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 1r46_1_A 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 cEWPLYMWPF 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 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 0.000 176.908 176.870 0.063 0.000 1.165 32 L CA 0.000 54.904 54.840 0.107 0.000 0.813 32 L CB 0.000 42.178 42.059 0.198 0.000 0.961 33 D N 3.201 123.615 120.400 0.024 0.000 2.545 33 D HA 0.116 4.756 4.640 -0.000 0.000 0.227 33 D C -0.020 176.300 176.300 0.033 0.000 1.150 33 D CA 0.075 54.087 54.000 0.019 0.000 1.046 33 D CB 0.368 41.165 40.800 -0.004 0.000 1.098 33 D HN 0.690 nan 8.370 nan 0.000 0.502 34 N N 1.110 119.843 118.700 0.056 0.000 2.282 34 N HA 0.166 4.906 4.740 -0.000 0.000 0.240 34 N C 1.133 176.684 175.510 0.069 0.000 1.182 34 N CA -0.129 52.957 53.050 0.060 0.000 0.874 34 N CB 0.675 39.205 38.487 0.072 0.000 1.126 34 N HN 0.248 nan 8.380 nan 0.000 0.516 35 G N -0.004 108.836 108.800 0.067 0.000 2.187 35 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.261 35 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.261 35 G C -0.464 174.499 174.900 0.105 0.000 1.000 35 G CA 0.708 45.854 45.100 0.076 0.000 0.718 35 G HN 0.390 nan 8.290 nan 0.000 0.519 36 L N -1.451 119.846 121.223 0.123 0.000 2.333 36 L HA 0.689 5.029 4.340 -0.000 0.000 0.269 36 L C 1.218 178.211 176.870 0.205 0.000 1.010 36 L CA -0.624 54.313 54.840 0.161 0.000 0.818 36 L CB 1.946 44.103 42.059 0.162 0.000 1.306 36 L HN 1.176 nan 8.230 nan 0.000 0.430 37 A N 1.402 124.371 122.820 0.248 0.000 2.667 37 A HA -0.161 4.159 4.320 -0.000 0.000 0.298 37 A C 0.996 178.872 177.584 0.485 0.000 1.483 37 A CA 0.387 52.651 52.037 0.377 0.000 0.738 37 A CB -1.162 18.139 19.000 0.501 0.000 1.067 37 A HN 0.715 nan 8.150 nan 0.000 0.451 38 R N -0.018 120.680 120.500 0.330 0.000 2.319 38 R HA 0.112 4.452 4.340 -0.000 0.000 0.204 38 R C 0.813 177.368 176.300 0.425 0.000 0.954 38 R CA 1.223 57.514 56.100 0.319 0.000 1.066 38 R CB -0.872 29.538 30.300 0.183 0.000 0.991 38 R HN 1.267 nan 8.270 nan 0.000 0.486 39 T N -3.486 111.299 114.554 0.385 0.000 2.853 39 T HA 0.470 4.820 4.350 -0.000 0.000 0.311 39 T C -3.145 171.368 174.700 -0.312 0.000 1.307 39 T CA -2.332 59.797 62.100 0.048 0.000 1.019 39 T CB 2.935 71.790 68.868 -0.021 0.000 1.264 39 T HN -0.303 nan 8.240 nan 0.000 0.497 40 P HA 0.208 nan 4.420 nan 0.000 0.266 40 P C -0.075 177.000 177.300 -0.376 0.000 1.193 40 P CA 0.052 62.512 63.100 -1.066 0.000 0.770 40 P CB 0.120 31.265 31.700 -0.925 0.000 0.836 41 T N 3.853 118.279 114.554 -0.213 0.000 2.907 41 T HA 0.376 4.726 4.350 -0.000 0.000 0.298 41 T C 0.305 175.089 174.700 0.140 0.000 1.017 41 T CA 0.118 62.237 62.100 0.031 0.000 1.118 41 T CB -0.046 68.939 68.868 0.196 0.000 0.948 41 T HN 0.267 nan 8.240 nan 0.000 0.531 42 M N 2.450 122.088 119.600 0.062 0.000 2.259 42 M HA 0.603 5.083 4.480 -0.000 0.000 0.304 42 M C 0.415 176.708 176.300 -0.013 0.000 1.019 42 M CA -0.522 54.790 55.300 0.021 0.000 0.922 42 M CB 2.234 34.718 32.600 -0.193 0.000 1.600 42 M HN 0.891 nan 8.290 nan 0.000 0.433 43 G N 1.679 110.355 108.800 -0.206 0.000 2.694 43 G HA2 0.565 4.525 3.960 -0.000 0.000 0.246 43 G HA3 0.565 4.525 3.960 -0.000 0.000 0.246 43 G C -2.858 171.972 174.900 -0.115 0.000 1.205 43 G CA -0.463 44.492 45.100 -0.242 0.000 0.891 43 G HN 0.682 nan 8.290 nan 0.000 0.515 44 W N -0.052 121.083 121.300 -0.274 0.000 3.129 44 W HA 0.786 5.446 4.660 -0.000 0.000 0.333 44 W C -1.777 174.808 176.519 0.111 0.000 1.141 44 W CA -0.793 56.498 57.345 -0.089 0.000 1.224 44 W CB 1.792 31.197 29.460 -0.092 0.000 1.393 44 W HN 0.445 nan 8.180 nan 0.000 0.499 45 L N 5.964 126.906 121.223 -0.469 0.000 2.438 45 L HA 0.244 4.583 4.340 -0.000 0.000 0.270 45 L C 0.954 177.353 176.870 -0.785 0.000 0.972 45 L CA -0.719 53.968 54.840 -0.254 0.000 0.831 45 L CB 1.661 43.789 42.059 0.115 0.000 1.273 45 L HN 0.862 nan 8.230 nan 0.000 0.405 46 H N 2.908 121.702 119.070 -0.461 0.000 2.521 46 H HA -0.132 4.423 4.556 -0.000 0.000 0.286 46 H C 1.485 176.863 175.328 0.083 0.000 1.034 46 H CA 1.121 57.032 56.048 -0.230 0.000 1.278 46 H CB -0.034 29.922 29.762 0.323 0.000 1.386 46 H HN 0.722 nan 8.280 nan 0.000 0.567 47 W N 2.243 123.223 121.300 -0.532 0.000 2.194 47 W HA -0.320 4.340 4.660 -0.000 0.000 0.325 47 W C 2.260 178.726 176.519 -0.088 0.000 1.247 47 W CA 2.137 59.304 57.345 -0.297 0.000 1.129 47 W CB -0.411 28.914 29.460 -0.225 0.000 1.146 47 W HN 0.380 nan 8.180 nan 0.000 0.471 48 E N 0.600 120.655 120.200 -0.240 0.000 2.086 48 E HA -0.310 4.040 4.350 -0.000 0.000 0.200 48 E C 2.070 178.475 176.600 -0.325 0.000 1.012 48 E CA 2.191 58.409 56.400 -0.304 0.000 0.812 48 E CB -0.475 29.161 29.700 -0.108 0.000 0.743 48 E HN 0.117 nan 8.360 nan 0.000 0.453 49 R N -0.959 119.352 120.500 -0.315 0.000 2.090 49 R HA -0.039 4.300 4.340 -0.000 0.000 0.228 49 R C 1.860 177.775 176.300 -0.641 0.000 1.110 49 R CA 1.366 57.184 56.100 -0.470 0.000 0.973 49 R CB -0.376 29.559 30.300 -0.608 0.000 0.869 49 R HN 0.181 nan 8.270 nan 0.000 0.440 50 F N -1.012 118.895 119.950 -0.072 0.000 2.724 50 F HA 0.356 4.883 4.527 -0.000 0.000 0.306 50 F C 1.051 176.773 175.800 -0.129 0.000 1.100 50 F CA -0.090 57.895 58.000 -0.026 0.000 1.255 50 F CB 0.010 39.067 39.000 0.094 0.000 1.072 50 F HN -0.151 nan 8.300 nan 0.000 0.589 51 M N -0.987 118.423 119.600 -0.316 0.000 7.319 51 M HA -0.413 4.067 4.480 -0.000 0.000 0.170 51 M C 0.320 176.511 176.300 -0.182 0.000 0.480 51 M CA 1.591 56.340 55.300 -0.918 0.000 1.311 51 M CB -1.407 30.782 32.600 -0.686 0.000 0.421 51 M HN 0.211 nan 8.290 nan 0.000 0.514 52 c N 2.892 121.474 118.600 -0.030 0.000 2.566 52 c HA 0.441 5.010 4.570 -0.000 0.000 0.300 52 c C -0.070 174.121 174.090 0.169 0.000 1.147 52 c CA -0.686 55.799 56.329 0.260 0.000 1.644 52 c CB -1.291 41.462 42.510 0.406 0.000 1.691 52 c HN 0.484 nan 8.230 nan 0.000 0.440 53 N N 2.873 121.656 118.700 0.138 0.000 2.434 53 N HA 0.400 5.139 4.740 -0.000 0.000 0.272 53 N C 0.078 175.640 175.510 0.086 0.000 1.040 53 N CA -0.066 53.042 53.050 0.098 0.000 0.956 53 N CB 1.302 39.844 38.487 0.092 0.000 1.108 53 N HN 0.581 nan 8.380 nan 0.000 0.481 54 L N 1.676 122.948 121.223 0.082 0.000 2.878 54 L HA 0.240 4.580 4.340 -0.000 0.000 0.253 54 L C 0.450 177.345 176.870 0.042 0.000 1.135 54 L CA -0.074 54.809 54.840 0.072 0.000 0.943 54 L CB -0.089 42.039 42.059 0.114 0.000 1.307 54 L HN 0.412 nan 8.230 nan 0.000 0.545 55 D N 0.012 120.434 120.400 0.036 0.000 2.489 55 D HA 0.033 4.672 4.640 -0.000 0.000 0.237 55 D C 0.765 177.068 176.300 0.006 0.000 1.212 55 D CA 0.145 54.158 54.000 0.022 0.000 1.058 55 D CB 0.340 41.154 40.800 0.023 0.000 1.098 55 D HN 0.221 nan 8.370 nan 0.000 0.509 56 c N 2.815 121.412 118.600 -0.006 0.000 2.613 56 c HA 0.108 4.678 4.570 -0.000 0.000 0.273 56 c C 2.117 176.194 174.090 -0.022 0.000 1.304 56 c CA -0.504 55.810 56.329 -0.026 0.000 1.702 56 c CB -0.488 41.995 42.510 -0.046 0.000 1.792 56 c HN 0.564 nan 8.230 nan 0.000 0.588 57 Q N 1.351 121.145 119.800 -0.010 0.000 2.013 57 Q HA -0.014 4.326 4.340 -0.000 0.000 0.195 57 Q C 1.800 177.796 176.000 -0.007 0.000 0.974 57 Q CA 1.379 57.177 55.803 -0.009 0.000 0.826 57 Q CB -0.196 28.541 28.738 -0.003 0.000 0.895 57 Q HN 0.668 nan 8.270 nan 0.000 0.448 58 E N 0.172 120.371 120.200 -0.001 0.000 2.474 58 E HA 0.022 4.372 4.350 -0.000 0.000 0.194 58 E C -0.319 176.283 176.600 0.004 0.000 1.041 58 E CA 0.124 56.525 56.400 0.001 0.000 0.874 58 E CB 0.508 30.211 29.700 0.004 0.000 0.914 58 E HN 0.190 nan 8.360 nan 0.000 0.498 59 E N 0.401 120.602 120.200 0.002 0.000 3.074 59 E HA 0.062 4.412 4.350 -0.000 0.000 0.287 59 E C -2.105 174.490 176.600 -0.009 0.000 1.194 59 E CA -1.149 55.255 56.400 0.006 0.000 0.836 59 E CB 1.359 31.071 29.700 0.019 0.000 1.468 59 E HN -0.007 nan 8.360 nan 0.000 0.383 60 P HA -0.095 nan 4.420 nan 0.000 0.220 60 P C 0.346 177.602 177.300 -0.073 0.000 1.152 60 P CA 0.917 63.986 63.100 -0.051 0.000 0.812 60 P CB 0.541 32.213 31.700 -0.047 0.000 0.792 61 D N -0.491 119.881 120.400 -0.045 0.000 2.277 61 D HA 0.002 4.642 4.640 -0.000 0.000 0.208 61 D C 1.675 177.944 176.300 -0.053 0.000 0.962 61 D CA 0.865 54.830 54.000 -0.058 0.000 0.865 61 D CB 0.042 40.834 40.800 -0.012 0.000 0.939 61 D HN 0.161 nan 8.370 nan 0.000 0.510 62 S N -0.078 115.630 115.700 0.014 0.000 2.502 62 S HA 0.010 4.480 4.470 -0.000 0.000 0.215 62 S C 0.994 175.581 174.600 -0.022 0.000 1.009 62 S CA -0.405 57.871 58.200 0.126 0.000 0.908 62 S CB 0.497 63.822 63.200 0.209 0.000 0.801 62 S HN 0.388 nan 8.310 nan 0.000 0.505 63 c N 3.767 122.325 118.600 -0.071 0.000 2.590 63 c HA 0.259 4.829 4.570 -0.000 0.000 0.411 63 c C 0.509 174.485 174.090 -0.191 0.000 1.420 63 c CA -0.815 55.461 56.329 -0.090 0.000 1.643 63 c CB -1.715 40.746 42.510 -0.082 0.000 2.528 63 c HN 0.436 nan 8.230 nan 0.000 0.606 64 I N 7.700 128.187 120.570 -0.139 0.000 2.460 64 I HA 0.204 4.374 4.170 -0.000 0.000 0.297 64 I C 0.687 176.719 176.117 -0.142 0.000 1.139 64 I CA 0.756 61.965 61.300 -0.151 0.000 1.340 64 I CB -0.379 37.617 38.000 -0.008 0.000 1.444 64 I HN 0.928 nan 8.210 nan 0.000 0.557 65 S N 2.838 118.353 115.700 -0.308 0.000 2.556 65 S HA 0.248 4.718 4.470 -0.000 0.000 0.271 65 S C 0.612 174.886 174.600 -0.542 0.000 1.135 65 S CA -0.959 56.847 58.200 -0.656 0.000 0.858 65 S CB 1.701 64.631 63.200 -0.450 0.000 1.114 65 S HN 0.704 nan 8.310 nan 0.000 0.468 66 E N 1.028 120.691 120.200 -0.896 0.000 2.339 66 E HA -0.253 4.096 4.350 -0.000 0.000 0.201 66 E C 1.064 177.623 176.600 -0.070 0.000 1.015 66 E CA 1.285 57.581 56.400 -0.173 0.000 0.841 66 E CB -0.501 29.158 29.700 -0.068 0.000 0.754 66 E HN 0.636 nan 8.360 nan 0.000 0.508 67 K N 0.313 120.599 120.400 -0.191 0.000 2.076 67 K HA -0.042 4.278 4.320 -0.000 0.000 0.204 67 K C 1.964 178.466 176.600 -0.164 0.000 1.051 67 K CA 0.860 57.054 56.287 -0.155 0.000 0.949 67 K CB -0.218 32.176 32.500 -0.176 0.000 0.726 67 K HN 0.051 nan 8.250 nan 0.000 0.443 68 L N 0.526 121.598 121.223 -0.252 0.000 1.943 68 L HA -0.136 4.203 4.340 -0.000 0.000 0.215 68 L C 1.776 178.418 176.870 -0.380 0.000 1.074 68 L CA 1.828 56.420 54.840 -0.413 0.000 0.759 68 L CB -0.715 40.933 42.059 -0.685 0.000 0.888 68 L HN 0.086 nan 8.230 nan 0.000 0.433 69 F N -0.813 119.056 119.950 -0.134 0.000 2.154 69 F HA -0.281 4.245 4.527 -0.000 0.000 0.301 69 F C 2.655 178.424 175.800 -0.051 0.000 1.087 69 F CA 1.808 59.763 58.000 -0.075 0.000 1.274 69 F CB -0.737 38.303 39.000 0.066 0.000 1.009 69 F HN 0.187 nan 8.300 nan 0.000 0.485 70 M N -0.095 119.590 119.600 0.142 0.000 2.279 70 M HA -0.224 4.256 4.480 -0.000 0.000 0.264 70 M C 2.066 178.425 176.300 0.099 0.000 1.062 70 M CA 1.729 57.109 55.300 0.133 0.000 1.099 70 M CB -0.224 32.359 32.600 -0.027 0.000 1.394 70 M HN 0.316 nan 8.290 nan 0.000 0.426 71 E N -0.161 120.018 120.200 -0.035 0.000 2.045 71 E HA -0.123 4.227 4.350 -0.000 0.000 0.190 71 E C 2.044 178.573 176.600 -0.118 0.000 0.968 71 E CA 0.631 56.987 56.400 -0.073 0.000 0.813 71 E CB 0.120 29.738 29.700 -0.137 0.000 0.780 71 E HN 0.341 nan 8.360 nan 0.000 0.455 72 M N 0.818 120.265 119.600 -0.256 0.000 2.108 72 M HA -0.239 4.241 4.480 -0.000 0.000 0.257 72 M C 2.436 178.573 176.300 -0.271 0.000 1.071 72 M CA 1.700 56.754 55.300 -0.410 0.000 1.093 72 M CB -1.138 30.982 32.600 -0.801 0.000 1.345 72 M HN 0.249 nan 8.290 nan 0.000 0.403 73 A N -0.287 122.451 122.820 -0.136 0.000 1.883 73 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 73 A C 2.194 179.745 177.584 -0.055 0.000 1.186 73 A CA 1.769 53.761 52.037 -0.074 0.000 0.624 73 A CB -0.680 18.319 19.000 -0.001 0.000 0.822 73 A HN 0.447 nan 8.150 nan 0.000 0.444 74 E N -0.199 120.009 120.200 0.013 0.000 2.049 74 E HA -0.198 4.152 4.350 -0.000 0.000 0.198 74 E C 1.979 178.588 176.600 0.015 0.000 1.007 74 E CA 1.460 57.880 56.400 0.033 0.000 0.809 74 E CB -0.371 29.380 29.700 0.085 0.000 0.749 74 E HN 0.426 nan 8.360 nan 0.000 0.450 75 L N 0.426 121.650 121.223 0.001 0.000 1.989 75 L HA -0.191 4.149 4.340 -0.000 0.000 0.211 75 L C 2.699 179.660 176.870 0.153 0.000 1.071 75 L CA 1.675 56.544 54.840 0.049 0.000 0.749 75 L CB -0.866 41.192 42.059 -0.002 0.000 0.890 75 L HN 0.192 nan 8.230 nan 0.000 0.431 76 M N -1.447 118.206 119.600 0.089 0.000 2.331 76 M HA -0.236 4.244 4.480 -0.000 0.000 0.260 76 M C 1.919 178.355 176.300 0.227 0.000 1.072 76 M CA 1.183 56.615 55.300 0.221 0.000 1.065 76 M CB -0.436 32.189 32.600 0.041 0.000 1.392 76 M HN 0.163 nan 8.290 nan 0.000 0.427 77 V N -1.796 118.181 119.914 0.104 0.000 2.575 77 V HA -0.077 4.042 4.120 -0.000 0.000 0.242 77 V C 2.116 178.239 176.094 0.048 0.000 1.045 77 V CA 1.200 63.534 62.300 0.056 0.000 1.065 77 V CB -0.235 31.591 31.823 0.005 0.000 0.717 77 V HN 0.337 nan 8.190 nan 0.000 0.467 78 S N 0.559 116.294 115.700 0.057 0.000 2.426 78 S HA -0.189 4.281 4.470 -0.000 0.000 0.220 78 S C 1.450 176.057 174.600 0.011 0.000 1.040 78 S CA 1.383 59.606 58.200 0.038 0.000 1.094 78 S CB -0.388 62.843 63.200 0.051 0.000 1.072 78 S HN 0.542 nan 8.310 nan 0.000 0.415 79 E N 1.237 121.450 120.200 0.022 0.000 2.322 79 E HA 0.198 4.548 4.350 -0.000 0.000 0.195 79 E C 0.820 177.233 176.600 -0.311 0.000 1.198 79 E CA 0.195 56.527 56.400 -0.113 0.000 1.132 79 E CB -0.936 28.714 29.700 -0.085 0.000 1.213 79 E HN 0.642 nan 8.360 nan 0.000 0.450 80 G N 0.856 109.561 108.800 -0.159 0.000 2.366 80 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.299 80 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.299 80 G C 0.544 175.333 174.900 -0.184 0.000 1.020 80 G CA 0.551 45.562 45.100 -0.149 0.000 1.026 80 G HN 0.480 nan 8.290 nan 0.000 0.512 81 W N -0.600 120.737 121.300 0.060 0.000 2.476 81 W HA 0.150 4.810 4.660 -0.000 0.000 0.281 81 W C 2.523 179.152 176.519 0.183 0.000 1.230 81 W CA 1.117 58.545 57.345 0.139 0.000 1.287 81 W CB 0.014 29.514 29.460 0.066 0.000 1.108 81 W HN 0.385 nan 8.180 nan 0.000 0.567 82 K N 0.636 121.208 120.400 0.287 0.000 2.026 82 K HA -0.192 4.128 4.320 -0.000 0.000 0.208 82 K C 1.476 178.146 176.600 0.115 0.000 1.048 82 K CA 1.982 58.377 56.287 0.180 0.000 0.929 82 K CB -0.322 32.240 32.500 0.102 0.000 0.713 82 K HN -0.088 nan 8.250 nan 0.000 0.439 83 D N 0.321 120.762 120.400 0.069 0.000 2.158 83 D HA -0.177 4.463 4.640 -0.000 0.000 0.197 83 D C 1.659 177.972 176.300 0.022 0.000 0.995 83 D CA 1.427 55.442 54.000 0.024 0.000 0.846 83 D CB -0.153 40.641 40.800 -0.011 0.000 0.941 83 D HN 0.383 nan 8.370 nan 0.000 0.456 84 A N -0.791 122.059 122.820 0.050 0.000 1.968 84 A HA 0.309 4.629 4.320 -0.000 0.000 0.217 84 A C 1.972 179.545 177.584 -0.019 0.000 1.169 84 A CA 2.080 54.141 52.037 0.040 0.000 0.638 84 A CB 0.078 19.145 19.000 0.112 0.000 0.812 84 A HN 0.358 nan 8.150 nan 0.000 0.446 85 G N -3.167 105.622 108.800 -0.018 0.000 3.617 85 G HA2 0.014 3.974 3.960 -0.000 0.000 0.217 85 G HA3 0.014 3.974 3.960 -0.000 0.000 0.217 85 G C -0.134 174.668 174.900 -0.162 0.000 0.967 85 G CA -0.204 44.801 45.100 -0.159 0.000 0.878 85 G HN 0.241 nan 8.290 nan 0.000 0.439 86 Y N 1.846 122.243 120.300 0.161 0.000 2.544 86 Y HA 0.472 5.022 4.550 -0.000 0.000 0.330 86 Y C 1.415 177.392 175.900 0.129 0.000 1.136 86 Y CA 1.087 59.275 58.100 0.146 0.000 1.417 86 Y CB 1.104 39.677 38.460 0.189 0.000 1.229 86 Y HN 0.366 nan 8.280 nan 0.000 0.532 87 E N 1.857 122.199 120.200 0.237 0.000 2.603 87 E HA 0.097 4.447 4.350 -0.000 0.000 0.224 87 E C -1.057 175.547 176.600 0.007 0.000 0.896 87 E CA 0.003 56.473 56.400 0.117 0.000 1.224 87 E CB 0.379 30.130 29.700 0.085 0.000 1.206 87 E HN 0.666 nan 8.360 nan 0.000 0.576 88 Y N 0.991 121.306 120.300 0.025 0.000 2.335 88 Y HA 0.358 4.908 4.550 -0.000 0.000 0.339 88 Y C -0.490 175.426 175.900 0.027 0.000 0.987 88 Y CA -0.974 57.130 58.100 0.006 0.000 1.140 88 Y CB 1.456 39.891 38.460 -0.042 0.000 1.173 88 Y HN 0.057 nan 8.280 nan 0.000 0.486 89 L N 5.410 126.735 121.223 0.169 0.000 2.272 89 L HA 0.505 4.845 4.340 -0.000 0.000 0.284 89 L C -1.128 175.910 176.870 0.280 0.000 1.045 89 L CA -0.610 54.379 54.840 0.249 0.000 0.842 89 L CB -0.219 41.927 42.059 0.146 0.000 1.224 89 L HN 0.687 nan 8.230 nan 0.000 0.430 90 C N 5.456 124.991 119.300 0.391 0.000 2.351 90 C HA 0.572 5.032 4.460 -0.000 0.000 0.326 90 C C 0.347 175.572 174.990 0.391 0.000 1.272 90 C CA -1.249 57.970 59.018 0.336 0.000 1.650 90 C CB 0.534 28.513 27.740 0.399 0.000 2.257 90 C HN 0.638 nan 8.230 nan 0.000 0.505 91 I N 2.685 123.352 120.570 0.162 0.000 2.331 91 I HA 0.254 4.424 4.170 -0.000 0.000 0.292 91 I C 0.320 176.646 176.117 0.349 0.000 0.998 91 I CA 0.344 61.769 61.300 0.208 0.000 1.267 91 I CB 0.687 38.479 38.000 -0.346 0.000 1.386 91 I HN 0.659 nan 8.210 nan 0.000 0.476 92 D N 3.902 124.613 120.400 0.519 0.000 2.453 92 D HA 0.073 4.713 4.640 -0.000 0.000 0.282 92 D C -0.109 176.324 176.300 0.221 0.000 1.222 92 D CA -0.166 53.974 54.000 0.233 0.000 1.079 92 D CB 0.602 41.294 40.800 -0.181 0.000 1.128 92 D HN 0.443 nan 8.370 nan 0.000 0.568 93 D N -0.971 119.027 120.400 -0.669 0.000 2.419 93 D HA 0.002 4.642 4.640 -0.000 0.000 0.236 93 D C -0.103 176.291 176.300 0.157 0.000 1.165 93 D CA 0.230 53.827 54.000 -0.672 0.000 0.882 93 D CB 0.297 40.473 40.800 -1.041 0.000 1.201 93 D HN 0.511 nan 8.370 nan 0.000 0.443 94 c N 2.654 121.283 118.600 0.049 0.000 4.627 94 c HA -0.102 4.468 4.570 -0.000 0.000 0.273 94 c C 1.309 175.349 174.090 -0.083 0.000 1.191 94 c CA 0.014 56.289 56.329 -0.089 0.000 2.027 94 c CB -2.276 40.384 42.510 0.250 0.000 1.399 94 c HN 0.803 nan 8.230 nan 0.000 0.710 95 W N -0.025 121.182 121.300 -0.156 0.000 2.993 95 W HA 0.433 5.093 4.660 -0.000 0.000 0.290 95 W C 0.668 176.975 176.519 -0.354 0.000 1.203 95 W CA 0.184 57.392 57.345 -0.228 0.000 1.582 95 W CB -0.835 28.420 29.460 -0.341 0.000 1.033 95 W HN 0.498 nan 8.180 nan 0.000 0.594 96 M N 1.933 120.741 119.600 -1.320 0.000 2.368 96 M HA 0.751 5.231 4.480 -0.000 0.000 0.311 96 M C 0.058 175.976 176.300 -0.636 0.000 1.168 96 M CA -0.527 54.034 55.300 -1.231 0.000 1.044 96 M CB 0.931 32.651 32.600 -1.467 0.000 1.506 96 M HN -0.162 nan 8.290 nan 0.000 0.475 97 A N 0.808 123.442 122.820 -0.311 0.000 2.304 97 A HA 0.582 4.902 4.320 -0.000 0.000 0.301 97 A C -1.872 175.749 177.584 0.060 0.000 1.132 97 A CA -1.724 50.273 52.037 -0.066 0.000 0.819 97 A CB -0.023 18.971 19.000 -0.009 0.000 1.094 97 A HN 0.748 nan 8.150 nan 0.000 0.492 98 P HA -0.232 nan 4.420 nan 0.000 0.226 98 P C 0.125 177.470 177.300 0.075 0.000 1.154 98 P CA 2.256 65.459 63.100 0.171 0.000 0.901 98 P CB 0.081 31.842 31.700 0.101 0.000 0.788 99 Q N -3.451 116.368 119.800 0.032 0.000 2.578 99 Q HA 0.232 4.572 4.340 -0.000 0.000 0.284 99 Q C -0.707 175.278 176.000 -0.026 0.000 0.960 99 Q CA -0.948 54.849 55.803 -0.009 0.000 0.809 99 Q CB 0.895 29.628 28.738 -0.009 0.000 1.462 99 Q HN -0.116 nan 8.270 nan 0.000 0.392 100 R N 1.003 121.464 120.500 -0.065 0.000 2.890 100 R HA 0.017 4.356 4.340 -0.000 0.000 0.271 100 R C 0.071 176.361 176.300 -0.017 0.000 0.983 100 R CA 1.045 57.102 56.100 -0.072 0.000 1.145 100 R CB -0.425 29.806 30.300 -0.115 0.000 1.050 100 R HN 0.885 nan 8.270 nan 0.000 0.465 101 D N -1.294 119.104 120.400 -0.002 0.000 2.506 101 D HA 0.076 4.716 4.640 -0.000 0.000 0.272 101 D C 0.975 177.286 176.300 0.019 0.000 1.214 101 D CA -0.178 53.834 54.000 0.021 0.000 1.067 101 D CB 0.208 41.032 40.800 0.042 0.000 1.117 101 D HN 0.345 nan 8.370 nan 0.000 0.578 102 S N -0.744 114.970 115.700 0.024 0.000 2.365 102 S HA -0.334 4.136 4.470 -0.000 0.000 0.225 102 S C 1.749 176.362 174.600 0.022 0.000 1.039 102 S CA 1.537 59.750 58.200 0.022 0.000 1.033 102 S CB -0.798 62.415 63.200 0.022 0.000 0.887 102 S HN 0.624 nan 8.310 nan 0.000 0.447 103 E N 1.641 121.853 120.200 0.021 0.000 2.333 103 E HA 0.102 4.452 4.350 -0.000 0.000 0.198 103 E C 1.439 178.055 176.600 0.026 0.000 1.007 103 E CA 0.967 57.378 56.400 0.018 0.000 0.845 103 E CB -0.688 29.020 29.700 0.013 0.000 0.766 103 E HN 0.787 nan 8.360 nan 0.000 0.507 104 G N -0.358 108.460 108.800 0.030 0.000 2.195 104 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.224 104 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.224 104 G C 0.319 175.218 174.900 -0.000 0.000 0.990 104 G CA 0.131 45.273 45.100 0.069 0.000 0.639 104 G HN 0.259 nan 8.290 nan 0.000 0.514 105 R N -0.418 120.051 120.500 -0.050 0.000 2.652 105 R HA 0.729 5.069 4.340 -0.000 0.000 0.272 105 R C 0.940 177.154 176.300 -0.145 0.000 1.162 105 R CA -0.495 55.522 56.100 -0.137 0.000 1.199 105 R CB 0.402 30.619 30.300 -0.137 0.000 1.166 105 R HN 0.225 nan 8.270 nan 0.000 0.597 106 L N 0.565 121.690 121.223 -0.165 0.000 2.469 106 L HA 0.288 4.628 4.340 -0.000 0.000 0.253 106 L C -0.062 176.909 176.870 0.168 0.000 1.143 106 L CA -0.224 54.589 54.840 -0.046 0.000 0.804 106 L CB 0.624 42.684 42.059 0.001 0.000 1.214 106 L HN 0.585 nan 8.230 nan 0.000 0.476 107 Q N 0.332 120.231 119.800 0.166 0.000 2.352 107 Q HA 0.642 4.982 4.340 -0.000 0.000 0.270 107 Q C -1.439 174.622 176.000 0.102 0.000 1.006 107 Q CA -0.972 54.977 55.803 0.243 0.000 0.880 107 Q CB 1.742 30.564 28.738 0.140 0.000 1.392 107 Q HN 0.600 nan 8.270 nan 0.000 0.401 108 A N 1.696 124.619 122.820 0.172 0.000 2.477 108 A HA 0.170 4.490 4.320 -0.000 0.000 0.246 108 A C -0.128 177.502 177.584 0.076 0.000 1.078 108 A CA 0.108 52.200 52.037 0.091 0.000 0.770 108 A CB 0.037 19.072 19.000 0.059 0.000 1.011 108 A HN 0.826 nan 8.150 nan 0.000 0.494 109 D N 2.647 123.091 120.400 0.075 0.000 2.586 109 D HA 0.070 4.710 4.640 -0.000 0.000 0.234 109 D C -1.513 174.870 176.300 0.139 0.000 1.132 109 D CA -0.408 53.654 54.000 0.105 0.000 0.860 109 D CB 0.706 41.591 40.800 0.142 0.000 1.159 109 D HN 0.217 nan 8.370 nan 0.000 0.490 110 P HA -0.184 nan 4.420 nan 0.000 0.215 110 P C 0.849 178.164 177.300 0.025 0.000 1.157 110 P CA 1.466 64.597 63.100 0.053 0.000 0.874 110 P CB 0.194 31.917 31.700 0.039 0.000 0.790 111 Q N -0.939 118.873 119.800 0.020 0.000 2.096 111 Q HA -0.003 4.337 4.340 -0.000 0.000 0.197 111 Q C 2.066 178.026 176.000 -0.067 0.000 0.964 111 Q CA 1.353 57.144 55.803 -0.020 0.000 0.838 111 Q CB -0.498 28.235 28.738 -0.008 0.000 0.906 111 Q HN 0.246 nan 8.270 nan 0.000 0.444 112 R N -1.149 119.322 120.500 -0.049 0.000 2.280 112 R HA 0.178 4.517 4.340 -0.000 0.000 0.195 112 R C -0.255 175.742 176.300 -0.506 0.000 0.935 112 R CA 0.274 56.240 56.100 -0.224 0.000 1.033 112 R CB 0.512 30.719 30.300 -0.155 0.000 0.964 112 R HN 0.124 nan 8.270 nan 0.000 0.489 113 F N 0.609 120.536 119.950 -0.039 0.000 2.627 113 F HA 0.254 4.781 4.527 -0.000 0.000 0.344 113 F C -1.723 174.026 175.800 -0.085 0.000 1.505 113 F CA -2.030 55.944 58.000 -0.043 0.000 1.111 113 F CB 1.533 40.545 39.000 0.020 0.000 1.585 113 F HN -0.170 nan 8.300 nan 0.000 0.582 114 P HA -0.226 nan 4.420 nan 0.000 0.215 114 P C 1.147 178.402 177.300 -0.074 0.000 1.157 114 P CA 1.870 64.886 63.100 -0.139 0.000 0.868 114 P CB 0.200 31.699 31.700 -0.335 0.000 0.788 115 H N -0.497 118.587 119.070 0.024 0.000 2.555 115 H HA 0.267 4.823 4.556 -0.000 0.000 0.269 115 H C 1.356 176.671 175.328 -0.021 0.000 0.988 115 H CA 0.792 56.841 56.048 0.001 0.000 1.178 115 H CB -0.744 29.009 29.762 -0.014 0.000 1.373 115 H HN 0.247 nan 8.280 nan 0.000 0.588 116 G N 1.000 109.845 108.800 0.075 0.000 2.728 116 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.686 116 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.686 116 G C 0.863 175.629 174.900 -0.223 0.000 1.337 116 G CA -0.185 44.858 45.100 -0.096 0.000 0.861 116 G HN 0.122 nan 8.290 nan 0.000 0.597 117 I N 1.577 121.820 120.570 -0.544 0.000 2.113 117 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 117 I C 2.892 178.788 176.117 -0.367 0.000 1.064 117 I CA 2.526 63.487 61.300 -0.565 0.000 1.320 117 I CB -1.312 36.123 38.000 -0.942 0.000 1.028 117 I HN 0.875 nan 8.210 nan 0.000 0.406 118 R N 1.151 121.381 120.500 -0.449 0.000 2.133 118 R HA -0.267 4.072 4.340 -0.000 0.000 0.245 118 R C 2.265 178.548 176.300 -0.029 0.000 1.137 118 R CA 2.330 58.359 56.100 -0.119 0.000 0.947 118 R CB -0.338 29.941 30.300 -0.036 0.000 0.865 118 R HN 0.489 nan 8.270 nan 0.000 0.437 119 Q N 0.004 119.780 119.800 -0.040 0.000 2.124 119 Q HA -0.165 4.175 4.340 -0.000 0.000 0.202 119 Q C 2.188 178.209 176.000 0.036 0.000 0.977 119 Q CA 1.427 57.236 55.803 0.010 0.000 0.850 119 Q CB -0.116 28.626 28.738 0.008 0.000 0.901 119 Q HN 0.308 nan 8.270 nan 0.000 0.429 120 L N 0.698 121.928 121.223 0.011 0.000 1.961 120 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 120 L C 2.225 179.097 176.870 0.003 0.000 1.072 120 L CA 2.215 57.080 54.840 0.041 0.000 0.749 120 L CB -1.059 41.006 42.059 0.010 0.000 0.889 120 L HN 0.143 nan 8.230 nan 0.000 0.432 121 A N -0.121 122.654 122.820 -0.076 0.000 1.915 121 A HA -0.390 3.930 4.320 -0.000 0.000 0.220 121 A C 2.280 179.770 177.584 -0.156 0.000 1.198 121 A CA 2.436 54.361 52.037 -0.186 0.000 0.647 121 A CB -1.390 17.591 19.000 -0.031 0.000 0.825 121 A HN 0.770 nan 8.150 nan 0.000 0.456 122 N N -1.492 117.254 118.700 0.077 0.000 2.011 122 N HA -0.278 4.462 4.740 -0.000 0.000 0.199 122 N C 1.785 177.376 175.510 0.136 0.000 1.047 122 N CA 2.373 55.521 53.050 0.162 0.000 0.863 122 N CB -0.521 38.041 38.487 0.125 0.000 1.056 122 N HN 0.515 nan 8.380 nan 0.000 0.427 123 Y N 2.248 122.544 120.300 -0.007 0.000 2.014 123 Y HA -0.270 4.280 4.550 -0.000 0.000 0.272 123 Y C 2.619 178.502 175.900 -0.028 0.000 1.164 123 Y CA 1.964 60.058 58.100 -0.010 0.000 1.114 123 Y CB -0.887 37.566 38.460 -0.012 0.000 0.961 123 Y HN -0.040 nan 8.280 nan 0.000 0.489 124 V N 0.597 120.429 119.914 -0.137 0.000 2.252 124 V HA -0.457 3.662 4.120 -0.000 0.000 0.255 124 V C 2.502 178.452 176.094 -0.240 0.000 1.071 124 V CA 2.498 64.632 62.300 -0.276 0.000 1.050 124 V CB -1.089 30.560 31.823 -0.290 0.000 0.654 124 V HN 0.543 nan 8.190 nan 0.000 0.448 125 H N -0.383 118.635 119.070 -0.088 0.000 2.319 125 H HA -0.135 4.421 4.556 -0.000 0.000 0.299 125 H C 2.716 177.989 175.328 -0.091 0.000 1.092 125 H CA 1.878 57.881 56.048 -0.074 0.000 1.302 125 H CB -0.762 28.983 29.762 -0.029 0.000 1.373 125 H HN 0.480 nan 8.280 nan 0.000 0.497 126 S N 0.489 116.212 115.700 0.038 0.000 2.407 126 S HA -0.149 4.321 4.470 -0.000 0.000 0.235 126 S C 1.611 176.155 174.600 -0.093 0.000 1.036 126 S CA 1.291 59.482 58.200 -0.014 0.000 1.013 126 S CB -0.027 63.184 63.200 0.018 0.000 0.820 126 S HN 0.378 nan 8.310 nan 0.000 0.476 127 K N -0.253 120.025 120.400 -0.203 0.000 2.410 127 K HA 0.234 4.554 4.320 -0.000 0.000 0.200 127 K C 1.240 177.774 176.600 -0.110 0.000 1.023 127 K CA 0.562 56.728 56.287 -0.202 0.000 1.149 127 K CB 0.266 32.543 32.500 -0.371 0.000 0.859 127 K HN 0.496 nan 8.250 nan 0.000 0.514 128 G N 1.359 110.122 108.800 -0.062 0.000 2.195 128 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.246 128 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.246 128 G C 0.226 175.104 174.900 -0.036 0.000 0.984 128 G CA -0.056 45.026 45.100 -0.031 0.000 0.633 128 G HN 0.178 nan 8.290 nan 0.000 0.525 129 L N -0.244 120.938 121.223 -0.068 0.000 2.448 129 L HA 0.668 5.008 4.340 -0.000 0.000 0.258 129 L C 0.626 177.426 176.870 -0.118 0.000 1.104 129 L CA -0.871 53.907 54.840 -0.102 0.000 0.800 129 L CB 0.907 42.901 42.059 -0.108 0.000 1.241 129 L HN -0.013 nan 8.230 nan 0.000 0.472 130 K N 1.203 121.455 120.400 -0.247 0.000 2.324 130 K HA 0.507 4.827 4.320 -0.000 0.000 0.253 130 K C -1.317 175.166 176.600 -0.195 0.000 0.932 130 K CA -0.862 55.267 56.287 -0.264 0.000 0.799 130 K CB 2.590 34.714 32.500 -0.627 0.000 1.154 130 K HN 0.201 nan 8.250 nan 0.000 0.425 131 L N 1.298 122.435 121.223 -0.144 0.000 2.312 131 L HA 0.502 4.842 4.340 -0.000 0.000 0.281 131 L C -0.177 176.731 176.870 0.063 0.000 1.070 131 L CA 0.339 55.136 54.840 -0.072 0.000 0.805 131 L CB 1.298 43.258 42.059 -0.166 0.000 1.174 131 L HN 0.752 nan 8.230 nan 0.000 0.434 132 G N 4.730 113.590 108.800 0.100 0.000 2.452 132 G HA2 0.626 4.586 3.960 -0.000 0.000 0.324 132 G HA3 0.626 4.586 3.960 -0.000 0.000 0.324 132 G C -1.641 173.258 174.900 -0.001 0.000 1.214 132 G CA -0.382 44.805 45.100 0.145 0.000 0.947 132 G HN 0.615 nan 8.290 nan 0.000 0.478 133 I N 0.221 120.748 120.570 -0.072 0.000 2.892 133 I HA 0.637 4.807 4.170 -0.000 0.000 0.306 133 I C -1.422 174.664 176.117 -0.052 0.000 1.078 133 I CA -1.600 59.560 61.300 -0.233 0.000 1.032 133 I CB 2.270 40.003 38.000 -0.444 0.000 1.229 133 I HN 0.514 nan 8.210 nan 0.000 0.435 134 Y N 5.301 125.548 120.300 -0.088 0.000 2.334 134 Y HA 0.789 5.338 4.550 -0.000 0.000 0.328 134 Y C -0.221 175.937 175.900 0.430 0.000 1.130 134 Y CA 0.224 58.452 58.100 0.213 0.000 1.163 134 Y CB 1.202 39.868 38.460 0.343 0.000 1.207 134 Y HN 0.781 nan 8.280 nan 0.000 0.471 135 A N 3.373 126.124 122.820 -0.114 0.000 2.681 135 A HA 0.713 5.033 4.320 -0.000 0.000 0.278 135 A C -1.743 175.688 177.584 -0.255 0.000 1.272 135 A CA -0.432 51.720 52.037 0.191 0.000 0.750 135 A CB 1.540 20.850 19.000 0.516 0.000 1.351 135 A HN 0.634 nan 8.150 nan 0.000 0.514 136 D N -1.791 118.517 120.400 -0.154 0.000 2.746 136 D HA 0.112 4.752 4.640 -0.000 0.000 0.211 136 D C -0.001 175.890 176.300 -0.681 0.000 1.242 136 D CA 0.018 53.660 54.000 -0.597 0.000 0.790 136 D CB 1.927 42.613 40.800 -0.190 0.000 1.744 136 D HN 0.573 nan 8.370 nan 0.000 0.520 137 V N 3.248 122.446 119.914 -1.193 0.000 2.515 137 V HA 0.158 4.278 4.120 -0.000 0.000 0.250 137 V C 1.342 177.399 176.094 -0.062 0.000 1.058 137 V CA 2.405 64.369 62.300 -0.559 0.000 1.064 137 V CB -0.299 31.014 31.823 -0.849 0.000 0.675 137 V HN 0.544 nan 8.190 nan 0.000 0.461 138 G N -0.398 108.302 108.800 -0.167 0.000 2.485 138 G HA2 0.009 3.969 3.960 -0.000 0.000 0.260 138 G HA3 0.009 3.969 3.960 -0.000 0.000 0.260 138 G C 0.587 175.496 174.900 0.015 0.000 1.459 138 G CA 0.266 45.318 45.100 -0.080 0.000 1.060 138 G HN 0.389 nan 8.290 nan 0.000 0.546 139 N N -0.329 118.366 118.700 -0.009 0.000 2.446 139 N HA 0.096 4.835 4.740 -0.000 0.000 0.179 139 N C 0.337 175.832 175.510 -0.025 0.000 1.054 139 N CA 0.746 53.791 53.050 -0.009 0.000 0.905 139 N CB 0.323 38.752 38.487 -0.096 0.000 0.973 139 N HN 0.372 nan 8.380 nan 0.000 0.448 140 K N -0.864 119.561 120.400 0.041 0.000 2.555 140 K HA 0.238 4.558 4.320 -0.000 0.000 0.279 140 K C -0.562 176.228 176.600 0.317 0.000 0.986 140 K CA -0.644 55.694 56.287 0.086 0.000 0.880 140 K CB 1.838 34.210 32.500 -0.212 0.000 1.474 140 K HN -0.071 nan 8.250 nan 0.000 0.433 141 T N -2.653 112.081 114.554 0.299 0.000 2.816 141 T HA 0.118 4.468 4.350 -0.000 0.000 0.282 141 T C 1.315 176.227 174.700 0.353 0.000 0.993 141 T CA -0.652 61.660 62.100 0.354 0.000 0.994 141 T CB 0.594 69.763 68.868 0.500 0.000 1.025 141 T HN 0.698 nan 8.240 nan 0.000 0.529 142 c N 0.575 119.318 118.600 0.240 0.000 2.422 142 c HA 0.164 4.734 4.570 -0.000 0.000 0.286 142 c C 3.033 177.239 174.090 0.193 0.000 1.412 142 c CA 0.494 56.892 56.329 0.115 0.000 1.786 142 c CB -2.186 40.341 42.510 0.029 0.000 1.835 142 c HN 0.985 nan 8.230 nan 0.000 0.533 143 A N -0.412 122.551 122.820 0.237 0.000 2.072 143 A HA 0.430 4.749 4.320 -0.000 0.000 0.216 143 A C 2.035 179.683 177.584 0.108 0.000 1.156 143 A CA 1.622 53.812 52.037 0.253 0.000 0.701 143 A CB -0.466 18.794 19.000 0.433 0.000 0.816 143 A HN 1.040 nan 8.150 nan 0.000 0.458 144 G N -2.005 106.871 108.800 0.126 0.000 2.307 144 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.210 144 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.210 144 G C 0.163 174.942 174.900 -0.202 0.000 1.005 144 G CA -0.095 44.955 45.100 -0.084 0.000 0.634 144 G HN 0.307 nan 8.290 nan 0.000 0.496 145 F N 3.970 123.941 119.950 0.035 0.000 2.586 145 F HA 0.362 4.889 4.527 -0.000 0.000 0.344 145 F C -0.783 175.005 175.800 -0.021 0.000 1.188 145 F CA -0.663 57.325 58.000 -0.021 0.000 1.359 145 F CB -0.198 38.765 39.000 -0.062 0.000 1.129 145 F HN -0.027 nan 8.300 nan 0.000 0.609 146 P HA -0.099 nan 4.420 nan 0.000 0.266 146 P C 0.083 177.420 177.300 0.061 0.000 1.162 146 P CA 0.475 63.589 63.100 0.024 0.000 0.758 146 P CB 0.233 31.909 31.700 -0.040 0.000 0.774 147 G N 1.336 110.161 108.800 0.042 0.000 2.975 147 G HA2 0.349 4.308 3.960 -0.000 0.000 0.159 147 G HA3 0.349 4.308 3.960 -0.000 0.000 0.159 147 G C 0.093 175.054 174.900 0.102 0.000 1.525 147 G CA -0.188 44.965 45.100 0.089 0.000 1.075 147 G HN 0.494 nan 8.290 nan 0.000 0.574 148 S N -1.197 114.601 115.700 0.163 0.000 2.927 148 S HA 0.166 4.636 4.470 -0.000 0.000 0.246 148 S C -0.548 174.034 174.600 -0.030 0.000 0.907 148 S CA -0.600 57.709 58.200 0.182 0.000 1.326 148 S CB 0.161 63.613 63.200 0.419 0.000 1.216 148 S HN 0.380 nan 8.310 nan 0.000 0.652 149 F N 3.769 123.645 119.950 -0.122 0.000 2.541 149 F HA 0.472 4.999 4.527 -0.000 0.000 0.378 149 F C 1.202 176.781 175.800 -0.367 0.000 1.068 149 F CA 0.526 58.338 58.000 -0.313 0.000 1.199 149 F CB -0.037 38.909 39.000 -0.089 0.000 1.091 149 F HN 0.393 nan 8.300 nan 0.000 0.555 150 G N 5.603 113.732 108.800 -1.119 0.000 2.333 150 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.296 150 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.296 150 G C -0.369 174.038 174.900 -0.822 0.000 1.059 150 G CA 0.620 45.179 45.100 -0.902 0.000 1.050 150 G HN 0.837 nan 8.290 nan 0.000 0.508 151 Y N -3.058 116.893 120.300 -0.582 0.000 2.690 151 Y HA 0.138 4.688 4.550 -0.000 0.000 0.306 151 Y C 2.195 177.942 175.900 -0.255 0.000 0.927 151 Y CA -0.104 57.797 58.100 -0.332 0.000 1.039 151 Y CB -0.568 37.748 38.460 -0.242 0.000 1.437 151 Y HN 0.203 nan 8.280 nan 0.000 0.585 152 Y N 1.384 121.657 120.300 -0.045 0.000 2.003 152 Y HA -0.404 4.146 4.550 -0.000 0.000 0.261 152 Y C 2.178 177.957 175.900 -0.201 0.000 1.211 152 Y CA 1.809 59.795 58.100 -0.189 0.000 1.098 152 Y CB -1.210 36.935 38.460 -0.525 0.000 0.925 152 Y HN 0.146 nan 8.280 nan 0.000 0.498 153 D N 0.046 120.409 120.400 -0.063 0.000 2.108 153 D HA -0.210 4.430 4.640 -0.000 0.000 0.190 153 D C 2.385 178.646 176.300 -0.065 0.000 0.995 153 D CA 2.051 56.021 54.000 -0.049 0.000 0.834 153 D CB -0.613 40.178 40.800 -0.014 0.000 0.967 153 D HN 0.336 nan 8.370 nan 0.000 0.446 154 I N 1.412 121.945 120.570 -0.060 0.000 2.113 154 I HA -0.297 3.872 4.170 -0.000 0.000 0.242 154 I C 2.102 178.100 176.117 -0.199 0.000 1.064 154 I CA 1.291 62.539 61.300 -0.086 0.000 1.320 154 I CB -0.344 37.659 38.000 0.005 0.000 1.028 154 I HN -0.093 nan 8.210 nan 0.000 0.406 155 D N 0.999 121.277 120.400 -0.203 0.000 2.104 155 D HA -0.173 4.466 4.640 -0.000 0.000 0.194 155 D C 2.260 178.243 176.300 -0.528 0.000 0.994 155 D CA 1.724 55.443 54.000 -0.470 0.000 0.830 155 D CB -0.341 40.344 40.800 -0.190 0.000 0.959 155 D HN 0.380 nan 8.370 nan 0.000 0.452 156 A N 0.598 123.346 122.820 -0.120 0.000 1.873 156 A HA -0.290 4.030 4.320 -0.000 0.000 0.218 156 A C 2.199 179.744 177.584 -0.063 0.000 1.193 156 A CA 2.205 54.261 52.037 0.032 0.000 0.629 156 A CB -0.853 18.134 19.000 -0.022 0.000 0.826 156 A HN 0.157 nan 8.150 nan 0.000 0.447 157 Q N -0.633 119.088 119.800 -0.133 0.000 2.096 157 Q HA -0.118 4.222 4.340 -0.000 0.000 0.204 157 Q C 2.153 178.014 176.000 -0.231 0.000 0.982 157 Q CA 2.386 58.110 55.803 -0.131 0.000 0.850 157 Q CB -0.755 27.913 28.738 -0.116 0.000 0.901 157 Q HN 0.700 nan 8.270 nan 0.000 0.422 158 T N 0.075 114.366 114.554 -0.439 0.000 2.622 158 T HA -0.150 4.200 4.350 -0.000 0.000 0.266 158 T C 1.345 175.567 174.700 -0.796 0.000 1.047 158 T CA 1.635 63.274 62.100 -0.769 0.000 1.159 158 T CB -0.540 67.673 68.868 -1.092 0.000 0.863 158 T HN 0.210 nan 8.240 nan 0.000 0.422 159 F N 2.042 121.721 119.950 -0.452 0.000 2.065 159 F HA -0.041 4.486 4.527 -0.000 0.000 0.298 159 F C 2.786 178.576 175.800 -0.017 0.000 1.112 159 F CA 0.643 58.543 58.000 -0.167 0.000 1.212 159 F CB -1.482 37.476 39.000 -0.069 0.000 0.975 159 F HN 0.148 nan 8.300 nan 0.000 0.476 160 A N -0.103 122.807 122.820 0.150 0.000 1.873 160 A HA -0.291 4.029 4.320 -0.000 0.000 0.218 160 A C 2.234 179.882 177.584 0.106 0.000 1.193 160 A CA 2.194 54.297 52.037 0.110 0.000 0.629 160 A CB -1.222 17.807 19.000 0.048 0.000 0.826 160 A HN 0.412 nan 8.150 nan 0.000 0.447 161 D N -1.324 119.096 120.400 0.034 0.000 2.106 161 D HA -0.213 4.427 4.640 -0.000 0.000 0.191 161 D C 1.754 178.192 176.300 0.230 0.000 0.997 161 D CA 1.511 55.553 54.000 0.070 0.000 0.834 161 D CB -0.346 40.442 40.800 -0.021 0.000 0.956 161 D HN 0.573 nan 8.370 nan 0.000 0.448 162 W N 0.458 121.802 121.300 0.074 0.000 2.341 162 W HA 0.006 4.666 4.660 -0.000 0.000 0.283 162 W C 1.633 178.215 176.519 0.104 0.000 1.215 162 W CA 1.911 59.306 57.345 0.083 0.000 1.211 162 W CB -0.875 28.640 29.460 0.091 0.000 1.131 162 W HN 0.360 nan 8.180 nan 0.000 0.552 163 G N -0.620 108.388 108.800 0.347 0.000 2.215 163 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.198 163 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.198 163 G C -0.238 174.856 174.900 0.323 0.000 1.047 163 G CA -0.218 45.056 45.100 0.291 0.000 0.747 163 G HN 0.028 nan 8.290 nan 0.000 0.495 164 V N 0.003 120.085 119.914 0.280 0.000 3.003 164 V HA 0.412 4.532 4.120 -0.000 0.000 0.305 164 V C 0.939 177.153 176.094 0.200 0.000 1.078 164 V CA 0.302 62.731 62.300 0.215 0.000 1.083 164 V CB 1.508 33.445 31.823 0.189 0.000 1.039 164 V HN 0.320 nan 8.190 nan 0.000 0.481 165 D N 1.111 121.630 120.400 0.197 0.000 2.498 165 D HA 0.296 4.935 4.640 -0.000 0.000 0.223 165 D C -0.148 176.350 176.300 0.330 0.000 1.125 165 D CA 0.369 54.524 54.000 0.257 0.000 0.835 165 D CB 1.755 42.702 40.800 0.246 0.000 1.086 165 D HN 0.358 nan 8.370 nan 0.000 0.510 166 L N 0.841 122.214 121.223 0.249 0.000 2.592 166 L HA 0.388 4.728 4.340 -0.000 0.000 0.258 166 L C -2.330 174.603 176.870 0.104 0.000 0.926 166 L CA -0.832 54.144 54.840 0.227 0.000 0.885 166 L CB 2.451 44.717 42.059 0.344 0.000 1.380 166 L HN -0.228 nan 8.230 nan 0.000 0.415 167 L N 4.353 125.625 121.223 0.080 0.000 2.343 167 L HA 0.510 4.850 4.340 -0.000 0.000 0.278 167 L C -0.826 176.132 176.870 0.147 0.000 0.996 167 L CA -0.119 54.719 54.840 -0.004 0.000 0.831 167 L CB 1.415 43.384 42.059 -0.150 0.000 1.232 167 L HN 0.615 nan 8.230 nan 0.000 0.413 168 K N 5.041 125.519 120.400 0.129 0.000 2.250 168 K HA 0.224 4.544 4.320 -0.000 0.000 0.280 168 K C -1.295 175.374 176.600 0.116 0.000 1.098 168 K CA -0.514 55.867 56.287 0.157 0.000 0.916 168 K CB 0.332 32.951 32.500 0.199 0.000 1.209 168 K HN 0.516 nan 8.250 nan 0.000 0.461 169 F N 4.862 124.810 119.950 -0.004 0.000 2.377 169 F HA 0.129 4.656 4.527 -0.000 0.000 0.360 169 F C 0.410 176.181 175.800 -0.048 0.000 1.147 169 F CA -1.135 56.833 58.000 -0.053 0.000 1.170 169 F CB 0.127 39.196 39.000 0.114 0.000 1.339 169 F HN 0.550 nan 8.300 nan 0.000 0.552 170 D N 2.831 122.989 120.400 -0.402 0.000 2.344 170 D HA 0.250 4.889 4.640 -0.000 0.000 0.244 170 D C 0.205 176.267 176.300 -0.397 0.000 1.134 170 D CA -0.127 53.722 54.000 -0.252 0.000 0.930 170 D CB 1.763 42.414 40.800 -0.248 0.000 1.175 170 D HN 0.696 nan 8.370 nan 0.000 0.437 171 G N 1.799 110.431 108.800 -0.281 0.000 4.829 171 G HA2 0.368 4.328 3.960 -0.000 0.000 0.320 171 G HA3 0.368 4.328 3.960 -0.000 0.000 0.320 171 G C -0.420 173.898 174.900 -0.970 0.000 1.445 171 G CA -0.308 44.364 45.100 -0.713 0.000 1.151 171 G HN 0.451 nan 8.290 nan 0.000 0.572 172 c N 0.619 118.931 118.600 -0.480 0.000 2.355 172 c HA 0.680 5.249 4.570 -0.000 0.000 0.332 172 c C -0.718 173.206 174.090 -0.278 0.000 1.255 172 c CA -0.486 55.582 56.329 -0.434 0.000 1.792 172 c CB -0.449 41.833 42.510 -0.380 0.000 2.300 172 c HN 0.690 nan 8.230 nan 0.000 0.515 173 Y N 0.920 121.134 120.300 -0.144 0.000 2.837 173 Y HA -0.028 4.522 4.550 -0.000 0.000 0.059 173 Y C 0.193 175.974 175.900 -0.199 0.000 2.038 173 Y CA 0.486 58.505 58.100 -0.134 0.000 1.146 173 Y CB -1.742 36.656 38.460 -0.103 0.000 1.814 173 Y HN 1.068 nan 8.280 nan 0.000 0.301 174 C N 0.633 119.896 119.300 -0.062 0.000 3.254 174 C HA 0.447 4.906 4.460 -0.000 0.000 0.405 174 C C 1.081 175.987 174.990 -0.140 0.000 1.027 174 C CA -1.099 57.812 59.018 -0.178 0.000 1.192 174 C CB 1.524 29.133 27.740 -0.218 0.000 1.567 174 C HN 0.725 nan 8.230 nan 0.000 0.582 175 D N 2.048 122.345 120.400 -0.172 0.000 2.327 175 D HA -0.108 4.532 4.640 -0.000 0.000 0.205 175 D C 1.273 177.506 176.300 -0.113 0.000 1.036 175 D CA 2.740 56.666 54.000 -0.123 0.000 0.897 175 D CB -0.070 40.657 40.800 -0.122 0.000 1.117 175 D HN 0.997 nan 8.370 nan 0.000 0.471 176 S N -1.391 114.243 115.700 -0.110 0.000 2.751 176 S HA 0.357 4.827 4.470 -0.000 0.000 0.310 176 S C 0.926 175.480 174.600 -0.077 0.000 1.128 176 S CA -0.776 57.356 58.200 -0.113 0.000 0.931 176 S CB 1.328 64.469 63.200 -0.100 0.000 1.177 176 S HN -0.002 nan 8.310 nan 0.000 0.530 177 L N 1.187 122.371 121.223 -0.065 0.000 2.261 177 L HA -0.020 4.320 4.340 -0.000 0.000 0.216 177 L C 2.567 179.441 176.870 0.008 0.000 1.114 177 L CA 1.494 56.338 54.840 0.007 0.000 0.777 177 L CB -1.146 40.934 42.059 0.036 0.000 0.910 177 L HN 0.654 nan 8.230 nan 0.000 0.440 178 E N 0.420 120.614 120.200 -0.010 0.000 2.000 178 E HA -0.231 4.119 4.350 -0.000 0.000 0.199 178 E C 1.931 178.539 176.600 0.013 0.000 1.011 178 E CA 1.723 58.126 56.400 0.005 0.000 0.836 178 E CB -0.731 28.970 29.700 0.003 0.000 0.778 178 E HN 0.646 nan 8.360 nan 0.000 0.462 179 N N 0.801 119.507 118.700 0.010 0.000 2.094 179 N HA -0.203 4.537 4.740 -0.000 0.000 0.191 179 N C 1.969 177.486 175.510 0.010 0.000 1.023 179 N CA 0.834 53.912 53.050 0.047 0.000 0.857 179 N CB -0.203 38.231 38.487 -0.088 0.000 1.013 179 N HN -0.016 nan 8.380 nan 0.000 0.426 180 L N 1.528 122.719 121.223 -0.053 0.000 1.913 180 L HA -0.113 4.227 4.340 -0.000 0.000 0.217 180 L C 2.314 179.082 176.870 -0.171 0.000 1.086 180 L CA 1.903 56.688 54.840 -0.093 0.000 0.772 180 L CB -1.098 40.943 42.059 -0.030 0.000 0.887 180 L HN 0.125 nan 8.230 nan 0.000 0.432 181 A N -0.885 121.839 122.820 -0.160 0.000 2.023 181 A HA -0.325 3.995 4.320 -0.000 0.000 0.223 181 A C 2.010 179.363 177.584 -0.385 0.000 1.180 181 A CA 2.434 54.276 52.037 -0.325 0.000 0.659 181 A CB -1.118 17.953 19.000 0.118 0.000 0.817 181 A HN 0.759 nan 8.150 nan 0.000 0.466 182 D N -1.175 119.117 120.400 -0.180 0.000 2.183 182 D HA -0.014 4.626 4.640 -0.000 0.000 0.205 182 D C 2.169 178.367 176.300 -0.170 0.000 0.962 182 D CA 1.178 55.096 54.000 -0.137 0.000 0.849 182 D CB -0.558 40.234 40.800 -0.013 0.000 0.978 182 D HN 0.458 nan 8.370 nan 0.000 0.488 183 G N 0.206 108.910 108.800 -0.161 0.000 2.446 183 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.217 183 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.217 183 G C 1.471 176.074 174.900 -0.495 0.000 1.168 183 G CA 0.583 45.472 45.100 -0.352 0.000 0.771 183 G HN 0.221 nan 8.290 nan 0.000 0.551 184 Y N 1.081 121.130 120.300 -0.418 0.000 2.114 184 Y HA -0.056 4.494 4.550 -0.000 0.000 0.284 184 Y C 2.971 178.646 175.900 -0.375 0.000 1.143 184 Y CA 1.785 59.653 58.100 -0.386 0.000 1.135 184 Y CB -0.174 37.702 38.460 -0.974 0.000 0.980 184 Y HN 0.109 nan 8.280 nan 0.000 0.499 185 K N -1.063 119.042 120.400 -0.492 0.000 2.063 185 K HA -0.256 4.064 4.320 -0.000 0.000 0.208 185 K C 1.989 178.438 176.600 -0.251 0.000 1.048 185 K CA 1.745 57.603 56.287 -0.714 0.000 0.928 185 K CB -0.471 31.495 32.500 -0.889 0.000 0.713 185 K HN 0.539 nan 8.250 nan 0.000 0.442 186 H N 0.370 119.241 119.070 -0.332 0.000 2.253 186 H HA -0.173 4.382 4.556 -0.000 0.000 0.299 186 H C 2.335 177.493 175.328 -0.284 0.000 1.064 186 H CA 1.709 57.602 56.048 -0.258 0.000 1.264 186 H CB 0.042 29.633 29.762 -0.285 0.000 1.371 186 H HN 0.009 nan 8.280 nan 0.000 0.493 187 M N 0.563 119.885 119.600 -0.463 0.000 2.143 187 M HA -0.226 4.254 4.480 -0.000 0.000 0.258 187 M C 2.520 178.535 176.300 -0.476 0.000 1.071 187 M CA 1.907 56.862 55.300 -0.575 0.000 1.088 187 M CB -0.744 31.290 32.600 -0.943 0.000 1.360 187 M HN 0.244 nan 8.290 nan 0.000 0.404 188 S N -0.212 115.296 115.700 -0.321 0.000 2.359 188 S HA -0.173 4.296 4.470 -0.000 0.000 0.222 188 S C 1.882 176.414 174.600 -0.113 0.000 1.038 188 S CA 1.945 59.985 58.200 -0.268 0.000 1.051 188 S CB -0.522 62.873 63.200 0.325 0.000 0.944 188 S HN 0.634 nan 8.310 nan 0.000 0.433 189 L N 1.288 122.538 121.223 0.044 0.000 2.046 189 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 189 L C 2.983 179.861 176.870 0.013 0.000 1.077 189 L CA 1.190 56.072 54.840 0.070 0.000 0.747 189 L CB -0.935 41.200 42.059 0.127 0.000 0.896 189 L HN 0.425 nan 8.230 nan 0.000 0.432 190 A N 0.794 123.610 122.820 -0.007 0.000 1.884 190 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 190 A C 2.291 179.835 177.584 -0.067 0.000 1.197 190 A CA 1.990 54.007 52.037 -0.033 0.000 0.637 190 A CB -0.958 17.980 19.000 -0.103 0.000 0.827 190 A HN 0.366 nan 8.150 nan 0.000 0.450 191 L N -0.303 120.834 121.223 -0.143 0.000 1.989 191 L HA -0.259 4.081 4.340 -0.000 0.000 0.211 191 L C 2.675 179.508 176.870 -0.061 0.000 1.071 191 L CA 1.752 56.516 54.840 -0.127 0.000 0.749 191 L CB -0.827 41.081 42.059 -0.251 0.000 0.890 191 L HN 0.566 nan 8.230 nan 0.000 0.431 192 N N 0.584 119.252 118.700 -0.052 0.000 2.137 192 N HA -0.246 4.493 4.740 -0.000 0.000 0.190 192 N C 1.993 177.502 175.510 -0.001 0.000 1.017 192 N CA 1.517 54.561 53.050 -0.011 0.000 0.859 192 N CB -0.053 38.438 38.487 0.007 0.000 1.002 192 N HN 0.270 nan 8.380 nan 0.000 0.428 193 R N 0.070 120.568 120.500 -0.003 0.000 2.082 193 R HA -0.127 4.213 4.340 -0.000 0.000 0.234 193 R C 2.259 178.560 176.300 0.002 0.000 1.136 193 R CA 2.277 58.379 56.100 0.004 0.000 0.935 193 R CB -0.770 29.536 30.300 0.009 0.000 0.842 193 R HN 0.454 nan 8.270 nan 0.000 0.430 194 T N -2.741 111.810 114.554 -0.005 0.000 2.836 194 T HA -0.148 4.202 4.350 -0.000 0.000 0.268 194 T C 1.529 176.235 174.700 0.009 0.000 1.080 194 T CA 1.853 63.953 62.100 -0.001 0.000 1.128 194 T CB -0.469 68.400 68.868 0.002 0.000 0.839 194 T HN 0.614 nan 8.240 nan 0.000 0.507 195 G N 1.021 109.828 108.800 0.012 0.000 2.299 195 G HA2 -0.305 3.654 3.960 -0.000 0.000 0.237 195 G HA3 -0.305 3.654 3.960 -0.000 0.000 0.237 195 G C 0.263 175.179 174.900 0.026 0.000 1.027 195 G CA 0.257 45.368 45.100 0.018 0.000 0.619 195 G HN 0.907 nan 8.290 nan 0.000 0.513 196 R N 1.835 122.354 120.500 0.031 0.000 2.590 196 R HA 0.535 4.875 4.340 -0.000 0.000 0.274 196 R C 0.224 176.555 176.300 0.052 0.000 1.061 196 R CA 0.698 56.825 56.100 0.046 0.000 1.081 196 R CB 0.381 30.717 30.300 0.061 0.000 0.984 196 R HN 0.176 nan 8.270 nan 0.000 0.448 197 S N 5.263 121.002 115.700 0.065 0.000 2.405 197 S HA 0.334 4.804 4.470 -0.000 0.000 0.291 197 S C -0.159 174.509 174.600 0.112 0.000 1.137 197 S CA -0.375 57.874 58.200 0.082 0.000 1.061 197 S CB -0.154 63.099 63.200 0.090 0.000 1.001 197 S HN 0.447 nan 8.310 nan 0.000 0.507 198 I N 3.074 123.702 120.570 0.097 0.000 2.418 198 I HA 0.267 4.437 4.170 -0.000 0.000 0.287 198 I C -0.223 175.970 176.117 0.127 0.000 1.008 198 I CA -0.990 60.378 61.300 0.114 0.000 1.104 198 I CB 1.750 39.781 38.000 0.052 0.000 1.264 198 I HN 0.214 nan 8.210 nan 0.000 0.438 199 V N 6.359 126.376 119.914 0.173 0.000 2.585 199 V HA -0.081 4.039 4.120 -0.000 0.000 0.296 199 V C -0.538 175.656 176.094 0.165 0.000 1.035 199 V CA 0.338 62.722 62.300 0.139 0.000 1.084 199 V CB 0.332 32.209 31.823 0.091 0.000 0.953 199 V HN 0.425 nan 8.190 nan 0.000 0.483 200 Y N 4.613 124.885 120.300 -0.046 0.000 2.356 200 Y HA 0.461 5.011 4.550 -0.000 0.000 0.334 200 Y C 0.297 176.138 175.900 -0.099 0.000 0.958 200 Y CA -0.943 57.140 58.100 -0.028 0.000 1.196 200 Y CB 1.510 39.992 38.460 0.037 0.000 1.137 200 Y HN 0.567 nan 8.280 nan 0.000 0.485 201 S N 6.282 121.939 115.700 -0.070 0.000 2.420 201 S HA 0.582 5.052 4.470 -0.000 0.000 0.313 201 S C -0.763 173.808 174.600 -0.048 0.000 1.079 201 S CA -0.422 57.706 58.200 -0.120 0.000 1.104 201 S CB -0.683 62.575 63.200 0.096 0.000 0.969 201 S HN 0.689 nan 8.310 nan 0.000 0.471 202 c N 3.781 122.358 118.600 -0.039 0.000 2.365 202 c HA 0.515 5.085 4.570 -0.000 0.000 0.349 202 c C 1.312 175.526 174.090 0.207 0.000 1.191 202 c CA -0.678 55.704 56.329 0.088 0.000 2.114 202 c CB 0.868 43.342 42.510 -0.060 0.000 2.367 202 c HN 0.990 nan 8.230 nan 0.000 0.530 203 E N -0.025 120.335 120.200 0.267 0.000 2.558 203 E HA 0.018 4.367 4.350 -0.000 0.000 0.205 203 E C 1.030 177.837 176.600 0.344 0.000 1.006 203 E CA -0.255 56.337 56.400 0.320 0.000 0.961 203 E CB 0.176 30.121 29.700 0.410 0.000 1.044 203 E HN 0.878 nan 8.360 nan 0.000 0.465 204 W N 2.185 123.274 121.300 -0.351 0.000 2.298 204 W HA -0.170 4.490 4.660 -0.000 0.000 0.328 204 W C -1.386 175.102 176.519 -0.052 0.000 1.259 204 W CA 1.641 58.660 57.345 -0.544 0.000 1.251 204 W CB -1.807 27.085 29.460 -0.945 0.000 1.161 204 W HN 0.168 nan 8.180 nan 0.000 0.466 205 P HA -0.243 nan 4.420 nan 0.000 0.214 205 P C 1.938 179.487 177.300 0.414 0.000 1.163 205 P CA 2.335 65.534 63.100 0.166 0.000 0.889 205 P CB -0.618 31.230 31.700 0.246 0.000 0.790 206 L N -2.005 119.371 121.223 0.255 0.000 2.211 206 L HA -0.226 4.114 4.340 -0.000 0.000 0.216 206 L C 1.859 178.676 176.870 -0.087 0.000 1.092 206 L CA 1.923 56.755 54.840 -0.014 0.000 0.767 206 L CB -1.231 40.694 42.059 -0.223 0.000 0.894 206 L HN 0.007 nan 8.230 nan 0.000 0.437 207 Y N -2.315 118.129 120.300 0.239 0.000 2.503 207 Y HA 0.112 4.662 4.550 -0.000 0.000 0.277 207 Y C 2.295 178.365 175.900 0.283 0.000 1.102 207 Y CA 0.606 58.842 58.100 0.227 0.000 1.261 207 Y CB -0.216 38.378 38.460 0.222 0.000 1.096 207 Y HN 0.067 nan 8.280 nan 0.000 0.546 208 M N -1.396 118.441 119.600 0.396 0.000 2.460 208 M HA -0.128 4.352 4.480 -0.000 0.000 0.263 208 M C -0.542 175.781 176.300 0.038 0.000 1.071 208 M CA 1.066 56.521 55.300 0.259 0.000 1.096 208 M CB -0.114 32.517 32.600 0.052 0.000 1.408 208 M HN 0.140 nan 8.290 nan 0.000 0.463 209 W N 2.095 123.369 121.300 -0.043 0.000 2.351 209 W HA 0.280 4.940 4.660 -0.000 0.000 0.311 209 W C -2.121 174.121 176.519 -0.461 0.000 1.168 209 W CA -1.642 55.597 57.345 -0.177 0.000 1.200 209 W CB 0.178 29.589 29.460 -0.081 0.000 1.221 209 W HN -0.101 nan 8.180 nan 0.000 0.519 210 P HA 0.315 nan 4.420 nan 0.000 0.235 210 P C -0.663 176.241 177.300 -0.660 0.000 1.706 210 P CA -0.405 62.482 63.100 -0.354 0.000 1.212 210 P CB 0.564 32.188 31.700 -0.128 0.000 1.520 211 F N 0.780 120.718 119.950 -0.020 0.000 2.767 211 F HA 0.214 4.741 4.527 -0.000 0.000 0.329 211 F C 0.574 176.314 175.800 -0.100 0.000 0.912 211 F CA 0.201 58.180 58.000 -0.036 0.000 1.115 211 F CB 0.473 39.464 39.000 -0.014 0.000 0.936 211 F HN 0.224 nan 8.300 nan 0.000 0.624 212 Q N -0.043 119.720 119.800 -0.062 0.000 2.795 212 Q HA 0.298 4.638 4.340 -0.000 0.000 0.225 212 Q C -1.509 174.217 176.000 -0.456 0.000 0.967 212 Q CA -1.025 54.667 55.803 -0.186 0.000 1.105 212 Q CB 1.130 29.818 28.738 -0.085 0.000 1.759 212 Q HN -0.160 nan 8.270 nan 0.000 0.514 213 K N 2.510 122.564 120.400 -0.578 0.000 2.527 213 K HA 0.180 4.500 4.320 -0.000 0.000 0.278 213 K C -2.125 174.107 176.600 -0.614 0.000 0.981 213 K CA -0.435 55.344 56.287 -0.846 0.000 1.009 213 K CB -0.230 31.976 32.500 -0.491 0.000 0.895 213 K HN 0.419 nan 8.250 nan 0.000 0.493 214 P HA 0.075 nan 4.420 nan 0.000 0.281 214 P C -0.777 176.153 177.300 -0.615 0.000 1.249 214 P CA -0.544 62.154 63.100 -0.669 0.000 0.810 214 P CB 0.720 31.899 31.700 -0.868 0.000 1.008 215 N N 1.382 119.788 118.700 -0.491 0.000 3.050 215 N HA -0.013 4.727 4.740 -0.000 0.000 0.289 215 N C 0.806 176.079 175.510 -0.396 0.000 1.209 215 N CA -0.111 52.736 53.050 -0.338 0.000 1.154 215 N CB -1.090 37.265 38.487 -0.221 0.000 1.444 215 N HN 0.219 nan 8.380 nan 0.000 0.529 216 Y N 0.576 120.658 120.300 -0.363 0.000 2.181 216 Y HA -0.327 4.223 4.550 -0.000 0.000 0.279 216 Y C 2.289 177.931 175.900 -0.430 0.000 1.228 216 Y CA 1.905 59.725 58.100 -0.467 0.000 1.164 216 Y CB -0.874 37.407 38.460 -0.298 0.000 0.959 216 Y HN 0.364 nan 8.280 nan 0.000 0.521 217 T N -0.792 113.693 114.554 -0.116 0.000 2.788 217 T HA -0.237 4.113 4.350 -0.000 0.000 0.268 217 T C 1.766 176.374 174.700 -0.153 0.000 1.044 217 T CA 1.551 63.582 62.100 -0.115 0.000 1.139 217 T CB -0.217 68.606 68.868 -0.075 0.000 0.867 217 T HN 0.517 nan 8.240 nan 0.000 0.454 218 E N 0.838 120.930 120.200 -0.181 0.000 2.028 218 E HA -0.067 4.283 4.350 -0.000 0.000 0.191 218 E C 2.121 178.643 176.600 -0.131 0.000 0.988 218 E CA 0.899 57.230 56.400 -0.116 0.000 0.799 218 E CB -0.272 29.376 29.700 -0.087 0.000 0.755 218 E HN 0.454 nan 8.360 nan 0.000 0.447 219 I N 0.947 121.241 120.570 -0.459 0.000 2.315 219 I HA -0.298 3.872 4.170 -0.000 0.000 0.251 219 I C 2.757 178.688 176.117 -0.311 0.000 1.125 219 I CA 1.320 62.259 61.300 -0.600 0.000 1.392 219 I CB -0.380 36.943 38.000 -1.130 0.000 1.065 219 I HN 0.165 nan 8.210 nan 0.000 0.424 220 R N 1.224 121.508 120.500 -0.359 0.000 2.235 220 R HA -0.128 4.212 4.340 -0.000 0.000 0.213 220 R C 1.834 178.120 176.300 -0.023 0.000 1.059 220 R CA 0.980 56.979 56.100 -0.168 0.000 0.997 220 R CB 0.016 30.243 30.300 -0.121 0.000 0.884 220 R HN 0.464 nan 8.270 nan 0.000 0.462 221 Q N -0.980 118.770 119.800 -0.083 0.000 2.403 221 Q HA -0.052 4.288 4.340 -0.000 0.000 0.203 221 Q C 0.004 175.830 176.000 -0.291 0.000 0.932 221 Q CA 0.526 56.204 55.803 -0.208 0.000 0.945 221 Q CB 0.568 29.093 28.738 -0.355 0.000 1.045 221 Q HN 0.460 nan 8.270 nan 0.000 0.511 222 Y N -2.084 118.325 120.300 0.181 0.000 2.540 222 Y HA 0.202 4.752 4.550 -0.000 0.000 0.257 222 Y C 0.264 176.408 175.900 0.407 0.000 1.090 222 Y CA -0.581 57.705 58.100 0.310 0.000 1.242 222 Y CB 1.134 39.853 38.460 0.431 0.000 1.325 222 Y HN -0.007 nan 8.280 nan 0.000 0.544 223 c N -0.277 118.582 118.600 0.431 0.000 2.797 223 c HA 0.253 4.823 4.570 -0.000 0.000 0.306 223 c C 1.241 175.520 174.090 0.315 0.000 1.207 223 c CA -0.921 55.621 56.329 0.355 0.000 1.507 223 c CB 1.474 44.189 42.510 0.342 0.000 2.028 223 c HN 0.447 nan 8.230 nan 0.000 0.475 224 N N -0.064 118.702 118.700 0.111 0.000 2.409 224 N HA 0.032 4.772 4.740 -0.000 0.000 0.179 224 N C -0.524 174.962 175.510 -0.039 0.000 1.032 224 N CA 0.777 53.824 53.050 -0.004 0.000 0.898 224 N CB 0.088 38.503 38.487 -0.119 0.000 0.971 224 N HN 0.916 nan 8.380 nan 0.000 0.441 225 H N -3.183 115.928 119.070 0.068 0.000 3.057 225 H HA 0.342 4.898 4.556 -0.000 0.000 0.308 225 H C -1.916 173.364 175.328 -0.081 0.000 1.276 225 H CA -1.566 54.288 56.048 -0.323 0.000 1.325 225 H CB -0.506 29.120 29.762 -0.227 0.000 1.963 225 H HN 0.118 nan 8.280 nan 0.000 0.524 226 W N 0.377 121.795 121.300 0.197 0.000 2.962 226 W HA 0.813 5.473 4.660 -0.000 0.000 0.341 226 W C -0.971 175.622 176.519 0.122 0.000 1.155 226 W CA -1.281 56.142 57.345 0.130 0.000 1.165 226 W CB 1.175 30.704 29.460 0.115 0.000 1.435 226 W HN 0.454 nan 8.180 nan 0.000 0.546 227 R N 1.853 122.529 120.500 0.294 0.000 2.459 227 R HA 0.291 4.631 4.340 -0.000 0.000 0.281 227 R C 0.055 176.499 176.300 0.240 0.000 1.050 227 R CA -0.307 55.892 56.100 0.165 0.000 1.055 227 R CB 1.083 31.439 30.300 0.092 0.000 1.045 227 R HN 0.682 nan 8.270 nan 0.000 0.495 228 N N 0.471 119.242 118.700 0.118 0.000 2.820 228 N HA 0.039 4.778 4.740 -0.000 0.000 0.236 228 N C -0.007 175.217 175.510 -0.477 0.000 1.023 228 N CA 0.368 53.446 53.050 0.047 0.000 1.062 228 N CB -0.012 38.658 38.487 0.306 0.000 1.582 228 N HN 0.272 nan 8.380 nan 0.000 0.485 229 F N 1.904 121.365 119.950 -0.816 0.000 2.408 229 F HA 0.628 5.155 4.527 -0.000 0.000 0.325 229 F C 0.885 176.373 175.800 -0.521 0.000 1.082 229 F CA -1.116 56.272 58.000 -1.019 0.000 1.032 229 F CB 0.697 39.086 39.000 -1.019 0.000 1.259 229 F HN 0.128 nan 8.300 nan 0.000 0.503 230 A N 2.445 124.675 122.820 -0.983 0.000 2.422 230 A HA 0.000 4.320 4.320 -0.000 0.000 0.278 230 A C 0.433 177.875 177.584 -0.236 0.000 1.181 230 A CA 0.175 51.841 52.037 -0.618 0.000 0.866 230 A CB -0.388 18.150 19.000 -0.771 0.000 1.113 230 A HN 0.795 nan 8.150 nan 0.000 0.523 231 D N -1.412 118.904 120.400 -0.139 0.000 2.356 231 D HA 0.389 5.029 4.640 -0.000 0.000 0.258 231 D C -0.305 176.033 176.300 0.064 0.000 1.279 231 D CA 0.401 54.405 54.000 0.008 0.000 1.016 231 D CB 0.692 41.538 40.800 0.076 0.000 1.107 231 D HN 0.437 nan 8.370 nan 0.000 0.544 232 I N 0.037 120.675 120.570 0.113 0.000 2.582 232 I HA 0.161 4.330 4.170 -0.000 0.000 0.292 232 I C -1.178 174.984 176.117 0.075 0.000 1.066 232 I CA -0.691 60.671 61.300 0.104 0.000 1.053 232 I CB 1.754 39.828 38.000 0.123 0.000 1.241 232 I HN 0.129 nan 8.210 nan 0.000 0.421 233 D N 4.899 125.331 120.400 0.053 0.000 2.332 233 D HA 0.150 4.790 4.640 -0.000 0.000 0.252 233 D C -0.814 175.503 176.300 0.029 0.000 1.050 233 D CA -0.179 53.839 54.000 0.029 0.000 0.970 233 D CB 1.474 42.288 40.800 0.024 0.000 1.141 233 D HN 0.457 nan 8.370 nan 0.000 0.485 234 D N 0.338 120.754 120.400 0.025 0.000 2.671 234 D HA 0.104 4.743 4.640 -0.000 0.000 0.228 234 D C -0.813 175.527 176.300 0.068 0.000 1.102 234 D CA -0.155 53.875 54.000 0.049 0.000 1.044 234 D CB -0.486 40.371 40.800 0.096 0.000 1.113 234 D HN 0.278 nan 8.370 nan 0.000 0.480 235 S N 0.558 116.302 115.700 0.074 0.000 2.556 235 S HA 0.201 4.671 4.470 -0.000 0.000 0.271 235 S C 0.639 175.344 174.600 0.175 0.000 1.135 235 S CA -1.109 57.156 58.200 0.107 0.000 0.858 235 S CB 0.654 63.895 63.200 0.068 0.000 1.114 235 S HN 0.450 nan 8.310 nan 0.000 0.468 236 W N 2.255 123.546 121.300 -0.015 0.000 2.388 236 W HA -0.126 4.534 4.660 -0.000 0.000 0.294 236 W C 1.646 178.160 176.519 -0.009 0.000 1.212 236 W CA 1.503 58.833 57.345 -0.024 0.000 1.271 236 W CB -0.131 29.314 29.460 -0.024 0.000 1.126 236 W HN 0.874 nan 8.180 nan 0.000 0.535 237 K N 1.070 121.409 120.400 -0.100 0.000 2.020 237 K HA -0.261 4.058 4.320 -0.000 0.000 0.212 237 K C 2.312 178.798 176.600 -0.190 0.000 1.050 237 K CA 2.451 58.602 56.287 -0.228 0.000 0.929 237 K CB -1.052 31.399 32.500 -0.082 0.000 0.714 237 K HN 0.027 nan 8.250 nan 0.000 0.443 238 S N -0.471 115.193 115.700 -0.060 0.000 2.383 238 S HA -0.074 4.395 4.470 -0.000 0.000 0.229 238 S C 1.906 176.500 174.600 -0.010 0.000 1.030 238 S CA 1.356 59.558 58.200 0.004 0.000 1.002 238 S CB -0.284 62.943 63.200 0.045 0.000 0.829 238 S HN 0.380 nan 8.310 nan 0.000 0.467 239 I N 0.586 121.125 120.570 -0.052 0.000 2.233 239 I HA -0.133 4.037 4.170 -0.000 0.000 0.243 239 I C 2.507 178.501 176.117 -0.204 0.000 1.093 239 I CA 1.011 62.297 61.300 -0.023 0.000 1.380 239 I CB -0.296 37.767 38.000 0.105 0.000 1.067 239 I HN 0.290 nan 8.210 nan 0.000 0.413 240 K N 0.951 121.001 120.400 -0.583 0.000 1.987 240 K HA -0.236 4.084 4.320 -0.000 0.000 0.216 240 K C 2.241 178.658 176.600 -0.305 0.000 1.051 240 K CA 2.415 58.316 56.287 -0.644 0.000 0.942 240 K CB -0.422 31.553 32.500 -0.874 0.000 0.722 240 K HN 0.374 nan 8.250 nan 0.000 0.444 241 S N 1.484 117.037 115.700 -0.245 0.000 2.368 241 S HA -0.240 4.230 4.470 -0.000 0.000 0.226 241 S C 2.066 176.462 174.600 -0.340 0.000 1.044 241 S CA 1.703 59.785 58.200 -0.197 0.000 1.062 241 S CB -0.989 62.189 63.200 -0.038 0.000 0.931 241 S HN 0.257 nan 8.310 nan 0.000 0.440 242 I N 1.750 122.173 120.570 -0.246 0.000 2.151 242 I HA -0.205 3.965 4.170 -0.000 0.000 0.243 242 I C 2.621 178.676 176.117 -0.104 0.000 1.080 242 I CA 1.541 62.693 61.300 -0.247 0.000 1.339 242 I CB -0.599 37.439 38.000 0.064 0.000 1.039 242 I HN 0.294 nan 8.210 nan 0.000 0.409 243 L N 0.250 121.454 121.223 -0.032 0.000 1.994 243 L HA -0.244 4.095 4.340 -0.000 0.000 0.208 243 L C 2.319 179.271 176.870 0.137 0.000 1.071 243 L CA 1.415 56.290 54.840 0.058 0.000 0.745 243 L CB -0.821 41.233 42.059 -0.008 0.000 0.892 243 L HN 0.279 nan 8.230 nan 0.000 0.431 244 D N -0.836 119.577 120.400 0.022 0.000 2.158 244 D HA -0.258 4.381 4.640 -0.000 0.000 0.197 244 D C 1.744 178.046 176.300 0.004 0.000 0.995 244 D CA 1.461 55.468 54.000 0.012 0.000 0.846 244 D CB -0.189 40.567 40.800 -0.073 0.000 0.941 244 D HN 0.482 nan 8.370 nan 0.000 0.456 245 W N 1.262 122.387 121.300 -0.292 0.000 2.441 245 W HA -0.104 4.556 4.660 -0.000 0.000 0.302 245 W C 2.426 178.865 176.519 -0.134 0.000 1.191 245 W CA 1.394 58.557 57.345 -0.304 0.000 1.327 245 W CB -0.487 28.461 29.460 -0.853 0.000 1.128 245 W HN -0.228 nan 8.180 nan 0.000 0.522 246 T N -0.277 114.334 114.554 0.094 0.000 2.759 246 T HA -0.248 4.101 4.350 -0.000 0.000 0.269 246 T C 2.002 176.637 174.700 -0.108 0.000 1.042 246 T CA 1.889 63.985 62.100 -0.006 0.000 1.140 246 T CB -0.650 68.325 68.868 0.177 0.000 0.864 246 T HN 0.229 nan 8.240 nan 0.000 0.455 247 S N 0.423 116.139 115.700 0.026 0.000 2.348 247 S HA -0.057 4.413 4.470 -0.000 0.000 0.221 247 S C 1.311 175.832 174.600 -0.133 0.000 1.033 247 S CA 0.709 58.871 58.200 -0.063 0.000 1.010 247 S CB -0.472 62.778 63.200 0.083 0.000 0.891 247 S HN 0.502 nan 8.310 nan 0.000 0.442 248 F N 2.211 121.988 119.950 -0.288 0.000 2.703 248 F HA 0.385 4.911 4.527 -0.000 0.000 0.299 248 F C 1.026 176.581 175.800 -0.408 0.000 1.229 248 F CA 0.220 58.039 58.000 -0.301 0.000 1.430 248 F CB -0.323 38.519 39.000 -0.264 0.000 1.053 248 F HN 0.236 nan 8.300 nan 0.000 0.513 249 N N -0.592 117.812 118.700 -0.494 0.000 1.899 249 N HA -0.080 4.660 4.740 -0.000 0.000 0.223 249 N C 1.441 176.737 175.510 -0.357 0.000 1.411 249 N CA 0.361 53.086 53.050 -0.542 0.000 0.737 249 N CB 0.166 38.117 38.487 -0.893 0.000 1.100 249 N HN 0.427 nan 8.380 nan 0.000 0.527 250 Q N 0.841 120.466 119.800 -0.290 0.000 2.242 250 Q HA -0.233 4.106 4.340 -0.000 0.000 0.211 250 Q C 0.831 176.721 176.000 -0.184 0.000 0.992 250 Q CA 1.504 57.187 55.803 -0.200 0.000 0.889 250 Q CB -0.263 28.369 28.738 -0.176 0.000 0.913 250 Q HN 0.115 nan 8.270 nan 0.000 0.422 251 E N 1.199 121.273 120.200 -0.209 0.000 2.068 251 E HA -0.206 4.144 4.350 -0.000 0.000 0.207 251 E C 2.023 178.554 176.600 -0.116 0.000 1.032 251 E CA 2.078 58.377 56.400 -0.167 0.000 0.839 251 E CB -0.108 29.484 29.700 -0.180 0.000 0.758 251 E HN 0.431 nan 8.360 nan 0.000 0.457 252 R N -0.319 120.128 120.500 -0.088 0.000 2.093 252 R HA 0.090 4.430 4.340 -0.000 0.000 0.224 252 R C 2.595 178.806 176.300 -0.148 0.000 1.101 252 R CA 1.398 57.489 56.100 -0.014 0.000 0.979 252 R CB -0.283 30.122 30.300 0.174 0.000 0.877 252 R HN 0.383 nan 8.270 nan 0.000 0.441 253 I N -3.095 117.334 120.570 -0.235 0.000 2.512 253 I HA 0.013 4.183 4.170 -0.000 0.000 0.247 253 I C 2.054 178.081 176.117 -0.150 0.000 1.094 253 I CA 0.448 61.541 61.300 -0.346 0.000 1.427 253 I CB -0.699 37.134 38.000 -0.278 0.000 1.149 253 I HN -0.205 nan 8.210 nan 0.000 0.438 254 V N 2.413 122.270 119.914 -0.095 0.000 2.495 254 V HA -0.355 3.765 4.120 -0.000 0.000 0.260 254 V C 2.260 178.349 176.094 -0.010 0.000 1.097 254 V CA 2.750 65.037 62.300 -0.023 0.000 1.105 254 V CB -0.867 30.950 31.823 -0.010 0.000 0.678 254 V HN 0.622 nan 8.190 nan 0.000 0.469 255 D N -0.358 120.014 120.400 -0.046 0.000 2.113 255 D HA -0.097 4.543 4.640 -0.000 0.000 0.206 255 D C 1.929 178.216 176.300 -0.021 0.000 0.979 255 D CA 1.890 55.870 54.000 -0.034 0.000 0.862 255 D CB -0.350 40.420 40.800 -0.051 0.000 1.013 255 D HN 0.375 nan 8.370 nan 0.000 0.455 256 V N -0.751 119.148 119.914 -0.025 0.000 3.244 256 V HA 0.146 4.266 4.120 -0.000 0.000 0.273 256 V C 0.871 177.002 176.094 0.062 0.000 1.180 256 V CA 0.640 62.946 62.300 0.009 0.000 1.182 256 V CB -1.978 29.849 31.823 0.006 0.000 0.796 256 V HN 0.286 nan 8.190 nan 0.000 0.543 257 A N -0.042 122.799 122.820 0.035 0.000 2.354 257 A HA 0.788 5.108 4.320 -0.000 0.000 0.269 257 A C 0.617 178.116 177.584 -0.142 0.000 1.109 257 A CA 0.510 52.542 52.037 -0.009 0.000 0.800 257 A CB 0.262 19.299 19.000 0.060 0.000 1.045 257 A HN 1.609 nan 8.150 nan 0.000 0.489 258 G N 0.915 109.423 108.800 -0.486 0.000 2.320 258 G HA2 0.449 4.409 3.960 -0.000 0.000 0.297 258 G HA3 0.449 4.409 3.960 -0.000 0.000 0.297 258 G C -3.543 170.633 174.900 -1.205 0.000 1.344 258 G CA -0.805 43.940 45.100 -0.591 0.000 0.851 258 G HN 0.492 nan 8.290 nan 0.000 0.567 259 P HA 0.302 nan 4.420 nan 0.000 0.261 259 P C 1.123 178.192 177.300 -0.384 0.000 1.173 259 P CA 2.454 65.324 63.100 -0.384 0.000 0.760 259 P CB 0.869 32.548 31.700 -0.034 0.000 0.783 260 G N 2.081 110.722 108.800 -0.265 0.000 2.399 260 G HA2 -0.099 3.860 3.960 -0.000 0.000 0.216 260 G HA3 -0.099 3.860 3.960 -0.000 0.000 0.216 260 G C 0.324 175.110 174.900 -0.189 0.000 1.096 260 G CA -0.192 44.832 45.100 -0.126 0.000 0.650 260 G HN 0.921 nan 8.290 nan 0.000 0.512 261 G N -0.785 107.713 108.800 -0.503 0.000 2.719 261 G HA2 0.584 4.544 3.960 -0.000 0.000 0.298 261 G HA3 0.584 4.544 3.960 -0.000 0.000 0.298 261 G C -0.935 173.449 174.900 -0.859 0.000 1.433 261 G CA -0.332 44.561 45.100 -0.345 0.000 1.034 261 G HN 0.543 nan 8.290 nan 0.000 0.517 262 W N 0.247 121.230 121.300 -0.528 0.000 2.929 262 W HA 0.509 5.169 4.660 -0.000 0.000 0.345 262 W C -0.100 175.770 176.519 -1.082 0.000 1.151 262 W CA -1.095 55.906 57.345 -0.574 0.000 1.111 262 W CB 1.450 30.713 29.460 -0.328 0.000 1.449 262 W HN 0.231 nan 8.180 nan 0.000 0.572 263 N N 1.858 120.318 118.700 -0.400 0.000 2.434 263 N HA 0.098 4.838 4.740 -0.000 0.000 0.272 263 N C -1.424 173.875 175.510 -0.352 0.000 1.040 263 N CA -0.099 52.676 53.050 -0.458 0.000 0.956 263 N CB 1.322 39.734 38.487 -0.124 0.000 1.108 263 N HN 0.420 nan 8.380 nan 0.000 0.481 264 D N 3.133 123.324 120.400 -0.350 0.000 2.441 264 D HA 0.356 4.995 4.640 -0.000 0.000 0.231 264 D C -1.903 174.291 176.300 -0.176 0.000 1.073 264 D CA -2.056 51.773 54.000 -0.284 0.000 0.850 264 D CB 1.798 42.429 40.800 -0.281 0.000 1.062 264 D HN 0.153 nan 8.370 nan 0.000 0.524 265 P HA 0.098 nan 4.420 nan 0.000 0.213 265 P C -0.535 176.813 177.300 0.080 0.000 1.170 265 P CA 0.668 63.682 63.100 -0.144 0.000 0.889 265 P CB 0.337 31.700 31.700 -0.563 0.000 0.782 266 D N -4.833 115.691 120.400 0.208 0.000 3.293 266 D HA 0.047 4.687 4.640 -0.000 0.000 0.305 266 D C -0.691 175.819 176.300 0.349 0.000 1.054 266 D CA -0.554 53.581 54.000 0.226 0.000 0.709 266 D CB -0.331 40.588 40.800 0.199 0.000 1.466 266 D HN -0.212 nan 8.370 nan 0.000 0.499 267 M N 0.582 120.295 119.600 0.188 0.000 2.214 267 M HA -0.016 4.464 4.480 -0.000 0.000 0.306 267 M C 0.408 176.715 176.300 0.012 0.000 0.998 267 M CA 0.759 56.142 55.300 0.137 0.000 1.071 267 M CB 0.045 32.684 32.600 0.065 0.000 1.466 267 M HN 0.201 nan 8.290 nan 0.000 0.433 268 L N 2.730 123.908 121.223 -0.075 0.000 2.283 268 L HA 0.142 4.482 4.340 -0.000 0.000 0.287 268 L C 0.810 177.556 176.870 -0.206 0.000 1.073 268 L CA -0.639 54.038 54.840 -0.273 0.000 0.822 268 L CB 0.722 42.656 42.059 -0.208 0.000 1.186 268 L HN 0.700 nan 8.230 nan 0.000 0.436 269 V N 1.828 121.609 119.914 -0.221 0.000 3.563 269 V HA 0.192 4.312 4.120 -0.000 0.000 0.299 269 V C 0.855 176.858 176.094 -0.151 0.000 1.290 269 V CA -0.125 62.083 62.300 -0.154 0.000 1.201 269 V CB -1.067 30.693 31.823 -0.105 0.000 1.045 269 V HN 0.477 nan 8.190 nan 0.000 0.425 270 I N 1.987 122.455 120.570 -0.171 0.000 2.634 270 I HA 0.564 4.734 4.170 -0.000 0.000 0.284 270 I C 1.512 177.564 176.117 -0.109 0.000 1.124 270 I CA 1.038 62.259 61.300 -0.130 0.000 1.417 270 I CB 0.672 38.599 38.000 -0.123 0.000 1.396 270 I HN 0.434 nan 8.210 nan 0.000 0.571 271 G N 3.711 112.457 108.800 -0.091 0.000 2.238 271 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.217 271 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.217 271 G C 0.368 175.103 174.900 -0.274 0.000 0.996 271 G CA 0.009 45.041 45.100 -0.113 0.000 0.632 271 G HN 0.598 nan 8.290 nan 0.000 0.503 272 N N -0.245 118.257 118.700 -0.331 0.000 2.345 272 N HA 0.648 5.388 4.740 -0.000 0.000 0.258 272 N C 1.314 176.367 175.510 -0.762 0.000 1.324 272 N CA 1.219 53.865 53.050 -0.673 0.000 0.910 272 N CB -0.238 38.110 38.487 -0.232 0.000 1.108 272 N HN 0.319 nan 8.380 nan 0.000 0.423 273 F N -3.308 116.622 119.950 -0.033 0.000 2.835 273 F HA 0.425 4.952 4.527 -0.000 0.000 0.341 273 F C 1.913 177.706 175.800 -0.011 0.000 0.940 273 F CA -0.388 57.601 58.000 -0.018 0.000 1.125 273 F CB -0.259 38.728 39.000 -0.023 0.000 0.974 273 F HN 0.298 nan 8.300 nan 0.000 0.601 274 G N 2.460 111.412 108.800 0.252 0.000 2.470 274 G HA2 0.044 4.004 3.960 -0.000 0.000 0.220 274 G HA3 0.044 4.004 3.960 -0.000 0.000 0.220 274 G C 0.645 175.604 174.900 0.098 0.000 1.121 274 G CA 0.511 45.693 45.100 0.137 0.000 0.766 274 G HN 0.107 nan 8.290 nan 0.000 0.553 275 L N 0.909 122.172 121.223 0.067 0.000 2.344 275 L HA 0.474 4.813 4.340 -0.000 0.000 0.272 275 L C 0.670 177.539 176.870 -0.001 0.000 1.035 275 L CA -0.797 54.051 54.840 0.014 0.000 0.807 275 L CB 1.902 43.944 42.059 -0.028 0.000 1.237 275 L HN 0.166 nan 8.230 nan 0.000 0.442 276 S N -0.366 115.296 115.700 -0.063 0.000 2.738 276 S HA 0.196 4.666 4.470 -0.000 0.000 0.284 276 S C 0.715 175.323 174.600 0.014 0.000 1.146 276 S CA -0.759 57.430 58.200 -0.018 0.000 0.997 276 S CB 1.159 64.313 63.200 -0.078 0.000 1.081 276 S HN 0.866 nan 8.310 nan 0.000 0.553 277 W N 1.332 122.563 121.300 -0.114 0.000 2.353 277 W HA -0.155 4.505 4.660 -0.000 0.000 0.319 277 W C 1.581 178.023 176.519 -0.128 0.000 1.207 277 W CA 1.549 58.833 57.345 -0.102 0.000 1.291 277 W CB -0.465 28.948 29.460 -0.078 0.000 1.159 277 W HN 0.708 nan 8.180 nan 0.000 0.478 278 N N 0.431 119.002 118.700 -0.216 0.000 2.453 278 N HA -0.166 4.574 4.740 -0.000 0.000 0.183 278 N C 1.581 176.818 175.510 -0.455 0.000 1.041 278 N CA 1.168 53.999 53.050 -0.365 0.000 0.900 278 N CB -0.243 38.122 38.487 -0.204 0.000 0.961 278 N HN 0.503 nan 8.380 nan 0.000 0.443 279 Q N 0.625 120.153 119.800 -0.453 0.000 2.123 279 Q HA 0.014 4.354 4.340 -0.000 0.000 0.196 279 Q C 1.933 177.706 176.000 -0.378 0.000 0.958 279 Q CA 0.753 56.233 55.803 -0.538 0.000 0.841 279 Q CB 0.183 28.606 28.738 -0.526 0.000 0.915 279 Q HN 0.379 nan 8.270 nan 0.000 0.455 280 Q N -0.017 119.568 119.800 -0.358 0.000 2.050 280 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 280 Q C 2.359 178.110 176.000 -0.415 0.000 0.980 280 Q CA 1.898 57.499 55.803 -0.337 0.000 0.840 280 Q CB -0.387 28.180 28.738 -0.285 0.000 0.898 280 Q HN 0.406 nan 8.270 nan 0.000 0.424 281 V N -1.096 118.454 119.914 -0.605 0.000 2.324 281 V HA -0.268 3.852 4.120 -0.000 0.000 0.250 281 V C 2.038 177.948 176.094 -0.308 0.000 1.060 281 V CA 2.306 64.304 62.300 -0.504 0.000 1.042 281 V CB -1.442 30.029 31.823 -0.586 0.000 0.650 281 V HN 0.240 nan 8.190 nan 0.000 0.450 282 T N 0.014 114.392 114.554 -0.294 0.000 2.635 282 T HA -0.323 4.027 4.350 -0.000 0.000 0.267 282 T C 1.926 176.551 174.700 -0.124 0.000 1.040 282 T CA 2.482 64.474 62.100 -0.180 0.000 1.156 282 T CB -0.422 68.356 68.868 -0.150 0.000 0.863 282 T HN 0.738 nan 8.240 nan 0.000 0.430 283 Q N -0.100 119.594 119.800 -0.175 0.000 2.061 283 Q HA -0.161 4.179 4.340 -0.000 0.000 0.204 283 Q C 2.348 178.215 176.000 -0.222 0.000 0.984 283 Q CA 1.659 57.294 55.803 -0.279 0.000 0.846 283 Q CB -0.205 28.230 28.738 -0.505 0.000 0.902 283 Q HN 0.436 nan 8.270 nan 0.000 0.421 284 M N 0.232 119.713 119.600 -0.199 0.000 2.067 284 M HA -0.114 4.366 4.480 -0.000 0.000 0.260 284 M C 1.992 178.296 176.300 0.006 0.000 1.069 284 M CA 2.025 57.274 55.300 -0.085 0.000 1.117 284 M CB -0.455 32.092 32.600 -0.089 0.000 1.334 284 M HN 0.268 nan 8.290 nan 0.000 0.407 285 A N -0.052 122.739 122.820 -0.048 0.000 1.892 285 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 285 A C 2.210 179.792 177.584 -0.003 0.000 1.188 285 A CA 2.070 54.086 52.037 -0.035 0.000 0.631 285 A CB -1.251 17.702 19.000 -0.078 0.000 0.822 285 A HN 0.585 nan 8.150 nan 0.000 0.447 286 L N -2.244 118.983 121.223 0.007 0.000 2.217 286 L HA -0.111 4.229 4.340 -0.000 0.000 0.211 286 L C 2.463 179.417 176.870 0.141 0.000 1.107 286 L CA 0.478 55.307 54.840 -0.019 0.000 0.783 286 L CB -0.235 41.732 42.059 -0.153 0.000 0.919 286 L HN 0.633 nan 8.230 nan 0.000 0.442 287 W N -0.518 120.709 121.300 -0.122 0.000 2.465 287 W HA -0.150 4.510 4.660 -0.000 0.000 0.268 287 W C 2.368 178.838 176.519 -0.082 0.000 1.242 287 W CA 0.611 57.904 57.345 -0.086 0.000 1.248 287 W CB 0.117 29.543 29.460 -0.056 0.000 1.118 287 W HN 0.226 nan 8.180 nan 0.000 0.587 288 A N 0.187 123.086 122.820 0.131 0.000 1.872 288 A HA -0.158 4.162 4.320 -0.000 0.000 0.214 288 A C 1.750 179.330 177.584 -0.007 0.000 1.187 288 A CA 1.060 53.118 52.037 0.034 0.000 0.614 288 A CB -0.849 18.166 19.000 0.026 0.000 0.826 288 A HN 0.074 nan 8.150 nan 0.000 0.442 289 I N -0.254 120.319 120.570 0.004 0.000 2.361 289 I HA -0.177 3.993 4.170 -0.000 0.000 0.251 289 I C 1.778 177.904 176.117 0.016 0.000 1.133 289 I CA 1.420 62.730 61.300 0.017 0.000 1.413 289 I CB -0.912 37.127 38.000 0.065 0.000 1.073 289 I HN 0.379 nan 8.210 nan 0.000 0.424 290 M N 0.404 119.986 119.600 -0.031 0.000 2.571 290 M HA 0.268 4.748 4.480 -0.000 0.000 0.235 290 M C 0.869 177.112 176.300 -0.096 0.000 1.216 290 M CA -0.165 55.100 55.300 -0.057 0.000 0.979 290 M CB -0.011 32.484 32.600 -0.174 0.000 1.616 290 M HN 0.175 nan 8.290 nan 0.000 0.469 291 A N 1.368 124.131 122.820 -0.095 0.000 2.208 291 A HA -0.050 4.269 4.320 -0.000 0.000 0.277 291 A C 0.482 177.911 177.584 -0.258 0.000 1.377 291 A CA 0.763 52.695 52.037 -0.175 0.000 0.758 291 A CB -1.652 17.339 19.000 -0.015 0.000 1.122 291 A HN 0.691 nan 8.150 nan 0.000 0.350 292 A N 0.993 123.644 122.820 -0.282 0.000 2.306 292 A HA 0.810 5.129 4.320 -0.000 0.000 0.330 292 A C -2.375 175.032 177.584 -0.294 0.000 1.146 292 A CA -1.986 49.845 52.037 -0.343 0.000 0.827 292 A CB 0.599 19.258 19.000 -0.569 0.000 1.178 292 A HN 0.369 nan 8.150 nan 0.000 0.490 293 P HA 0.224 nan 4.420 nan 0.000 0.271 293 P C -0.952 176.417 177.300 0.114 0.000 1.226 293 P CA 0.250 63.192 63.100 -0.264 0.000 0.765 293 P CB 0.340 31.642 31.700 -0.664 0.000 0.835 294 L N 4.706 126.097 121.223 0.279 0.000 2.302 294 L HA 0.355 4.695 4.340 -0.000 0.000 0.285 294 L C -0.386 176.871 176.870 0.645 0.000 1.090 294 L CA -0.176 54.923 54.840 0.433 0.000 0.866 294 L CB -0.412 41.830 42.059 0.305 0.000 1.244 294 L HN 0.281 nan 8.230 nan 0.000 0.435 295 F N 3.017 123.067 119.950 0.166 0.000 2.434 295 F HA 0.458 4.985 4.527 -0.000 0.000 0.355 295 F C 0.478 176.269 175.800 -0.014 0.000 1.115 295 F CA -0.814 57.251 58.000 0.108 0.000 1.010 295 F CB 1.360 40.397 39.000 0.061 0.000 1.234 295 F HN 0.370 nan 8.300 nan 0.000 0.439 296 M N 1.591 121.193 119.600 0.004 0.000 2.232 296 M HA 0.245 4.725 4.480 -0.000 0.000 0.321 296 M C 0.435 176.496 176.300 -0.398 0.000 1.101 296 M CA 0.289 55.486 55.300 -0.171 0.000 1.181 296 M CB 0.773 33.232 32.600 -0.236 0.000 1.432 296 M HN 0.464 nan 8.290 nan 0.000 0.457 297 S N 2.145 117.629 115.700 -0.361 0.000 2.413 297 S HA 0.433 4.903 4.470 -0.000 0.000 0.170 297 S C -1.544 172.905 174.600 -0.252 0.000 1.294 297 S CA -0.809 57.107 58.200 -0.473 0.000 1.201 297 S CB -0.131 62.891 63.200 -0.296 0.000 1.328 297 S HN 0.880 nan 8.310 nan 0.000 0.418 298 N N 0.800 119.468 118.700 -0.054 0.000 3.106 298 N HA 0.391 5.130 4.740 -0.000 0.000 0.253 298 N C -1.997 173.639 175.510 0.211 0.000 1.506 298 N CA -0.870 52.159 53.050 -0.035 0.000 0.876 298 N CB 0.515 38.944 38.487 -0.096 0.000 1.452 298 N HN 0.085 nan 8.380 nan 0.000 0.542 299 D N 0.395 120.815 120.400 0.033 0.000 2.456 299 D HA 0.242 4.882 4.640 -0.000 0.000 0.219 299 D C 0.198 176.493 176.300 -0.010 0.000 1.126 299 D CA -0.426 53.636 54.000 0.103 0.000 0.890 299 D CB 0.456 41.281 40.800 0.041 0.000 1.025 299 D HN 0.546 nan 8.370 nan 0.000 0.511 300 L N 3.296 124.463 121.223 -0.093 0.000 2.642 300 L HA 0.020 4.360 4.340 -0.000 0.000 0.236 300 L C 2.289 179.141 176.870 -0.029 0.000 1.169 300 L CA 0.710 55.473 54.840 -0.128 0.000 0.851 300 L CB -0.423 41.419 42.059 -0.362 0.000 0.968 300 L HN 0.229 nan 8.230 nan 0.000 0.453 301 R N -1.171 119.281 120.500 -0.079 0.000 2.112 301 R HA 0.133 4.473 4.340 -0.000 0.000 0.216 301 R C 0.197 176.596 176.300 0.164 0.000 1.080 301 R CA 0.609 56.662 56.100 -0.078 0.000 0.996 301 R CB 0.071 30.148 30.300 -0.371 0.000 0.902 301 R HN 0.469 nan 8.270 nan 0.000 0.449 302 H N -0.231 118.850 119.070 0.018 0.000 2.541 302 H HA 0.355 4.911 4.556 -0.000 0.000 0.246 302 H C -1.167 174.151 175.328 -0.017 0.000 1.341 302 H CA -0.466 55.587 56.048 0.008 0.000 1.469 302 H CB 1.073 30.843 29.762 0.014 0.000 1.472 302 H HN 0.042 nan 8.280 nan 0.000 0.503 303 I N 2.208 122.846 120.570 0.114 0.000 2.582 303 I HA 0.263 4.433 4.170 -0.000 0.000 0.292 303 I C 0.068 176.224 176.117 0.065 0.000 1.066 303 I CA -0.712 60.623 61.300 0.059 0.000 1.053 303 I CB 1.511 39.564 38.000 0.090 0.000 1.241 303 I HN 0.462 nan 8.210 nan 0.000 0.421 304 S N 6.307 122.023 115.700 0.027 0.000 2.559 304 S HA 0.156 4.626 4.470 -0.000 0.000 0.282 304 S C -2.135 172.487 174.600 0.035 0.000 1.336 304 S CA -0.591 57.618 58.200 0.014 0.000 1.037 304 S CB 0.428 63.623 63.200 -0.007 0.000 0.853 304 S HN 0.552 nan 8.310 nan 0.000 0.523 305 P HA -0.059 nan 4.420 nan 0.000 0.217 305 P C 1.713 179.005 177.300 -0.013 0.000 1.154 305 P CA 0.898 63.994 63.100 -0.007 0.000 0.841 305 P CB -0.080 31.600 31.700 -0.034 0.000 0.790 306 Q N 0.015 119.775 119.800 -0.066 0.000 2.152 306 Q HA -0.171 4.169 4.340 -0.000 0.000 0.206 306 Q C 1.948 177.992 176.000 0.072 0.000 0.985 306 Q CA 1.970 57.690 55.803 -0.139 0.000 0.863 306 Q CB -1.233 27.277 28.738 -0.379 0.000 0.904 306 Q HN 0.110 nan 8.270 nan 0.000 0.422 307 A N 1.626 124.530 122.820 0.141 0.000 1.903 307 A HA -0.092 4.228 4.320 -0.000 0.000 0.213 307 A C 2.117 179.835 177.584 0.224 0.000 1.185 307 A CA 1.147 53.333 52.037 0.249 0.000 0.628 307 A CB -0.411 18.694 19.000 0.175 0.000 0.830 307 A HN 0.340 nan 8.150 nan 0.000 0.446 308 K N 0.118 120.631 120.400 0.188 0.000 2.103 308 K HA -0.137 4.182 4.320 -0.000 0.000 0.207 308 K C 2.106 178.739 176.600 0.055 0.000 1.048 308 K CA 1.279 57.676 56.287 0.184 0.000 0.930 308 K CB -0.352 32.188 32.500 0.066 0.000 0.716 308 K HN 0.341 nan 8.250 nan 0.000 0.444 309 A N 2.104 124.961 122.820 0.061 0.000 1.859 309 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 309 A C 2.173 179.818 177.584 0.102 0.000 1.198 309 A CA 1.703 53.771 52.037 0.051 0.000 0.629 309 A CB -0.928 18.111 19.000 0.066 0.000 0.830 309 A HN 0.449 nan 8.150 nan 0.000 0.446 310 L N -0.680 120.654 121.223 0.185 0.000 1.944 310 L HA -0.248 4.092 4.340 -0.000 0.000 0.218 310 L C 2.610 179.565 176.870 0.142 0.000 1.075 310 L CA 2.156 57.091 54.840 0.160 0.000 0.767 310 L CB -0.484 41.667 42.059 0.153 0.000 0.890 310 L HN 0.468 nan 8.230 nan 0.000 0.434 311 L N -0.592 120.750 121.223 0.198 0.000 2.151 311 L HA -0.316 4.024 4.340 -0.000 0.000 0.215 311 L C 2.392 179.490 176.870 0.379 0.000 1.084 311 L CA 1.607 56.635 54.840 0.313 0.000 0.764 311 L CB -0.382 41.948 42.059 0.451 0.000 0.891 311 L HN 0.473 nan 8.230 nan 0.000 0.435 312 Q N -1.433 118.480 119.800 0.188 0.000 2.282 312 Q HA 0.002 4.342 4.340 -0.000 0.000 0.206 312 Q C 0.184 176.219 176.000 0.059 0.000 0.878 312 Q CA -0.310 55.555 55.803 0.103 0.000 0.944 312 Q CB 0.206 28.863 28.738 -0.134 0.000 1.100 312 Q HN 0.285 nan 8.270 nan 0.000 0.509 313 D N 2.191 122.633 120.400 0.070 0.000 2.503 313 D HA -0.118 4.521 4.640 -0.000 0.000 0.280 313 D C 0.691 177.009 176.300 0.029 0.000 1.405 313 D CA 0.348 54.374 54.000 0.043 0.000 1.049 313 D CB 0.629 41.459 40.800 0.049 0.000 1.127 313 D HN -0.020 nan 8.370 nan 0.000 0.551 314 K N 3.418 123.826 120.400 0.012 0.000 2.089 314 K HA -0.189 4.130 4.320 -0.000 0.000 0.210 314 K C 1.248 177.849 176.600 0.001 0.000 1.048 314 K CA 1.213 57.501 56.287 0.002 0.000 0.926 314 K CB -0.149 32.350 32.500 -0.002 0.000 0.714 314 K HN 0.589 nan 8.250 nan 0.000 0.448 315 D N 0.556 120.959 120.400 0.006 0.000 2.117 315 D HA -0.102 4.538 4.640 -0.000 0.000 0.198 315 D C 2.125 178.426 176.300 0.001 0.000 0.982 315 D CA 1.009 55.011 54.000 0.004 0.000 0.828 315 D CB -0.075 40.729 40.800 0.005 0.000 0.967 315 D HN -0.018 nan 8.370 nan 0.000 0.464 316 V N 1.753 121.671 119.914 0.006 0.000 2.323 316 V HA -0.166 3.954 4.120 -0.000 0.000 0.244 316 V C 2.622 178.716 176.094 -0.001 0.000 1.041 316 V CA 0.848 63.151 62.300 0.005 0.000 1.025 316 V CB -0.387 31.445 31.823 0.014 0.000 0.656 316 V HN 0.128 nan 8.190 nan 0.000 0.451 317 I N 1.014 121.585 120.570 0.001 0.000 2.248 317 I HA -0.313 3.857 4.170 -0.000 0.000 0.248 317 I C 2.641 178.730 176.117 -0.046 0.000 1.107 317 I CA 1.625 62.908 61.300 -0.030 0.000 1.373 317 I CB -0.637 37.333 38.000 -0.050 0.000 1.055 317 I HN 0.312 nan 8.210 nan 0.000 0.418 318 A N 0.883 123.685 122.820 -0.029 0.000 1.933 318 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 318 A C 2.307 179.873 177.584 -0.030 0.000 1.175 318 A CA 1.421 53.442 52.037 -0.027 0.000 0.628 318 A CB -0.651 18.341 19.000 -0.013 0.000 0.814 318 A HN 0.410 nan 8.150 nan 0.000 0.444 319 I N -0.173 120.382 120.570 -0.026 0.000 2.353 319 I HA -0.188 3.982 4.170 -0.000 0.000 0.248 319 I C 2.475 178.562 176.117 -0.050 0.000 1.119 319 I CA 1.222 62.505 61.300 -0.029 0.000 1.417 319 I CB -0.357 37.633 38.000 -0.017 0.000 1.078 319 I HN 0.450 nan 8.210 nan 0.000 0.421 320 N N 0.954 119.619 118.700 -0.058 0.000 2.188 320 N HA -0.188 4.552 4.740 -0.000 0.000 0.184 320 N C 1.582 176.999 175.510 -0.156 0.000 1.018 320 N CA 1.268 54.259 53.050 -0.098 0.000 0.858 320 N CB 0.079 38.520 38.487 -0.075 0.000 0.989 320 N HN 0.280 nan 8.380 nan 0.000 0.426 321 Q N 1.178 120.904 119.800 -0.122 0.000 2.373 321 Q HA 0.010 4.350 4.340 -0.000 0.000 0.206 321 Q C -0.597 175.357 176.000 -0.077 0.000 0.942 321 Q CA -0.039 55.690 55.803 -0.124 0.000 0.953 321 Q CB -0.897 27.785 28.738 -0.093 0.000 1.022 321 Q HN 0.399 nan 8.270 nan 0.000 0.502 322 D N 2.050 122.412 120.400 -0.064 0.000 2.581 322 D HA -0.076 4.564 4.640 -0.000 0.000 0.238 322 D C -1.066 175.238 176.300 0.006 0.000 1.145 322 D CA -0.784 53.200 54.000 -0.027 0.000 0.866 322 D CB 0.992 41.773 40.800 -0.033 0.000 1.151 322 D HN 0.015 nan 8.370 nan 0.000 0.500 323 P HA -0.213 nan 4.420 nan 0.000 0.217 323 P C 1.848 179.198 177.300 0.084 0.000 1.148 323 P CA 0.785 63.919 63.100 0.058 0.000 0.828 323 P CB 0.190 31.915 31.700 0.041 0.000 0.783 324 L N -0.363 120.893 121.223 0.054 0.000 1.971 324 L HA -0.117 4.223 4.340 -0.000 0.000 0.215 324 L C 1.497 178.431 176.870 0.106 0.000 1.072 324 L CA 2.463 57.332 54.840 0.048 0.000 0.758 324 L CB -1.261 40.795 42.059 -0.004 0.000 0.889 324 L HN 0.278 nan 8.230 nan 0.000 0.433 325 G N 0.339 109.240 108.800 0.169 0.000 2.207 325 G HA2 -0.183 3.776 3.960 -0.000 0.000 0.216 325 G HA3 -0.183 3.776 3.960 -0.000 0.000 0.216 325 G C -0.212 174.818 174.900 0.216 0.000 1.053 325 G CA -0.212 45.101 45.100 0.355 0.000 0.764 325 G HN 0.258 nan 8.290 nan 0.000 0.495 326 K N 0.646 121.111 120.400 0.107 0.000 2.347 326 K HA 0.299 4.619 4.320 -0.000 0.000 0.262 326 K C 0.564 177.194 176.600 0.051 0.000 1.052 326 K CA -0.572 55.740 56.287 0.042 0.000 0.946 326 K CB 1.430 33.898 32.500 -0.054 0.000 1.220 326 K HN 0.615 nan 8.250 nan 0.000 0.450 327 Q N 1.359 121.219 119.800 0.101 0.000 2.286 327 Q HA 0.092 4.432 4.340 -0.000 0.000 0.290 327 Q C 0.520 176.558 176.000 0.063 0.000 1.049 327 Q CA 0.166 56.024 55.803 0.092 0.000 0.923 327 Q CB 0.614 29.418 28.738 0.109 0.000 1.183 327 Q HN 0.732 nan 8.270 nan 0.000 0.383 328 G N 2.343 111.148 108.800 0.009 0.000 2.529 328 G HA2 0.307 4.267 3.960 -0.000 0.000 0.277 328 G HA3 0.307 4.267 3.960 -0.000 0.000 0.277 328 G C -1.068 173.821 174.900 -0.019 0.000 1.383 328 G CA 0.348 45.374 45.100 -0.123 0.000 1.050 328 G HN 0.790 nan 8.290 nan 0.000 0.526 329 Y N -4.356 115.989 120.300 0.074 0.000 2.779 329 Y HA 0.514 5.064 4.550 -0.000 0.000 0.340 329 Y C -0.666 174.932 175.900 -0.505 0.000 1.252 329 Y CA -1.414 56.586 58.100 -0.167 0.000 1.072 329 Y CB 0.776 39.136 38.460 -0.166 0.000 1.343 329 Y HN 0.594 nan 8.280 nan 0.000 0.450 330 Q N 1.349 120.706 119.800 -0.739 0.000 2.279 330 Q HA 0.392 4.732 4.340 -0.000 0.000 0.256 330 Q C -0.568 175.278 176.000 -0.256 0.000 0.937 330 Q CA -0.470 54.660 55.803 -1.121 0.000 0.933 330 Q CB 1.470 29.426 28.738 -1.303 0.000 1.189 330 Q HN 0.844 nan 8.270 nan 0.000 0.417 331 L N 4.243 125.387 121.223 -0.132 0.000 2.349 331 L HA 0.356 4.695 4.340 -0.000 0.000 0.200 331 L C -0.043 176.819 176.870 -0.014 0.000 1.064 331 L CA 1.219 56.086 54.840 0.044 0.000 0.821 331 L CB 0.288 42.430 42.059 0.138 0.000 1.027 331 L HN 0.530 nan 8.230 nan 0.000 0.476 332 R N -0.804 119.689 120.500 -0.013 0.000 2.803 332 R HA 0.541 4.880 4.340 -0.000 0.000 0.276 332 R C -1.015 175.294 176.300 0.014 0.000 0.978 332 R CA -0.618 55.493 56.100 0.018 0.000 0.939 332 R CB 1.910 32.256 30.300 0.076 0.000 1.179 332 R HN 0.126 nan 8.270 nan 0.000 0.472 333 Q N -0.256 119.564 119.800 0.032 0.000 3.274 333 Q HA 0.606 4.945 4.340 -0.000 0.000 0.303 333 Q C -1.032 175.011 176.000 0.072 0.000 1.005 333 Q CA 0.224 56.055 55.803 0.047 0.000 0.831 333 Q CB 1.645 30.401 28.738 0.030 0.000 1.538 333 Q HN 0.749 nan 8.270 nan 0.000 0.481 334 G N 1.599 110.441 108.800 0.071 0.000 2.825 334 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.686 334 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.686 334 G C -0.506 174.477 174.900 0.138 0.000 1.362 334 G CA 0.179 45.331 45.100 0.087 0.000 0.975 334 G HN 0.999 nan 8.290 nan 0.000 0.594 335 D N 0.904 121.377 120.400 0.122 0.000 2.737 335 D HA -0.200 4.440 4.640 -0.000 0.000 0.243 335 D C 0.798 177.134 176.300 0.060 0.000 1.109 335 D CA 1.081 55.179 54.000 0.163 0.000 0.702 335 D CB -1.024 39.980 40.800 0.340 0.000 1.068 335 D HN 0.990 nan 8.370 nan 0.000 0.432 336 N N -0.407 118.270 118.700 -0.038 0.000 2.712 336 N HA -0.240 4.500 4.740 -0.000 0.000 0.263 336 N C -0.754 174.552 175.510 -0.340 0.000 0.954 336 N CA 1.410 54.367 53.050 -0.156 0.000 0.812 336 N CB -0.963 37.404 38.487 -0.200 0.000 0.912 336 N HN 0.441 nan 8.380 nan 0.000 0.551 337 F N -0.314 119.593 119.950 -0.071 0.000 2.596 337 F HA 0.323 4.850 4.527 -0.000 0.000 0.311 337 F C 0.140 175.864 175.800 -0.126 0.000 1.116 337 F CA -0.842 57.050 58.000 -0.181 0.000 0.957 337 F CB 2.005 40.746 39.000 -0.432 0.000 1.250 337 F HN -0.176 nan 8.300 nan 0.000 0.444 338 E N 2.492 122.803 120.200 0.186 0.000 2.256 338 E HA 0.575 4.925 4.350 -0.000 0.000 0.268 338 E C -1.549 175.203 176.600 0.254 0.000 0.877 338 E CA -0.844 55.697 56.400 0.236 0.000 0.757 338 E CB 3.189 33.144 29.700 0.425 0.000 1.183 338 E HN 0.215 nan 8.360 nan 0.000 0.418 339 V N 3.417 123.453 119.914 0.204 0.000 2.407 339 V HA 0.381 4.501 4.120 -0.000 0.000 0.291 339 V C -1.121 175.112 176.094 0.231 0.000 1.018 339 V CA -0.760 61.663 62.300 0.206 0.000 0.842 339 V CB 0.538 32.426 31.823 0.107 0.000 0.996 339 V HN 0.598 nan 8.190 nan 0.000 0.426 340 W N 3.003 124.309 121.300 0.009 0.000 2.639 340 W HA 0.773 5.433 4.660 -0.000 0.000 0.347 340 W C 0.163 176.638 176.519 -0.072 0.000 1.067 340 W CA -0.749 56.583 57.345 -0.021 0.000 1.218 340 W CB 1.361 30.809 29.460 -0.020 0.000 1.393 340 W HN 0.663 nan 8.180 nan 0.000 0.557 341 E N 1.211 121.398 120.200 -0.021 0.000 2.390 341 E HA 0.707 5.057 4.350 -0.000 0.000 0.277 341 E C -1.482 174.958 176.600 -0.266 0.000 0.939 341 E CA -1.327 55.036 56.400 -0.062 0.000 0.769 341 E CB 2.818 32.538 29.700 0.035 0.000 1.251 341 E HN 0.487 nan 8.360 nan 0.000 0.450 342 R N 2.135 122.585 120.500 -0.083 0.000 2.533 342 R HA 0.391 4.731 4.340 -0.000 0.000 0.288 342 R C -2.834 173.311 176.300 -0.258 0.000 1.039 342 R CA -1.930 54.058 56.100 -0.186 0.000 0.909 342 R CB 2.274 32.510 30.300 -0.106 0.000 1.195 342 R HN 0.448 nan 8.270 nan 0.000 0.438 343 P HA 0.179 nan 4.420 nan 0.000 0.280 343 P C -0.488 176.486 177.300 -0.542 0.000 1.244 343 P CA -0.235 62.191 63.100 -1.124 0.000 0.784 343 P CB 1.430 32.269 31.700 -1.435 0.000 0.913 344 L N 1.498 122.457 121.223 -0.440 0.000 2.836 344 L HA 0.497 4.837 4.340 -0.000 0.000 0.216 344 L C 0.870 177.647 176.870 -0.156 0.000 1.861 344 L CA -0.882 53.839 54.840 -0.198 0.000 2.145 344 L CB -0.244 41.760 42.059 -0.093 0.000 2.671 344 L HN 0.248 nan 8.230 nan 0.000 0.594 345 S N -0.700 114.960 115.700 -0.067 0.000 2.475 345 S HA 0.558 5.028 4.470 -0.000 0.000 0.298 345 S C 0.280 174.883 174.600 0.005 0.000 1.119 345 S CA 0.074 58.256 58.200 -0.030 0.000 1.085 345 S CB 1.371 64.566 63.200 -0.008 0.000 1.028 345 S HN 0.936 nan 8.310 nan 0.000 0.489 346 G N 1.832 110.644 108.800 0.021 0.000 2.204 346 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.244 346 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.244 346 G C 0.189 175.143 174.900 0.091 0.000 1.062 346 G CA -0.300 44.831 45.100 0.052 0.000 0.798 346 G HN 1.132 nan 8.290 nan 0.000 0.496 347 L N -3.440 117.849 121.223 0.110 0.000 3.634 347 L HA -0.148 4.191 4.340 -0.000 0.000 0.423 347 L C 0.909 177.954 176.870 0.293 0.000 1.253 347 L CA 0.879 55.849 54.840 0.217 0.000 0.885 347 L CB -1.846 40.324 42.059 0.184 0.000 1.789 347 L HN 1.673 nan 8.230 nan 0.000 0.904 348 A N -0.934 122.026 122.820 0.232 0.000 2.374 348 A HA 0.864 5.184 4.320 -0.000 0.000 0.317 348 A C -1.046 176.706 177.584 0.281 0.000 1.094 348 A CA -0.360 51.836 52.037 0.266 0.000 0.765 348 A CB 1.060 20.135 19.000 0.126 0.000 1.268 348 A HN 0.255 nan 8.150 nan 0.000 0.438 349 W N -0.092 121.212 121.300 0.007 0.000 3.031 349 W HA 0.686 5.345 4.660 -0.000 0.000 0.337 349 W C -0.068 176.435 176.519 -0.027 0.000 1.187 349 W CA -0.322 57.018 57.345 -0.009 0.000 1.166 349 W CB 2.202 31.658 29.460 -0.007 0.000 1.437 349 W HN 0.967 nan 8.180 nan 0.000 0.551 350 A N 1.541 124.481 122.820 0.200 0.000 2.331 350 A HA 0.862 5.182 4.320 -0.000 0.000 0.320 350 A C -1.553 176.091 177.584 0.100 0.000 1.138 350 A CA -0.680 51.416 52.037 0.097 0.000 0.790 350 A CB 0.990 20.014 19.000 0.040 0.000 1.206 350 A HN 0.426 nan 8.150 nan 0.000 0.470 351 V N 1.322 121.275 119.914 0.064 0.000 2.604 351 V HA 0.778 4.898 4.120 -0.000 0.000 0.305 351 V C 0.345 176.472 176.094 0.055 0.000 1.043 351 V CA -0.361 61.978 62.300 0.065 0.000 0.888 351 V CB 1.664 33.508 31.823 0.034 0.000 0.995 351 V HN 1.249 nan 8.190 nan 0.000 0.429 352 A N 4.742 127.622 122.820 0.100 0.000 2.342 352 A HA 0.939 5.259 4.320 -0.000 0.000 0.323 352 A C -0.759 176.890 177.584 0.108 0.000 1.125 352 A CA -0.611 51.471 52.037 0.075 0.000 0.785 352 A CB 1.351 20.374 19.000 0.038 0.000 1.221 352 A HN 0.798 nan 8.150 nan 0.000 0.463 353 M N 3.043 122.681 119.600 0.063 0.000 2.006 353 M HA 0.448 4.928 4.480 -0.000 0.000 0.314 353 M C -1.244 175.106 176.300 0.084 0.000 0.926 353 M CA 0.210 55.555 55.300 0.076 0.000 0.906 353 M CB 0.603 33.240 32.600 0.062 0.000 1.422 353 M HN 0.577 nan 8.290 nan 0.000 0.397 354 I N 2.309 122.946 120.570 0.112 0.000 2.385 354 I HA 0.398 4.567 4.170 -0.000 0.000 0.294 354 I C 0.070 176.278 176.117 0.151 0.000 0.988 354 I CA -0.825 60.532 61.300 0.095 0.000 1.265 354 I CB 1.412 39.456 38.000 0.073 0.000 1.388 354 I HN 0.526 nan 8.210 nan 0.000 0.480 355 N N 5.215 123.962 118.700 0.078 0.000 2.546 355 N HA 0.210 4.949 4.740 -0.000 0.000 0.238 355 N C 0.399 175.867 175.510 -0.070 0.000 0.984 355 N CA -0.537 52.466 53.050 -0.078 0.000 0.935 355 N CB 0.760 39.205 38.487 -0.070 0.000 1.122 355 N HN 0.338 nan 8.380 nan 0.000 0.510 356 R N 1.721 122.178 120.500 -0.072 0.000 2.328 356 R HA -0.004 4.336 4.340 -0.000 0.000 0.200 356 R C -0.086 176.211 176.300 -0.005 0.000 0.983 356 R CA 0.125 56.249 56.100 0.039 0.000 1.062 356 R CB -0.432 29.891 30.300 0.038 0.000 0.956 356 R HN 0.658 nan 8.270 nan 0.000 0.479 357 Q N 1.646 121.379 119.800 -0.111 0.000 2.348 357 Q HA -0.011 4.328 4.340 -0.000 0.000 0.251 357 Q C 0.452 176.439 176.000 -0.022 0.000 1.113 357 Q CA -0.012 55.737 55.803 -0.090 0.000 0.902 357 Q CB 0.625 29.264 28.738 -0.166 0.000 1.333 357 Q HN 0.025 nan 8.270 nan 0.000 0.457 358 E N 2.775 122.994 120.200 0.033 0.000 2.396 358 E HA -0.133 4.217 4.350 -0.000 0.000 0.200 358 E C 0.466 177.077 176.600 0.019 0.000 1.023 358 E CA 0.832 57.269 56.400 0.061 0.000 0.857 358 E CB 0.104 29.860 29.700 0.094 0.000 0.775 358 E HN 0.624 nan 8.360 nan 0.000 0.525 359 I N -1.985 118.584 120.570 -0.001 0.000 3.343 359 I HA 0.462 4.632 4.170 -0.000 0.000 0.315 359 I C 0.301 176.412 176.117 -0.011 0.000 1.153 359 I CA 0.186 61.484 61.300 -0.004 0.000 0.952 359 I CB 1.779 39.780 38.000 0.002 0.000 1.287 359 I HN 0.212 nan 8.210 nan 0.000 0.472 360 G N 1.402 110.200 108.800 -0.004 0.000 2.632 360 G HA2 0.016 3.976 3.960 -0.000 0.000 0.224 360 G HA3 0.016 3.976 3.960 -0.000 0.000 0.224 360 G C -0.203 174.700 174.900 0.005 0.000 1.341 360 G CA -0.242 44.858 45.100 0.001 0.000 0.880 360 G HN 1.220 nan 8.290 nan 0.000 0.566 361 G N -0.210 108.600 108.800 0.017 0.000 2.795 361 G HA2 0.838 4.797 3.960 -0.000 0.000 0.267 361 G HA3 0.838 4.797 3.960 -0.000 0.000 0.267 361 G C -2.499 172.426 174.900 0.042 0.000 1.362 361 G CA -0.259 44.857 45.100 0.027 0.000 1.048 361 G HN 0.834 nan 8.290 nan 0.000 0.547 362 P HA 0.272 nan 4.420 nan 0.000 0.281 362 P C -0.337 177.070 177.300 0.179 0.000 1.286 362 P CA -0.136 63.030 63.100 0.109 0.000 0.772 362 P CB 1.234 33.002 31.700 0.113 0.000 0.862 363 R N 1.929 122.533 120.500 0.173 0.000 2.574 363 R HA 0.507 4.847 4.340 -0.000 0.000 0.266 363 R C 0.560 177.007 176.300 0.245 0.000 1.157 363 R CA -0.366 55.869 56.100 0.226 0.000 1.187 363 R CB 0.295 30.723 30.300 0.214 0.000 1.179 363 R HN 0.518 nan 8.270 nan 0.000 0.600 364 S N -0.153 115.632 115.700 0.141 0.000 2.561 364 S HA 0.383 4.852 4.470 -0.000 0.000 0.303 364 S C -1.501 173.066 174.600 -0.054 0.000 1.110 364 S CA -0.835 57.245 58.200 -0.199 0.000 1.034 364 S CB 1.060 63.834 63.200 -0.710 0.000 1.010 364 S HN 0.523 nan 8.310 nan 0.000 0.482 365 Y N 2.657 122.748 120.300 -0.349 0.000 2.409 365 Y HA 0.669 5.219 4.550 -0.000 0.000 0.339 365 Y C -0.170 175.531 175.900 -0.331 0.000 1.033 365 Y CA -0.284 57.486 58.100 -0.549 0.000 1.094 365 Y CB 2.076 39.927 38.460 -1.016 0.000 1.210 365 Y HN 0.975 nan 8.280 nan 0.000 0.456 366 T N 5.309 119.376 114.554 -0.811 0.000 2.921 366 T HA 0.755 5.105 4.350 -0.000 0.000 0.297 366 T C -0.973 173.296 174.700 -0.720 0.000 1.013 366 T CA -0.590 61.174 62.100 -0.560 0.000 0.990 366 T CB 1.200 69.872 68.868 -0.326 0.000 1.023 366 T HN 0.552 nan 8.240 nan 0.000 0.447 367 I N -0.215 120.070 120.570 -0.475 0.000 3.466 367 I HA 0.922 5.092 4.170 -0.000 0.000 0.311 367 I C -0.165 175.814 176.117 -0.231 0.000 1.155 367 I CA -2.180 58.900 61.300 -0.367 0.000 0.959 367 I CB 0.905 38.738 38.000 -0.279 0.000 1.332 367 I HN 0.832 nan 8.210 nan 0.000 0.483 368 A N 1.243 123.939 122.820 -0.207 0.000 2.343 368 A HA 0.556 4.876 4.320 -0.000 0.000 0.305 368 A C 1.100 178.552 177.584 -0.220 0.000 1.308 368 A CA -0.425 51.486 52.037 -0.210 0.000 0.949 368 A CB -0.276 18.587 19.000 -0.228 0.000 1.148 368 A HN 0.740 nan 8.150 nan 0.000 0.545 369 V N 3.226 123.026 119.914 -0.190 0.000 2.278 369 V HA -0.398 3.722 4.120 -0.000 0.000 0.251 369 V C 2.941 178.889 176.094 -0.244 0.000 1.062 369 V CA 2.774 64.967 62.300 -0.179 0.000 1.038 369 V CB -1.507 30.278 31.823 -0.063 0.000 0.646 369 V HN 0.962 nan 8.190 nan 0.000 0.447 370 A N 0.918 123.494 122.820 -0.407 0.000 1.848 370 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 370 A C 1.955 179.329 177.584 -0.351 0.000 1.220 370 A CA 2.367 54.004 52.037 -0.667 0.000 0.645 370 A CB -1.190 16.924 19.000 -1.477 0.000 0.842 370 A HN 0.866 nan 8.150 nan 0.000 0.451 371 S N -0.745 114.758 115.700 -0.328 0.000 4.027 371 S HA 0.331 4.800 4.470 -0.000 0.000 0.188 371 S C 0.251 174.757 174.600 -0.156 0.000 1.230 371 S CA 0.467 58.557 58.200 -0.183 0.000 0.920 371 S CB 0.005 63.109 63.200 -0.159 0.000 1.577 371 S HN 0.575 nan 8.310 nan 0.000 0.445 372 L N 2.154 123.265 121.223 -0.187 0.000 3.485 372 L HA 0.548 4.888 4.340 -0.000 0.000 0.175 372 L C 1.363 178.027 176.870 -0.343 0.000 1.195 372 L CA 0.940 55.662 54.840 -0.197 0.000 0.874 372 L CB -0.708 41.229 42.059 -0.204 0.000 1.680 372 L HN 0.481 nan 8.230 nan 0.000 0.599 373 G N 1.113 109.561 108.800 -0.587 0.000 2.909 373 G HA2 0.062 4.022 3.960 -0.000 0.000 0.269 373 G HA3 0.062 4.022 3.960 -0.000 0.000 0.269 373 G C 0.386 174.692 174.900 -0.989 0.000 0.726 373 G CA 0.228 44.492 45.100 -1.393 0.000 2.082 373 G HN 0.451 nan 8.290 nan 0.000 0.588 374 K N -0.744 119.360 120.400 -0.493 0.000 2.905 374 K HA -0.320 4.000 4.320 -0.000 0.000 0.256 374 K C 1.776 178.351 176.600 -0.041 0.000 1.008 374 K CA 0.880 57.105 56.287 -0.104 0.000 0.752 374 K CB -0.984 31.601 32.500 0.143 0.000 1.216 374 K HN 1.245 nan 8.250 nan 0.000 0.479 375 G N -2.030 106.726 108.800 -0.072 0.000 2.358 375 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.224 375 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.224 375 G C 0.799 175.781 174.900 0.137 0.000 1.073 375 G CA 0.174 45.348 45.100 0.122 0.000 0.635 375 G HN 0.119 nan 8.290 nan 0.000 0.509 376 V N 2.434 122.349 119.914 0.003 0.000 2.244 376 V HA 0.274 4.394 4.120 -0.000 0.000 0.235 376 V C 2.440 178.528 176.094 -0.009 0.000 1.026 376 V CA 2.154 64.473 62.300 0.032 0.000 0.990 376 V CB -1.177 30.726 31.823 0.132 0.000 0.640 376 V HN 1.701 nan 8.190 nan 0.000 0.463 377 A N -1.508 121.200 122.820 -0.186 0.000 2.591 377 A HA 0.109 4.429 4.320 -0.000 0.000 0.244 377 A C 1.093 178.643 177.584 -0.056 0.000 1.031 377 A CA 0.716 52.667 52.037 -0.144 0.000 0.767 377 A CB -0.953 17.794 19.000 -0.423 0.000 0.942 377 A HN 1.155 nan 8.150 nan 0.000 0.514 378 c N 0.299 118.946 118.600 0.078 0.000 5.724 378 c HA -0.120 4.450 4.570 -0.000 0.000 0.211 378 c C 0.586 174.860 174.090 0.308 0.000 1.181 378 c CA 0.547 56.974 56.329 0.162 0.000 1.117 378 c CB -2.309 40.251 42.510 0.084 0.000 2.131 378 c HN 1.140 nan 8.230 nan 0.000 0.648 379 N N 1.545 120.399 118.700 0.257 0.000 2.589 379 N HA 0.475 5.215 4.740 -0.000 0.000 0.232 379 N C -0.977 174.565 175.510 0.054 0.000 1.015 379 N CA -1.242 51.898 53.050 0.151 0.000 0.931 379 N CB 1.175 39.652 38.487 -0.017 0.000 1.150 379 N HN 0.420 nan 8.380 nan 0.000 0.512 380 P HA 0.273 nan 4.420 nan 0.000 0.291 380 P C -0.950 176.466 177.300 0.194 0.000 1.341 380 P CA 0.054 63.232 63.100 0.131 0.000 0.999 380 P CB 0.764 32.492 31.700 0.046 0.000 1.501 381 A N -0.135 122.794 122.820 0.182 0.000 2.319 381 A HA 0.588 4.907 4.320 -0.000 0.000 0.310 381 A C -0.748 176.991 177.584 0.258 0.000 1.152 381 A CA -0.414 51.765 52.037 0.236 0.000 0.783 381 A CB 0.644 19.776 19.000 0.220 0.000 1.184 381 A HN 0.165 nan 8.150 nan 0.000 0.474 382 c N 1.885 120.669 118.600 0.306 0.000 2.456 382 c HA 0.768 5.338 4.570 -0.000 0.000 0.325 382 c C -0.920 173.358 174.090 0.314 0.000 1.217 382 c CA -0.308 56.175 56.329 0.257 0.000 1.687 382 c CB 0.987 43.609 42.510 0.188 0.000 2.270 382 c HN 0.785 nan 8.230 nan 0.000 0.499 383 F N 5.318 125.255 119.950 -0.022 0.000 2.691 383 F HA 0.574 5.101 4.527 -0.000 0.000 0.371 383 F C -0.275 175.455 175.800 -0.117 0.000 1.159 383 F CA -1.108 56.764 58.000 -0.214 0.000 1.174 383 F CB 0.159 38.897 39.000 -0.437 0.000 1.419 383 F HN 0.418 nan 8.300 nan 0.000 0.514 384 I N 3.586 123.937 120.570 -0.364 0.000 2.496 384 I HA 0.299 4.468 4.170 -0.000 0.000 0.285 384 I C 0.378 176.191 176.117 -0.506 0.000 1.080 384 I CA -0.179 60.896 61.300 -0.374 0.000 1.404 384 I CB 1.181 38.953 38.000 -0.380 0.000 1.403 384 I HN 0.553 nan 8.210 nan 0.000 0.539 385 T N 3.103 117.436 114.554 -0.369 0.000 2.949 385 T HA 0.276 4.626 4.350 -0.000 0.000 0.300 385 T C -0.614 173.991 174.700 -0.159 0.000 0.988 385 T CA -0.877 61.038 62.100 -0.308 0.000 0.993 385 T CB 1.384 70.058 68.868 -0.323 0.000 0.984 385 T HN 0.662 nan 8.240 nan 0.000 0.442 386 Q N 2.428 122.161 119.800 -0.112 0.000 2.315 386 Q HA 0.239 4.578 4.340 -0.000 0.000 0.289 386 Q C -0.132 175.840 176.000 -0.046 0.000 1.044 386 Q CA -0.105 55.661 55.803 -0.062 0.000 0.920 386 Q CB 0.563 29.282 28.738 -0.030 0.000 1.214 386 Q HN 0.726 nan 8.270 nan 0.000 0.392 387 L N 4.263 125.467 121.223 -0.032 0.000 3.039 387 L HA 0.454 4.794 4.340 -0.000 0.000 0.269 387 L C -1.447 175.419 176.870 -0.007 0.000 1.169 387 L CA 0.213 55.042 54.840 -0.019 0.000 0.986 387 L CB 1.079 43.125 42.059 -0.021 0.000 1.377 387 L HN 0.609 nan 8.230 nan 0.000 0.575 388 L N -0.045 121.172 121.223 -0.010 0.000 2.666 388 L HA 0.414 4.753 4.340 -0.000 0.000 0.259 388 L C -2.268 174.594 176.870 -0.013 0.000 0.919 388 L CA -0.487 54.345 54.840 -0.013 0.000 0.927 388 L CB 2.124 44.158 42.059 -0.041 0.000 1.423 388 L HN -0.256 nan 8.230 nan 0.000 0.426 389 P HA 0.063 nan 4.420 nan 0.000 0.255 389 P C 0.364 177.716 177.300 0.086 0.000 1.357 389 P CA 0.596 63.719 63.100 0.038 0.000 0.839 389 P CB 0.399 32.132 31.700 0.055 0.000 1.356 390 V N -5.495 114.451 119.914 0.053 0.000 3.440 390 V HA 0.332 4.452 4.120 -0.000 0.000 0.301 390 V C 0.499 176.611 176.094 0.031 0.000 1.555 390 V CA -0.699 61.633 62.300 0.053 0.000 1.095 390 V CB -0.828 31.025 31.823 0.049 0.000 0.936 390 V HN -0.076 nan 8.190 nan 0.000 0.452 391 K N 1.435 121.845 120.400 0.017 0.000 5.230 391 K HA -0.225 4.095 4.320 -0.000 0.000 0.331 391 K C 0.100 176.700 176.600 0.001 0.000 0.863 391 K CA 0.642 56.931 56.287 0.004 0.000 1.030 391 K CB -0.467 32.040 32.500 0.011 0.000 1.845 391 K HN 0.795 nan 8.250 nan 0.000 0.404 392 R N 1.739 122.232 120.500 -0.012 0.000 2.893 392 R HA 0.419 4.759 4.340 -0.000 0.000 0.245 392 R C -0.613 175.663 176.300 -0.040 0.000 1.192 392 R CA -0.840 55.255 56.100 -0.009 0.000 1.077 392 R CB 1.098 31.399 30.300 0.001 0.000 1.253 392 R HN 0.258 nan 8.270 nan 0.000 0.505 393 K N 2.152 122.535 120.400 -0.029 0.000 2.527 393 K HA 0.338 4.657 4.320 -0.000 0.000 0.240 393 K C -0.744 175.819 176.600 -0.062 0.000 0.989 393 K CA -0.281 55.964 56.287 -0.071 0.000 0.985 393 K CB 0.788 33.307 32.500 0.032 0.000 1.221 393 K HN 0.388 nan 8.250 nan 0.000 0.458 394 L N 1.595 122.734 121.223 -0.139 0.000 2.439 394 L HA 0.324 4.664 4.340 -0.000 0.000 0.261 394 L C 1.516 178.388 176.870 0.003 0.000 1.153 394 L CA -0.476 54.362 54.840 -0.004 0.000 0.808 394 L CB 0.592 42.694 42.059 0.073 0.000 1.126 394 L HN 0.649 nan 8.230 nan 0.000 0.460 395 G N 0.792 109.691 108.800 0.165 0.000 2.394 395 G HA2 0.073 4.033 3.960 -0.000 0.000 0.256 395 G HA3 0.073 4.033 3.960 -0.000 0.000 0.256 395 G C -0.473 174.661 174.900 0.389 0.000 1.504 395 G CA -0.331 44.954 45.100 0.308 0.000 1.051 395 G HN 0.329 nan 8.290 nan 0.000 0.550 396 F N -1.666 118.461 119.950 0.294 0.000 2.399 396 F HA 0.541 5.067 4.527 -0.000 0.000 0.328 396 F C -0.677 175.198 175.800 0.126 0.000 1.084 396 F CA -0.289 57.922 58.000 0.351 0.000 1.053 396 F CB 1.837 40.957 39.000 0.200 0.000 1.209 396 F HN 0.138 nan 8.300 nan 0.000 0.502 397 Y N 0.981 121.450 120.300 0.282 0.000 2.338 397 Y HA 0.365 4.915 4.550 -0.000 0.000 0.333 397 Y C -0.240 175.756 175.900 0.160 0.000 0.968 397 Y CA -1.114 57.081 58.100 0.159 0.000 1.123 397 Y CB 1.378 39.880 38.460 0.071 0.000 1.165 397 Y HN 0.482 nan 8.280 nan 0.000 0.452 398 E N 1.046 121.387 120.200 0.234 0.000 2.345 398 E HA 0.033 4.383 4.350 -0.000 0.000 0.259 398 E C 0.168 176.908 176.600 0.232 0.000 1.117 398 E CA -0.306 56.223 56.400 0.215 0.000 0.913 398 E CB 0.429 30.217 29.700 0.148 0.000 1.057 398 E HN 0.719 nan 8.360 nan 0.000 0.432 399 W N 1.351 122.688 121.300 0.062 0.000 2.325 399 W HA -0.256 4.404 4.660 -0.000 0.000 0.299 399 W C 1.970 178.506 176.519 0.028 0.000 1.215 399 W CA 2.523 59.888 57.345 0.034 0.000 1.244 399 W CB -0.493 28.978 29.460 0.018 0.000 1.140 399 W HN 0.701 nan 8.180 nan 0.000 0.523 400 T N -2.873 111.748 114.554 0.111 0.000 2.896 400 T HA 0.025 4.375 4.350 -0.000 0.000 0.263 400 T C 1.305 175.976 174.700 -0.048 0.000 1.050 400 T CA 0.716 62.804 62.100 -0.021 0.000 1.140 400 T CB -0.899 68.001 68.868 0.053 0.000 0.877 400 T HN -0.080 nan 8.240 nan 0.000 0.457 401 S N 1.419 117.135 115.700 0.027 0.000 2.525 401 S HA 0.120 4.590 4.470 -0.000 0.000 0.282 401 S C 0.238 174.868 174.600 0.050 0.000 1.324 401 S CA 0.047 58.283 58.200 0.061 0.000 1.025 401 S CB 0.144 63.447 63.200 0.172 0.000 0.820 401 S HN 0.488 nan 8.310 nan 0.000 0.514 402 R N 0.393 120.941 120.500 0.079 0.000 2.621 402 R HA 0.532 4.872 4.340 -0.000 0.000 0.292 402 R C -1.361 175.023 176.300 0.140 0.000 0.969 402 R CA -0.830 55.286 56.100 0.028 0.000 0.887 402 R CB 1.224 31.500 30.300 -0.039 0.000 1.180 402 R HN 0.398 nan 8.270 nan 0.000 0.450 403 L N 3.371 124.608 121.223 0.024 0.000 2.296 403 L HA 0.538 4.878 4.340 -0.000 0.000 0.286 403 L C -0.904 175.927 176.870 -0.064 0.000 1.023 403 L CA -0.175 54.670 54.840 0.008 0.000 0.812 403 L CB 1.276 43.191 42.059 -0.241 0.000 1.223 403 L HN 0.605 nan 8.230 nan 0.000 0.421 404 R N 3.547 124.045 120.500 -0.003 0.000 2.502 404 R HA 0.751 5.091 4.340 -0.000 0.000 0.300 404 R C -1.570 174.725 176.300 -0.009 0.000 0.984 404 R CA -0.245 55.821 56.100 -0.058 0.000 0.882 404 R CB 1.524 31.793 30.300 -0.052 0.000 1.180 404 R HN 0.744 nan 8.270 nan 0.000 0.444 405 S N 2.553 118.230 115.700 -0.039 0.000 2.548 405 S HA 0.372 4.842 4.470 -0.000 0.000 0.276 405 S C -1.305 173.305 174.600 0.016 0.000 1.129 405 S CA -0.732 57.494 58.200 0.043 0.000 0.931 405 S CB 0.852 64.082 63.200 0.049 0.000 1.068 405 S HN 0.675 nan 8.310 nan 0.000 0.480 406 H N 3.406 122.521 119.070 0.075 0.000 2.610 406 H HA 0.433 4.989 4.556 -0.000 0.000 0.336 406 H C -0.429 174.966 175.328 0.112 0.000 1.087 406 H CA 0.210 56.321 56.048 0.105 0.000 1.405 406 H CB 0.698 30.509 29.762 0.081 0.000 1.460 406 H HN 0.431 nan 8.280 nan 0.000 0.538 407 I N 3.109 123.826 120.570 0.245 0.000 2.498 407 I HA 0.083 4.253 4.170 -0.000 0.000 0.290 407 I C -0.006 176.188 176.117 0.130 0.000 1.032 407 I CA -0.932 60.480 61.300 0.185 0.000 1.073 407 I CB 1.575 39.720 38.000 0.242 0.000 1.251 407 I HN 0.472 nan 8.210 nan 0.000 0.426 408 N N 6.301 125.041 118.700 0.067 0.000 2.508 408 N HA 0.222 4.961 4.740 -0.000 0.000 0.264 408 N C -2.482 173.010 175.510 -0.030 0.000 1.216 408 N CA -1.459 51.603 53.050 0.021 0.000 0.943 408 N CB 0.198 38.686 38.487 0.002 0.000 1.113 408 N HN 0.218 nan 8.380 nan 0.000 0.447 409 P HA -0.063 nan 4.420 nan 0.000 0.264 409 P C 0.442 177.647 177.300 -0.158 0.000 1.183 409 P CA 0.885 63.936 63.100 -0.082 0.000 0.763 409 P CB 0.190 31.852 31.700 -0.064 0.000 0.807 410 T N -0.837 113.623 114.554 -0.156 0.000 4.881 410 T HA -0.210 4.139 4.350 -0.000 0.000 0.318 410 T C 0.656 175.099 174.700 -0.428 0.000 1.054 410 T CA 1.024 62.912 62.100 -0.353 0.000 2.138 410 T CB -2.258 66.119 68.868 -0.819 0.000 2.039 410 T HN 0.668 nan 8.240 nan 0.000 0.926 411 G N -0.935 107.732 108.800 -0.222 0.000 2.557 411 G HA2 0.680 4.640 3.960 -0.000 0.000 0.302 411 G HA3 0.680 4.640 3.960 -0.000 0.000 0.302 411 G C -0.624 174.206 174.900 -0.116 0.000 1.311 411 G CA -0.145 44.835 45.100 -0.200 0.000 1.030 411 G HN 0.685 nan 8.290 nan 0.000 0.509 412 T N -1.316 113.170 114.554 -0.114 0.000 2.894 412 T HA 0.507 4.857 4.350 -0.000 0.000 0.309 412 T C -1.217 173.454 174.700 -0.049 0.000 1.208 412 T CA -0.321 61.738 62.100 -0.067 0.000 1.016 412 T CB 2.079 70.886 68.868 -0.101 0.000 1.192 412 T HN 0.389 nan 8.240 nan 0.000 0.491 413 V N 2.763 122.670 119.914 -0.013 0.000 2.443 413 V HA 0.549 4.669 4.120 -0.000 0.000 0.293 413 V C -1.058 175.029 176.094 -0.011 0.000 1.021 413 V CA -0.746 61.551 62.300 -0.005 0.000 0.848 413 V CB 1.561 33.398 31.823 0.024 0.000 0.998 413 V HN 0.685 nan 8.190 nan 0.000 0.424 414 L N 7.207 128.417 121.223 -0.022 0.000 2.287 414 L HA 0.712 5.052 4.340 -0.000 0.000 0.287 414 L C -0.728 176.127 176.870 -0.024 0.000 1.022 414 L CA 0.168 54.996 54.840 -0.020 0.000 0.814 414 L CB 1.106 43.149 42.059 -0.027 0.000 1.217 414 L HN 0.534 nan 8.230 nan 0.000 0.420 415 L N 4.098 125.307 121.223 -0.024 0.000 2.323 415 L HA 0.632 4.972 4.340 -0.000 0.000 0.265 415 L C -0.630 176.220 176.870 -0.034 0.000 1.012 415 L CA -0.691 54.119 54.840 -0.050 0.000 0.820 415 L CB 1.943 43.954 42.059 -0.080 0.000 1.334 415 L HN 0.589 nan 8.230 nan 0.000 0.427 416 Q N 2.053 121.820 119.800 -0.055 0.000 2.320 416 Q HA 0.516 4.856 4.340 -0.000 0.000 0.268 416 Q C -1.880 174.096 176.000 -0.040 0.000 1.023 416 Q CA -0.766 55.025 55.803 -0.021 0.000 0.744 416 Q CB 1.620 30.348 28.738 -0.017 0.000 1.246 416 Q HN 0.433 nan 8.270 nan 0.000 0.462 417 L N 3.289 124.522 121.223 0.017 0.000 2.307 417 L HA 0.466 4.806 4.340 -0.000 0.000 0.282 417 L C -0.061 176.867 176.870 0.097 0.000 1.051 417 L CA -0.016 54.833 54.840 0.015 0.000 0.804 417 L CB 1.350 43.412 42.059 0.004 0.000 1.197 417 L HN 0.579 nan 8.230 nan 0.000 0.431 418 E N 1.922 122.183 120.200 0.103 0.000 2.238 418 E HA 0.345 4.695 4.350 -0.000 0.000 0.267 418 E C -1.001 175.704 176.600 0.175 0.000 0.887 418 E CA -0.683 55.810 56.400 0.155 0.000 0.769 418 E CB 2.348 32.155 29.700 0.178 0.000 1.187 418 E HN 0.348 nan 8.360 nan 0.000 0.416 419 N N 0.716 119.520 118.700 0.173 0.000 2.421 419 N HA 0.118 4.858 4.740 -0.000 0.000 0.285 419 N C 0.422 176.029 175.510 0.161 0.000 1.027 419 N CA -0.045 53.105 53.050 0.168 0.000 0.918 419 N CB 1.222 39.803 38.487 0.156 0.000 1.152 419 N HN 0.172 nan 8.380 nan 0.000 0.485 420 T N 3.815 118.477 114.554 0.180 0.000 2.918 420 T HA -0.132 4.218 4.350 -0.000 0.000 0.271 420 T C 1.051 175.818 174.700 0.111 0.000 1.104 420 T CA 0.907 63.105 62.100 0.164 0.000 1.114 420 T CB -0.513 68.462 68.868 0.177 0.000 0.855 420 T HN 0.766 nan 8.240 nan 0.000 0.518 421 M N 0.000 119.661 119.600 0.101 0.000 2.572 421 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 421 M CA 0.000 55.346 55.300 0.076 0.000 0.988 421 M CB 0.000 32.645 32.600 0.075 0.000 1.302 421 M HN 0.000 nan 8.290 nan 0.000 0.411