CB 1.363 70.233 68.868 0.002 0.000 1.261 162 T HN 0.594 nan 8.240 nan 0.000 0.485 163 R N 1.501 122.013 120.500 0.020 0.000 2.276 163 R HA 0.165 4.506 4.340 0.001 0.000 0.196 163 R C -0.161 176.154 176.300 0.025 0.000 0.961 163 R CA 0.204 56.322 56.100 0.029 0.000 1.024 163 R CB 0.095 30.420 30.300 0.042 0.000 0.940 163 R HN 0.549 nan 8.270 nan 0.000 0.480 164 D N 0.687 121.100 120.400 0.021 0.000 2.462 164 D HA 0.159 4.800 4.640 0.001 0.000 0.245 164 D C 0.162 176.490 176.300 0.047 0.000 1.122 164 D CA -0.219 53.801 54.000 0.033 0.000 0.864 164 D CB 1.172 41.989 40.800 0.028 0.000 1.098 164 D HN -0.157 nan 8.370 nan 0.000 0.541 165 K N 0.857 121.297 120.400 0.067 0.000 2.400 165 K HA -0.015 4.306 4.320 0.001 0.000 0.194 165 K C 1.781 178.598 176.600 0.361 0.000 1.033 165 K CA 0.689 57.044 56.287 0.113 0.000 1.021 165 K CB 0.321 32.796 32.500 -0.042 0.000 0.808 165 K HN 0.429 nan 8.250 nan 0.000 0.505 166 T N -1.093 113.638 114.554 0.294 0.000 2.995 166 T HA -0.062 4.289 4.350 0.001 0.000 0.269 166 T C 1.878 176.601 174.700 0.037 0.000 1.091 166 T CA 0.912 63.122 62.100 0.184 0.000 1.128 166 T CB -0.373 68.508 68.868 0.022 0.000 0.891 166 T HN 0.088 nan 8.240 nan 0.000 0.492 167 V N -0.588 119.362 119.914 0.059 0.000 3.623 167 V HA 0.418 4.538 4.120 0.001 0.000 0.271 167 V C 0.561 176.669 176.094 0.024 0.000 1.248 167 V CA -0.602 61.705 62.300 0.012 0.000 1.156 167 V CB -0.840 30.982 31.823 -0.000 0.000 0.870 167 V HN 0.308 nan 8.190 nan 0.000 0.453 168 V N 2.656 122.631 119.914 0.102 0.000 2.407 168 V HA 0.524 4.644 4.120 0.001 0.000 0.278 168 V C 0.559 176.747 176.094 0.156 0.000 1.037 168 V CA 0.260 62.605 62.300 0.075 0.000 0.900 168 V CB 1.220 33.070 31.823 0.045 0.000 0.983 168 V HN 0.632 nan 8.190 nan 0.000 0.459 169 S N 3.886 119.610 115.700 0.040 0.000 2.525 169 S HA 0.918 5.388 4.470 0.001 0.000 0.278 169 S C -0.212 174.441 174.600 0.089 0.000 1.234 169 S CA 0.032 58.262 58.200 0.050 0.000 1.058 169 S CB 1.752 64.939 63.200 -0.021 0.000 0.983 169 S HN 1.540 nan 8.310 nan 0.000 0.495 170 A N 1.780 124.711 122.820 0.185 0.000 2.540 170 A HA 0.563 4.883 4.320 0.001 0.000 0.291 170 A C -0.197 177.512 177.584 0.208 0.000 1.083 170 A CA -0.665 51.481 52.037 0.182 0.000 0.650 170 A CB 0.104 19.214 19.000 0.184 0.000 1.292 170 A HN 0.681 nan 8.150 nan 0.000 0.435 171 D N -0.540 119.964 120.400 0.173 0.000 2.240 171 D HA 0.195 4.835 4.640 0.001 0.000 0.206 171 D C 0.017 176.440 176.300 0.206 0.000 0.963 171 D CA 1.280 55.377 54.000 0.163 0.000 0.863 171 D CB 0.353 41.227 40.800 0.124 0.000 0.973 171 D HN 0.349 nan 8.370 nan 0.000 0.501 172 L N 0.878 122.216 121.223 0.193 0.000 2.422 172 L HA 0.373 4.714 4.340 0.001 0.000 0.264 172 L C -1.401 175.492 176.870 0.039 0.000 0.984 172 L CA -0.932 54.002 54.840 0.157 0.000 0.819 172 L CB 3.074 45.210 42.059 0.127 0.000 1.330 172 L HN -0.161 nan 8.230 nan 0.000 0.410 173 L N 4.276 125.446 121.223 -0.088 0.000 2.343 173 L HA 0.587 4.928 4.340 0.001 0.000 0.278 173 L C -1.005 175.774 176.870 -0.151 0.000 0.996 173 L CA 0.033 54.655 54.840 -0.363 0.000 0.831 173 L CB 1.378 42.784 42.059 -1.089 0.000 1.232 173 L HN 0.381 nan 8.230 nan 0.000 0.413 174 I N 5.208 125.725 120.570 -0.089 0.000 2.307 174 I HA 0.428 4.598 4.170 0.001 0.000 0.289 174 I C -0.731 175.355 176.117 -0.052 0.000 1.021 174 I CA -0.140 61.159 61.300 -0.001 0.000 1.224 174 I CB 1.075 39.093 38.000 0.031 0.000 1.376 174 I HN 0.559 nan 8.210 nan 0.000 0.470 175 D N 5.496 125.913 120.400 0.028 0.000 2.977 175 D HA 0.043 4.684 4.640 0.001 0.000 0.220 175 D C 0.082 176.467 176.300 0.142 0.000 1.267 175 D CA -0.345 53.632 54.000 -0.038 0.000 0.884 175 D CB 2.142 42.752 40.800 -0.315 0.000 1.667 175 D HN 0.617 nan 8.370 nan 0.000 0.536 176 D N 2.405 122.871 120.400 0.111 0.000 2.317 176 D HA -0.094 4.546 4.640 0.001 0.000 0.211 176 D C 0.641 177.066 176.300 0.207 0.000 0.966 176 D CA 0.016 54.145 54.000 0.214 0.000 0.876 176 D CB 0.362 41.333 40.800 0.285 0.000 0.927 176 D HN 0.185 nan 8.370 nan 0.000 0.519 177 R N 1.252 121.708 120.500 -0.073 0.000 2.316 177 R HA 0.146 4.487 4.340 0.001 0.000 0.314 177 R C -1.763 174.425 176.300 -0.187 0.000 1.069 177 R CA -1.226 54.574 56.100 -0.500 0.000 0.959 177 R CB 1.159 30.812 30.300 -1.079 0.000 0.987 177 R HN -0.147 nan 8.270 nan 0.000 0.446 178 P HA -0.108 nan 4.420 nan 0.000 0.216 178 P C -0.703 176.612 177.300 0.023 0.000 1.153 178 P CA 1.171 64.270 63.100 -0.002 0.000 0.844 178 P CB 0.134 31.822 31.700 -0.021 0.000 0.787 179 D N 0.458 120.791 120.400 -0.111 0.000 2.454 179 D HA 0.174 4.815 4.640 0.001 0.000 0.225 179 D C -0.481 175.756 176.300 -0.104 0.000 1.081 179 D CA -0.339 53.625 54.000 -0.061 0.000 0.864 179 D CB 0.575 41.343 40.800 -0.054 0.000 1.040 179 D HN 0.142 nan 8.370 nan 0.000 0.517 180 I N 2.538 123.091 120.570 -0.029 0.000 2.371 180 I HA 0.183 4.353 4.170 0.001 0.000 0.282 180 I C 0.227 176.398 176.117 0.090 0.000 1.031 180 I CA -0.297 60.978 61.300 -0.040 0.000 1.180 180 I CB 1.336 39.233 38.000 -0.172 0.000 1.336 180 I HN 0.361 nan 8.210 nan 0.000 0.467 181 T N 1.505 116.088 114.554 0.049 0.000 2.907 181 T HA 0.978 5.328 4.350 0.001 0.000 0.290 181 T C -0.073 174.657 174.700 0.050 0.000 1.066 181 T CA -0.754 61.379 62.100 0.055 0.000 1.012 181 T CB 2.693 71.582 68.868 0.037 0.000 1.184 181 T HN 0.731 nan 8.240 nan 0.000 0.522 182 G N -0.689 108.131 108.800 0.033 0.000 2.356 182 G HA2 0.543 4.504 3.960 0.001 0.000 0.281 182 G HA3 0.543 4.504 3.960 0.001 0.000 0.281 182 G C 0.510 175.413 174.900 0.005 0.000 1.246 182 G CA -0.018 45.097 45.100 0.026 0.000 0.889 182 G HN 1.088 nan 8.290 nan 0.000 0.486 183 A N -0.906 121.914 122.820 -0.000 0.000 2.066 183 A HA 0.386 4.707 4.320 0.001 0.000 0.218 183 A C 1.039 178.604 177.584 -0.031 0.000 1.157 183 A CA 2.141 54.170 52.037 -0.013 0.000 0.670 183 A CB -0.199 18.794 19.000 -0.011 0.000 0.804 183 A HN 0.632 nan 8.150 nan 0.000 0.453 184 E N 0.678 120.850 120.200 -0.047 0.000 2.081 184 E HA 0.289 4.640 4.350 0.001 0.000 0.281 184 E C -1.767 174.772 176.600 -0.102 0.000 0.986 184 E CA -2.679 53.671 56.400 -0.083 0.000 0.796 184 E CB 1.131 30.761 29.700 -0.117 0.000 1.085 184 E HN 0.154 nan 8.360 nan 0.000 0.398 185 P HA -0.042 nan 4.420 nan 0.000 0.229 185 P C -0.126 177.102 177.300 -0.120 0.000 1.160 185 P CA 0.689 63.739 63.100 -0.083 0.000 0.777 185 P CB 0.233 31.899 31.700 -0.057 0.000 0.814 186 T N -2.974 111.487 114.554 -0.155 0.000 3.317 186 T HA 0.457 4.808 4.350 0.001 0.000 0.361 186 T C -2.928 171.597 174.700 -0.292 0.000 1.499 186 T CA -2.252 59.734 62.100 -0.189 0.000 1.529 186 T CB 0.486 69.278 68.868 -0.127 0.000 0.997 186 T HN -0.140 nan 8.240 nan 0.000 0.624 187 P HA 0.122 nan 4.420 nan 0.000 0.269 187 P C 1.188 178.103 177.300 -0.642 0.000 1.217 187 P CA -0.217 62.407 63.100 -0.794 0.000 0.783 187 P CB 0.716 31.375 31.700 -1.736 0.000 0.898 188 S N 0.221 115.583 115.700 -0.563 0.000 2.436 188 S HA -0.006 4.465 4.470 0.001 0.000 0.228 188 S C 0.682 175.189 174.600 -0.155 0.000 1.014 188 S CA -0.168 57.868 58.200 -0.274 0.000 0.950 188 S CB -0.642 62.476 63.200 -0.138 0.000 0.784 188 S HN 0.601 nan 8.310 nan 0.000 0.504 189 W N 1.689 122.985 121.300 -0.006 0.000 2.215 189 W HA 0.587 5.248 4.660 0.000 0.000 0.342 189 W C 0.100 176.634 176.519 0.025 0.000 1.237 189 W CA -0.951 56.399 57.345 0.009 0.000 1.283 189 W CB 0.260 29.722 29.460 0.003 0.000 1.131 189 W HN 0.105 nan 8.180 nan 0.000 0.606 190 E N 1.424 121.866 120.200 0.403 0.000 2.200 190 E HA 0.011 4.361 4.350 0.001 0.000 0.283 190 E C -0.816 176.030 176.600 0.409 0.000 1.015 190 E CA -0.485 56.120 56.400 0.343 0.000 0.819 190 E CB 0.606 30.418 29.700 0.186 0.000 1.081 190 E HN 0.523 nan 8.360 nan 0.000 0.397 191 H N 4.302 123.554 119.070 0.304 0.000 2.800 191 H HA 0.233 4.790 4.556 0.001 0.000 0.291 191 H C -0.961 174.379 175.328 0.019 0.000 1.076 191 H CA -0.813 55.282 56.048 0.079 0.000 1.452 191 H CB 0.644 30.469 29.762 0.105 0.000 1.461 191 H HN 0.176 nan 8.280 nan 0.000 0.488 192 V N 7.434 127.436 119.914 0.146 0.000 2.383 192 V HA 0.029 4.149 4.120 0.001 0.000 0.275 192 V C 0.047 176.080 176.094 -0.101 0.000 1.036 192 V CA -0.734 61.538 62.300 -0.046 0.000 0.889 192 V CB 1.129 32.954 31.823 0.004 0.000 0.985 192 V HN 0.574 nan 8.190 nan 0.000 0.459 193 L N 6.162 127.191 121.223 -0.322 0.000 2.315 193 L HA 0.397 4.738 4.340 0.001 0.000 0.283 193 L C -0.496 176.284 176.870 -0.149 0.000 1.089 193 L CA 0.316 55.001 54.840 -0.259 0.000 0.833 193 L CB 0.210 42.072 42.059 -0.329 0.000 1.170 193 L HN 0.553 nan 8.230 nan 0.000 0.442 194 F N 4.364 124.216 119.950 -0.164 0.000 2.420 194 F HA 0.305 4.833 4.527 0.001 0.000 0.352 194 F C 0.736 176.421 175.800 -0.192 0.000 1.108 194 F CA -0.155 57.714 58.000 -0.220 0.000 1.162 194 F CB 0.621 39.496 39.000 -0.208 0.000 1.118 194 F HN 0.544 nan 8.300 nan 0.000 0.510 195 T N 5.888 120.060 114.554 -0.637 0.000 2.888 195 T HA 0.515 4.866 4.350 0.001 0.000 0.301 195 T C -0.025 174.524 174.700 -0.252 0.000 1.001 195 T CA 0.172 62.032 62.100 -0.398 0.000 1.147 195 T CB 0.450 69.088 68.868 -0.384 0.000 0.931 195 T HN 0.749 nan 8.240 nan 0.000 0.541 196 A N 1.260 123.940 122.820 -0.233 0.000 2.566 196 A HA 0.543 4.864 4.320 0.001 0.000 0.292 196 A C 1.631 179.038 177.584 -0.295 0.000 1.112 196 A CA -0.643 51.233 52.037 -0.269 0.000 0.707 196 A CB 0.257 18.969 19.000 -0.479 0.000 1.302 196 A HN 1.061 nan 8.150 nan 0.000 0.409 197 C N -0.439 118.758 119.300 -0.173 0.000 2.401 197 C HA -0.179 4.281 4.460 0.001 0.000 0.276 197 C C 2.216 177.193 174.990 -0.021 0.000 1.233 197 C CA 2.018 61.004 59.018 -0.052 0.000 1.753 197 C CB -2.161 25.610 27.740 0.051 0.000 2.029 197 C HN 1.079 nan 8.230 nan 0.000 0.478 198 H N 2.650 121.762 119.070 0.071 0.000 2.524 198 H HA 0.051 4.607 4.556 0.001 0.000 0.282 198 H C 1.411 176.785 175.328 0.075 0.000 1.016 198 H CA 1.622 57.710 56.048 0.068 0.000 1.270 198 H CB -0.814 28.958 29.762 0.017 0.000 1.394 198 H HN 0.736 nan 8.280 nan 0.000 0.568 199 N N 0.362 119.052 118.700 -0.017 0.000 2.159 199 N HA -0.088 4.652 4.740 0.001 0.000 0.217 199 N C 1.351 176.845 175.510 -0.027 0.000 1.223 199 N CA 0.379 53.471 53.050 0.069 0.000 0.896 199 N CB -0.219 38.322 38.487 0.089 0.000 1.064 199 N HN 0.691 nan 8.380 nan 0.000 0.518 200 Q N -0.256 119.487 119.800 -0.095 0.000 2.291 200 Q HA -0.135 4.205 4.340 0.001 0.000 0.206 200 Q C 0.429 176.256 176.000 -0.289 0.000 0.976 200 Q CA 1.452 57.129 55.803 -0.211 0.000 0.875 200 Q CB -0.612 27.956 28.738 -0.283 0.000 0.927 200 Q HN 0.551 nan 8.270 nan 0.000 0.450 201 H N -0.168 118.902 119.070 -0.001 0.000 2.539 201 H HA 0.318 4.875 4.556 0.001 0.000 0.269 201 H C -0.004 175.328 175.328 0.006 0.000 0.980 201 H CA -0.296 55.755 56.048 0.005 0.000 1.152 201 H CB 0.448 30.217 29.762 0.012 0.000 1.407 201 H HN 0.113 nan 8.280 nan 0.000 0.564 202 L N 2.189 123.459 121.223 0.077 0.000 2.410 202 L HA 0.045 4.385 4.340 0.001 0.000 0.273 202 L C 0.239 177.121 176.870 0.020 0.000 1.144 202 L CA 0.006 54.878 54.840 0.053 0.000 0.863 202 L CB 0.720 42.803 42.059 0.041 0.000 1.140 202 L HN 0.323 nan 8.230 nan 0.000 0.463 203 Q N 4.426 124.241 119.800 0.024 0.000 2.295 203 Q HA 0.374 4.715 4.340 0.001 0.000 0.259 203 Q C -1.078 174.920 176.000 -0.003 0.000 0.976 203 Q CA -0.440 55.368 55.803 0.009 0.000 0.923 203 Q CB 0.917 29.665 28.738 0.015 0.000 1.185 203 Q HN 0.565 nan 8.270 nan 0.000 0.410 204 L N 2.786 123.997 121.223 -0.020 0.000 2.399 204 L HA 0.288 4.629 4.340 0.001 0.000 0.265 204 L C 0.265 177.123 176.870 -0.020 0.000 1.089 204 L CA -1.163 53.659 54.840 -0.030 0.000 0.802 204 L CB 1.185 43.207 42.059 -0.062 0.000 1.180 204 L HN 0.563 nan 8.230 nan 0.000 0.454 205 Q N 2.042 121.833 119.800 -0.016 0.000 2.239 205 Q HA 0.014 4.354 4.340 0.001 0.000 0.286 205 Q C -1.576 174.416 176.000 -0.014 0.000 1.102 205 Q CA -1.191 54.607 55.803 -0.009 0.000 0.936 205 Q CB 0.558 29.294 28.738 -0.003 0.000 1.127 205 Q HN 0.326 nan 8.270 nan 0.000 0.380 206 P HA -0.230 nan 4.420 nan 0.000 0.225 206 P C -1.118 176.174 177.300 -0.013 0.000 1.154 206 P CA 1.850 64.944 63.100 -0.011 0.000 0.933 206 P CB -0.921 30.776 31.700 -0.005 0.000 0.790 207 P HA -0.114 nan 4.420 nan 0.000 0.219 207 P C 0.360 177.651 177.300 -0.015 0.000 1.146 207 P CA 1.041 64.137 63.100 -0.006 0.000 0.808 207 P CB -0.268 31.433 31.700 0.001 0.000 0.779 208 R N 0.540 121.024 120.500 -0.028 0.000 2.537 208 R HA 0.285 4.626 4.340 0.001 0.000 0.280 208 R C 0.558 176.809 176.300 -0.081 0.000 1.058 208 R CA 0.076 56.141 56.100 -0.058 0.000 1.057 208 R CB 0.377 30.629 30.300 -0.080 0.000 0.973 208 R HN 0.043 nan 8.270 nan 0.000 0.438 209 R N 1.096 121.532 120.500 -0.106 0.000 2.832 209 R HA 0.417 4.758 4.340 0.001 0.000 0.271 209 R C -0.633 175.550 176.300 -0.196 0.000 0.996 209 R CA -0.626 55.406 56.100 -0.113 0.000 0.977 209 R CB 1.474 31.733 30.300 -0.068 0.000 1.168 209 R HN 0.495 nan 8.270 nan 0.000 0.482 210 R N 1.736 122.077 120.500 -0.265 0.000 2.750 210 R HA 0.457 4.797 4.340 0.001 0.000 0.281 210 R C -1.467 174.536 176.300 -0.495 0.000 0.972 210 R CA -1.155 54.676 56.100 -0.449 0.000 0.912 210 R CB 1.743 31.605 30.300 -0.731 0.000 1.187 210 R HN 0.285 nan 8.270 nan 0.000 0.464 211 L N 2.168 123.103 121.223 -0.481 0.000 2.298 211 L HA 0.336 4.677 4.340 0.001 0.000 0.284 211 L C 0.079 176.534 176.870 -0.693 0.000 1.013 211 L CA -0.009 54.566 54.840 -0.441 0.000 0.824 211 L CB 1.043 42.939 42.059 -0.272 0.000 1.221 211 L HN 0.664 nan 8.230 nan 0.000 0.418 212 H N 1.497 120.316 119.070 -0.419 0.000 2.512 212 H HA 0.291 4.848 4.556 0.001 0.000 0.279 212 H C 0.392 175.356 175.328 -0.606 0.000 0.999 212 H CA 0.748 56.526 56.048 -0.451 0.000 1.283 212 H CB 0.313 29.921 29.762 -0.256 0.000 1.421 212 H HN 0.708 nan 8.280 nan 0.000 0.554 213 S N -2.768 112.621 115.700 -0.518 0.000 2.656 213 S HA -0.014 4.456 4.470 0.001 0.000 0.265 213 S C -0.700 173.811 174.600 -0.148 0.000 1.110 213 S CA -1.057 56.904 58.200 -0.398 0.000 0.821 213 S CB -0.395 62.760 63.200 -0.076 0.000 1.099 213 S HN 0.261 nan 8.310 nan 0.000 0.471 214 W N 0.578 122.051 121.300 0.288 0.000 2.678 214 W HA 0.299 4.959 4.660 0.001 0.000 0.256 214 W C 2.509 179.209 176.519 0.302 0.000 1.280 214 W CA 0.518 58.048 57.345 0.308 0.000 1.345 214 W CB -0.104 29.482 29.460 0.209 0.000 1.118 214 W HN 0.890 nan 8.180 nan 0.000 0.629 215 A N -0.301 122.738 122.820 0.365 0.000 2.066 215 A HA -0.103 4.217 4.320 0.001 0.000 0.218 215 A C 0.948 178.645 177.584 0.189 0.000 1.157 215 A CA 0.929 53.115 52.037 0.250 0.000 0.670 215 A CB -0.570 18.519 19.000 0.149 0.000 0.804 215 A HN 0.078 nan 8.150 nan 0.000 0.453 216 D N 0.175 120.673 120.400 0.164 0.000 2.354 216 D HA 0.079 4.720 4.640 0.001 0.000 0.238 216 D C -0.493 175.896 176.300 0.149 0.000 1.250 216 D CA -0.165 53.902 54.000 0.112 0.000 0.911 216 D CB 0.412 41.258 40.800 0.076 0.000 1.163 216 D HN 0.085 nan 8.370 nan 0.000 0.456 217 D N 1.834 122.275 120.400 0.069 0.000 2.558 217 D HA 0.029 4.669 4.640 0.001 0.000 0.221 217 D C 1.091 177.405 176.300 0.024 0.000 1.143 217 D CA -0.498 53.487 54.000 -0.024 0.000 1.010 217 D CB -0.352 40.420 40.800 -0.047 0.000 1.068 217 D HN 0.447 nan 8.370 nan 0.000 0.511 218 W N 2.713 124.079 121.300 0.111 0.000 2.402 218 W HA -0.060 4.600 4.660 0.001 0.000 0.286 218 W C 0.958 177.551 176.519 0.124 0.000 1.221 218 W CA 0.030 57.454 57.345 0.131 0.000 1.257 218 W CB -0.445 29.184 29.460 0.281 0.000 1.120 218 W HN 0.157 nan 8.180 nan 0.000 0.551 219 K N 1.119 121.215 120.400 -0.507 0.000 2.103 219 K HA -0.107 4.213 4.320 0.001 0.000 0.207 219 K C 2.573 179.117 176.600 -0.094 0.000 1.048 219 K CA 1.920 57.976 56.287 -0.385 0.000 0.930 219 K CB -0.420 31.698 32.500 -0.637 0.000 0.716 219 K HN 0.150 nan 8.250 nan 0.000 0.444 220 A N 1.385 124.155 122.820 -0.083 0.000 1.930 220 A HA -0.105 4.215 4.320 0.001 0.000 0.217 220 A C 2.068 179.670 177.584 0.031 0.000 1.175 220 A CA 1.050 53.072 52.037 -0.024 0.000 0.627 220 A CB -0.473 18.510 19.000 -0.029 0.000 0.815 220 A HN 0.155 nan 8.150 nan 0.000 0.443 221 I N -0.825 119.788 120.570 0.071 0.000 2.179 221 I HA -0.254 3.916 4.170 0.001 0.000 0.242 221 I C 2.289 178.476 176.117 0.115 0.000 1.088 221 I CA 1.000 62.357 61.300 0.095 0.000 1.357 221 I CB -0.389 37.684 38.000 0.122 0.000 1.051 221 I HN 0.232 nan 8.210 nan 0.000 0.409 222 L N 0.559 121.881 121.223 0.164 0.000 2.012 222 L HA -0.267 4.073 4.340 0.001 0.000 0.210 222 L C 2.122 179.057 176.870 0.109 0.000 1.073 222 L CA 1.907 56.848 54.840 0.168 0.000 0.748 222 L CB -0.894 41.311 42.059 0.243 0.000 0.891 222 L HN 0.211 nan 8.230 nan 0.000 0.431 223 D N -0.941 119.506 120.400 0.078 0.000 2.149 223 D HA -0.167 4.473 4.640 0.001 0.000 0.198 223 D C 2.339 178.666 176.300 0.045 0.000 0.990 223 D CA 1.552 55.581 54.000 0.049 0.000 0.839 223 D CB -0.253 40.560 40.800 0.021 0.000 0.948 223 D HN 0.444 nan 8.370 nan 0.000 0.460 224 S N -0.123 115.605 115.700 0.046 0.000 2.469 224 S HA -0.106 4.365 4.470 0.001 0.000 0.238 224 S C 1.496 176.124 174.600 0.047 0.000 0.998 224 S CA 0.750 58.974 58.200 0.040 0.000 0.957 224 S CB 0.014 63.237 63.200 0.038 0.000 0.764 224 S HN 0.050 nan 8.310 nan 0.000 0.514 225 K N 0.724 121.161 120.400 0.060 0.000 2.353 225 K HA 0.284 4.604 4.320 0.001 0.000 0.195 225 K C 0.394 177.029 176.600 0.059 0.000 1.031 225 K CA -0.000 56.325 56.287 0.064 0.000 1.079 225 K CB 0.191 32.740 32.500 0.083 0.000 0.857 225 K HN 0.452 nan 8.250 nan 0.000 0.535 226 R N 2.316 122.849 120.500 0.055 0.000 2.539 226 R HA 0.159 4.500 4.340 0.001 0.000 0.275 226 R C -1.677 174.646 176.300 0.039 0.000 1.077 226 R CA -1.192 54.938 56.100 0.050 0.000 1.097 226 R CB -0.207 30.123 30.300 0.050 0.000 1.018 226 R HN 0.028 nan 8.270 nan 0.000 0.483 227 P HA 0.000 nan 4.420 nan 0.000 0.216 227 P CA 0.000 63.117 63.100 0.029 0.000 0.800 227 P CB 0.000 31.717 31.700 0.028 0.000 0.726