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 3lxa_1_B DATA FIRST_RESID 32 DATA SEQUENCE LDNGLARTPT MGWLHWERFM cNLDcQEEPD ScISEKLFME MAELMVSEGW DATA SEQUENCE KDAGYEYLCI DDcWMAPQRD SEGRLQADPQ RFPHGIRQLA NYVHSKGLKL DATA SEQUENCE GIYADVGNKT cAGFPGSFGY YDIDAQTFAD WGVDLLKFDG cYCDSLENLA DATA SEQUENCE DGYKHMSLAL NRTGRSIVYS cSWPAYMWPF QKPNYTEIRQ YcNHWRNFAD DATA SEQUENCE IDDSWKSIKS ILDWTSFNQE RIVDVAGPGG WNDPDMLVIG NFGLSWNQQV DATA SEQUENCE TQMALWAIMA APLFMSNDLR HISPQAKALL QDKDVIAINQ DPLGKQGYQL DATA SEQUENCE RQGDNFEVWE RPLSGLAWAV AMINRQEIGG PRSYTIAVAS LGKGVAcNPA DATA SEQUENCE cFITQLLPVK RKLGFYEWTS RLRSHINPTG TVLLQLENTM QMSL 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 32 L HA 0.000 nan 4.340 nan 0.000 0.249 32 L C 0.000 176.890 176.870 0.034 0.000 1.165 32 L CA 0.000 54.886 54.840 0.076 0.000 0.813 32 L CB 0.000 42.155 42.059 0.160 0.000 0.961 33 D N 2.171 122.572 120.400 0.002 0.000 3.057 33 D HA 0.254 4.895 4.640 0.002 0.000 0.246 33 D C 0.308 176.616 176.300 0.013 0.000 1.238 33 D CA 0.197 54.196 54.000 -0.002 0.000 0.949 33 D CB 0.097 40.883 40.800 -0.023 0.000 1.086 33 D HN 0.587 nan 8.370 nan 0.000 0.487 34 N N 0.161 118.883 118.700 0.037 0.000 2.204 34 N HA 0.149 4.890 4.740 0.002 0.000 0.219 34 N C 1.404 176.948 175.510 0.057 0.000 1.151 34 N CA 0.178 53.255 53.050 0.046 0.000 0.867 34 N CB 0.344 38.868 38.487 0.062 0.000 1.043 34 N HN 0.189 nan 8.380 nan 0.000 0.516 35 G N 0.130 108.963 108.800 0.054 0.000 2.184 35 G HA2 -0.279 3.682 3.960 0.002 0.000 0.264 35 G HA3 -0.279 3.682 3.960 0.002 0.000 0.264 35 G C -0.216 174.738 174.900 0.091 0.000 0.975 35 G CA 0.673 45.811 45.100 0.062 0.000 0.642 35 G HN 0.357 nan 8.290 nan 0.000 0.536 36 L N -0.704 120.584 121.223 0.107 0.000 2.416 36 L HA 0.644 4.985 4.340 0.002 0.000 0.262 36 L C 1.662 178.640 176.870 0.180 0.000 1.093 36 L CA -0.413 54.516 54.840 0.147 0.000 0.801 36 L CB 1.221 43.372 42.059 0.153 0.000 1.191 36 L HN 1.209 nan 8.230 nan 0.000 0.459 37 A N 0.773 123.735 122.820 0.235 0.000 2.687 37 A HA -0.181 4.140 4.320 0.002 0.000 0.299 37 A C 1.516 179.381 177.584 0.468 0.000 1.497 37 A CA 0.501 52.759 52.037 0.369 0.000 0.751 37 A CB -1.187 18.089 19.000 0.460 0.000 1.048 37 A HN 0.767 nan 8.150 nan 0.000 0.464 38 R N -0.017 120.669 120.500 0.309 0.000 2.189 38 R HA -0.031 4.310 4.340 0.002 0.000 0.223 38 R C 1.148 177.719 176.300 0.452 0.000 1.092 38 R CA 1.594 57.868 56.100 0.290 0.000 0.989 38 R CB -1.006 29.395 30.300 0.170 0.000 0.876 38 R HN 1.183 nan 8.270 nan 0.000 0.457 39 T N -2.249 112.522 114.554 0.361 0.000 2.916 39 T HA 0.534 4.885 4.350 0.002 0.000 0.292 39 T C -2.982 171.610 174.700 -0.180 0.000 1.055 39 T CA -2.682 59.496 62.100 0.130 0.000 1.009 39 T CB 2.892 71.743 68.868 -0.027 0.000 1.118 39 T HN -0.270 nan 8.240 nan 0.000 0.497 40 P HA 0.165 nan 4.420 nan 0.000 0.265 40 P C -0.043 176.971 177.300 -0.476 0.000 1.193 40 P CA 0.059 62.496 63.100 -1.105 0.000 0.765 40 P CB -0.049 30.968 31.700 -1.138 0.000 0.823 41 T N 4.880 119.243 114.554 -0.318 0.000 2.928 41 T HA 0.181 4.532 4.350 0.002 0.000 0.305 41 T C 0.494 174.877 174.700 -0.528 0.000 1.035 41 T CA 0.454 62.398 62.100 -0.260 0.000 1.145 41 T CB -0.229 68.580 68.868 -0.099 0.000 0.963 41 T HN 0.272 nan 8.240 nan 0.000 0.545 42 M N 2.217 121.617 119.600 -0.333 0.000 2.528 42 M HA 0.671 5.152 4.480 0.002 0.000 0.321 42 M C 0.681 176.936 176.300 -0.075 0.000 1.153 42 M CA -0.421 54.647 55.300 -0.386 0.000 0.951 42 M CB 2.401 34.743 32.600 -0.430 0.000 1.705 42 M HN 0.884 nan 8.290 nan 0.000 0.451 43 G N 0.845 109.704 108.800 0.097 0.000 2.441 43 G HA2 0.313 4.275 3.960 0.002 0.000 0.225 43 G HA3 0.313 4.275 3.960 0.002 0.000 0.225 43 G C -2.885 172.399 174.900 0.641 0.000 1.200 43 G CA -0.734 44.675 45.100 0.515 0.000 0.947 43 G HN 0.752 nan 8.290 nan 0.000 0.484 44 W N -0.227 121.355 121.300 0.470 0.000 3.129 44 W HA 0.747 5.408 4.660 0.002 0.000 0.333 44 W C -1.892 174.846 176.519 0.364 0.000 1.141 44 W CA -0.928 56.595 57.345 0.297 0.000 1.224 44 W CB 2.064 31.569 29.460 0.076 0.000 1.393 44 W HN 0.651 nan 8.180 nan 0.000 0.499 45 L N 6.093 127.158 121.223 -0.262 0.000 2.436 45 L HA 0.322 4.663 4.340 0.002 0.000 0.268 45 L C 1.092 177.512 176.870 -0.751 0.000 0.974 45 L CA -0.485 54.219 54.840 -0.227 0.000 0.826 45 L CB 1.325 43.305 42.059 -0.131 0.000 1.291 45 L HN 0.735 nan 8.230 nan 0.000 0.406 46 H N 3.477 122.332 119.070 -0.359 0.000 2.495 46 H HA -0.109 4.449 4.556 0.002 0.000 0.287 46 H C 1.235 176.588 175.328 0.042 0.000 1.033 46 H CA 1.030 56.905 56.048 -0.288 0.000 1.307 46 H CB -0.033 29.830 29.762 0.168 0.000 1.401 46 H HN 0.839 nan 8.280 nan 0.000 0.555 47 W N 2.517 123.545 121.300 -0.453 0.000 2.332 47 W HA -0.200 4.461 4.660 0.002 0.000 0.321 47 W C 2.224 178.717 176.519 -0.044 0.000 1.219 47 W CA 1.895 59.060 57.345 -0.300 0.000 1.277 47 W CB -0.139 29.142 29.460 -0.299 0.000 1.161 47 W HN 0.268 nan 8.180 nan 0.000 0.476 48 E N 0.827 120.986 120.200 -0.068 0.000 2.038 48 E HA -0.267 4.084 4.350 0.002 0.000 0.195 48 E C 2.144 178.616 176.600 -0.212 0.000 1.000 48 E CA 1.546 57.861 56.400 -0.143 0.000 0.803 48 E CB -0.458 29.232 29.700 -0.017 0.000 0.750 48 E HN 0.017 nan 8.360 nan 0.000 0.448 49 R N -0.390 120.011 120.500 -0.165 0.000 2.083 49 R HA -0.102 4.240 4.340 0.002 0.000 0.237 49 R C 2.179 178.237 176.300 -0.404 0.000 1.137 49 R CA 1.732 57.672 56.100 -0.266 0.000 0.951 49 R CB -0.816 29.324 30.300 -0.267 0.000 0.851 49 R HN 0.238 nan 8.270 nan 0.000 0.434 50 F N -1.415 118.493 119.950 -0.071 0.000 2.680 50 F HA 0.337 4.865 4.527 0.002 0.000 0.290 50 F C 1.208 176.925 175.800 -0.138 0.000 1.114 50 F CA 0.247 58.231 58.000 -0.026 0.000 1.333 50 F CB 0.125 39.176 39.000 0.084 0.000 1.091 50 F HN -0.115 nan 8.300 nan 0.000 0.606 51 M N -1.292 118.167 119.600 -0.236 0.000 7.319 51 M HA -0.402 4.079 4.480 0.002 0.000 0.134 51 M C 0.339 176.461 176.300 -0.297 0.000 0.480 51 M CA 1.404 56.134 55.300 -0.950 0.000 1.311 51 M CB -1.342 30.802 32.600 -0.759 0.000 0.421 51 M HN 0.146 nan 8.290 nan 0.000 0.325 52 c N 2.344 120.850 118.600 -0.156 0.000 2.361 52 c HA 0.341 4.912 4.570 0.002 0.000 0.336 52 c C 0.216 174.405 174.090 0.165 0.000 1.406 52 c CA -0.480 55.991 56.329 0.236 0.000 1.763 52 c CB -1.970 40.787 42.510 0.412 0.000 2.761 52 c HN 0.467 nan 8.230 nan 0.000 0.566 53 N N 1.401 120.166 118.700 0.109 0.000 2.402 53 N HA 0.167 4.908 4.740 0.002 0.000 0.259 53 N C 0.521 176.090 175.510 0.097 0.000 1.167 53 N CA 0.156 53.258 53.050 0.087 0.000 0.949 53 N CB 0.354 38.889 38.487 0.080 0.000 1.212 53 N HN 0.620 nan 8.380 nan 0.000 0.493 54 L N 1.113 122.399 121.223 0.105 0.000 2.667 54 L HA 0.239 4.581 4.340 0.002 0.000 0.232 54 L C 0.321 177.233 176.870 0.070 0.000 1.138 54 L CA -0.064 54.840 54.840 0.108 0.000 0.921 54 L CB 0.040 42.192 42.059 0.154 0.000 1.180 54 L HN 0.332 nan 8.230 nan 0.000 0.487 55 D N -0.331 120.101 120.400 0.052 0.000 2.500 55 D HA 0.142 4.783 4.640 0.002 0.000 0.219 55 D C 0.740 177.053 176.300 0.021 0.000 1.137 55 D CA -0.201 53.820 54.000 0.035 0.000 0.946 55 D CB 0.768 41.585 40.800 0.029 0.000 1.022 55 D HN 0.083 nan 8.370 nan 0.000 0.518 56 c N 2.235 120.842 118.600 0.013 0.000 2.539 56 c HA 0.046 4.617 4.570 0.002 0.000 0.268 56 c C 2.278 176.366 174.090 -0.003 0.000 1.395 56 c CA -0.124 56.203 56.329 -0.004 0.000 1.757 56 c CB -0.469 42.029 42.510 -0.020 0.000 1.851 56 c HN 0.657 nan 8.230 nan 0.000 0.545 57 Q N 0.963 120.766 119.800 0.004 0.000 2.008 57 Q HA -0.110 4.231 4.340 0.002 0.000 0.196 57 Q C 1.881 177.883 176.000 0.003 0.000 0.973 57 Q CA 1.215 57.019 55.803 0.003 0.000 0.826 57 Q CB -0.007 28.735 28.738 0.006 0.000 0.894 57 Q HN 0.548 nan 8.270 nan 0.000 0.439 58 E N 0.349 120.553 120.200 0.005 0.000 2.371 58 E HA -0.031 4.320 4.350 0.002 0.000 0.194 58 E C -0.062 176.540 176.600 0.004 0.000 1.012 58 E CA 0.638 57.040 56.400 0.004 0.000 0.860 58 E CB 0.460 30.162 29.700 0.003 0.000 0.811 58 E HN 0.409 nan 8.360 nan 0.000 0.502 59 E N 0.292 120.497 120.200 0.008 0.000 4.090 59 E HA 0.108 4.459 4.350 0.002 0.000 0.235 59 E C -2.156 174.453 176.600 0.015 0.000 1.187 59 E CA -1.037 55.373 56.400 0.015 0.000 1.308 59 E CB 1.243 30.956 29.700 0.022 0.000 1.222 59 E HN 0.010 nan 8.360 nan 0.000 0.414 60 P HA -0.138 nan 4.420 nan 0.000 0.221 60 P C 0.344 177.636 177.300 -0.014 0.000 1.145 60 P CA 1.172 64.264 63.100 -0.012 0.000 0.795 60 P CB 0.356 32.047 31.700 -0.015 0.000 0.775 61 D N -1.007 119.403 120.400 0.018 0.000 2.349 61 D HA -0.007 4.634 4.640 0.002 0.000 0.215 61 D C 1.248 177.602 176.300 0.091 0.000 1.016 61 D CA 0.757 54.781 54.000 0.039 0.000 0.870 61 D CB -0.015 40.829 40.800 0.073 0.000 0.917 61 D HN 0.262 nan 8.370 nan 0.000 0.524 62 S N -1.314 114.451 115.700 0.109 0.000 2.904 62 S HA 0.100 4.571 4.470 0.002 0.000 0.260 62 S C 0.677 175.380 174.600 0.172 0.000 1.000 62 S CA -0.705 57.655 58.200 0.267 0.000 1.274 62 S CB -1.147 62.261 63.200 0.347 0.000 1.196 62 S HN 0.319 nan 8.310 nan 0.000 0.678 63 c N 1.940 120.567 118.600 0.044 0.000 2.595 63 c HA 0.716 5.288 4.570 0.002 0.000 0.384 63 c C 0.614 174.666 174.090 -0.065 0.000 1.289 63 c CA -1.147 55.190 56.329 0.015 0.000 2.372 63 c CB -0.753 41.760 42.510 0.004 0.000 2.593 63 c HN 0.443 nan 8.230 nan 0.000 0.639 64 I N 4.360 124.910 120.570 -0.033 0.000 2.389 64 I HA 0.289 4.460 4.170 0.002 0.000 0.295 64 I C 0.836 176.912 176.117 -0.069 0.000 1.117 64 I CA 1.102 62.379 61.300 -0.038 0.000 1.317 64 I CB -0.843 37.193 38.000 0.059 0.000 1.431 64 I HN 1.043 nan 8.210 nan 0.000 0.521 65 S N 3.989 119.550 115.700 -0.232 0.000 2.607 65 S HA 0.400 4.871 4.470 0.002 0.000 0.273 65 S C 0.743 174.967 174.600 -0.627 0.000 1.148 65 S CA -0.779 57.034 58.200 -0.646 0.000 0.833 65 S CB 1.955 64.931 63.200 -0.374 0.000 1.130 65 S HN 0.615 nan 8.310 nan 0.000 0.470 66 E N 1.114 120.744 120.200 -0.950 0.000 2.209 66 E HA -0.221 4.130 4.350 0.002 0.000 0.196 66 E C 1.641 178.139 176.600 -0.169 0.000 0.993 66 E CA 1.135 57.334 56.400 -0.335 0.000 0.819 66 E CB -0.245 29.331 29.700 -0.207 0.000 0.745 66 E HN 0.664 nan 8.360 nan 0.000 0.477 67 K N 0.618 120.878 120.400 -0.233 0.000 2.026 67 K HA -0.167 4.155 4.320 0.002 0.000 0.208 67 K C 2.218 178.700 176.600 -0.197 0.000 1.048 67 K CA 1.062 57.228 56.287 -0.202 0.000 0.929 67 K CB -0.150 32.240 32.500 -0.182 0.000 0.713 67 K HN 0.154 nan 8.250 nan 0.000 0.439 68 L N 0.872 121.949 121.223 -0.243 0.000 1.990 68 L HA -0.187 4.154 4.340 0.002 0.000 0.213 68 L C 1.972 178.570 176.870 -0.455 0.000 1.072 68 L CA 1.853 56.446 54.840 -0.411 0.000 0.755 68 L CB -0.639 41.051 42.059 -0.616 0.000 0.889 68 L HN 0.164 nan 8.230 nan 0.000 0.432 69 F N -1.465 118.359 119.950 -0.210 0.000 2.259 69 F HA -0.145 4.383 4.527 0.002 0.000 0.298 69 F C 2.349 178.066 175.800 -0.137 0.000 1.088 69 F CA 1.167 59.075 58.000 -0.152 0.000 1.358 69 F CB -0.478 38.523 39.000 0.002 0.000 1.040 69 F HN 0.055 nan 8.300 nan 0.000 0.505 70 M N -0.271 119.338 119.600 0.014 0.000 2.132 70 M HA -0.182 4.300 4.480 0.002 0.000 0.263 70 M C 2.070 178.379 176.300 0.014 0.000 1.065 70 M CA 1.640 56.937 55.300 -0.005 0.000 1.122 70 M CB -0.525 31.875 32.600 -0.333 0.000 1.365 70 M HN 0.124 nan 8.290 nan 0.000 0.411 71 E N 0.231 120.364 120.200 -0.111 0.000 2.058 71 E HA -0.210 4.142 4.350 0.002 0.000 0.194 71 E C 2.051 178.541 176.600 -0.184 0.000 0.997 71 E CA 1.267 57.589 56.400 -0.131 0.000 0.801 71 E CB -0.193 29.405 29.700 -0.170 0.000 0.746 71 E HN 0.437 nan 8.360 nan 0.000 0.450 72 M N 0.444 119.843 119.600 -0.335 0.000 2.149 72 M HA -0.121 4.360 4.480 0.002 0.000 0.261 72 M C 2.450 178.562 176.300 -0.314 0.000 1.064 72 M CA 1.309 56.297 55.300 -0.519 0.000 1.102 72 M CB -1.169 30.802 32.600 -1.049 0.000 1.369 72 M HN 0.124 nan 8.290 nan 0.000 0.408 73 A N 0.131 122.866 122.820 -0.142 0.000 1.902 73 A HA -0.168 4.153 4.320 0.002 0.000 0.217 73 A C 2.113 179.682 177.584 -0.025 0.000 1.181 73 A CA 1.759 53.776 52.037 -0.033 0.000 0.623 73 A CB -0.654 18.401 19.000 0.091 0.000 0.818 73 A HN 0.536 nan 8.150 nan 0.000 0.443 74 E N -0.075 120.131 120.200 0.010 0.000 2.051 74 E HA -0.143 4.208 4.350 0.002 0.000 0.192 74 E C 1.928 178.529 176.600 0.002 0.000 0.991 74 E CA 1.310 57.713 56.400 0.006 0.000 0.799 74 E CB -0.297 29.422 29.700 0.033 0.000 0.748 74 E HN 0.603 nan 8.360 nan 0.000 0.449 75 L N 0.179 121.391 121.223 -0.018 0.000 2.141 75 L HA -0.158 4.183 4.340 0.002 0.000 0.209 75 L C 2.488 179.460 176.870 0.170 0.000 1.094 75 L CA 0.815 55.678 54.840 0.038 0.000 0.763 75 L CB -0.272 41.773 42.059 -0.023 0.000 0.908 75 L HN 0.243 nan 8.230 nan 0.000 0.437 76 M N -1.099 118.547 119.600 0.076 0.000 2.202 76 M HA -0.210 4.271 4.480 0.002 0.000 0.262 76 M C 2.135 178.570 176.300 0.224 0.000 1.063 76 M CA 1.422 56.842 55.300 0.200 0.000 1.097 76 M CB -0.248 32.390 32.600 0.063 0.000 1.382 76 M HN 0.118 nan 8.290 nan 0.000 0.413 77 V N -0.549 119.428 119.914 0.105 0.000 2.300 77 V HA -0.173 3.948 4.120 0.002 0.000 0.241 77 V C 2.387 178.511 176.094 0.049 0.000 1.034 77 V CA 1.952 64.290 62.300 0.063 0.000 1.021 77 V CB -0.768 31.061 31.823 0.010 0.000 0.662 77 V HN 0.568 nan 8.190 nan 0.000 0.458 78 S N -0.112 115.612 115.700 0.040 0.000 2.442 78 S HA -0.156 4.315 4.470 0.002 0.000 0.236 78 S C 1.502 176.104 174.600 0.003 0.000 1.007 78 S CA 1.306 59.516 58.200 0.016 0.000 0.965 78 S CB -0.290 62.917 63.200 0.010 0.000 0.773 78 S HN 0.615 nan 8.310 nan 0.000 0.504 79 E N 0.561 120.781 120.200 0.034 0.000 2.476 79 E HA 0.263 4.615 4.350 0.002 0.000 0.196 79 E C 1.250 177.657 176.600 -0.321 0.000 1.029 79 E CA 0.456 56.808 56.400 -0.081 0.000 0.896 79 E CB 0.250 29.995 29.700 0.074 0.000 1.012 79 E HN 0.685 nan 8.360 nan 0.000 0.475 80 G N 0.899 109.599 108.800 -0.167 0.000 2.159 80 G HA2 -0.287 3.674 3.960 0.002 0.000 0.256 80 G HA3 -0.287 3.674 3.960 0.002 0.000 0.256 80 G C 0.785 175.595 174.900 -0.151 0.000 0.977 80 G CA 0.416 45.413 45.100 -0.172 0.000 0.652 80 G HN 0.341 nan 8.290 nan 0.000 0.531 81 W N 0.438 121.776 121.300 0.063 0.000 2.358 81 W HA 0.033 4.694 4.660 0.002 0.000 0.303 81 W C 2.606 179.264 176.519 0.230 0.000 1.208 81 W CA 1.610 59.039 57.345 0.140 0.000 1.274 81 W CB -0.203 29.275 29.460 0.030 0.000 1.138 81 W HN 0.381 nan 8.180 nan 0.000 0.515 82 K N 0.628 121.231 120.400 0.339 0.000 2.063 82 K HA -0.216 4.105 4.320 0.002 0.000 0.208 82 K C 1.329 178.019 176.600 0.151 0.000 1.048 82 K CA 2.209 58.629 56.287 0.221 0.000 0.928 82 K CB -0.305 32.275 32.500 0.132 0.000 0.713 82 K HN -0.018 nan 8.250 nan 0.000 0.442 83 D N 0.080 120.541 120.400 0.102 0.000 2.178 83 D HA -0.094 4.547 4.640 0.002 0.000 0.202 83 D C 1.624 177.956 176.300 0.054 0.000 0.974 83 D CA 1.239 55.270 54.000 0.051 0.000 0.841 83 D CB -0.068 40.738 40.800 0.011 0.000 0.953 83 D HN 0.383 nan 8.370 nan 0.000 0.478 84 A N -0.598 122.283 122.820 0.102 0.000 2.066 84 A HA 0.345 4.666 4.320 0.002 0.000 0.218 84 A C 1.909 179.504 177.584 0.018 0.000 1.157 84 A CA 1.589 53.683 52.037 0.095 0.000 0.670 84 A CB -0.095 19.032 19.000 0.212 0.000 0.804 84 A HN 0.318 nan 8.150 nan 0.000 0.453 85 G N -3.280 105.546 108.800 0.043 0.000 2.273 85 G HA2 -0.141 3.820 3.960 0.002 0.000 0.162 85 G HA3 -0.141 3.820 3.960 0.002 0.000 0.162 85 G C -0.126 174.731 174.900 -0.073 0.000 1.006 85 G CA -0.203 44.859 45.100 -0.062 0.000 0.704 85 G HN 0.294 nan 8.290 nan 0.000 0.487 86 Y N 1.975 122.376 120.300 0.168 0.000 2.584 86 Y HA 0.410 4.961 4.550 0.002 0.000 0.351 86 Y C 1.489 177.501 175.900 0.187 0.000 1.030 86 Y CA 0.845 59.064 58.100 0.198 0.000 1.332 86 Y CB 0.768 39.401 38.460 0.288 0.000 1.148 86 Y HN 0.448 nan 8.280 nan 0.000 0.528 87 E N 1.844 122.211 120.200 0.279 0.000 2.508 87 E HA 0.038 4.389 4.350 0.002 0.000 0.217 87 E C -0.930 175.713 176.600 0.071 0.000 0.896 87 E CA -0.068 56.423 56.400 0.151 0.000 1.118 87 E CB 0.220 29.945 29.700 0.040 0.000 1.133 87 E HN 0.560 nan 8.360 nan 0.000 0.526 88 Y N 1.509 121.970 120.300 0.268 0.000 2.425 88 Y HA 0.294 4.845 4.550 0.002 0.000 0.347 88 Y C -0.229 175.913 175.900 0.403 0.000 0.976 88 Y CA -0.915 57.385 58.100 0.334 0.000 1.190 88 Y CB 1.242 39.961 38.460 0.431 0.000 1.136 88 Y HN 0.098 nan 8.280 nan 0.000 0.517 89 L N 5.336 126.805 121.223 0.410 0.000 2.261 89 L HA 0.458 4.799 4.340 0.002 0.000 0.289 89 L C -1.017 176.149 176.870 0.492 0.000 1.059 89 L CA -0.323 54.789 54.840 0.453 0.000 0.816 89 L CB -0.275 41.953 42.059 0.281 0.000 1.191 89 L HN 0.676 nan 8.230 nan 0.000 0.431 90 C N 5.901 125.577 119.300 0.626 0.000 2.322 90 C HA 0.527 4.988 4.460 0.002 0.000 0.324 90 C C 0.352 175.678 174.990 0.560 0.000 1.284 90 C CA -1.232 58.051 59.018 0.441 0.000 1.606 90 C CB 0.247 28.156 27.740 0.281 0.000 2.251 90 C HN 0.690 nan 8.230 nan 0.000 0.502 91 I N 3.252 123.970 120.570 0.247 0.000 2.416 91 I HA 0.163 4.334 4.170 0.002 0.000 0.288 91 I C 0.846 177.159 176.117 0.327 0.000 1.051 91 I CA 0.651 62.100 61.300 0.250 0.000 1.375 91 I CB 0.188 37.920 38.000 -0.445 0.000 1.407 91 I HN 0.704 nan 8.210 nan 0.000 0.516 92 D N 3.894 124.566 120.400 0.453 0.000 2.481 92 D HA 0.068 4.710 4.640 0.002 0.000 0.283 92 D C -0.316 176.045 176.300 0.102 0.000 1.192 92 D CA -0.445 53.596 54.000 0.069 0.000 1.100 92 D CB 0.847 41.431 40.800 -0.359 0.000 1.166 92 D HN 0.420 nan 8.370 nan 0.000 0.584 93 D N -0.984 119.059 120.400 -0.596 0.000 2.378 93 D HA 0.018 4.659 4.640 0.002 0.000 0.238 93 D C 0.154 176.569 176.300 0.192 0.000 1.180 93 D CA 0.149 53.821 54.000 -0.547 0.000 0.895 93 D CB 0.318 40.613 40.800 -0.842 0.000 1.192 93 D HN 0.531 nan 8.370 nan 0.000 0.438 94 c N 1.852 120.428 118.600 -0.039 0.000 4.549 94 c HA -0.116 4.455 4.570 0.002 0.000 0.290 94 c C 1.606 175.608 174.090 -0.146 0.000 1.328 94 c CA 0.040 56.210 56.329 -0.266 0.000 2.002 94 c CB -2.571 40.065 42.510 0.211 0.000 1.238 94 c HN 0.772 nan 8.230 nan 0.000 0.780 95 W N 0.459 121.644 121.300 -0.191 0.000 2.704 95 W HA 0.328 4.989 4.660 0.002 0.000 0.266 95 W C 0.945 177.254 176.519 -0.350 0.000 1.266 95 W CA 0.441 57.630 57.345 -0.259 0.000 1.377 95 W CB -0.856 28.302 29.460 -0.502 0.000 1.082 95 W HN 0.562 nan 8.180 nan 0.000 0.608 96 M N 1.939 120.782 119.600 -1.262 0.000 2.255 96 M HA 0.660 5.141 4.480 0.002 0.000 0.336 96 M C 0.308 176.262 176.300 -0.575 0.000 1.135 96 M CA -0.311 54.326 55.300 -1.105 0.000 1.145 96 M CB 0.699 32.521 32.600 -1.298 0.000 1.473 96 M HN -0.144 nan 8.290 nan 0.000 0.462 97 A N 2.176 124.844 122.820 -0.253 0.000 2.327 97 A HA 0.449 4.771 4.320 0.002 0.000 0.255 97 A C -1.786 175.836 177.584 0.063 0.000 1.099 97 A CA -1.283 50.727 52.037 -0.044 0.000 0.801 97 A CB -0.700 18.305 19.000 0.007 0.000 1.062 97 A HN 0.771 nan 8.150 nan 0.000 0.496 98 P HA 0.024 nan 4.420 nan 0.000 0.229 98 P C -0.121 177.212 177.300 0.053 0.000 1.160 98 P CA 1.087 64.292 63.100 0.175 0.000 0.777 98 P CB 0.247 32.007 31.700 0.100 0.000 0.814 99 Q N -1.571 118.238 119.800 0.014 0.000 2.495 99 Q HA 0.436 4.778 4.340 0.002 0.000 0.287 99 Q C -0.346 175.622 176.000 -0.054 0.000 1.078 99 Q CA -0.794 54.990 55.803 -0.032 0.000 0.793 99 Q CB 1.775 30.497 28.738 -0.026 0.000 1.459 99 Q HN -0.137 nan 8.270 nan 0.000 0.422 100 R N 1.195 121.635 120.500 -0.101 0.000 2.643 100 R HA 0.120 4.461 4.340 0.002 0.000 0.270 100 R C -0.278 175.994 176.300 -0.045 0.000 1.061 100 R CA -0.310 55.724 56.100 -0.110 0.000 1.107 100 R CB 0.054 30.217 30.300 -0.228 0.000 0.999 100 R HN 0.677 nan 8.270 nan 0.000 0.460 101 D N 0.772 121.164 120.400 -0.013 0.000 2.312 101 D HA -0.107 4.534 4.640 0.002 0.000 0.244 101 D C 0.908 177.210 176.300 0.004 0.000 1.328 101 D CA 0.020 54.025 54.000 0.010 0.000 0.965 101 D CB 0.245 41.066 40.800 0.035 0.000 1.140 101 D HN 0.424 nan 8.370 nan 0.000 0.523 102 S N -1.137 114.570 115.700 0.012 0.000 2.399 102 S HA -0.198 4.273 4.470 0.002 0.000 0.231 102 S C 1.150 175.758 174.600 0.014 0.000 1.022 102 S CA 0.719 58.926 58.200 0.012 0.000 0.983 102 S CB -0.496 62.711 63.200 0.012 0.000 0.803 102 S HN 0.506 nan 8.310 nan 0.000 0.480 103 E N 1.521 121.729 120.200 0.013 0.000 2.382 103 E HA 0.196 4.547 4.350 0.002 0.000 0.190 103 E C 1.236 177.848 176.600 0.019 0.000 1.125 103 E CA 0.428 56.835 56.400 0.012 0.000 0.929 103 E CB -0.906 28.797 29.700 0.005 0.000 1.053 103 E HN 0.723 nan 8.360 nan 0.000 0.475 104 G N 2.264 111.079 108.800 0.024 0.000 2.321 104 G HA2 -0.366 3.595 3.960 0.002 0.000 0.287 104 G HA3 -0.366 3.595 3.960 0.002 0.000 0.287 104 G C 0.150 175.011 174.900 -0.064 0.000 1.018 104 G CA 0.448 45.566 45.100 0.030 0.000 0.855 104 G HN 0.247 nan 8.290 nan 0.000 0.507 105 R N -0.911 119.552 120.500 -0.062 0.000 2.457 105 R HA 0.568 4.909 4.340 0.002 0.000 0.284 105 R C 0.881 177.140 176.300 -0.067 0.000 1.024 105 R CA -0.937 55.114 56.100 -0.082 0.000 1.025 105 R CB 1.018 31.294 30.300 -0.039 0.000 1.063 105 R HN 0.227 nan 8.270 nan 0.000 0.493 106 L N 2.940 124.130 121.223 -0.056 0.000 2.485 106 L HA -0.005 4.336 4.340 0.002 0.000 0.275 106 L C 0.351 177.363 176.870 0.236 0.000 1.207 106 L CA 0.563 55.430 54.840 0.045 0.000 0.855 106 L CB 0.044 42.202 42.059 0.165 0.000 1.114 106 L HN 0.426 nan 8.230 nan 0.000 0.485 107 Q N 2.292 122.175 119.800 0.139 0.000 2.365 107 Q HA 0.668 5.009 4.340 0.002 0.000 0.269 107 Q C -0.603 175.488 176.000 0.152 0.000 1.061 107 Q CA -0.993 54.948 55.803 0.230 0.000 0.816 107 Q CB 2.085 30.898 28.738 0.125 0.000 1.325 107 Q HN 0.718 nan 8.270 nan 0.000 0.446 108 A N 1.584 124.565 122.820 0.269 0.000 2.498 108 A HA 0.040 4.361 4.320 0.002 0.000 0.239 108 A C -0.218 177.442 177.584 0.126 0.000 1.068 108 A CA -0.107 52.038 52.037 0.181 0.000 0.766 108 A CB -0.042 18.991 19.000 0.055 0.000 1.003 108 A HN 0.820 nan 8.150 nan 0.000 0.497 109 D N 2.494 122.981 120.400 0.145 0.000 2.531 109 D HA 0.132 4.773 4.640 0.002 0.000 0.239 109 D C -1.352 175.060 176.300 0.186 0.000 1.144 109 D CA -0.683 53.410 54.000 0.154 0.000 0.869 109 D CB 0.807 41.718 40.800 0.185 0.000 1.160 109 D HN 0.209 nan 8.370 nan 0.000 0.484 110 P HA -0.145 nan 4.420 nan 0.000 0.217 110 P C 0.885 178.226 177.300 0.069 0.000 1.150 110 P CA 1.194 64.344 63.100 0.084 0.000 0.832 110 P CB 0.233 31.966 31.700 0.054 0.000 0.787 111 Q N -0.530 119.308 119.800 0.063 0.000 2.083 111 Q HA -0.003 4.338 4.340 0.002 0.000 0.198 111 Q C 2.234 178.242 176.000 0.013 0.000 0.969 111 Q CA 1.426 57.249 55.803 0.034 0.000 0.838 111 Q CB -0.454 28.302 28.738 0.031 0.000 0.900 111 Q HN 0.256 nan 8.270 nan 0.000 0.436 112 R N -1.431 119.090 120.500 0.034 0.000 2.254 112 R HA 0.176 4.517 4.340 0.002 0.000 0.195 112 R C -0.156 175.928 176.300 -0.360 0.000 0.957 112 R CA 0.272 56.303 56.100 -0.115 0.000 1.024 112 R CB 0.532 30.800 30.300 -0.053 0.000 0.952 112 R HN 0.123 nan 8.270 nan 0.000 0.484 113 F N 0.767 120.737 119.950 0.033 0.000 2.564 113 F HA 0.308 4.837 4.527 0.002 0.000 0.329 113 F C -1.738 174.075 175.800 0.021 0.000 1.458 113 F CA -2.178 55.837 58.000 0.024 0.000 1.117 113 F CB 1.554 40.561 39.000 0.013 0.000 1.383 113 F HN -0.171 nan 8.300 nan 0.000 0.571 114 P HA -0.187 nan 4.420 nan 0.000 0.218 114 P C 0.804 178.065 177.300 -0.065 0.000 1.148 114 P CA 1.761 64.871 63.100 0.017 0.000 0.822 114 P CB 0.085 31.761 31.700 -0.039 0.000 0.784 115 H N -1.164 117.907 119.070 0.002 0.000 2.539 115 H HA 0.392 4.949 4.556 0.002 0.000 0.269 115 H C 1.385 176.691 175.328 -0.037 0.000 0.980 115 H CA 0.548 56.586 56.048 -0.018 0.000 1.152 115 H CB -0.619 29.119 29.762 -0.040 0.000 1.407 115 H HN 0.178 nan 8.280 nan 0.000 0.564 116 G N 0.439 109.279 108.800 0.067 0.000 2.855 116 G HA2 -0.252 3.709 3.960 0.002 0.000 0.352 116 G HA3 -0.252 3.709 3.960 0.002 0.000 0.352 116 G C 0.708 175.460 174.900 -0.247 0.000 1.415 116 G CA -0.133 44.910 45.100 -0.095 0.000 0.871 116 G HN 0.163 nan 8.290 nan 0.000 0.543 117 I N 0.482 120.654 120.570 -0.665 0.000 2.333 117 I HA -0.033 4.138 4.170 0.002 0.000 0.246 117 I C 2.860 178.630 176.117 -0.578 0.000 1.106 117 I CA 1.854 62.666 61.300 -0.813 0.000 1.411 117 I CB -1.240 35.866 38.000 -1.491 0.000 1.082 117 I HN 0.780 nan 8.210 nan 0.000 0.420 118 R N 1.181 121.297 120.500 -0.641 0.000 2.136 118 R HA -0.260 4.081 4.340 0.002 0.000 0.242 118 R C 2.287 178.540 176.300 -0.078 0.000 1.131 118 R CA 2.181 58.166 56.100 -0.191 0.000 0.937 118 R CB -0.274 30.015 30.300 -0.018 0.000 0.863 118 R HN 0.416 nan 8.270 nan 0.000 0.435 119 Q N -0.104 119.658 119.800 -0.064 0.000 2.084 119 Q HA -0.178 4.163 4.340 0.002 0.000 0.202 119 Q C 2.234 178.230 176.000 -0.007 0.000 0.978 119 Q CA 1.454 57.258 55.803 0.001 0.000 0.844 119 Q CB -0.103 28.658 28.738 0.040 0.000 0.898 119 Q HN 0.294 nan 8.270 nan 0.000 0.426 120 L N 0.589 121.776 121.223 -0.059 0.000 2.012 120 L HA -0.172 4.169 4.340 0.002 0.000 0.210 120 L C 2.150 178.982 176.870 -0.063 0.000 1.073 120 L CA 2.200 57.011 54.840 -0.048 0.000 0.748 120 L CB -0.807 41.202 42.059 -0.084 0.000 0.891 120 L HN 0.131 nan 8.230 nan 0.000 0.431 121 A N -0.717 122.014 122.820 -0.149 0.000 1.933 121 A HA -0.242 4.079 4.320 0.002 0.000 0.218 121 A C 2.070 179.469 177.584 -0.308 0.000 1.175 121 A CA 1.990 53.860 52.037 -0.279 0.000 0.628 121 A CB -0.862 18.042 19.000 -0.161 0.000 0.814 121 A HN 0.600 nan 8.150 nan 0.000 0.444 122 N N -1.487 117.187 118.700 -0.043 0.000 2.058 122 N HA -0.162 4.579 4.740 0.002 0.000 0.191 122 N C 1.547 177.092 175.510 0.059 0.000 1.037 122 N CA 1.652 54.742 53.050 0.067 0.000 0.848 122 N CB -0.552 37.992 38.487 0.096 0.000 1.021 122 N HN 0.581 nan 8.380 nan 0.000 0.422 123 Y N 1.546 121.809 120.300 -0.062 0.000 2.040 123 Y HA -0.278 4.273 4.550 0.002 0.000 0.275 123 Y C 2.197 178.063 175.900 -0.057 0.000 1.171 123 Y CA 1.465 59.532 58.100 -0.055 0.000 1.123 123 Y CB -0.718 37.700 38.460 -0.070 0.000 0.963 123 Y HN -0.142 nan 8.280 nan 0.000 0.493 124 V N 0.172 120.057 119.914 -0.049 0.000 2.282 124 V HA -0.415 3.706 4.120 0.002 0.000 0.249 124 V C 2.161 178.188 176.094 -0.112 0.000 1.057 124 V CA 2.570 64.794 62.300 -0.126 0.000 1.032 124 V CB -0.976 30.766 31.823 -0.135 0.000 0.645 124 V HN 0.574 nan 8.190 nan 0.000 0.447 125 H N 0.336 119.382 119.070 -0.041 0.000 2.387 125 H HA -0.137 4.420 4.556 0.002 0.000 0.299 125 H C 2.508 177.793 175.328 -0.071 0.000 1.090 125 H CA 1.408 57.431 56.048 -0.043 0.000 1.332 125 H CB -0.082 29.674 29.762 -0.009 0.000 1.386 125 H HN 0.609 nan 8.280 nan 0.000 0.516 126 S N 0.690 116.395 115.700 0.007 0.000 2.419 126 S HA -0.116 4.355 4.470 0.002 0.000 0.233 126 S C 1.716 176.248 174.600 -0.115 0.000 1.016 126 S CA 0.887 59.049 58.200 -0.063 0.000 0.974 126 S CB 0.033 63.168 63.200 -0.108 0.000 0.786 126 S HN 0.196 nan 8.310 nan 0.000 0.492 127 K N 1.020 121.320 120.400 -0.168 0.000 2.459 127 K HA 0.259 4.580 4.320 0.002 0.000 0.193 127 K C 1.518 178.083 176.600 -0.059 0.000 1.030 127 K CA 0.607 56.807 56.287 -0.144 0.000 1.026 127 K CB -0.886 31.500 32.500 -0.189 0.000 0.809 127 K HN 0.651 nan 8.250 nan 0.000 0.504 128 G N 0.896 109.681 108.800 -0.024 0.000 2.141 128 G HA2 -0.241 3.720 3.960 0.002 0.000 0.242 128 G HA3 -0.241 3.720 3.960 0.002 0.000 0.242 128 G C -0.006 174.898 174.900 0.006 0.000 0.982 128 G CA 0.083 45.182 45.100 -0.001 0.000 0.662 128 G HN 0.208 nan 8.290 nan 0.000 0.527 129 L N -0.159 121.071 121.223 0.011 0.000 2.365 129 L HA 0.717 5.058 4.340 0.002 0.000 0.267 129 L C 0.546 177.433 176.870 0.028 0.000 1.033 129 L CA -1.172 53.667 54.840 -0.001 0.000 0.802 129 L CB 1.130 43.193 42.059 0.008 0.000 1.267 129 L HN -0.008 nan 8.230 nan 0.000 0.457 130 K N 1.131 121.481 120.400 -0.083 0.000 2.281 130 K HA 0.600 4.921 4.320 0.002 0.000 0.242 130 K C -1.315 175.291 176.600 0.010 0.000 0.971 130 K CA -0.946 55.316 56.287 -0.041 0.000 0.834 130 K CB 2.471 34.761 32.500 -0.350 0.000 1.181 130 K HN 0.179 nan 8.250 nan 0.000 0.435 131 L N 0.589 121.850 121.223 0.063 0.000 2.295 131 L HA 0.521 4.862 4.340 0.002 0.000 0.285 131 L C -0.192 176.776 176.870 0.163 0.000 1.035 131 L CA 0.157 55.031 54.840 0.056 0.000 0.806 131 L CB 1.538 43.535 42.059 -0.102 0.000 1.214 131 L HN 0.821 nan 8.230 nan 0.000 0.426 132 G N 4.962 113.868 108.800 0.176 0.000 2.400 132 G HA2 0.660 4.621 3.960 0.002 0.000 0.333 132 G HA3 0.660 4.621 3.960 0.002 0.000 0.333 132 G C -1.333 173.531 174.900 -0.060 0.000 1.143 132 G CA -0.395 44.791 45.100 0.143 0.000 0.914 132 G HN 0.737 nan 8.290 nan 0.000 0.480 133 I N -0.423 120.056 120.570 -0.151 0.000 3.264 133 I HA 0.694 4.865 4.170 0.002 0.000 0.315 133 I C -1.869 174.191 176.117 -0.096 0.000 1.154 133 I CA -1.558 59.544 61.300 -0.331 0.000 0.962 133 I CB 2.749 40.317 38.000 -0.720 0.000 1.265 133 I HN 0.540 nan 8.210 nan 0.000 0.463 134 Y N 3.408 123.662 120.300 -0.077 0.000 2.391 134 Y HA 0.808 5.359 4.550 0.002 0.000 0.341 134 Y C -0.858 175.316 175.900 0.456 0.000 0.965 134 Y CA -0.327 57.900 58.100 0.212 0.000 1.067 134 Y CB 1.573 40.187 38.460 0.255 0.000 1.199 134 Y HN 0.652 nan 8.280 nan 0.000 0.450 135 A N 4.099 126.934 122.820 0.025 0.000 2.524 135 A HA 0.653 4.974 4.320 0.002 0.000 0.286 135 A C -2.013 175.490 177.584 -0.135 0.000 1.203 135 A CA -0.724 51.487 52.037 0.289 0.000 0.736 135 A CB 1.847 21.304 19.000 0.762 0.000 1.322 135 A HN 0.720 nan 8.150 nan 0.000 0.424 136 D N -1.243 119.124 120.400 -0.055 0.000 2.879 136 D HA 0.403 5.044 4.640 0.002 0.000 0.236 136 D C 0.358 176.276 176.300 -0.637 0.000 1.171 136 D CA -0.165 53.561 54.000 -0.456 0.000 0.868 136 D CB 2.244 42.956 40.800 -0.146 0.000 1.598 136 D HN 0.366 nan 8.370 nan 0.000 0.497 137 V N 3.044 122.250 119.914 -1.180 0.000 2.626 137 V HA 0.208 4.329 4.120 0.002 0.000 0.252 137 V C 1.121 177.126 176.094 -0.149 0.000 1.067 137 V CA 1.990 63.777 62.300 -0.854 0.000 1.081 137 V CB -0.566 30.502 31.823 -1.259 0.000 0.686 137 V HN 0.574 nan 8.190 nan 0.000 0.468 138 G N -0.933 107.750 108.800 -0.195 0.000 2.543 138 G HA2 0.104 4.065 3.960 0.002 0.000 0.267 138 G HA3 0.104 4.065 3.960 0.002 0.000 0.267 138 G C 0.559 175.476 174.900 0.027 0.000 1.406 138 G CA 0.066 45.119 45.100 -0.079 0.000 1.048 138 G HN 0.283 nan 8.290 nan 0.000 0.548 139 N N -0.294 118.398 118.700 -0.013 0.000 2.396 139 N HA 0.016 4.758 4.740 0.002 0.000 0.180 139 N C 0.349 175.827 175.510 -0.052 0.000 1.028 139 N CA 0.965 54.016 53.050 0.001 0.000 0.893 139 N CB 0.102 38.551 38.487 -0.063 0.000 0.967 139 N HN 0.368 nan 8.380 nan 0.000 0.440 140 K N -0.339 120.018 120.400 -0.072 0.000 2.532 140 K HA 0.201 4.522 4.320 0.002 0.000 0.265 140 K C -0.457 176.191 176.600 0.079 0.000 0.948 140 K CA -0.590 55.618 56.287 -0.133 0.000 0.842 140 K CB 2.135 34.297 32.500 -0.564 0.000 1.392 140 K HN -0.051 nan 8.250 nan 0.000 0.436 141 T N -2.240 112.398 114.554 0.138 0.000 2.802 141 T HA 0.016 4.367 4.350 0.002 0.000 0.305 141 T C 1.475 176.371 174.700 0.327 0.000 1.053 141 T CA -0.461 61.810 62.100 0.284 0.000 1.058 141 T CB 0.423 69.553 68.868 0.436 0.000 0.988 141 T HN 0.689 nan 8.240 nan 0.000 0.539 142 c N 1.383 120.176 118.600 0.322 0.000 2.413 142 c HA 0.013 4.584 4.570 0.002 0.000 0.277 142 c C 3.260 177.520 174.090 0.283 0.000 1.265 142 c CA 0.906 57.407 56.329 0.286 0.000 1.752 142 c CB -2.014 40.580 42.510 0.139 0.000 1.998 142 c HN 1.031 nan 8.230 nan 0.000 0.489 143 A N -0.747 122.215 122.820 0.237 0.000 2.168 143 A HA 0.365 4.686 4.320 0.002 0.000 0.215 143 A C 1.885 179.482 177.584 0.023 0.000 1.152 143 A CA 1.708 53.884 52.037 0.231 0.000 0.716 143 A CB -0.631 18.612 19.000 0.405 0.000 0.794 143 A HN 1.297 nan 8.150 nan 0.000 0.465 144 G N -2.977 105.805 108.800 -0.029 0.000 2.192 144 G HA2 -0.151 3.810 3.960 0.002 0.000 0.193 144 G HA3 -0.151 3.810 3.960 0.002 0.000 0.193 144 G C -0.002 174.655 174.900 -0.405 0.000 0.999 144 G CA -0.103 44.822 45.100 -0.293 0.000 0.659 144 G HN 0.262 nan 8.290 nan 0.000 0.503 145 F N 1.090 121.003 119.950 -0.062 0.000 2.368 145 F HA 0.559 5.087 4.527 0.002 0.000 0.315 145 F C -1.637 174.099 175.800 -0.107 0.000 1.145 145 F CA -2.335 55.609 58.000 -0.094 0.000 1.095 145 F CB 0.313 39.246 39.000 -0.112 0.000 1.286 145 F HN -0.217 nan 8.300 nan 0.000 0.530 146 P HA 0.040 nan 4.420 nan 0.000 0.260 146 P C -0.074 177.234 177.300 0.013 0.000 1.185 146 P CA 0.261 63.347 63.100 -0.024 0.000 0.763 146 P CB 0.022 31.667 31.700 -0.091 0.000 0.776 147 G N 1.938 110.743 108.800 0.007 0.000 2.616 147 G HA2 0.196 4.157 3.960 0.002 0.000 0.268 147 G HA3 0.196 4.157 3.960 0.002 0.000 0.268 147 G C 0.667 175.618 174.900 0.086 0.000 1.213 147 G CA -0.379 44.757 45.100 0.060 0.000 0.926 147 G HN 0.352 nan 8.290 nan 0.000 0.523 148 S N -0.807 114.999 115.700 0.177 0.000 2.556 148 S HA 0.128 4.599 4.470 0.002 0.000 0.216 148 S C 0.352 174.899 174.600 -0.087 0.000 0.970 148 S CA -0.569 57.749 58.200 0.198 0.000 0.912 148 S CB -0.159 63.353 63.200 0.520 0.000 0.790 148 S HN 0.436 nan 8.310 nan 0.000 0.504 149 F N 2.902 122.747 119.950 -0.173 0.000 2.602 149 F HA 0.397 4.926 4.527 0.002 0.000 0.385 149 F C 1.348 176.925 175.800 -0.370 0.000 1.063 149 F CA 0.889 58.644 58.000 -0.408 0.000 1.233 149 F CB -0.075 38.841 39.000 -0.141 0.000 1.067 149 F HN 0.292 nan 8.300 nan 0.000 0.564 150 G N 4.615 112.569 108.800 -1.411 0.000 2.179 150 G HA2 -0.362 3.599 3.960 0.002 0.000 0.260 150 G HA3 -0.362 3.599 3.960 0.002 0.000 0.260 150 G C 0.028 174.276 174.900 -1.088 0.000 0.977 150 G CA 0.514 44.937 45.100 -1.129 0.000 0.641 150 G HN 0.770 nan 8.290 nan 0.000 0.533 151 Y N -1.405 118.484 120.300 -0.685 0.000 2.779 151 Y HA 0.381 4.932 4.550 0.002 0.000 0.251 151 Y C 1.881 177.570 175.900 -0.352 0.000 1.145 151 Y CA -0.709 57.144 58.100 -0.412 0.000 1.201 151 Y CB 0.075 38.372 38.460 -0.272 0.000 1.281 151 Y HN 0.151 nan 8.280 nan 0.000 0.563 152 Y N 0.703 120.857 120.300 -0.244 0.000 2.114 152 Y HA -0.302 4.250 4.550 0.002 0.000 0.282 152 Y C 1.972 177.694 175.900 -0.297 0.000 1.165 152 Y CA 1.359 59.265 58.100 -0.323 0.000 1.148 152 Y CB -0.559 37.520 38.460 -0.635 0.000 0.972 152 Y HN 0.223 nan 8.280 nan 0.000 0.504 153 D N -0.093 120.234 120.400 -0.121 0.000 2.084 153 D HA -0.151 4.490 4.640 0.002 0.000 0.196 153 D C 2.365 178.583 176.300 -0.137 0.000 0.985 153 D CA 1.514 55.458 54.000 -0.092 0.000 0.826 153 D CB -0.398 40.376 40.800 -0.043 0.000 0.978 153 D HN 0.305 nan 8.370 nan 0.000 0.456 154 I N 1.639 122.128 120.570 -0.134 0.000 2.151 154 I HA -0.287 3.885 4.170 0.002 0.000 0.243 154 I C 2.032 177.982 176.117 -0.277 0.000 1.080 154 I CA 1.250 62.460 61.300 -0.150 0.000 1.339 154 I CB -0.226 37.744 38.000 -0.050 0.000 1.039 154 I HN -0.106 nan 8.210 nan 0.000 0.409 155 D N 0.872 121.087 120.400 -0.308 0.000 2.117 155 D HA -0.116 4.525 4.640 0.002 0.000 0.198 155 D C 2.273 178.044 176.300 -0.881 0.000 0.982 155 D CA 1.551 55.169 54.000 -0.637 0.000 0.828 155 D CB -0.286 40.257 40.800 -0.428 0.000 0.967 155 D HN 0.352 nan 8.370 nan 0.000 0.464 156 A N 1.125 123.687 122.820 -0.431 0.000 1.873 156 A HA -0.240 4.081 4.320 0.002 0.000 0.218 156 A C 2.136 179.581 177.584 -0.231 0.000 1.193 156 A CA 1.517 53.408 52.037 -0.243 0.000 0.629 156 A CB -0.566 18.348 19.000 -0.144 0.000 0.826 156 A HN 0.090 nan 8.150 nan 0.000 0.447 157 Q N -0.560 119.097 119.800 -0.240 0.000 2.084 157 Q HA -0.131 4.210 4.340 0.002 0.000 0.202 157 Q C 2.278 178.092 176.000 -0.309 0.000 0.978 157 Q CA 2.106 57.785 55.803 -0.206 0.000 0.844 157 Q CB -1.002 27.637 28.738 -0.165 0.000 0.898 157 Q HN 0.733 nan 8.270 nan 0.000 0.426 158 T N 0.932 115.182 114.554 -0.507 0.000 2.746 158 T HA -0.105 4.246 4.350 0.002 0.000 0.267 158 T C 1.584 175.797 174.700 -0.811 0.000 1.039 158 T CA 1.159 62.791 62.100 -0.780 0.000 1.142 158 T CB -0.292 68.010 68.868 -0.943 0.000 0.866 158 T HN 0.111 nan 8.240 nan 0.000 0.444 159 F N 1.988 121.685 119.950 -0.422 0.000 2.075 159 F HA 0.117 4.645 4.527 0.002 0.000 0.297 159 F C 2.799 178.572 175.800 -0.044 0.000 1.113 159 F CA 0.172 58.076 58.000 -0.160 0.000 1.218 159 F CB -1.598 37.385 39.000 -0.028 0.000 0.984 159 F HN 0.148 nan 8.300 nan 0.000 0.472 160 A N -0.069 122.822 122.820 0.117 0.000 1.908 160 A HA -0.277 4.044 4.320 0.002 0.000 0.218 160 A C 1.935 179.566 177.584 0.079 0.000 1.181 160 A CA 2.125 54.218 52.037 0.094 0.000 0.627 160 A CB -1.268 17.754 19.000 0.038 0.000 0.818 160 A HN 0.400 nan 8.150 nan 0.000 0.445 161 D N -1.335 119.059 120.400 -0.011 0.000 2.108 161 D HA -0.228 4.413 4.640 0.002 0.000 0.190 161 D C 1.679 178.086 176.300 0.178 0.000 0.995 161 D CA 1.800 55.807 54.000 0.011 0.000 0.834 161 D CB -0.253 40.473 40.800 -0.124 0.000 0.967 161 D HN 0.544 nan 8.370 nan 0.000 0.446 162 W N 0.103 121.458 121.300 0.092 0.000 2.331 162 W HA 0.063 4.724 4.660 0.002 0.000 0.291 162 W C 1.893 178.473 176.519 0.100 0.000 1.214 162 W CA 1.845 59.241 57.345 0.084 0.000 1.228 162 W CB -1.050 28.456 29.460 0.076 0.000 1.135 162 W HN 0.416 nan 8.180 nan 0.000 0.537 163 G N -1.488 107.527 108.800 0.359 0.000 2.143 163 G HA2 -0.208 3.753 3.960 0.002 0.000 0.175 163 G HA3 -0.208 3.753 3.960 0.002 0.000 0.175 163 G C -0.040 175.065 174.900 0.341 0.000 1.004 163 G CA -0.189 45.110 45.100 0.331 0.000 0.671 163 G HN 0.021 nan 8.290 nan 0.000 0.512 164 V N 1.035 121.115 119.914 0.276 0.000 2.814 164 V HA 0.153 4.274 4.120 0.002 0.000 0.307 164 V C 1.069 177.294 176.094 0.217 0.000 1.089 164 V CA 1.402 63.817 62.300 0.192 0.000 1.212 164 V CB 1.022 32.926 31.823 0.134 0.000 0.912 164 V HN 0.399 nan 8.190 nan 0.000 0.497 165 D N 2.624 123.168 120.400 0.240 0.000 2.474 165 D HA 0.270 4.911 4.640 0.002 0.000 0.213 165 D C -0.014 176.501 176.300 0.358 0.000 1.120 165 D CA 0.240 54.424 54.000 0.306 0.000 0.836 165 D CB 1.521 42.529 40.800 0.346 0.000 1.019 165 D HN 0.383 nan 8.370 nan 0.000 0.507 166 L N 0.932 122.322 121.223 0.278 0.000 2.513 166 L HA 0.444 4.785 4.340 0.002 0.000 0.261 166 L C -2.286 174.647 176.870 0.105 0.000 0.945 166 L CA -0.880 54.093 54.840 0.222 0.000 0.848 166 L CB 2.673 44.895 42.059 0.272 0.000 1.334 166 L HN -0.234 nan 8.230 nan 0.000 0.407 167 L N 4.267 125.559 121.223 0.115 0.000 2.376 167 L HA 0.519 4.861 4.340 0.002 0.000 0.275 167 L C -0.928 176.019 176.870 0.127 0.000 0.987 167 L CA -0.190 54.696 54.840 0.077 0.000 0.828 167 L CB 1.566 43.694 42.059 0.116 0.000 1.249 167 L HN 0.619 nan 8.230 nan 0.000 0.409 168 K N 4.457 124.910 120.400 0.088 0.000 2.248 168 K HA 0.326 4.647 4.320 0.002 0.000 0.281 168 K C -1.647 175.017 176.600 0.107 0.000 1.054 168 K CA -0.418 55.923 56.287 0.090 0.000 0.903 168 K CB 0.565 33.113 32.500 0.081 0.000 1.077 168 K HN 0.522 nan 8.250 nan 0.000 0.474 169 F N 4.128 124.049 119.950 -0.048 0.000 2.382 169 F HA 0.253 4.782 4.527 0.002 0.000 0.361 169 F C -0.174 175.643 175.800 0.029 0.000 1.109 169 F CA -1.313 56.669 58.000 -0.031 0.000 1.031 169 F CB 0.910 40.003 39.000 0.154 0.000 1.234 169 F HN 0.579 nan 8.300 nan 0.000 0.445 170 D N 2.223 122.410 120.400 -0.356 0.000 2.348 170 D HA 0.414 5.056 4.640 0.002 0.000 0.249 170 D C 1.010 177.092 176.300 -0.364 0.000 1.110 170 D CA 0.033 53.912 54.000 -0.202 0.000 0.967 170 D CB 1.930 42.613 40.800 -0.195 0.000 1.139 170 D HN 0.673 nan 8.370 nan 0.000 0.466 171 G N -0.136 108.394 108.800 -0.450 0.000 3.020 171 G HA2 0.030 3.992 3.960 0.002 0.000 0.217 171 G HA3 0.030 3.992 3.960 0.002 0.000 0.217 171 G C 0.664 174.936 174.900 -1.047 0.000 1.144 171 G CA -0.020 44.470 45.100 -1.017 0.000 0.760 171 G HN 0.544 nan 8.290 nan 0.000 0.548 172 c N 0.426 118.633 118.600 -0.655 0.000 2.674 172 c HA 0.108 4.680 4.570 0.002 0.000 0.405 172 c C 0.624 174.604 174.090 -0.183 0.000 1.285 172 c CA 0.282 56.411 56.329 -0.334 0.000 1.845 172 c CB -1.135 41.345 42.510 -0.051 0.000 2.689 172 c HN 0.676 nan 8.230 nan 0.000 0.643 173 Y N -0.756 119.454 120.300 -0.149 0.000 3.001 173 Y HA -0.216 4.335 4.550 0.002 0.000 0.199 173 Y C 0.583 176.365 175.900 -0.198 0.000 1.320 173 Y CA 0.495 58.512 58.100 -0.138 0.000 0.974 173 Y CB -1.570 36.826 38.460 -0.107 0.000 1.291 173 Y HN 0.794 nan 8.280 nan 0.000 0.465 174 C N 2.076 121.292 119.300 -0.140 0.000 2.345 174 C HA 0.394 4.855 4.460 0.002 0.000 0.323 174 C C 1.501 176.398 174.990 -0.155 0.000 1.276 174 C CA -0.318 58.587 59.018 -0.188 0.000 1.543 174 C CB 0.312 27.922 27.740 -0.217 0.000 2.211 174 C HN 0.682 nan 8.230 nan 0.000 0.493 175 D N 3.063 123.352 120.400 -0.184 0.000 2.183 175 D HA 0.019 4.660 4.640 0.002 0.000 0.203 175 D C 0.710 176.941 176.300 -0.115 0.000 0.969 175 D CA 1.248 55.167 54.000 -0.135 0.000 0.842 175 D CB -0.017 40.691 40.800 -0.153 0.000 0.957 175 D HN 0.624 nan 8.370 nan 0.000 0.484 176 S N -1.712 113.902 115.700 -0.142 0.000 2.638 176 S HA 0.456 4.927 4.470 0.002 0.000 0.274 176 S C 0.469 174.964 174.600 -0.176 0.000 1.157 176 S CA -0.942 57.165 58.200 -0.154 0.000 0.826 176 S CB 0.914 64.031 63.200 -0.139 0.000 1.139 176 S HN 0.011 nan 8.310 nan 0.000 0.474 177 L N 0.638 121.715 121.223 -0.245 0.000 2.179 177 L HA 0.133 4.474 4.340 0.002 0.000 0.208 177 L C 2.697 179.466 176.870 -0.169 0.000 1.096 177 L CA 1.078 55.785 54.840 -0.221 0.000 0.779 177 L CB -0.543 41.314 42.059 -0.338 0.000 0.922 177 L HN 0.865 nan 8.230 nan 0.000 0.443 178 E N 0.813 120.917 120.200 -0.161 0.000 2.049 178 E HA -0.259 4.093 4.350 0.002 0.000 0.198 178 E C 1.932 178.470 176.600 -0.103 0.000 1.007 178 E CA 1.825 58.158 56.400 -0.112 0.000 0.809 178 E CB 0.007 29.654 29.700 -0.088 0.000 0.749 178 E HN 0.439 nan 8.360 nan 0.000 0.450 179 N N -0.232 118.411 118.700 -0.095 0.000 2.058 179 N HA -0.195 4.546 4.740 0.002 0.000 0.191 179 N C 1.977 177.422 175.510 -0.108 0.000 1.037 179 N CA 0.937 53.952 53.050 -0.058 0.000 0.848 179 N CB -0.181 38.250 38.487 -0.093 0.000 1.021 179 N HN 0.058 nan 8.380 nan 0.000 0.422 180 L N 1.635 122.762 121.223 -0.159 0.000 1.991 180 L HA -0.296 4.045 4.340 0.002 0.000 0.221 180 L C 2.282 178.953 176.870 -0.332 0.000 1.079 180 L CA 2.171 56.891 54.840 -0.199 0.000 0.778 180 L CB -0.749 41.230 42.059 -0.133 0.000 0.893 180 L HN 0.143 nan 8.230 nan 0.000 0.437 181 A N -1.258 121.318 122.820 -0.406 0.000 1.908 181 A HA -0.257 4.064 4.320 0.002 0.000 0.218 181 A C 2.016 179.267 177.584 -0.556 0.000 1.181 181 A CA 2.069 53.700 52.037 -0.677 0.000 0.627 181 A CB -0.916 17.934 19.000 -0.250 0.000 0.818 181 A HN 0.619 nan 8.150 nan 0.000 0.445 182 D N -0.468 119.761 120.400 -0.285 0.000 2.077 182 D HA -0.060 4.581 4.640 0.002 0.000 0.196 182 D C 2.203 178.384 176.300 -0.198 0.000 0.986 182 D CA 1.562 55.450 54.000 -0.186 0.000 0.829 182 D CB -0.925 39.850 40.800 -0.042 0.000 0.983 182 D HN 0.379 nan 8.370 nan 0.000 0.453 183 G N -0.221 108.477 108.800 -0.171 0.000 2.513 183 G HA2 -0.322 3.639 3.960 0.002 0.000 0.219 183 G HA3 -0.322 3.639 3.960 0.002 0.000 0.219 183 G C 1.513 176.135 174.900 -0.463 0.000 1.160 183 G CA 0.913 45.786 45.100 -0.377 0.000 0.767 183 G HN 0.256 nan 8.290 nan 0.000 0.571 184 Y N 0.909 121.013 120.300 -0.326 0.000 2.145 184 Y HA -0.055 4.497 4.550 0.002 0.000 0.286 184 Y C 2.941 178.736 175.900 -0.174 0.000 1.145 184 Y CA 1.745 59.738 58.100 -0.178 0.000 1.148 184 Y CB -0.198 37.929 38.460 -0.554 0.000 0.981 184 Y HN 0.145 nan 8.280 nan 0.000 0.507 185 K N -1.264 118.948 120.400 -0.312 0.000 2.097 185 K HA -0.201 4.120 4.320 0.002 0.000 0.205 185 K C 1.979 178.497 176.600 -0.137 0.000 1.050 185 K CA 1.532 57.551 56.287 -0.446 0.000 0.938 185 K CB -0.349 31.712 32.500 -0.731 0.000 0.718 185 K HN 0.475 nan 8.250 nan 0.000 0.442 186 H N -0.242 118.661 119.070 -0.278 0.000 2.293 186 H HA -0.135 4.422 4.556 0.002 0.000 0.300 186 H C 2.162 177.317 175.328 -0.289 0.000 1.082 186 H CA 1.605 57.506 56.048 -0.244 0.000 1.308 186 H CB 0.136 29.738 29.762 -0.265 0.000 1.375 186 H HN 0.023 nan 8.280 nan 0.000 0.495 187 M N 0.106 119.509 119.600 -0.328 0.000 2.149 187 M HA -0.169 4.312 4.480 0.002 0.000 0.261 187 M C 2.505 178.511 176.300 -0.489 0.000 1.064 187 M CA 1.526 56.548 55.300 -0.463 0.000 1.102 187 M CB -0.546 31.607 32.600 -0.745 0.000 1.369 187 M HN 0.169 nan 8.290 nan 0.000 0.408 188 S N -0.248 115.196 115.700 -0.427 0.000 2.359 188 S HA -0.137 4.334 4.470 0.002 0.000 0.224 188 S C 1.793 176.305 174.600 -0.147 0.000 1.035 188 S CA 1.740 59.702 58.200 -0.397 0.000 1.018 188 S CB -0.393 62.915 63.200 0.180 0.000 0.876 188 S HN 0.600 nan 8.310 nan 0.000 0.448 189 L N 0.915 122.130 121.223 -0.013 0.000 2.044 189 L HA 0.066 4.407 4.340 0.002 0.000 0.205 189 L C 2.928 179.787 176.870 -0.018 0.000 1.075 189 L CA 1.029 55.876 54.840 0.012 0.000 0.747 189 L CB -0.816 41.266 42.059 0.039 0.000 0.903 189 L HN 0.339 nan 8.230 nan 0.000 0.435 190 A N 0.700 123.521 122.820 0.001 0.000 1.873 190 A HA -0.224 4.097 4.320 0.002 0.000 0.218 190 A C 2.317 179.859 177.584 -0.070 0.000 1.193 190 A CA 1.839 53.871 52.037 -0.009 0.000 0.629 190 A CB -0.951 18.042 19.000 -0.013 0.000 0.826 190 A HN 0.349 nan 8.150 nan 0.000 0.447 191 L N -0.239 120.902 121.223 -0.137 0.000 2.012 191 L HA -0.267 4.075 4.340 0.002 0.000 0.210 191 L C 2.699 179.531 176.870 -0.063 0.000 1.073 191 L CA 1.816 56.587 54.840 -0.116 0.000 0.748 191 L CB -0.702 41.231 42.059 -0.209 0.000 0.891 191 L HN 0.621 nan 8.230 nan 0.000 0.431 192 N N 0.522 119.183 118.700 -0.065 0.000 2.069 192 N HA -0.229 4.512 4.740 0.002 0.000 0.191 192 N C 1.990 177.489 175.510 -0.018 0.000 1.031 192 N CA 1.501 54.533 53.050 -0.029 0.000 0.852 192 N CB 0.030 38.503 38.487 -0.023 0.000 1.018 192 N HN 0.318 nan 8.380 nan 0.000 0.423 193 R N -0.106 120.382 120.500 -0.021 0.000 2.120 193 R HA -0.080 4.261 4.340 0.002 0.000 0.234 193 R C 2.228 178.518 176.300 -0.016 0.000 1.123 193 R CA 1.686 57.776 56.100 -0.016 0.000 0.975 193 R CB -0.567 29.725 30.300 -0.014 0.000 0.866 193 R HN 0.478 nan 8.270 nan 0.000 0.446 194 T N -2.621 111.922 114.554 -0.020 0.000 2.977 194 T HA -0.039 4.312 4.350 0.002 0.000 0.271 194 T C 1.598 176.298 174.700 -0.001 0.000 1.105 194 T CA 1.152 63.243 62.100 -0.015 0.000 1.116 194 T CB -0.093 68.767 68.868 -0.014 0.000 0.878 194 T HN 0.463 nan 8.240 nan 0.000 0.509 195 G N 1.317 110.119 108.800 0.002 0.000 2.184 195 G HA2 -0.329 3.633 3.960 0.002 0.000 0.264 195 G HA3 -0.329 3.633 3.960 0.002 0.000 0.264 195 G C 0.159 175.072 174.900 0.021 0.000 0.975 195 G CA 0.308 45.414 45.100 0.010 0.000 0.642 195 G HN 0.909 nan 8.290 nan 0.000 0.536 196 R N 0.827 121.345 120.500 0.030 0.000 2.404 196 R HA 0.564 4.905 4.340 0.002 0.000 0.291 196 R C 0.165 176.502 176.300 0.061 0.000 1.025 196 R CA -0.113 56.015 56.100 0.048 0.000 0.991 196 R CB 0.527 30.865 30.300 0.063 0.000 1.053 196 R HN 0.103 nan 8.270 nan 0.000 0.479 197 S N 4.452 120.195 115.700 0.072 0.000 2.498 197 S HA 0.214 4.686 4.470 0.002 0.000 0.281 197 S C -0.212 174.467 174.600 0.132 0.000 1.265 197 S CA 0.073 58.331 58.200 0.096 0.000 1.071 197 S CB -0.012 63.249 63.200 0.102 0.000 0.894 197 S HN 0.414 nan 8.310 nan 0.000 0.491 198 I N 3.416 124.068 120.570 0.136 0.000 2.548 198 I HA 0.214 4.385 4.170 0.002 0.000 0.287 198 I C -0.487 175.734 176.117 0.173 0.000 1.103 198 I CA -0.818 60.583 61.300 0.167 0.000 1.049 198 I CB 1.930 40.014 38.000 0.139 0.000 1.232 198 I HN 0.233 nan 8.210 nan 0.000 0.429 199 V N 6.022 126.048 119.914 0.186 0.000 2.540 199 V HA -0.073 4.048 4.120 0.002 0.000 0.297 199 V C -0.568 175.620 176.094 0.157 0.000 1.024 199 V CA 0.275 62.645 62.300 0.118 0.000 1.105 199 V CB 0.122 31.948 31.823 0.005 0.000 0.938 199 V HN 0.454 nan 8.190 nan 0.000 0.482 200 Y N 4.432 124.718 120.300 -0.022 0.000 2.356 200 Y HA 0.510 5.061 4.550 0.002 0.000 0.334 200 Y C 0.256 176.158 175.900 0.004 0.000 0.958 200 Y CA -0.627 57.490 58.100 0.029 0.000 1.196 200 Y CB 1.600 40.112 38.460 0.087 0.000 1.137 200 Y HN 0.577 nan 8.280 nan 0.000 0.485 201 S N 6.049 121.636 115.700 -0.188 0.000 2.474 201 S HA 0.643 5.114 4.470 0.002 0.000 0.321 201 S C -1.292 173.254 174.600 -0.090 0.000 1.080 201 S CA -0.443 57.697 58.200 -0.100 0.000 1.106 201 S CB -0.433 62.838 63.200 0.119 0.000 0.984 201 S HN 0.711 nan 8.310 nan 0.000 0.464 202 c N 3.649 122.238 118.600 -0.019 0.000 2.345 202 c HA 0.474 5.045 4.570 0.002 0.000 0.323 202 c C 1.410 175.572 174.090 0.121 0.000 1.276 202 c CA -0.859 55.487 56.329 0.029 0.000 1.543 202 c CB 0.816 43.229 42.510 -0.162 0.000 2.211 202 c HN 0.843 nan 8.230 nan 0.000 0.493 203 S N 1.062 116.886 115.700 0.206 0.000 2.671 203 S HA -0.055 4.416 4.470 0.002 0.000 0.220 203 S C 1.489 176.264 174.600 0.292 0.000 0.951 203 S CA -0.278 58.100 58.200 0.297 0.000 0.932 203 S CB -0.222 63.236 63.200 0.430 0.000 0.777 203 S HN 0.927 nan 8.310 nan 0.000 0.508 204 W N 4.095 125.118 121.300 -0.462 0.000 2.283 204 W HA -0.195 4.466 4.660 0.002 0.000 0.335 204 W C -1.838 174.594 176.519 -0.144 0.000 1.313 204 W CA 1.721 58.728 57.345 -0.563 0.000 1.263 204 W CB -2.054 26.829 29.460 -0.961 0.000 1.141 204 W HN 0.264 nan 8.180 nan 0.000 0.468 205 P HA -0.081 nan 4.420 nan 0.000 0.218 205 P C 1.637 179.067 177.300 0.216 0.000 1.149 205 P CA 3.165 66.231 63.100 -0.057 0.000 0.817 205 P CB -0.539 31.148 31.700 -0.022 0.000 0.785 206 A N -1.252 121.720 122.820 0.253 0.000 1.933 206 A HA -0.178 4.143 4.320 0.002 0.000 0.218 206 A C 1.792 179.369 177.584 -0.011 0.000 1.175 206 A CA 1.274 53.385 52.037 0.122 0.000 0.628 206 A CB -1.789 17.168 19.000 -0.071 0.000 0.814 206 A HN 0.164 nan 8.150 nan 0.000 0.444 207 Y N -1.894 118.496 120.300 0.151 0.000 2.529 207 Y HA 0.187 4.738 4.550 0.002 0.000 0.290 207 Y C 2.111 178.089 175.900 0.129 0.000 1.177 207 Y CA 0.942 59.114 58.100 0.120 0.000 1.305 207 Y CB -0.112 38.411 38.460 0.104 0.000 1.047 207 Y HN 0.357 nan 8.280 nan 0.000 0.522 208 M N -1.791 117.940 119.600 0.219 0.000 2.299 208 M HA -0.024 4.457 4.480 0.002 0.000 0.264 208 M C 1.482 177.854 176.300 0.121 0.000 1.095 208 M CA 1.434 56.798 55.300 0.107 0.000 1.165 208 M CB -0.222 32.337 32.600 -0.068 0.000 1.349 208 M HN 0.305 nan 8.290 nan 0.000 0.446 209 W N 0.814 122.207 121.300 0.155 0.000 2.305 209 W HA -0.227 4.434 4.660 0.002 0.000 0.308 209 W C -0.733 175.883 176.519 0.162 0.000 1.226 209 W CA 1.312 58.770 57.345 0.188 0.000 1.253 209 W CB -1.943 27.654 29.460 0.228 0.000 1.146 209 W HN 0.240 nan 8.180 nan 0.000 0.507 210 P HA -0.248 nan 4.420 nan 0.000 0.215 210 P C 1.428 178.862 177.300 0.224 0.000 1.157 210 P CA 1.717 64.956 63.100 0.231 0.000 0.874 210 P CB -0.385 31.415 31.700 0.166 0.000 0.790 211 F N -0.743 119.268 119.950 0.102 0.000 2.179 211 F HA 0.023 4.551 4.527 0.002 0.000 0.292 211 F C 1.237 177.068 175.800 0.052 0.000 1.089 211 F CA 0.676 58.715 58.000 0.066 0.000 1.295 211 F CB 0.346 39.372 39.000 0.043 0.000 1.041 211 F HN -0.061 nan 8.300 nan 0.000 0.487 212 Q N -0.665 119.315 119.800 0.299 0.000 2.738 212 Q HA 0.284 4.625 4.340 0.002 0.000 0.301 212 Q C -1.369 174.521 176.000 -0.184 0.000 0.901 212 Q CA -1.208 54.674 55.803 0.132 0.000 0.756 212 Q CB 1.204 30.083 28.738 0.235 0.000 1.463 212 Q HN -0.091 nan 8.270 nan 0.000 0.432 213 K N 1.533 121.786 120.400 -0.244 0.000 2.412 213 K HA 0.241 4.562 4.320 0.002 0.000 0.284 213 K C -2.279 174.014 176.600 -0.511 0.000 1.046 213 K CA -1.071 54.894 56.287 -0.537 0.000 0.999 213 K CB -0.074 32.306 32.500 -0.200 0.000 0.941 213 K HN 0.337 nan 8.250 nan 0.000 0.474 214 P HA 0.036 nan 4.420 nan 0.000 0.278 214 P C -0.889 176.025 177.300 -0.643 0.000 1.238 214 P CA -0.569 62.091 63.100 -0.733 0.000 0.794 214 P CB 0.563 31.625 31.700 -1.064 0.000 0.955 215 N N 1.906 120.272 118.700 -0.556 0.000 2.439 215 N HA 0.050 4.792 4.740 0.002 0.000 0.243 215 N C 0.244 175.400 175.510 -0.591 0.000 1.088 215 N CA 0.038 52.844 53.050 -0.407 0.000 0.940 215 N CB -0.125 38.216 38.487 -0.243 0.000 1.180 215 N HN 0.294 nan 8.380 nan 0.000 0.505 216 Y N 1.717 121.784 120.300 -0.389 0.000 2.314 216 Y HA -0.106 4.445 4.550 0.002 0.000 0.293 216 Y C 2.341 177.976 175.900 -0.443 0.000 1.129 216 Y CA 1.010 58.804 58.100 -0.510 0.000 1.201 216 Y CB -0.124 38.128 38.460 -0.347 0.000 0.999 216 Y HN 0.425 nan 8.280 nan 0.000 0.541 217 T N -0.180 114.293 114.554 -0.134 0.000 2.665 217 T HA -0.275 4.076 4.350 0.002 0.000 0.268 217 T C 1.810 176.421 174.700 -0.148 0.000 1.035 217 T CA 1.861 63.892 62.100 -0.115 0.000 1.151 217 T CB -0.229 68.599 68.868 -0.066 0.000 0.862 217 T HN 0.443 nan 8.240 nan 0.000 0.438 218 E N 0.113 120.207 120.200 -0.177 0.000 2.047 218 E HA -0.092 4.260 4.350 0.002 0.000 0.191 218 E C 2.264 178.767 176.600 -0.162 0.000 0.987 218 E CA 0.964 57.316 56.400 -0.081 0.000 0.799 218 E CB -0.184 29.467 29.700 -0.083 0.000 0.752 218 E HN 0.480 nan 8.360 nan 0.000 0.449 219 I N 0.836 120.999 120.570 -0.678 0.000 2.226 219 I HA -0.298 3.873 4.170 0.002 0.000 0.245 219 I C 2.794 178.633 176.117 -0.464 0.000 1.100 219 I CA 1.454 62.198 61.300 -0.928 0.000 1.374 219 I CB -0.305 36.826 38.000 -1.448 0.000 1.057 219 I HN 0.106 nan 8.210 nan 0.000 0.413 220 R N 1.094 121.282 120.500 -0.520 0.000 2.120 220 R HA -0.241 4.100 4.340 0.002 0.000 0.234 220 R C 2.200 178.487 176.300 -0.022 0.000 1.123 220 R CA 1.697 57.642 56.100 -0.258 0.000 0.975 220 R CB -0.411 29.788 30.300 -0.169 0.000 0.866 220 R HN 0.388 nan 8.270 nan 0.000 0.446 221 Q N -0.752 119.009 119.800 -0.064 0.000 2.084 221 Q HA -0.180 4.161 4.340 0.002 0.000 0.202 221 Q C 0.985 176.888 176.000 -0.163 0.000 0.978 221 Q CA 1.815 57.527 55.803 -0.151 0.000 0.844 221 Q CB 0.019 28.590 28.738 -0.280 0.000 0.898 221 Q HN 0.574 nan 8.270 nan 0.000 0.426 222 Y N -1.952 118.443 120.300 0.159 0.000 2.497 222 Y HA 0.175 4.726 4.550 0.002 0.000 0.265 222 Y C 0.486 176.644 175.900 0.431 0.000 1.111 222 Y CA -0.563 57.710 58.100 0.289 0.000 1.288 222 Y CB 0.822 39.532 38.460 0.418 0.000 1.082 222 Y HN 0.043 nan 8.280 nan 0.000 0.536 223 c N 0.081 118.976 118.600 0.491 0.000 2.493 223 c HA 0.232 4.803 4.570 0.002 0.000 0.326 223 c C 1.207 175.546 174.090 0.415 0.000 1.200 223 c CA -0.922 55.695 56.329 0.481 0.000 1.739 223 c CB 1.208 43.986 42.510 0.448 0.000 2.300 223 c HN 0.473 nan 8.230 nan 0.000 0.500 224 N N -0.224 118.611 118.700 0.226 0.000 2.251 224 N HA 0.027 4.768 4.740 0.002 0.000 0.181 224 N C -0.217 175.285 175.510 -0.015 0.000 1.019 224 N CA 0.949 54.035 53.050 0.060 0.000 0.862 224 N CB 0.109 38.550 38.487 -0.078 0.000 0.992 224 N HN 0.871 nan 8.380 nan 0.000 0.429 225 H N -2.566 116.592 119.070 0.147 0.000 2.977 225 H HA 0.559 5.116 4.556 0.002 0.000 0.350 225 H C -1.750 173.659 175.328 0.134 0.000 1.238 225 H CA -1.467 54.509 56.048 -0.119 0.000 1.124 225 H CB 0.392 30.123 29.762 -0.052 0.000 1.866 225 H HN 0.141 nan 8.280 nan 0.000 0.550 226 W N -0.329 121.159 121.300 0.312 0.000 3.259 226 W HA 0.618 5.279 4.660 0.002 0.000 0.331 226 W C -1.189 175.461 176.519 0.218 0.000 1.144 226 W CA -1.234 56.231 57.345 0.199 0.000 1.227 226 W CB 1.190 30.729 29.460 0.132 0.000 1.371 226 W HN 0.352 nan 8.180 nan 0.000 0.491 227 R N 2.705 123.418 120.500 0.355 0.000 2.316 227 R HA 0.132 4.474 4.340 0.002 0.000 0.314 227 R C 0.269 176.755 176.300 0.310 0.000 1.069 227 R CA 0.132 56.388 56.100 0.259 0.000 0.959 227 R CB 0.646 31.057 30.300 0.185 0.000 0.987 227 R HN 0.868 nan 8.270 nan 0.000 0.446 228 N N 0.884 119.754 118.700 0.283 0.000 2.402 228 N HA -0.003 4.738 4.740 0.002 0.000 0.174 228 N C -0.132 175.329 175.510 -0.083 0.000 1.027 228 N CA 0.410 53.635 53.050 0.291 0.000 0.891 228 N CB 0.283 38.999 38.487 0.382 0.000 1.016 228 N HN 0.257 nan 8.380 nan 0.000 0.439 229 F N 0.827 120.550 119.950 -0.379 0.000 2.679 229 F HA 0.634 5.162 4.527 0.002 0.000 0.341 229 F C -0.618 174.985 175.800 -0.329 0.000 1.095 229 F CA -1.414 56.216 58.000 -0.616 0.000 1.004 229 F CB 0.673 39.230 39.000 -0.738 0.000 1.388 229 F HN -0.185 nan 8.300 nan 0.000 0.505 230 A N 1.746 123.773 122.820 -1.322 0.000 2.536 230 A HA 0.145 4.466 4.320 0.002 0.000 0.234 230 A C -0.582 176.800 177.584 -0.336 0.000 1.076 230 A CA -0.130 51.382 52.037 -0.875 0.000 0.769 230 A CB -0.441 17.871 19.000 -1.146 0.000 1.020 230 A HN 0.636 nan 8.150 nan 0.000 0.508 231 D N 0.348 120.639 120.400 -0.182 0.000 2.493 231 D HA 0.188 4.830 4.640 0.002 0.000 0.240 231 D C 0.400 176.735 176.300 0.059 0.000 1.142 231 D CA 0.479 54.475 54.000 -0.007 0.000 0.872 231 D CB 0.306 41.133 40.800 0.044 0.000 1.173 231 D HN 0.467 nan 8.370 nan 0.000 0.467 232 I N 1.927 122.575 120.570 0.130 0.000 3.060 232 I HA 0.053 4.224 4.170 0.002 0.000 0.285 232 I C 0.340 176.525 176.117 0.113 0.000 1.190 232 I CA 0.212 61.599 61.300 0.146 0.000 1.363 232 I CB 0.552 38.659 38.000 0.179 0.000 1.396 232 I HN 0.479 nan 8.210 nan 0.000 0.607 233 D N 2.893 123.344 120.400 0.086 0.000 2.812 233 D HA 0.155 4.796 4.640 0.002 0.000 0.318 233 D C -1.001 175.328 176.300 0.048 0.000 1.234 233 D CA -0.534 53.503 54.000 0.061 0.000 0.989 233 D CB 0.238 41.069 40.800 0.052 0.000 1.442 233 D HN 0.275 nan 8.370 nan 0.000 0.537 234 D N -0.352 120.074 120.400 0.043 0.000 2.934 234 D HA 0.250 4.891 4.640 0.002 0.000 0.237 234 D C -0.759 175.585 176.300 0.073 0.000 1.158 234 D CA 0.159 54.191 54.000 0.055 0.000 0.971 234 D CB -0.808 40.042 40.800 0.084 0.000 1.123 234 D HN 0.462 nan 8.370 nan 0.000 0.467 235 S N -0.554 115.194 115.700 0.080 0.000 2.541 235 S HA 0.181 4.652 4.470 0.002 0.000 0.271 235 S C 0.707 175.407 174.600 0.166 0.000 1.133 235 S CA -1.046 57.223 58.200 0.116 0.000 0.876 235 S CB 0.772 64.023 63.200 0.086 0.000 1.105 235 S HN 0.364 nan 8.310 nan 0.000 0.470 236 W N 3.303 124.602 121.300 -0.002 0.000 2.388 236 W HA -0.143 4.518 4.660 0.002 0.000 0.294 236 W C 1.652 178.181 176.519 0.018 0.000 1.212 236 W CA 1.740 59.081 57.345 -0.006 0.000 1.271 236 W CB -0.144 29.309 29.460 -0.012 0.000 1.126 236 W HN 0.957 nan 8.180 nan 0.000 0.535 237 K N 1.598 121.971 120.400 -0.046 0.000 2.044 237 K HA -0.295 4.026 4.320 0.002 0.000 0.210 237 K C 2.245 178.759 176.600 -0.143 0.000 1.049 237 K CA 3.033 59.231 56.287 -0.148 0.000 0.927 237 K CB -1.052 31.439 32.500 -0.015 0.000 0.713 237 K HN 0.072 nan 8.250 nan 0.000 0.443 238 S N 0.044 115.720 115.700 -0.039 0.000 2.371 238 S HA -0.053 4.418 4.470 0.002 0.000 0.224 238 S C 1.995 176.607 174.600 0.020 0.000 1.029 238 S CA 0.868 59.084 58.200 0.026 0.000 0.978 238 S CB -0.410 62.832 63.200 0.071 0.000 0.833 238 S HN 0.332 nan 8.310 nan 0.000 0.466 239 I N 2.105 122.659 120.570 -0.027 0.000 2.091 239 I HA -0.199 3.972 4.170 0.002 0.000 0.239 239 I C 2.619 178.651 176.117 -0.142 0.000 1.061 239 I CA 1.718 63.016 61.300 -0.003 0.000 1.317 239 I CB -1.384 36.611 38.000 -0.009 0.000 1.031 239 I HN 0.413 nan 8.210 nan 0.000 0.401 240 K N 0.731 120.831 120.400 -0.499 0.000 2.044 240 K HA -0.209 4.112 4.320 0.002 0.000 0.210 240 K C 2.345 178.810 176.600 -0.226 0.000 1.049 240 K CA 2.020 57.998 56.287 -0.515 0.000 0.927 240 K CB -0.273 31.768 32.500 -0.766 0.000 0.713 240 K HN 0.329 nan 8.250 nan 0.000 0.443 241 S N 1.034 116.642 115.700 -0.153 0.000 2.370 241 S HA -0.160 4.311 4.470 0.002 0.000 0.226 241 S C 1.977 176.475 174.600 -0.170 0.000 1.033 241 S CA 1.093 59.257 58.200 -0.060 0.000 1.011 241 S CB -0.272 62.985 63.200 0.096 0.000 0.852 241 S HN 0.225 nan 8.310 nan 0.000 0.457 242 I N 1.101 121.615 120.570 -0.093 0.000 2.163 242 I HA -0.141 4.030 4.170 0.002 0.000 0.240 242 I C 2.469 178.537 176.117 -0.081 0.000 1.081 242 I CA 1.229 62.437 61.300 -0.153 0.000 1.353 242 I CB -0.385 37.689 38.000 0.124 0.000 1.054 242 I HN 0.305 nan 8.210 nan 0.000 0.407 243 L N 0.292 121.507 121.223 -0.013 0.000 2.013 243 L HA -0.291 4.050 4.340 0.002 0.000 0.212 243 L C 2.185 179.160 176.870 0.176 0.000 1.073 243 L CA 1.437 56.311 54.840 0.056 0.000 0.753 243 L CB -0.770 41.271 42.059 -0.031 0.000 0.890 243 L HN 0.316 nan 8.230 nan 0.000 0.432 244 D N -1.190 119.242 120.400 0.054 0.000 2.117 244 D HA -0.215 4.426 4.640 0.002 0.000 0.198 244 D C 1.692 177.992 176.300 0.000 0.000 0.982 244 D CA 1.017 55.047 54.000 0.049 0.000 0.828 244 D CB -0.284 40.509 40.800 -0.012 0.000 0.967 244 D HN 0.407 nan 8.370 nan 0.000 0.464 245 W N 1.877 122.985 121.300 -0.319 0.000 2.335 245 W HA -0.230 4.431 4.660 0.002 0.000 0.311 245 W C 2.200 178.585 176.519 -0.224 0.000 1.213 245 W CA 2.361 59.447 57.345 -0.432 0.000 1.274 245 W CB -0.495 28.324 29.460 -1.069 0.000 1.148 245 W HN -0.145 nan 8.180 nan 0.000 0.498 246 T N 0.267 114.853 114.554 0.053 0.000 2.622 246 T HA -0.313 4.038 4.350 0.002 0.000 0.266 246 T C 2.016 176.629 174.700 -0.145 0.000 1.047 246 T CA 2.849 64.950 62.100 0.002 0.000 1.159 246 T CB -1.173 67.812 68.868 0.196 0.000 0.863 246 T HN 0.358 nan 8.240 nan 0.000 0.422 247 S N 1.660 117.342 115.700 -0.031 0.000 2.374 247 S HA -0.177 4.294 4.470 0.002 0.000 0.227 247 S C 1.853 176.322 174.600 -0.218 0.000 1.037 247 S CA 1.255 59.331 58.200 -0.207 0.000 1.024 247 S CB -1.156 61.947 63.200 -0.162 0.000 0.861 247 S HN 0.444 nan 8.310 nan 0.000 0.456 248 F N 3.226 122.983 119.950 -0.322 0.000 2.126 248 F HA -0.020 4.508 4.527 0.002 0.000 0.299 248 F C 1.890 177.428 175.800 -0.437 0.000 1.096 248 F CA 1.607 59.392 58.000 -0.358 0.000 1.255 248 F CB -0.272 38.492 39.000 -0.392 0.000 0.997 248 F HN 0.203 nan 8.300 nan 0.000 0.479 249 N N 0.597 119.009 118.700 -0.480 0.000 2.268 249 N HA -0.034 4.707 4.740 0.002 0.000 0.204 249 N C 1.524 176.808 175.510 -0.376 0.000 1.124 249 N CA 0.467 53.191 53.050 -0.543 0.000 0.838 249 N CB -0.023 37.857 38.487 -1.011 0.000 0.994 249 N HN 0.638 nan 8.380 nan 0.000 0.489 250 Q N 0.237 119.841 119.800 -0.327 0.000 2.226 250 Q HA -0.089 4.252 4.340 0.002 0.000 0.204 250 Q C 1.012 176.898 176.000 -0.190 0.000 0.975 250 Q CA 0.990 56.657 55.803 -0.226 0.000 0.866 250 Q CB 0.021 28.626 28.738 -0.221 0.000 0.915 250 Q HN 0.018 nan 8.270 nan 0.000 0.440 251 E N 1.440 121.511 120.200 -0.214 0.000 2.085 251 E HA -0.180 4.171 4.350 0.002 0.000 0.194 251 E C 1.940 178.470 176.600 -0.118 0.000 0.994 251 E CA 1.246 57.545 56.400 -0.168 0.000 0.801 251 E CB -0.105 29.488 29.700 -0.177 0.000 0.743 251 E HN 0.446 nan 8.360 nan 0.000 0.453 252 R N 0.316 120.758 120.500 -0.098 0.000 2.153 252 R HA 0.008 4.349 4.340 0.002 0.000 0.218 252 R C 2.366 178.569 176.300 -0.160 0.000 1.072 252 R CA 0.977 57.050 56.100 -0.046 0.000 0.990 252 R CB 0.051 30.414 30.300 0.105 0.000 0.889 252 R HN 0.294 nan 8.270 nan 0.000 0.452 253 I N -4.510 115.941 120.570 -0.198 0.000 4.032 253 I HA 0.134 4.305 4.170 0.002 0.000 0.313 253 I C 1.353 177.416 176.117 -0.090 0.000 1.272 253 I CA -0.025 61.111 61.300 -0.273 0.000 1.307 253 I CB 0.248 38.106 38.000 -0.236 0.000 1.155 253 I HN -0.216 nan 8.210 nan 0.000 0.431 254 V N 2.211 122.095 119.914 -0.051 0.000 2.295 254 V HA -0.209 3.912 4.120 0.002 0.000 0.246 254 V C 2.006 178.123 176.094 0.039 0.000 1.049 254 V CA 2.321 64.635 62.300 0.024 0.000 1.024 254 V CB -0.751 31.095 31.823 0.038 0.000 0.648 254 V HN 0.426 nan 8.190 nan 0.000 0.447 255 D N -0.468 119.931 120.400 -0.002 0.000 2.317 255 D HA -0.074 4.567 4.640 0.002 0.000 0.211 255 D C 1.970 178.280 176.300 0.017 0.000 0.966 255 D CA 1.038 55.041 54.000 0.005 0.000 0.876 255 D CB 0.198 40.984 40.800 -0.022 0.000 0.927 255 D HN 0.394 nan 8.370 nan 0.000 0.519 256 V N 0.192 120.122 119.914 0.026 0.000 2.719 256 V HA 0.134 4.255 4.120 0.002 0.000 0.252 256 V C 0.859 177.032 176.094 0.132 0.000 1.065 256 V CA 0.747 63.087 62.300 0.066 0.000 1.086 256 V CB -0.339 31.519 31.823 0.058 0.000 0.700 256 V HN 0.078 nan 8.190 nan 0.000 0.467 257 A N -0.112 122.792 122.820 0.140 0.000 2.440 257 A HA 0.676 4.997 4.320 0.002 0.000 0.251 257 A C 0.506 178.047 177.584 -0.071 0.000 1.089 257 A CA 0.628 52.721 52.037 0.092 0.000 0.779 257 A CB -0.204 18.902 19.000 0.177 0.000 1.022 257 A HN 1.239 nan 8.150 nan 0.000 0.492 258 G N 1.156 109.683 108.800 -0.454 0.000 2.430 258 G HA2 0.525 4.486 3.960 0.002 0.000 0.300 258 G HA3 0.525 4.486 3.960 0.002 0.000 0.300 258 G C -3.493 170.657 174.900 -1.249 0.000 1.330 258 G CA -0.858 43.904 45.100 -0.563 0.000 0.813 258 G HN 0.444 nan 8.290 nan 0.000 0.487 259 P HA 0.222 nan 4.420 nan 0.000 0.261 259 P C 1.114 178.177 177.300 -0.394 0.000 1.165 259 P CA 2.338 65.248 63.100 -0.316 0.000 0.759 259 P CB 0.671 32.362 31.700 -0.014 0.000 0.772 260 G N 2.205 110.833 108.800 -0.287 0.000 2.205 260 G HA2 -0.137 3.824 3.960 0.002 0.000 0.261 260 G HA3 -0.137 3.824 3.960 0.002 0.000 0.261 260 G C 0.411 175.146 174.900 -0.275 0.000 0.980 260 G CA -0.145 44.856 45.100 -0.164 0.000 0.632 260 G HN 0.956 nan 8.290 nan 0.000 0.533 261 G N -0.881 107.490 108.800 -0.715 0.000 2.618 261 G HA2 0.523 4.484 3.960 0.002 0.000 0.280 261 G HA3 0.523 4.484 3.960 0.002 0.000 0.280 261 G C -0.792 173.573 174.900 -0.891 0.000 1.458 261 G CA -0.506 44.341 45.100 -0.421 0.000 1.224 261 G HN 0.480 nan 8.290 nan 0.000 0.576 262 W N 1.180 122.092 121.300 -0.647 0.000 2.761 262 W HA 0.471 5.132 4.660 0.002 0.000 0.340 262 W C 0.012 175.779 176.519 -1.254 0.000 1.072 262 W CA -1.185 55.766 57.345 -0.656 0.000 1.215 262 W CB 1.611 30.893 29.460 -0.297 0.000 1.420 262 W HN 0.232 nan 8.180 nan 0.000 0.519 263 N N 2.281 120.729 118.700 -0.419 0.000 2.475 263 N HA -0.001 4.740 4.740 0.002 0.000 0.267 263 N C -1.068 174.323 175.510 -0.199 0.000 1.169 263 N CA 0.339 53.198 53.050 -0.318 0.000 0.947 263 N CB 0.838 39.353 38.487 0.046 0.000 1.061 263 N HN 0.391 nan 8.380 nan 0.000 0.466 264 D N 2.669 122.986 120.400 -0.138 0.000 2.454 264 D HA 0.232 4.873 4.640 0.002 0.000 0.225 264 D C -1.931 174.378 176.300 0.015 0.000 1.081 264 D CA -1.991 51.982 54.000 -0.045 0.000 0.864 264 D CB 1.311 42.133 40.800 0.036 0.000 1.040 264 D HN 0.268 nan 8.370 nan 0.000 0.517 265 P HA 0.162 nan 4.420 nan 0.000 0.256 265 P C -0.447 176.976 177.300 0.205 0.000 1.384 265 P CA -0.087 62.960 63.100 -0.088 0.000 0.879 265 P CB 0.305 31.638 31.700 -0.612 0.000 1.403 266 D N -1.103 119.452 120.400 0.258 0.000 10.409 266 D HA -0.124 4.517 4.640 0.002 0.000 0.354 266 D C -0.123 176.450 176.300 0.455 0.000 3.068 266 D CA 0.100 54.291 54.000 0.319 0.000 2.509 266 D CB -0.837 40.122 40.800 0.265 0.000 1.222 266 D HN -0.071 nan 8.370 nan 0.000 0.984 267 M N 0.634 120.406 119.600 0.287 0.000 2.250 267 M HA 0.087 4.569 4.480 0.002 0.000 0.337 267 M C 0.321 176.656 176.300 0.058 0.000 1.161 267 M CA 0.415 55.835 55.300 0.200 0.000 1.088 267 M CB 0.152 32.810 32.600 0.098 0.000 1.639 267 M HN 0.183 nan 8.290 nan 0.000 0.447 268 L N 3.441 124.635 121.223 -0.048 0.000 2.410 268 L HA 0.081 4.422 4.340 0.002 0.000 0.273 268 L C 0.909 177.673 176.870 -0.178 0.000 1.144 268 L CA -0.486 54.198 54.840 -0.260 0.000 0.863 268 L CB 0.400 42.342 42.059 -0.195 0.000 1.140 268 L HN 0.708 nan 8.230 nan 0.000 0.463 269 V N 1.038 120.826 119.914 -0.209 0.000 3.427 269 V HA 0.250 4.371 4.120 0.002 0.000 0.305 269 V C 0.872 176.886 176.094 -0.134 0.000 1.412 269 V CA -0.364 61.855 62.300 -0.136 0.000 1.086 269 V CB -0.382 31.388 31.823 -0.088 0.000 0.964 269 V HN 0.528 nan 8.190 nan 0.000 0.439 270 I N 3.071 123.543 120.570 -0.163 0.000 2.919 270 I HA 0.320 4.492 4.170 0.002 0.000 0.303 270 I C 1.578 177.645 176.117 -0.084 0.000 1.221 270 I CA 2.156 63.378 61.300 -0.129 0.000 1.444 270 I CB 0.132 38.051 38.000 -0.135 0.000 1.331 270 I HN 0.554 nan 8.210 nan 0.000 0.572 271 G N 3.574 112.339 108.800 -0.058 0.000 2.157 271 G HA2 -0.233 3.729 3.960 0.002 0.000 0.239 271 G HA3 -0.233 3.729 3.960 0.002 0.000 0.239 271 G C 0.461 175.239 174.900 -0.203 0.000 0.982 271 G CA 0.098 45.163 45.100 -0.059 0.000 0.650 271 G HN 0.624 nan 8.290 nan 0.000 0.527 272 N N -0.673 117.868 118.700 -0.265 0.000 1.931 272 N HA 0.598 5.339 4.740 0.002 0.000 0.220 272 N C 1.203 176.226 175.510 -0.812 0.000 1.173 272 N CA 1.068 53.788 53.050 -0.550 0.000 1.066 272 N CB -0.108 38.240 38.487 -0.233 0.000 1.410 272 N HN 0.233 nan 8.380 nan 0.000 0.465 273 F N -1.273 118.660 119.950 -0.028 0.000 2.675 273 F HA 0.368 4.896 4.527 0.002 0.000 0.315 273 F C 1.818 177.613 175.800 -0.009 0.000 0.888 273 F CA -0.197 57.789 58.000 -0.022 0.000 1.100 273 F CB -0.001 38.974 39.000 -0.042 0.000 0.908 273 F HN 0.278 nan 8.300 nan 0.000 0.657 274 G N 1.099 110.004 108.800 0.176 0.000 3.088 274 G HA2 0.362 4.323 3.960 0.002 0.000 0.217 274 G HA3 0.362 4.323 3.960 0.002 0.000 0.217 274 G C 0.147 175.099 174.900 0.086 0.000 1.159 274 G CA 0.159 45.330 45.100 0.119 0.000 0.760 274 G HN 0.028 nan 8.290 nan 0.000 0.550 275 L N 1.791 123.045 121.223 0.053 0.000 2.341 275 L HA 0.421 4.762 4.340 0.002 0.000 0.278 275 L C 0.608 177.477 176.870 -0.000 0.000 1.005 275 L CA -0.878 53.974 54.840 0.020 0.000 0.818 275 L CB 2.112 44.163 42.059 -0.013 0.000 1.259 275 L HN 0.144 nan 8.230 nan 0.000 0.418 276 S N 1.588 117.261 115.700 -0.044 0.000 2.600 276 S HA 0.013 4.484 4.470 0.002 0.000 0.265 276 S C 0.975 175.570 174.600 -0.009 0.000 1.325 276 S CA -0.511 57.674 58.200 -0.026 0.000 1.002 276 S CB 0.812 63.956 63.200 -0.094 0.000 0.921 276 S HN 0.875 nan 8.310 nan 0.000 0.554 277 W N 2.569 123.809 121.300 -0.100 0.000 2.335 277 W HA -0.209 4.452 4.660 0.002 0.000 0.311 277 W C 1.504 177.958 176.519 -0.108 0.000 1.213 277 W CA 1.844 59.137 57.345 -0.087 0.000 1.274 277 W CB -0.714 28.706 29.460 -0.067 0.000 1.148 277 W HN 0.768 nan 8.180 nan 0.000 0.498 278 N N 0.639 119.238 118.700 -0.167 0.000 2.149 278 N HA -0.237 4.504 4.740 0.002 0.000 0.188 278 N C 1.650 176.916 175.510 -0.407 0.000 1.019 278 N CA 2.072 54.947 53.050 -0.293 0.000 0.857 278 N CB -0.683 37.686 38.487 -0.196 0.000 0.997 278 N HN 0.473 nan 8.380 nan 0.000 0.426 279 Q N 0.924 120.471 119.800 -0.422 0.000 2.079 279 Q HA -0.079 4.262 4.340 0.002 0.000 0.200 279 Q C 2.128 177.966 176.000 -0.269 0.000 0.974 279 Q CA 1.036 56.599 55.803 -0.400 0.000 0.840 279 Q CB -0.067 28.455 28.738 -0.360 0.000 0.898 279 Q HN 0.438 nan 8.270 nan 0.000 0.430 280 Q N -0.080 119.511 119.800 -0.349 0.000 2.045 280 Q HA -0.189 4.153 4.340 0.002 0.000 0.206 280 Q C 2.256 177.960 176.000 -0.494 0.000 0.991 280 Q CA 1.786 57.339 55.803 -0.416 0.000 0.851 280 Q CB -0.288 28.156 28.738 -0.489 0.000 0.911 280 Q HN 0.218 nan 8.270 nan 0.000 0.418 281 V N 0.703 120.210 119.914 -0.678 0.000 2.282 281 V HA -0.325 3.797 4.120 0.002 0.000 0.249 281 V C 2.255 178.179 176.094 -0.283 0.000 1.057 281 V CA 2.322 64.312 62.300 -0.517 0.000 1.032 281 V CB -0.992 30.520 31.823 -0.517 0.000 0.645 281 V HN 0.480 nan 8.190 nan 0.000 0.447 282 T N -0.974 113.441 114.554 -0.231 0.000 2.699 282 T HA -0.321 4.030 4.350 0.002 0.000 0.268 282 T C 1.896 176.552 174.700 -0.074 0.000 1.036 282 T CA 2.082 64.122 62.100 -0.100 0.000 1.147 282 T CB -0.238 68.638 68.868 0.013 0.000 0.862 282 T HN 0.564 nan 8.240 nan 0.000 0.446 283 Q N -0.216 119.490 119.800 -0.157 0.000 2.016 283 Q HA -0.114 4.227 4.340 0.002 0.000 0.200 283 Q C 2.361 178.221 176.000 -0.233 0.000 0.978 283 Q CA 1.390 57.003 55.803 -0.317 0.000 0.833 283 Q CB -0.188 28.192 28.738 -0.596 0.000 0.895 283 Q HN 0.346 nan 8.270 nan 0.000 0.427 284 M N 0.494 119.963 119.600 -0.220 0.000 2.082 284 M HA -0.188 4.293 4.480 0.002 0.000 0.258 284 M C 1.940 178.230 176.300 -0.017 0.000 1.069 284 M CA 2.084 57.317 55.300 -0.112 0.000 1.102 284 M CB -0.662 31.865 32.600 -0.123 0.000 1.336 284 M HN 0.298 nan 8.290 nan 0.000 0.404 285 A N -0.144 122.648 122.820 -0.046 0.000 1.865 285 A HA -0.155 4.166 4.320 0.002 0.000 0.217 285 A C 2.095 179.685 177.584 0.009 0.000 1.191 285 A CA 1.778 53.799 52.037 -0.026 0.000 0.623 285 A CB -1.067 17.897 19.000 -0.060 0.000 0.826 285 A HN 0.522 nan 8.150 nan 0.000 0.444 286 L N -1.838 119.406 121.223 0.034 0.000 2.156 286 L HA -0.111 4.231 4.340 0.002 0.000 0.208 286 L C 2.434 179.383 176.870 0.133 0.000 1.095 286 L CA 1.085 55.916 54.840 -0.015 0.000 0.770 286 L CB -1.340 40.635 42.059 -0.141 0.000 0.914 286 L HN 0.661 nan 8.230 nan 0.000 0.439 287 W N -0.050 121.174 121.300 -0.127 0.000 2.392 287 W HA -0.179 4.482 4.660 0.002 0.000 0.279 287 W C 2.366 178.829 176.519 -0.095 0.000 1.225 287 W CA 0.696 57.987 57.345 -0.091 0.000 1.233 287 W CB 0.083 29.500 29.460 -0.072 0.000 1.122 287 W HN 0.196 nan 8.180 nan 0.000 0.561 288 A N 0.325 123.216 122.820 0.118 0.000 1.872 288 A HA -0.157 4.164 4.320 0.002 0.000 0.214 288 A C 1.797 179.378 177.584 -0.004 0.000 1.187 288 A CA 1.096 53.146 52.037 0.021 0.000 0.614 288 A CB -0.935 18.074 19.000 0.015 0.000 0.826 288 A HN 0.049 nan 8.150 nan 0.000 0.442 289 I N -0.132 120.446 120.570 0.014 0.000 2.194 289 I HA -0.261 3.910 4.170 0.002 0.000 0.246 289 I C 2.269 178.417 176.117 0.052 0.000 1.093 289 I CA 1.685 63.008 61.300 0.039 0.000 1.355 289 I CB -0.936 37.106 38.000 0.069 0.000 1.046 289 I HN 0.386 nan 8.210 nan 0.000 0.413 290 M N -0.062 119.543 119.600 0.008 0.000 2.618 290 M HA 0.121 4.602 4.480 0.002 0.000 0.240 290 M C 1.057 177.329 176.300 -0.046 0.000 1.123 290 M CA 0.389 55.685 55.300 -0.007 0.000 1.060 290 M CB -0.109 32.399 32.600 -0.154 0.000 1.535 290 M HN 0.291 nan 8.290 nan 0.000 0.507 291 A N 1.182 123.956 122.820 -0.077 0.000 2.704 291 A HA -0.113 4.208 4.320 0.002 0.000 0.299 291 A C 0.553 177.970 177.584 -0.278 0.000 1.507 291 A CA 0.611 52.539 52.037 -0.182 0.000 0.776 291 A CB -2.116 16.843 19.000 -0.069 0.000 1.027 291 A HN 0.649 nan 8.150 nan 0.000 0.475 292 A N -0.209 122.459 122.820 -0.254 0.000 2.351 292 A HA 0.660 4.982 4.320 0.002 0.000 0.257 292 A C -1.624 175.774 177.584 -0.309 0.000 1.087 292 A CA -1.198 50.670 52.037 -0.281 0.000 0.798 292 A CB 0.013 18.774 19.000 -0.398 0.000 1.033 292 A HN 0.393 nan 8.150 nan 0.000 0.488 293 P HA 0.209 nan 4.420 nan 0.000 0.268 293 P C -0.973 176.186 177.300 -0.235 0.000 1.208 293 P CA 0.299 63.149 63.100 -0.417 0.000 0.777 293 P CB 0.295 31.731 31.700 -0.440 0.000 0.875 294 L N 2.863 123.850 121.223 -0.393 0.000 2.356 294 L HA 0.413 4.754 4.340 0.002 0.000 0.264 294 L C -0.516 176.232 176.870 -0.203 0.000 1.029 294 L CA -0.217 54.540 54.840 -0.139 0.000 0.897 294 L CB -0.184 41.827 42.059 -0.080 0.000 1.256 294 L HN 0.273 nan 8.230 nan 0.000 0.444 295 F N 2.719 122.756 119.950 0.145 0.000 2.332 295 F HA 0.459 4.987 4.527 0.002 0.000 0.368 295 F C 0.602 176.422 175.800 0.034 0.000 1.110 295 F CA -0.634 57.442 58.000 0.127 0.000 1.087 295 F CB 1.210 40.255 39.000 0.075 0.000 1.235 295 F HN 0.325 nan 8.300 nan 0.000 0.470 296 M N 2.230 121.921 119.600 0.153 0.000 2.245 296 M HA 0.152 4.633 4.480 0.002 0.000 0.344 296 M C 0.289 176.388 176.300 -0.335 0.000 1.170 296 M CA 0.336 55.587 55.300 -0.082 0.000 1.135 296 M CB 0.776 33.265 32.600 -0.185 0.000 1.574 296 M HN 0.429 nan 8.290 nan 0.000 0.452 297 S N 3.293 118.807 115.700 -0.309 0.000 2.718 297 S HA 0.585 5.056 4.470 0.002 0.000 0.294 297 S C -1.201 173.252 174.600 -0.246 0.000 1.157 297 S CA -0.744 57.194 58.200 -0.436 0.000 1.121 297 S CB 0.045 63.102 63.200 -0.237 0.000 1.015 297 S HN 0.880 nan 8.310 nan 0.000 0.479 298 N N 1.860 120.481 118.700 -0.132 0.000 3.261 298 N HA 0.303 5.044 4.740 0.002 0.000 0.248 298 N C -2.175 173.561 175.510 0.377 0.000 1.498 298 N CA -0.791 52.287 53.050 0.047 0.000 0.884 298 N CB 0.415 38.892 38.487 -0.018 0.000 1.428 298 N HN 0.201 nan 8.380 nan 0.000 0.517 299 D N 0.303 120.836 120.400 0.221 0.000 2.428 299 D HA 0.303 4.944 4.640 0.002 0.000 0.221 299 D C 0.676 177.084 176.300 0.181 0.000 1.123 299 D CA -0.388 53.823 54.000 0.351 0.000 0.869 299 D CB 0.538 41.511 40.800 0.287 0.000 1.032 299 D HN 0.605 nan 8.370 nan 0.000 0.506 300 L N 3.125 124.398 121.223 0.083 0.000 2.362 300 L HA -0.058 4.283 4.340 0.002 0.000 0.219 300 L C 2.202 179.042 176.870 -0.051 0.000 1.134 300 L CA 0.624 55.415 54.840 -0.083 0.000 0.807 300 L CB 0.009 41.860 42.059 -0.346 0.000 0.927 300 L HN 0.261 nan 8.230 nan 0.000 0.447 301 R N -1.111 119.324 120.500 -0.107 0.000 2.148 301 R HA 0.011 4.352 4.340 0.002 0.000 0.223 301 R C 0.175 176.141 176.300 -0.558 0.000 1.088 301 R CA 0.713 56.606 56.100 -0.345 0.000 0.985 301 R CB 0.119 30.160 30.300 -0.431 0.000 0.880 301 R HN 0.386 nan 8.270 nan 0.000 0.451 302 H N -0.516 118.588 119.070 0.057 0.000 2.488 302 H HA 0.292 4.849 4.556 0.002 0.000 0.237 302 H C -1.170 174.168 175.328 0.017 0.000 1.395 302 H CA -0.375 55.695 56.048 0.036 0.000 1.491 302 H CB 0.547 30.329 29.762 0.033 0.000 1.567 302 H HN 0.061 nan 8.280 nan 0.000 0.508 303 I N 2.105 122.739 120.570 0.106 0.000 2.499 303 I HA 0.206 4.377 4.170 0.002 0.000 0.288 303 I C 0.165 176.336 176.117 0.091 0.000 1.048 303 I CA -0.604 60.753 61.300 0.095 0.000 1.062 303 I CB 1.515 39.600 38.000 0.142 0.000 1.238 303 I HN 0.374 nan 8.210 nan 0.000 0.426 304 S N 7.064 122.800 115.700 0.061 0.000 2.560 304 S HA 0.255 4.727 4.470 0.002 0.000 0.284 304 S C -1.816 172.812 174.600 0.047 0.000 1.327 304 S CA -0.580 57.643 58.200 0.038 0.000 1.055 304 S CB 0.925 64.133 63.200 0.013 0.000 0.868 304 S HN 0.561 nan 8.310 nan 0.000 0.506 305 P HA -0.179 nan 4.420 nan 0.000 0.217 305 P C 1.573 178.871 177.300 -0.004 0.000 1.151 305 P CA 1.461 64.556 63.100 -0.008 0.000 0.849 305 P CB 0.042 31.719 31.700 -0.038 0.000 0.787 306 Q N -1.147 118.630 119.800 -0.037 0.000 2.050 306 Q HA -0.136 4.205 4.340 0.002 0.000 0.202 306 Q C 2.210 178.345 176.000 0.226 0.000 0.980 306 Q CA 1.793 57.561 55.803 -0.058 0.000 0.840 306 Q CB -0.712 27.812 28.738 -0.357 0.000 0.898 306 Q HN 0.118 nan 8.270 nan 0.000 0.424 307 A N 1.288 124.270 122.820 0.270 0.000 1.851 307 A HA -0.300 4.021 4.320 0.002 0.000 0.216 307 A C 1.977 179.721 177.584 0.266 0.000 1.195 307 A CA 1.973 54.199 52.037 0.314 0.000 0.622 307 A CB -0.738 18.387 19.000 0.208 0.000 0.831 307 A HN 0.345 nan 8.150 nan 0.000 0.444 308 K N -0.425 120.112 120.400 0.229 0.000 2.059 308 K HA -0.214 4.107 4.320 0.002 0.000 0.212 308 K C 2.106 178.722 176.600 0.026 0.000 1.050 308 K CA 1.669 58.049 56.287 0.155 0.000 0.927 308 K CB -0.373 32.139 32.500 0.019 0.000 0.714 308 K HN 0.404 nan 8.250 nan 0.000 0.447 309 A N 0.997 123.854 122.820 0.062 0.000 1.898 309 A HA -0.123 4.198 4.320 0.002 0.000 0.216 309 A C 2.030 179.679 177.584 0.109 0.000 1.181 309 A CA 1.275 53.340 52.037 0.047 0.000 0.620 309 A CB -0.522 18.510 19.000 0.054 0.000 0.819 309 A HN 0.401 nan 8.150 nan 0.000 0.442 310 L N -0.353 120.990 121.223 0.201 0.000 2.005 310 L HA -0.023 4.318 4.340 0.002 0.000 0.207 310 L C 2.225 179.175 176.870 0.133 0.000 1.072 310 L CA 1.665 56.608 54.840 0.171 0.000 0.744 310 L CB -0.514 41.640 42.059 0.157 0.000 0.895 310 L HN 0.365 nan 8.230 nan 0.000 0.433 311 L N -0.933 120.402 121.223 0.186 0.000 2.201 311 L HA -0.174 4.167 4.340 0.002 0.000 0.212 311 L C 2.127 179.213 176.870 0.360 0.000 1.105 311 L CA 1.077 56.087 54.840 0.284 0.000 0.775 311 L CB -0.292 41.998 42.059 0.386 0.000 0.913 311 L HN 0.443 nan 8.230 nan 0.000 0.440 312 Q N -1.133 118.777 119.800 0.183 0.000 2.280 312 Q HA -0.000 4.341 4.340 0.002 0.000 0.201 312 Q C 0.049 176.093 176.000 0.073 0.000 0.890 312 Q CA -0.307 55.563 55.803 0.112 0.000 0.947 312 Q CB 0.274 28.921 28.738 -0.152 0.000 1.081 312 Q HN 0.238 nan 8.270 nan 0.000 0.502 313 D N 2.210 122.661 120.400 0.084 0.000 2.451 313 D HA -0.105 4.536 4.640 0.002 0.000 0.254 313 D C 0.865 177.189 176.300 0.040 0.000 1.204 313 D CA 0.571 54.604 54.000 0.055 0.000 0.896 313 D CB 0.835 41.672 40.800 0.061 0.000 1.136 313 D HN 0.224 nan 8.370 nan 0.000 0.499 314 K N 3.509 123.922 120.400 0.021 0.000 2.305 314 K HA -0.085 4.236 4.320 0.002 0.000 0.199 314 K C 0.574 177.176 176.600 0.004 0.000 1.047 314 K CA 0.591 56.883 56.287 0.009 0.000 0.976 314 K CB 0.292 32.792 32.500 0.000 0.000 0.765 314 K HN 0.206 nan 8.250 nan 0.000 0.474 315 D N 1.057 121.464 120.400 0.011 0.000 2.149 315 D HA -0.096 4.545 4.640 0.002 0.000 0.201 315 D C 2.064 178.369 176.300 0.007 0.000 0.972 315 D CA 0.965 54.971 54.000 0.010 0.000 0.835 315 D CB -0.008 40.804 40.800 0.019 0.000 0.966 315 D HN 0.071 nan 8.370 nan 0.000 0.476 316 V N 1.493 121.414 119.914 0.013 0.000 2.307 316 V HA -0.180 3.941 4.120 0.002 0.000 0.245 316 V C 2.575 178.665 176.094 -0.006 0.000 1.045 316 V CA 1.000 63.305 62.300 0.009 0.000 1.024 316 V CB -0.340 31.493 31.823 0.018 0.000 0.651 316 V HN 0.154 nan 8.190 nan 0.000 0.449 317 I N 0.639 121.204 120.570 -0.008 0.000 2.264 317 I HA -0.268 3.904 4.170 0.002 0.000 0.248 317 I C 2.681 178.761 176.117 -0.062 0.000 1.111 317 I CA 1.467 62.741 61.300 -0.044 0.000 1.382 317 I CB -0.598 37.374 38.000 -0.047 0.000 1.060 317 I HN 0.306 nan 8.210 nan 0.000 0.418 318 A N 1.059 123.855 122.820 -0.040 0.000 1.908 318 A HA -0.196 4.125 4.320 0.002 0.000 0.218 318 A C 2.293 179.850 177.584 -0.045 0.000 1.181 318 A CA 1.583 53.596 52.037 -0.039 0.000 0.627 318 A CB -0.754 18.233 19.000 -0.022 0.000 0.818 318 A HN 0.385 nan 8.150 nan 0.000 0.445 319 I N -0.199 120.350 120.570 -0.036 0.000 2.163 319 I HA -0.267 3.904 4.170 0.002 0.000 0.240 319 I C 2.578 178.658 176.117 -0.063 0.000 1.081 319 I CA 1.436 62.714 61.300 -0.037 0.000 1.353 319 I CB -0.490 37.500 38.000 -0.016 0.000 1.054 319 I HN 0.517 nan 8.210 nan 0.000 0.407 320 N N 1.007 119.663 118.700 -0.074 0.000 2.037 320 N HA -0.254 4.487 4.740 0.002 0.000 0.196 320 N C 1.502 176.903 175.510 -0.182 0.000 1.034 320 N CA 1.624 54.598 53.050 -0.127 0.000 0.861 320 N CB -0.015 38.395 38.487 -0.129 0.000 1.039 320 N HN 0.360 nan 8.380 nan 0.000 0.427 321 Q N 1.129 120.838 119.800 -0.152 0.000 2.322 321 Q HA 0.013 4.354 4.340 0.002 0.000 0.203 321 Q C -0.581 175.364 176.000 -0.091 0.000 0.923 321 Q CA -0.060 55.652 55.803 -0.152 0.000 0.949 321 Q CB -0.747 27.916 28.738 -0.125 0.000 1.039 321 Q HN 0.430 nan 8.270 nan 0.000 0.496 322 D N 1.609 121.964 120.400 -0.076 0.000 2.583 322 D HA -0.074 4.568 4.640 0.002 0.000 0.232 322 D C -1.444 174.851 176.300 -0.007 0.000 1.128 322 D CA -0.882 53.093 54.000 -0.042 0.000 0.859 322 D CB 1.077 41.848 40.800 -0.049 0.000 1.169 322 D HN -0.033 nan 8.370 nan 0.000 0.481 323 P HA -0.052 nan 4.420 nan 0.000 0.223 323 P C 1.562 178.897 177.300 0.059 0.000 1.151 323 P CA 0.354 63.478 63.100 0.040 0.000 0.787 323 P CB 0.119 31.833 31.700 0.024 0.000 0.788 324 L N -0.422 120.818 121.223 0.028 0.000 2.079 324 L HA -0.029 4.312 4.340 0.002 0.000 0.210 324 L C 1.345 178.265 176.870 0.083 0.000 1.081 324 L CA 1.644 56.499 54.840 0.025 0.000 0.752 324 L CB -1.157 40.884 42.059 -0.029 0.000 0.896 324 L HN 0.218 nan 8.230 nan 0.000 0.433 325 G N 0.069 108.953 108.800 0.140 0.000 2.221 325 G HA2 -0.270 3.692 3.960 0.002 0.000 0.265 325 G HA3 -0.270 3.692 3.960 0.002 0.000 0.265 325 G C 0.069 175.136 174.900 0.279 0.000 1.041 325 G CA 0.103 45.405 45.100 0.337 0.000 0.807 325 G HN 0.201 nan 8.290 nan 0.000 0.502 326 K N 0.498 120.981 120.400 0.138 0.000 2.262 326 K HA 0.285 4.606 4.320 0.002 0.000 0.282 326 K C 0.764 177.439 176.600 0.126 0.000 1.066 326 K CA -0.426 55.924 56.287 0.106 0.000 0.901 326 K CB 1.190 33.702 32.500 0.020 0.000 1.089 326 K HN 0.677 nan 8.250 nan 0.000 0.476 327 Q N 1.694 121.599 119.800 0.175 0.000 2.364 327 Q HA 0.217 4.558 4.340 0.002 0.000 0.267 327 Q C 0.242 176.341 176.000 0.165 0.000 0.999 327 Q CA 0.000 55.900 55.803 0.161 0.000 0.886 327 Q CB 0.717 29.562 28.738 0.179 0.000 1.243 327 Q HN 0.708 nan 8.270 nan 0.000 0.415 328 G N 1.911 110.783 108.800 0.120 0.000 2.563 328 G HA2 0.424 4.385 3.960 0.002 0.000 0.283 328 G HA3 0.424 4.385 3.960 0.002 0.000 0.283 328 G C -1.301 173.675 174.900 0.128 0.000 1.309 328 G CA -0.237 44.888 45.100 0.040 0.000 1.022 328 G HN 0.753 nan 8.290 nan 0.000 0.501 329 Y N -3.555 116.794 120.300 0.082 0.000 2.670 329 Y HA 0.565 5.117 4.550 0.002 0.000 0.334 329 Y C -0.281 175.328 175.900 -0.486 0.000 1.185 329 Y CA -1.447 56.538 58.100 -0.192 0.000 1.053 329 Y CB 1.095 39.456 38.460 -0.166 0.000 1.298 329 Y HN 0.548 nan 8.280 nan 0.000 0.459 330 Q N 1.616 120.834 119.800 -0.970 0.000 2.297 330 Q HA 0.181 4.522 4.340 0.002 0.000 0.267 330 Q C -0.128 175.704 176.000 -0.279 0.000 1.006 330 Q CA -0.263 54.855 55.803 -1.143 0.000 0.896 330 Q CB 1.227 29.221 28.738 -1.239 0.000 1.186 330 Q HN 0.903 nan 8.270 nan 0.000 0.392 331 L N 5.252 126.390 121.223 -0.140 0.000 2.145 331 L HA 0.143 4.485 4.340 0.002 0.000 0.201 331 L C 0.278 177.144 176.870 -0.007 0.000 1.075 331 L CA 1.460 56.328 54.840 0.048 0.000 0.773 331 L CB 0.081 42.179 42.059 0.065 0.000 0.936 331 L HN 0.789 nan 8.230 nan 0.000 0.451 332 R N -0.817 119.670 120.500 -0.021 0.000 2.712 332 R HA 0.579 4.920 4.340 0.002 0.000 0.272 332 R C -1.801 174.524 176.300 0.041 0.000 1.032 332 R CA -0.716 55.390 56.100 0.009 0.000 0.874 332 R CB 0.831 31.161 30.300 0.049 0.000 1.256 332 R HN 0.176 nan 8.270 nan 0.000 0.468 333 Q N 0.439 120.277 119.800 0.063 0.000 2.435 333 Q HA 0.802 5.143 4.340 0.002 0.000 0.282 333 Q C -0.939 175.132 176.000 0.117 0.000 1.020 333 Q CA -0.594 55.271 55.803 0.103 0.000 0.820 333 Q CB 2.381 31.168 28.738 0.081 0.000 1.436 333 Q HN 1.176 nan 8.270 nan 0.000 0.395 334 G N 0.567 109.459 108.800 0.154 0.000 2.352 334 G HA2 0.332 4.294 3.960 0.002 0.000 0.305 334 G HA3 0.332 4.294 3.960 0.002 0.000 0.305 334 G C -0.875 174.141 174.900 0.194 0.000 1.537 334 G CA -0.063 45.123 45.100 0.142 0.000 0.959 334 G HN 1.070 nan 8.290 nan 0.000 0.668 335 D N 0.183 120.661 120.400 0.131 0.000 2.837 335 D HA -0.212 4.429 4.640 0.002 0.000 0.230 335 D C 0.910 177.202 176.300 -0.014 0.000 1.152 335 D CA 1.734 55.805 54.000 0.120 0.000 0.736 335 D CB -0.996 39.954 40.800 0.250 0.000 1.084 335 D HN 0.955 nan 8.370 nan 0.000 0.429 336 N N -1.417 117.263 118.700 -0.034 0.000 2.741 336 N HA -0.236 4.506 4.740 0.002 0.000 0.250 336 N C -0.771 174.560 175.510 -0.298 0.000 1.115 336 N CA 1.414 54.378 53.050 -0.142 0.000 0.724 336 N CB -1.156 37.213 38.487 -0.196 0.000 1.090 336 N HN 0.414 nan 8.380 nan 0.000 0.558 337 F N 0.782 120.752 119.950 0.033 0.000 2.522 337 F HA 0.446 4.975 4.527 0.002 0.000 0.324 337 F C 0.650 176.430 175.800 -0.032 0.000 1.077 337 F CA -0.634 57.327 58.000 -0.065 0.000 0.944 337 F CB 1.674 40.560 39.000 -0.190 0.000 1.175 337 F HN -0.187 nan 8.300 nan 0.000 0.468 338 E N 1.208 121.516 120.200 0.180 0.000 2.293 338 E HA 0.579 4.930 4.350 0.002 0.000 0.270 338 E C -1.566 175.136 176.600 0.171 0.000 0.879 338 E CA -0.922 55.606 56.400 0.213 0.000 0.756 338 E CB 3.063 32.995 29.700 0.387 0.000 1.208 338 E HN 0.214 nan 8.360 nan 0.000 0.428 339 V N 2.596 122.615 119.914 0.176 0.000 2.409 339 V HA 0.403 4.524 4.120 0.002 0.000 0.291 339 V C -1.086 175.162 176.094 0.256 0.000 1.020 339 V CA -0.793 61.606 62.300 0.164 0.000 0.848 339 V CB 0.498 32.369 31.823 0.080 0.000 0.990 339 V HN 0.595 nan 8.190 nan 0.000 0.430 340 W N 2.747 124.021 121.300 -0.044 0.000 2.706 340 W HA 0.775 5.436 4.660 0.002 0.000 0.346 340 W C 0.126 176.572 176.519 -0.121 0.000 1.071 340 W CA -0.777 56.520 57.345 -0.079 0.000 1.206 340 W CB 1.363 30.787 29.460 -0.059 0.000 1.413 340 W HN 0.682 nan 8.180 nan 0.000 0.542 341 E N 1.239 121.403 120.200 -0.061 0.000 2.413 341 E HA 0.703 5.054 4.350 0.002 0.000 0.277 341 E C -1.528 174.957 176.600 -0.192 0.000 0.958 341 E CA -1.273 55.089 56.400 -0.063 0.000 0.779 341 E CB 2.813 32.496 29.700 -0.028 0.000 1.278 341 E HN 0.502 nan 8.360 nan 0.000 0.456 342 R N 2.158 122.703 120.500 0.075 0.000 2.533 342 R HA 0.393 4.734 4.340 0.002 0.000 0.288 342 R C -2.781 173.439 176.300 -0.133 0.000 1.039 342 R CA -1.997 54.093 56.100 -0.015 0.000 0.909 342 R CB 2.140 32.431 30.300 -0.015 0.000 1.195 342 R HN 0.420 nan 8.270 nan 0.000 0.438 343 P HA 0.153 nan 4.420 nan 0.000 0.276 343 P C -0.856 176.110 177.300 -0.558 0.000 1.235 343 P CA -0.016 62.394 63.100 -1.150 0.000 0.772 343 P CB 0.939 32.038 31.700 -1.001 0.000 0.871 344 L N 1.650 122.545 121.223 -0.545 0.000 2.319 344 L HA 0.472 4.813 4.340 0.002 0.000 0.267 344 L C 1.010 177.741 176.870 -0.232 0.000 1.011 344 L CA -1.065 53.615 54.840 -0.266 0.000 0.818 344 L CB 1.517 43.479 42.059 -0.161 0.000 1.316 344 L HN 0.325 nan 8.230 nan 0.000 0.432 345 S N -0.346 115.277 115.700 -0.128 0.000 2.576 345 S HA 0.367 4.838 4.470 0.002 0.000 0.272 345 S C 1.018 175.578 174.600 -0.066 0.000 1.352 345 S CA 0.062 58.211 58.200 -0.085 0.000 1.021 345 S CB 0.881 64.054 63.200 -0.046 0.000 0.887 345 S HN 1.219 nan 8.310 nan 0.000 0.542 346 G N 0.453 109.228 108.800 -0.041 0.000 2.176 346 G HA2 -0.226 3.736 3.960 0.002 0.000 0.252 346 G HA3 -0.226 3.736 3.960 0.002 0.000 0.252 346 G C 0.314 175.211 174.900 -0.005 0.000 1.024 346 G CA -0.200 44.891 45.100 -0.015 0.000 0.755 346 G HN 1.505 nan 8.290 nan 0.000 0.507 347 L N -3.042 118.164 121.223 -0.029 0.000 3.742 347 L HA -0.199 4.142 4.340 0.002 0.000 0.431 347 L C 1.284 178.186 176.870 0.055 0.000 1.220 347 L CA 0.879 55.722 54.840 0.005 0.000 0.863 347 L CB -1.934 40.168 42.059 0.072 0.000 1.751 347 L HN 1.331 nan 8.230 nan 0.000 0.922 348 A N -1.164 121.627 122.820 -0.048 0.000 2.282 348 A HA 0.846 5.167 4.320 0.002 0.000 0.324 348 A C -0.946 176.573 177.584 -0.107 0.000 1.119 348 A CA -0.302 51.764 52.037 0.049 0.000 0.880 348 A CB 0.806 19.824 19.000 0.031 0.000 1.294 348 A HN 0.295 nan 8.150 nan 0.000 0.493 349 W N -1.490 119.818 121.300 0.013 0.000 3.138 349 W HA 0.592 5.253 4.660 0.002 0.000 0.331 349 W C -0.124 176.393 176.519 -0.004 0.000 1.166 349 W CA -0.054 57.293 57.345 0.003 0.000 1.212 349 W CB 2.022 31.483 29.460 0.001 0.000 1.399 349 W HN 0.892 nan 8.180 nan 0.000 0.514 350 A N 2.114 125.057 122.820 0.205 0.000 2.290 350 A HA 0.830 5.151 4.320 0.002 0.000 0.310 350 A C -1.193 176.480 177.584 0.148 0.000 1.202 350 A CA -0.546 51.569 52.037 0.130 0.000 0.837 350 A CB 0.719 19.757 19.000 0.064 0.000 1.139 350 A HN 0.469 nan 8.150 nan 0.000 0.509 351 V N 1.703 121.675 119.914 0.098 0.000 2.531 351 V HA 0.674 4.795 4.120 0.002 0.000 0.301 351 V C 0.222 176.347 176.094 0.051 0.000 1.034 351 V CA -0.319 62.026 62.300 0.074 0.000 0.865 351 V CB 1.545 33.394 31.823 0.043 0.000 0.995 351 V HN 1.205 nan 8.190 nan 0.000 0.424 352 A N 6.416 129.278 122.820 0.069 0.000 2.303 352 A HA 0.926 5.247 4.320 0.002 0.000 0.320 352 A C -0.572 177.036 177.584 0.040 0.000 1.192 352 A CA -0.551 51.505 52.037 0.032 0.000 0.821 352 A CB 0.981 19.974 19.000 -0.013 0.000 1.188 352 A HN 0.816 nan 8.150 nan 0.000 0.492 353 M N 3.470 123.066 119.600 -0.007 0.000 2.134 353 M HA 0.426 4.907 4.480 0.002 0.000 0.310 353 M C -1.181 175.108 176.300 -0.017 0.000 0.966 353 M CA 0.088 55.359 55.300 -0.049 0.000 0.922 353 M CB 1.416 33.940 32.600 -0.126 0.000 1.537 353 M HN 0.548 nan 8.290 nan 0.000 0.424 354 I N 2.693 123.278 120.570 0.025 0.000 2.354 354 I HA 0.295 4.466 4.170 0.002 0.000 0.292 354 I C 0.048 176.239 176.117 0.123 0.000 0.989 354 I CA -0.736 60.601 61.300 0.062 0.000 1.188 354 I CB 1.292 39.328 38.000 0.060 0.000 1.342 354 I HN 0.571 nan 8.210 nan 0.000 0.457 355 N N 5.856 124.614 118.700 0.097 0.000 2.469 355 N HA 0.163 4.904 4.740 0.002 0.000 0.239 355 N C 0.668 176.159 175.510 -0.031 0.000 1.053 355 N CA -0.182 52.868 53.050 0.001 0.000 0.937 355 N CB 0.692 39.200 38.487 0.036 0.000 1.163 355 N HN 0.372 nan 8.380 nan 0.000 0.509 356 R N 1.579 122.041 120.500 -0.065 0.000 2.297 356 R HA 0.021 4.362 4.340 0.002 0.000 0.197 356 R C 0.094 176.402 176.300 0.014 0.000 0.943 356 R CA 0.131 56.263 56.100 0.054 0.000 1.038 356 R CB -0.075 30.262 30.300 0.061 0.000 0.957 356 R HN 0.657 nan 8.270 nan 0.000 0.484 357 Q N 1.569 121.302 119.800 -0.112 0.000 2.296 357 Q HA 0.001 4.342 4.340 0.002 0.000 0.263 357 Q C -0.459 175.521 176.000 -0.034 0.000 1.026 357 Q CA 0.323 56.073 55.803 -0.088 0.000 0.912 357 Q CB 0.571 29.208 28.738 -0.168 0.000 1.198 357 Q HN 0.156 nan 8.270 nan 0.000 0.407 358 E N 4.724 124.932 120.200 0.012 0.000 2.349 358 E HA 0.206 4.557 4.350 0.002 0.000 0.201 358 E C -0.538 176.064 176.600 0.004 0.000 1.087 358 E CA -0.040 56.373 56.400 0.022 0.000 1.128 358 E CB 0.249 30.003 29.700 0.090 0.000 1.188 358 E HN 0.495 nan 8.360 nan 0.000 0.445 359 I N -0.928 119.636 120.570 -0.009 0.000 2.752 359 I HA 0.493 4.664 4.170 0.002 0.000 0.295 359 I C 0.080 176.193 176.117 -0.007 0.000 1.219 359 I CA -0.036 61.261 61.300 -0.005 0.000 1.030 359 I CB 1.481 39.482 38.000 0.002 0.000 1.259 359 I HN 0.268 nan 8.210 nan 0.000 0.423 360 G N 3.903 112.704 108.800 0.001 0.000 2.484 360 G HA2 0.137 4.098 3.960 0.002 0.000 0.225 360 G HA3 0.137 4.098 3.960 0.002 0.000 0.225 360 G C -0.182 174.726 174.900 0.013 0.000 1.250 360 G CA -0.183 44.922 45.100 0.009 0.000 0.926 360 G HN 1.286 nan 8.290 nan 0.000 0.581 361 G N -0.541 108.276 108.800 0.028 0.000 3.175 361 G HA2 0.810 4.771 3.960 0.002 0.000 0.255 361 G HA3 0.810 4.771 3.960 0.002 0.000 0.255 361 G C -2.965 171.973 174.900 0.064 0.000 1.352 361 G CA -0.445 44.679 45.100 0.041 0.000 1.037 361 G HN 0.715 nan 8.290 nan 0.000 0.556 362 P HA 0.244 nan 4.420 nan 0.000 0.264 362 P C -0.516 176.891 177.300 0.178 0.000 1.193 362 P CA 0.221 63.406 63.100 0.143 0.000 0.763 362 P CB 0.595 32.401 31.700 0.176 0.000 0.810 363 R N 2.040 122.643 120.500 0.172 0.000 2.494 363 R HA 0.453 4.794 4.340 0.002 0.000 0.305 363 R C -0.144 176.226 176.300 0.117 0.000 0.959 363 R CA -0.571 55.639 56.100 0.183 0.000 0.864 363 R CB 1.029 31.465 30.300 0.226 0.000 1.159 363 R HN 0.519 nan 8.270 nan 0.000 0.446 364 S N 3.505 119.135 115.700 -0.118 0.000 2.545 364 S HA 0.192 4.663 4.470 0.002 0.000 0.275 364 S C -0.993 173.501 174.600 -0.176 0.000 1.299 364 S CA -0.326 57.584 58.200 -0.483 0.000 1.048 364 S CB 0.713 63.521 63.200 -0.653 0.000 0.938 364 S HN 0.570 nan 8.310 nan 0.000 0.496 365 Y N 2.210 122.262 120.300 -0.414 0.000 2.442 365 Y HA 0.545 5.096 4.550 0.002 0.000 0.344 365 Y C -0.654 175.037 175.900 -0.348 0.000 0.976 365 Y CA -0.381 57.364 58.100 -0.593 0.000 1.040 365 Y CB 2.247 40.117 38.460 -0.983 0.000 1.228 365 Y HN 0.787 nan 8.280 nan 0.000 0.451 366 T N 7.534 121.511 114.554 -0.962 0.000 2.879 366 T HA 0.548 4.899 4.350 0.002 0.000 0.290 366 T C -1.432 172.850 174.700 -0.696 0.000 0.993 366 T CA -0.471 61.273 62.100 -0.593 0.000 0.975 366 T CB 0.931 69.591 68.868 -0.346 0.000 0.981 366 T HN 0.633 nan 8.240 nan 0.000 0.439 367 I N 2.079 122.431 120.570 -0.363 0.000 2.730 367 I HA 0.739 4.910 4.170 0.002 0.000 0.298 367 I C -0.497 175.547 176.117 -0.121 0.000 1.089 367 I CA -1.170 59.998 61.300 -0.219 0.000 1.041 367 I CB 1.534 39.513 38.000 -0.036 0.000 1.235 367 I HN 0.731 nan 8.210 nan 0.000 0.423 368 A N 5.693 128.458 122.820 -0.093 0.000 2.404 368 A HA 0.311 4.633 4.320 0.002 0.000 0.273 368 A C 1.097 178.669 177.584 -0.019 0.000 1.144 368 A CA -0.019 51.984 52.037 -0.057 0.000 0.806 368 A CB 0.515 19.471 19.000 -0.073 0.000 1.080 368 A HN 1.003 nan 8.150 nan 0.000 0.509 369 V N 1.079 120.999 119.914 0.010 0.000 2.828 369 V HA -0.181 3.940 4.120 0.002 0.000 0.260 369 V C 2.073 178.253 176.094 0.145 0.000 1.101 369 V CA 2.297 64.619 62.300 0.037 0.000 1.123 369 V CB -1.484 30.375 31.823 0.059 0.000 0.704 369 V HN 0.994 nan 8.190 nan 0.000 0.493 370 A N 1.036 123.977 122.820 0.202 0.000 1.972 370 A HA -0.134 4.187 4.320 0.002 0.000 0.219 370 A C 2.422 180.139 177.584 0.222 0.000 1.169 370 A CA 2.228 54.510 52.037 0.408 0.000 0.635 370 A CB -0.907 18.057 19.000 -0.060 0.000 0.810 370 A HN 0.678 nan 8.150 nan 0.000 0.446 371 S N -0.307 115.433 115.700 0.067 0.000 2.447 371 S HA 0.098 4.569 4.470 0.002 0.000 0.233 371 S C 0.686 175.264 174.600 -0.037 0.000 1.006 371 S CA 0.252 58.463 58.200 0.018 0.000 0.957 371 S CB -0.429 62.771 63.200 -0.000 0.000 0.773 371 S HN 0.473 nan 8.310 nan 0.000 0.507 372 L N 1.272 122.449 121.223 -0.077 0.000 2.371 372 L HA 0.486 4.827 4.340 0.002 0.000 0.272 372 L C 1.258 177.841 176.870 -0.478 0.000 1.124 372 L CA -0.250 54.458 54.840 -0.221 0.000 0.816 372 L CB 0.008 41.956 42.059 -0.184 0.000 1.129 372 L HN 0.339 nan 8.230 nan 0.000 0.448 373 G N 1.959 110.219 108.800 -0.900 0.000 2.338 373 G HA2 -0.322 3.640 3.960 0.002 0.000 0.296 373 G HA3 -0.322 3.640 3.960 0.002 0.000 0.296 373 G C 0.442 174.829 174.900 -0.854 0.000 1.040 373 G CA 0.356 44.298 45.100 -1.931 0.000 1.004 373 G HN 0.810 nan 8.290 nan 0.000 0.509 374 K N -1.867 118.291 120.400 -0.403 0.000 3.415 374 K HA -0.230 4.091 4.320 0.002 0.000 0.271 374 K C 1.705 178.252 176.600 -0.088 0.000 0.876 374 K CA 1.227 57.443 56.287 -0.119 0.000 0.670 374 K CB -1.637 30.868 32.500 0.008 0.000 1.510 374 K HN 2.207 nan 8.250 nan 0.000 0.455 375 G N -0.983 107.763 108.800 -0.090 0.000 2.166 375 G HA2 -0.381 3.580 3.960 0.002 0.000 0.260 375 G HA3 -0.381 3.580 3.960 0.002 0.000 0.260 375 G C 0.635 175.363 174.900 -0.287 0.000 0.986 375 G CA 0.575 45.674 45.100 -0.001 0.000 0.683 375 G HN 0.486 nan 8.290 nan 0.000 0.527 376 V N -2.718 117.038 119.914 -0.263 0.000 3.212 376 V HA 0.553 4.674 4.120 0.002 0.000 0.244 376 V C 2.844 178.809 176.094 -0.214 0.000 1.151 376 V CA 1.250 63.404 62.300 -0.243 0.000 1.119 376 V CB -0.701 31.096 31.823 -0.043 0.000 0.838 376 V HN 0.950 nan 8.190 nan 0.000 0.470 377 A N -0.167 122.485 122.820 -0.280 0.000 1.927 377 A HA -0.263 4.058 4.320 0.002 0.000 0.220 377 A C 1.820 179.341 177.584 -0.105 0.000 1.185 377 A CA 2.524 54.435 52.037 -0.210 0.000 0.639 377 A CB -0.993 17.667 19.000 -0.567 0.000 0.820 377 A HN 0.657 nan 8.150 nan 0.000 0.451 378 c N -0.390 118.100 118.600 -0.182 0.000 2.638 378 c HA 0.409 4.980 4.570 0.002 0.000 0.282 378 c C 0.292 174.228 174.090 -0.257 0.000 1.473 378 c CA -0.615 55.659 56.329 -0.092 0.000 1.781 378 c CB -1.659 40.883 42.510 0.054 0.000 2.780 378 c HN 0.570 nan 8.230 nan 0.000 0.531 379 N N 1.576 120.009 118.700 -0.446 0.000 2.573 379 N HA 0.347 5.088 4.740 0.002 0.000 0.262 379 N C -1.444 173.918 175.510 -0.247 0.000 1.029 379 N CA -1.312 51.383 53.050 -0.592 0.000 0.882 379 N CB 1.740 39.403 38.487 -1.374 0.000 1.204 379 N HN 0.067 nan 8.380 nan 0.000 0.519 380 P HA 0.277 nan 4.420 nan 0.000 0.224 380 P C -0.454 176.905 177.300 0.099 0.000 1.159 380 P CA 0.403 63.516 63.100 0.021 0.000 0.824 380 P CB 0.662 32.396 31.700 0.057 0.000 0.833 381 A N -0.681 122.200 122.820 0.102 0.000 2.593 381 A HA 0.687 5.008 4.320 0.002 0.000 0.290 381 A C -1.106 176.594 177.584 0.193 0.000 1.126 381 A CA -0.315 51.835 52.037 0.189 0.000 0.695 381 A CB 1.118 20.264 19.000 0.243 0.000 1.290 381 A HN 0.299 nan 8.150 nan 0.000 0.414 382 c N -1.708 117.040 118.600 0.247 0.000 2.888 382 c HA 0.824 5.395 4.570 0.002 0.000 0.308 382 c C -0.741 173.490 174.090 0.234 0.000 1.213 382 c CA -1.001 55.459 56.329 0.218 0.000 1.461 382 c CB 0.272 42.857 42.510 0.125 0.000 1.934 382 c HN 0.981 nan 8.230 nan 0.000 0.474 383 F N 2.473 122.422 119.950 -0.001 0.000 2.411 383 F HA 0.735 5.264 4.527 0.002 0.000 0.350 383 F C -0.090 175.666 175.800 -0.074 0.000 1.114 383 F CA -0.731 57.133 58.000 -0.227 0.000 1.135 383 F CB 0.548 39.221 39.000 -0.544 0.000 1.120 383 F HN 0.583 nan 8.300 nan 0.000 0.495 384 I N 5.644 125.934 120.570 -0.467 0.000 2.321 384 I HA 0.251 4.422 4.170 0.002 0.000 0.291 384 I C -0.419 175.556 176.117 -0.238 0.000 0.998 384 I CA -0.354 60.795 61.300 -0.252 0.000 1.227 384 I CB 1.543 39.361 38.000 -0.304 0.000 1.368 384 I HN 0.521 nan 8.210 nan 0.000 0.466 385 T N 5.620 120.189 114.554 0.026 0.000 2.771 385 T HA 0.236 4.587 4.350 0.002 0.000 0.281 385 T C -0.325 174.396 174.700 0.036 0.000 0.982 385 T CA -0.524 61.630 62.100 0.089 0.000 0.978 385 T CB 1.411 70.386 68.868 0.179 0.000 0.930 385 T HN 0.532 nan 8.240 nan 0.000 0.447 386 Q N 3.109 122.925 119.800 0.027 0.000 2.288 386 Q HA 0.351 4.692 4.340 0.002 0.000 0.254 386 Q C 0.009 176.034 176.000 0.042 0.000 0.932 386 Q CA -0.362 55.456 55.803 0.026 0.000 0.902 386 Q CB 0.543 29.297 28.738 0.026 0.000 1.203 386 Q HN 0.709 nan 8.270 nan 0.000 0.415 387 L N 3.210 124.455 121.223 0.036 0.000 2.547 387 L HA 0.305 4.646 4.340 0.002 0.000 0.218 387 L C -0.050 176.844 176.870 0.040 0.000 1.048 387 L CA 0.243 55.106 54.840 0.039 0.000 0.859 387 L CB 0.514 42.593 42.059 0.033 0.000 1.128 387 L HN 0.561 nan 8.230 nan 0.000 0.483 388 L N -0.624 120.618 121.223 0.032 0.000 2.393 388 L HA 0.353 4.694 4.340 0.002 0.000 0.260 388 L C -1.881 175.009 176.870 0.034 0.000 1.002 388 L CA -1.430 53.430 54.840 0.034 0.000 0.818 388 L CB 2.396 44.454 42.059 -0.001 0.000 1.369 388 L HN -0.326 nan 8.230 nan 0.000 0.412 389 P HA -0.061 nan 4.420 nan 0.000 0.223 389 P C 0.052 177.430 177.300 0.131 0.000 1.151 389 P CA 0.870 64.028 63.100 0.097 0.000 0.787 389 P CB 0.263 32.043 31.700 0.134 0.000 0.788 390 V N -3.801 116.169 119.914 0.093 0.000 3.001 390 V HA 0.529 4.650 4.120 0.002 0.000 0.314 390 V C -0.194 175.938 176.094 0.063 0.000 1.099 390 V CA -1.904 60.446 62.300 0.083 0.000 0.989 390 V CB 2.124 33.988 31.823 0.068 0.000 1.040 390 V HN -0.251 nan 8.190 nan 0.000 0.434 391 K N 2.169 122.604 120.400 0.058 0.000 2.339 391 K HA 0.577 4.899 4.320 0.002 0.000 0.286 391 K C -0.450 176.182 176.600 0.053 0.000 1.050 391 K CA -0.303 56.016 56.287 0.053 0.000 0.956 391 K CB 0.555 33.084 32.500 0.048 0.000 0.990 391 K HN 0.843 nan 8.250 nan 0.000 0.475 392 R N 3.504 124.040 120.500 0.059 0.000 2.536 392 R HA 0.135 4.476 4.340 0.002 0.000 0.269 392 R C -1.255 175.093 176.300 0.079 0.000 1.113 392 R CA -0.794 55.344 56.100 0.063 0.000 0.948 392 R CB 1.622 31.952 30.300 0.051 0.000 1.237 392 R HN 0.530 nan 8.270 nan 0.000 0.441 393 K N 3.832 124.302 120.400 0.116 0.000 2.349 393 K HA 0.161 4.482 4.320 0.002 0.000 0.289 393 K C 0.951 177.580 176.600 0.049 0.000 1.064 393 K CA -0.005 56.391 56.287 0.181 0.000 0.947 393 K CB 0.848 33.554 32.500 0.344 0.000 1.007 393 K HN 0.436 nan 8.250 nan 0.000 0.478 394 L N 1.825 122.984 121.223 -0.108 0.000 2.307 394 L HA 0.110 4.451 4.340 0.002 0.000 0.211 394 L C 1.107 177.878 176.870 -0.164 0.000 1.099 394 L CA 0.345 55.142 54.840 -0.071 0.000 0.816 394 L CB -0.359 41.709 42.059 0.015 0.000 0.952 394 L HN 1.011 nan 8.230 nan 0.000 0.455 395 G N -0.357 108.030 108.800 -0.688 0.000 2.422 395 G HA2 -0.150 3.812 3.960 0.002 0.000 0.607 395 G HA3 -0.150 3.812 3.960 0.002 0.000 0.607 395 G C -0.919 173.520 174.900 -0.767 0.000 1.270 395 G CA -0.961 43.735 45.100 -0.674 0.000 0.992 395 G HN -0.107 nan 8.290 nan 0.000 0.499 396 F N 0.201 120.027 119.950 -0.206 0.000 2.412 396 F HA 0.651 5.179 4.527 0.002 0.000 0.348 396 F C 0.274 175.955 175.800 -0.199 0.000 1.102 396 F CA 0.205 58.193 58.000 -0.021 0.000 1.196 396 F CB 1.100 40.157 39.000 0.094 0.000 1.144 396 F HN 0.380 nan 8.300 nan 0.000 0.541 397 Y N 1.326 121.710 120.300 0.140 0.000 2.350 397 Y HA 0.314 4.865 4.550 0.002 0.000 0.338 397 Y C 0.110 176.097 175.900 0.145 0.000 0.961 397 Y CA -1.249 56.909 58.100 0.097 0.000 1.100 397 Y CB 1.132 39.610 38.460 0.030 0.000 1.179 397 Y HN 0.581 nan 8.280 nan 0.000 0.454 398 E N 1.429 121.766 120.200 0.229 0.000 2.410 398 E HA -0.112 4.239 4.350 0.002 0.000 0.255 398 E C 0.116 176.905 176.600 0.314 0.000 1.194 398 E CA -0.280 56.255 56.400 0.225 0.000 0.955 398 E CB 0.607 30.397 29.700 0.149 0.000 0.988 398 E HN 0.755 nan 8.360 nan 0.000 0.461 399 W N 1.640 122.979 121.300 0.065 0.000 2.325 399 W HA -0.188 4.473 4.660 0.002 0.000 0.299 399 W C 1.827 178.364 176.519 0.029 0.000 1.215 399 W CA 2.225 59.595 57.345 0.041 0.000 1.244 399 W CB -0.687 28.789 29.460 0.027 0.000 1.140 399 W HN 0.585 nan 8.180 nan 0.000 0.523 400 T N -1.937 112.647 114.554 0.049 0.000 3.107 400 T HA 0.120 4.471 4.350 0.002 0.000 0.249 400 T C 1.129 175.807 174.700 -0.037 0.000 1.096 400 T CA 0.403 62.429 62.100 -0.124 0.000 1.012 400 T CB -0.561 68.247 68.868 -0.100 0.000 0.977 400 T HN 0.063 nan 8.240 nan 0.000 0.527 401 S N 1.564 117.304 115.700 0.066 0.000 2.655 401 S HA 0.575 5.046 4.470 0.002 0.000 0.265 401 S C -0.057 174.596 174.600 0.089 0.000 1.240 401 S CA -1.098 57.160 58.200 0.095 0.000 0.986 401 S CB 0.935 64.243 63.200 0.181 0.000 0.985 401 S HN 0.385 nan 8.310 nan 0.000 0.562 402 R N -0.077 120.482 120.500 0.097 0.000 2.740 402 R HA 0.567 4.908 4.340 0.002 0.000 0.282 402 R C -1.277 175.077 176.300 0.090 0.000 0.969 402 R CA -0.772 55.352 56.100 0.039 0.000 0.918 402 R CB 1.456 31.746 30.300 -0.017 0.000 1.175 402 R HN 0.714 nan 8.270 nan 0.000 0.464 403 L N 1.746 122.949 121.223 -0.033 0.000 2.313 403 L HA 0.494 4.835 4.340 0.002 0.000 0.283 403 L C -0.385 176.453 176.870 -0.053 0.000 1.013 403 L CA -0.670 54.123 54.840 -0.079 0.000 0.816 403 L CB 1.320 43.196 42.059 -0.306 0.000 1.236 403 L HN 0.495 nan 8.230 nan 0.000 0.419 404 R N 3.245 123.753 120.500 0.013 0.000 2.393 404 R HA 0.608 4.949 4.340 0.002 0.000 0.310 404 R C -1.102 175.232 176.300 0.057 0.000 0.968 404 R CA -0.286 55.817 56.100 0.005 0.000 0.867 404 R CB 1.590 31.914 30.300 0.039 0.000 1.124 404 R HN 0.742 nan 8.270 nan 0.000 0.450 405 S N 1.412 117.139 115.700 0.044 0.000 2.634 405 S HA 0.438 4.909 4.470 0.002 0.000 0.296 405 S C -1.591 173.059 174.600 0.084 0.000 1.104 405 S CA -0.714 57.553 58.200 0.111 0.000 0.920 405 S CB 1.385 64.634 63.200 0.081 0.000 1.111 405 S HN 0.596 nan 8.310 nan 0.000 0.493 406 H N 0.613 119.726 119.070 0.071 0.000 2.539 406 H HA 0.601 5.158 4.556 0.002 0.000 0.332 406 H C -0.822 174.566 175.328 0.100 0.000 1.031 406 H CA -0.285 55.820 56.048 0.095 0.000 1.206 406 H CB 0.682 30.488 29.762 0.074 0.000 1.446 406 H HN 0.339 nan 8.280 nan 0.000 0.496 407 I N 2.675 123.364 120.570 0.198 0.000 2.436 407 I HA 0.239 4.411 4.170 0.002 0.000 0.289 407 I C -0.284 175.911 176.117 0.130 0.000 1.010 407 I CA -1.084 60.310 61.300 0.158 0.000 1.098 407 I CB 1.469 39.577 38.000 0.180 0.000 1.266 407 I HN 0.504 nan 8.210 nan 0.000 0.434 408 N N 6.544 125.289 118.700 0.075 0.000 2.479 408 N HA 0.170 4.911 4.740 0.002 0.000 0.257 408 N C -2.480 173.020 175.510 -0.017 0.000 1.232 408 N CA -1.436 51.633 53.050 0.032 0.000 0.920 408 N CB 0.049 38.543 38.487 0.012 0.000 1.105 408 N HN 0.251 nan 8.380 nan 0.000 0.444 409 P HA -0.046 nan 4.420 nan 0.000 0.260 409 P C 0.530 177.719 177.300 -0.184 0.000 1.185 409 P CA 0.843 63.893 63.100 -0.084 0.000 0.763 409 P CB 0.009 31.668 31.700 -0.069 0.000 0.776 410 T N -0.876 113.552 114.554 -0.210 0.000 6.974 410 T HA -0.188 4.163 4.350 0.002 0.000 0.287 410 T C 0.712 175.139 174.700 -0.454 0.000 2.146 410 T CA 0.954 62.752 62.100 -0.504 0.000 3.451 410 T CB -2.327 65.814 68.868 -1.212 0.000 1.630 410 T HN 0.641 nan 8.240 nan 0.000 1.173 411 G N -0.346 108.320 108.800 -0.223 0.000 2.557 411 G HA2 0.602 4.563 3.960 0.002 0.000 0.292 411 G HA3 0.602 4.563 3.960 0.002 0.000 0.292 411 G C -0.582 174.275 174.900 -0.073 0.000 1.237 411 G CA 0.031 45.036 45.100 -0.157 0.000 0.978 411 G HN 0.729 nan 8.290 nan 0.000 0.498 412 T N -0.725 113.789 114.554 -0.067 0.000 2.952 412 T HA 0.402 4.753 4.350 0.002 0.000 0.305 412 T C -0.715 173.970 174.700 -0.025 0.000 1.064 412 T CA -0.323 61.754 62.100 -0.039 0.000 1.008 412 T CB 1.915 70.745 68.868 -0.064 0.000 1.078 412 T HN 0.346 nan 8.240 nan 0.000 0.459 413 V N 3.848 123.759 119.914 -0.004 0.000 2.383 413 V HA 0.460 4.581 4.120 0.002 0.000 0.275 413 V C -0.307 175.786 176.094 -0.003 0.000 1.036 413 V CA -0.698 61.606 62.300 0.006 0.000 0.889 413 V CB 1.093 32.929 31.823 0.022 0.000 0.985 413 V HN 0.662 nan 8.190 nan 0.000 0.459 414 L N 7.189 128.412 121.223 -0.000 0.000 2.295 414 L HA 0.654 4.996 4.340 0.002 0.000 0.285 414 L C -0.599 176.279 176.870 0.013 0.000 1.035 414 L CA 0.209 55.051 54.840 0.004 0.000 0.806 414 L CB 1.145 43.204 42.059 -0.000 0.000 1.214 414 L HN 0.508 nan 8.230 nan 0.000 0.426 415 L N 3.947 125.181 121.223 0.018 0.000 2.370 415 L HA 0.588 4.929 4.340 0.002 0.000 0.266 415 L C -0.873 176.021 176.870 0.041 0.000 1.002 415 L CA -0.809 54.040 54.840 0.016 0.000 0.818 415 L CB 2.160 44.212 42.059 -0.011 0.000 1.325 415 L HN 0.595 nan 8.230 nan 0.000 0.418 416 Q N 2.000 121.830 119.800 0.049 0.000 2.331 416 Q HA 0.600 4.941 4.340 0.002 0.000 0.267 416 Q C -1.819 174.235 176.000 0.089 0.000 1.006 416 Q CA -0.562 55.288 55.803 0.078 0.000 0.818 416 Q CB 1.782 30.566 28.738 0.076 0.000 1.276 416 Q HN 0.404 nan 8.270 nan 0.000 0.450 417 L N 3.761 125.061 121.223 0.129 0.000 2.296 417 L HA 0.441 4.782 4.340 0.002 0.000 0.286 417 L C -0.527 176.448 176.870 0.174 0.000 1.023 417 L CA -0.269 54.651 54.840 0.132 0.000 0.812 417 L CB 1.688 43.818 42.059 0.118 0.000 1.223 417 L HN 0.623 nan 8.230 nan 0.000 0.421 418 E N 2.762 123.063 120.200 0.169 0.000 2.156 418 E HA 0.190 4.541 4.350 0.002 0.000 0.279 418 E C -0.482 176.220 176.600 0.170 0.000 0.965 418 E CA -0.457 56.040 56.400 0.160 0.000 0.789 418 E CB 1.676 31.461 29.700 0.142 0.000 1.098 418 E HN 0.423 nan 8.360 nan 0.000 0.397 419 N N 2.004 120.798 118.700 0.157 0.000 2.468 419 N HA -0.039 4.702 4.740 0.002 0.000 0.265 419 N C 1.056 176.653 175.510 0.145 0.000 1.199 419 N CA 0.288 53.419 53.050 0.135 0.000 0.928 419 N CB 0.916 39.468 38.487 0.109 0.000 1.059 419 N HN 0.404 nan 8.380 nan 0.000 0.467 420 T N 1.950 116.611 114.554 0.178 0.000 2.803 420 T HA -0.164 4.187 4.350 0.002 0.000 0.269 420 T C 2.087 176.865 174.700 0.131 0.000 1.052 420 T CA 0.888 63.115 62.100 0.213 0.000 1.136 420 T CB -0.017 69.004 68.868 0.254 0.000 0.864 420 T HN 0.509 nan 8.240 nan 0.000 0.467 421 M N 0.641 120.294 119.600 0.088 0.000 2.144 421 M HA -0.127 4.354 4.480 0.002 0.000 0.260 421 M C 2.481 178.816 176.300 0.057 0.000 1.067 421 M CA 1.667 57.002 55.300 0.058 0.000 1.095 421 M CB -0.810 31.813 32.600 0.038 0.000 1.365 421 M HN 0.311 nan 8.290 nan 0.000 0.406 422 Q N -0.253 119.588 119.800 0.067 0.000 2.378 422 Q HA 0.074 4.416 4.340 0.002 0.000 0.205 422 Q C 1.670 177.703 176.000 0.056 0.000 0.954 422 Q CA 0.988 56.825 55.803 0.056 0.000 0.901 422 Q CB -0.041 28.732 28.738 0.058 0.000 0.981 422 Q HN 0.487 nan 8.270 nan 0.000 0.483 423 M N -1.477 118.169 119.600 0.077 0.000 2.541 423 M HA 0.040 4.521 4.480 0.002 0.000 0.252 423 M C 1.683 178.020 176.300 0.060 0.000 1.125 423 M CA 0.338 55.682 55.300 0.073 0.000 1.091 423 M CB 0.477 33.147 32.600 0.116 0.000 1.420 423 M HN -0.014 nan 8.290 nan 0.000 0.486 424 S N 0.663 116.396 115.700 0.056 0.000 2.371 424 S HA 0.088 4.559 4.470 0.002 0.000 0.224 424 S C 0.954 175.570 174.600 0.027 0.000 1.029 424 S CA 0.720 58.942 58.200 0.037 0.000 0.978 424 S CB -0.094 63.126 63.200 0.033 0.000 0.833 424 S HN 0.286 nan 8.310 nan 0.000 0.466 425 L N 0.000 121.240 121.223 0.028 0.000 2.949 425 L HA 0.000 4.341 4.340 0.002 0.000 0.249 425 L CA 0.000 54.852 54.840 0.021 0.000 0.813 425 L CB 0.000 42.071 42.059 0.021 0.000 0.961 425 L HN 0.000 nan 8.230 nan 0.000 0.502