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 2wu9_1_A DATA FIRST_RESID 46 DATA SEQUENCE SLYGDDVVIV AAHRTPLCKS KRGNFKDTYP DDLLAPVLRA LIEKTNLNPS DATA SEQUENCE EVGDIVVGTV LAPGSQRASE CRMAAFYAGF PETVAVRTVN RQCSSGLQAV DATA SEQUENCE ADVAAAIKAG FYDIGIGAGL ESMTTNPMAW EGSVNPAVKK FAQAQNCLLP DATA SEQUENCE MGVTSENVAQ RFGVSRQEQD QAAVDSHRKA AAATAAGKFK DEIIPVKTKL DATA SEQUENCE VDPKTGDEKP ITVSVDDGIR PTTTLASLGK LKPVFKKDGT TTAGNSSQVS DATA SEQUENCE DGAGAVLLMK RSVAMQKGLP VLGVFRTFAA VGVDPAIMGI GPAVAIPAAV DATA SEQUENCE KAAGLELDDI DLFEINEAFA SQFVYCRNKL GLDPEKINVN GGAMAIGHPL DATA SEQUENCE GATGARCVAT LLHEMKRRGK DCRFGVVSMC IGTGMGAAAV FERGDGVDEL DATA SEQUENCE RNA 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 46 S HA 0.000 nan 4.470 nan 0.000 0.327 46 S C 0.000 174.636 174.600 0.060 0.000 1.055 46 S CA 0.000 58.223 58.200 0.038 0.000 1.107 46 S CB 0.000 63.224 63.200 0.039 0.000 0.593 47 L N 5.138 126.396 121.223 0.058 0.000 2.371 47 L HA 0.377 4.718 4.340 0.002 0.000 0.272 47 L C 1.391 178.336 176.870 0.125 0.000 1.124 47 L CA -0.634 54.257 54.840 0.085 0.000 0.816 47 L CB 0.305 42.401 42.059 0.062 0.000 1.129 47 L HN 0.830 nan 8.230 nan 0.000 0.448 48 Y N 2.902 123.211 120.300 0.015 0.000 2.114 48 Y HA -0.232 4.319 4.550 0.002 0.000 0.282 48 Y C 2.076 177.988 175.900 0.020 0.000 1.165 48 Y CA 2.022 60.133 58.100 0.018 0.000 1.148 48 Y CB -0.264 38.204 38.460 0.015 0.000 0.972 48 Y HN 0.733 nan 8.280 nan 0.000 0.504 49 G N -1.107 107.722 108.800 0.049 0.000 2.509 49 G HA2 -0.185 3.776 3.960 0.002 0.000 0.218 49 G HA3 -0.185 3.776 3.960 0.002 0.000 0.218 49 G C 1.058 175.927 174.900 -0.052 0.000 1.124 49 G CA 1.007 46.087 45.100 -0.033 0.000 0.776 49 G HN 0.380 nan 8.290 nan 0.000 0.547 50 D N 0.586 120.969 120.400 -0.029 0.000 2.339 50 D HA 0.065 4.706 4.640 0.002 0.000 0.217 50 D C 0.123 176.402 176.300 -0.035 0.000 1.050 50 D CA -0.092 53.894 54.000 -0.024 0.000 0.856 50 D CB 0.171 40.969 40.800 -0.003 0.000 0.922 50 D HN 0.120 nan 8.370 nan 0.000 0.518 51 D N 0.526 120.884 120.400 -0.070 0.000 2.472 51 D HA -0.020 4.621 4.640 0.002 0.000 0.237 51 D C 0.205 176.488 176.300 -0.028 0.000 1.141 51 D CA 0.200 54.169 54.000 -0.051 0.000 0.875 51 D CB 1.391 42.115 40.800 -0.126 0.000 1.192 51 D HN -0.167 nan 8.370 nan 0.000 0.450 52 V N 3.433 123.368 119.914 0.035 0.000 2.389 52 V HA 0.150 4.271 4.120 0.002 0.000 0.264 52 V C 0.544 176.687 176.094 0.081 0.000 1.049 52 V CA -0.490 61.835 62.300 0.041 0.000 0.932 52 V CB 0.848 32.688 31.823 0.028 0.000 1.011 52 V HN 0.330 nan 8.190 nan 0.000 0.475 53 V N 4.002 123.939 119.914 0.038 0.000 2.732 53 V HA 0.703 4.824 4.120 0.002 0.000 0.310 53 V C -0.387 175.740 176.094 0.056 0.000 1.053 53 V CA -0.934 61.392 62.300 0.045 0.000 0.957 53 V CB 1.843 33.660 31.823 -0.009 0.000 1.018 53 V HN 0.534 nan 8.190 nan 0.000 0.452 54 I N 3.645 124.251 120.570 0.060 0.000 2.315 54 I HA 0.376 4.547 4.170 0.002 0.000 0.291 54 I C 0.933 177.047 176.117 -0.005 0.000 1.006 54 I CA 0.034 61.352 61.300 0.030 0.000 1.265 54 I CB 1.802 39.807 38.000 0.009 0.000 1.387 54 I HN 0.694 nan 8.210 nan 0.000 0.475 55 V N 3.007 122.923 119.914 0.004 0.000 3.660 55 V HA 0.750 4.871 4.120 0.002 0.000 0.276 55 V C 0.578 176.680 176.094 0.013 0.000 1.317 55 V CA 0.369 62.673 62.300 0.005 0.000 1.097 55 V CB -0.364 31.471 31.823 0.020 0.000 0.863 55 V HN 0.718 nan 8.190 nan 0.000 0.438 56 A N -0.252 122.573 122.820 0.008 0.000 2.577 56 A HA 0.926 5.247 4.320 0.002 0.000 0.297 56 A C -0.821 176.743 177.584 -0.034 0.000 1.060 56 A CA 0.076 52.126 52.037 0.023 0.000 0.697 56 A CB 1.312 20.406 19.000 0.157 0.000 1.281 56 A HN 1.665 nan 8.150 nan 0.000 0.402 57 A N 2.418 125.130 122.820 -0.180 0.000 2.456 57 A HA 0.796 5.117 4.320 0.002 0.000 0.288 57 A C -1.161 176.237 177.584 -0.310 0.000 1.042 57 A CA -0.397 51.550 52.037 -0.151 0.000 0.738 57 A CB 0.969 19.874 19.000 -0.157 0.000 1.266 57 A HN 0.944 nan 8.150 nan 0.000 0.407 58 H N 0.822 119.951 119.070 0.099 0.000 2.977 58 H HA 0.728 5.285 4.556 0.002 0.000 0.350 58 H C -0.404 174.947 175.328 0.037 0.000 1.238 58 H CA -0.431 55.659 56.048 0.070 0.000 1.124 58 H CB 2.361 32.156 29.762 0.055 0.000 1.866 58 H HN 0.949 nan 8.280 nan 0.000 0.550 59 R N -0.784 119.817 120.500 0.168 0.000 2.710 59 R HA 0.448 4.789 4.340 0.002 0.000 0.270 59 R C -0.752 175.591 176.300 0.072 0.000 1.021 59 R CA -0.842 55.307 56.100 0.082 0.000 0.889 59 R CB 1.247 31.567 30.300 0.034 0.000 1.243 59 R HN 0.626 nan 8.270 nan 0.000 0.464 60 T N -0.813 113.776 114.554 0.059 0.000 2.788 60 T HA 0.397 4.748 4.350 0.002 0.000 0.287 60 T C -2.148 172.616 174.700 0.107 0.000 1.007 60 T CA -1.545 60.613 62.100 0.096 0.000 1.005 60 T CB 0.760 69.675 68.868 0.078 0.000 1.012 60 T HN 0.390 nan 8.240 nan 0.000 0.530 61 P HA 0.234 nan 4.420 nan 0.000 0.269 61 P C -0.674 176.724 177.300 0.164 0.000 1.217 61 P CA -0.303 62.843 63.100 0.076 0.000 0.783 61 P CB 0.285 32.001 31.700 0.027 0.000 0.898 62 L N 1.487 122.729 121.223 0.032 0.000 2.317 62 L HA 0.516 4.857 4.340 0.002 0.000 0.281 62 L C -0.300 176.569 176.870 -0.001 0.000 1.024 62 L CA -0.535 54.345 54.840 0.068 0.000 0.810 62 L CB 1.369 43.429 42.059 0.002 0.000 1.240 62 L HN 0.364 nan 8.230 nan 0.000 0.427 63 C N 1.302 120.626 119.300 0.041 0.000 2.802 63 C HA 0.358 4.819 4.460 0.002 0.000 0.307 63 C C 0.017 175.004 174.990 -0.005 0.000 1.222 63 C CA -1.311 57.663 59.018 -0.073 0.000 1.580 63 C CB 2.356 29.911 27.740 -0.308 0.000 2.119 63 C HN 0.716 nan 8.230 nan 0.000 0.479 64 K N 1.714 122.097 120.400 -0.028 0.000 2.447 64 K HA 0.199 4.520 4.320 0.002 0.000 0.281 64 K C 0.242 176.848 176.600 0.011 0.000 1.031 64 K CA 0.261 56.546 56.287 -0.002 0.000 1.019 64 K CB 0.374 32.870 32.500 -0.007 0.000 0.918 64 K HN 0.665 nan 8.250 nan 0.000 0.476 65 S N 2.700 118.412 115.700 0.021 0.000 2.579 65 S HA 0.018 4.489 4.470 0.002 0.000 0.275 65 S C 0.739 175.347 174.600 0.014 0.000 1.345 65 S CA -0.312 57.903 58.200 0.024 0.000 1.031 65 S CB 0.661 63.872 63.200 0.019 0.000 0.892 65 S HN 0.738 nan 8.310 nan 0.000 0.529 66 K N 0.234 120.641 120.400 0.011 0.000 4.018 66 K HA -0.257 4.064 4.320 0.002 0.000 0.416 66 K C 1.162 177.761 176.600 -0.001 0.000 0.464 66 K CA 1.846 58.135 56.287 0.003 0.000 1.816 66 K CB -0.729 31.773 32.500 0.004 0.000 0.928 66 K HN 0.541 nan 8.250 nan 0.000 0.497 67 R N 0.392 120.890 120.500 -0.002 0.000 2.419 67 R HA 0.160 4.501 4.340 0.002 0.000 0.235 67 R C 1.130 177.418 176.300 -0.019 0.000 0.899 67 R CA 0.393 56.487 56.100 -0.009 0.000 1.048 67 R CB 1.121 31.416 30.300 -0.007 0.000 1.182 67 R HN 0.244 nan 8.270 nan 0.000 0.544 68 G N 0.096 108.882 108.800 -0.023 0.000 2.525 68 G HA2 -0.009 3.952 3.960 0.002 0.000 0.287 68 G HA3 -0.009 3.952 3.960 0.002 0.000 0.287 68 G C 0.311 175.162 174.900 -0.083 0.000 1.350 68 G CA -0.482 44.584 45.100 -0.058 0.000 1.039 68 G HN 0.016 nan 8.290 nan 0.000 0.513 69 N N -0.920 117.667 118.700 -0.189 0.000 2.550 69 N HA -0.008 4.733 4.740 0.002 0.000 0.186 69 N C 0.690 176.094 175.510 -0.176 0.000 1.110 69 N CA 0.501 53.407 53.050 -0.239 0.000 0.912 69 N CB -0.000 38.270 38.487 -0.361 0.000 0.968 69 N HN 0.300 nan 8.380 nan 0.000 0.448 70 F N 0.821 120.760 119.950 -0.017 0.000 2.639 70 F HA 0.208 4.736 4.527 0.002 0.000 0.302 70 F C 1.756 177.534 175.800 -0.038 0.000 1.097 70 F CA -0.582 57.405 58.000 -0.021 0.000 1.294 70 F CB -0.042 38.948 39.000 -0.017 0.000 1.027 70 F HN 0.039 nan 8.300 nan 0.000 0.550 71 K N -0.448 120.018 120.400 0.109 0.000 2.211 71 K HA -0.133 4.188 4.320 0.002 0.000 0.204 71 K C 0.005 176.603 176.600 -0.004 0.000 1.047 71 K CA 1.810 58.120 56.287 0.039 0.000 0.935 71 K CB -0.126 32.380 32.500 0.010 0.000 0.728 71 K HN 0.105 nan 8.250 nan 0.000 0.452 72 D N 1.229 121.635 120.400 0.011 0.000 2.501 72 D HA 0.080 4.721 4.640 0.002 0.000 0.226 72 D C -0.575 175.688 176.300 -0.061 0.000 1.198 72 D CA 0.094 54.066 54.000 -0.047 0.000 0.830 72 D CB 1.001 41.792 40.800 -0.014 0.000 1.014 72 D HN 0.091 nan 8.370 nan 0.000 0.496 73 T N 0.704 115.240 114.554 -0.030 0.000 2.779 73 T HA 0.253 4.604 4.350 0.002 0.000 0.280 73 T C 0.004 174.653 174.700 -0.085 0.000 0.987 73 T CA -0.470 61.622 62.100 -0.013 0.000 0.966 73 T CB 1.025 69.908 68.868 0.025 0.000 0.933 73 T HN -0.076 nan 8.240 nan 0.000 0.442 74 Y N 3.511 123.807 120.300 -0.006 0.000 2.457 74 Y HA 0.140 4.691 4.550 0.001 0.000 0.341 74 Y C -1.244 174.639 175.900 -0.029 0.000 1.240 74 Y CA -1.560 56.539 58.100 -0.001 0.000 1.437 74 Y CB 0.248 38.726 38.460 0.031 0.000 1.328 74 Y HN 0.516 nan 8.280 nan 0.000 0.588 75 P HA -0.193 nan 4.420 nan 0.000 0.215 75 P C 0.915 178.237 177.300 0.036 0.000 1.153 75 P CA 2.034 65.158 63.100 0.039 0.000 0.853 75 P CB 0.137 31.858 31.700 0.036 0.000 0.788 76 D N -0.931 119.525 120.400 0.093 0.000 2.218 76 D HA -0.180 4.461 4.640 0.002 0.000 0.204 76 D C 1.170 177.561 176.300 0.151 0.000 0.976 76 D CA 1.172 55.220 54.000 0.081 0.000 0.853 76 D CB -1.277 39.562 40.800 0.064 0.000 0.939 76 D HN 0.122 nan 8.370 nan 0.000 0.481 77 D N -0.401 120.088 120.400 0.150 0.000 2.347 77 D HA 0.071 4.712 4.640 0.002 0.000 0.215 77 D C 2.048 178.318 176.300 -0.051 0.000 0.976 77 D CA 0.137 54.187 54.000 0.084 0.000 0.884 77 D CB 0.243 41.090 40.800 0.078 0.000 0.915 77 D HN 0.312 nan 8.370 nan 0.000 0.526 78 L N -0.331 120.825 121.223 -0.112 0.000 2.202 78 L HA -0.003 4.338 4.340 0.002 0.000 0.205 78 L C 2.109 178.914 176.870 -0.108 0.000 1.083 78 L CA 0.272 54.979 54.840 -0.221 0.000 0.790 78 L CB -0.086 41.804 42.059 -0.281 0.000 0.942 78 L HN 0.039 nan 8.230 nan 0.000 0.452 79 L N 0.344 121.532 121.223 -0.058 0.000 2.095 79 L HA 0.030 4.371 4.340 0.002 0.000 0.204 79 L C 2.626 179.487 176.870 -0.015 0.000 1.080 79 L CA 1.812 56.625 54.840 -0.045 0.000 0.759 79 L CB -0.675 41.346 42.059 -0.063 0.000 0.914 79 L HN 0.111 nan 8.230 nan 0.000 0.439 80 A N 0.365 123.203 122.820 0.030 0.000 1.892 80 A HA -0.139 4.182 4.320 0.002 0.000 0.218 80 A C 0.049 177.678 177.584 0.074 0.000 1.188 80 A CA 2.084 54.171 52.037 0.084 0.000 0.631 80 A CB -2.122 17.009 19.000 0.218 0.000 0.822 80 A HN 0.441 nan 8.150 nan 0.000 0.447 81 P HA -0.134 nan 4.420 nan 0.000 0.216 81 P C 1.736 179.053 177.300 0.029 0.000 1.150 81 P CA 2.055 65.173 63.100 0.031 0.000 0.837 81 P CB -0.342 31.362 31.700 0.008 0.000 0.786 82 V N -3.754 116.176 119.914 0.027 0.000 2.591 82 V HA -0.121 4.000 4.120 0.002 0.000 0.249 82 V C 2.190 178.326 176.094 0.069 0.000 1.053 82 V CA 1.273 63.600 62.300 0.045 0.000 1.068 82 V CB -1.742 30.111 31.823 0.050 0.000 0.689 82 V HN -0.013 nan 8.190 nan 0.000 0.462 83 L N 0.145 121.407 121.223 0.066 0.000 2.017 83 L HA -0.108 4.233 4.340 0.002 0.000 0.208 83 L C 3.011 180.027 176.870 0.243 0.000 1.073 83 L CA 2.377 57.290 54.840 0.122 0.000 0.745 83 L CB -0.683 41.388 42.059 0.019 0.000 0.894 83 L HN 0.304 nan 8.230 nan 0.000 0.432 84 R N 0.472 121.085 120.500 0.188 0.000 2.091 84 R HA -0.186 4.155 4.340 0.002 0.000 0.238 84 R C 2.312 178.647 176.300 0.058 0.000 1.136 84 R CA 1.487 57.667 56.100 0.133 0.000 0.959 84 R CB -0.238 30.117 30.300 0.092 0.000 0.856 84 R HN 0.340 nan 8.270 nan 0.000 0.437 85 A N 1.103 123.939 122.820 0.028 0.000 1.933 85 A HA -0.118 4.203 4.320 0.002 0.000 0.218 85 A C 2.193 179.776 177.584 -0.002 0.000 1.175 85 A CA 1.184 53.193 52.037 -0.047 0.000 0.628 85 A CB -0.494 18.412 19.000 -0.157 0.000 0.814 85 A HN 0.356 nan 8.150 nan 0.000 0.444 86 L N -0.425 120.850 121.223 0.086 0.000 2.042 86 L HA -0.196 4.145 4.340 0.002 0.000 0.210 86 L C 2.408 179.326 176.870 0.080 0.000 1.076 86 L CA 0.889 55.807 54.840 0.131 0.000 0.749 86 L CB -0.544 41.609 42.059 0.158 0.000 0.893 86 L HN 0.318 nan 8.230 nan 0.000 0.432 87 I N -0.048 120.552 120.570 0.049 0.000 2.202 87 I HA -0.214 3.957 4.170 0.002 0.000 0.242 87 I C 2.472 178.570 176.117 -0.031 0.000 1.091 87 I CA 1.520 62.801 61.300 -0.032 0.000 1.368 87 I CB -1.017 36.892 38.000 -0.153 0.000 1.058 87 I HN 0.339 nan 8.210 nan 0.000 0.410 88 E N 0.728 120.913 120.200 -0.025 0.000 2.150 88 E HA -0.180 4.171 4.350 0.002 0.000 0.193 88 E C 1.985 178.577 176.600 -0.013 0.000 0.985 88 E CA 0.822 57.206 56.400 -0.027 0.000 0.814 88 E CB -0.025 29.658 29.700 -0.029 0.000 0.752 88 E HN 0.466 nan 8.360 nan 0.000 0.466 89 K N 0.110 120.510 120.400 0.000 0.000 2.366 89 K HA -0.035 4.286 4.320 0.002 0.000 0.198 89 K C 1.848 178.471 176.600 0.039 0.000 1.044 89 K CA 1.389 57.690 56.287 0.024 0.000 0.973 89 K CB 0.241 32.770 32.500 0.049 0.000 0.767 89 K HN 0.150 nan 8.250 nan 0.000 0.475 90 T N -2.567 112.005 114.554 0.030 0.000 3.044 90 T HA 0.093 4.444 4.350 0.002 0.000 0.260 90 T C 0.287 174.991 174.700 0.006 0.000 1.019 90 T CA -0.461 61.655 62.100 0.026 0.000 0.921 90 T CB 0.071 68.959 68.868 0.033 0.000 1.053 90 T HN 0.030 nan 8.240 nan 0.000 0.533 91 N N 0.865 119.561 118.700 -0.007 0.000 2.725 91 N HA -0.125 4.616 4.740 0.002 0.000 0.249 91 N C -0.512 174.981 175.510 -0.028 0.000 1.103 91 N CA 0.337 53.376 53.050 -0.019 0.000 0.707 91 N CB -1.567 36.913 38.487 -0.010 0.000 1.043 91 N HN 0.478 nan 8.380 nan 0.000 0.553 92 L N 1.222 122.424 121.223 -0.036 0.000 2.326 92 L HA 0.337 4.678 4.340 0.002 0.000 0.278 92 L C 0.591 177.411 176.870 -0.083 0.000 1.092 92 L CA -0.473 54.341 54.840 -0.044 0.000 0.810 92 L CB 0.849 42.890 42.059 -0.030 0.000 1.153 92 L HN 0.066 nan 8.230 nan 0.000 0.439 93 N N 6.659 125.316 118.700 -0.072 0.000 2.452 93 N HA 0.095 4.836 4.740 0.002 0.000 0.266 93 N C -1.870 173.557 175.510 -0.137 0.000 1.209 93 N CA -1.533 51.459 53.050 -0.096 0.000 0.929 93 N CB 1.123 39.574 38.487 -0.060 0.000 1.063 93 N HN 0.449 nan 8.380 nan 0.000 0.472 94 P HA -0.127 nan 4.420 nan 0.000 0.222 94 P C 1.181 178.397 177.300 -0.141 0.000 1.147 94 P CA 0.793 63.656 63.100 -0.394 0.000 0.790 94 P CB 0.264 31.424 31.700 -0.900 0.000 0.780 95 S N 0.033 115.680 115.700 -0.088 0.000 2.442 95 S HA -0.149 4.322 4.470 0.002 0.000 0.236 95 S C 1.688 176.282 174.600 -0.012 0.000 1.007 95 S CA 1.036 59.222 58.200 -0.024 0.000 0.965 95 S CB -0.792 62.396 63.200 -0.021 0.000 0.773 95 S HN 0.239 nan 8.310 nan 0.000 0.504 96 E N 0.300 120.488 120.200 -0.020 0.000 2.481 96 E HA 0.064 4.415 4.350 0.002 0.000 0.195 96 E C -0.128 176.469 176.600 -0.004 0.000 1.047 96 E CA -0.049 56.348 56.400 -0.006 0.000 0.867 96 E CB 0.276 29.973 29.700 -0.005 0.000 0.858 96 E HN 0.299 nan 8.360 nan 0.000 0.513 97 V N 1.261 121.179 119.914 0.006 0.000 2.508 97 V HA 0.052 4.173 4.120 0.002 0.000 0.281 97 V C 1.425 177.437 176.094 -0.137 0.000 1.041 97 V CA 0.451 62.742 62.300 -0.016 0.000 1.016 97 V CB 1.323 33.215 31.823 0.117 0.000 0.984 97 V HN 0.258 nan 8.190 nan 0.000 0.478 98 G N 3.187 111.786 108.800 -0.336 0.000 2.430 98 G HA2 0.027 3.988 3.960 0.002 0.000 0.216 98 G HA3 0.027 3.988 3.960 0.002 0.000 0.216 98 G C 0.187 174.640 174.900 -0.745 0.000 1.146 98 G CA 0.496 45.230 45.100 -0.610 0.000 0.793 98 G HN 0.675 nan 8.290 nan 0.000 0.537 99 D N -1.641 118.328 120.400 -0.717 0.000 2.685 99 D HA 0.331 4.972 4.640 0.002 0.000 0.236 99 D C -1.425 174.701 176.300 -0.290 0.000 1.233 99 D CA -0.622 53.121 54.000 -0.429 0.000 0.760 99 D CB 1.380 41.970 40.800 -0.350 0.000 1.410 99 D HN -0.065 nan 8.370 nan 0.000 0.439 100 I N 2.046 122.475 120.570 -0.236 0.000 2.382 100 I HA 0.380 4.551 4.170 0.002 0.000 0.286 100 I C -0.494 175.527 176.117 -0.160 0.000 1.002 100 I CA -0.940 60.226 61.300 -0.224 0.000 1.135 100 I CB 1.803 39.597 38.000 -0.342 0.000 1.288 100 I HN 0.058 nan 8.210 nan 0.000 0.448 101 V N 7.363 127.211 119.914 -0.110 0.000 2.357 101 V HA 0.370 4.491 4.120 0.002 0.000 0.284 101 V C -0.061 175.989 176.094 -0.074 0.000 1.018 101 V CA -0.670 61.586 62.300 -0.074 0.000 0.841 101 V CB 1.839 33.638 31.823 -0.040 0.000 0.991 101 V HN 0.388 nan 8.190 nan 0.000 0.437 102 V N 3.962 123.832 119.914 -0.073 0.000 2.350 102 V HA 0.577 4.698 4.120 0.002 0.000 0.285 102 V C 0.867 176.936 176.094 -0.041 0.000 1.014 102 V CA -0.509 61.753 62.300 -0.064 0.000 0.831 102 V CB 1.594 33.367 31.823 -0.082 0.000 1.000 102 V HN 0.931 nan 8.190 nan 0.000 0.433 103 G N 2.492 111.276 108.800 -0.025 0.000 2.354 103 G HA2 0.486 4.447 3.960 0.002 0.000 0.266 103 G HA3 0.486 4.447 3.960 0.002 0.000 0.266 103 G C -0.135 174.760 174.900 -0.008 0.000 1.242 103 G CA 0.122 45.217 45.100 -0.007 0.000 0.923 103 G HN 0.723 nan 8.290 nan 0.000 0.476 104 T N 0.800 115.348 114.554 -0.010 0.000 3.047 104 T HA 0.334 4.685 4.350 0.002 0.000 0.340 104 T C 0.420 175.113 174.700 -0.013 0.000 1.421 104 T CA -0.388 61.703 62.100 -0.015 0.000 1.090 104 T CB 1.714 70.565 68.868 -0.027 0.000 1.292 104 T HN 0.214 nan 8.240 nan 0.000 0.480 105 V N 4.207 124.112 119.914 -0.016 0.000 2.911 105 V HA 0.275 4.396 4.120 0.002 0.000 0.237 105 V C 1.985 178.068 176.094 -0.019 0.000 1.156 105 V CA 0.381 62.674 62.300 -0.012 0.000 1.180 105 V CB -0.117 31.701 31.823 -0.009 0.000 0.932 105 V HN 0.770 nan 8.190 nan 0.000 0.483 106 L N 0.267 121.475 121.223 -0.024 0.000 2.477 106 L HA 0.432 4.773 4.340 0.002 0.000 0.220 106 L C 1.260 178.113 176.870 -0.029 0.000 1.106 106 L CA 0.378 55.204 54.840 -0.024 0.000 0.851 106 L CB -0.136 41.911 42.059 -0.020 0.000 0.994 106 L HN 0.276 nan 8.230 nan 0.000 0.462 107 A N 0.262 123.065 122.820 -0.027 0.000 2.304 107 A HA 0.516 4.837 4.320 0.002 0.000 0.271 107 A C -2.177 175.386 177.584 -0.034 0.000 1.091 107 A CA -1.201 50.821 52.037 -0.026 0.000 0.812 107 A CB -0.410 18.579 19.000 -0.018 0.000 1.056 107 A HN -0.066 nan 8.150 nan 0.000 0.489 108 P HA 0.076 nan 4.420 nan 0.000 0.262 108 P C 1.173 178.452 177.300 -0.035 0.000 1.182 108 P CA 0.885 63.962 63.100 -0.039 0.000 0.761 108 P CB 0.531 32.213 31.700 -0.030 0.000 0.795 109 G N 2.041 110.817 108.800 -0.039 0.000 2.491 109 G HA2 -0.299 3.662 3.960 0.002 0.000 0.218 109 G HA3 -0.299 3.662 3.960 0.002 0.000 0.218 109 G C 1.780 176.661 174.900 -0.032 0.000 1.180 109 G CA 1.085 46.164 45.100 -0.036 0.000 0.774 109 G HN 0.538 nan 8.290 nan 0.000 0.562 110 S N -0.128 115.554 115.700 -0.030 0.000 2.355 110 S HA -0.177 4.294 4.470 0.002 0.000 0.222 110 S C 2.377 176.961 174.600 -0.026 0.000 1.031 110 S CA 1.889 60.073 58.200 -0.027 0.000 0.993 110 S CB -0.419 62.767 63.200 -0.023 0.000 0.859 110 S HN 0.594 nan 8.310 nan 0.000 0.453 111 Q N 0.261 120.047 119.800 -0.022 0.000 2.045 111 Q HA -0.242 4.099 4.340 0.002 0.000 0.206 111 Q C 2.294 178.280 176.000 -0.023 0.000 0.991 111 Q CA 1.922 57.715 55.803 -0.018 0.000 0.851 111 Q CB -0.279 28.454 28.738 -0.009 0.000 0.911 111 Q HN 0.379 nan 8.270 nan 0.000 0.418 112 R N 0.344 120.829 120.500 -0.026 0.000 2.092 112 R HA -0.021 4.320 4.340 0.002 0.000 0.231 112 R C 1.996 178.268 176.300 -0.047 0.000 1.119 112 R CA 1.703 57.785 56.100 -0.031 0.000 0.970 112 R CB -0.951 29.331 30.300 -0.029 0.000 0.864 112 R HN 0.397 nan 8.270 nan 0.000 0.440 113 A N -0.554 122.238 122.820 -0.048 0.000 1.972 113 A HA -0.098 4.223 4.320 0.002 0.000 0.219 113 A C 2.214 179.757 177.584 -0.069 0.000 1.169 113 A CA 1.836 53.837 52.037 -0.061 0.000 0.635 113 A CB -0.627 18.342 19.000 -0.052 0.000 0.810 113 A HN 0.422 nan 8.150 nan 0.000 0.446 114 S N -0.241 115.427 115.700 -0.053 0.000 2.368 114 S HA -0.159 4.312 4.470 0.002 0.000 0.224 114 S C 1.806 176.363 174.600 -0.072 0.000 1.029 114 S CA 1.514 59.684 58.200 -0.050 0.000 0.988 114 S CB -0.308 62.873 63.200 -0.031 0.000 0.838 114 S HN 0.724 nan 8.310 nan 0.000 0.462 115 E N 0.172 120.331 120.200 -0.068 0.000 2.160 115 E HA -0.152 4.199 4.350 0.002 0.000 0.195 115 E C 2.144 178.662 176.600 -0.137 0.000 0.991 115 E CA 1.239 57.587 56.400 -0.087 0.000 0.810 115 E CB -0.262 29.413 29.700 -0.042 0.000 0.742 115 E HN 0.479 nan 8.360 nan 0.000 0.466 116 C N 0.235 119.458 119.300 -0.129 0.000 2.440 116 C HA -0.037 4.424 4.460 0.002 0.000 0.278 116 C C 2.615 177.464 174.990 -0.235 0.000 1.295 116 C CA 0.475 59.392 59.018 -0.168 0.000 1.738 116 C CB -0.730 26.922 27.740 -0.146 0.000 1.987 116 C HN 0.362 nan 8.230 nan 0.000 0.492 117 R N 0.858 121.231 120.500 -0.212 0.000 2.073 117 R HA -0.066 4.275 4.340 0.002 0.000 0.234 117 R C 2.172 178.307 176.300 -0.275 0.000 1.134 117 R CA 1.768 57.706 56.100 -0.270 0.000 0.952 117 R CB -0.392 29.820 30.300 -0.147 0.000 0.850 117 R HN 0.466 nan 8.270 nan 0.000 0.433 118 M N -0.370 119.115 119.600 -0.191 0.000 2.080 118 M HA -0.146 4.335 4.480 0.002 0.000 0.260 118 M C 2.366 178.263 176.300 -0.672 0.000 1.068 118 M CA 1.938 57.057 55.300 -0.302 0.000 1.109 118 M CB -0.404 31.976 32.600 -0.367 0.000 1.342 118 M HN 0.366 nan 8.290 nan 0.000 0.405 119 A N 0.478 122.968 122.820 -0.551 0.000 1.917 119 A HA -0.145 4.176 4.320 0.002 0.000 0.219 119 A C 2.367 179.811 177.584 -0.233 0.000 1.182 119 A CA 2.155 53.957 52.037 -0.393 0.000 0.633 119 A CB -1.034 17.850 19.000 -0.194 0.000 0.819 119 A HN 0.535 nan 8.150 nan 0.000 0.448 120 A N -1.243 121.382 122.820 -0.325 0.000 1.902 120 A HA -0.008 4.313 4.320 0.002 0.000 0.217 120 A C 1.924 179.452 177.584 -0.093 0.000 1.181 120 A CA 1.622 53.436 52.037 -0.372 0.000 0.623 120 A CB -0.730 17.877 19.000 -0.655 0.000 0.818 120 A HN 0.449 nan 8.150 nan 0.000 0.443 121 F N -1.223 118.691 119.950 -0.061 0.000 2.134 121 F HA -0.139 4.389 4.527 0.001 0.000 0.299 121 F C 2.253 178.151 175.800 0.164 0.000 1.097 121 F CA 1.002 59.025 58.000 0.039 0.000 1.264 121 F CB -0.975 38.009 39.000 -0.027 0.000 1.001 121 F HN 0.283 nan 8.300 nan 0.000 0.479 122 Y N -0.126 120.302 120.300 0.213 0.000 2.207 122 Y HA -0.125 4.426 4.550 0.002 0.000 0.287 122 Y C 2.445 178.419 175.900 0.124 0.000 1.156 122 Y CA 0.460 58.635 58.100 0.125 0.000 1.182 122 Y CB -1.621 36.881 38.460 0.069 0.000 0.979 122 Y HN 0.030 nan 8.280 nan 0.000 0.521 123 A N -0.855 122.158 122.820 0.323 0.000 2.238 123 A HA 0.400 4.721 4.320 0.002 0.000 0.208 123 A C 2.012 179.752 177.584 0.260 0.000 1.177 123 A CA 0.915 53.125 52.037 0.289 0.000 0.804 123 A CB -0.925 18.279 19.000 0.341 0.000 0.823 123 A HN 0.608 nan 8.150 nan 0.000 0.482 124 G N -2.002 106.950 108.800 0.253 0.000 2.141 124 G HA2 -0.230 3.731 3.960 0.002 0.000 0.231 124 G HA3 -0.230 3.731 3.960 0.002 0.000 0.231 124 G C -0.038 174.894 174.900 0.053 0.000 0.984 124 G CA -0.080 45.094 45.100 0.122 0.000 0.660 124 G HN 0.318 nan 8.290 nan 0.000 0.525 125 F N 2.284 122.249 119.950 0.024 0.000 2.399 125 F HA 0.484 5.012 4.527 0.002 0.000 0.342 125 F C -0.626 175.189 175.800 0.025 0.000 1.106 125 F CA -1.610 56.370 58.000 -0.033 0.000 1.196 125 F CB 1.056 39.969 39.000 -0.145 0.000 1.163 125 F HN -0.059 nan 8.300 nan 0.000 0.547 126 P HA 0.066 nan 4.420 nan 0.000 0.276 126 P C -0.062 177.355 177.300 0.195 0.000 1.261 126 P CA -0.376 62.837 63.100 0.189 0.000 0.800 126 P CB 0.690 32.447 31.700 0.095 0.000 1.066 127 E N -0.499 119.884 120.200 0.305 0.000 2.333 127 E HA -0.150 4.201 4.350 0.002 0.000 0.198 127 E C 1.076 177.732 176.600 0.093 0.000 1.007 127 E CA 1.621 58.201 56.400 0.300 0.000 0.845 127 E CB -0.991 28.889 29.700 0.300 0.000 0.766 127 E HN 0.483 nan 8.360 nan 0.000 0.507 128 T N -1.014 113.578 114.554 0.063 0.000 3.055 128 T HA 0.062 4.413 4.350 0.002 0.000 0.265 128 T C 0.927 175.619 174.700 -0.014 0.000 1.111 128 T CA 0.120 62.233 62.100 0.022 0.000 1.118 128 T CB -0.095 68.786 68.868 0.022 0.000 0.909 128 T HN -0.014 nan 8.240 nan 0.000 0.501 129 V N 2.690 122.589 119.914 -0.026 0.000 2.408 129 V HA 0.623 4.744 4.120 0.002 0.000 0.267 129 V C 0.922 176.931 176.094 -0.143 0.000 1.047 129 V CA -1.178 61.084 62.300 -0.062 0.000 0.937 129 V CB -0.160 31.677 31.823 0.024 0.000 0.999 129 V HN 0.679 nan 8.190 nan 0.000 0.472 130 A N 5.685 128.423 122.820 -0.137 0.000 2.346 130 A HA 0.682 5.003 4.320 0.002 0.000 0.252 130 A C -0.247 177.223 177.584 -0.189 0.000 1.089 130 A CA -0.178 51.773 52.037 -0.143 0.000 0.797 130 A CB 0.612 19.551 19.000 -0.101 0.000 1.047 130 A HN 0.729 nan 8.150 nan 0.000 0.494 131 V N 1.000 120.811 119.914 -0.172 0.000 2.971 131 V HA 0.759 4.880 4.120 0.002 0.000 0.309 131 V C -0.252 175.768 176.094 -0.124 0.000 1.130 131 V CA -0.678 61.511 62.300 -0.184 0.000 0.964 131 V CB 1.980 33.661 31.823 -0.238 0.000 1.029 131 V HN 1.266 nan 8.190 nan 0.000 0.427 132 R N 0.621 121.056 120.500 -0.108 0.000 2.752 132 R HA 0.857 5.199 4.340 0.002 0.000 0.271 132 R C -1.019 175.239 176.300 -0.069 0.000 1.026 132 R CA -0.676 55.380 56.100 -0.073 0.000 0.901 132 R CB 2.022 32.295 30.300 -0.045 0.000 1.243 132 R HN 0.705 nan 8.270 nan 0.000 0.463 133 T N -1.432 113.091 114.554 -0.052 0.000 2.932 133 T HA 0.722 5.073 4.350 0.002 0.000 0.289 133 T C -0.033 174.650 174.700 -0.028 0.000 1.039 133 T CA -0.486 61.587 62.100 -0.044 0.000 1.024 133 T CB 1.765 70.607 68.868 -0.044 0.000 1.090 133 T HN 0.884 nan 8.240 nan 0.000 0.496 134 V N -0.531 119.370 119.914 -0.022 0.000 2.962 134 V HA 0.809 4.930 4.120 0.002 0.000 0.313 134 V C -1.226 174.868 176.094 0.001 0.000 1.099 134 V CA -1.000 61.294 62.300 -0.009 0.000 0.971 134 V CB 2.049 33.865 31.823 -0.010 0.000 1.028 134 V HN 1.024 nan 8.190 nan 0.000 0.430 135 N N 2.411 121.118 118.700 0.012 0.000 2.549 135 N HA 0.422 5.163 4.740 0.002 0.000 0.281 135 N C -0.893 174.641 175.510 0.041 0.000 1.084 135 N CA -0.368 52.695 53.050 0.021 0.000 0.862 135 N CB 2.117 40.610 38.487 0.009 0.000 1.333 135 N HN 0.939 nan 8.380 nan 0.000 0.523 136 R N 3.455 123.992 120.500 0.061 0.000 3.026 136 R HA 0.131 4.472 4.340 0.002 0.000 0.317 136 R C 0.062 176.416 176.300 0.090 0.000 1.278 136 R CA -0.168 55.981 56.100 0.083 0.000 1.407 136 R CB -0.122 30.247 30.300 0.115 0.000 1.368 136 R HN 0.644 nan 8.270 nan 0.000 0.612 137 Q N -0.896 118.948 119.800 0.073 0.000 1.795 137 Q HA -0.370 3.971 4.340 0.002 0.000 0.404 137 Q C 1.181 177.240 176.000 0.098 0.000 0.847 137 Q CA 1.959 57.809 55.803 0.079 0.000 0.799 137 Q CB -1.439 27.354 28.738 0.091 0.000 3.822 137 Q HN 0.566 nan 8.270 nan 0.000 0.742 138 C N 1.097 120.477 119.300 0.133 0.000 2.419 138 C HA -0.091 4.370 4.460 0.002 0.000 0.283 138 C C 2.747 177.852 174.990 0.192 0.000 1.373 138 C CA 1.326 60.462 59.018 0.197 0.000 1.781 138 C CB -1.426 26.481 27.740 0.279 0.000 1.886 138 C HN 0.726 nan 8.230 nan 0.000 0.520 139 S N -0.255 115.541 115.700 0.160 0.000 2.593 139 S HA -0.007 4.464 4.470 0.002 0.000 0.217 139 S C 1.452 176.143 174.600 0.153 0.000 0.966 139 S CA 0.845 59.149 58.200 0.173 0.000 0.914 139 S CB -0.326 62.993 63.200 0.199 0.000 0.776 139 S HN 0.547 nan 8.310 nan 0.000 0.523 140 S N 1.975 117.744 115.700 0.114 0.000 2.374 140 S HA -0.052 4.419 4.470 0.002 0.000 0.227 140 S C 2.058 176.692 174.600 0.058 0.000 1.037 140 S CA 1.485 59.730 58.200 0.075 0.000 1.024 140 S CB -1.057 62.173 63.200 0.049 0.000 0.861 140 S HN 0.788 nan 8.310 nan 0.000 0.456 141 G N 1.024 109.867 108.800 0.071 0.000 2.422 141 G HA2 -0.114 3.847 3.960 0.002 0.000 0.218 141 G HA3 -0.114 3.847 3.960 0.002 0.000 0.218 141 G C 1.365 176.304 174.900 0.065 0.000 1.140 141 G CA 0.675 45.808 45.100 0.056 0.000 0.775 141 G HN 0.425 nan 8.290 nan 0.000 0.545 142 L N 0.199 121.488 121.223 0.111 0.000 2.095 142 L HA 0.116 4.457 4.340 0.002 0.000 0.204 142 L C 2.741 179.617 176.870 0.010 0.000 1.080 142 L CA 2.010 56.936 54.840 0.144 0.000 0.759 142 L CB -0.570 41.650 42.059 0.269 0.000 0.914 142 L HN 0.270 nan 8.230 nan 0.000 0.439 143 Q N 0.069 119.873 119.800 0.007 0.000 2.112 143 Q HA -0.210 4.131 4.340 0.002 0.000 0.206 143 Q C 2.147 178.031 176.000 -0.192 0.000 0.987 143 Q CA 2.316 58.023 55.803 -0.159 0.000 0.858 143 Q CB -0.492 28.251 28.738 0.009 0.000 0.905 143 Q HN 0.601 nan 8.270 nan 0.000 0.420 144 A N -0.718 122.050 122.820 -0.086 0.000 1.908 144 A HA -0.155 4.166 4.320 0.002 0.000 0.218 144 A C 2.288 179.808 177.584 -0.107 0.000 1.181 144 A CA 1.731 53.720 52.037 -0.080 0.000 0.627 144 A CB -0.897 18.078 19.000 -0.041 0.000 0.818 144 A HN 0.285 nan 8.150 nan 0.000 0.445 145 V N -0.188 119.674 119.914 -0.085 0.000 2.343 145 V HA -0.253 3.868 4.120 0.002 0.000 0.247 145 V C 3.053 179.003 176.094 -0.239 0.000 1.051 145 V CA 1.976 64.231 62.300 -0.074 0.000 1.036 145 V CB -1.245 30.621 31.823 0.072 0.000 0.654 145 V HN 0.624 nan 8.190 nan 0.000 0.451 146 A N -0.156 122.438 122.820 -0.378 0.000 1.933 146 A HA -0.242 4.079 4.320 0.002 0.000 0.218 146 A C 1.975 179.258 177.584 -0.501 0.000 1.175 146 A CA 1.948 53.606 52.037 -0.631 0.000 0.628 146 A CB -0.596 17.673 19.000 -1.219 0.000 0.814 146 A HN 0.545 nan 8.150 nan 0.000 0.444 147 D N -0.226 119.965 120.400 -0.349 0.000 2.117 147 D HA -0.103 4.538 4.640 0.002 0.000 0.197 147 D C 2.052 178.241 176.300 -0.185 0.000 0.987 147 D CA 1.421 55.289 54.000 -0.220 0.000 0.829 147 D CB -0.410 40.315 40.800 -0.125 0.000 0.961 147 D HN 0.239 nan 8.370 nan 0.000 0.460 148 V N 1.381 121.203 119.914 -0.154 0.000 2.358 148 V HA -0.200 3.921 4.120 0.002 0.000 0.246 148 V C 2.544 178.512 176.094 -0.210 0.000 1.047 148 V CA 1.683 63.944 62.300 -0.064 0.000 1.035 148 V CB -0.782 31.041 31.823 0.000 0.000 0.658 148 V HN 0.173 nan 8.190 nan 0.000 0.452 149 A N 0.138 122.722 122.820 -0.394 0.000 1.908 149 A HA -0.163 4.158 4.320 0.002 0.000 0.218 149 A C 2.429 179.744 177.584 -0.449 0.000 1.181 149 A CA 2.246 53.950 52.037 -0.555 0.000 0.627 149 A CB -0.828 17.381 19.000 -1.318 0.000 0.818 149 A HN 0.574 nan 8.150 nan 0.000 0.445 150 A N -0.243 122.321 122.820 -0.427 0.000 1.902 150 A HA 0.159 4.480 4.320 0.002 0.000 0.217 150 A C 2.505 179.814 177.584 -0.457 0.000 1.181 150 A CA 2.122 53.948 52.037 -0.351 0.000 0.623 150 A CB -0.999 17.832 19.000 -0.282 0.000 0.818 150 A HN 1.082 nan 8.150 nan 0.000 0.443 151 A N -0.181 122.340 122.820 -0.499 0.000 1.930 151 A HA -0.047 4.274 4.320 0.002 0.000 0.217 151 A C 2.117 179.256 177.584 -0.741 0.000 1.175 151 A CA 1.474 53.061 52.037 -0.749 0.000 0.627 151 A CB -0.559 18.066 19.000 -0.625 0.000 0.815 151 A HN 0.501 nan 8.150 nan 0.000 0.443 152 I N -0.580 119.670 120.570 -0.533 0.000 2.202 152 I HA -0.256 3.915 4.170 0.002 0.000 0.242 152 I C 2.421 178.385 176.117 -0.256 0.000 1.091 152 I CA 1.541 62.635 61.300 -0.343 0.000 1.368 152 I CB -0.288 37.610 38.000 -0.171 0.000 1.058 152 I HN 0.259 nan 8.210 nan 0.000 0.410 153 K N 0.901 121.153 120.400 -0.247 0.000 2.103 153 K HA -0.142 4.180 4.320 0.002 0.000 0.207 153 K C 1.987 178.465 176.600 -0.203 0.000 1.048 153 K CA 1.534 57.715 56.287 -0.177 0.000 0.930 153 K CB -0.238 32.176 32.500 -0.143 0.000 0.716 153 K HN 0.324 nan 8.250 nan 0.000 0.444 154 A N 0.245 122.859 122.820 -0.343 0.000 2.208 154 A HA 0.163 4.484 4.320 0.002 0.000 0.209 154 A C 1.361 178.826 177.584 -0.199 0.000 1.161 154 A CA 0.828 52.644 52.037 -0.367 0.000 0.782 154 A CB -0.304 18.234 19.000 -0.771 0.000 0.816 154 A HN 0.417 nan 8.150 nan 0.000 0.477 155 G N -1.873 106.832 108.800 -0.157 0.000 2.137 155 G HA2 -0.265 3.696 3.960 0.002 0.000 0.237 155 G HA3 -0.265 3.696 3.960 0.002 0.000 0.237 155 G C 0.442 175.426 174.900 0.139 0.000 1.002 155 G CA 0.415 45.510 45.100 -0.009 0.000 0.702 155 G HN 0.291 nan 8.290 nan 0.000 0.515 156 F N -0.226 119.583 119.950 -0.234 0.000 2.206 156 F HA 0.284 4.812 4.527 0.002 0.000 0.298 156 F C 1.460 177.204 175.800 -0.095 0.000 1.090 156 F CA 0.856 58.730 58.000 -0.211 0.000 1.323 156 F CB -0.551 38.246 39.000 -0.339 0.000 1.028 156 F HN 0.594 nan 8.300 nan 0.000 0.492 157 Y N -4.293 116.109 120.300 0.170 0.000 2.779 157 Y HA 0.415 4.966 4.550 0.001 0.000 0.340 157 Y C -0.105 175.820 175.900 0.042 0.000 1.252 157 Y CA -1.790 56.358 58.100 0.080 0.000 1.072 157 Y CB -0.074 38.425 38.460 0.065 0.000 1.343 157 Y HN -0.311 nan 8.280 nan 0.000 0.450 158 D N 0.616 121.186 120.400 0.283 0.000 2.392 158 D HA 0.307 4.948 4.640 0.002 0.000 0.206 158 D C -0.150 176.255 176.300 0.176 0.000 1.046 158 D CA 0.984 55.077 54.000 0.155 0.000 0.865 158 D CB 0.960 41.815 40.800 0.092 0.000 0.969 158 D HN 0.495 nan 8.370 nan 0.000 0.509 159 I N 0.031 120.750 120.570 0.249 0.000 2.569 159 I HA 0.570 4.741 4.170 0.002 0.000 0.290 159 I C -0.022 176.162 176.117 0.111 0.000 1.088 159 I CA -0.833 60.555 61.300 0.147 0.000 1.047 159 I CB 2.631 40.671 38.000 0.066 0.000 1.237 159 I HN -0.186 nan 8.210 nan 0.000 0.421 160 G N 5.525 114.387 108.800 0.104 0.000 2.690 160 G HA2 0.776 4.737 3.960 0.002 0.000 0.291 160 G HA3 0.776 4.737 3.960 0.002 0.000 0.291 160 G C -1.575 173.332 174.900 0.012 0.000 1.403 160 G CA -0.521 44.580 45.100 0.002 0.000 0.864 160 G HN 0.429 nan 8.290 nan 0.000 0.480 161 I N 0.973 121.521 120.570 -0.037 0.000 2.389 161 I HA 0.497 4.668 4.170 0.002 0.000 0.288 161 I C 0.556 176.649 176.117 -0.040 0.000 0.999 161 I CA -0.710 60.575 61.300 -0.026 0.000 1.129 161 I CB 2.128 40.099 38.000 -0.049 0.000 1.288 161 I HN 0.562 nan 8.210 nan 0.000 0.444 162 G N 4.827 113.615 108.800 -0.020 0.000 2.370 162 G HA2 0.752 4.713 3.960 0.002 0.000 0.317 162 G HA3 0.752 4.713 3.960 0.002 0.000 0.317 162 G C -0.709 174.179 174.900 -0.020 0.000 1.162 162 G CA -0.231 44.852 45.100 -0.028 0.000 0.922 162 G HN 0.734 nan 8.290 nan 0.000 0.454 163 A N 1.351 124.152 122.820 -0.032 0.000 2.486 163 A HA 1.043 5.364 4.320 0.002 0.000 0.289 163 A C -0.030 177.544 177.584 -0.018 0.000 1.176 163 A CA -0.351 51.671 52.037 -0.025 0.000 0.757 163 A CB 1.924 20.894 19.000 -0.049 0.000 1.337 163 A HN 1.703 nan 8.150 nan 0.000 0.423 164 G N -1.090 107.704 108.800 -0.010 0.000 2.706 164 G HA2 0.678 4.639 3.960 0.002 0.000 0.297 164 G HA3 0.678 4.639 3.960 0.002 0.000 0.297 164 G C -2.046 172.847 174.900 -0.012 0.000 1.403 164 G CA -0.357 44.742 45.100 -0.002 0.000 0.954 164 G HN 1.553 nan 8.290 nan 0.000 0.500 165 L N 0.312 121.525 121.223 -0.017 0.000 2.526 165 L HA 0.925 5.266 4.340 0.002 0.000 0.263 165 L C -1.371 175.483 176.870 -0.026 0.000 0.943 165 L CA -0.684 54.139 54.840 -0.028 0.000 0.859 165 L CB 2.458 44.493 42.059 -0.041 0.000 1.313 165 L HN 0.607 nan 8.230 nan 0.000 0.406 166 E N 1.656 121.840 120.200 -0.028 0.000 2.335 166 E HA 0.596 4.947 4.350 0.002 0.000 0.280 166 E C -1.837 174.748 176.600 -0.025 0.000 0.918 166 E CA -0.223 56.159 56.400 -0.030 0.000 0.765 166 E CB 2.124 31.798 29.700 -0.043 0.000 1.218 166 E HN 0.473 nan 8.360 nan 0.000 0.425 167 S N 4.811 120.498 115.700 -0.022 0.000 2.577 167 S HA 0.292 4.763 4.470 0.002 0.000 0.294 167 S C 0.546 175.139 174.600 -0.012 0.000 1.161 167 S CA -0.407 57.785 58.200 -0.013 0.000 1.143 167 S CB 0.136 63.324 63.200 -0.019 0.000 0.991 167 S HN 0.702 nan 8.310 nan 0.000 0.475 168 M N 2.391 121.986 119.600 -0.009 0.000 2.557 168 M HA -0.020 4.461 4.480 0.002 0.000 0.259 168 M C 1.915 178.214 176.300 -0.001 0.000 1.086 168 M CA 0.798 56.092 55.300 -0.011 0.000 1.096 168 M CB -0.471 32.117 32.600 -0.019 0.000 1.424 168 M HN 0.535 nan 8.290 nan 0.000 0.488 169 T N 0.321 114.876 114.554 0.003 0.000 2.708 169 T HA -0.115 4.236 4.350 0.002 0.000 0.266 169 T C 1.840 176.531 174.700 -0.015 0.000 1.037 169 T CA 1.983 64.081 62.100 -0.003 0.000 1.146 169 T CB -0.215 68.652 68.868 -0.002 0.000 0.865 169 T HN 0.404 nan 8.240 nan 0.000 0.435 170 T N 1.784 116.326 114.554 -0.020 0.000 2.851 170 T HA 0.055 4.406 4.350 0.002 0.000 0.262 170 T C 0.621 175.315 174.700 -0.010 0.000 1.043 170 T CA 0.648 62.734 62.100 -0.024 0.000 1.140 170 T CB -0.139 68.715 68.868 -0.023 0.000 0.872 170 T HN 0.369 nan 8.240 nan 0.000 0.446 171 N N 2.333 121.028 118.700 -0.008 0.000 2.479 171 N HA 0.342 5.083 4.740 0.002 0.000 0.261 171 N C -2.921 172.589 175.510 0.000 0.000 0.979 171 N CA -1.444 51.603 53.050 -0.005 0.000 0.930 171 N CB 1.808 40.289 38.487 -0.010 0.000 1.172 171 N HN 0.175 nan 8.380 nan 0.000 0.499 172 P HA 0.119 nan 4.420 nan 0.000 0.274 172 P C -0.737 176.579 177.300 0.027 0.000 1.231 172 P CA -0.199 62.913 63.100 0.020 0.000 0.790 172 P CB 0.864 32.579 31.700 0.025 0.000 0.951 173 M N 1.705 121.332 119.600 0.045 0.000 2.261 173 M HA 0.536 5.017 4.480 0.002 0.000 0.349 173 M C -0.115 176.240 176.300 0.092 0.000 1.305 173 M CA -0.093 55.246 55.300 0.065 0.000 1.240 173 M CB 0.403 33.050 32.600 0.079 0.000 1.394 173 M HN 0.384 nan 8.290 nan 0.000 0.438 174 A N 3.347 126.222 122.820 0.092 0.000 2.540 174 A HA 0.452 4.773 4.320 0.002 0.000 0.297 174 A C -1.739 175.938 177.584 0.155 0.000 1.056 174 A CA -0.657 51.458 52.037 0.131 0.000 0.700 174 A CB 1.254 20.311 19.000 0.096 0.000 1.280 174 A HN 0.865 nan 8.150 nan 0.000 0.398 175 W N 2.472 123.790 121.300 0.029 0.000 2.216 175 W HA 0.332 4.993 4.660 0.001 0.000 0.326 175 W C -0.554 175.978 176.519 0.021 0.000 1.319 175 W CA 0.611 57.970 57.345 0.024 0.000 1.213 175 W CB 0.737 30.212 29.460 0.026 0.000 1.171 175 W HN 0.760 nan 8.180 nan 0.000 0.557 176 E N 2.882 122.982 120.200 -0.166 0.000 2.166 176 E HA 0.478 4.830 4.350 0.002 0.000 0.275 176 E C 0.413 177.030 176.600 0.029 0.000 0.941 176 E CA -0.020 56.355 56.400 -0.042 0.000 0.784 176 E CB 1.446 31.080 29.700 -0.109 0.000 1.115 176 E HN 0.721 nan 8.360 nan 0.000 0.399 177 G N 2.352 111.232 108.800 0.133 0.000 2.693 177 G HA2 -0.253 3.708 3.960 0.002 0.000 0.226 177 G HA3 -0.253 3.708 3.960 0.002 0.000 0.226 177 G C -0.047 175.019 174.900 0.276 0.000 1.354 177 G CA -0.319 44.871 45.100 0.151 0.000 0.873 177 G HN 0.690 nan 8.290 nan 0.000 0.562 178 S N -1.538 114.294 115.700 0.220 0.000 2.669 178 S HA 0.711 5.183 4.470 0.002 0.000 0.270 178 S C 0.129 174.902 174.600 0.288 0.000 1.225 178 S CA -0.138 58.180 58.200 0.197 0.000 0.991 178 S CB 1.958 65.225 63.200 0.111 0.000 0.987 178 S HN 1.562 nan 8.310 nan 0.000 0.552 179 V N 2.453 122.434 119.914 0.112 0.000 2.472 179 V HA 0.304 4.425 4.120 0.002 0.000 0.290 179 V C 0.476 176.606 176.094 0.061 0.000 1.037 179 V CA -0.986 61.341 62.300 0.046 0.000 0.908 179 V CB 1.158 32.844 31.823 -0.228 0.000 0.985 179 V HN 0.971 nan 8.190 nan 0.000 0.454 180 N N 6.550 125.308 118.700 0.096 0.000 2.374 180 N HA 0.019 4.760 4.740 0.002 0.000 0.269 180 N C -1.599 173.936 175.510 0.042 0.000 1.310 180 N CA -1.100 51.994 53.050 0.072 0.000 0.877 180 N CB 1.280 39.816 38.487 0.082 0.000 1.096 180 N HN 0.319 nan 8.380 nan 0.000 0.484 181 P HA -0.066 nan 4.420 nan 0.000 0.221 181 P C 0.653 177.976 177.300 0.039 0.000 1.145 181 P CA 0.966 64.081 63.100 0.025 0.000 0.795 181 P CB 0.092 31.806 31.700 0.024 0.000 0.775 182 A N -0.407 122.448 122.820 0.059 0.000 2.178 182 A HA -0.123 4.198 4.320 0.002 0.000 0.218 182 A C 2.228 179.892 177.584 0.133 0.000 1.157 182 A CA 1.026 53.117 52.037 0.090 0.000 0.689 182 A CB -1.656 17.403 19.000 0.099 0.000 0.787 182 A HN 0.158 nan 8.150 nan 0.000 0.465 183 V N 1.196 121.169 119.914 0.099 0.000 2.828 183 V HA -0.289 3.832 4.120 0.002 0.000 0.260 183 V C 2.453 178.612 176.094 0.109 0.000 1.101 183 V CA 2.465 64.833 62.300 0.113 0.000 1.123 183 V CB -0.694 31.153 31.823 0.039 0.000 0.704 183 V HN 0.862 nan 8.190 nan 0.000 0.493 184 K N -0.297 120.140 120.400 0.060 0.000 2.281 184 K HA -0.207 4.114 4.320 0.002 0.000 0.203 184 K C 1.850 178.445 176.600 -0.009 0.000 1.046 184 K CA 1.664 57.961 56.287 0.018 0.000 0.938 184 K CB -0.354 32.146 32.500 0.001 0.000 0.737 184 K HN 0.393 nan 8.250 nan 0.000 0.458 185 K N -0.000 120.403 120.400 0.005 0.000 2.426 185 K HA 0.089 4.410 4.320 0.002 0.000 0.193 185 K C -0.513 175.783 176.600 -0.507 0.000 1.028 185 K CA 0.286 56.443 56.287 -0.218 0.000 1.047 185 K CB 0.201 32.557 32.500 -0.240 0.000 0.821 185 K HN 0.075 nan 8.250 nan 0.000 0.513 186 F N -0.272 119.674 119.950 -0.007 0.000 2.646 186 F HA 0.282 4.810 4.527 0.002 0.000 0.364 186 F C 0.872 176.665 175.800 -0.010 0.000 1.137 186 F CA -0.801 57.196 58.000 -0.005 0.000 1.085 186 F CB 1.349 40.350 39.000 0.002 0.000 1.331 186 F HN -0.154 nan 8.300 nan 0.000 0.472 187 A N 2.014 124.881 122.820 0.079 0.000 1.940 187 A HA -0.197 4.124 4.320 0.002 0.000 0.219 187 A C 2.065 179.686 177.584 0.061 0.000 1.176 187 A CA 1.694 53.758 52.037 0.044 0.000 0.631 187 A CB -0.282 18.723 19.000 0.007 0.000 0.814 187 A HN 0.768 nan 8.150 nan 0.000 0.446 188 Q N -0.949 118.907 119.800 0.094 0.000 2.172 188 Q HA -0.037 4.304 4.340 0.002 0.000 0.200 188 Q C 2.421 178.461 176.000 0.066 0.000 0.964 188 Q CA 1.084 56.930 55.803 0.071 0.000 0.855 188 Q CB -0.318 28.465 28.738 0.076 0.000 0.918 188 Q HN 0.700 nan 8.270 nan 0.000 0.444 189 A N 1.299 124.178 122.820 0.098 0.000 1.898 189 A HA -0.230 4.091 4.320 0.002 0.000 0.216 189 A C 2.008 179.614 177.584 0.037 0.000 1.181 189 A CA 1.281 53.357 52.037 0.064 0.000 0.620 189 A CB -0.400 18.644 19.000 0.074 0.000 0.819 189 A HN 0.323 nan 8.150 nan 0.000 0.442 190 Q N -0.234 119.590 119.800 0.039 0.000 2.084 190 Q HA -0.164 4.177 4.340 0.002 0.000 0.202 190 Q C 1.595 177.580 176.000 -0.024 0.000 0.978 190 Q CA 1.428 57.227 55.803 -0.008 0.000 0.844 190 Q CB -0.240 28.495 28.738 -0.005 0.000 0.898 190 Q HN 0.582 nan 8.270 nan 0.000 0.426 191 N N 0.061 118.758 118.700 -0.004 0.000 2.453 191 N HA -0.095 4.646 4.740 0.002 0.000 0.183 191 N C 1.347 176.854 175.510 -0.005 0.000 1.041 191 N CA 0.685 53.729 53.050 -0.011 0.000 0.900 191 N CB -0.295 38.190 38.487 -0.003 0.000 0.961 191 N HN 0.286 nan 8.380 nan 0.000 0.443 192 C N 0.213 119.518 119.300 0.009 0.000 2.422 192 C HA 0.042 4.503 4.460 0.002 0.000 0.286 192 C C 2.268 177.269 174.990 0.018 0.000 1.412 192 C CA 0.175 59.211 59.018 0.030 0.000 1.786 192 C CB -1.237 26.537 27.740 0.057 0.000 1.835 192 C HN 0.409 nan 8.230 nan 0.000 0.533 193 L N -0.143 121.053 121.223 -0.045 0.000 2.592 193 L HA 0.175 4.516 4.340 0.002 0.000 0.227 193 L C 0.680 177.513 176.870 -0.061 0.000 1.127 193 L CA 0.018 54.794 54.840 -0.107 0.000 0.884 193 L CB -0.330 41.585 42.059 -0.241 0.000 1.065 193 L HN 0.274 nan 8.230 nan 0.000 0.457 194 L N 1.511 122.711 121.223 -0.038 0.000 2.525 194 L HA 0.072 4.413 4.340 0.002 0.000 0.278 194 L C -1.795 175.061 176.870 -0.024 0.000 1.218 194 L CA -1.593 53.224 54.840 -0.039 0.000 0.878 194 L CB -0.274 41.755 42.059 -0.051 0.000 1.127 194 L HN -0.149 nan 8.230 nan 0.000 0.492 195 P HA 0.012 nan 4.420 nan 0.000 0.266 195 P C 0.706 177.927 177.300 -0.133 0.000 1.195 195 P CA -0.214 62.871 63.100 -0.025 0.000 0.768 195 P CB 0.501 32.209 31.700 0.013 0.000 0.838 196 M N 1.938 121.500 119.600 -0.062 0.000 2.144 196 M HA -0.111 4.370 4.480 0.002 0.000 0.260 196 M C 2.095 178.119 176.300 -0.459 0.000 1.067 196 M CA 2.183 57.455 55.300 -0.046 0.000 1.095 196 M CB -1.911 30.843 32.600 0.257 0.000 1.365 196 M HN 0.581 nan 8.290 nan 0.000 0.406 197 G N -0.595 107.684 108.800 -0.869 0.000 2.422 197 G HA2 -0.049 3.912 3.960 0.002 0.000 0.218 197 G HA3 -0.049 3.912 3.960 0.002 0.000 0.218 197 G C 1.648 175.826 174.900 -1.204 0.000 1.140 197 G CA 0.626 44.610 45.100 -1.861 0.000 0.775 197 G HN 0.361 nan 8.290 nan 0.000 0.545 198 V N 1.650 121.129 119.914 -0.724 0.000 2.427 198 V HA -0.171 3.950 4.120 0.002 0.000 0.248 198 V C 3.325 179.234 176.094 -0.309 0.000 1.051 198 V CA 2.329 64.423 62.300 -0.343 0.000 1.048 198 V CB -0.781 30.942 31.823 -0.167 0.000 0.666 198 V HN 0.652 nan 8.190 nan 0.000 0.456 199 T N -2.654 111.705 114.554 -0.325 0.000 2.915 199 T HA -0.208 4.143 4.350 0.002 0.000 0.269 199 T C 2.055 176.570 174.700 -0.308 0.000 1.071 199 T CA 1.794 63.749 62.100 -0.241 0.000 1.132 199 T CB -0.386 68.392 68.868 -0.150 0.000 0.878 199 T HN 0.394 nan 8.240 nan 0.000 0.479 200 S N 0.994 116.345 115.700 -0.582 0.000 2.348 200 S HA -0.163 4.308 4.470 0.002 0.000 0.221 200 S C 2.169 176.596 174.600 -0.288 0.000 1.033 200 S CA 1.293 59.132 58.200 -0.600 0.000 1.010 200 S CB -0.532 61.929 63.200 -1.231 0.000 0.891 200 S HN 0.565 nan 8.310 nan 0.000 0.442 201 E N 1.470 121.511 120.200 -0.265 0.000 2.118 201 E HA -0.111 4.240 4.350 0.002 0.000 0.195 201 E C 1.991 178.523 176.600 -0.113 0.000 0.992 201 E CA 0.944 57.267 56.400 -0.128 0.000 0.804 201 E CB -0.676 28.973 29.700 -0.084 0.000 0.741 201 E HN 0.529 nan 8.360 nan 0.000 0.458 202 N N 0.634 119.250 118.700 -0.139 0.000 2.104 202 N HA -0.123 4.618 4.740 0.002 0.000 0.190 202 N C 2.043 177.471 175.510 -0.136 0.000 1.024 202 N CA 0.815 53.786 53.050 -0.132 0.000 0.853 202 N CB -0.479 37.932 38.487 -0.127 0.000 1.008 202 N HN 0.013 nan 8.380 nan 0.000 0.424 203 V N 1.407 121.268 119.914 -0.087 0.000 2.307 203 V HA -0.159 3.962 4.120 0.002 0.000 0.245 203 V C 2.386 178.504 176.094 0.040 0.000 1.045 203 V CA 1.740 64.046 62.300 0.011 0.000 1.024 203 V CB -0.938 30.910 31.823 0.040 0.000 0.651 203 V HN 0.300 nan 8.190 nan 0.000 0.449 204 A N -0.812 122.014 122.820 0.011 0.000 1.902 204 A HA -0.318 4.003 4.320 0.002 0.000 0.217 204 A C 2.247 179.830 177.584 -0.000 0.000 1.181 204 A CA 2.272 54.332 52.037 0.039 0.000 0.623 204 A CB -0.537 18.482 19.000 0.031 0.000 0.818 204 A HN 0.612 nan 8.150 nan 0.000 0.443 205 Q N -0.949 118.817 119.800 -0.057 0.000 2.046 205 Q HA -0.221 4.120 4.340 0.002 0.000 0.200 205 Q C 2.312 178.220 176.000 -0.154 0.000 0.975 205 Q CA 1.722 57.475 55.803 -0.083 0.000 0.836 205 Q CB -0.122 28.563 28.738 -0.088 0.000 0.896 205 Q HN 0.491 nan 8.270 nan 0.000 0.428 206 R N -0.133 120.195 120.500 -0.286 0.000 2.081 206 R HA -0.117 4.224 4.340 0.002 0.000 0.235 206 R C 1.093 177.020 176.300 -0.623 0.000 1.131 206 R CA 1.773 57.543 56.100 -0.551 0.000 0.960 206 R CB -0.452 29.320 30.300 -0.880 0.000 0.856 206 R HN 0.327 nan 8.270 nan 0.000 0.436 207 F N -0.578 119.307 119.950 -0.109 0.000 2.695 207 F HA 0.413 4.941 4.527 0.001 0.000 0.303 207 F C 1.129 176.937 175.800 0.014 0.000 1.091 207 F CA 0.106 58.071 58.000 -0.059 0.000 1.300 207 F CB 0.435 39.341 39.000 -0.155 0.000 1.071 207 F HN 0.262 nan 8.300 nan 0.000 0.578 208 G N 1.496 110.357 108.800 0.102 0.000 2.298 208 G HA2 -0.213 3.748 3.960 0.002 0.000 0.287 208 G HA3 -0.213 3.748 3.960 0.002 0.000 0.287 208 G C -0.357 174.609 174.900 0.110 0.000 1.075 208 G CA 0.015 45.165 45.100 0.084 0.000 0.960 208 G HN 0.152 nan 8.290 nan 0.000 0.502 209 V N 1.441 121.426 119.914 0.119 0.000 2.348 209 V HA 0.578 4.699 4.120 0.002 0.000 0.270 209 V C 1.142 177.289 176.094 0.088 0.000 1.037 209 V CA -0.112 62.260 62.300 0.119 0.000 0.872 209 V CB 1.081 32.994 31.823 0.150 0.000 1.002 209 V HN 0.995 nan 8.190 nan 0.000 0.464 210 S N 4.750 120.497 115.700 0.078 0.000 2.600 210 S HA 0.270 4.741 4.470 0.002 0.000 0.265 210 S C 1.125 175.766 174.600 0.069 0.000 1.325 210 S CA -0.294 57.944 58.200 0.063 0.000 1.002 210 S CB 1.234 64.467 63.200 0.054 0.000 0.921 210 S HN 0.672 nan 8.310 nan 0.000 0.554 211 R N 0.898 121.433 120.500 0.059 0.000 2.091 211 R HA -0.159 4.182 4.340 0.002 0.000 0.238 211 R C 2.428 178.766 176.300 0.064 0.000 1.136 211 R CA 2.374 58.512 56.100 0.062 0.000 0.959 211 R CB -1.109 29.222 30.300 0.051 0.000 0.856 211 R HN 0.910 nan 8.270 nan 0.000 0.437 212 Q N 0.023 119.856 119.800 0.055 0.000 2.084 212 Q HA -0.173 4.168 4.340 0.002 0.000 0.202 212 Q C 1.724 177.762 176.000 0.064 0.000 0.978 212 Q CA 1.966 57.801 55.803 0.053 0.000 0.844 212 Q CB -0.002 28.763 28.738 0.044 0.000 0.898 212 Q HN 0.555 nan 8.270 nan 0.000 0.426 213 E N 0.056 120.299 120.200 0.071 0.000 2.085 213 E HA -0.245 4.106 4.350 0.002 0.000 0.194 213 E C 2.158 178.820 176.600 0.103 0.000 0.994 213 E CA 1.457 57.908 56.400 0.084 0.000 0.801 213 E CB -0.007 29.747 29.700 0.089 0.000 0.743 213 E HN 0.465 nan 8.360 nan 0.000 0.453 214 Q N 0.500 120.364 119.800 0.107 0.000 2.050 214 Q HA -0.179 4.162 4.340 0.002 0.000 0.202 214 Q C 1.796 177.858 176.000 0.104 0.000 0.980 214 Q CA 1.367 57.244 55.803 0.123 0.000 0.840 214 Q CB -0.001 28.813 28.738 0.127 0.000 0.898 214 Q HN 0.217 nan 8.270 nan 0.000 0.424 215 D N 0.179 120.632 120.400 0.087 0.000 2.144 215 D HA -0.164 4.477 4.640 0.002 0.000 0.199 215 D C 1.859 178.201 176.300 0.070 0.000 0.984 215 D CA 0.999 55.044 54.000 0.075 0.000 0.834 215 D CB -0.128 40.709 40.800 0.061 0.000 0.955 215 D HN 0.107 nan 8.370 nan 0.000 0.465 216 Q N 0.791 120.632 119.800 0.069 0.000 2.124 216 Q HA -0.046 4.295 4.340 0.002 0.000 0.202 216 Q C 1.884 177.924 176.000 0.067 0.000 0.977 216 Q CA 1.810 57.651 55.803 0.064 0.000 0.850 216 Q CB -0.432 28.343 28.738 0.062 0.000 0.901 216 Q HN 0.191 nan 8.270 nan 0.000 0.429 217 A N 0.126 122.992 122.820 0.077 0.000 1.933 217 A HA -0.036 4.285 4.320 0.002 0.000 0.218 217 A C 2.268 179.850 177.584 -0.003 0.000 1.175 217 A CA 1.790 53.857 52.037 0.050 0.000 0.628 217 A CB -1.087 17.966 19.000 0.089 0.000 0.814 217 A HN 0.513 nan 8.150 nan 0.000 0.444 218 A N -0.551 122.292 122.820 0.038 0.000 1.898 218 A HA 0.017 4.338 4.320 0.002 0.000 0.216 218 A C 2.217 179.892 177.584 0.152 0.000 1.181 218 A CA 1.693 53.776 52.037 0.077 0.000 0.620 218 A CB -0.946 18.124 19.000 0.117 0.000 0.819 218 A HN 0.376 nan 8.150 nan 0.000 0.442 219 V N 0.851 120.831 119.914 0.110 0.000 2.332 219 V HA -0.277 3.844 4.120 0.002 0.000 0.248 219 V C 2.186 178.338 176.094 0.096 0.000 1.055 219 V CA 2.396 64.756 62.300 0.101 0.000 1.038 219 V CB -0.846 31.012 31.823 0.057 0.000 0.651 219 V HN 0.513 nan 8.190 nan 0.000 0.450 220 D N -0.450 119.986 120.400 0.060 0.000 2.117 220 D HA -0.148 4.493 4.640 0.002 0.000 0.197 220 D C 2.407 178.719 176.300 0.019 0.000 0.987 220 D CA 1.729 55.753 54.000 0.040 0.000 0.829 220 D CB -0.388 40.433 40.800 0.034 0.000 0.961 220 D HN 0.402 nan 8.370 nan 0.000 0.460 221 S N -0.532 115.153 115.700 -0.025 0.000 2.359 221 S HA -0.197 4.274 4.470 0.002 0.000 0.224 221 S C 1.855 176.408 174.600 -0.078 0.000 1.035 221 S CA 1.097 59.238 58.200 -0.098 0.000 1.018 221 S CB -0.260 62.817 63.200 -0.205 0.000 0.876 221 S HN 0.346 nan 8.310 nan 0.000 0.448 222 H N 0.538 119.604 119.070 -0.007 0.000 2.357 222 H HA -0.011 4.546 4.556 0.002 0.000 0.301 222 H C 2.536 177.874 175.328 0.016 0.000 1.082 222 H CA 1.559 57.612 56.048 0.009 0.000 1.342 222 H CB -0.263 29.502 29.762 0.006 0.000 1.389 222 H HN 0.410 nan 8.280 nan 0.000 0.511 223 R N 1.593 122.172 120.500 0.132 0.000 2.073 223 R HA -0.114 4.227 4.340 0.002 0.000 0.234 223 R C 2.028 178.357 176.300 0.049 0.000 1.134 223 R CA 1.424 57.569 56.100 0.075 0.000 0.952 223 R CB 0.090 30.423 30.300 0.056 0.000 0.850 223 R HN 0.220 nan 8.270 nan 0.000 0.433 224 K N -0.241 120.182 120.400 0.038 0.000 2.103 224 K HA -0.031 4.290 4.320 0.002 0.000 0.204 224 K C 2.082 178.698 176.600 0.027 0.000 1.052 224 K CA 1.139 57.439 56.287 0.021 0.000 0.945 224 K CB -0.034 32.477 32.500 0.020 0.000 0.722 224 K HN 0.224 nan 8.250 nan 0.000 0.443 225 A N 1.570 124.425 122.820 0.059 0.000 1.898 225 A HA -0.062 4.259 4.320 0.002 0.000 0.216 225 A C 2.372 180.031 177.584 0.125 0.000 1.181 225 A CA 1.671 53.788 52.037 0.134 0.000 0.620 225 A CB -0.588 18.474 19.000 0.103 0.000 0.819 225 A HN 0.304 nan 8.150 nan 0.000 0.442 226 A N -0.035 122.838 122.820 0.089 0.000 1.902 226 A HA 0.157 4.478 4.320 0.002 0.000 0.217 226 A C 2.502 180.103 177.584 0.027 0.000 1.181 226 A CA 2.107 54.187 52.037 0.071 0.000 0.623 226 A CB -1.010 18.032 19.000 0.070 0.000 0.818 226 A HN 1.025 nan 8.150 nan 0.000 0.443 227 A N -0.210 122.613 122.820 0.005 0.000 1.902 227 A HA 0.182 4.503 4.320 0.002 0.000 0.217 227 A C 2.500 180.035 177.584 -0.083 0.000 1.181 227 A CA 2.059 54.079 52.037 -0.027 0.000 0.623 227 A CB -0.981 18.005 19.000 -0.022 0.000 0.818 227 A HN 1.033 nan 8.150 nan 0.000 0.443 228 A N -0.998 121.735 122.820 -0.146 0.000 1.898 228 A HA -0.063 4.258 4.320 0.002 0.000 0.216 228 A C 2.305 179.661 177.584 -0.380 0.000 1.181 228 A CA 2.250 54.078 52.037 -0.348 0.000 0.620 228 A CB -1.267 17.368 19.000 -0.608 0.000 0.819 228 A HN 0.423 nan 8.150 nan 0.000 0.442 229 T N 0.431 114.871 114.554 -0.189 0.000 2.684 229 T HA -0.070 4.281 4.350 0.002 0.000 0.267 229 T C 2.204 176.893 174.700 -0.018 0.000 1.036 229 T CA 1.760 63.864 62.100 0.007 0.000 1.148 229 T CB -0.471 68.497 68.868 0.167 0.000 0.863 229 T HN 0.594 nan 8.240 nan 0.000 0.436 230 A N 1.179 123.986 122.820 -0.022 0.000 1.969 230 A HA 0.276 4.597 4.320 0.002 0.000 0.218 230 A C 2.411 179.974 177.584 -0.034 0.000 1.169 230 A CA 1.507 53.535 52.037 -0.015 0.000 0.635 230 A CB -0.745 18.250 19.000 -0.008 0.000 0.810 230 A HN 0.503 nan 8.150 nan 0.000 0.445 231 A N -1.709 121.071 122.820 -0.066 0.000 2.238 231 A HA 0.404 4.725 4.320 0.002 0.000 0.208 231 A C 1.776 179.318 177.584 -0.071 0.000 1.177 231 A CA 1.170 53.166 52.037 -0.068 0.000 0.804 231 A CB -0.969 17.981 19.000 -0.085 0.000 0.823 231 A HN 1.843 nan 8.150 nan 0.000 0.482 232 G N -0.386 108.371 108.800 -0.071 0.000 2.148 232 G HA2 -0.303 3.659 3.960 0.002 0.000 0.254 232 G HA3 -0.303 3.659 3.960 0.002 0.000 0.254 232 G C 0.838 175.689 174.900 -0.082 0.000 0.981 232 G CA 0.745 45.815 45.100 -0.050 0.000 0.670 232 G HN 0.548 nan 8.290 nan 0.000 0.528 233 K N -0.962 119.322 120.400 -0.193 0.000 2.365 233 K HA 0.180 4.501 4.320 0.002 0.000 0.199 233 K C 1.311 177.784 176.600 -0.211 0.000 1.045 233 K CA 0.840 56.979 56.287 -0.246 0.000 0.962 233 K CB -0.087 32.198 32.500 -0.358 0.000 0.759 233 K HN 0.408 nan 8.250 nan 0.000 0.469 234 F N 1.040 120.979 119.950 -0.019 0.000 2.727 234 F HA 0.141 4.670 4.527 0.002 0.000 0.302 234 F C 1.605 177.379 175.800 -0.044 0.000 1.097 234 F CA -0.082 57.900 58.000 -0.030 0.000 1.330 234 F CB 0.138 39.130 39.000 -0.012 0.000 1.084 234 F HN -0.185 nan 8.300 nan 0.000 0.578 235 K N 0.398 120.862 120.400 0.106 0.000 2.057 235 K HA -0.161 4.160 4.320 0.002 0.000 0.207 235 K C 1.289 177.900 176.600 0.019 0.000 1.049 235 K CA 1.627 57.948 56.287 0.058 0.000 0.931 235 K CB -0.339 32.178 32.500 0.029 0.000 0.714 235 K HN 0.194 nan 8.250 nan 0.000 0.440 236 D N 0.890 121.264 120.400 -0.043 0.000 2.117 236 D HA -0.158 4.483 4.640 0.002 0.000 0.198 236 D C 2.003 178.184 176.300 -0.198 0.000 0.982 236 D CA 1.274 55.199 54.000 -0.125 0.000 0.828 236 D CB -0.105 40.562 40.800 -0.221 0.000 0.967 236 D HN 0.497 nan 8.370 nan 0.000 0.464 237 E N 0.504 120.518 120.200 -0.311 0.000 2.152 237 E HA -0.088 4.263 4.350 0.002 0.000 0.192 237 E C 0.811 177.490 176.600 0.132 0.000 0.983 237 E CA 0.337 56.623 56.400 -0.189 0.000 0.818 237 E CB -0.062 29.568 29.700 -0.116 0.000 0.758 237 E HN 0.218 nan 8.360 nan 0.000 0.467 238 I N 2.443 123.064 120.570 0.084 0.000 2.496 238 I HA 0.033 4.205 4.170 0.002 0.000 0.285 238 I C -0.011 176.144 176.117 0.063 0.000 1.080 238 I CA -0.457 60.889 61.300 0.076 0.000 1.404 238 I CB 0.828 38.862 38.000 0.056 0.000 1.403 238 I HN 0.129 nan 8.210 nan 0.000 0.539 239 I N 8.835 129.435 120.570 0.049 0.000 2.307 239 I HA 0.317 4.488 4.170 0.002 0.000 0.289 239 I C -2.165 173.977 176.117 0.043 0.000 1.021 239 I CA -2.732 58.572 61.300 0.006 0.000 1.224 239 I CB 0.510 38.498 38.000 -0.019 0.000 1.376 239 I HN 0.164 nan 8.210 nan 0.000 0.470 240 P HA 0.126 nan 4.420 nan 0.000 0.268 240 P C -0.450 176.899 177.300 0.082 0.000 1.205 240 P CA -0.073 63.066 63.100 0.065 0.000 0.771 240 P CB 0.803 32.528 31.700 0.042 0.000 0.858 241 V N 3.645 123.645 119.914 0.144 0.000 2.384 241 V HA 0.290 4.411 4.120 0.002 0.000 0.287 241 V C 0.234 176.417 176.094 0.148 0.000 1.020 241 V CA -0.704 61.686 62.300 0.151 0.000 0.850 241 V CB 1.478 33.435 31.823 0.224 0.000 0.987 241 V HN 0.338 nan 8.190 nan 0.000 0.436 242 K N 3.366 123.818 120.400 0.087 0.000 2.285 242 K HA 0.620 4.941 4.320 0.002 0.000 0.286 242 K C -0.156 176.493 176.600 0.080 0.000 1.072 242 K CA 0.392 56.722 56.287 0.072 0.000 0.913 242 K CB 0.956 33.478 32.500 0.038 0.000 1.067 242 K HN 0.906 nan 8.250 nan 0.000 0.479 243 T N 2.086 116.700 114.554 0.100 0.000 2.587 243 T HA 0.619 4.970 4.350 0.002 0.000 0.282 243 T C -1.719 173.028 174.700 0.079 0.000 1.018 243 T CA -0.644 61.518 62.100 0.103 0.000 1.120 243 T CB 0.480 69.453 68.868 0.175 0.000 1.538 243 T HN 0.661 nan 8.240 nan 0.000 0.480 244 K N 0.531 120.980 120.400 0.081 0.000 2.533 244 K HA 0.736 5.057 4.320 0.002 0.000 0.272 244 K C -1.749 174.880 176.600 0.048 0.000 0.985 244 K CA -1.042 55.277 56.287 0.053 0.000 0.876 244 K CB 1.431 33.957 32.500 0.043 0.000 1.452 244 K HN 0.456 nan 8.250 nan 0.000 0.439 245 L N 1.498 122.738 121.223 0.028 0.000 2.346 245 L HA 0.538 4.879 4.340 0.002 0.000 0.276 245 L C -0.927 175.950 176.870 0.012 0.000 1.006 245 L CA -1.391 53.459 54.840 0.017 0.000 0.817 245 L CB 2.159 44.221 42.059 0.006 0.000 1.272 245 L HN 0.387 nan 8.230 nan 0.000 0.421 246 V N 1.199 121.118 119.914 0.007 0.000 2.384 246 V HA 0.219 4.340 4.120 0.002 0.000 0.287 246 V C -0.363 175.732 176.094 0.001 0.000 1.020 246 V CA -0.642 61.661 62.300 0.006 0.000 0.850 246 V CB 1.752 33.578 31.823 0.005 0.000 0.987 246 V HN 0.620 nan 8.190 nan 0.000 0.436 247 D N 7.570 127.971 120.400 0.002 0.000 2.343 247 D HA 0.211 4.852 4.640 0.002 0.000 0.255 247 D C -1.276 175.024 176.300 0.000 0.000 1.187 247 D CA -1.818 52.182 54.000 0.000 0.000 0.875 247 D CB 2.109 42.909 40.800 0.000 0.000 1.136 247 D HN 0.246 nan 8.370 nan 0.000 0.469 248 P HA -0.073 nan 4.420 nan 0.000 0.220 248 P C 0.900 178.200 177.300 0.000 0.000 1.152 248 P CA 0.866 63.965 63.100 -0.001 0.000 0.812 248 P CB 0.563 32.261 31.700 -0.003 0.000 0.792 249 K N -0.059 120.341 120.400 -0.000 0.000 2.026 249 K HA -0.074 4.247 4.320 0.002 0.000 0.208 249 K C 2.206 178.807 176.600 0.001 0.000 1.048 249 K CA 2.277 58.564 56.287 0.000 0.000 0.929 249 K CB -0.653 31.846 32.500 -0.001 0.000 0.713 249 K HN 0.303 nan 8.250 nan 0.000 0.439 250 T N -4.365 110.189 114.554 0.001 0.000 3.018 250 T HA 0.239 4.590 4.350 0.002 0.000 0.246 250 T C 1.537 176.239 174.700 0.003 0.000 1.026 250 T CA 0.581 62.683 62.100 0.002 0.000 1.081 250 T CB 0.773 69.642 68.868 0.002 0.000 0.970 250 T HN 0.338 nan 8.240 nan 0.000 0.475 251 G N 1.567 110.369 108.800 0.004 0.000 2.194 251 G HA2 -0.173 3.788 3.960 0.002 0.000 0.236 251 G HA3 -0.173 3.788 3.960 0.002 0.000 0.236 251 G C -0.372 174.531 174.900 0.006 0.000 0.987 251 G CA -0.026 45.078 45.100 0.005 0.000 0.635 251 G HN 0.599 nan 8.290 nan 0.000 0.520 252 D N 1.656 122.059 120.400 0.005 0.000 2.443 252 D HA 0.424 5.065 4.640 0.002 0.000 0.239 252 D C 0.685 176.989 176.300 0.007 0.000 1.136 252 D CA 0.616 54.619 54.000 0.006 0.000 0.879 252 D CB 0.710 41.513 40.800 0.004 0.000 1.195 252 D HN 0.593 nan 8.370 nan 0.000 0.443 253 E N 0.878 121.083 120.200 0.009 0.000 2.207 253 E HA 0.484 4.835 4.350 0.002 0.000 0.270 253 E C -0.206 176.400 176.600 0.010 0.000 0.927 253 E CA -0.956 55.451 56.400 0.011 0.000 0.799 253 E CB 2.126 31.835 29.700 0.016 0.000 1.172 253 E HN 0.335 nan 8.360 nan 0.000 0.404 254 K N 0.884 121.291 120.400 0.011 0.000 2.498 254 K HA 0.556 4.877 4.320 0.002 0.000 0.254 254 K C -3.109 173.500 176.600 0.014 0.000 0.933 254 K CA -2.169 54.124 56.287 0.010 0.000 0.806 254 K CB 1.941 34.445 32.500 0.006 0.000 1.301 254 K HN 0.077 nan 8.250 nan 0.000 0.432 255 P HA 0.321 nan 4.420 nan 0.000 0.274 255 P C -0.942 176.370 177.300 0.019 0.000 1.231 255 P CA -0.532 62.580 63.100 0.020 0.000 0.790 255 P CB 0.701 32.411 31.700 0.016 0.000 0.951 256 I N -0.160 120.426 120.570 0.027 0.000 2.752 256 I HA 0.320 4.491 4.170 0.002 0.000 0.295 256 I C -1.209 174.930 176.117 0.036 0.000 1.219 256 I CA -0.398 60.914 61.300 0.021 0.000 1.030 256 I CB 2.157 40.162 38.000 0.007 0.000 1.259 256 I HN 0.122 nan 8.210 nan 0.000 0.423 257 T N 6.118 120.687 114.554 0.026 0.000 2.758 257 T HA 0.456 4.807 4.350 0.002 0.000 0.285 257 T C -0.607 174.107 174.700 0.023 0.000 0.981 257 T CA -0.337 61.786 62.100 0.038 0.000 0.965 257 T CB 1.262 70.147 68.868 0.029 0.000 0.927 257 T HN 0.261 nan 8.240 nan 0.000 0.448 258 V N 3.545 123.487 119.914 0.046 0.000 2.370 258 V HA 0.367 4.488 4.120 0.002 0.000 0.279 258 V C 0.575 176.681 176.094 0.020 0.000 1.029 258 V CA -0.303 61.982 62.300 -0.024 0.000 0.870 258 V CB 1.480 33.211 31.823 -0.153 0.000 0.984 258 V HN 1.025 nan 8.190 nan 0.000 0.451 259 S N 2.189 117.884 115.700 -0.009 0.000 2.679 259 S HA 0.214 4.685 4.470 0.002 0.000 0.258 259 S C 0.130 174.736 174.600 0.010 0.000 1.068 259 S CA 0.040 58.250 58.200 0.018 0.000 1.115 259 S CB 1.237 64.451 63.200 0.023 0.000 1.078 259 S HN 0.726 nan 8.310 nan 0.000 0.603 260 V N -0.230 119.670 119.914 -0.023 0.000 2.914 260 V HA 0.614 4.735 4.120 0.002 0.000 0.314 260 V C -1.577 174.477 176.094 -0.066 0.000 1.084 260 V CA -1.170 61.122 62.300 -0.014 0.000 0.963 260 V CB 1.584 33.413 31.823 0.010 0.000 1.025 260 V HN -0.019 nan 8.190 nan 0.000 0.432 261 D N 3.574 123.935 120.400 -0.065 0.000 2.358 261 D HA 0.130 4.771 4.640 0.002 0.000 0.258 261 D C 0.244 176.507 176.300 -0.062 0.000 1.223 261 D CA 0.309 54.254 54.000 -0.092 0.000 0.886 261 D CB 1.601 42.324 40.800 -0.130 0.000 1.120 261 D HN 0.927 nan 8.370 nan 0.000 0.482 262 D N 1.148 121.494 120.400 -0.089 0.000 2.340 262 D HA -0.026 4.615 4.640 0.002 0.000 0.220 262 D C 1.558 177.842 176.300 -0.026 0.000 1.039 262 D CA -0.226 53.734 54.000 -0.067 0.000 0.866 262 D CB -0.089 40.646 40.800 -0.109 0.000 0.913 262 D HN 0.438 nan 8.370 nan 0.000 0.523 263 G N 0.231 109.023 108.800 -0.013 0.000 2.880 263 G HA2 0.136 4.097 3.960 0.002 0.000 0.209 263 G HA3 0.136 4.097 3.960 0.002 0.000 0.209 263 G C 0.743 175.699 174.900 0.093 0.000 1.157 263 G CA -0.386 44.730 45.100 0.027 0.000 0.779 263 G HN 0.285 nan 8.290 nan 0.000 0.539 264 I N 1.550 122.170 120.570 0.084 0.000 2.618 264 I HA 0.187 4.358 4.170 0.002 0.000 0.284 264 I C 0.025 176.266 176.117 0.207 0.000 1.146 264 I CA 0.013 61.420 61.300 0.179 0.000 1.425 264 I CB 0.728 38.800 38.000 0.120 0.000 1.383 264 I HN -0.125 nan 8.210 nan 0.000 0.562 265 R N 7.933 128.625 120.500 0.320 0.000 2.407 265 R HA 0.262 4.603 4.340 0.002 0.000 0.298 265 R C -1.989 174.278 176.300 -0.054 0.000 1.166 265 R CA -1.775 54.327 56.100 0.003 0.000 1.006 265 R CB 1.244 31.430 30.300 -0.189 0.000 1.145 265 R HN 0.373 nan 8.270 nan 0.000 0.538 266 P HA -0.094 nan 4.420 nan 0.000 0.226 266 P C 0.908 178.193 177.300 -0.025 0.000 1.153 266 P CA 1.093 64.201 63.100 0.013 0.000 0.777 266 P CB 0.235 31.947 31.700 0.021 0.000 0.794 267 T N -4.642 109.879 114.554 -0.056 0.000 3.129 267 T HA 0.059 4.410 4.350 0.002 0.000 0.251 267 T C 0.651 175.300 174.700 -0.086 0.000 1.117 267 T CA -0.083 61.983 62.100 -0.056 0.000 1.034 267 T CB -1.325 67.515 68.868 -0.045 0.000 0.968 267 T HN -0.068 nan 8.240 nan 0.000 0.526 268 T N 4.008 118.469 114.554 -0.154 0.000 2.817 268 T HA 0.411 4.762 4.350 0.002 0.000 0.295 268 T C 0.503 175.156 174.700 -0.077 0.000 0.958 268 T CA -0.011 61.978 62.100 -0.185 0.000 1.157 268 T CB 0.560 69.171 68.868 -0.428 0.000 0.898 268 T HN 0.702 nan 8.240 nan 0.000 0.536 269 T N 0.397 114.922 114.554 -0.049 0.000 2.838 269 T HA 0.523 4.874 4.350 0.002 0.000 0.292 269 T C 1.309 176.007 174.700 -0.003 0.000 1.113 269 T CA -1.095 60.996 62.100 -0.015 0.000 1.008 269 T CB 0.936 69.797 68.868 -0.012 0.000 1.259 269 T HN 0.279 nan 8.240 nan 0.000 0.520 270 L N 0.597 121.826 121.223 0.010 0.000 2.079 270 L HA -0.036 4.305 4.340 0.002 0.000 0.210 270 L C 3.173 180.050 176.870 0.012 0.000 1.081 270 L CA 1.846 56.696 54.840 0.017 0.000 0.752 270 L CB -0.929 41.143 42.059 0.022 0.000 0.896 270 L HN 0.959 nan 8.230 nan 0.000 0.433 271 A N 0.147 122.971 122.820 0.006 0.000 1.877 271 A HA -0.226 4.095 4.320 0.002 0.000 0.216 271 A C 2.542 180.126 177.584 -0.001 0.000 1.186 271 A CA 2.067 54.106 52.037 0.003 0.000 0.620 271 A CB -0.718 18.283 19.000 0.001 0.000 0.822 271 A HN 0.527 nan 8.150 nan 0.000 0.443 272 S N 0.074 115.768 115.700 -0.009 0.000 2.368 272 S HA -0.081 4.390 4.470 0.002 0.000 0.224 272 S C 1.892 176.487 174.600 -0.009 0.000 1.029 272 S CA 1.448 59.639 58.200 -0.015 0.000 0.988 272 S CB -0.776 62.404 63.200 -0.033 0.000 0.838 272 S HN 0.422 nan 8.310 nan 0.000 0.462 273 L N 1.463 122.684 121.223 -0.003 0.000 2.141 273 L HA 0.058 4.399 4.340 0.002 0.000 0.209 273 L C 2.926 179.808 176.870 0.021 0.000 1.094 273 L CA 1.022 55.870 54.840 0.013 0.000 0.763 273 L CB -1.038 41.036 42.059 0.025 0.000 0.908 273 L HN 0.551 nan 8.230 nan 0.000 0.437 274 G N -0.096 108.714 108.800 0.018 0.000 2.471 274 G HA2 -0.191 3.770 3.960 0.002 0.000 0.219 274 G HA3 -0.191 3.770 3.960 0.002 0.000 0.219 274 G C 1.623 176.533 174.900 0.016 0.000 1.125 274 G CA 0.265 45.377 45.100 0.020 0.000 0.775 274 G HN 0.344 nan 8.290 nan 0.000 0.548 275 K N -0.348 120.058 120.400 0.010 0.000 2.365 275 K HA 0.205 4.526 4.320 0.002 0.000 0.197 275 K C 0.609 177.214 176.600 0.007 0.000 1.042 275 K CA -0.173 56.118 56.287 0.007 0.000 0.987 275 K CB 0.056 32.557 32.500 0.002 0.000 0.779 275 K HN 0.263 nan 8.250 nan 0.000 0.484 276 L N 1.939 123.169 121.223 0.012 0.000 2.439 276 L HA 0.098 4.439 4.340 0.002 0.000 0.269 276 L C 0.290 177.168 176.870 0.014 0.000 1.179 276 L CA -0.078 54.770 54.840 0.013 0.000 0.828 276 L CB 0.378 42.450 42.059 0.022 0.000 1.106 276 L HN -0.025 nan 8.230 nan 0.000 0.467 277 K N 2.416 122.819 120.400 0.005 0.000 2.110 277 K HA 0.397 4.718 4.320 0.002 0.000 0.263 277 K C -2.323 174.278 176.600 0.001 0.000 0.975 277 K CA -1.787 54.501 56.287 0.002 0.000 0.895 277 K CB 0.888 33.383 32.500 -0.010 0.000 1.060 277 K HN 0.266 nan 8.250 nan 0.000 0.448 278 P HA -0.071 nan 4.420 nan 0.000 0.265 278 P C 0.289 177.560 177.300 -0.048 0.000 1.193 278 P CA 0.007 63.118 63.100 0.020 0.000 0.765 278 P CB 0.603 32.323 31.700 0.035 0.000 0.823 279 V N 2.004 121.845 119.914 -0.121 0.000 2.825 279 V HA -0.035 4.086 4.120 0.002 0.000 0.246 279 V C 1.063 176.820 176.094 -0.562 0.000 1.068 279 V CA 1.601 63.644 62.300 -0.430 0.000 1.088 279 V CB -0.763 30.616 31.823 -0.739 0.000 0.733 279 V HN 0.502 nan 8.190 nan 0.000 0.468 280 F N -0.234 119.728 119.950 0.020 0.000 2.727 280 F HA 0.427 4.955 4.527 0.002 0.000 0.302 280 F C 0.853 176.649 175.800 -0.007 0.000 1.107 280 F CA -0.101 57.902 58.000 0.005 0.000 1.277 280 F CB 0.616 39.610 39.000 -0.010 0.000 1.079 280 F HN -0.091 nan 8.300 nan 0.000 0.594 281 K N 0.903 121.387 120.400 0.139 0.000 2.553 281 K HA 0.183 4.504 4.320 0.002 0.000 0.250 281 K C 0.560 177.186 176.600 0.043 0.000 0.953 281 K CA -0.499 55.835 56.287 0.079 0.000 0.800 281 K CB 1.952 34.495 32.500 0.072 0.000 1.243 281 K HN -0.103 nan 8.250 nan 0.000 0.435 282 K N 1.857 122.273 120.400 0.025 0.000 2.052 282 K HA -0.206 4.115 4.320 0.002 0.000 0.215 282 K C 0.387 176.996 176.600 0.015 0.000 1.053 282 K CA 2.686 58.981 56.287 0.014 0.000 0.934 282 K CB 0.067 32.572 32.500 0.008 0.000 0.717 282 K HN 0.671 nan 8.250 nan 0.000 0.450 283 D N -0.717 119.693 120.400 0.016 0.000 2.491 283 D HA 0.142 4.783 4.640 0.002 0.000 0.228 283 D C 0.502 176.815 176.300 0.022 0.000 1.183 283 D CA -0.280 53.729 54.000 0.015 0.000 0.827 283 D CB 0.209 41.014 40.800 0.009 0.000 0.989 283 D HN 0.280 nan 8.370 nan 0.000 0.494 284 G N -0.262 108.558 108.800 0.033 0.000 2.563 284 G HA2 0.378 4.339 3.960 0.002 0.000 0.283 284 G HA3 0.378 4.339 3.960 0.002 0.000 0.283 284 G C 0.811 175.741 174.900 0.051 0.000 1.309 284 G CA 0.048 45.175 45.100 0.045 0.000 1.022 284 G HN 0.196 nan 8.290 nan 0.000 0.501 285 T N -4.055 110.536 114.554 0.062 0.000 3.004 285 T HA 0.191 4.542 4.350 0.002 0.000 0.266 285 T C 0.718 175.480 174.700 0.104 0.000 0.986 285 T CA 0.084 62.227 62.100 0.071 0.000 0.902 285 T CB 0.224 69.129 68.868 0.063 0.000 1.118 285 T HN 0.327 nan 8.240 nan 0.000 0.522 286 T N 4.007 118.641 114.554 0.134 0.000 2.761 286 T HA 0.529 4.880 4.350 0.002 0.000 0.296 286 T C 0.310 175.151 174.700 0.235 0.000 0.934 286 T CA -0.185 62.041 62.100 0.210 0.000 1.091 286 T CB 1.012 70.016 68.868 0.228 0.000 0.896 286 T HN 0.644 nan 8.240 nan 0.000 0.515 287 T N -0.344 114.338 114.554 0.213 0.000 2.888 287 T HA 0.700 5.051 4.350 0.002 0.000 0.288 287 T C 1.597 176.402 174.700 0.175 0.000 1.063 287 T CA -0.410 61.778 62.100 0.148 0.000 1.010 287 T CB 1.318 70.242 68.868 0.094 0.000 1.214 287 T HN 0.325 nan 8.240 nan 0.000 0.533 288 A N 0.289 123.172 122.820 0.106 0.000 1.978 288 A HA 0.185 4.506 4.320 0.002 0.000 0.220 288 A C 2.273 179.923 177.584 0.110 0.000 1.170 288 A CA 1.907 54.008 52.037 0.106 0.000 0.636 288 A CB -1.568 17.465 19.000 0.056 0.000 0.810 288 A HN 1.171 nan 8.150 nan 0.000 0.448 289 G N 0.149 109.008 108.800 0.098 0.000 2.572 289 G HA2 -0.086 3.875 3.960 0.002 0.000 0.216 289 G HA3 -0.086 3.875 3.960 0.002 0.000 0.216 289 G C 0.796 175.768 174.900 0.119 0.000 1.133 289 G CA 0.943 46.102 45.100 0.098 0.000 0.791 289 G HN 0.774 nan 8.290 nan 0.000 0.538 290 N N -0.628 118.153 118.700 0.136 0.000 2.282 290 N HA 0.233 4.974 4.740 0.002 0.000 0.240 290 N C -0.178 175.441 175.510 0.181 0.000 1.182 290 N CA -0.414 52.722 53.050 0.143 0.000 0.874 290 N CB 0.666 39.241 38.487 0.146 0.000 1.126 290 N HN -0.041 nan 8.380 nan 0.000 0.516 291 S N -0.346 115.448 115.700 0.157 0.000 2.607 291 S HA 0.567 5.038 4.470 0.002 0.000 0.303 291 S C -0.240 174.326 174.600 -0.056 0.000 1.086 291 S CA -0.889 57.354 58.200 0.070 0.000 0.995 291 S CB 1.371 64.694 63.200 0.205 0.000 1.084 291 S HN 0.422 nan 8.310 nan 0.000 0.507 292 S N 1.547 117.122 115.700 -0.207 0.000 2.566 292 S HA 0.093 4.564 4.470 0.002 0.000 0.280 292 S C -0.172 174.413 174.600 -0.025 0.000 1.343 292 S CA -0.343 57.790 58.200 -0.112 0.000 1.036 292 S CB -0.143 63.002 63.200 -0.090 0.000 0.866 292 S HN 0.651 nan 8.310 nan 0.000 0.526 293 Q N 0.795 120.597 119.800 0.004 0.000 2.299 293 Q HA 0.380 4.721 4.340 0.002 0.000 0.246 293 Q C -0.625 175.392 176.000 0.028 0.000 0.935 293 Q CA -0.721 55.097 55.803 0.024 0.000 0.887 293 Q CB 1.047 29.798 28.738 0.021 0.000 1.223 293 Q HN 0.602 nan 8.270 nan 0.000 0.439 294 V N 2.493 122.421 119.914 0.023 0.000 2.455 294 V HA 0.195 4.316 4.120 0.002 0.000 0.273 294 V C -0.156 175.944 176.094 0.011 0.000 1.045 294 V CA 0.240 62.545 62.300 0.009 0.000 0.976 294 V CB 0.728 32.562 31.823 0.019 0.000 0.993 294 V HN 0.730 nan 8.190 nan 0.000 0.475 295 S N 3.167 118.868 115.700 0.002 0.000 2.607 295 S HA 0.590 5.061 4.470 0.002 0.000 0.273 295 S C -1.503 173.119 174.600 0.036 0.000 1.148 295 S CA -0.972 57.243 58.200 0.025 0.000 0.833 295 S CB 2.099 65.317 63.200 0.031 0.000 1.130 295 S HN 0.745 nan 8.310 nan 0.000 0.470 296 D N 0.210 120.666 120.400 0.092 0.000 2.350 296 D HA 0.796 5.437 4.640 0.002 0.000 0.245 296 D C 0.163 176.562 176.300 0.166 0.000 1.036 296 D CA -0.047 54.023 54.000 0.117 0.000 0.848 296 D CB 1.785 42.697 40.800 0.187 0.000 1.307 296 D HN 0.834 nan 8.370 nan 0.000 0.469 297 G N -0.657 108.177 108.800 0.057 0.000 2.313 297 G HA2 0.636 4.597 3.960 0.002 0.000 0.296 297 G HA3 0.636 4.597 3.960 0.002 0.000 0.296 297 G C -1.956 172.933 174.900 -0.018 0.000 1.356 297 G CA -0.167 44.955 45.100 0.038 0.000 0.833 297 G HN 0.644 nan 8.290 nan 0.000 0.552 298 A N -1.552 121.258 122.820 -0.016 0.000 2.606 298 A HA 1.059 5.380 4.320 0.002 0.000 0.293 298 A C -0.119 177.470 177.584 0.008 0.000 1.082 298 A CA 0.184 52.211 52.037 -0.017 0.000 0.685 298 A CB 1.711 20.683 19.000 -0.046 0.000 1.284 298 A HN 2.404 nan 8.150 nan 0.000 0.408 299 G N -1.090 107.718 108.800 0.013 0.000 2.660 299 G HA2 0.891 4.852 3.960 0.002 0.000 0.294 299 G HA3 0.891 4.852 3.960 0.002 0.000 0.294 299 G C -0.903 174.013 174.900 0.026 0.000 1.369 299 G CA 0.099 45.216 45.100 0.030 0.000 0.912 299 G HN 2.057 nan 8.290 nan 0.000 0.479 300 A N -0.197 122.651 122.820 0.047 0.000 2.547 300 A HA 0.798 5.119 4.320 0.002 0.000 0.297 300 A C -1.475 176.140 177.584 0.051 0.000 1.056 300 A CA -0.532 51.529 52.037 0.040 0.000 0.688 300 A CB 1.949 20.975 19.000 0.043 0.000 1.282 300 A HN 1.480 nan 8.150 nan 0.000 0.400 301 V N 2.016 121.949 119.914 0.032 0.000 2.638 301 V HA 0.527 4.648 4.120 0.002 0.000 0.306 301 V C -1.005 175.110 176.094 0.035 0.000 1.052 301 V CA -0.497 61.817 62.300 0.024 0.000 0.885 301 V CB 1.607 33.434 31.823 0.006 0.000 0.999 301 V HN 0.881 nan 8.190 nan 0.000 0.424 302 L N 6.367 127.618 121.223 0.047 0.000 2.265 302 L HA 0.715 5.056 4.340 0.002 0.000 0.289 302 L C -0.899 175.997 176.870 0.043 0.000 1.033 302 L CA 0.227 55.098 54.840 0.053 0.000 0.814 302 L CB 0.896 42.998 42.059 0.072 0.000 1.203 302 L HN 0.541 nan 8.230 nan 0.000 0.423 303 L N 6.511 127.761 121.223 0.044 0.000 2.342 303 L HA 0.790 5.131 4.340 0.002 0.000 0.271 303 L C -0.106 176.794 176.870 0.051 0.000 1.008 303 L CA -0.287 54.579 54.840 0.044 0.000 0.818 303 L CB 1.894 43.971 42.059 0.030 0.000 1.296 303 L HN 0.767 nan 8.230 nan 0.000 0.427 304 M N -0.923 118.700 119.600 0.039 0.000 2.682 304 M HA 0.541 5.022 4.480 0.002 0.000 0.272 304 M C -1.470 174.839 176.300 0.014 0.000 1.232 304 M CA -1.083 54.241 55.300 0.039 0.000 0.849 304 M CB 1.900 34.522 32.600 0.038 0.000 1.695 304 M HN 0.223 nan 8.290 nan 0.000 0.481 305 K N 1.203 121.609 120.400 0.010 0.000 2.485 305 K HA 0.086 4.407 4.320 0.002 0.000 0.277 305 K C 0.869 177.452 176.600 -0.029 0.000 0.990 305 K CA 0.044 56.323 56.287 -0.014 0.000 0.994 305 K CB 0.905 33.400 32.500 -0.008 0.000 0.906 305 K HN 0.645 nan 8.250 nan 0.000 0.488 306 R N 1.853 122.313 120.500 -0.067 0.000 2.103 306 R HA -0.210 4.131 4.340 0.002 0.000 0.242 306 R C 2.002 178.261 176.300 -0.068 0.000 1.142 306 R CA 2.382 58.418 56.100 -0.106 0.000 0.960 306 R CB -0.193 29.962 30.300 -0.242 0.000 0.858 306 R HN 0.815 nan 8.270 nan 0.000 0.439 307 S N -0.444 115.228 115.700 -0.047 0.000 2.382 307 S HA -0.100 4.371 4.470 0.002 0.000 0.228 307 S C 2.031 176.630 174.600 -0.002 0.000 1.027 307 S CA 1.436 59.628 58.200 -0.014 0.000 0.991 307 S CB -0.474 62.726 63.200 -0.001 0.000 0.823 307 S HN 0.177 nan 8.310 nan 0.000 0.469 308 V N 2.577 122.490 119.914 -0.001 0.000 2.323 308 V HA -0.049 4.072 4.120 0.002 0.000 0.244 308 V C 3.169 179.267 176.094 0.006 0.000 1.041 308 V CA 1.488 63.792 62.300 0.008 0.000 1.025 308 V CB -1.558 30.275 31.823 0.017 0.000 0.656 308 V HN 0.655 nan 8.190 nan 0.000 0.451 309 A N -0.378 122.442 122.820 -0.000 0.000 1.917 309 A HA -0.282 4.039 4.320 0.002 0.000 0.219 309 A C 2.262 179.848 177.584 0.003 0.000 1.182 309 A CA 2.449 54.487 52.037 0.000 0.000 0.633 309 A CB -0.513 18.482 19.000 -0.008 0.000 0.819 309 A HN 0.501 nan 8.150 nan 0.000 0.448 310 M N -1.424 118.176 119.600 -0.000 0.000 2.132 310 M HA -0.169 4.313 4.480 0.002 0.000 0.263 310 M C 2.515 178.823 176.300 0.014 0.000 1.065 310 M CA 1.648 56.954 55.300 0.010 0.000 1.122 310 M CB -0.364 32.245 32.600 0.016 0.000 1.365 310 M HN 0.501 nan 8.290 nan 0.000 0.411 311 Q N 1.297 121.105 119.800 0.012 0.000 2.135 311 Q HA -0.174 4.167 4.340 0.002 0.000 0.204 311 Q C 1.352 177.359 176.000 0.011 0.000 0.981 311 Q CA 1.662 57.472 55.803 0.013 0.000 0.856 311 Q CB -0.045 28.701 28.738 0.013 0.000 0.902 311 Q HN 0.486 nan 8.270 nan 0.000 0.425 312 K N -1.198 119.208 120.400 0.010 0.000 2.426 312 K HA 0.087 4.408 4.320 0.002 0.000 0.193 312 K C 0.816 177.422 176.600 0.010 0.000 1.028 312 K CA 0.484 56.777 56.287 0.009 0.000 1.047 312 K CB 0.198 32.704 32.500 0.009 0.000 0.821 312 K HN 0.379 nan 8.250 nan 0.000 0.513 313 G N 2.041 110.849 108.800 0.012 0.000 2.221 313 G HA2 -0.264 3.697 3.960 0.002 0.000 0.265 313 G HA3 -0.264 3.697 3.960 0.002 0.000 0.265 313 G C -0.154 174.755 174.900 0.014 0.000 1.041 313 G CA -0.075 45.033 45.100 0.013 0.000 0.807 313 G HN 0.178 nan 8.290 nan 0.000 0.502 314 L N 0.704 121.935 121.223 0.013 0.000 2.265 314 L HA 0.373 4.714 4.340 0.002 0.000 0.288 314 L C -1.668 175.209 176.870 0.013 0.000 1.058 314 L CA -2.088 52.761 54.840 0.015 0.000 0.809 314 L CB 1.064 43.133 42.059 0.016 0.000 1.179 314 L HN -0.090 nan 8.230 nan 0.000 0.429 315 P HA 0.032 nan 4.420 nan 0.000 0.268 315 P C -0.584 176.716 177.300 0.001 0.000 1.204 315 P CA -0.222 62.884 63.100 0.010 0.000 0.768 315 P CB 0.659 32.367 31.700 0.014 0.000 0.842 316 V N 4.927 124.838 119.914 -0.005 0.000 2.455 316 V HA 0.007 4.128 4.120 0.002 0.000 0.273 316 V C 1.463 177.537 176.094 -0.033 0.000 1.045 316 V CA 0.057 62.347 62.300 -0.016 0.000 0.976 316 V CB 0.902 32.715 31.823 -0.017 0.000 0.993 316 V HN 0.529 nan 8.190 nan 0.000 0.475 317 L N 5.141 126.331 121.223 -0.055 0.000 2.162 317 L HA 0.527 4.868 4.340 0.002 0.000 0.205 317 L C 0.906 177.715 176.870 -0.101 0.000 1.086 317 L CA 1.788 56.562 54.840 -0.110 0.000 0.778 317 L CB -0.179 41.769 42.059 -0.185 0.000 0.928 317 L HN 0.755 nan 8.230 nan 0.000 0.446 318 G N -2.021 106.748 108.800 -0.051 0.000 2.623 318 G HA2 0.538 4.499 3.960 0.002 0.000 0.290 318 G HA3 0.538 4.499 3.960 0.002 0.000 0.290 318 G C -2.070 172.879 174.900 0.081 0.000 1.437 318 G CA -0.291 44.811 45.100 0.003 0.000 0.798 318 G HN -0.129 nan 8.290 nan 0.000 0.488 319 V N 0.659 120.659 119.914 0.142 0.000 2.487 319 V HA 0.490 4.611 4.120 0.002 0.000 0.298 319 V C -0.617 175.633 176.094 0.258 0.000 1.028 319 V CA -0.751 61.645 62.300 0.161 0.000 0.860 319 V CB 1.521 33.393 31.823 0.081 0.000 0.991 319 V HN 0.745 nan 8.190 nan 0.000 0.427 320 F N 5.481 125.508 119.950 0.130 0.000 2.495 320 F HA 0.409 4.938 4.527 0.002 0.000 0.365 320 F C 1.138 176.893 175.800 -0.074 0.000 1.090 320 F CA 0.293 58.291 58.000 -0.004 0.000 1.235 320 F CB 0.600 39.600 39.000 -0.001 0.000 1.119 320 F HN 0.441 nan 8.300 nan 0.000 0.562 321 R N 2.228 122.132 120.500 -0.993 0.000 2.107 321 R HA 0.231 4.572 4.340 0.002 0.000 0.195 321 R C 0.113 175.902 176.300 -0.852 0.000 1.214 321 R CA 1.200 56.917 56.100 -0.640 0.000 1.129 321 R CB -0.409 29.697 30.300 -0.324 0.000 1.045 321 R HN 0.738 nan 8.270 nan 0.000 0.489 322 T N -2.160 111.798 114.554 -0.993 0.000 2.864 322 T HA 0.646 4.997 4.350 0.002 0.000 0.299 322 T C -1.078 173.432 174.700 -0.317 0.000 1.166 322 T CA -0.688 61.109 62.100 -0.506 0.000 1.007 322 T CB 2.230 70.938 68.868 -0.267 0.000 1.219 322 T HN 0.022 nan 8.240 nan 0.000 0.506 323 F N 0.692 120.577 119.950 -0.108 0.000 2.581 323 F HA 0.768 5.296 4.527 0.001 0.000 0.311 323 F C -1.334 174.471 175.800 0.008 0.000 1.113 323 F CA -0.652 57.356 58.000 0.013 0.000 0.935 323 F CB 1.696 40.825 39.000 0.215 0.000 1.232 323 F HN 1.109 nan 8.300 nan 0.000 0.445 324 A N 3.798 126.134 122.820 -0.808 0.000 2.393 324 A HA 0.941 5.262 4.320 0.002 0.000 0.306 324 A C -1.707 175.327 177.584 -0.915 0.000 1.050 324 A CA -0.267 51.387 52.037 -0.638 0.000 0.724 324 A CB 1.310 20.121 19.000 -0.315 0.000 1.248 324 A HN 1.563 nan 8.150 nan 0.000 0.424 325 A N 1.588 124.097 122.820 -0.518 0.000 2.357 325 A HA 0.695 5.016 4.320 0.002 0.000 0.295 325 A C -0.418 177.100 177.584 -0.110 0.000 1.121 325 A CA -0.166 51.708 52.037 -0.272 0.000 0.742 325 A CB 0.798 19.761 19.000 -0.063 0.000 1.181 325 A HN 2.201 nan 8.150 nan 0.000 0.454 326 V N 0.268 120.134 119.914 -0.080 0.000 2.914 326 V HA 0.992 5.113 4.120 0.002 0.000 0.314 326 V C 0.341 176.430 176.094 -0.008 0.000 1.084 326 V CA -0.216 62.060 62.300 -0.041 0.000 0.963 326 V CB 1.488 33.282 31.823 -0.049 0.000 1.025 326 V HN 1.281 nan 8.190 nan 0.000 0.432 327 G N 1.352 110.154 108.800 0.004 0.000 2.400 327 G HA2 0.672 4.634 3.960 0.002 0.000 0.301 327 G HA3 0.672 4.634 3.960 0.002 0.000 0.301 327 G C -0.398 174.514 174.900 0.020 0.000 1.154 327 G CA 0.010 45.120 45.100 0.018 0.000 0.852 327 G HN 1.869 nan 8.290 nan 0.000 0.511 328 V N -0.944 118.988 119.914 0.029 0.000 3.167 328 V HA 0.633 4.754 4.120 0.002 0.000 0.310 328 V C -0.535 175.581 176.094 0.036 0.000 1.207 328 V CA -1.325 60.996 62.300 0.034 0.000 1.059 328 V CB 1.820 33.667 31.823 0.041 0.000 1.079 328 V HN 0.579 nan 8.190 nan 0.000 0.446 329 D N 1.797 122.219 120.400 0.037 0.000 2.451 329 D HA 0.229 4.870 4.640 0.002 0.000 0.254 329 D C -1.631 174.686 176.300 0.028 0.000 1.204 329 D CA -1.346 52.672 54.000 0.030 0.000 0.896 329 D CB 1.641 42.456 40.800 0.026 0.000 1.136 329 D HN 0.390 nan 8.370 nan 0.000 0.499 330 P HA -0.130 nan 4.420 nan 0.000 0.217 330 P C 0.889 178.194 177.300 0.008 0.000 1.148 330 P CA 1.463 64.579 63.100 0.025 0.000 0.828 330 P CB 0.117 31.833 31.700 0.027 0.000 0.783 331 A N -0.249 122.569 122.820 -0.004 0.000 2.067 331 A HA -0.071 4.250 4.320 0.002 0.000 0.219 331 A C 1.547 179.109 177.584 -0.037 0.000 1.158 331 A CA 1.083 53.103 52.037 -0.028 0.000 0.661 331 A CB -1.145 17.833 19.000 -0.036 0.000 0.801 331 A HN 0.384 nan 8.150 nan 0.000 0.452 332 I N -3.539 117.025 120.570 -0.010 0.000 2.944 332 I HA 0.294 4.465 4.170 0.002 0.000 0.334 332 I C 0.911 177.048 176.117 0.033 0.000 1.420 332 I CA -0.483 60.820 61.300 0.004 0.000 0.856 332 I CB 0.373 38.392 38.000 0.032 0.000 2.091 332 I HN 0.177 nan 8.210 nan 0.000 0.571 333 M N 0.323 119.942 119.600 0.032 0.000 2.267 333 M HA 0.143 4.624 4.480 0.002 0.000 0.263 333 M C 1.804 178.154 176.300 0.084 0.000 1.063 333 M CA 2.089 57.425 55.300 0.060 0.000 1.090 333 M CB -1.362 31.280 32.600 0.069 0.000 1.392 333 M HN 0.299 nan 8.290 nan 0.000 0.422 334 G N 1.842 110.696 108.800 0.090 0.000 2.501 334 G HA2 -0.108 3.853 3.960 0.002 0.000 0.220 334 G HA3 -0.108 3.853 3.960 0.002 0.000 0.220 334 G C 1.517 176.492 174.900 0.125 0.000 1.114 334 G CA 1.004 46.182 45.100 0.131 0.000 0.757 334 G HN 0.855 nan 8.290 nan 0.000 0.559 335 I N -1.212 119.417 120.570 0.098 0.000 3.176 335 I HA 0.202 4.373 4.170 0.002 0.000 0.275 335 I C 2.288 178.457 176.117 0.087 0.000 1.298 335 I CA 0.597 61.973 61.300 0.126 0.000 1.445 335 I CB -0.503 37.557 38.000 0.099 0.000 1.075 335 I HN -0.000 nan 8.210 nan 0.000 0.482 336 G N 2.848 111.690 108.800 0.071 0.000 2.649 336 G HA2 -0.256 3.705 3.960 0.002 0.000 0.220 336 G HA3 -0.256 3.705 3.960 0.002 0.000 0.220 336 G C -0.448 174.464 174.900 0.020 0.000 1.189 336 G CA 1.490 46.618 45.100 0.046 0.000 0.777 336 G HN 0.408 nan 8.290 nan 0.000 0.602 337 P HA 0.013 nan 4.420 nan 0.000 0.220 337 P C 2.040 179.306 177.300 -0.056 0.000 1.148 337 P CA 1.729 64.820 63.100 -0.014 0.000 0.803 337 P CB -0.182 31.507 31.700 -0.018 0.000 0.782 338 A N -0.942 121.838 122.820 -0.067 0.000 2.070 338 A HA -0.106 4.215 4.320 0.002 0.000 0.220 338 A C 2.091 179.632 177.584 -0.072 0.000 1.159 338 A CA 1.627 53.595 52.037 -0.115 0.000 0.656 338 A CB -1.291 17.626 19.000 -0.138 0.000 0.800 338 A HN 0.094 nan 8.150 nan 0.000 0.453 339 V N -1.432 118.459 119.914 -0.038 0.000 2.672 339 V HA 0.069 4.190 4.120 0.002 0.000 0.242 339 V C 2.802 178.867 176.094 -0.049 0.000 1.059 339 V CA 1.171 63.450 62.300 -0.035 0.000 1.081 339 V CB -0.683 31.131 31.823 -0.014 0.000 0.752 339 V HN 0.500 nan 8.190 nan 0.000 0.472 340 A N 0.237 123.026 122.820 -0.051 0.000 1.929 340 A HA -0.050 4.271 4.320 0.002 0.000 0.216 340 A C 2.151 179.690 177.584 -0.074 0.000 1.176 340 A CA 1.391 53.380 52.037 -0.080 0.000 0.628 340 A CB -0.436 18.512 19.000 -0.087 0.000 0.816 340 A HN 0.454 nan 8.150 nan 0.000 0.444 341 I N 0.004 120.550 120.570 -0.041 0.000 2.142 341 I HA -0.164 4.007 4.170 0.002 0.000 0.240 341 I C -0.585 175.516 176.117 -0.027 0.000 1.078 341 I CA 1.389 62.685 61.300 -0.006 0.000 1.343 341 I CB -1.088 36.937 38.000 0.041 0.000 1.046 341 I HN 0.192 nan 8.210 nan 0.000 0.405 342 P HA -0.182 nan 4.420 nan 0.000 0.216 342 P C 1.457 178.719 177.300 -0.063 0.000 1.150 342 P CA 1.847 64.917 63.100 -0.050 0.000 0.837 342 P CB -0.035 31.633 31.700 -0.054 0.000 0.786 343 A N -0.038 122.739 122.820 -0.072 0.000 1.877 343 A HA -0.110 4.211 4.320 0.002 0.000 0.216 343 A C 2.322 179.845 177.584 -0.101 0.000 1.186 343 A CA 2.166 54.153 52.037 -0.083 0.000 0.620 343 A CB -1.585 17.360 19.000 -0.092 0.000 0.822 343 A HN 0.199 nan 8.150 nan 0.000 0.443 344 A N -0.781 121.969 122.820 -0.117 0.000 1.929 344 A HA 0.091 4.412 4.320 0.002 0.000 0.216 344 A C 2.205 179.705 177.584 -0.141 0.000 1.176 344 A CA 1.598 53.551 52.037 -0.140 0.000 0.628 344 A CB -0.741 18.168 19.000 -0.152 0.000 0.816 344 A HN 0.350 nan 8.150 nan 0.000 0.444 345 V N 0.307 120.151 119.914 -0.117 0.000 2.358 345 V HA -0.239 3.882 4.120 0.002 0.000 0.246 345 V C 2.521 178.533 176.094 -0.136 0.000 1.047 345 V CA 2.283 64.502 62.300 -0.134 0.000 1.035 345 V CB -0.612 31.159 31.823 -0.087 0.000 0.658 345 V HN 0.699 nan 8.190 nan 0.000 0.452 346 K N 0.603 120.941 120.400 -0.103 0.000 2.063 346 K HA -0.189 4.132 4.320 0.002 0.000 0.208 346 K C 2.138 178.680 176.600 -0.097 0.000 1.048 346 K CA 1.650 57.882 56.287 -0.092 0.000 0.928 346 K CB -0.362 32.095 32.500 -0.071 0.000 0.713 346 K HN 0.412 nan 8.250 nan 0.000 0.442 347 A N 0.744 123.504 122.820 -0.100 0.000 2.024 347 A HA -0.074 4.247 4.320 0.002 0.000 0.220 347 A C 2.122 179.638 177.584 -0.113 0.000 1.164 347 A CA 1.745 53.726 52.037 -0.094 0.000 0.643 347 A CB -0.560 18.387 19.000 -0.089 0.000 0.806 347 A HN 0.486 nan 8.150 nan 0.000 0.451 348 A N -1.921 120.806 122.820 -0.155 0.000 2.251 348 A HA 0.417 4.738 4.320 0.002 0.000 0.209 348 A C 1.776 179.249 177.584 -0.184 0.000 1.187 348 A CA 1.143 53.065 52.037 -0.193 0.000 0.823 348 A CB -0.854 17.979 19.000 -0.278 0.000 0.846 348 A HN 1.855 nan 8.150 nan 0.000 0.486 349 G N -1.343 107.370 108.800 -0.146 0.000 2.148 349 G HA2 -0.214 3.747 3.960 0.002 0.000 0.254 349 G HA3 -0.214 3.747 3.960 0.002 0.000 0.254 349 G C 0.067 174.878 174.900 -0.149 0.000 0.981 349 G CA 0.566 45.593 45.100 -0.123 0.000 0.670 349 G HN 0.456 nan 8.290 nan 0.000 0.528 350 L N -0.630 120.477 121.223 -0.193 0.000 2.335 350 L HA 0.777 5.118 4.340 0.002 0.000 0.268 350 L C 0.334 177.123 176.870 -0.136 0.000 1.016 350 L CA -1.252 53.463 54.840 -0.209 0.000 0.805 350 L CB 1.062 42.909 42.059 -0.354 0.000 1.311 350 L HN -0.017 nan 8.230 nan 0.000 0.456 351 E N 0.109 120.244 120.200 -0.108 0.000 2.249 351 E HA 0.307 4.658 4.350 0.002 0.000 0.263 351 E C 0.773 177.349 176.600 -0.041 0.000 0.950 351 E CA -0.668 55.693 56.400 -0.064 0.000 0.827 351 E CB 2.070 31.744 29.700 -0.043 0.000 1.220 351 E HN 0.469 nan 8.360 nan 0.000 0.411 352 L N 0.569 121.788 121.223 -0.007 0.000 2.079 352 L HA -0.225 4.116 4.340 0.002 0.000 0.210 352 L C 1.404 178.325 176.870 0.085 0.000 1.081 352 L CA 1.190 56.064 54.840 0.057 0.000 0.752 352 L CB -0.251 41.834 42.059 0.043 0.000 0.896 352 L HN 0.403 nan 8.230 nan 0.000 0.433 353 D N -0.141 120.284 120.400 0.041 0.000 2.309 353 D HA -0.152 4.489 4.640 0.002 0.000 0.212 353 D C 1.513 177.842 176.300 0.048 0.000 0.968 353 D CA 0.913 54.942 54.000 0.049 0.000 0.882 353 D CB -0.160 40.654 40.800 0.024 0.000 0.918 353 D HN 0.361 nan 8.370 nan 0.000 0.503 354 D N -0.186 120.224 120.400 0.017 0.000 2.355 354 D HA -0.019 4.622 4.640 0.002 0.000 0.218 354 D C 0.613 176.941 176.300 0.046 0.000 1.004 354 D CA 0.091 54.102 54.000 0.017 0.000 0.880 354 D CB 0.763 41.520 40.800 -0.073 0.000 0.911 354 D HN 0.180 nan 8.370 nan 0.000 0.528 355 I N 1.878 122.450 120.570 0.002 0.000 2.371 355 I HA 0.036 4.207 4.170 0.002 0.000 0.290 355 I C 1.111 177.183 176.117 -0.075 0.000 1.028 355 I CA -0.111 61.127 61.300 -0.102 0.000 1.345 355 I CB 1.229 39.004 38.000 -0.376 0.000 1.407 355 I HN -0.202 nan 8.210 nan 0.000 0.501 356 D N 4.767 125.129 120.400 -0.064 0.000 2.355 356 D HA 0.130 4.771 4.640 0.002 0.000 0.206 356 D C 0.199 176.484 176.300 -0.026 0.000 1.010 356 D CA 0.670 54.665 54.000 -0.009 0.000 0.875 356 D CB 1.153 41.958 40.800 0.009 0.000 0.966 356 D HN 0.210 nan 8.370 nan 0.000 0.512 357 L N -0.044 121.082 121.223 -0.162 0.000 2.505 357 L HA 0.398 4.739 4.340 0.002 0.000 0.259 357 L C -1.939 174.782 176.870 -0.248 0.000 0.952 357 L CA -0.611 54.189 54.840 -0.067 0.000 0.840 357 L CB 2.187 44.238 42.059 -0.013 0.000 1.358 357 L HN -0.308 nan 8.230 nan 0.000 0.409 358 F N 2.431 122.427 119.950 0.077 0.000 2.551 358 F HA 0.570 5.098 4.527 0.001 0.000 0.316 358 F C 0.036 175.897 175.800 0.102 0.000 1.089 358 F CA -0.595 57.457 58.000 0.085 0.000 0.915 358 F CB 2.232 41.270 39.000 0.063 0.000 1.186 358 F HN 0.274 nan 8.300 nan 0.000 0.456 359 E N 4.377 124.746 120.200 0.283 0.000 2.121 359 E HA 0.376 4.727 4.350 0.002 0.000 0.255 359 E C -0.809 175.933 176.600 0.237 0.000 0.906 359 E CA -0.135 56.399 56.400 0.224 0.000 0.745 359 E CB 1.580 31.371 29.700 0.153 0.000 1.155 359 E HN 0.510 nan 8.360 nan 0.000 0.424 360 I N 2.676 123.408 120.570 0.270 0.000 2.330 360 I HA 0.144 4.315 4.170 0.002 0.000 0.289 360 I C 0.507 176.776 176.117 0.253 0.000 1.001 360 I CA -0.876 60.571 61.300 0.245 0.000 1.193 360 I CB 0.990 39.103 38.000 0.189 0.000 1.345 360 I HN 0.164 nan 8.210 nan 0.000 0.461 361 N N 5.139 123.918 118.700 0.132 0.000 2.458 361 N HA -0.038 4.703 4.740 0.002 0.000 0.258 361 N C -0.137 175.393 175.510 0.034 0.000 1.219 361 N CA 0.386 53.441 53.050 0.008 0.000 0.902 361 N CB 0.599 39.013 38.487 -0.121 0.000 1.076 361 N HN 0.462 nan 8.380 nan 0.000 0.455 362 E N 2.504 122.639 120.200 -0.110 0.000 2.110 362 E HA 0.169 4.520 4.350 0.002 0.000 0.300 362 E C 0.535 177.025 176.600 -0.183 0.000 1.278 362 E CA -0.406 55.900 56.400 -0.157 0.000 1.365 362 E CB 0.017 29.518 29.700 -0.331 0.000 1.283 362 E HN 0.648 nan 8.360 nan 0.000 0.490 363 A N 1.933 124.658 122.820 -0.158 0.000 1.877 363 A HA -0.066 4.255 4.320 0.002 0.000 0.216 363 A C 0.375 177.583 177.584 -0.626 0.000 1.186 363 A CA 1.157 52.993 52.037 -0.334 0.000 0.620 363 A CB 0.069 18.989 19.000 -0.132 0.000 0.822 363 A HN 0.377 nan 8.150 nan 0.000 0.443 364 F N -4.047 115.951 119.950 0.080 0.000 2.591 364 F HA 0.580 5.108 4.527 0.001 0.000 0.309 364 F C 1.012 176.887 175.800 0.125 0.000 1.098 364 F CA -0.454 57.601 58.000 0.091 0.000 0.937 364 F CB 1.629 40.678 39.000 0.082 0.000 1.250 364 F HN 0.076 nan 8.300 nan 0.000 0.447 365 A N 1.070 124.057 122.820 0.278 0.000 1.940 365 A HA -0.186 4.135 4.320 0.002 0.000 0.219 365 A C 2.239 179.998 177.584 0.293 0.000 1.176 365 A CA 2.405 54.589 52.037 0.245 0.000 0.631 365 A CB -1.074 18.029 19.000 0.172 0.000 0.814 365 A HN 0.857 nan 8.150 nan 0.000 0.446 366 S N 0.836 116.697 115.700 0.267 0.000 2.359 366 S HA -0.355 4.116 4.470 0.002 0.000 0.223 366 S C 1.976 176.718 174.600 0.237 0.000 1.039 366 S CA 1.842 60.169 58.200 0.210 0.000 1.042 366 S CB -0.782 62.497 63.200 0.131 0.000 0.915 366 S HN 0.786 nan 8.310 nan 0.000 0.439 367 Q N 0.407 120.367 119.800 0.265 0.000 2.187 367 Q HA 0.178 4.519 4.340 0.002 0.000 0.199 367 Q C 1.767 177.909 176.000 0.236 0.000 0.957 367 Q CA 0.954 56.908 55.803 0.252 0.000 0.857 367 Q CB -1.015 27.866 28.738 0.238 0.000 0.929 367 Q HN 0.566 nan 8.270 nan 0.000 0.453 368 F N 1.148 121.171 119.950 0.121 0.000 2.075 368 F HA -0.144 4.384 4.527 0.001 0.000 0.297 368 F C 1.786 177.601 175.800 0.026 0.000 1.113 368 F CA 1.413 59.445 58.000 0.055 0.000 1.218 368 F CB -0.260 38.765 39.000 0.042 0.000 0.984 368 F HN -0.028 nan 8.300 nan 0.000 0.472 369 V N -0.061 119.964 119.914 0.185 0.000 2.343 369 V HA -0.324 3.797 4.120 0.002 0.000 0.247 369 V C 2.117 178.169 176.094 -0.070 0.000 1.051 369 V CA 2.216 64.544 62.300 0.046 0.000 1.036 369 V CB -1.198 30.726 31.823 0.169 0.000 0.654 369 V HN 0.603 nan 8.190 nan 0.000 0.451 370 Y N 0.443 120.691 120.300 -0.086 0.000 2.128 370 Y HA -0.314 4.237 4.550 0.002 0.000 0.284 370 Y C 2.563 178.311 175.900 -0.253 0.000 1.154 370 Y CA 1.925 59.928 58.100 -0.163 0.000 1.149 370 Y CB -0.831 37.523 38.460 -0.176 0.000 0.976 370 Y HN 0.251 nan 8.280 nan 0.000 0.505 371 C N 0.731 119.780 119.300 -0.419 0.000 2.429 371 C HA -0.130 4.331 4.460 0.002 0.000 0.277 371 C C 2.827 177.481 174.990 -0.560 0.000 1.262 371 C CA 1.407 60.109 59.018 -0.526 0.000 1.733 371 C CB -1.336 26.229 27.740 -0.291 0.000 2.010 371 C HN 0.615 nan 8.230 nan 0.000 0.483 372 R N 1.240 121.392 120.500 -0.579 0.000 2.083 372 R HA -0.139 4.202 4.340 0.002 0.000 0.237 372 R C 1.887 177.942 176.300 -0.409 0.000 1.137 372 R CA 1.974 57.748 56.100 -0.544 0.000 0.951 372 R CB -0.299 29.642 30.300 -0.597 0.000 0.851 372 R HN 0.511 nan 8.270 nan 0.000 0.434 373 N N 0.768 119.244 118.700 -0.373 0.000 2.142 373 N HA -0.164 4.577 4.740 0.002 0.000 0.186 373 N C 1.560 176.861 175.510 -0.348 0.000 1.023 373 N CA 1.218 54.093 53.050 -0.291 0.000 0.852 373 N CB -0.292 38.072 38.487 -0.205 0.000 0.998 373 N HN 0.119 nan 8.380 nan 0.000 0.424 374 K N 1.309 121.373 120.400 -0.559 0.000 2.063 374 K HA 0.038 4.359 4.320 0.002 0.000 0.208 374 K C 1.656 178.043 176.600 -0.354 0.000 1.048 374 K CA 1.041 56.998 56.287 -0.551 0.000 0.928 374 K CB -0.362 31.565 32.500 -0.955 0.000 0.713 374 K HN 0.168 nan 8.250 nan 0.000 0.442 375 L N -0.768 120.240 121.223 -0.358 0.000 2.554 375 L HA 0.184 4.525 4.340 0.002 0.000 0.226 375 L C 0.994 177.734 176.870 -0.216 0.000 1.137 375 L CA 0.361 55.042 54.840 -0.265 0.000 0.863 375 L CB -0.292 41.591 42.059 -0.292 0.000 0.985 375 L HN 0.542 nan 8.230 nan 0.000 0.451 376 G N 1.146 109.813 108.800 -0.221 0.000 2.249 376 G HA2 -0.281 3.680 3.960 0.002 0.000 0.273 376 G HA3 -0.281 3.680 3.960 0.002 0.000 0.273 376 G C 0.148 174.954 174.900 -0.157 0.000 1.036 376 G CA -0.041 44.962 45.100 -0.162 0.000 0.824 376 G HN 0.249 nan 8.290 nan 0.000 0.504 377 L N -0.063 121.022 121.223 -0.231 0.000 2.395 377 L HA 0.351 4.692 4.340 0.002 0.000 0.269 377 L C 0.753 177.532 176.870 -0.152 0.000 1.133 377 L CA -0.868 53.828 54.840 -0.240 0.000 0.812 377 L CB 0.635 42.394 42.059 -0.501 0.000 1.125 377 L HN 0.136 nan 8.230 nan 0.000 0.452 378 D N 3.252 123.611 120.400 -0.068 0.000 2.382 378 D HA 0.064 4.705 4.640 0.002 0.000 0.259 378 D C -1.663 174.630 176.300 -0.012 0.000 1.224 378 D CA -1.715 52.275 54.000 -0.017 0.000 0.894 378 D CB 1.407 42.229 40.800 0.036 0.000 1.127 378 D HN 0.186 nan 8.370 nan 0.000 0.487 379 P HA -0.125 nan 4.420 nan 0.000 0.218 379 P C 0.760 178.100 177.300 0.067 0.000 1.146 379 P CA 0.831 63.946 63.100 0.025 0.000 0.813 379 P CB 0.304 32.025 31.700 0.036 0.000 0.778 380 E N -0.572 119.664 120.200 0.060 0.000 2.478 380 E HA -0.062 4.289 4.350 0.002 0.000 0.198 380 E C 1.169 177.825 176.600 0.094 0.000 1.046 380 E CA 0.714 57.156 56.400 0.069 0.000 0.870 380 E CB -0.149 29.582 29.700 0.051 0.000 0.818 380 E HN 0.417 nan 8.360 nan 0.000 0.527 381 K N 0.170 120.646 120.400 0.127 0.000 2.358 381 K HA 0.257 4.578 4.320 0.002 0.000 0.197 381 K C 0.386 177.151 176.600 0.275 0.000 1.025 381 K CA 0.042 56.448 56.287 0.199 0.000 1.104 381 K CB 0.854 33.522 32.500 0.280 0.000 0.855 381 K HN 0.007 nan 8.250 nan 0.000 0.531 382 I N 1.805 122.504 120.570 0.213 0.000 2.433 382 I HA 0.137 4.308 4.170 0.002 0.000 0.292 382 I C -0.678 175.575 176.117 0.227 0.000 1.001 382 I CA -0.954 60.499 61.300 0.254 0.000 1.119 382 I CB 1.556 39.676 38.000 0.200 0.000 1.289 382 I HN 0.083 nan 8.210 nan 0.000 0.438 383 N N 3.355 122.187 118.700 0.219 0.000 2.686 383 N HA -0.146 4.595 4.740 0.002 0.000 0.261 383 N C 0.944 176.517 175.510 0.106 0.000 1.001 383 N CA 0.974 54.112 53.050 0.146 0.000 0.764 383 N CB -0.947 37.594 38.487 0.090 0.000 0.898 383 N HN 0.677 nan 8.380 nan 0.000 0.544 384 V N -3.038 116.938 119.914 0.104 0.000 2.913 384 V HA -0.059 4.062 4.120 0.002 0.000 0.260 384 V C 1.259 177.374 176.094 0.035 0.000 1.098 384 V CA 1.458 63.799 62.300 0.068 0.000 1.121 384 V CB 0.037 31.896 31.823 0.059 0.000 0.714 384 V HN 0.281 nan 8.190 nan 0.000 0.487 385 N N 1.435 120.167 118.700 0.054 0.000 2.273 385 N HA 0.440 5.182 4.740 0.002 0.000 0.231 385 N C 0.785 176.382 175.510 0.145 0.000 1.134 385 N CA 0.934 54.003 53.050 0.032 0.000 0.856 385 N CB 0.773 39.238 38.487 -0.037 0.000 1.068 385 N HN 0.849 nan 8.380 nan 0.000 0.510 386 G N -1.093 107.758 108.800 0.084 0.000 2.712 386 G HA2 0.168 4.129 3.960 0.002 0.000 0.683 386 G HA3 0.168 4.129 3.960 0.002 0.000 0.683 386 G C -0.221 174.687 174.900 0.014 0.000 1.320 386 G CA -0.579 44.544 45.100 0.038 0.000 0.847 386 G HN 0.510 nan 8.290 nan 0.000 0.553 387 G N -2.271 106.479 108.800 -0.085 0.000 2.911 387 G HA2 0.819 4.780 3.960 0.002 0.000 0.299 387 G HA3 0.819 4.780 3.960 0.002 0.000 0.299 387 G C 1.075 175.883 174.900 -0.153 0.000 1.283 387 G CA 1.070 46.103 45.100 -0.112 0.000 0.805 387 G HN 2.062 nan 8.290 nan 0.000 0.548 388 A N -0.568 122.157 122.820 -0.158 0.000 2.070 388 A HA 0.048 4.369 4.320 0.002 0.000 0.220 388 A C 2.293 179.792 177.584 -0.142 0.000 1.159 388 A CA 1.779 53.736 52.037 -0.132 0.000 0.656 388 A CB -0.539 18.370 19.000 -0.152 0.000 0.800 388 A HN 0.508 nan 8.150 nan 0.000 0.453 389 M N -1.050 118.435 119.600 -0.191 0.000 2.296 389 M HA -0.119 4.362 4.480 0.002 0.000 0.265 389 M C 2.294 178.423 176.300 -0.285 0.000 1.064 389 M CA 1.423 56.621 55.300 -0.169 0.000 1.109 389 M CB -0.168 32.346 32.600 -0.144 0.000 1.396 389 M HN 0.516 nan 8.290 nan 0.000 0.430 390 A N 0.075 122.630 122.820 -0.443 0.000 1.963 390 A HA 0.116 4.437 4.320 0.002 0.000 0.207 390 A C 1.798 179.235 177.584 -0.245 0.000 1.243 390 A CA 0.373 52.008 52.037 -0.671 0.000 0.728 390 A CB -0.225 18.361 19.000 -0.690 0.000 0.895 390 A HN 0.586 nan 8.150 nan 0.000 0.467 391 I N -4.624 115.848 120.570 -0.163 0.000 4.070 391 I HA 0.568 4.739 4.170 0.002 0.000 0.328 391 I C 0.812 176.887 176.117 -0.071 0.000 1.298 391 I CA 0.337 61.572 61.300 -0.107 0.000 1.173 391 I CB 0.378 38.294 38.000 -0.139 0.000 1.051 391 I HN 0.440 nan 8.210 nan 0.000 0.409 392 G N 1.760 110.527 108.800 -0.054 0.000 2.612 392 G HA2 -0.139 3.822 3.960 0.002 0.000 0.686 392 G HA3 -0.139 3.822 3.960 0.002 0.000 0.686 392 G C -1.132 173.809 174.900 0.068 0.000 1.274 392 G CA -0.190 44.912 45.100 0.003 0.000 0.849 392 G HN 0.713 nan 8.290 nan 0.000 0.595 393 H N 0.838 119.883 119.070 -0.042 0.000 2.490 393 H HA 0.558 5.115 4.556 0.002 0.000 0.230 393 H C -2.651 172.668 175.328 -0.014 0.000 1.417 393 H CA -1.961 54.065 56.048 -0.035 0.000 1.449 393 H CB 1.070 30.796 29.762 -0.061 0.000 1.649 393 H HN 0.410 nan 8.280 nan 0.000 0.519 394 P HA 0.041 nan 4.420 nan 0.000 0.274 394 P C 1.282 178.504 177.300 -0.130 0.000 1.291 394 P CA -0.086 62.971 63.100 -0.072 0.000 0.815 394 P CB 0.742 32.442 31.700 0.001 0.000 0.897 395 L N 2.741 123.787 121.223 -0.296 0.000 1.976 395 L HA -0.275 4.066 4.340 0.002 0.000 0.223 395 L C 2.600 179.449 176.870 -0.036 0.000 1.081 395 L CA 2.492 57.141 54.840 -0.319 0.000 0.784 395 L CB -1.675 40.249 42.059 -0.225 0.000 0.896 395 L HN 0.459 nan 8.230 nan 0.000 0.438 396 G N -1.151 107.636 108.800 -0.022 0.000 2.422 396 G HA2 -0.127 3.834 3.960 0.002 0.000 0.218 396 G HA3 -0.127 3.834 3.960 0.002 0.000 0.218 396 G C 1.715 176.636 174.900 0.035 0.000 1.140 396 G CA 0.759 45.868 45.100 0.016 0.000 0.775 396 G HN 0.514 nan 8.290 nan 0.000 0.545 397 A N 0.310 123.148 122.820 0.028 0.000 1.969 397 A HA 0.035 4.356 4.320 0.002 0.000 0.218 397 A C 2.492 180.118 177.584 0.070 0.000 1.169 397 A CA 2.244 54.304 52.037 0.038 0.000 0.635 397 A CB -0.830 18.186 19.000 0.027 0.000 0.810 397 A HN 0.265 nan 8.150 nan 0.000 0.445 398 T N -0.028 114.600 114.554 0.123 0.000 2.635 398 T HA -0.135 4.216 4.350 0.002 0.000 0.267 398 T C 1.965 176.729 174.700 0.107 0.000 1.040 398 T CA 1.788 63.974 62.100 0.144 0.000 1.156 398 T CB -0.706 68.324 68.868 0.270 0.000 0.863 398 T HN 0.598 nan 8.240 nan 0.000 0.430 399 G N 0.617 109.490 108.800 0.122 0.000 2.432 399 G HA2 -0.016 3.945 3.960 0.002 0.000 0.219 399 G HA3 -0.016 3.945 3.960 0.002 0.000 0.219 399 G C 1.729 176.691 174.900 0.104 0.000 1.135 399 G CA 0.976 46.153 45.100 0.128 0.000 0.767 399 G HN 0.603 nan 8.290 nan 0.000 0.550 400 A N 1.448 124.312 122.820 0.074 0.000 1.878 400 A HA 0.114 4.435 4.320 0.002 0.000 0.213 400 A C 2.343 179.945 177.584 0.031 0.000 1.192 400 A CA 1.781 53.847 52.037 0.048 0.000 0.619 400 A CB -0.314 18.706 19.000 0.032 0.000 0.837 400 A HN 0.415 nan 8.150 nan 0.000 0.446 401 R N -0.265 120.256 120.500 0.035 0.000 2.120 401 R HA -0.086 4.255 4.340 0.002 0.000 0.234 401 R C 1.703 178.015 176.300 0.019 0.000 1.123 401 R CA 2.105 58.219 56.100 0.023 0.000 0.975 401 R CB -1.851 28.458 30.300 0.015 0.000 0.866 401 R HN 0.343 nan 8.270 nan 0.000 0.446 402 C N 0.153 119.473 119.300 0.033 0.000 2.419 402 C HA 0.061 4.522 4.460 0.002 0.000 0.281 402 C C 2.625 177.613 174.990 -0.004 0.000 1.336 402 C CA 0.575 59.615 59.018 0.038 0.000 1.770 402 C CB -0.658 27.124 27.740 0.070 0.000 1.929 402 C HN 0.446 nan 8.230 nan 0.000 0.509 403 V N 1.275 121.160 119.914 -0.049 0.000 2.343 403 V HA -0.206 3.915 4.120 0.002 0.000 0.247 403 V C 2.678 178.655 176.094 -0.197 0.000 1.051 403 V CA 2.194 64.358 62.300 -0.226 0.000 1.036 403 V CB -1.164 30.504 31.823 -0.259 0.000 0.654 403 V HN 0.599 nan 8.190 nan 0.000 0.451 404 A N -0.141 122.636 122.820 -0.072 0.000 1.877 404 A HA -0.213 4.108 4.320 0.002 0.000 0.216 404 A C 2.414 180.069 177.584 0.118 0.000 1.186 404 A CA 2.471 54.523 52.037 0.025 0.000 0.620 404 A CB -1.031 18.007 19.000 0.064 0.000 0.822 404 A HN 0.488 nan 8.150 nan 0.000 0.443 405 T N 0.121 114.728 114.554 0.089 0.000 2.720 405 T HA -0.149 4.202 4.350 0.002 0.000 0.268 405 T C 1.853 176.614 174.700 0.101 0.000 1.037 405 T CA 1.579 63.766 62.100 0.145 0.000 1.144 405 T CB -0.383 68.570 68.868 0.141 0.000 0.864 405 T HN 0.328 nan 8.240 nan 0.000 0.444 406 L N 0.667 121.904 121.223 0.023 0.000 2.005 406 L HA 0.057 4.398 4.340 0.002 0.000 0.207 406 L C 2.219 179.053 176.870 -0.059 0.000 1.072 406 L CA 1.601 56.435 54.840 -0.011 0.000 0.744 406 L CB -0.508 41.520 42.059 -0.052 0.000 0.895 406 L HN 0.222 nan 8.230 nan 0.000 0.433 407 L N -1.330 119.802 121.223 -0.153 0.000 2.093 407 L HA -0.197 4.144 4.340 0.002 0.000 0.208 407 L C 2.648 179.392 176.870 -0.210 0.000 1.085 407 L CA 0.885 55.591 54.840 -0.223 0.000 0.755 407 L CB -0.912 40.937 42.059 -0.349 0.000 0.904 407 L HN 0.424 nan 8.230 nan 0.000 0.435 408 H N -0.738 118.293 119.070 -0.065 0.000 2.423 408 H HA -0.159 4.398 4.556 0.002 0.000 0.297 408 H C 2.099 177.414 175.328 -0.023 0.000 1.075 408 H CA 1.478 57.503 56.048 -0.038 0.000 1.342 408 H CB 0.262 30.013 29.762 -0.018 0.000 1.395 408 H HN 0.307 nan 8.280 nan 0.000 0.530 409 E N 0.963 121.214 120.200 0.085 0.000 2.072 409 E HA -0.094 4.257 4.350 0.002 0.000 0.190 409 E C 2.324 178.928 176.600 0.007 0.000 0.982 409 E CA 0.794 57.218 56.400 0.041 0.000 0.803 409 E CB -0.109 29.616 29.700 0.042 0.000 0.755 409 E HN 0.324 nan 8.360 nan 0.000 0.453 410 M N 0.248 119.837 119.600 -0.017 0.000 2.159 410 M HA -0.152 4.329 4.480 0.002 0.000 0.263 410 M C 2.351 178.626 176.300 -0.042 0.000 1.063 410 M CA 1.622 56.899 55.300 -0.038 0.000 1.110 410 M CB -0.275 32.289 32.600 -0.060 0.000 1.374 410 M HN 0.013 nan 8.290 nan 0.000 0.411 411 K N 0.690 121.061 120.400 -0.047 0.000 2.020 411 K HA -0.238 4.083 4.320 0.002 0.000 0.212 411 K C 2.171 178.765 176.600 -0.011 0.000 1.050 411 K CA 1.714 57.979 56.287 -0.037 0.000 0.929 411 K CB -0.195 32.282 32.500 -0.039 0.000 0.714 411 K HN 0.210 nan 8.250 nan 0.000 0.443 412 R N 0.505 121.008 120.500 0.006 0.000 2.120 412 R HA -0.063 4.278 4.340 0.002 0.000 0.234 412 R C 2.013 178.311 176.300 -0.005 0.000 1.123 412 R CA 1.296 57.400 56.100 0.006 0.000 0.975 412 R CB 0.035 30.341 30.300 0.009 0.000 0.866 412 R HN 0.201 nan 8.270 nan 0.000 0.446 413 R N -0.123 120.372 120.500 -0.009 0.000 2.307 413 R HA 0.102 4.443 4.340 0.002 0.000 0.199 413 R C 0.663 176.953 176.300 -0.016 0.000 1.000 413 R CA 0.446 56.539 56.100 -0.011 0.000 1.023 413 R CB 0.332 30.627 30.300 -0.008 0.000 0.908 413 R HN 0.419 nan 8.270 nan 0.000 0.473 414 G N 1.165 109.952 108.800 -0.022 0.000 2.796 414 G HA2 -0.301 3.660 3.960 0.002 0.000 0.571 414 G HA3 -0.301 3.660 3.960 0.002 0.000 0.571 414 G C 0.038 174.914 174.900 -0.040 0.000 1.370 414 G CA -0.247 44.838 45.100 -0.026 0.000 0.856 414 G HN 0.175 nan 8.290 nan 0.000 0.538 415 K N -0.272 120.103 120.400 -0.040 0.000 2.281 415 K HA -0.083 4.238 4.320 0.002 0.000 0.203 415 K C 1.681 178.242 176.600 -0.065 0.000 1.046 415 K CA 1.636 57.889 56.287 -0.056 0.000 0.938 415 K CB -0.076 32.397 32.500 -0.045 0.000 0.737 415 K HN 0.461 nan 8.250 nan 0.000 0.458 416 D N 0.093 120.466 120.400 -0.044 0.000 2.269 416 D HA -0.090 4.551 4.640 0.002 0.000 0.208 416 D C 0.384 176.658 176.300 -0.043 0.000 0.963 416 D CA 0.650 54.629 54.000 -0.036 0.000 0.864 416 D CB -0.095 40.696 40.800 -0.015 0.000 0.936 416 D HN 0.119 nan 8.370 nan 0.000 0.505 417 C N 2.320 121.589 119.300 -0.052 0.000 2.615 417 C HA 0.267 4.728 4.460 0.002 0.000 0.503 417 C C 1.932 176.856 174.990 -0.110 0.000 1.039 417 C CA -0.639 58.347 59.018 -0.053 0.000 1.226 417 C CB -1.739 25.979 27.740 -0.037 0.000 1.447 417 C HN 0.166 nan 8.230 nan 0.000 0.572 418 R N 1.285 121.685 120.500 -0.167 0.000 2.112 418 R HA 0.192 4.533 4.340 0.002 0.000 0.216 418 R C -0.349 175.595 176.300 -0.595 0.000 1.080 418 R CA 1.021 56.880 56.100 -0.402 0.000 0.996 418 R CB 0.191 30.181 30.300 -0.517 0.000 0.902 418 R HN 0.516 nan 8.270 nan 0.000 0.449 419 F N -0.627 119.290 119.950 -0.055 0.000 2.520 419 F HA 0.606 5.134 4.527 0.002 0.000 0.322 419 F C 0.438 176.161 175.800 -0.128 0.000 1.103 419 F CA -0.815 57.138 58.000 -0.079 0.000 0.926 419 F CB 2.249 41.191 39.000 -0.098 0.000 1.154 419 F HN -0.009 nan 8.300 nan 0.000 0.453 420 G N 1.196 110.058 108.800 0.103 0.000 2.619 420 G HA2 0.670 4.631 3.960 0.002 0.000 0.296 420 G HA3 0.670 4.631 3.960 0.002 0.000 0.296 420 G C -2.153 172.756 174.900 0.015 0.000 1.334 420 G CA -0.866 44.219 45.100 -0.025 0.000 0.934 420 G HN 0.486 nan 8.290 nan 0.000 0.476 421 V N 0.600 120.454 119.914 -0.100 0.000 2.656 421 V HA 0.536 4.657 4.120 0.002 0.000 0.307 421 V C -0.392 175.814 176.094 0.187 0.000 1.051 421 V CA -0.672 61.650 62.300 0.036 0.000 0.893 421 V CB 1.928 33.717 31.823 -0.057 0.000 0.999 421 V HN 0.591 nan 8.190 nan 0.000 0.426 422 V N 3.635 123.720 119.914 0.285 0.000 2.398 422 V HA 0.750 4.871 4.120 0.002 0.000 0.286 422 V C 0.036 176.271 176.094 0.235 0.000 1.026 422 V CA -0.050 62.413 62.300 0.270 0.000 0.868 422 V CB 1.692 33.708 31.823 0.321 0.000 0.982 422 V HN 0.896 nan 8.190 nan 0.000 0.443 423 S N 5.860 121.680 115.700 0.200 0.000 2.556 423 S HA 0.919 5.390 4.470 0.002 0.000 0.271 423 S C -1.123 173.553 174.600 0.127 0.000 1.135 423 S CA -0.712 57.579 58.200 0.151 0.000 0.858 423 S CB 1.723 65.001 63.200 0.129 0.000 1.114 423 S HN 0.839 nan 8.310 nan 0.000 0.468 424 M N 2.244 121.907 119.600 0.104 0.000 2.534 424 M HA 0.498 4.979 4.480 0.002 0.000 0.280 424 M C -0.546 175.805 176.300 0.085 0.000 1.217 424 M CA -0.864 54.488 55.300 0.087 0.000 0.893 424 M CB -0.075 32.572 32.600 0.078 0.000 1.730 424 M HN 0.806 nan 8.290 nan 0.000 0.483 425 C N 1.240 120.594 119.300 0.090 0.000 2.580 425 C HA 0.868 5.329 4.460 0.002 0.000 0.371 425 C C 0.244 175.304 174.990 0.116 0.000 1.308 425 C CA -0.556 58.524 59.018 0.102 0.000 2.428 425 C CB -0.195 27.622 27.740 0.128 0.000 2.529 425 C HN 0.790 nan 8.230 nan 0.000 0.657 426 I N 1.442 122.081 120.570 0.114 0.000 2.512 426 I HA 0.456 4.627 4.170 0.002 0.000 0.287 426 I C 0.917 177.103 176.117 0.115 0.000 1.069 426 I CA -0.220 61.152 61.300 0.120 0.000 1.056 426 I CB 1.472 39.535 38.000 0.104 0.000 1.229 426 I HN 1.068 nan 8.210 nan 0.000 0.429 427 G N 3.049 111.926 108.800 0.128 0.000 2.391 427 G HA2 0.319 4.280 3.960 0.002 0.000 0.234 427 G HA3 0.319 4.280 3.960 0.002 0.000 0.234 427 G C 0.897 175.855 174.900 0.097 0.000 1.284 427 G CA 0.920 46.090 45.100 0.117 0.000 0.873 427 G HN 1.148 nan 8.290 nan 0.000 0.549 428 T N -2.627 111.978 114.554 0.085 0.000 6.412 428 T HA -0.019 4.332 4.350 0.002 0.000 0.279 428 T C 1.672 176.409 174.700 0.061 0.000 2.177 428 T CA 1.345 63.489 62.100 0.073 0.000 3.599 428 T CB -1.726 67.192 68.868 0.083 0.000 1.259 428 T HN 2.957 nan 8.240 nan 0.000 1.146 429 G N 0.734 109.571 108.800 0.063 0.000 2.970 429 G HA2 0.190 4.151 3.960 0.002 0.000 0.249 429 G HA3 0.190 4.151 3.960 0.002 0.000 0.249 429 G C -0.466 174.465 174.900 0.052 0.000 1.113 429 G CA 0.025 45.158 45.100 0.054 0.000 1.119 429 G HN 1.000 nan 8.290 nan 0.000 0.552 430 M N -0.655 118.980 119.600 0.059 0.000 2.664 430 M HA 0.739 5.220 4.480 0.002 0.000 0.279 430 M C 0.298 176.628 176.300 0.049 0.000 1.275 430 M CA -0.342 54.987 55.300 0.049 0.000 0.829 430 M CB 2.565 35.198 32.600 0.054 0.000 1.727 430 M HN 0.724 nan 8.290 nan 0.000 0.459 431 G N 0.304 109.119 108.800 0.025 0.000 2.620 431 G HA2 0.866 4.827 3.960 0.002 0.000 0.301 431 G HA3 0.866 4.827 3.960 0.002 0.000 0.301 431 G C -2.063 172.823 174.900 -0.024 0.000 1.347 431 G CA -0.567 44.543 45.100 0.016 0.000 0.971 431 G HN 0.841 nan 8.290 nan 0.000 0.488 432 A N -0.092 122.723 122.820 -0.009 0.000 2.413 432 A HA 1.040 5.361 4.320 0.002 0.000 0.307 432 A C -0.270 177.279 177.584 -0.057 0.000 1.087 432 A CA -0.188 51.794 52.037 -0.091 0.000 0.750 432 A CB 1.935 20.982 19.000 0.080 0.000 1.296 432 A HN 2.302 nan 8.150 nan 0.000 0.423 433 A N -0.030 122.681 122.820 -0.181 0.000 2.574 433 A HA 0.894 5.215 4.320 0.002 0.000 0.297 433 A C -0.606 176.964 177.584 -0.024 0.000 1.062 433 A CA 0.126 52.144 52.037 -0.032 0.000 0.686 433 A CB 1.225 20.202 19.000 -0.039 0.000 1.285 433 A HN 2.526 nan 8.150 nan 0.000 0.403 434 A N 0.831 123.715 122.820 0.107 0.000 2.414 434 A HA 0.747 5.069 4.320 0.002 0.000 0.306 434 A C -1.020 176.440 177.584 -0.206 0.000 1.054 434 A CA -0.504 51.523 52.037 -0.015 0.000 0.724 434 A CB 1.470 20.534 19.000 0.106 0.000 1.267 434 A HN 1.427 nan 8.150 nan 0.000 0.418 435 V N 2.122 121.773 119.914 -0.437 0.000 2.427 435 V HA 0.572 4.693 4.120 0.002 0.000 0.286 435 V C -0.910 174.829 176.094 -0.592 0.000 1.034 435 V CA -0.041 62.048 62.300 -0.351 0.000 0.893 435 V CB 0.724 32.374 31.823 -0.288 0.000 0.982 435 V HN 0.700 nan 8.190 nan 0.000 0.452 436 F N 2.158 122.087 119.950 -0.035 0.000 2.546 436 F HA 0.561 5.089 4.527 0.002 0.000 0.320 436 F C 0.219 176.056 175.800 0.063 0.000 1.076 436 F CA -0.700 57.296 58.000 -0.007 0.000 0.928 436 F CB 1.850 40.852 39.000 0.004 0.000 1.189 436 F HN 0.435 nan 8.300 nan 0.000 0.465 437 E N 2.034 122.360 120.200 0.210 0.000 2.183 437 E HA 0.318 4.669 4.350 0.002 0.000 0.271 437 E C -0.605 175.966 176.600 -0.047 0.000 0.919 437 E CA -1.003 55.394 56.400 -0.007 0.000 0.781 437 E CB 1.376 31.075 29.700 -0.002 0.000 1.140 437 E HN 0.601 nan 8.360 nan 0.000 0.402 438 R N 2.599 123.002 120.500 -0.161 0.000 2.484 438 R HA 0.145 4.486 4.340 0.002 0.000 0.293 438 R C 0.031 176.279 176.300 -0.088 0.000 1.023 438 R CA 0.290 56.320 56.100 -0.117 0.000 1.037 438 R CB 0.359 30.573 30.300 -0.143 0.000 0.951 438 R HN 0.607 nan 8.270 nan 0.000 0.418 439 G N 1.885 110.648 108.800 -0.062 0.000 2.572 439 G HA2 0.027 3.988 3.960 0.002 0.000 0.261 439 G HA3 0.027 3.988 3.960 0.002 0.000 0.261 439 G C -0.207 174.671 174.900 -0.036 0.000 1.197 439 G CA -0.536 44.540 45.100 -0.040 0.000 0.870 439 G HN 0.755 nan 8.290 nan 0.000 0.548 440 D N 0.440 120.832 120.400 -0.014 0.000 2.395 440 D HA 0.062 4.703 4.640 0.002 0.000 0.213 440 D C 2.249 178.548 176.300 -0.003 0.000 1.110 440 D CA 0.504 54.499 54.000 -0.008 0.000 0.835 440 D CB 0.537 41.341 40.800 0.007 0.000 0.965 440 D HN 0.490 nan 8.370 nan 0.000 0.505 441 G N 1.129 109.926 108.800 -0.005 0.000 2.469 441 G HA2 -0.263 3.698 3.960 0.002 0.000 0.219 441 G HA3 -0.263 3.698 3.960 0.002 0.000 0.219 441 G C 1.682 176.584 174.900 0.003 0.000 1.150 441 G CA 0.714 45.814 45.100 0.000 0.000 0.763 441 G HN 0.304 nan 8.290 nan 0.000 0.561 442 V N 0.937 120.850 119.914 -0.003 0.000 2.407 442 V HA -0.126 3.995 4.120 0.002 0.000 0.248 442 V C 2.356 178.453 176.094 0.005 0.000 1.055 442 V CA 2.734 65.037 62.300 0.005 0.000 1.049 442 V CB -0.330 31.495 31.823 0.002 0.000 0.662 442 V HN 0.349 nan 8.190 nan 0.000 0.455 443 D N -0.346 120.053 120.400 -0.000 0.000 2.123 443 D HA -0.145 4.496 4.640 0.002 0.000 0.200 443 D C 2.114 178.416 176.300 0.004 0.000 0.976 443 D CA 1.496 55.496 54.000 -0.000 0.000 0.831 443 D CB -0.199 40.599 40.800 -0.005 0.000 0.974 443 D HN 0.624 nan 8.370 nan 0.000 0.469 444 E N 0.540 120.744 120.200 0.006 0.000 2.110 444 E HA -0.099 4.252 4.350 0.002 0.000 0.193 444 E C 2.384 178.990 176.600 0.010 0.000 0.988 444 E CA 0.414 56.820 56.400 0.009 0.000 0.804 444 E CB -0.031 29.676 29.700 0.013 0.000 0.745 444 E HN 0.258 nan 8.360 nan 0.000 0.458 445 L N 0.402 121.632 121.223 0.011 0.000 2.027 445 L HA -0.143 4.198 4.340 0.002 0.000 0.206 445 L C 2.775 179.652 176.870 0.011 0.000 1.074 445 L CA 1.070 55.918 54.840 0.013 0.000 0.745 445 L CB -0.307 41.763 42.059 0.017 0.000 0.898 445 L HN 0.052 nan 8.230 nan 0.000 0.433 446 R N 0.265 120.771 120.500 0.010 0.000 2.096 446 R HA -0.114 4.227 4.340 0.002 0.000 0.235 446 R C 1.219 177.523 176.300 0.007 0.000 1.127 446 R CA 1.377 57.482 56.100 0.009 0.000 0.968 446 R CB 0.045 30.349 30.300 0.008 0.000 0.861 446 R HN 0.365 nan 8.270 nan 0.000 0.440 447 N N 0.413 119.116 118.700 0.006 0.000 2.251 447 N HA 0.111 4.852 4.740 0.002 0.000 0.217 447 N C -0.246 175.267 175.510 0.005 0.000 1.124 447 N CA 0.390 53.443 53.050 0.005 0.000 0.843 447 N CB 0.952 39.441 38.487 0.003 0.000 1.024 447 N HN 0.220 nan 8.380 nan 0.000 0.501 448 A N 0.000 122.824 122.820 0.007 0.000 2.254 448 A HA 0.000 4.321 4.320 0.002 0.000 0.244 448 A CA 0.000 52.041 52.037 0.007 0.000 0.836 448 A CB 0.000 19.005 19.000 0.009 0.000 0.831 448 A HN 0.000 nan 8.150 nan 0.000 0.486