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 1s3r_1_B DATA FIRST_RESID 56 DATA SEQUENCE NSEAAKKALN DYIWGLQYDK LNILTHQGEK LKNHSSREAF HRPGEYVVIE DATA SEQUENCE KKKQSISNAT SKLSVSSAND DRIFPGALLK ADQSLLENLP TLIPVNRGKT DATA SEQUENCE TISVNLPGLK NGESNLTVEN PSNSTVRTAV NNLVEKWIQN YSKTHAVPAR DATA SEQUENCE MQYESISAQS MSQLQAKFGA DFSKVGAPLN VDFSSVHKGE KQVFIANFRQ DATA SEQUENCE VYYTASVDSP NSPSALFGSG ITPTDLINRG VNSKTPPVYV SNVSYGRAMY DATA SEQUENCE VKFETTSKST KVQAAIDAVV KGAKLKAGTE YENILKNTKI TAVVLGGNPG DATA SEQUENCE EASKVITGNI DTLKDLIQKG SNFSAQSPAV PISYTTSFVK DNSIATIQNN DATA SEQUENCE TDYIETKVTS YKDGALTLNH DGAFVARFYV YWEELGHDAD GYETIRSRSW DATA SEQUENCE SGNGYNRGAH YSTTLRFKGN VRNIRVKVLG ATGLAWEPWR LIYSKNDLPL DATA SEQUENCE VPQRNISTWG TTLHPQFEDK VVK 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 56 N HA 0.000 nan 4.740 nan 0.000 0.220 56 N C 0.000 175.512 175.510 0.003 0.000 1.280 56 N CA 0.000 53.052 53.050 0.004 0.000 0.885 56 N CB 0.000 38.490 38.487 0.005 0.000 1.341 57 S N 0.793 116.497 115.700 0.006 0.000 2.345 57 S HA -0.018 4.457 4.470 0.008 0.000 0.219 57 S C 1.232 175.836 174.600 0.007 0.000 1.031 57 S CA 1.268 59.472 58.200 0.006 0.000 0.984 57 S CB -0.243 62.963 63.200 0.009 0.000 0.874 57 S HN 0.288 nan 8.310 nan 0.000 0.451 58 E N 1.429 121.636 120.200 0.011 0.000 2.130 58 E HA -0.127 4.228 4.350 0.008 0.000 0.196 58 E C 2.228 178.836 176.600 0.013 0.000 0.998 58 E CA 1.218 57.627 56.400 0.015 0.000 0.806 58 E CB -0.665 29.047 29.700 0.020 0.000 0.738 58 E HN 0.578 nan 8.360 nan 0.000 0.459 59 A N 1.229 124.054 122.820 0.009 0.000 1.930 59 A HA -0.037 4.288 4.320 0.008 0.000 0.217 59 A C 2.417 179.999 177.584 -0.003 0.000 1.175 59 A CA 1.893 53.934 52.037 0.006 0.000 0.627 59 A CB -0.481 18.521 19.000 0.005 0.000 0.815 59 A HN 0.270 nan 8.150 nan 0.000 0.443 60 A N -0.035 122.780 122.820 -0.008 0.000 1.902 60 A HA -0.151 4.174 4.320 0.008 0.000 0.217 60 A C 2.100 179.669 177.584 -0.026 0.000 1.181 60 A CA 1.849 53.874 52.037 -0.019 0.000 0.623 60 A CB -0.398 18.594 19.000 -0.014 0.000 0.818 60 A HN 0.545 nan 8.150 nan 0.000 0.443 61 K N -0.274 120.117 120.400 -0.015 0.000 2.026 61 K HA -0.159 4.166 4.320 0.008 0.000 0.208 61 K C 2.188 178.759 176.600 -0.049 0.000 1.048 61 K CA 1.706 57.979 56.287 -0.023 0.000 0.929 61 K CB -0.154 32.342 32.500 -0.006 0.000 0.713 61 K HN 0.482 nan 8.250 nan 0.000 0.439 62 K N 1.197 121.584 120.400 -0.021 0.000 2.063 62 K HA -0.158 4.167 4.320 0.008 0.000 0.208 62 K C 2.050 178.636 176.600 -0.023 0.000 1.048 62 K CA 1.454 57.736 56.287 -0.008 0.000 0.928 62 K CB -0.223 32.297 32.500 0.033 0.000 0.713 62 K HN 0.144 nan 8.250 nan 0.000 0.442 63 A N 1.017 123.824 122.820 -0.022 0.000 1.865 63 A HA -0.167 4.158 4.320 0.008 0.000 0.217 63 A C 2.066 179.629 177.584 -0.034 0.000 1.191 63 A CA 1.536 53.561 52.037 -0.020 0.000 0.623 63 A CB -0.816 18.162 19.000 -0.037 0.000 0.826 63 A HN 0.335 nan 8.150 nan 0.000 0.444 64 L N 0.544 121.720 121.223 -0.079 0.000 1.989 64 L HA -0.202 4.143 4.340 0.008 0.000 0.211 64 L C 2.171 178.947 176.870 -0.158 0.000 1.071 64 L CA 1.993 56.766 54.840 -0.111 0.000 0.749 64 L CB -1.604 40.381 42.059 -0.124 0.000 0.890 64 L HN 0.401 nan 8.230 nan 0.000 0.431 65 N N 0.091 118.616 118.700 -0.292 0.000 2.036 65 N HA -0.197 4.548 4.740 0.008 0.000 0.195 65 N C 1.464 176.650 175.510 -0.539 0.000 1.037 65 N CA 1.721 54.330 53.050 -0.735 0.000 0.855 65 N CB -0.384 37.601 38.487 -0.837 0.000 1.033 65 N HN 0.394 nan 8.380 nan 0.000 0.423 66 D N -0.406 119.933 120.400 -0.102 0.000 2.144 66 D HA -0.150 4.495 4.640 0.008 0.000 0.200 66 D C 1.853 178.227 176.300 0.124 0.000 0.978 66 D CA 0.604 54.683 54.000 0.133 0.000 0.833 66 D CB -0.427 40.457 40.800 0.141 0.000 0.961 66 D HN 0.318 nan 8.370 nan 0.000 0.470 67 Y N 1.703 121.981 120.300 -0.037 0.000 2.114 67 Y HA -0.193 4.362 4.550 0.009 0.000 0.284 67 Y C 2.124 178.033 175.900 0.014 0.000 1.143 67 Y CA 1.164 59.252 58.100 -0.020 0.000 1.135 67 Y CB -0.312 38.105 38.460 -0.072 0.000 0.980 67 Y HN -0.159 nan 8.280 nan 0.000 0.499 68 I N -1.117 119.336 120.570 -0.195 0.000 2.163 68 I HA -0.306 3.869 4.170 0.008 0.000 0.240 68 I C 2.243 178.350 176.117 -0.016 0.000 1.081 68 I CA 1.156 62.344 61.300 -0.188 0.000 1.353 68 I CB -1.784 36.168 38.000 -0.080 0.000 1.054 68 I HN 0.391 nan 8.210 nan 0.000 0.407 69 W N 1.280 122.566 121.300 -0.023 0.000 2.331 69 W HA -0.103 4.562 4.660 0.008 0.000 0.291 69 W C 2.437 178.912 176.519 -0.073 0.000 1.214 69 W CA 1.330 58.657 57.345 -0.031 0.000 1.228 69 W CB -1.657 27.800 29.460 -0.005 0.000 1.135 69 W HN 0.217 nan 8.180 nan 0.000 0.537 70 G N -0.125 108.751 108.800 0.127 0.000 3.026 70 G HA2 0.161 4.126 3.960 0.008 0.000 0.208 70 G HA3 0.161 4.126 3.960 0.008 0.000 0.208 70 G C 0.372 175.242 174.900 -0.048 0.000 1.169 70 G CA -0.345 44.775 45.100 0.033 0.000 0.788 70 G HN -0.021 nan 8.290 nan 0.000 0.533 71 L N 1.075 122.250 121.223 -0.080 0.000 2.290 71 L HA 0.322 4.667 4.340 0.008 0.000 0.284 71 L C -0.210 176.627 176.870 -0.056 0.000 1.078 71 L CA -0.657 54.163 54.840 -0.032 0.000 0.815 71 L CB 1.172 43.271 42.059 0.067 0.000 1.162 71 L HN 0.007 nan 8.230 nan 0.000 0.435 72 Q N 4.323 124.104 119.800 -0.032 0.000 2.257 72 Q HA 0.519 4.864 4.340 0.008 0.000 0.255 72 Q C -1.065 174.927 176.000 -0.013 0.000 0.920 72 Q CA -0.349 55.383 55.803 -0.118 0.000 0.927 72 Q CB 2.023 30.724 28.738 -0.061 0.000 1.229 72 Q HN 0.564 nan 8.270 nan 0.000 0.433 73 Y N -2.052 118.219 120.300 -0.049 0.000 2.702 73 Y HA 0.273 4.828 4.550 0.008 0.000 0.336 73 Y C -1.012 174.838 175.900 -0.083 0.000 1.203 73 Y CA -1.588 56.486 58.100 -0.044 0.000 1.072 73 Y CB 0.674 39.124 38.460 -0.017 0.000 1.327 73 Y HN 0.350 nan 8.280 nan 0.000 0.456 74 D N 2.455 122.948 120.400 0.156 0.000 2.558 74 D HA 0.126 4.771 4.640 0.008 0.000 0.221 74 D C 0.950 177.304 176.300 0.090 0.000 1.143 74 D CA -0.053 53.979 54.000 0.054 0.000 1.010 74 D CB 0.490 41.320 40.800 0.050 0.000 1.068 74 D HN 0.730 nan 8.370 nan 0.000 0.511 75 K N 1.574 121.965 120.400 -0.015 0.000 2.001 75 K HA -0.253 4.072 4.320 0.008 0.000 0.223 75 K C 1.808 178.432 176.600 0.039 0.000 1.055 75 K CA 0.916 57.111 56.287 -0.154 0.000 0.965 75 K CB -0.721 31.423 32.500 -0.593 0.000 0.730 75 K HN 0.294 nan 8.250 nan 0.000 0.449 76 L N 1.071 122.295 121.223 0.002 0.000 2.468 76 L HA -0.219 4.126 4.340 0.008 0.000 0.225 76 L C 0.975 177.879 176.870 0.056 0.000 1.139 76 L CA 1.638 56.500 54.840 0.036 0.000 0.792 76 L CB -0.201 41.859 42.059 0.002 0.000 0.916 76 L HN 0.449 nan 8.230 nan 0.000 0.446 77 N N -2.811 115.931 118.700 0.071 0.000 2.354 77 N HA 0.056 4.802 4.740 0.008 0.000 0.253 77 N C 1.417 176.975 175.510 0.080 0.000 1.096 77 N CA 0.424 53.511 53.050 0.061 0.000 0.820 77 N CB -0.197 38.313 38.487 0.037 0.000 1.610 77 N HN 0.154 nan 8.380 nan 0.000 0.501 78 I N 1.052 121.685 120.570 0.104 0.000 2.354 78 I HA -0.228 3.947 4.170 0.008 0.000 0.258 78 I C -0.425 175.744 176.117 0.088 0.000 1.111 78 I CA 1.357 62.718 61.300 0.103 0.000 1.390 78 I CB 0.090 38.170 38.000 0.134 0.000 1.072 78 I HN 0.043 nan 8.210 nan 0.000 0.441 79 L N 2.054 123.337 121.223 0.100 0.000 2.657 79 L HA 0.286 4.631 4.340 0.008 0.000 0.239 79 L C -0.560 176.347 176.870 0.062 0.000 1.215 79 L CA -0.223 54.658 54.840 0.067 0.000 1.161 79 L CB 0.271 42.360 42.059 0.049 0.000 1.436 79 L HN 0.013 nan 8.230 nan 0.000 0.414 80 T N -1.265 113.328 114.554 0.065 0.000 2.881 80 T HA 0.284 4.639 4.350 0.008 0.000 0.291 80 T C -1.132 173.612 174.700 0.073 0.000 0.990 80 T CA -0.580 61.554 62.100 0.056 0.000 0.976 80 T CB 1.378 70.265 68.868 0.031 0.000 0.970 80 T HN 0.288 nan 8.240 nan 0.000 0.438 81 H N 2.591 121.661 119.070 -0.000 0.000 2.481 81 H HA 0.561 5.122 4.556 0.008 0.000 0.333 81 H C -0.594 174.732 175.328 -0.003 0.000 1.066 81 H CA -0.474 55.573 56.048 -0.001 0.000 1.209 81 H CB 1.039 30.799 29.762 -0.003 0.000 1.445 81 H HN 0.200 nan 8.280 nan 0.000 0.488 82 Q N 3.992 123.354 119.800 -0.730 0.000 2.341 82 Q HA 0.348 4.693 4.340 0.008 0.000 0.268 82 Q C 0.100 175.755 176.000 -0.575 0.000 1.013 82 Q CA -0.413 55.096 55.803 -0.491 0.000 0.798 82 Q CB 1.651 30.254 28.738 -0.225 0.000 1.253 82 Q HN 1.053 nan 8.270 nan 0.000 0.457 83 G N 2.096 110.682 108.800 -0.358 0.000 2.494 83 G HA2 0.132 4.097 3.960 0.008 0.000 0.270 83 G HA3 0.132 4.097 3.960 0.008 0.000 0.270 83 G C -0.490 174.367 174.900 -0.072 0.000 1.423 83 G CA -0.344 44.677 45.100 -0.132 0.000 1.055 83 G HN 0.586 nan 8.290 nan 0.000 0.536 84 E N 0.148 120.338 120.200 -0.016 0.000 2.366 84 E HA 0.179 4.534 4.350 0.008 0.000 0.266 84 E C 0.116 176.708 176.600 -0.013 0.000 1.015 84 E CA -0.139 56.254 56.400 -0.011 0.000 0.906 84 E CB 0.456 30.157 29.700 0.002 0.000 0.979 84 E HN 0.059 nan 8.360 nan 0.000 0.443 85 K N 3.423 123.811 120.400 -0.019 0.000 2.202 85 K HA 0.347 4.672 4.320 0.008 0.000 0.264 85 K C -0.252 176.341 176.600 -0.012 0.000 1.010 85 K CA -0.274 56.004 56.287 -0.015 0.000 0.940 85 K CB 0.703 33.192 32.500 -0.018 0.000 0.983 85 K HN 0.560 nan 8.250 nan 0.000 0.475 86 L N 1.341 122.556 121.223 -0.012 0.000 2.354 86 L HA 0.379 4.724 4.340 0.008 0.000 0.264 86 L C 0.139 177.003 176.870 -0.010 0.000 1.008 86 L CA -0.946 53.885 54.840 -0.015 0.000 0.819 86 L CB 2.206 44.250 42.059 -0.025 0.000 1.339 86 L HN 0.443 nan 8.230 nan 0.000 0.420 87 K N 1.647 122.046 120.400 -0.002 0.000 2.298 87 K HA 0.156 4.481 4.320 0.008 0.000 0.280 87 K C -0.125 176.489 176.600 0.024 0.000 1.032 87 K CA -0.346 55.946 56.287 0.009 0.000 0.958 87 K CB 0.503 33.012 32.500 0.015 0.000 0.978 87 K HN 0.466 nan 8.250 nan 0.000 0.472 88 N N 2.894 121.603 118.700 0.015 0.000 2.132 88 N HA -0.176 4.569 4.740 0.008 0.000 0.280 88 N C -0.884 174.660 175.510 0.058 0.000 1.318 88 N CA 0.936 53.997 53.050 0.019 0.000 0.822 88 N CB 0.088 38.572 38.487 -0.005 0.000 1.058 88 N HN 0.396 nan 8.380 nan 0.000 0.489 89 H N 1.231 120.272 119.070 -0.047 0.000 2.759 89 H HA 0.455 5.016 4.556 0.008 0.000 0.354 89 H C -1.519 173.782 175.328 -0.045 0.000 1.074 89 H CA -0.548 55.474 56.048 -0.044 0.000 1.226 89 H CB 1.615 31.345 29.762 -0.055 0.000 1.648 89 H HN 0.402 nan 8.280 nan 0.000 0.529 90 S N 2.748 118.211 115.700 -0.394 0.000 2.668 90 S HA 0.492 4.967 4.470 0.008 0.000 0.277 90 S C -1.583 172.843 174.600 -0.290 0.000 1.170 90 S CA -0.400 57.679 58.200 -0.203 0.000 0.994 90 S CB 0.683 63.821 63.200 -0.103 0.000 1.051 90 S HN 0.812 nan 8.310 nan 0.000 0.484 91 S N 4.289 119.917 115.700 -0.120 0.000 2.584 91 S HA 0.630 5.105 4.470 0.008 0.000 0.280 91 S C -0.920 173.701 174.600 0.035 0.000 1.162 91 S CA -1.128 57.038 58.200 -0.056 0.000 0.951 91 S CB 0.998 64.166 63.200 -0.053 0.000 1.108 91 S HN 0.819 nan 8.310 nan 0.000 0.464 92 R N 1.917 122.438 120.500 0.036 0.000 2.691 92 R HA 0.811 5.156 4.340 0.008 0.000 0.259 92 R C -0.617 175.722 176.300 0.064 0.000 1.048 92 R CA -0.976 55.156 56.100 0.054 0.000 1.086 92 R CB 0.838 31.166 30.300 0.048 0.000 1.166 92 R HN 0.678 nan 8.270 nan 0.000 0.526 93 E N 0.488 120.734 120.200 0.078 0.000 2.542 93 E HA 0.311 4.666 4.350 0.008 0.000 0.298 93 E C -1.710 174.989 176.600 0.164 0.000 0.980 93 E CA -0.346 56.115 56.400 0.101 0.000 0.792 93 E CB 1.807 31.556 29.700 0.082 0.000 1.463 93 E HN 0.756 nan 8.360 nan 0.000 0.389 94 A N 3.611 126.525 122.820 0.157 0.000 2.312 94 A HA 0.905 5.230 4.320 0.008 0.000 0.328 94 A C -0.815 176.893 177.584 0.206 0.000 1.158 94 A CA -0.527 51.473 52.037 -0.063 0.000 0.821 94 A CB 0.333 19.160 19.000 -0.288 0.000 1.170 94 A HN 0.504 nan 8.150 nan 0.000 0.490 95 F N -0.688 119.073 119.950 -0.314 0.000 2.708 95 F HA 0.536 5.069 4.527 0.010 0.000 0.309 95 F C -0.770 175.201 175.800 0.285 0.000 1.120 95 F CA -1.146 56.902 58.000 0.080 0.000 0.978 95 F CB 0.669 39.714 39.000 0.074 0.000 1.283 95 F HN 0.573 nan 8.300 nan 0.000 0.439 96 H N 1.923 121.307 119.070 0.523 0.000 2.679 96 H HA 0.602 5.163 4.556 0.008 0.000 0.369 96 H C -0.362 175.130 175.328 0.274 0.000 1.178 96 H CA -0.472 55.790 56.048 0.356 0.000 1.419 96 H CB 1.048 30.959 29.762 0.249 0.000 1.458 96 H HN 0.818 nan 8.280 nan 0.000 0.605 97 R N 1.697 122.384 120.500 0.312 0.000 2.983 97 R HA 0.158 4.503 4.340 0.008 0.000 0.290 97 R C -3.218 173.175 176.300 0.154 0.000 1.327 97 R CA -1.467 54.778 56.100 0.241 0.000 1.062 97 R CB 0.797 31.238 30.300 0.235 0.000 1.307 97 R HN 0.367 nan 8.270 nan 0.000 0.389 98 P HA -0.173 nan 4.420 nan 0.000 0.255 98 P C 0.704 178.042 177.300 0.064 0.000 1.104 98 P CA 2.546 65.698 63.100 0.086 0.000 0.764 98 P CB 0.230 31.977 31.700 0.077 0.000 0.682 99 G N 2.420 111.244 108.800 0.040 0.000 2.241 99 G HA2 -0.217 3.748 3.960 0.008 0.000 0.244 99 G HA3 -0.217 3.748 3.960 0.008 0.000 0.244 99 G C -0.210 174.712 174.900 0.036 0.000 0.998 99 G CA 0.431 45.548 45.100 0.028 0.000 0.621 99 G HN 0.642 nan 8.290 nan 0.000 0.519 100 E N -1.579 118.656 120.200 0.058 0.000 2.430 100 E HA 0.645 5.000 4.350 0.008 0.000 0.279 100 E C -1.552 175.144 176.600 0.160 0.000 1.003 100 E CA -1.202 55.251 56.400 0.088 0.000 0.801 100 E CB 1.428 31.167 29.700 0.065 0.000 1.313 100 E HN 0.276 nan 8.360 nan 0.000 0.459 101 Y N 1.167 121.481 120.300 0.023 0.000 2.338 101 Y HA 0.420 4.974 4.550 0.007 0.000 0.328 101 Y C -1.152 174.722 175.900 -0.045 0.000 0.965 101 Y CA -1.157 56.957 58.100 0.022 0.000 1.208 101 Y CB 1.039 39.552 38.460 0.088 0.000 1.132 101 Y HN 0.461 nan 8.280 nan 0.000 0.469 102 V N 5.465 125.066 119.914 -0.521 0.000 2.686 102 V HA 0.498 4.623 4.120 0.008 0.000 0.295 102 V C -0.334 175.482 176.094 -0.464 0.000 1.057 102 V CA -0.955 61.055 62.300 -0.484 0.000 1.012 102 V CB 1.314 32.736 31.823 -0.668 0.000 1.006 102 V HN 0.464 nan 8.190 nan 0.000 0.477 103 V N 5.183 125.014 119.914 -0.138 0.000 2.340 103 V HA 0.380 4.505 4.120 0.008 0.000 0.277 103 V C -0.100 176.020 176.094 0.044 0.000 1.017 103 V CA -0.203 62.068 62.300 -0.050 0.000 0.820 103 V CB 1.098 32.947 31.823 0.043 0.000 1.028 103 V HN 0.735 nan 8.190 nan 0.000 0.436 104 I N 4.263 124.880 120.570 0.078 0.000 2.293 104 I HA 0.221 4.396 4.170 0.008 0.000 0.299 104 I C 0.660 176.830 176.117 0.088 0.000 1.153 104 I CA 0.323 61.689 61.300 0.110 0.000 1.302 104 I CB 0.328 38.425 38.000 0.162 0.000 1.460 104 I HN 0.697 nan 8.210 nan 0.000 0.552 105 E N 7.751 127.998 120.200 0.078 0.000 2.134 105 E HA 0.341 4.696 4.350 0.008 0.000 0.278 105 E C -0.977 175.661 176.600 0.064 0.000 0.959 105 E CA -0.804 55.636 56.400 0.066 0.000 0.783 105 E CB 0.976 30.714 29.700 0.063 0.000 1.095 105 E HN 0.388 nan 8.360 nan 0.000 0.399 106 K N 4.047 124.491 120.400 0.074 0.000 2.235 106 K HA 0.383 4.708 4.320 0.008 0.000 0.266 106 K C -0.623 176.040 176.600 0.105 0.000 0.980 106 K CA -0.670 55.662 56.287 0.075 0.000 0.849 106 K CB 1.790 34.337 32.500 0.079 0.000 1.098 106 K HN 0.347 nan 8.250 nan 0.000 0.445 107 K N 1.297 121.719 120.400 0.037 0.000 2.400 107 K HA 0.263 4.588 4.320 0.008 0.000 0.246 107 K C -1.015 175.547 176.600 -0.065 0.000 0.995 107 K CA -0.950 55.346 56.287 0.015 0.000 0.840 107 K CB 1.752 34.235 32.500 -0.028 0.000 1.293 107 K HN 0.249 nan 8.250 nan 0.000 0.445 108 K N 2.770 123.134 120.400 -0.060 0.000 2.205 108 K HA 0.181 4.506 4.320 0.008 0.000 0.279 108 K C -0.985 175.483 176.600 -0.219 0.000 1.027 108 K CA -0.010 56.194 56.287 -0.139 0.000 0.932 108 K CB 0.993 33.458 32.500 -0.057 0.000 1.032 108 K HN 0.493 nan 8.250 nan 0.000 0.466 109 Q N 1.115 120.674 119.800 -0.401 0.000 2.544 109 Q HA 0.375 4.720 4.340 0.008 0.000 0.291 109 Q C -1.071 174.780 176.000 -0.248 0.000 1.068 109 Q CA -0.904 54.671 55.803 -0.379 0.000 0.785 109 Q CB 2.116 30.507 28.738 -0.578 0.000 1.481 109 Q HN 0.779 nan 8.270 nan 0.000 0.430 110 S N -0.248 115.435 115.700 -0.027 0.000 2.547 110 S HA 0.727 5.202 4.470 0.008 0.000 0.281 110 S C -0.554 174.156 174.600 0.183 0.000 1.118 110 S CA -0.772 57.501 58.200 0.121 0.000 0.947 110 S CB 1.499 64.726 63.200 0.044 0.000 1.053 110 S HN 0.623 nan 8.310 nan 0.000 0.482 111 I N 1.656 122.347 120.570 0.202 0.000 2.460 111 I HA 0.663 4.838 4.170 0.008 0.000 0.298 111 I C -0.645 175.478 176.117 0.010 0.000 0.989 111 I CA -0.242 61.102 61.300 0.073 0.000 1.173 111 I CB 1.882 39.856 38.000 -0.044 0.000 1.338 111 I HN 0.736 nan 8.210 nan 0.000 0.456 112 S N 5.479 121.169 115.700 -0.016 0.000 2.561 112 S HA 0.513 4.988 4.470 0.008 0.000 0.303 112 S C -1.029 173.540 174.600 -0.052 0.000 1.110 112 S CA -0.624 57.560 58.200 -0.027 0.000 1.034 112 S CB 1.001 64.191 63.200 -0.017 0.000 1.010 112 S HN 0.723 nan 8.310 nan 0.000 0.482 113 N N 1.846 120.511 118.700 -0.058 0.000 2.249 113 N HA 0.740 5.485 4.740 0.008 0.000 0.296 113 N C -1.404 174.069 175.510 -0.062 0.000 1.051 113 N CA -0.413 52.587 53.050 -0.083 0.000 0.815 113 N CB 1.765 40.177 38.487 -0.125 0.000 1.487 113 N HN 0.650 nan 8.380 nan 0.000 0.475 114 A N 1.851 124.632 122.820 -0.065 0.000 2.353 114 A HA 0.746 5.071 4.320 0.008 0.000 0.299 114 A C -1.160 176.387 177.584 -0.063 0.000 1.089 114 A CA -0.473 51.534 52.037 -0.050 0.000 0.736 114 A CB 0.891 19.869 19.000 -0.036 0.000 1.195 114 A HN 0.554 nan 8.150 nan 0.000 0.447 115 T N 0.795 115.310 114.554 -0.064 0.000 2.952 115 T HA 0.476 4.831 4.350 0.008 0.000 0.305 115 T C 0.944 175.589 174.700 -0.092 0.000 1.064 115 T CA 0.047 62.099 62.100 -0.079 0.000 1.008 115 T CB 1.731 70.548 68.868 -0.085 0.000 1.078 115 T HN 0.855 nan 8.240 nan 0.000 0.459 116 S N 1.120 116.757 115.700 -0.104 0.000 2.475 116 S HA 0.138 4.613 4.470 0.008 0.000 0.224 116 S C 0.559 175.036 174.600 -0.206 0.000 1.042 116 S CA -0.186 57.929 58.200 -0.141 0.000 0.935 116 S CB -0.290 62.842 63.200 -0.114 0.000 0.801 116 S HN 0.564 nan 8.310 nan 0.000 0.509 117 K N 2.339 122.639 120.400 -0.167 0.000 2.220 117 K HA 0.356 4.681 4.320 0.008 0.000 0.283 117 K C -0.920 175.568 176.600 -0.187 0.000 1.098 117 K CA -0.003 56.176 56.287 -0.178 0.000 0.928 117 K CB 0.178 32.609 32.500 -0.114 0.000 1.214 117 K HN 0.360 nan 8.250 nan 0.000 0.442 118 L N 2.005 123.026 121.223 -0.337 0.000 2.357 118 L HA 0.204 4.549 4.340 0.008 0.000 0.273 118 L C 0.692 177.558 176.870 -0.007 0.000 1.080 118 L CA -0.702 53.965 54.840 -0.290 0.000 0.803 118 L CB 1.446 43.075 42.059 -0.717 0.000 1.174 118 L HN 0.539 nan 8.230 nan 0.000 0.443 119 S N 1.295 117.074 115.700 0.131 0.000 2.523 119 S HA 0.402 4.877 4.470 0.008 0.000 0.275 119 S C -0.241 174.499 174.600 0.232 0.000 1.281 119 S CA -0.938 57.371 58.200 0.182 0.000 1.050 119 S CB 1.149 64.469 63.200 0.200 0.000 0.937 119 S HN 0.281 nan 8.310 nan 0.000 0.492 120 V N 3.963 123.961 119.914 0.140 0.000 2.508 120 V HA 0.466 4.591 4.120 0.008 0.000 0.281 120 V C 0.741 176.854 176.094 0.031 0.000 1.041 120 V CA -0.179 62.132 62.300 0.019 0.000 1.016 120 V CB 0.340 32.125 31.823 -0.065 0.000 0.984 120 V HN 1.090 nan 8.190 nan 0.000 0.478 121 S N 2.708 118.416 115.700 0.013 0.000 2.600 121 S HA 0.417 4.892 4.470 0.008 0.000 0.300 121 S C 0.979 175.576 174.600 -0.006 0.000 1.087 121 S CA -0.091 58.122 58.200 0.022 0.000 0.965 121 S CB 1.930 65.149 63.200 0.032 0.000 1.089 121 S HN 0.580 nan 8.310 nan 0.000 0.496 122 S N 1.765 117.465 115.700 -0.001 0.000 2.365 122 S HA -0.159 4.317 4.470 0.008 0.000 0.225 122 S C 2.236 176.827 174.600 -0.016 0.000 1.039 122 S CA 1.468 59.662 58.200 -0.009 0.000 1.033 122 S CB -1.258 61.937 63.200 -0.007 0.000 0.887 122 S HN 1.079 nan 8.310 nan 0.000 0.447 123 A N 3.129 125.940 122.820 -0.014 0.000 1.908 123 A HA -0.236 4.089 4.320 0.008 0.000 0.218 123 A C 1.963 179.534 177.584 -0.022 0.000 1.181 123 A CA 2.113 54.140 52.037 -0.017 0.000 0.627 123 A CB -0.791 18.200 19.000 -0.014 0.000 0.818 123 A HN 0.726 nan 8.150 nan 0.000 0.445 124 N N -1.214 117.467 118.700 -0.032 0.000 2.415 124 N HA -0.100 4.645 4.740 0.008 0.000 0.174 124 N C 1.180 176.642 175.510 -0.081 0.000 1.048 124 N CA 1.141 54.157 53.050 -0.058 0.000 0.895 124 N CB -0.516 37.925 38.487 -0.076 0.000 1.036 124 N HN 0.410 nan 8.380 nan 0.000 0.449 125 D N 1.695 122.052 120.400 -0.072 0.000 5.151 125 D HA -0.323 4.322 4.640 0.008 0.000 0.243 125 D C 0.748 177.018 176.300 -0.050 0.000 1.563 125 D CA 2.492 56.453 54.000 -0.064 0.000 0.858 125 D CB -0.438 40.341 40.800 -0.034 0.000 0.880 125 D HN 0.656 nan 8.370 nan 0.000 0.721 126 D N -0.536 119.839 120.400 -0.042 0.000 2.277 126 D HA -0.118 4.527 4.640 0.008 0.000 0.208 126 D C 1.980 178.272 176.300 -0.014 0.000 0.962 126 D CA 0.386 54.356 54.000 -0.050 0.000 0.865 126 D CB -0.558 40.208 40.800 -0.057 0.000 0.939 126 D HN 0.300 nan 8.370 nan 0.000 0.510 127 R N 0.057 120.567 120.500 0.016 0.000 2.276 127 R HA 0.160 4.505 4.340 0.008 0.000 0.203 127 R C 0.409 176.811 176.300 0.171 0.000 1.017 127 R CA 0.314 56.474 56.100 0.100 0.000 1.010 127 R CB 0.122 30.436 30.300 0.025 0.000 0.900 127 R HN 0.203 nan 8.270 nan 0.000 0.469 128 I N 2.122 122.732 120.570 0.067 0.000 2.312 128 I HA 0.280 4.455 4.170 0.008 0.000 0.290 128 I C -0.646 175.595 176.117 0.207 0.000 1.008 128 I CA -0.824 60.445 61.300 -0.052 0.000 1.226 128 I CB -0.101 37.661 38.000 -0.397 0.000 1.371 128 I HN 0.036 nan 8.210 nan 0.000 0.468 129 F N 4.957 124.858 119.950 -0.082 0.000 2.662 129 F HA 0.399 4.931 4.527 0.008 0.000 0.319 129 F C -3.153 172.666 175.800 0.031 0.000 1.079 129 F CA -1.986 56.010 58.000 -0.007 0.000 1.062 129 F CB 0.883 39.888 39.000 0.009 0.000 1.299 129 F HN 0.097 nan 8.300 nan 0.000 0.487 130 P HA 0.200 nan 4.420 nan 0.000 0.235 130 P C 0.730 177.947 177.300 -0.138 0.000 1.080 130 P CA 2.417 65.500 63.100 -0.028 0.000 1.096 130 P CB 0.022 31.785 31.700 0.104 0.000 1.085 131 G N 2.244 110.926 108.800 -0.195 0.000 2.321 131 G HA2 0.043 4.008 3.960 0.008 0.000 0.174 131 G HA3 0.043 4.008 3.960 0.008 0.000 0.174 131 G C 0.101 174.834 174.900 -0.278 0.000 1.008 131 G CA -0.106 44.889 45.100 -0.175 0.000 0.739 131 G HN 0.721 nan 8.290 nan 0.000 0.502 132 A N 0.873 123.443 122.820 -0.416 0.000 2.276 132 A HA 0.788 5.113 4.320 0.008 0.000 0.316 132 A C 0.344 177.819 177.584 -0.182 0.000 1.229 132 A CA -0.415 51.300 52.037 -0.537 0.000 0.851 132 A CB 0.600 18.981 19.000 -1.032 0.000 1.165 132 A HN 0.625 nan 8.150 nan 0.000 0.513 133 L N 3.280 124.444 121.223 -0.097 0.000 2.418 133 L HA 0.298 4.643 4.340 0.008 0.000 0.274 133 L C -0.429 176.449 176.870 0.013 0.000 1.135 133 L CA 0.319 55.147 54.840 -0.019 0.000 0.870 133 L CB 0.146 42.197 42.059 -0.013 0.000 1.154 133 L HN 0.620 nan 8.230 nan 0.000 0.462 134 L N 3.685 124.916 121.223 0.014 0.000 2.303 134 L HA 0.578 4.923 4.340 0.008 0.000 0.256 134 L C -0.373 176.501 176.870 0.007 0.000 1.034 134 L CA -1.055 53.793 54.840 0.013 0.000 0.832 134 L CB 1.848 43.906 42.059 -0.001 0.000 1.403 134 L HN 0.410 nan 8.230 nan 0.000 0.419 135 K N 0.604 121.007 120.400 0.004 0.000 2.110 135 K HA 0.642 4.967 4.320 0.008 0.000 0.263 135 K C -0.583 175.993 176.600 -0.041 0.000 0.975 135 K CA -0.637 55.648 56.287 -0.004 0.000 0.895 135 K CB 1.886 34.394 32.500 0.013 0.000 1.060 135 K HN 0.687 nan 8.250 nan 0.000 0.448 136 A N 3.517 126.298 122.820 -0.065 0.000 3.000 136 A HA 0.174 4.499 4.320 0.008 0.000 0.315 136 A C -0.635 176.922 177.584 -0.044 0.000 1.434 136 A CA -0.441 51.541 52.037 -0.092 0.000 1.108 136 A CB -0.548 18.367 19.000 -0.142 0.000 1.171 136 A HN 0.763 nan 8.150 nan 0.000 0.524 137 D N -0.513 119.874 120.400 -0.023 0.000 2.808 137 D HA 0.263 4.908 4.640 0.008 0.000 0.249 137 D C 0.975 177.278 176.300 0.006 0.000 1.151 137 D CA -0.447 53.552 54.000 -0.002 0.000 1.089 137 D CB 0.026 40.829 40.800 0.005 0.000 1.295 137 D HN 0.024 nan 8.370 nan 0.000 0.631 138 Q N -0.312 119.497 119.800 0.014 0.000 2.167 138 Q HA -0.022 4.323 4.340 0.008 0.000 0.202 138 Q C 1.733 177.734 176.000 0.003 0.000 0.970 138 Q CA 1.829 57.642 55.803 0.016 0.000 0.855 138 Q CB -0.305 28.447 28.738 0.022 0.000 0.911 138 Q HN 0.430 nan 8.270 nan 0.000 0.438 139 S N 0.072 115.774 115.700 0.004 0.000 2.402 139 S HA -0.125 4.350 4.470 0.008 0.000 0.229 139 S C 1.607 176.211 174.600 0.006 0.000 1.021 139 S CA 1.032 59.234 58.200 0.003 0.000 0.974 139 S CB -0.290 62.915 63.200 0.008 0.000 0.800 139 S HN 0.401 nan 8.310 nan 0.000 0.484 140 L N 1.701 122.926 121.223 0.003 0.000 2.072 140 L HA 0.180 4.525 4.340 0.008 0.000 0.205 140 L C 1.933 178.803 176.870 0.000 0.000 1.079 140 L CA 1.383 56.227 54.840 0.006 0.000 0.752 140 L CB -0.573 41.474 42.059 -0.020 0.000 0.906 140 L HN 0.238 nan 8.230 nan 0.000 0.436 141 L N -0.603 120.615 121.223 -0.007 0.000 2.127 141 L HA -0.215 4.130 4.340 0.008 0.000 0.211 141 L C 2.170 179.015 176.870 -0.041 0.000 1.089 141 L CA 1.390 56.221 54.840 -0.015 0.000 0.757 141 L CB -0.404 41.658 42.059 0.006 0.000 0.899 141 L HN 0.361 nan 8.230 nan 0.000 0.434 142 E N -0.607 119.571 120.200 -0.037 0.000 2.481 142 E HA -0.117 4.238 4.350 0.008 0.000 0.195 142 E C 0.234 176.831 176.600 -0.004 0.000 1.047 142 E CA -0.035 56.339 56.400 -0.043 0.000 0.867 142 E CB 0.145 29.821 29.700 -0.040 0.000 0.858 142 E HN 0.327 nan 8.360 nan 0.000 0.513 143 N N -0.189 118.525 118.700 0.023 0.000 2.776 143 N HA -0.191 4.554 4.740 0.008 0.000 0.249 143 N C -1.169 174.371 175.510 0.049 0.000 1.111 143 N CA 0.308 53.399 53.050 0.068 0.000 0.711 143 N CB -1.020 37.520 38.487 0.087 0.000 1.065 143 N HN 0.090 nan 8.380 nan 0.000 0.556 144 L N 0.487 121.725 121.223 0.026 0.000 2.678 144 L HA 0.435 4.781 4.340 0.008 0.000 0.250 144 L C -2.122 174.755 176.870 0.012 0.000 1.455 144 L CA -1.285 53.562 54.840 0.010 0.000 0.823 144 L CB 1.006 43.066 42.059 0.002 0.000 1.107 144 L HN -0.016 nan 8.230 nan 0.000 0.514 145 P HA 0.082 nan 4.420 nan 0.000 0.269 145 P C -0.516 176.795 177.300 0.017 0.000 1.209 145 P CA -0.050 63.063 63.100 0.022 0.000 0.776 145 P CB 0.743 32.468 31.700 0.042 0.000 0.876 146 T N 3.608 118.174 114.554 0.020 0.000 2.780 146 T HA 0.235 4.590 4.350 0.008 0.000 0.294 146 T C 0.638 175.361 174.700 0.039 0.000 0.949 146 T CA -0.442 61.674 62.100 0.027 0.000 1.074 146 T CB 0.137 69.021 68.868 0.026 0.000 0.910 146 T HN 0.243 nan 8.240 nan 0.000 0.501 147 L N 3.526 124.782 121.223 0.055 0.000 2.485 147 L HA 0.258 4.603 4.340 0.008 0.000 0.275 147 L C 0.253 177.166 176.870 0.072 0.000 1.207 147 L CA -0.104 54.783 54.840 0.079 0.000 0.855 147 L CB 0.406 42.534 42.059 0.115 0.000 1.114 147 L HN 0.588 nan 8.230 nan 0.000 0.485 148 I N 5.638 126.256 120.570 0.080 0.000 2.312 148 I HA 0.153 4.328 4.170 0.008 0.000 0.291 148 I C -1.695 174.479 176.117 0.096 0.000 1.031 148 I CA -1.560 59.794 61.300 0.090 0.000 1.293 148 I CB 1.188 39.257 38.000 0.115 0.000 1.403 148 I HN 0.383 nan 8.210 nan 0.000 0.484 149 P HA 0.150 nan 4.420 nan 0.000 0.252 149 P C -0.644 176.705 177.300 0.082 0.000 1.727 149 P CA 0.188 63.331 63.100 0.072 0.000 1.134 149 P CB 0.790 32.521 31.700 0.051 0.000 1.876 150 V N 3.238 123.214 119.914 0.104 0.000 3.147 150 V HA 0.311 4.436 4.120 0.008 0.000 0.306 150 V C -0.503 175.665 176.094 0.122 0.000 1.209 150 V CA -1.080 61.295 62.300 0.125 0.000 1.023 150 V CB 2.657 34.601 31.823 0.201 0.000 1.059 150 V HN 0.293 nan 8.190 nan 0.000 0.435 151 N N 3.146 121.915 118.700 0.116 0.000 2.453 151 N HA 0.350 5.095 4.740 0.008 0.000 0.253 151 N C -0.622 174.950 175.510 0.103 0.000 1.252 151 N CA -0.072 53.034 53.050 0.093 0.000 0.917 151 N CB 0.778 39.311 38.487 0.076 0.000 1.117 151 N HN 0.502 nan 8.380 nan 0.000 0.442 152 R N -0.360 120.174 120.500 0.056 0.000 2.807 152 R HA 0.496 4.841 4.340 0.008 0.000 0.276 152 R C -0.017 176.284 176.300 0.002 0.000 0.979 152 R CA -0.793 55.309 56.100 0.003 0.000 0.928 152 R CB 1.818 32.107 30.300 -0.018 0.000 1.191 152 R HN 0.598 nan 8.270 nan 0.000 0.471 153 G N 0.806 109.586 108.800 -0.033 0.000 2.521 153 G HA2 0.259 4.224 3.960 0.008 0.000 0.323 153 G HA3 0.259 4.224 3.960 0.008 0.000 0.323 153 G C -0.836 174.043 174.900 -0.035 0.000 1.211 153 G CA -0.784 44.304 45.100 -0.020 0.000 0.979 153 G HN 0.431 nan 8.290 nan 0.000 0.490 154 K N 0.373 120.761 120.400 -0.020 0.000 2.547 154 K HA 0.004 4.329 4.320 0.008 0.000 0.275 154 K C -0.358 176.218 176.600 -0.040 0.000 1.001 154 K CA 0.701 56.977 56.287 -0.018 0.000 1.111 154 K CB -0.100 32.394 32.500 -0.010 0.000 0.832 154 K HN 0.240 nan 8.250 nan 0.000 0.485 155 T N 2.455 116.993 114.554 -0.026 0.000 2.807 155 T HA 0.234 4.589 4.350 0.008 0.000 0.279 155 T C -0.424 174.270 174.700 -0.009 0.000 0.993 155 T CA -0.548 61.530 62.100 -0.036 0.000 0.970 155 T CB 1.554 70.405 68.868 -0.028 0.000 0.950 155 T HN 0.423 nan 8.240 nan 0.000 0.441 156 T N 4.025 118.572 114.554 -0.011 0.000 2.823 156 T HA 0.722 5.077 4.350 0.008 0.000 0.279 156 T C -0.351 174.361 174.700 0.019 0.000 0.998 156 T CA -0.431 61.673 62.100 0.007 0.000 0.994 156 T CB 0.535 69.406 68.868 0.005 0.000 0.960 156 T HN 0.397 nan 8.240 nan 0.000 0.448 157 I N 1.206 121.794 120.570 0.030 0.000 2.865 157 I HA 0.565 4.740 4.170 0.008 0.000 0.302 157 I C -0.270 175.868 176.117 0.036 0.000 1.140 157 I CA -0.764 60.561 61.300 0.043 0.000 1.021 157 I CB 2.501 40.537 38.000 0.059 0.000 1.233 157 I HN 0.471 nan 8.210 nan 0.000 0.427 158 S N 2.694 118.418 115.700 0.040 0.000 2.538 158 S HA 0.750 5.225 4.470 0.008 0.000 0.288 158 S C -1.136 173.477 174.600 0.023 0.000 1.108 158 S CA -0.483 57.731 58.200 0.024 0.000 0.971 158 S CB 1.838 65.051 63.200 0.022 0.000 1.041 158 S HN 0.279 nan 8.310 nan 0.000 0.483 159 V N 4.525 124.432 119.914 -0.012 0.000 2.540 159 V HA 0.382 4.507 4.120 0.008 0.000 0.302 159 V C -0.037 176.008 176.094 -0.081 0.000 1.035 159 V CA -1.024 61.255 62.300 -0.036 0.000 0.873 159 V CB 1.771 33.525 31.823 -0.115 0.000 0.992 159 V HN 0.943 nan 8.190 nan 0.000 0.428 160 N N 4.222 122.886 118.700 -0.060 0.000 2.597 160 N HA 0.206 4.951 4.740 0.008 0.000 0.269 160 N C -0.498 174.914 175.510 -0.163 0.000 1.204 160 N CA -0.097 52.906 53.050 -0.079 0.000 0.947 160 N CB -0.118 38.356 38.487 -0.020 0.000 1.258 160 N HN 0.603 nan 8.380 nan 0.000 0.508 161 L N 0.506 121.539 121.223 -0.316 0.000 2.395 161 L HA 0.409 4.754 4.340 0.008 0.000 0.269 161 L C -1.805 174.883 176.870 -0.303 0.000 1.133 161 L CA -2.079 52.440 54.840 -0.535 0.000 0.812 161 L CB 0.882 42.197 42.059 -1.240 0.000 1.125 161 L HN 0.154 nan 8.230 nan 0.000 0.452 162 P HA 0.126 nan 4.420 nan 0.000 0.276 162 P C 0.504 177.577 177.300 -0.378 0.000 1.243 162 P CA 0.321 63.349 63.100 -0.119 0.000 0.768 162 P CB 1.335 33.070 31.700 0.058 0.000 0.856 163 G N 2.576 110.961 108.800 -0.692 0.000 2.238 163 G HA2 -0.194 3.771 3.960 0.008 0.000 0.217 163 G HA3 -0.194 3.771 3.960 0.008 0.000 0.217 163 G C -0.005 174.258 174.900 -1.062 0.000 0.996 163 G CA -0.443 43.909 45.100 -1.246 0.000 0.632 163 G HN 0.470 nan 8.290 nan 0.000 0.503 164 L N 1.761 122.632 121.223 -0.587 0.000 2.410 164 L HA 0.458 4.803 4.340 0.008 0.000 0.273 164 L C 0.814 177.580 176.870 -0.174 0.000 1.144 164 L CA 0.310 54.979 54.840 -0.284 0.000 0.863 164 L CB 0.680 42.682 42.059 -0.095 0.000 1.140 164 L HN 0.510 nan 8.230 nan 0.000 0.463 165 K N 2.851 123.211 120.400 -0.066 0.000 2.482 165 K HA 0.617 4.942 4.320 0.008 0.000 0.257 165 K C -0.459 176.159 176.600 0.030 0.000 0.969 165 K CA -0.923 55.355 56.287 -0.015 0.000 0.842 165 K CB 2.320 34.822 32.500 0.003 0.000 1.359 165 K HN 0.681 nan 8.250 nan 0.000 0.441 166 N N -0.551 118.163 118.700 0.024 0.000 1.308 166 N HA -0.236 4.509 4.740 0.008 0.000 0.165 166 N C 0.278 175.802 175.510 0.023 0.000 0.874 166 N CA 0.852 53.919 53.050 0.029 0.000 1.035 166 N CB -1.436 37.076 38.487 0.041 0.000 1.338 166 N HN 0.892 nan 8.380 nan 0.000 0.503 167 G N 0.236 109.053 108.800 0.029 0.000 3.448 167 G HA2 0.183 4.148 3.960 0.008 0.000 0.261 167 G HA3 0.183 4.148 3.960 0.008 0.000 0.261 167 G C 0.633 175.553 174.900 0.032 0.000 1.173 167 G CA 0.092 45.208 45.100 0.025 0.000 0.835 167 G HN 0.455 nan 8.290 nan 0.000 0.534 168 E N 0.596 120.823 120.200 0.044 0.000 2.204 168 E HA -0.139 4.216 4.350 0.008 0.000 0.195 168 E C 2.468 179.094 176.600 0.043 0.000 0.990 168 E CA 1.275 57.714 56.400 0.065 0.000 0.821 168 E CB 0.156 29.924 29.700 0.113 0.000 0.750 168 E HN 0.545 nan 8.360 nan 0.000 0.477 169 S N 0.318 116.026 115.700 0.014 0.000 2.593 169 S HA 0.055 4.530 4.470 0.008 0.000 0.217 169 S C 0.418 175.017 174.600 -0.002 0.000 0.966 169 S CA -0.351 57.843 58.200 -0.010 0.000 0.914 169 S CB 0.065 63.247 63.200 -0.030 0.000 0.776 169 S HN 0.039 nan 8.310 nan 0.000 0.523 170 N N 1.244 119.951 118.700 0.011 0.000 2.269 170 N HA 0.574 5.319 4.740 0.008 0.000 0.304 170 N C -1.343 174.179 175.510 0.020 0.000 1.072 170 N CA -0.491 52.568 53.050 0.015 0.000 0.802 170 N CB 2.004 40.500 38.487 0.015 0.000 1.348 170 N HN 0.196 nan 8.380 nan 0.000 0.484 171 L N 0.504 121.740 121.223 0.022 0.000 2.341 171 L HA 0.590 4.935 4.340 0.008 0.000 0.267 171 L C -0.071 176.814 176.870 0.025 0.000 1.009 171 L CA -0.663 54.192 54.840 0.026 0.000 0.819 171 L CB 2.156 44.234 42.059 0.032 0.000 1.323 171 L HN 0.364 nan 8.230 nan 0.000 0.425 172 T N 1.361 115.930 114.554 0.025 0.000 2.847 172 T HA 0.490 4.845 4.350 0.008 0.000 0.291 172 T C -0.597 174.118 174.700 0.026 0.000 0.998 172 T CA -0.402 61.711 62.100 0.021 0.000 0.967 172 T CB 1.690 70.568 68.868 0.017 0.000 0.954 172 T HN 0.182 nan 8.240 nan 0.000 0.441 173 V N 3.669 123.601 119.914 0.030 0.000 2.357 173 V HA 0.300 4.425 4.120 0.008 0.000 0.284 173 V C 1.151 177.262 176.094 0.029 0.000 1.018 173 V CA -0.667 61.655 62.300 0.037 0.000 0.841 173 V CB 1.528 33.386 31.823 0.058 0.000 0.991 173 V HN 0.730 nan 8.190 nan 0.000 0.437 174 E N 2.877 123.092 120.200 0.026 0.000 2.051 174 E HA -0.074 4.281 4.350 0.008 0.000 0.192 174 E C 0.812 177.426 176.600 0.024 0.000 0.991 174 E CA 1.424 57.837 56.400 0.021 0.000 0.799 174 E CB 0.071 29.783 29.700 0.020 0.000 0.748 174 E HN 0.646 nan 8.360 nan 0.000 0.449 175 N N 1.054 119.773 118.700 0.032 0.000 2.886 175 N HA 0.164 4.909 4.740 0.008 0.000 0.285 175 N C -2.655 172.892 175.510 0.062 0.000 1.706 175 N CA -1.098 51.976 53.050 0.039 0.000 0.904 175 N CB 1.372 39.878 38.487 0.032 0.000 1.224 175 N HN 0.074 nan 8.380 nan 0.000 0.488 176 P HA -0.060 nan 4.420 nan 0.000 0.260 176 P C -0.176 177.258 177.300 0.224 0.000 1.172 176 P CA 0.605 63.794 63.100 0.148 0.000 0.760 176 P CB 0.598 32.367 31.700 0.115 0.000 0.773 177 S N 1.290 117.112 115.700 0.203 0.000 2.618 177 S HA 0.230 4.705 4.470 0.008 0.000 0.277 177 S C 0.889 175.199 174.600 -0.483 0.000 1.138 177 S CA -0.719 57.484 58.200 0.006 0.000 0.844 177 S CB 1.231 64.400 63.200 -0.050 0.000 1.127 177 S HN 0.330 nan 8.310 nan 0.000 0.474 178 N N 1.207 119.138 118.700 -1.283 0.000 2.430 178 N HA -0.111 4.634 4.740 0.008 0.000 0.186 178 N C 1.474 176.680 175.510 -0.507 0.000 1.032 178 N CA 1.944 54.038 53.050 -1.593 0.000 0.893 178 N CB -0.107 37.559 38.487 -1.368 0.000 0.957 178 N HN 0.489 nan 8.380 nan 0.000 0.442 179 S N -1.185 114.332 115.700 -0.304 0.000 2.327 179 S HA -0.082 4.393 4.470 0.008 0.000 0.213 179 S C 1.884 176.452 174.600 -0.052 0.000 1.032 179 S CA 1.608 59.728 58.200 -0.134 0.000 0.960 179 S CB -0.906 62.232 63.200 -0.103 0.000 0.900 179 S HN 0.709 nan 8.310 nan 0.000 0.469 180 T N 0.512 115.048 114.554 -0.029 0.000 2.737 180 T HA -0.084 4.271 4.350 0.008 0.000 0.269 180 T C 1.756 176.489 174.700 0.055 0.000 1.040 180 T CA 1.619 63.729 62.100 0.018 0.000 1.142 180 T CB -0.921 67.966 68.868 0.030 0.000 0.861 180 T HN 0.178 nan 8.240 nan 0.000 0.456 181 V N 2.131 122.102 119.914 0.095 0.000 2.229 181 V HA -0.134 3.991 4.120 0.008 0.000 0.243 181 V C 3.062 179.240 176.094 0.140 0.000 1.042 181 V CA 1.783 64.182 62.300 0.165 0.000 1.000 181 V CB -0.632 31.401 31.823 0.351 0.000 0.637 181 V HN 0.425 nan 8.190 nan 0.000 0.446 182 R N -0.012 120.566 120.500 0.130 0.000 2.140 182 R HA -0.219 4.126 4.340 0.008 0.000 0.250 182 R C 2.269 178.617 176.300 0.080 0.000 1.150 182 R CA 2.187 58.358 56.100 0.117 0.000 0.966 182 R CB -1.267 29.078 30.300 0.074 0.000 0.869 182 R HN 0.536 nan 8.270 nan 0.000 0.445 183 T N 1.059 115.645 114.554 0.054 0.000 2.701 183 T HA -0.094 4.261 4.350 0.008 0.000 0.263 183 T C 2.007 176.733 174.700 0.044 0.000 1.040 183 T CA 1.481 63.606 62.100 0.042 0.000 1.147 183 T CB -0.339 68.545 68.868 0.027 0.000 0.865 183 T HN 0.432 nan 8.240 nan 0.000 0.426 184 A N 1.127 123.976 122.820 0.049 0.000 1.884 184 A HA -0.149 4.176 4.320 0.008 0.000 0.219 184 A C 2.586 180.193 177.584 0.038 0.000 1.197 184 A CA 2.028 54.092 52.037 0.045 0.000 0.637 184 A CB -1.291 17.741 19.000 0.053 0.000 0.827 184 A HN 0.348 nan 8.150 nan 0.000 0.450 185 V N 0.841 120.784 119.914 0.049 0.000 2.233 185 V HA -0.291 3.834 4.120 0.008 0.000 0.247 185 V C 2.336 178.420 176.094 -0.015 0.000 1.050 185 V CA 2.278 64.587 62.300 0.016 0.000 1.010 185 V CB -1.030 30.820 31.823 0.044 0.000 0.637 185 V HN 0.587 nan 8.190 nan 0.000 0.444 186 N N 0.566 119.278 118.700 0.020 0.000 2.166 186 N HA -0.168 4.577 4.740 0.008 0.000 0.186 186 N C 1.741 177.271 175.510 0.034 0.000 1.019 186 N CA 1.613 54.682 53.050 0.031 0.000 0.856 186 N CB -0.760 37.765 38.487 0.064 0.000 0.993 186 N HN 0.570 nan 8.380 nan 0.000 0.426 187 N N 1.336 120.056 118.700 0.034 0.000 2.069 187 N HA -0.104 4.641 4.740 0.008 0.000 0.191 187 N C 1.757 177.291 175.510 0.040 0.000 1.031 187 N CA 0.717 53.789 53.050 0.036 0.000 0.852 187 N CB -0.368 38.139 38.487 0.033 0.000 1.018 187 N HN 0.275 nan 8.380 nan 0.000 0.423 188 L N -0.079 121.160 121.223 0.028 0.000 2.012 188 L HA -0.139 4.206 4.340 0.008 0.000 0.210 188 L C 1.847 178.746 176.870 0.048 0.000 1.073 188 L CA 1.246 56.106 54.840 0.033 0.000 0.748 188 L CB -0.328 41.731 42.059 0.000 0.000 0.891 188 L HN 0.052 nan 8.230 nan 0.000 0.431 189 V N 0.083 119.987 119.914 -0.017 0.000 2.407 189 V HA -0.278 3.847 4.120 0.008 0.000 0.248 189 V C 2.345 178.543 176.094 0.173 0.000 1.055 189 V CA 2.114 64.406 62.300 -0.012 0.000 1.049 189 V CB -0.728 31.003 31.823 -0.152 0.000 0.662 189 V HN 0.512 nan 8.190 nan 0.000 0.455 190 E N 0.023 120.295 120.200 0.121 0.000 2.106 190 E HA -0.175 4.180 4.350 0.008 0.000 0.192 190 E C 2.292 178.955 176.600 0.104 0.000 0.984 190 E CA 0.957 57.425 56.400 0.114 0.000 0.806 190 E CB -0.163 29.579 29.700 0.070 0.000 0.750 190 E HN 0.544 nan 8.360 nan 0.000 0.458 191 K N -0.179 120.284 120.400 0.105 0.000 2.147 191 K HA -0.170 4.155 4.320 0.008 0.000 0.205 191 K C 1.804 178.482 176.600 0.129 0.000 1.049 191 K CA 1.129 57.467 56.287 0.085 0.000 0.936 191 K CB -0.153 32.398 32.500 0.085 0.000 0.722 191 K HN 0.262 nan 8.250 nan 0.000 0.446 192 W N 1.592 122.917 121.300 0.042 0.000 2.418 192 W HA -0.049 4.617 4.660 0.008 0.000 0.292 192 W C 1.532 178.108 176.519 0.094 0.000 1.213 192 W CA 0.821 58.239 57.345 0.122 0.000 1.283 192 W CB -0.128 29.369 29.460 0.061 0.000 1.119 192 W HN -0.126 nan 8.180 nan 0.000 0.542 193 I N 0.641 121.303 120.570 0.153 0.000 2.208 193 I HA -0.378 3.797 4.170 0.008 0.000 0.245 193 I C 2.711 178.690 176.117 -0.229 0.000 1.097 193 I CA 2.066 63.318 61.300 -0.079 0.000 1.363 193 I CB -0.608 37.453 38.000 0.102 0.000 1.051 193 I HN 0.169 nan 8.210 nan 0.000 0.413 194 Q N 0.699 120.413 119.800 -0.144 0.000 2.016 194 Q HA -0.255 4.090 4.340 0.008 0.000 0.200 194 Q C 2.119 177.971 176.000 -0.247 0.000 0.978 194 Q CA 1.905 57.613 55.803 -0.158 0.000 0.833 194 Q CB -0.099 28.578 28.738 -0.103 0.000 0.895 194 Q HN 0.417 nan 8.270 nan 0.000 0.427 195 N N -0.727 117.777 118.700 -0.326 0.000 2.197 195 N HA -0.114 4.631 4.740 0.008 0.000 0.184 195 N C 0.979 176.098 175.510 -0.653 0.000 1.030 195 N CA 1.365 54.108 53.050 -0.511 0.000 0.851 195 N CB -0.048 38.068 38.487 -0.618 0.000 1.003 195 N HN 0.339 nan 8.380 nan 0.000 0.430 196 Y N 0.337 120.349 120.300 -0.479 0.000 2.442 196 Y HA 0.202 4.757 4.550 0.009 0.000 0.250 196 Y C 2.512 178.012 175.900 -0.667 0.000 1.113 196 Y CA 0.249 58.059 58.100 -0.484 0.000 1.273 196 Y CB 0.178 38.328 38.460 -0.515 0.000 1.138 196 Y HN 0.115 nan 8.280 nan 0.000 0.522 197 S N 0.804 116.022 115.700 -0.804 0.000 2.382 197 S HA -0.204 4.271 4.470 0.008 0.000 0.228 197 S C 1.679 176.121 174.600 -0.262 0.000 1.027 197 S CA 1.164 58.948 58.200 -0.693 0.000 0.991 197 S CB -0.243 62.617 63.200 -0.566 0.000 0.823 197 S HN 0.388 nan 8.310 nan 0.000 0.469 198 K N 0.641 120.913 120.400 -0.213 0.000 2.439 198 K HA -0.009 4.316 4.320 0.008 0.000 0.197 198 K C 2.225 178.767 176.600 -0.098 0.000 1.041 198 K CA 1.422 57.630 56.287 -0.132 0.000 0.970 198 K CB -0.159 32.265 32.500 -0.126 0.000 0.773 198 K HN 0.770 nan 8.250 nan 0.000 0.479 199 T N -2.588 111.909 114.554 -0.095 0.000 3.019 199 T HA 0.034 4.389 4.350 0.008 0.000 0.247 199 T C 0.543 175.132 174.700 -0.185 0.000 0.992 199 T CA -0.298 61.717 62.100 -0.142 0.000 1.036 199 T CB 0.160 68.916 68.868 -0.186 0.000 1.063 199 T HN -0.004 nan 8.240 nan 0.000 0.476 200 H N 1.485 120.590 119.070 0.058 0.000 2.476 200 H HA 0.731 5.292 4.556 0.008 0.000 0.328 200 H C -0.383 175.068 175.328 0.204 0.000 1.073 200 H CA -0.513 55.621 56.048 0.143 0.000 1.229 200 H CB 1.608 31.502 29.762 0.220 0.000 1.432 200 H HN 0.492 nan 8.280 nan 0.000 0.477 201 A N 3.167 126.153 122.820 0.278 0.000 2.310 201 A HA 0.446 4.771 4.320 0.008 0.000 0.299 201 A C -0.068 177.688 177.584 0.287 0.000 1.147 201 A CA -0.626 51.554 52.037 0.239 0.000 0.818 201 A CB 0.717 19.802 19.000 0.142 0.000 1.096 201 A HN 0.469 nan 8.150 nan 0.000 0.495 202 V N 5.240 125.337 119.914 0.305 0.000 2.266 202 V HA 0.325 4.450 4.120 0.008 0.000 0.271 202 V C -2.221 174.006 176.094 0.221 0.000 1.032 202 V CA -1.230 61.236 62.300 0.277 0.000 0.806 202 V CB 0.930 32.964 31.823 0.352 0.000 1.052 202 V HN 0.843 nan 8.190 nan 0.000 0.449 203 P HA 0.419 nan 4.420 nan 0.000 0.281 203 P C -0.248 177.188 177.300 0.226 0.000 1.249 203 P CA -0.241 62.965 63.100 0.177 0.000 0.810 203 P CB 1.575 33.354 31.700 0.130 0.000 1.008 204 A N 3.943 126.926 122.820 0.272 0.000 2.483 204 A HA 0.182 4.507 4.320 0.008 0.000 0.238 204 A C 0.344 178.006 177.584 0.129 0.000 1.070 204 A CA -0.161 52.029 52.037 0.254 0.000 0.770 204 A CB -0.252 18.893 19.000 0.241 0.000 1.008 204 A HN 0.478 nan 8.150 nan 0.000 0.497 205 R N 1.205 121.749 120.500 0.074 0.000 2.246 205 R HA 0.346 4.691 4.340 0.008 0.000 0.332 205 R C -0.594 175.721 176.300 0.025 0.000 0.974 205 R CA -0.321 55.805 56.100 0.043 0.000 0.837 205 R CB 1.227 31.542 30.300 0.025 0.000 1.145 205 R HN 0.786 nan 8.270 nan 0.000 0.467 206 M N 2.913 122.544 119.600 0.052 0.000 2.120 206 M HA 0.111 4.596 4.480 0.008 0.000 0.354 206 M C -0.461 175.885 176.300 0.077 0.000 1.287 206 M CA 0.190 55.537 55.300 0.077 0.000 1.103 206 M CB 1.033 33.700 32.600 0.111 0.000 1.623 206 M HN 0.427 nan 8.290 nan 0.000 0.471 207 Q N 4.123 123.962 119.800 0.065 0.000 2.256 207 Q HA 0.316 4.661 4.340 0.008 0.000 0.257 207 Q C -2.145 173.914 176.000 0.099 0.000 0.936 207 Q CA -0.629 55.207 55.803 0.055 0.000 0.903 207 Q CB 1.282 30.019 28.738 -0.002 0.000 1.263 207 Q HN 0.820 nan 8.270 nan 0.000 0.440 208 Y N 3.146 123.398 120.300 -0.080 0.000 2.386 208 Y HA 0.406 4.960 4.550 0.007 0.000 0.334 208 Y C -1.610 174.196 175.900 -0.157 0.000 1.002 208 Y CA -0.651 57.337 58.100 -0.188 0.000 1.068 208 Y CB 1.687 40.057 38.460 -0.150 0.000 1.203 208 Y HN 0.565 nan 8.280 nan 0.000 0.443 209 E N 3.806 123.617 120.200 -0.650 0.000 2.248 209 E HA 0.496 4.851 4.350 0.008 0.000 0.267 209 E C -1.429 174.770 176.600 -0.667 0.000 0.877 209 E CA -0.594 55.479 56.400 -0.546 0.000 0.759 209 E CB 2.225 31.801 29.700 -0.207 0.000 1.182 209 E HN 0.537 nan 8.360 nan 0.000 0.418 210 S N 2.584 117.942 115.700 -0.570 0.000 2.564 210 S HA 0.831 5.306 4.470 0.008 0.000 0.274 210 S C -1.139 173.405 174.600 -0.094 0.000 1.124 210 S CA -0.612 57.405 58.200 -0.306 0.000 0.869 210 S CB 1.071 63.995 63.200 -0.461 0.000 1.105 210 S HN 0.523 nan 8.310 nan 0.000 0.472 211 I N 1.260 121.890 120.570 0.099 0.000 2.984 211 I HA 0.404 4.579 4.170 0.008 0.000 0.303 211 I C -0.617 175.583 176.117 0.139 0.000 1.381 211 I CA -0.466 60.885 61.300 0.084 0.000 0.988 211 I CB 2.238 40.174 38.000 -0.107 0.000 1.307 211 I HN 0.638 nan 8.210 nan 0.000 0.460 212 S N 3.553 119.195 115.700 -0.097 0.000 2.505 212 S HA 0.574 5.049 4.470 0.008 0.000 0.276 212 S C -0.009 174.450 174.600 -0.235 0.000 1.274 212 S CA -0.328 57.539 58.200 -0.556 0.000 1.053 212 S CB 0.653 63.521 63.200 -0.554 0.000 0.919 212 S HN 0.593 nan 8.310 nan 0.000 0.490 213 A N 4.935 127.640 122.820 -0.191 0.000 2.444 213 A HA 0.343 4.668 4.320 0.008 0.000 0.273 213 A C 0.822 178.485 177.584 0.131 0.000 1.136 213 A CA -0.196 51.866 52.037 0.042 0.000 0.799 213 A CB 0.214 19.242 19.000 0.047 0.000 1.081 213 A HN 0.933 nan 8.150 nan 0.000 0.509 214 Q N 1.147 121.054 119.800 0.178 0.000 2.631 214 Q HA 0.205 4.550 4.340 0.008 0.000 0.220 214 Q C 0.567 176.607 176.000 0.066 0.000 0.819 214 Q CA 0.722 56.649 55.803 0.206 0.000 0.914 214 Q CB 0.228 29.125 28.738 0.265 0.000 1.248 214 Q HN 0.672 nan 8.270 nan 0.000 0.629 215 S N -0.245 115.355 115.700 -0.166 0.000 2.566 215 S HA 0.361 4.836 4.470 0.008 0.000 0.298 215 S C 0.529 174.865 174.600 -0.440 0.000 1.083 215 S CA -0.386 57.510 58.200 -0.508 0.000 0.978 215 S CB 1.216 64.293 63.200 -0.205 0.000 1.073 215 S HN 0.159 nan 8.310 nan 0.000 0.491 216 M N 3.723 122.988 119.600 -0.559 0.000 2.175 216 M HA 0.033 4.518 4.480 0.008 0.000 0.264 216 M C 2.024 178.333 176.300 0.015 0.000 1.063 216 M CA 2.354 57.663 55.300 0.016 0.000 1.119 216 M CB -1.062 31.594 32.600 0.093 0.000 1.377 216 M HN 0.681 nan 8.290 nan 0.000 0.415 217 S N -0.641 115.013 115.700 -0.077 0.000 2.402 217 S HA -0.184 4.291 4.470 0.008 0.000 0.229 217 S C 2.018 176.564 174.600 -0.090 0.000 1.021 217 S CA 1.457 59.631 58.200 -0.043 0.000 0.974 217 S CB -0.583 62.597 63.200 -0.034 0.000 0.800 217 S HN 0.758 nan 8.310 nan 0.000 0.484 218 Q N 0.210 119.892 119.800 -0.197 0.000 2.172 218 Q HA 0.025 4.370 4.340 0.008 0.000 0.200 218 Q C 2.103 177.933 176.000 -0.283 0.000 0.964 218 Q CA 1.059 56.644 55.803 -0.363 0.000 0.855 218 Q CB -0.167 28.129 28.738 -0.737 0.000 0.918 218 Q HN 0.635 nan 8.270 nan 0.000 0.444 219 L N 0.334 121.464 121.223 -0.155 0.000 2.179 219 L HA -0.137 4.208 4.340 0.008 0.000 0.208 219 L C 2.490 179.250 176.870 -0.183 0.000 1.096 219 L CA 0.831 55.577 54.840 -0.157 0.000 0.779 219 L CB -0.153 41.889 42.059 -0.028 0.000 0.922 219 L HN 0.242 nan 8.230 nan 0.000 0.443 220 Q N -0.315 119.453 119.800 -0.053 0.000 2.119 220 Q HA -0.136 4.209 4.340 0.008 0.000 0.201 220 Q C 2.437 178.397 176.000 -0.066 0.000 0.972 220 Q CA 1.368 57.170 55.803 -0.002 0.000 0.847 220 Q CB -0.173 28.590 28.738 0.042 0.000 0.903 220 Q HN 0.536 nan 8.270 nan 0.000 0.433 221 A N 1.448 124.203 122.820 -0.108 0.000 1.902 221 A HA -0.225 4.100 4.320 0.008 0.000 0.217 221 A C 2.043 179.512 177.584 -0.191 0.000 1.181 221 A CA 1.783 53.757 52.037 -0.106 0.000 0.623 221 A CB -0.305 18.635 19.000 -0.101 0.000 0.818 221 A HN 0.131 nan 8.150 nan 0.000 0.443 222 K N -0.842 119.351 120.400 -0.345 0.000 2.031 222 K HA 0.018 4.343 4.320 0.008 0.000 0.205 222 K C 1.338 177.582 176.600 -0.593 0.000 1.049 222 K CA 1.749 57.698 56.287 -0.564 0.000 0.939 222 K CB -0.483 31.478 32.500 -0.898 0.000 0.717 222 K HN 0.437 nan 8.250 nan 0.000 0.438 223 F N -0.324 119.498 119.950 -0.214 0.000 2.619 223 F HA 0.313 4.845 4.527 0.008 0.000 0.293 223 F C 0.888 176.675 175.800 -0.022 0.000 1.119 223 F CA 0.346 58.267 58.000 -0.132 0.000 1.445 223 F CB 0.785 39.582 39.000 -0.337 0.000 1.119 223 F HN 0.232 nan 8.300 nan 0.000 0.573 224 G N -0.076 108.774 108.800 0.083 0.000 2.640 224 G HA2 0.142 4.107 3.960 0.008 0.000 0.686 224 G HA3 0.142 4.107 3.960 0.008 0.000 0.686 224 G C 0.467 175.417 174.900 0.084 0.000 1.229 224 G CA -0.742 44.402 45.100 0.073 0.000 0.796 224 G HN 0.287 nan 8.290 nan 0.000 0.654 225 A N 0.864 123.695 122.820 0.018 0.000 1.915 225 A HA -0.149 4.176 4.320 0.008 0.000 0.220 225 A C 2.154 179.769 177.584 0.051 0.000 1.198 225 A CA 2.911 54.947 52.037 -0.002 0.000 0.647 225 A CB -0.794 18.160 19.000 -0.077 0.000 0.825 225 A HN 1.241 nan 8.150 nan 0.000 0.456 226 D N -1.538 118.897 120.400 0.059 0.000 2.565 226 D HA -0.256 4.389 4.640 0.008 0.000 0.189 226 D C 1.418 177.748 176.300 0.050 0.000 1.052 226 D CA 1.919 55.955 54.000 0.060 0.000 0.889 226 D CB -0.441 40.418 40.800 0.098 0.000 0.911 226 D HN 0.491 nan 8.370 nan 0.000 0.464 227 F N 1.276 121.177 119.950 -0.081 0.000 2.091 227 F HA -0.283 4.250 4.527 0.009 0.000 0.299 227 F C 2.599 178.316 175.800 -0.138 0.000 1.103 227 F CA 2.180 60.075 58.000 -0.175 0.000 1.228 227 F CB -0.697 38.238 39.000 -0.108 0.000 0.984 227 F HN 0.048 nan 8.300 nan 0.000 0.477 228 S N -0.317 115.403 115.700 0.033 0.000 2.413 228 S HA -0.304 4.171 4.470 0.008 0.000 0.237 228 S C 1.845 176.351 174.600 -0.157 0.000 1.044 228 S CA 1.690 59.865 58.200 -0.041 0.000 1.024 228 S CB -0.681 62.537 63.200 0.030 0.000 0.829 228 S HN 0.541 nan 8.310 nan 0.000 0.475 229 K N 0.696 121.003 120.400 -0.155 0.000 2.065 229 K HA 0.195 4.520 4.320 0.008 0.000 0.211 229 K C 2.240 178.698 176.600 -0.237 0.000 1.025 229 K CA 0.874 57.068 56.287 -0.154 0.000 0.948 229 K CB -0.897 31.548 32.500 -0.091 0.000 0.798 229 K HN 0.190 nan 8.250 nan 0.000 0.450 230 V N 1.716 121.490 119.914 -0.234 0.000 2.257 230 V HA -0.300 3.825 4.120 0.008 0.000 0.257 230 V C 2.309 178.128 176.094 -0.459 0.000 1.077 230 V CA 2.368 64.509 62.300 -0.265 0.000 1.063 230 V CB -1.160 30.530 31.823 -0.222 0.000 0.664 230 V HN 0.699 nan 8.190 nan 0.000 0.450 231 G N -1.607 106.663 108.800 -0.885 0.000 2.744 231 G HA2 0.108 4.073 3.960 0.008 0.000 0.211 231 G HA3 0.108 4.073 3.960 0.008 0.000 0.211 231 G C 1.601 176.107 174.900 -0.657 0.000 1.143 231 G CA 0.816 45.203 45.100 -1.188 0.000 0.788 231 G HN 0.662 nan 8.290 nan 0.000 0.534 232 A N 2.096 124.656 122.820 -0.434 0.000 1.865 232 A HA -0.004 4.321 4.320 0.008 0.000 0.217 232 A C 0.671 178.141 177.584 -0.191 0.000 1.191 232 A CA 1.700 53.583 52.037 -0.256 0.000 0.623 232 A CB -1.271 17.626 19.000 -0.173 0.000 0.826 232 A HN 0.330 nan 8.150 nan 0.000 0.444 233 P HA -0.140 nan 4.420 nan 0.000 0.221 233 P C 0.942 178.175 177.300 -0.111 0.000 1.141 233 P CA 0.917 63.948 63.100 -0.116 0.000 0.794 233 P CB -0.144 31.497 31.700 -0.098 0.000 0.764 234 L N -2.185 118.952 121.223 -0.142 0.000 2.554 234 L HA 0.041 4.386 4.340 0.008 0.000 0.226 234 L C -0.108 176.695 176.870 -0.111 0.000 1.137 234 L CA -0.017 54.756 54.840 -0.111 0.000 0.863 234 L CB -1.382 40.612 42.059 -0.110 0.000 0.985 234 L HN -0.013 nan 8.230 nan 0.000 0.451 235 N N -0.173 118.451 118.700 -0.126 0.000 2.650 235 N HA -0.163 4.582 4.740 0.008 0.000 0.300 235 N C -0.761 174.652 175.510 -0.161 0.000 1.197 235 N CA 0.021 52.997 53.050 -0.123 0.000 0.746 235 N CB -0.947 37.487 38.487 -0.089 0.000 0.976 235 N HN -0.040 nan 8.380 nan 0.000 0.558 236 V N 0.491 120.260 119.914 -0.241 0.000 2.432 236 V HA 0.140 4.265 4.120 0.008 0.000 0.271 236 V C 0.618 176.415 176.094 -0.495 0.000 1.046 236 V CA -0.340 61.715 62.300 -0.409 0.000 0.945 236 V CB 1.338 32.792 31.823 -0.616 0.000 0.992 236 V HN 0.491 nan 8.190 nan 0.000 0.471 237 D N 3.426 123.613 120.400 -0.355 0.000 2.380 237 D HA 0.275 4.920 4.640 0.008 0.000 0.230 237 D C 0.512 176.632 176.300 -0.301 0.000 1.154 237 D CA -0.090 53.764 54.000 -0.245 0.000 0.859 237 D CB 0.592 41.319 40.800 -0.120 0.000 1.045 237 D HN 0.395 nan 8.370 nan 0.000 0.495 238 F N 1.412 121.284 119.950 -0.130 0.000 2.293 238 F HA -0.116 4.416 4.527 0.007 0.000 0.297 238 F C 2.612 178.161 175.800 -0.419 0.000 1.089 238 F CA 0.591 58.411 58.000 -0.300 0.000 1.377 238 F CB 0.083 38.903 39.000 -0.300 0.000 1.051 238 F HN 0.378 nan 8.300 nan 0.000 0.511 239 S N -1.046 114.639 115.700 -0.025 0.000 2.370 239 S HA -0.238 4.237 4.470 0.008 0.000 0.226 239 S C 2.105 176.718 174.600 0.022 0.000 1.033 239 S CA 1.382 59.600 58.200 0.030 0.000 1.011 239 S CB -0.992 62.244 63.200 0.060 0.000 0.852 239 S HN 0.251 nan 8.310 nan 0.000 0.457 240 S N 0.892 116.586 115.700 -0.009 0.000 2.402 240 S HA -0.085 4.390 4.470 0.008 0.000 0.233 240 S C 1.807 176.423 174.600 0.026 0.000 1.030 240 S CA 1.329 59.534 58.200 0.007 0.000 1.003 240 S CB -0.534 62.658 63.200 -0.013 0.000 0.813 240 S HN 0.494 nan 8.310 nan 0.000 0.477 241 V N 0.199 120.112 119.914 -0.002 0.000 2.379 241 V HA -0.080 4.045 4.120 0.008 0.000 0.243 241 V C 1.794 177.974 176.094 0.143 0.000 1.035 241 V CA 1.517 63.844 62.300 0.044 0.000 1.035 241 V CB -0.910 30.927 31.823 0.023 0.000 0.673 241 V HN 0.580 nan 8.190 nan 0.000 0.457 242 H N 0.348 119.478 119.070 0.100 0.000 2.421 242 H HA -0.066 4.495 4.556 0.008 0.000 0.298 242 H C 2.059 177.425 175.328 0.063 0.000 1.087 242 H CA 1.100 57.194 56.048 0.077 0.000 1.330 242 H CB 0.138 29.942 29.762 0.070 0.000 1.388 242 H HN 0.340 nan 8.280 nan 0.000 0.526 243 K N 0.113 120.619 120.400 0.176 0.000 2.459 243 K HA 0.025 4.350 4.320 0.008 0.000 0.193 243 K C 0.933 177.610 176.600 0.127 0.000 1.030 243 K CA 0.472 56.825 56.287 0.110 0.000 1.026 243 K CB 0.604 33.146 32.500 0.069 0.000 0.809 243 K HN 0.419 nan 8.250 nan 0.000 0.504 244 G N 2.942 111.825 108.800 0.138 0.000 2.246 244 G HA2 -0.284 3.681 3.960 0.008 0.000 0.273 244 G HA3 -0.284 3.681 3.960 0.008 0.000 0.273 244 G C 0.479 175.466 174.900 0.145 0.000 1.055 244 G CA 0.881 46.069 45.100 0.147 0.000 0.851 244 G HN 0.608 nan 8.290 nan 0.000 0.500 245 E N -1.223 119.046 120.200 0.116 0.000 2.372 245 E HA 0.195 4.550 4.350 0.008 0.000 0.201 245 E C 0.967 177.619 176.600 0.088 0.000 0.938 245 E CA 0.202 56.665 56.400 0.106 0.000 0.944 245 E CB 0.605 30.359 29.700 0.090 0.000 0.937 245 E HN 0.457 nan 8.360 nan 0.000 0.495 246 K N 0.604 121.050 120.400 0.076 0.000 2.295 246 K HA 0.363 4.688 4.320 0.008 0.000 0.239 246 K C -0.795 175.850 176.600 0.076 0.000 0.991 246 K CA -0.632 55.699 56.287 0.073 0.000 0.845 246 K CB 2.279 34.810 32.500 0.051 0.000 1.197 246 K HN -0.113 nan 8.250 nan 0.000 0.441 247 Q N 1.952 121.811 119.800 0.099 0.000 2.401 247 Q HA 0.294 4.639 4.340 0.008 0.000 0.260 247 Q C -1.371 174.699 176.000 0.117 0.000 1.034 247 Q CA -0.553 55.307 55.803 0.096 0.000 0.737 247 Q CB 1.754 30.605 28.738 0.189 0.000 1.227 247 Q HN 0.286 nan 8.270 nan 0.000 0.488 248 V N 4.137 124.045 119.914 -0.010 0.000 2.567 248 V HA 0.509 4.634 4.120 0.008 0.000 0.289 248 V C -0.471 175.550 176.094 -0.123 0.000 1.049 248 V CA -0.078 62.241 62.300 0.032 0.000 0.969 248 V CB 0.856 32.659 31.823 -0.033 0.000 0.995 248 V HN 0.571 nan 8.190 nan 0.000 0.471 249 F N 3.616 123.656 119.950 0.151 0.000 2.588 249 F HA 0.699 5.230 4.527 0.008 0.000 0.314 249 F C -0.282 175.674 175.800 0.259 0.000 1.069 249 F CA -0.784 57.299 58.000 0.138 0.000 0.931 249 F CB 1.982 40.978 39.000 -0.007 0.000 1.260 249 F HN 0.128 nan 8.300 nan 0.000 0.465 250 I N 1.907 122.730 120.570 0.421 0.000 2.619 250 I HA 0.688 4.863 4.170 0.008 0.000 0.292 250 I C -0.805 175.528 176.117 0.360 0.000 1.100 250 I CA -0.804 60.723 61.300 0.378 0.000 1.043 250 I CB 1.405 39.555 38.000 0.249 0.000 1.239 250 I HN 0.642 nan 8.210 nan 0.000 0.420 251 A N 5.167 128.164 122.820 0.294 0.000 2.435 251 A HA 0.689 5.014 4.320 0.008 0.000 0.304 251 A C -0.991 176.550 177.584 -0.071 0.000 1.064 251 A CA -0.658 51.422 52.037 0.071 0.000 0.727 251 A CB 1.989 21.036 19.000 0.078 0.000 1.284 251 A HN 0.687 nan 8.150 nan 0.000 0.415 252 N N 0.984 119.552 118.700 -0.219 0.000 2.400 252 N HA 0.623 5.368 4.740 0.008 0.000 0.288 252 N C -1.955 173.296 175.510 -0.431 0.000 1.024 252 N CA -0.161 52.691 53.050 -0.329 0.000 0.894 252 N CB 0.705 39.121 38.487 -0.118 0.000 1.173 252 N HN 0.400 nan 8.380 nan 0.000 0.487 253 F N 2.043 121.927 119.950 -0.110 0.000 2.477 253 F HA 0.466 4.998 4.527 0.008 0.000 0.335 253 F C 0.535 176.274 175.800 -0.101 0.000 1.130 253 F CA -0.792 57.201 58.000 -0.013 0.000 0.948 253 F CB 1.623 40.641 39.000 0.029 0.000 1.154 253 F HN 0.169 nan 8.300 nan 0.000 0.439 254 R N 2.740 123.281 120.500 0.068 0.000 2.371 254 R HA 0.324 4.669 4.340 0.008 0.000 0.312 254 R C -0.993 175.288 176.300 -0.032 0.000 0.980 254 R CA -0.646 55.435 56.100 -0.030 0.000 0.867 254 R CB 1.491 31.751 30.300 -0.067 0.000 1.163 254 R HN 0.638 nan 8.270 nan 0.000 0.492 255 Q N 2.518 122.259 119.800 -0.098 0.000 2.430 255 Q HA 0.259 4.604 4.340 0.008 0.000 0.245 255 Q C -0.640 175.114 176.000 -0.410 0.000 1.021 255 Q CA -0.483 55.224 55.803 -0.159 0.000 0.867 255 Q CB 1.928 30.603 28.738 -0.106 0.000 1.210 255 Q HN 0.288 nan 8.270 nan 0.000 0.487 256 V N 3.906 123.651 119.914 -0.282 0.000 2.461 256 V HA 0.073 4.198 4.120 0.008 0.000 0.275 256 V C 0.178 176.122 176.094 -0.250 0.000 1.047 256 V CA 0.068 62.170 62.300 -0.329 0.000 0.955 256 V CB 0.345 32.064 31.823 -0.173 0.000 0.988 256 V HN 0.819 nan 8.190 nan 0.000 0.471 257 Y N 4.313 124.494 120.300 -0.199 0.000 2.436 257 Y HA 0.224 4.779 4.550 0.008 0.000 0.288 257 Y C 0.604 176.437 175.900 -0.112 0.000 1.112 257 Y CA -0.220 57.758 58.100 -0.202 0.000 1.220 257 Y CB 0.449 38.624 38.460 -0.476 0.000 1.073 257 Y HN 0.747 nan 8.280 nan 0.000 0.552 258 Y N -2.992 117.253 120.300 -0.091 0.000 2.741 258 Y HA 0.667 5.222 4.550 0.008 0.000 0.339 258 Y C -1.212 174.709 175.900 0.035 0.000 1.226 258 Y CA -1.835 56.200 58.100 -0.109 0.000 1.072 258 Y CB 0.922 39.213 38.460 -0.283 0.000 1.331 258 Y HN -0.313 nan 8.280 nan 0.000 0.453 259 T N 0.954 115.641 114.554 0.223 0.000 2.906 259 T HA 0.840 5.195 4.350 0.008 0.000 0.295 259 T C -1.139 173.720 174.700 0.265 0.000 1.075 259 T CA -0.435 61.796 62.100 0.217 0.000 1.005 259 T CB 1.730 70.648 68.868 0.084 0.000 1.136 259 T HN 1.126 nan 8.240 nan 0.000 0.498 260 A N 2.060 125.060 122.820 0.300 0.000 2.483 260 A HA 0.656 4.981 4.320 0.008 0.000 0.308 260 A C 0.129 177.799 177.584 0.144 0.000 1.291 260 A CA -0.791 51.384 52.037 0.229 0.000 0.774 260 A CB 0.200 19.405 19.000 0.342 0.000 1.134 260 A HN 0.780 nan 8.150 nan 0.000 0.471 261 S N 1.123 116.878 115.700 0.092 0.000 2.541 261 S HA 0.621 5.096 4.470 0.008 0.000 0.283 261 S C 0.145 174.789 174.600 0.073 0.000 1.196 261 S CA -0.517 57.725 58.200 0.070 0.000 1.062 261 S CB 1.585 64.814 63.200 0.050 0.000 1.009 261 S HN 1.673 nan 8.310 nan 0.000 0.502 262 V N 1.181 121.148 119.914 0.089 0.000 2.481 262 V HA 0.348 4.473 4.120 0.008 0.000 0.286 262 V C -0.390 175.762 176.094 0.096 0.000 1.042 262 V CA -0.753 61.602 62.300 0.092 0.000 0.928 262 V CB 0.875 32.761 31.823 0.105 0.000 0.986 262 V HN 0.912 nan 8.190 nan 0.000 0.462 263 D N 4.979 125.412 120.400 0.056 0.000 2.434 263 D HA 0.081 4.726 4.640 0.008 0.000 0.252 263 D C 0.584 176.910 176.300 0.042 0.000 1.185 263 D CA 0.479 54.507 54.000 0.047 0.000 0.886 263 D CB 0.950 41.764 40.800 0.024 0.000 1.148 263 D HN 0.912 nan 8.370 nan 0.000 0.483 264 S N 3.818 119.570 115.700 0.087 0.000 2.702 264 S HA 0.045 4.520 4.470 0.008 0.000 0.314 264 S C -1.912 172.687 174.600 -0.002 0.000 1.244 264 S CA -1.144 57.110 58.200 0.090 0.000 1.058 264 S CB 0.044 63.324 63.200 0.133 0.000 0.783 264 S HN 0.339 nan 8.310 nan 0.000 0.503 265 P HA 0.229 nan 4.420 nan 0.000 0.275 265 P C 0.488 177.787 177.300 -0.002 0.000 1.228 265 P CA -0.658 62.388 63.100 -0.090 0.000 0.786 265 P CB 0.600 32.178 31.700 -0.203 0.000 0.927 266 N N 0.114 118.823 118.700 0.014 0.000 2.192 266 N HA -0.077 4.668 4.740 0.008 0.000 0.188 266 N C 0.564 176.142 175.510 0.113 0.000 1.013 266 N CA 1.299 54.386 53.050 0.061 0.000 0.863 266 N CB -0.024 38.493 38.487 0.051 0.000 0.990 266 N HN 0.622 nan 8.380 nan 0.000 0.430 267 S N -2.486 113.256 115.700 0.070 0.000 2.587 267 S HA 0.372 4.847 4.470 0.008 0.000 0.269 267 S C -2.553 172.023 174.600 -0.041 0.000 1.154 267 S CA -1.118 57.127 58.200 0.074 0.000 0.824 267 S CB 2.254 65.478 63.200 0.041 0.000 1.118 267 S HN -0.280 nan 8.310 nan 0.000 0.462 268 P HA -0.211 nan 4.420 nan 0.000 0.216 268 P C 1.989 179.336 177.300 0.079 0.000 1.157 268 P CA 2.561 65.629 63.100 -0.054 0.000 0.880 268 P CB -0.285 31.309 31.700 -0.176 0.000 0.791 269 S N 0.065 115.770 115.700 0.007 0.000 2.399 269 S HA -0.316 4.159 4.470 0.008 0.000 0.235 269 S C 2.041 176.715 174.600 0.125 0.000 1.063 269 S CA 1.908 60.168 58.200 0.101 0.000 1.070 269 S CB -1.628 61.564 63.200 -0.013 0.000 0.904 269 S HN 0.209 nan 8.310 nan 0.000 0.456 270 A N 1.163 123.985 122.820 0.005 0.000 2.119 270 A HA 0.325 4.650 4.320 0.008 0.000 0.217 270 A C 2.268 179.773 177.584 -0.132 0.000 1.153 270 A CA 0.965 52.975 52.037 -0.044 0.000 0.692 270 A CB -0.622 18.343 19.000 -0.058 0.000 0.799 270 A HN 0.590 nan 8.150 nan 0.000 0.458 271 L N -1.620 119.437 121.223 -0.276 0.000 2.141 271 L HA -0.003 4.342 4.340 0.008 0.000 0.209 271 L C 0.260 176.804 176.870 -0.544 0.000 1.094 271 L CA 0.316 54.835 54.840 -0.535 0.000 0.763 271 L CB -0.324 41.219 42.059 -0.860 0.000 0.908 271 L HN 0.333 nan 8.230 nan 0.000 0.437 272 F N -0.379 119.543 119.950 -0.047 0.000 2.379 272 F HA 0.452 4.984 4.527 0.008 0.000 0.332 272 F C 1.209 176.996 175.800 -0.022 0.000 1.096 272 F CA -0.888 57.096 58.000 -0.027 0.000 1.105 272 F CB 0.525 39.510 39.000 -0.025 0.000 1.189 272 F HN -0.220 nan 8.300 nan 0.000 0.515 273 G N 0.332 109.241 108.800 0.182 0.000 2.527 273 G HA2 0.345 4.310 3.960 0.008 0.000 0.248 273 G HA3 0.345 4.310 3.960 0.008 0.000 0.248 273 G C -0.507 174.445 174.900 0.086 0.000 1.231 273 G CA -0.754 44.404 45.100 0.096 0.000 0.838 273 G HN 0.746 nan 8.290 nan 0.000 0.570 274 S N 0.176 115.907 115.700 0.052 0.000 2.498 274 S HA 0.490 4.965 4.470 0.008 0.000 0.281 274 S C 1.221 175.835 174.600 0.024 0.000 1.265 274 S CA 0.183 58.404 58.200 0.035 0.000 1.071 274 S CB 1.056 64.270 63.200 0.024 0.000 0.894 274 S HN 2.167 nan 8.310 nan 0.000 0.491 275 G N 2.326 111.133 108.800 0.012 0.000 2.296 275 G HA2 -0.153 3.812 3.960 0.008 0.000 0.188 275 G HA3 -0.153 3.812 3.960 0.008 0.000 0.188 275 G C -0.010 174.878 174.900 -0.019 0.000 1.000 275 G CA -0.308 44.791 45.100 -0.002 0.000 0.672 275 G HN 0.621 nan 8.290 nan 0.000 0.483 276 I N 2.002 122.562 120.570 -0.017 0.000 2.823 276 I HA 0.569 4.744 4.170 0.008 0.000 0.290 276 I C 0.669 176.709 176.117 -0.129 0.000 1.091 276 I CA 0.375 61.631 61.300 -0.072 0.000 1.365 276 I CB 0.727 38.683 38.000 -0.074 0.000 1.427 276 I HN 0.041 nan 8.210 nan 0.000 0.583 277 T N 5.382 119.828 114.554 -0.181 0.000 2.916 277 T HA 0.300 4.655 4.350 0.008 0.000 0.305 277 T C -2.005 172.527 174.700 -0.279 0.000 1.119 277 T CA -0.852 61.135 62.100 -0.187 0.000 1.008 277 T CB 2.245 71.030 68.868 -0.138 0.000 1.129 277 T HN 0.253 nan 8.240 nan 0.000 0.480 278 P HA -0.126 nan 4.420 nan 0.000 0.218 278 P C 1.421 178.393 177.300 -0.545 0.000 1.146 278 P CA 1.308 64.071 63.100 -0.561 0.000 0.820 278 P CB -0.047 31.363 31.700 -0.482 0.000 0.778 279 T N -1.090 113.273 114.554 -0.318 0.000 2.701 279 T HA -0.136 4.219 4.350 0.008 0.000 0.263 279 T C 1.348 175.937 174.700 -0.185 0.000 1.040 279 T CA 1.456 63.423 62.100 -0.221 0.000 1.147 279 T CB -1.081 67.703 68.868 -0.140 0.000 0.865 279 T HN 0.135 nan 8.240 nan 0.000 0.426 280 D N 1.382 121.680 120.400 -0.170 0.000 2.172 280 D HA -0.075 4.570 4.640 0.008 0.000 0.196 280 D C 2.009 178.235 176.300 -0.124 0.000 0.999 280 D CA 0.957 54.881 54.000 -0.127 0.000 0.856 280 D CB -0.267 40.459 40.800 -0.122 0.000 0.934 280 D HN 0.363 nan 8.370 nan 0.000 0.453 281 L N 0.004 121.112 121.223 -0.192 0.000 2.249 281 L HA -0.011 4.334 4.340 0.008 0.000 0.207 281 L C 2.366 179.195 176.870 -0.067 0.000 1.090 281 L CA 0.080 54.848 54.840 -0.119 0.000 0.802 281 L CB -0.055 41.926 42.059 -0.132 0.000 0.947 281 L HN -0.018 nan 8.230 nan 0.000 0.453 282 I N 0.786 121.259 120.570 -0.162 0.000 2.142 282 I HA -0.269 3.906 4.170 0.008 0.000 0.240 282 I C 2.189 178.287 176.117 -0.031 0.000 1.078 282 I CA 1.484 62.733 61.300 -0.084 0.000 1.343 282 I CB -1.171 36.744 38.000 -0.141 0.000 1.046 282 I HN 0.342 nan 8.210 nan 0.000 0.405 283 N N 1.158 119.827 118.700 -0.051 0.000 2.137 283 N HA -0.204 4.542 4.740 0.008 0.000 0.190 283 N C 1.719 177.226 175.510 -0.004 0.000 1.017 283 N CA 1.136 54.170 53.050 -0.026 0.000 0.859 283 N CB -0.421 38.046 38.487 -0.034 0.000 1.002 283 N HN 0.218 nan 8.380 nan 0.000 0.428 284 R N -0.229 120.272 120.500 0.002 0.000 2.325 284 R HA 0.196 4.541 4.340 0.008 0.000 0.214 284 R C 0.875 177.200 176.300 0.041 0.000 0.961 284 R CA 0.436 56.551 56.100 0.025 0.000 1.086 284 R CB -0.432 29.891 30.300 0.038 0.000 1.037 284 R HN 0.280 nan 8.270 nan 0.000 0.493 285 G N -0.300 108.524 108.800 0.041 0.000 2.153 285 G HA2 -0.256 3.709 3.960 0.008 0.000 0.252 285 G HA3 -0.256 3.709 3.960 0.008 0.000 0.252 285 G C -0.118 174.827 174.900 0.074 0.000 0.994 285 G CA 0.322 45.453 45.100 0.052 0.000 0.698 285 G HN 0.183 nan 8.290 nan 0.000 0.521 286 V N 1.683 121.657 119.914 0.101 0.000 2.322 286 V HA 0.546 4.671 4.120 0.008 0.000 0.258 286 V C 0.384 176.605 176.094 0.211 0.000 1.074 286 V CA 0.134 62.521 62.300 0.144 0.000 0.909 286 V CB 0.211 32.137 31.823 0.171 0.000 1.090 286 V HN 0.774 nan 8.190 nan 0.000 0.486 287 N N 2.194 120.980 118.700 0.142 0.000 3.439 287 N HA 0.298 5.043 4.740 0.008 0.000 0.313 287 N C 0.561 176.119 175.510 0.080 0.000 1.598 287 N CA -0.501 52.636 53.050 0.144 0.000 0.830 287 N CB 0.983 39.557 38.487 0.145 0.000 1.849 287 N HN -0.070 nan 8.380 nan 0.000 0.598 288 S N -0.895 114.863 115.700 0.098 0.000 2.428 288 S HA 0.020 4.495 4.470 0.008 0.000 0.230 288 S C 1.238 175.897 174.600 0.097 0.000 1.014 288 S CA 0.768 59.055 58.200 0.144 0.000 0.957 288 S CB -0.341 62.944 63.200 0.142 0.000 0.784 288 S HN 0.434 nan 8.310 nan 0.000 0.499 289 K N 0.745 121.184 120.400 0.065 0.000 2.062 289 K HA -0.031 4.294 4.320 0.008 0.000 0.205 289 K C 0.576 177.180 176.600 0.006 0.000 1.051 289 K CA 1.295 57.608 56.287 0.043 0.000 0.941 289 K CB 0.040 32.566 32.500 0.044 0.000 0.719 289 K HN 0.396 nan 8.250 nan 0.000 0.440 290 T N 0.458 115.011 114.554 -0.002 0.000 3.226 290 T HA 0.312 4.667 4.350 0.008 0.000 0.378 290 T C -2.825 171.849 174.700 -0.044 0.000 1.380 290 T CA -2.128 59.956 62.100 -0.027 0.000 1.396 290 T CB 1.496 70.367 68.868 0.004 0.000 1.044 290 T HN -0.150 nan 8.240 nan 0.000 0.586 291 P HA 0.429 nan 4.420 nan 0.000 0.276 291 P C -2.758 174.527 177.300 -0.025 0.000 1.244 291 P CA -1.931 61.096 63.100 -0.122 0.000 0.801 291 P CB 0.331 31.722 31.700 -0.516 0.000 1.006 292 P HA 0.147 nan 4.420 nan 0.000 0.278 292 P C -0.561 176.789 177.300 0.084 0.000 1.238 292 P CA -0.155 63.006 63.100 0.102 0.000 0.794 292 P CB 0.890 32.709 31.700 0.199 0.000 0.955 293 V N 0.352 120.265 119.914 -0.001 0.000 3.141 293 V HA 0.807 4.932 4.120 0.008 0.000 0.312 293 V C -1.121 175.001 176.094 0.046 0.000 1.157 293 V CA -1.218 61.037 62.300 -0.075 0.000 1.041 293 V CB 1.691 33.306 31.823 -0.347 0.000 1.071 293 V HN 0.656 nan 8.190 nan 0.000 0.441 294 Y N -1.082 119.152 120.300 -0.110 0.000 2.524 294 Y HA 0.849 5.404 4.550 0.009 0.000 0.347 294 Y C -0.676 175.162 175.900 -0.104 0.000 1.005 294 Y CA -1.652 56.377 58.100 -0.118 0.000 1.025 294 Y CB 1.627 40.014 38.460 -0.123 0.000 1.275 294 Y HN 0.456 nan 8.280 nan 0.000 0.460 295 V N 3.594 123.487 119.914 -0.036 0.000 2.409 295 V HA 0.001 4.126 4.120 0.008 0.000 0.270 295 V C 0.941 177.023 176.094 -0.020 0.000 1.019 295 V CA 1.022 63.289 62.300 -0.055 0.000 1.066 295 V CB -0.159 31.637 31.823 -0.046 0.000 1.021 295 V HN 1.030 nan 8.190 nan 0.000 0.476 296 S N 3.371 118.975 115.700 -0.159 0.000 2.421 296 S HA 0.094 4.569 4.470 0.008 0.000 0.224 296 S C 0.716 175.317 174.600 0.001 0.000 1.035 296 S CA 0.063 58.225 58.200 -0.064 0.000 0.953 296 S CB 0.111 63.164 63.200 -0.245 0.000 0.810 296 S HN 0.704 nan 8.310 nan 0.000 0.497 297 N N 0.400 119.080 118.700 -0.033 0.000 2.238 297 N HA 0.559 5.304 4.740 0.008 0.000 0.302 297 N C -2.010 173.499 175.510 -0.002 0.000 1.072 297 N CA -0.394 52.654 53.050 -0.004 0.000 0.792 297 N CB 2.643 41.112 38.487 -0.029 0.000 1.425 297 N HN 0.013 nan 8.380 nan 0.000 0.478 298 V N 1.553 121.469 119.914 0.002 0.000 2.483 298 V HA 0.341 4.466 4.120 0.008 0.000 0.297 298 V C -0.253 175.696 176.094 -0.241 0.000 1.027 298 V CA -0.604 61.620 62.300 -0.126 0.000 0.855 298 V CB 1.645 33.366 31.823 -0.171 0.000 0.995 298 V HN 0.601 nan 8.190 nan 0.000 0.424 299 S N 4.128 119.638 115.700 -0.317 0.000 2.525 299 S HA 0.774 5.249 4.470 0.008 0.000 0.290 299 S C -1.095 173.149 174.600 -0.593 0.000 1.152 299 S CA -0.439 57.573 58.200 -0.314 0.000 1.072 299 S CB 0.926 64.010 63.200 -0.194 0.000 1.027 299 S HN 0.534 nan 8.310 nan 0.000 0.500 300 Y N 0.612 120.638 120.300 -0.457 0.000 2.468 300 Y HA 0.803 5.358 4.550 0.008 0.000 0.342 300 Y C 0.931 176.433 175.900 -0.663 0.000 1.021 300 Y CA -0.147 57.599 58.100 -0.590 0.000 1.079 300 Y CB 1.940 39.786 38.460 -1.023 0.000 1.226 300 Y HN 0.969 nan 8.280 nan 0.000 0.460 301 G N 1.419 109.999 108.800 -0.367 0.000 2.439 301 G HA2 0.209 4.174 3.960 0.008 0.000 0.186 301 G HA3 0.209 4.174 3.960 0.008 0.000 0.186 301 G C -1.644 173.066 174.900 -0.317 0.000 1.260 301 G CA -1.178 43.546 45.100 -0.626 0.000 1.020 301 G HN 0.454 nan 8.290 nan 0.000 0.470 302 R N -0.032 120.252 120.500 -0.360 0.000 2.621 302 R HA 0.742 5.087 4.340 0.008 0.000 0.292 302 R C -0.605 175.625 176.300 -0.116 0.000 0.969 302 R CA -0.043 55.982 56.100 -0.125 0.000 0.887 302 R CB 2.018 32.314 30.300 -0.007 0.000 1.180 302 R HN 1.073 nan 8.270 nan 0.000 0.450 303 A N 3.715 126.494 122.820 -0.069 0.000 2.469 303 A HA 0.844 5.169 4.320 0.008 0.000 0.299 303 A C -0.832 176.720 177.584 -0.054 0.000 1.098 303 A CA -0.868 51.126 52.037 -0.073 0.000 0.737 303 A CB 1.751 20.684 19.000 -0.111 0.000 1.312 303 A HN 0.752 nan 8.150 nan 0.000 0.414 304 M N -0.032 119.527 119.600 -0.068 0.000 2.520 304 M HA 0.682 5.167 4.480 0.008 0.000 0.283 304 M C -2.144 174.059 176.300 -0.161 0.000 1.237 304 M CA -0.539 54.741 55.300 -0.034 0.000 0.885 304 M CB 1.687 34.315 32.600 0.046 0.000 1.727 304 M HN 0.548 nan 8.290 nan 0.000 0.468 305 Y N 0.469 120.822 120.300 0.088 0.000 2.387 305 Y HA 0.772 5.327 4.550 0.008 0.000 0.336 305 Y C -0.426 175.530 175.900 0.093 0.000 1.067 305 Y CA -0.724 57.416 58.100 0.066 0.000 1.114 305 Y CB 2.295 40.754 38.460 -0.001 0.000 1.208 305 Y HN 0.505 nan 8.280 nan 0.000 0.458 306 V N 3.259 123.354 119.914 0.302 0.000 2.760 306 V HA 0.386 4.511 4.120 0.008 0.000 0.309 306 V C -0.820 175.401 176.094 0.212 0.000 1.077 306 V CA -1.441 60.971 62.300 0.186 0.000 0.910 306 V CB 2.052 34.006 31.823 0.218 0.000 1.008 306 V HN 0.643 nan 8.190 nan 0.000 0.424 307 K N 3.209 123.645 120.400 0.060 0.000 2.206 307 K HA 0.703 5.028 4.320 0.008 0.000 0.264 307 K C -1.841 174.776 176.600 0.029 0.000 0.967 307 K CA -0.434 55.944 56.287 0.152 0.000 0.844 307 K CB 1.156 33.700 32.500 0.073 0.000 1.099 307 K HN 0.454 nan 8.250 nan 0.000 0.441 308 F N 2.239 122.287 119.950 0.164 0.000 2.482 308 F HA 0.336 4.870 4.527 0.011 0.000 0.331 308 F C -0.186 175.707 175.800 0.156 0.000 1.115 308 F CA -0.711 57.381 58.000 0.154 0.000 0.955 308 F CB 1.921 41.025 39.000 0.173 0.000 1.136 308 F HN 0.425 nan 8.300 nan 0.000 0.452 309 E N 2.414 122.767 120.200 0.255 0.000 2.331 309 E HA 0.306 4.662 4.350 0.008 0.000 0.243 309 E C -0.965 175.729 176.600 0.157 0.000 0.925 309 E CA -0.590 55.916 56.400 0.176 0.000 0.760 309 E CB 1.463 31.217 29.700 0.090 0.000 1.254 309 E HN 0.537 nan 8.360 nan 0.000 0.419 310 T N 0.044 114.706 114.554 0.180 0.000 2.918 310 T HA 0.167 4.522 4.350 0.008 0.000 0.283 310 T C 1.403 176.170 174.700 0.112 0.000 1.001 310 T CA -0.663 61.520 62.100 0.138 0.000 1.041 310 T CB 1.357 70.312 68.868 0.146 0.000 1.028 310 T HN 0.340 nan 8.240 nan 0.000 0.511 311 T N -1.422 113.187 114.554 0.091 0.000 3.057 311 T HA 0.112 4.467 4.350 0.008 0.000 0.254 311 T C 1.362 176.113 174.700 0.086 0.000 1.094 311 T CA 0.040 62.190 62.100 0.083 0.000 1.088 311 T CB -0.080 68.831 68.868 0.070 0.000 0.934 311 T HN 0.666 nan 8.240 nan 0.000 0.497 312 S N 1.606 117.359 115.700 0.087 0.000 2.549 312 S HA -0.005 4.470 4.470 0.008 0.000 0.278 312 S C 0.620 175.273 174.600 0.088 0.000 1.344 312 S CA -0.013 58.236 58.200 0.082 0.000 1.025 312 S CB 0.321 63.569 63.200 0.081 0.000 0.851 312 S HN 0.470 nan 8.310 nan 0.000 0.530 313 K N 1.379 121.822 120.400 0.072 0.000 2.536 313 K HA 0.153 4.478 4.320 0.008 0.000 0.203 313 K C 0.307 176.940 176.600 0.055 0.000 1.063 313 K CA -0.206 56.121 56.287 0.066 0.000 1.063 313 K CB 0.655 33.184 32.500 0.048 0.000 0.843 313 K HN 0.582 nan 8.250 nan 0.000 0.521 314 S N 0.088 115.826 115.700 0.063 0.000 2.608 314 S HA 0.086 4.561 4.470 0.008 0.000 0.261 314 S C 1.234 175.876 174.600 0.070 0.000 1.314 314 S CA 0.035 58.268 58.200 0.055 0.000 0.992 314 S CB 1.155 64.392 63.200 0.062 0.000 0.935 314 S HN 0.125 nan 8.310 nan 0.000 0.564 315 T N 2.202 116.791 114.554 0.059 0.000 2.770 315 T HA 0.044 4.399 4.350 0.008 0.000 0.258 315 T C 1.243 175.991 174.700 0.079 0.000 1.039 315 T CA 1.189 63.331 62.100 0.070 0.000 1.143 315 T CB -0.274 68.625 68.868 0.051 0.000 0.866 315 T HN 0.671 nan 8.240 nan 0.000 0.428 316 K N 1.551 121.995 120.400 0.073 0.000 2.522 316 K HA 0.169 4.494 4.320 0.008 0.000 0.194 316 K C 1.773 178.327 176.600 -0.077 0.000 1.026 316 K CA -0.102 56.220 56.287 0.059 0.000 1.119 316 K CB -0.116 32.499 32.500 0.193 0.000 0.856 316 K HN 0.137 nan 8.250 nan 0.000 0.513 317 V N 1.165 121.028 119.914 -0.084 0.000 2.278 317 V HA -0.367 3.758 4.120 0.008 0.000 0.251 317 V C 2.527 178.294 176.094 -0.545 0.000 1.062 317 V CA 2.213 64.362 62.300 -0.253 0.000 1.038 317 V CB -0.662 31.085 31.823 -0.125 0.000 0.646 317 V HN 0.407 nan 8.190 nan 0.000 0.447 318 Q N 0.982 120.469 119.800 -0.523 0.000 2.084 318 Q HA -0.138 4.207 4.340 0.008 0.000 0.202 318 Q C 2.094 177.867 176.000 -0.379 0.000 0.978 318 Q CA 2.354 57.802 55.803 -0.592 0.000 0.844 318 Q CB -0.691 27.941 28.738 -0.177 0.000 0.898 318 Q HN 0.601 nan 8.270 nan 0.000 0.426 319 A N 0.182 122.838 122.820 -0.273 0.000 2.015 319 A HA 0.059 4.384 4.320 0.008 0.000 0.219 319 A C 2.261 179.516 177.584 -0.547 0.000 1.163 319 A CA 1.568 53.459 52.037 -0.244 0.000 0.646 319 A CB -1.014 17.949 19.000 -0.062 0.000 0.806 319 A HN 0.543 nan 8.150 nan 0.000 0.448 320 A N 0.319 122.632 122.820 -0.846 0.000 1.877 320 A HA -0.083 4.242 4.320 0.008 0.000 0.216 320 A C 2.099 179.352 177.584 -0.551 0.000 1.186 320 A CA 1.527 52.902 52.037 -1.104 0.000 0.620 320 A CB -0.585 17.940 19.000 -0.792 0.000 0.822 320 A HN 0.498 nan 8.150 nan 0.000 0.443 321 I N -0.114 120.177 120.570 -0.465 0.000 2.179 321 I HA -0.230 3.945 4.170 0.008 0.000 0.242 321 I C 1.852 177.833 176.117 -0.227 0.000 1.088 321 I CA 1.460 62.549 61.300 -0.352 0.000 1.357 321 I CB -0.664 36.971 38.000 -0.609 0.000 1.051 321 I HN 0.228 nan 8.210 nan 0.000 0.409 322 D N 1.322 121.602 120.400 -0.199 0.000 2.158 322 D HA -0.197 4.448 4.640 0.008 0.000 0.197 322 D C 2.219 178.435 176.300 -0.139 0.000 0.995 322 D CA 1.723 55.658 54.000 -0.109 0.000 0.846 322 D CB -0.150 40.631 40.800 -0.031 0.000 0.941 322 D HN 0.400 nan 8.370 nan 0.000 0.456 323 A N 0.412 123.147 122.820 -0.141 0.000 1.930 323 A HA -0.088 4.237 4.320 0.008 0.000 0.217 323 A C 2.553 180.110 177.584 -0.046 0.000 1.175 323 A CA 0.894 52.900 52.037 -0.051 0.000 0.627 323 A CB -0.633 18.386 19.000 0.032 0.000 0.815 323 A HN 0.133 nan 8.150 nan 0.000 0.443 324 V N -0.182 119.689 119.914 -0.071 0.000 2.237 324 V HA -0.252 3.873 4.120 0.008 0.000 0.245 324 V C 2.616 178.679 176.094 -0.051 0.000 1.046 324 V CA 2.171 64.451 62.300 -0.033 0.000 1.007 324 V CB -0.780 31.039 31.823 -0.007 0.000 0.638 324 V HN 0.376 nan 8.190 nan 0.000 0.445 325 V N -0.172 119.680 119.914 -0.104 0.000 2.324 325 V HA -0.278 3.847 4.120 0.008 0.000 0.250 325 V C 2.016 178.028 176.094 -0.137 0.000 1.060 325 V CA 2.198 64.404 62.300 -0.157 0.000 1.042 325 V CB -0.701 30.851 31.823 -0.452 0.000 0.650 325 V HN 0.524 nan 8.190 nan 0.000 0.450 326 K N -0.060 120.264 120.400 -0.126 0.000 2.968 326 K HA 0.263 4.588 4.320 0.008 0.000 0.249 326 K C 1.271 177.855 176.600 -0.026 0.000 1.062 326 K CA 0.649 56.895 56.287 -0.069 0.000 1.215 326 K CB -0.526 31.943 32.500 -0.052 0.000 1.097 326 K HN 0.501 nan 8.250 nan 0.000 0.462 327 G N -0.327 108.460 108.800 -0.021 0.000 2.225 327 G HA2 -0.383 3.582 3.960 0.008 0.000 0.254 327 G HA3 -0.383 3.582 3.960 0.008 0.000 0.254 327 G C 0.828 175.731 174.900 0.006 0.000 0.988 327 G CA 0.290 45.388 45.100 -0.004 0.000 0.625 327 G HN 0.487 nan 8.290 nan 0.000 0.527 328 A N 0.533 123.359 122.820 0.010 0.000 2.209 328 A HA 0.373 4.698 4.320 0.008 0.000 0.212 328 A C 1.914 179.514 177.584 0.027 0.000 1.158 328 A CA 1.938 53.990 52.037 0.025 0.000 0.742 328 A CB -0.453 18.575 19.000 0.047 0.000 0.790 328 A HN 0.870 nan 8.150 nan 0.000 0.472 329 K N -1.315 119.094 120.400 0.015 0.000 2.582 329 K HA -0.262 4.063 4.320 0.008 0.000 0.194 329 K C -0.002 176.612 176.600 0.024 0.000 0.771 329 K CA 2.078 58.374 56.287 0.014 0.000 1.030 329 K CB -1.126 31.378 32.500 0.007 0.000 1.289 329 K HN 0.451 nan 8.250 nan 0.000 0.598 330 L N 1.194 122.431 121.223 0.023 0.000 2.280 330 L HA 0.355 4.700 4.340 0.008 0.000 0.287 330 L C -0.670 176.218 176.870 0.029 0.000 1.023 330 L CA -0.378 54.477 54.840 0.025 0.000 0.819 330 L CB 1.515 43.584 42.059 0.017 0.000 1.212 330 L HN 0.153 nan 8.230 nan 0.000 0.420 331 K N 1.995 122.417 120.400 0.037 0.000 2.571 331 K HA 0.555 4.880 4.320 0.008 0.000 0.252 331 K C -0.283 176.338 176.600 0.035 0.000 0.956 331 K CA -0.379 55.929 56.287 0.036 0.000 0.822 331 K CB 2.308 34.840 32.500 0.054 0.000 1.286 331 K HN 0.585 nan 8.250 nan 0.000 0.439 332 A N 2.263 125.094 122.820 0.018 0.000 3.470 332 A HA 0.393 4.718 4.320 0.008 0.000 0.174 332 A C 1.611 179.196 177.584 0.002 0.000 1.652 332 A CA 1.314 53.359 52.037 0.014 0.000 0.777 332 A CB -1.451 17.553 19.000 0.007 0.000 1.128 332 A HN 0.911 nan 8.150 nan 0.000 0.452 333 G N -0.692 108.101 108.800 -0.012 0.000 3.423 333 G HA2 -0.395 3.570 3.960 0.008 0.000 0.355 333 G HA3 -0.395 3.570 3.960 0.008 0.000 0.355 333 G C 0.956 175.822 174.900 -0.056 0.000 1.761 333 G CA 2.164 47.246 45.100 -0.031 0.000 1.950 333 G HN 1.190 nan 8.290 nan 0.000 1.079 334 T N 1.793 116.288 114.554 -0.099 0.000 2.923 334 T HA 0.245 4.600 4.350 0.008 0.000 0.309 334 T C 1.481 176.109 174.700 -0.120 0.000 1.059 334 T CA 0.869 62.841 62.100 -0.212 0.000 1.133 334 T CB 0.674 69.283 68.868 -0.431 0.000 1.053 334 T HN 0.677 nan 8.240 nan 0.000 0.530 335 E N 1.900 122.027 120.200 -0.122 0.000 2.108 335 E HA -0.286 4.069 4.350 0.008 0.000 0.203 335 E C 1.474 178.148 176.600 0.123 0.000 1.022 335 E CA 1.916 58.320 56.400 0.006 0.000 0.823 335 E CB -0.680 29.041 29.700 0.035 0.000 0.744 335 E HN 0.831 nan 8.360 nan 0.000 0.456 336 Y N 1.942 122.239 120.300 -0.005 0.000 2.110 336 Y HA -0.436 4.119 4.550 0.009 0.000 0.258 336 Y C 2.802 178.703 175.900 0.002 0.000 1.271 336 Y CA 1.517 59.613 58.100 -0.007 0.000 1.080 336 Y CB -0.964 37.489 38.460 -0.013 0.000 0.892 336 Y HN 0.313 nan 8.280 nan 0.000 0.510 337 E N 0.601 120.901 120.200 0.167 0.000 2.149 337 E HA -0.314 4.041 4.350 0.008 0.000 0.215 337 E C 1.558 178.205 176.600 0.078 0.000 1.055 337 E CA 1.976 58.433 56.400 0.095 0.000 0.870 337 E CB -0.647 29.088 29.700 0.058 0.000 0.764 337 E HN 0.541 nan 8.360 nan 0.000 0.463 338 N N 1.138 119.882 118.700 0.075 0.000 2.062 338 N HA -0.121 4.624 4.740 0.008 0.000 0.191 338 N C 2.283 177.831 175.510 0.063 0.000 1.042 338 N CA 1.831 54.917 53.050 0.060 0.000 0.845 338 N CB -0.374 38.145 38.487 0.053 0.000 1.024 338 N HN 0.329 nan 8.380 nan 0.000 0.424 339 I N 1.662 122.276 120.570 0.073 0.000 2.091 339 I HA -0.325 3.850 4.170 0.008 0.000 0.240 339 I C 2.324 178.476 176.117 0.059 0.000 1.046 339 I CA 1.514 62.851 61.300 0.062 0.000 1.306 339 I CB -0.857 37.171 38.000 0.046 0.000 1.018 339 I HN 0.031 nan 8.210 nan 0.000 0.404 340 L N 0.298 121.554 121.223 0.055 0.000 2.079 340 L HA -0.199 4.146 4.340 0.008 0.000 0.210 340 L C 2.679 179.587 176.870 0.063 0.000 1.081 340 L CA 1.495 56.370 54.840 0.058 0.000 0.752 340 L CB -0.585 41.504 42.059 0.051 0.000 0.896 340 L HN 0.202 nan 8.230 nan 0.000 0.433 341 K N -0.003 120.430 120.400 0.055 0.000 2.057 341 K HA -0.086 4.239 4.320 0.008 0.000 0.207 341 K C 0.500 177.128 176.600 0.048 0.000 1.049 341 K CA 0.986 57.301 56.287 0.046 0.000 0.931 341 K CB -0.019 32.506 32.500 0.041 0.000 0.714 341 K HN 0.277 nan 8.250 nan 0.000 0.440 342 N N 1.207 119.940 118.700 0.054 0.000 3.052 342 N HA 0.040 4.785 4.740 0.008 0.000 0.302 342 N C -1.066 174.486 175.510 0.071 0.000 1.332 342 N CA 0.312 53.396 53.050 0.056 0.000 1.129 342 N CB 1.170 39.690 38.487 0.055 0.000 1.436 342 N HN -0.060 nan 8.380 nan 0.000 0.536 343 T N -0.032 114.568 114.554 0.076 0.000 2.921 343 T HA 0.340 4.695 4.350 0.008 0.000 0.297 343 T C -0.500 174.246 174.700 0.076 0.000 1.013 343 T CA -0.541 61.622 62.100 0.106 0.000 0.990 343 T CB 2.091 71.049 68.868 0.149 0.000 1.023 343 T HN 0.027 nan 8.240 nan 0.000 0.447 344 K N 2.571 123.013 120.400 0.069 0.000 2.203 344 K HA 0.781 5.106 4.320 0.008 0.000 0.251 344 K C -1.362 175.215 176.600 -0.037 0.000 0.944 344 K CA -0.629 55.667 56.287 0.015 0.000 0.829 344 K CB 1.142 33.652 32.500 0.016 0.000 1.125 344 K HN 0.365 nan 8.250 nan 0.000 0.430 345 I N 2.038 122.549 120.570 -0.098 0.000 2.436 345 I HA 0.336 4.511 4.170 0.008 0.000 0.289 345 I C -0.991 175.042 176.117 -0.140 0.000 1.010 345 I CA 0.046 61.221 61.300 -0.208 0.000 1.098 345 I CB 2.288 40.134 38.000 -0.257 0.000 1.266 345 I HN 0.570 nan 8.210 nan 0.000 0.434 346 T N 5.250 119.722 114.554 -0.137 0.000 2.876 346 T HA 0.918 5.273 4.350 0.008 0.000 0.289 346 T C -0.951 173.702 174.700 -0.079 0.000 1.014 346 T CA -0.810 61.238 62.100 -0.086 0.000 0.986 346 T CB 1.828 70.660 68.868 -0.060 0.000 1.021 346 T HN 0.650 nan 8.240 nan 0.000 0.458 347 A N 1.871 124.659 122.820 -0.053 0.000 2.488 347 A HA 0.694 5.019 4.320 0.008 0.000 0.295 347 A C -0.664 176.920 177.584 -0.001 0.000 1.045 347 A CA -0.881 51.145 52.037 -0.018 0.000 0.703 347 A CB 1.087 20.060 19.000 -0.044 0.000 1.271 347 A HN 0.873 nan 8.150 nan 0.000 0.400 348 V N 0.686 120.622 119.914 0.037 0.000 2.439 348 V HA 0.697 4.822 4.120 0.008 0.000 0.282 348 V C 0.056 176.180 176.094 0.050 0.000 1.039 348 V CA -0.767 61.554 62.300 0.036 0.000 0.913 348 V CB 1.096 32.946 31.823 0.045 0.000 0.983 348 V HN 0.605 nan 8.190 nan 0.000 0.460 349 V N 6.380 126.310 119.914 0.027 0.000 2.370 349 V HA 0.455 4.580 4.120 0.008 0.000 0.279 349 V C 0.015 176.127 176.094 0.030 0.000 1.029 349 V CA -0.277 62.037 62.300 0.024 0.000 0.870 349 V CB 1.158 32.989 31.823 0.013 0.000 0.984 349 V HN 0.763 nan 8.190 nan 0.000 0.451 350 L N 4.196 125.437 121.223 0.030 0.000 2.334 350 L HA 0.949 5.294 4.340 0.008 0.000 0.275 350 L C 0.664 177.545 176.870 0.019 0.000 1.036 350 L CA -0.386 54.471 54.840 0.028 0.000 0.807 350 L CB 1.406 43.487 42.059 0.037 0.000 1.231 350 L HN 0.849 nan 8.230 nan 0.000 0.438 351 G N 0.817 109.634 108.800 0.028 0.000 3.019 351 G HA2 0.409 4.374 3.960 0.008 0.000 0.686 351 G HA3 0.409 4.374 3.960 0.008 0.000 0.686 351 G C -0.035 174.913 174.900 0.080 0.000 1.056 351 G CA -0.288 44.839 45.100 0.044 0.000 0.774 351 G HN 1.436 nan 8.290 nan 0.000 0.583 352 G N 1.601 110.469 108.800 0.113 0.000 2.728 352 G HA2 0.181 4.146 3.960 0.008 0.000 0.294 352 G HA3 0.181 4.146 3.960 0.008 0.000 0.294 352 G C 0.449 175.403 174.900 0.089 0.000 1.342 352 G CA 0.351 45.529 45.100 0.129 0.000 0.866 352 G HN 2.694 nan 8.290 nan 0.000 0.534 353 N N 0.464 119.213 118.700 0.081 0.000 2.052 353 N HA 0.123 4.868 4.740 0.008 0.000 0.283 353 N C -2.449 173.087 175.510 0.044 0.000 1.272 353 N CA 0.026 53.111 53.050 0.058 0.000 0.810 353 N CB 0.038 38.554 38.487 0.047 0.000 1.042 353 N HN 0.402 nan 8.380 nan 0.000 0.483 354 P HA 0.128 nan 4.420 nan 0.000 0.267 354 P C 0.770 178.082 177.300 0.020 0.000 1.209 354 P CA 0.208 63.324 63.100 0.026 0.000 0.763 354 P CB 1.086 32.800 31.700 0.023 0.000 0.816 355 G N 3.071 111.881 108.800 0.016 0.000 4.455 355 G HA2 -0.150 3.815 3.960 0.008 0.000 0.182 355 G HA3 -0.150 3.815 3.960 0.008 0.000 0.182 355 G C 0.734 175.638 174.900 0.007 0.000 1.631 355 G CA -0.257 44.849 45.100 0.011 0.000 0.878 355 G HN 0.454 nan 8.290 nan 0.000 0.295 356 E N 1.407 121.614 120.200 0.011 0.000 2.285 356 E HA 0.405 4.760 4.350 0.008 0.000 0.194 356 E C 2.382 178.985 176.600 0.006 0.000 0.997 356 E CA 1.112 57.516 56.400 0.007 0.000 0.845 356 E CB 0.010 29.717 29.700 0.012 0.000 0.782 356 E HN 0.545 nan 8.360 nan 0.000 0.491 357 A N 0.472 123.297 122.820 0.009 0.000 2.167 357 A HA 0.033 4.358 4.320 0.008 0.000 0.214 357 A C 2.008 179.589 177.584 -0.004 0.000 1.151 357 A CA 0.751 52.792 52.037 0.007 0.000 0.735 357 A CB -0.030 18.978 19.000 0.013 0.000 0.802 357 A HN 0.114 nan 8.150 nan 0.000 0.467 358 S N -0.513 115.185 115.700 -0.004 0.000 2.486 358 S HA 0.111 4.586 4.470 0.008 0.000 0.220 358 S C 0.945 175.537 174.600 -0.013 0.000 1.011 358 S CA 0.303 58.496 58.200 -0.010 0.000 0.921 358 S CB 0.153 63.349 63.200 -0.007 0.000 0.785 358 S HN 0.591 nan 8.310 nan 0.000 0.517 359 K N 0.573 120.967 120.400 -0.010 0.000 2.416 359 K HA 0.680 5.005 4.320 0.008 0.000 0.244 359 K C -1.069 175.522 176.600 -0.016 0.000 1.044 359 K CA -0.654 55.626 56.287 -0.013 0.000 0.972 359 K CB 1.105 33.600 32.500 -0.009 0.000 1.286 359 K HN -0.172 nan 8.250 nan 0.000 0.500 360 V N 1.901 121.804 119.914 -0.019 0.000 2.653 360 V HA 0.212 4.337 4.120 0.008 0.000 0.298 360 V C -0.673 175.405 176.094 -0.027 0.000 1.097 360 V CA -0.738 61.547 62.300 -0.024 0.000 0.908 360 V CB 1.446 33.250 31.823 -0.031 0.000 1.024 360 V HN 0.603 nan 8.190 nan 0.000 0.435 361 I N 3.208 123.760 120.570 -0.029 0.000 2.529 361 I HA 0.328 4.503 4.170 0.008 0.000 0.284 361 I C 0.527 176.616 176.117 -0.047 0.000 1.082 361 I CA 0.696 61.974 61.300 -0.036 0.000 1.406 361 I CB 1.528 39.504 38.000 -0.040 0.000 1.405 361 I HN 0.600 nan 8.210 nan 0.000 0.548 362 T N 3.554 118.081 114.554 -0.044 0.000 2.906 362 T HA 0.783 5.138 4.350 0.008 0.000 0.295 362 T C -0.070 174.602 174.700 -0.046 0.000 1.061 362 T CA 0.035 62.105 62.100 -0.049 0.000 1.000 362 T CB 1.973 70.817 68.868 -0.039 0.000 1.103 362 T HN 1.013 nan 8.240 nan 0.000 0.486 363 G N 2.825 111.595 108.800 -0.051 0.000 2.513 363 G HA2 0.273 4.238 3.960 0.008 0.000 0.182 363 G HA3 0.273 4.238 3.960 0.008 0.000 0.182 363 G C -1.396 173.477 174.900 -0.045 0.000 1.190 363 G CA -0.076 44.998 45.100 -0.043 0.000 0.987 363 G HN 1.019 nan 8.290 nan 0.000 0.479 364 N N -1.639 117.037 118.700 -0.040 0.000 2.966 364 N HA 0.580 5.325 4.740 0.008 0.000 0.314 364 N C 1.112 176.605 175.510 -0.029 0.000 1.397 364 N CA -0.605 52.430 53.050 -0.025 0.000 0.776 364 N CB 2.103 40.588 38.487 -0.004 0.000 1.576 364 N HN 0.491 nan 8.380 nan 0.000 0.592 365 I N 0.273 120.847 120.570 0.007 0.000 2.399 365 I HA -0.249 3.926 4.170 0.008 0.000 0.254 365 I C 1.009 177.129 176.117 0.005 0.000 1.146 365 I CA 1.665 62.982 61.300 0.028 0.000 1.412 365 I CB -0.363 37.673 38.000 0.060 0.000 1.076 365 I HN 0.536 nan 8.210 nan 0.000 0.432 366 D N -0.694 119.704 120.400 -0.003 0.000 2.162 366 D HA -0.095 4.550 4.640 0.008 0.000 0.203 366 D C 2.113 178.397 176.300 -0.027 0.000 0.967 366 D CA 1.560 55.554 54.000 -0.010 0.000 0.840 366 D CB -0.181 40.617 40.800 -0.004 0.000 0.972 366 D HN 0.324 nan 8.370 nan 0.000 0.482 367 T N 1.793 116.326 114.554 -0.035 0.000 2.759 367 T HA -0.166 4.189 4.350 0.008 0.000 0.269 367 T C 2.003 176.660 174.700 -0.072 0.000 1.042 367 T CA 0.674 62.744 62.100 -0.049 0.000 1.140 367 T CB -0.235 68.601 68.868 -0.054 0.000 0.864 367 T HN 0.050 nan 8.240 nan 0.000 0.455 368 L N 0.874 122.044 121.223 -0.088 0.000 2.023 368 L HA 0.074 4.419 4.340 0.008 0.000 0.205 368 L C 2.363 179.156 176.870 -0.128 0.000 1.073 368 L CA 1.786 56.547 54.840 -0.132 0.000 0.745 368 L CB -0.387 41.593 42.059 -0.130 0.000 0.900 368 L HN -0.002 nan 8.230 nan 0.000 0.435 369 K N -0.379 119.975 120.400 -0.078 0.000 2.173 369 K HA -0.220 4.105 4.320 0.008 0.000 0.207 369 K C 1.681 178.244 176.600 -0.061 0.000 1.046 369 K CA 1.740 57.989 56.287 -0.063 0.000 0.929 369 K CB -0.238 32.245 32.500 -0.028 0.000 0.720 369 K HN 0.515 nan 8.250 nan 0.000 0.453 370 D N 0.466 120.833 120.400 -0.055 0.000 2.162 370 D HA -0.076 4.569 4.640 0.008 0.000 0.203 370 D C 1.923 178.193 176.300 -0.050 0.000 0.967 370 D CA 0.700 54.675 54.000 -0.042 0.000 0.840 370 D CB 0.052 40.833 40.800 -0.032 0.000 0.972 370 D HN 0.156 nan 8.370 nan 0.000 0.482 371 L N 0.685 121.861 121.223 -0.078 0.000 2.141 371 L HA -0.089 4.256 4.340 0.008 0.000 0.209 371 L C 2.402 179.211 176.870 -0.102 0.000 1.094 371 L CA 0.529 55.317 54.840 -0.086 0.000 0.763 371 L CB -0.047 41.942 42.059 -0.117 0.000 0.908 371 L HN 0.000 nan 8.230 nan 0.000 0.437 372 I N -1.101 119.383 120.570 -0.145 0.000 2.333 372 I HA -0.254 3.921 4.170 0.008 0.000 0.246 372 I C 2.603 178.695 176.117 -0.041 0.000 1.106 372 I CA 0.906 62.122 61.300 -0.140 0.000 1.411 372 I CB -0.274 37.611 38.000 -0.192 0.000 1.082 372 I HN 0.328 nan 8.210 nan 0.000 0.420 373 Q N 1.269 121.050 119.800 -0.031 0.000 2.226 373 Q HA -0.230 4.115 4.340 0.008 0.000 0.204 373 Q C 2.133 178.147 176.000 0.023 0.000 0.975 373 Q CA 1.272 57.077 55.803 0.003 0.000 0.866 373 Q CB 0.019 28.755 28.738 -0.003 0.000 0.915 373 Q HN 0.255 nan 8.270 nan 0.000 0.440 374 K N -0.121 120.288 120.400 0.016 0.000 2.057 374 K HA -0.077 4.248 4.320 0.008 0.000 0.206 374 K C 1.453 178.102 176.600 0.082 0.000 1.050 374 K CA 1.456 57.765 56.287 0.035 0.000 0.935 374 K CB -0.399 32.114 32.500 0.022 0.000 0.715 374 K HN 0.270 nan 8.250 nan 0.000 0.439 375 G N 0.479 109.343 108.800 0.107 0.000 3.523 375 G HA2 0.004 3.969 3.960 0.008 0.000 0.270 375 G HA3 0.004 3.969 3.960 0.008 0.000 0.270 375 G C 1.025 176.090 174.900 0.275 0.000 1.134 375 G CA 0.266 45.502 45.100 0.227 0.000 0.825 375 G HN 0.340 nan 8.290 nan 0.000 0.534 376 S N -0.193 115.611 115.700 0.172 0.000 2.461 376 S HA 0.099 4.574 4.470 0.008 0.000 0.228 376 S C 0.771 175.491 174.600 0.199 0.000 1.005 376 S CA -0.067 58.231 58.200 0.163 0.000 0.942 376 S CB 0.311 63.565 63.200 0.091 0.000 0.776 376 S HN 0.248 nan 8.310 nan 0.000 0.514 377 N N 0.577 119.375 118.700 0.162 0.000 2.240 377 N HA 0.361 5.106 4.740 0.008 0.000 0.302 377 N C -1.826 173.633 175.510 -0.086 0.000 1.106 377 N CA -0.589 52.518 53.050 0.095 0.000 0.778 377 N CB 1.410 39.936 38.487 0.065 0.000 1.431 377 N HN 0.144 nan 8.380 nan 0.000 0.479 378 F N 2.572 122.210 119.950 -0.521 0.000 2.533 378 F HA 0.010 4.542 4.527 0.008 0.000 0.378 378 F C 1.872 177.499 175.800 -0.288 0.000 1.070 378 F CA -0.601 56.891 58.000 -0.847 0.000 1.172 378 F CB 0.164 38.822 39.000 -0.570 0.000 1.085 378 F HN 0.510 nan 8.300 nan 0.000 0.552 379 S N 5.338 120.823 115.700 -0.358 0.000 2.423 379 S HA 0.029 4.504 4.470 0.008 0.000 0.231 379 S C 1.451 175.758 174.600 -0.489 0.000 1.014 379 S CA 0.497 58.517 58.200 -0.301 0.000 0.965 379 S CB -0.712 62.402 63.200 -0.143 0.000 0.785 379 S HN 1.832 nan 8.310 nan 0.000 0.495 380 A N -0.144 122.006 122.820 -1.118 0.000 2.860 380 A HA -0.174 4.151 4.320 0.008 0.000 0.267 380 A C 1.306 178.655 177.584 -0.391 0.000 1.421 380 A CA 1.095 52.542 52.037 -0.983 0.000 0.831 380 A CB -2.217 16.495 19.000 -0.480 0.000 1.041 380 A HN 0.567 nan 8.150 nan 0.000 0.623 381 Q N -0.560 119.074 119.800 -0.277 0.000 2.424 381 Q HA 0.189 4.534 4.340 0.008 0.000 0.204 381 Q C 0.860 176.848 176.000 -0.021 0.000 0.933 381 Q CA 1.342 57.082 55.803 -0.105 0.000 0.929 381 Q CB 0.241 28.941 28.738 -0.062 0.000 1.037 381 Q HN 1.754 nan 8.270 nan 0.000 0.511 382 S N -1.527 114.190 115.700 0.028 0.000 2.686 382 S HA 0.392 4.867 4.470 0.008 0.000 0.273 382 S C -3.147 171.635 174.600 0.304 0.000 1.060 382 S CA -1.264 57.018 58.200 0.137 0.000 0.845 382 S CB 0.885 64.155 63.200 0.116 0.000 1.086 382 S HN -0.207 nan 8.310 nan 0.000 0.461 383 P HA 0.430 nan 4.420 nan 0.000 0.266 383 P C -0.324 177.241 177.300 0.442 0.000 1.193 383 P CA 0.186 63.515 63.100 0.381 0.000 0.770 383 P CB 0.197 32.032 31.700 0.225 0.000 0.836 384 A N 2.410 125.542 122.820 0.521 0.000 2.242 384 A HA 0.533 4.858 4.320 0.008 0.000 0.304 384 A C -0.380 177.382 177.584 0.297 0.000 1.100 384 A CA -0.490 51.782 52.037 0.392 0.000 0.860 384 A CB 0.571 19.735 19.000 0.273 0.000 1.168 384 A HN 0.380 nan 8.150 nan 0.000 0.503 385 V N 1.092 121.132 119.914 0.210 0.000 2.612 385 V HA 0.350 4.475 4.120 0.008 0.000 0.301 385 V C -2.270 173.857 176.094 0.055 0.000 1.046 385 V CA -1.766 60.637 62.300 0.172 0.000 0.946 385 V CB 1.724 33.608 31.823 0.102 0.000 1.003 385 V HN 0.734 nan 8.190 nan 0.000 0.459 386 P HA 0.085 nan 4.420 nan 0.000 0.260 386 P C 0.469 177.639 177.300 -0.215 0.000 1.185 386 P CA 0.629 63.517 63.100 -0.353 0.000 0.763 386 P CB 0.143 31.683 31.700 -0.266 0.000 0.776 387 I N 0.636 121.059 120.570 -0.245 0.000 4.227 387 I HA 0.308 4.483 4.170 0.008 0.000 0.334 387 I C -0.376 175.690 176.117 -0.085 0.000 1.341 387 I CA -0.154 61.062 61.300 -0.139 0.000 1.123 387 I CB 0.449 38.359 38.000 -0.149 0.000 1.097 387 I HN 0.169 nan 8.210 nan 0.000 0.399 388 S N 0.694 116.335 115.700 -0.098 0.000 2.578 388 S HA 0.525 5.000 4.470 0.008 0.000 0.285 388 S C -0.977 173.662 174.600 0.065 0.000 1.126 388 S CA -0.805 57.409 58.200 0.023 0.000 0.878 388 S CB 0.808 63.979 63.200 -0.048 0.000 1.091 388 S HN 0.454 nan 8.310 nan 0.000 0.450 389 Y N -0.982 119.235 120.300 -0.138 0.000 2.665 389 Y HA 0.942 5.497 4.550 0.009 0.000 0.336 389 Y C -0.792 175.034 175.900 -0.122 0.000 1.085 389 Y CA -1.137 56.879 58.100 -0.140 0.000 1.096 389 Y CB 1.593 39.974 38.460 -0.132 0.000 1.301 389 Y HN 0.635 nan 8.280 nan 0.000 0.493 390 T N 1.387 115.799 114.554 -0.237 0.000 2.971 390 T HA 0.418 4.774 4.350 0.008 0.000 0.304 390 T C -0.811 173.726 174.700 -0.272 0.000 1.038 390 T CA -0.798 61.120 62.100 -0.303 0.000 1.007 390 T CB 1.413 70.167 68.868 -0.190 0.000 1.055 390 T HN 0.908 nan 8.240 nan 0.000 0.451 391 T N 0.173 114.530 114.554 -0.329 0.000 2.943 391 T HA 0.819 5.174 4.350 0.008 0.000 0.284 391 T C -0.377 174.076 174.700 -0.412 0.000 1.015 391 T CA -0.834 61.053 62.100 -0.356 0.000 1.042 391 T CB 1.376 70.041 68.868 -0.337 0.000 1.055 391 T HN 0.375 nan 8.240 nan 0.000 0.500 392 S N 0.727 116.083 115.700 -0.574 0.000 2.614 392 S HA 0.504 4.979 4.470 0.008 0.000 0.288 392 S C -0.680 173.708 174.600 -0.355 0.000 1.137 392 S CA -0.852 57.067 58.200 -0.468 0.000 0.992 392 S CB 0.349 63.164 63.200 -0.641 0.000 1.026 392 S HN 0.605 nan 8.310 nan 0.000 0.486 393 F N 1.486 121.405 119.950 -0.052 0.000 2.623 393 F HA -0.039 4.493 4.527 0.008 0.000 0.386 393 F C 1.883 177.823 175.800 0.232 0.000 1.068 393 F CA -0.039 58.020 58.000 0.099 0.000 1.265 393 F CB -0.013 39.100 39.000 0.188 0.000 1.026 393 F HN 0.371 nan 8.300 nan 0.000 0.568 394 V N 3.213 123.400 119.914 0.455 0.000 2.407 394 V HA -0.287 3.838 4.120 0.008 0.000 0.248 394 V C 2.420 178.734 176.094 0.365 0.000 1.055 394 V CA 2.101 64.647 62.300 0.410 0.000 1.049 394 V CB -0.556 31.434 31.823 0.278 0.000 0.662 394 V HN 0.827 nan 8.190 nan 0.000 0.455 395 K N 0.622 121.259 120.400 0.395 0.000 2.009 395 K HA -0.230 4.095 4.320 0.008 0.000 0.210 395 K C 1.516 178.342 176.600 0.376 0.000 1.049 395 K CA 2.120 58.636 56.287 0.380 0.000 0.929 395 K CB -0.116 32.589 32.500 0.343 0.000 0.714 395 K HN 0.714 nan 8.250 nan 0.000 0.440 396 D N -1.980 118.593 120.400 0.288 0.000 2.500 396 D HA 0.003 4.648 4.640 0.008 0.000 0.217 396 D C -0.258 176.163 176.300 0.201 0.000 1.159 396 D CA -0.168 53.948 54.000 0.194 0.000 0.828 396 D CB -0.061 40.782 40.800 0.071 0.000 1.039 396 D HN 0.187 nan 8.370 nan 0.000 0.512 397 N N 0.487 119.354 118.700 0.278 0.000 2.753 397 N HA -0.155 4.590 4.740 0.008 0.000 0.251 397 N C -0.596 175.013 175.510 0.165 0.000 1.097 397 N CA 1.112 54.319 53.050 0.262 0.000 0.786 397 N CB -1.962 36.679 38.487 0.257 0.000 1.137 397 N HN 0.523 nan 8.380 nan 0.000 0.566 398 S N 0.139 115.950 115.700 0.184 0.000 2.548 398 S HA 0.444 4.919 4.470 0.008 0.000 0.277 398 S C 0.746 175.445 174.600 0.166 0.000 1.315 398 S CA -0.869 57.421 58.200 0.150 0.000 1.050 398 S CB 1.435 64.713 63.200 0.130 0.000 0.918 398 S HN 0.129 nan 8.310 nan 0.000 0.497 399 I N 2.370 122.974 120.570 0.057 0.000 2.845 399 I HA 0.120 4.295 4.170 0.008 0.000 0.296 399 I C 0.998 177.153 176.117 0.063 0.000 1.216 399 I CA -0.165 61.126 61.300 -0.015 0.000 1.438 399 I CB -0.753 37.226 38.000 -0.035 0.000 1.342 399 I HN 0.921 nan 8.210 nan 0.000 0.577 400 A N 5.714 128.496 122.820 -0.063 0.000 2.304 400 A HA 0.693 5.018 4.320 0.008 0.000 0.301 400 A C 0.201 177.754 177.584 -0.051 0.000 1.132 400 A CA -0.306 51.703 52.037 -0.046 0.000 0.819 400 A CB 0.505 19.215 19.000 -0.485 0.000 1.094 400 A HN 0.695 nan 8.150 nan 0.000 0.492 401 T N 2.513 117.084 114.554 0.028 0.000 2.863 401 T HA 0.525 4.880 4.350 0.008 0.000 0.285 401 T C -0.431 174.265 174.700 -0.007 0.000 1.009 401 T CA -0.255 61.839 62.100 -0.010 0.000 0.989 401 T CB 0.605 69.481 68.868 0.015 0.000 1.004 401 T HN 0.420 nan 8.240 nan 0.000 0.455 402 I N 3.160 123.708 120.570 -0.037 0.000 2.359 402 I HA 0.404 4.579 4.170 0.008 0.000 0.294 402 I C 0.140 176.250 176.117 -0.011 0.000 0.987 402 I CA -0.685 60.602 61.300 -0.022 0.000 1.225 402 I CB 1.622 39.595 38.000 -0.044 0.000 1.366 402 I HN 0.607 nan 8.210 nan 0.000 0.466 403 Q N 5.400 125.207 119.800 0.011 0.000 2.322 403 Q HA 0.399 4.744 4.340 0.008 0.000 0.265 403 Q C -1.121 174.901 176.000 0.035 0.000 0.985 403 Q CA -0.468 55.340 55.803 0.010 0.000 0.849 403 Q CB 1.429 30.174 28.738 0.011 0.000 1.274 403 Q HN 0.468 nan 8.270 nan 0.000 0.449 404 N N 3.548 122.261 118.700 0.023 0.000 2.407 404 N HA 0.417 5.162 4.740 0.008 0.000 0.277 404 N C -1.382 174.139 175.510 0.018 0.000 0.995 404 N CA -0.536 52.551 53.050 0.062 0.000 0.903 404 N CB 1.323 39.838 38.487 0.048 0.000 1.218 404 N HN 0.544 nan 8.380 nan 0.000 0.487 405 N N 0.502 119.208 118.700 0.010 0.000 2.284 405 N HA 0.485 5.230 4.740 0.008 0.000 0.300 405 N C -0.787 174.713 175.510 -0.016 0.000 1.047 405 N CA -0.172 52.869 53.050 -0.016 0.000 0.821 405 N CB 2.474 40.940 38.487 -0.035 0.000 1.337 405 N HN 0.376 nan 8.380 nan 0.000 0.482 406 T N 0.049 114.609 114.554 0.010 0.000 2.885 406 T HA 0.279 4.634 4.350 0.008 0.000 0.322 406 T C -1.804 172.956 174.700 0.100 0.000 1.387 406 T CA -0.606 61.513 62.100 0.031 0.000 1.041 406 T CB 1.187 70.073 68.868 0.031 0.000 1.287 406 T HN 0.227 nan 8.240 nan 0.000 0.491 407 D N 1.689 122.143 120.400 0.091 0.000 2.294 407 D HA 0.664 5.309 4.640 0.008 0.000 0.250 407 D C -0.483 175.944 176.300 0.212 0.000 1.058 407 D CA 0.369 54.441 54.000 0.121 0.000 0.950 407 D CB 0.871 41.684 40.800 0.023 0.000 1.158 407 D HN 0.639 nan 8.370 nan 0.000 0.453 408 Y N -2.300 117.972 120.300 -0.047 0.000 2.725 408 Y HA 0.529 5.083 4.550 0.007 0.000 0.333 408 Y C -1.666 174.197 175.900 -0.061 0.000 1.242 408 Y CA -1.339 56.724 58.100 -0.061 0.000 1.059 408 Y CB 0.982 39.405 38.460 -0.061 0.000 1.306 408 Y HN 0.044 nan 8.280 nan 0.000 0.454 409 I N 2.406 122.939 120.570 -0.062 0.000 2.328 409 I HA 0.272 4.447 4.170 0.008 0.000 0.287 409 I C -0.270 175.814 176.117 -0.054 0.000 1.012 409 I CA -0.505 60.695 61.300 -0.166 0.000 1.195 409 I CB 0.971 38.837 38.000 -0.223 0.000 1.350 409 I HN 0.787 nan 8.210 nan 0.000 0.464 410 E N 4.697 124.804 120.200 -0.155 0.000 2.259 410 E HA 0.295 4.651 4.350 0.008 0.000 0.281 410 E C -0.812 175.812 176.600 0.040 0.000 1.027 410 E CA -0.201 56.196 56.400 -0.005 0.000 0.838 410 E CB 0.958 30.590 29.700 -0.114 0.000 1.066 410 E HN 0.484 nan 8.360 nan 0.000 0.401 411 T N 5.100 119.723 114.554 0.115 0.000 2.821 411 T HA 0.252 4.607 4.350 0.008 0.000 0.307 411 T C -0.826 173.932 174.700 0.097 0.000 1.034 411 T CA -0.685 61.485 62.100 0.117 0.000 0.953 411 T CB 0.568 69.564 68.868 0.212 0.000 0.968 411 T HN 0.199 nan 8.240 nan 0.000 0.462 412 K N 3.248 123.694 120.400 0.077 0.000 2.316 412 K HA 0.499 4.824 4.320 0.008 0.000 0.267 412 K C -0.762 175.885 176.600 0.078 0.000 1.025 412 K CA -0.648 55.682 56.287 0.072 0.000 0.896 412 K CB 0.845 33.381 32.500 0.060 0.000 1.124 412 K HN 0.333 nan 8.250 nan 0.000 0.451 413 V N 3.743 123.704 119.914 0.079 0.000 2.383 413 V HA 0.398 4.523 4.120 0.008 0.000 0.275 413 V C 0.139 176.266 176.094 0.055 0.000 1.036 413 V CA -0.589 61.756 62.300 0.076 0.000 0.889 413 V CB 1.370 33.244 31.823 0.085 0.000 0.985 413 V HN 0.688 nan 8.190 nan 0.000 0.459 414 T N 3.229 117.815 114.554 0.054 0.000 2.918 414 T HA 0.484 4.839 4.350 0.008 0.000 0.286 414 T C -0.197 174.511 174.700 0.013 0.000 1.026 414 T CA -0.478 61.626 62.100 0.007 0.000 1.031 414 T CB 1.719 70.599 68.868 0.019 0.000 1.046 414 T HN 0.626 nan 8.240 nan 0.000 0.479 415 S N 1.624 117.284 115.700 -0.066 0.000 2.707 415 S HA 0.540 5.015 4.470 0.008 0.000 0.312 415 S C -1.522 173.047 174.600 -0.052 0.000 1.116 415 S CA -0.663 57.535 58.200 -0.003 0.000 1.078 415 S CB 0.006 63.203 63.200 -0.005 0.000 0.997 415 S HN 0.504 nan 8.310 nan 0.000 0.477 416 Y N 3.572 123.886 120.300 0.025 0.000 2.327 416 Y HA 0.473 5.029 4.550 0.010 0.000 0.336 416 Y C 0.845 176.775 175.900 0.049 0.000 1.035 416 Y CA -0.518 57.611 58.100 0.048 0.000 1.165 416 Y CB 0.979 39.489 38.460 0.083 0.000 1.181 416 Y HN 0.422 nan 8.280 nan 0.000 0.494 417 K N 1.995 122.480 120.400 0.142 0.000 2.208 417 K HA 0.283 4.608 4.320 0.008 0.000 0.247 417 K C -1.015 175.625 176.600 0.067 0.000 0.953 417 K CA -1.209 55.128 56.287 0.082 0.000 0.837 417 K CB 1.312 33.836 32.500 0.040 0.000 1.131 417 K HN 0.573 nan 8.250 nan 0.000 0.431 418 D N 0.534 120.957 120.400 0.039 0.000 2.443 418 D HA 0.218 4.863 4.640 0.008 0.000 0.234 418 D C 0.249 176.565 176.300 0.028 0.000 1.172 418 D CA 0.944 54.956 54.000 0.021 0.000 0.878 418 D CB 0.710 41.507 40.800 -0.005 0.000 1.204 418 D HN 0.678 nan 8.370 nan 0.000 0.453 419 G N -1.522 107.302 108.800 0.039 0.000 2.632 419 G HA2 0.642 4.607 3.960 0.008 0.000 0.292 419 G HA3 0.642 4.607 3.960 0.008 0.000 0.292 419 G C -1.768 173.158 174.900 0.044 0.000 1.465 419 G CA -0.260 44.866 45.100 0.043 0.000 0.824 419 G HN 0.569 nan 8.290 nan 0.000 0.509 420 A N -0.385 122.435 122.820 -0.000 0.000 2.354 420 A HA 0.888 5.213 4.320 0.008 0.000 0.321 420 A C -1.412 176.153 177.584 -0.031 0.000 1.125 420 A CA -0.725 51.263 52.037 -0.082 0.000 0.799 420 A CB 1.986 20.913 19.000 -0.121 0.000 1.293 420 A HN 1.698 nan 8.150 nan 0.000 0.452 421 L N 0.902 122.059 121.223 -0.110 0.000 2.372 421 L HA 0.659 5.004 4.340 0.008 0.000 0.274 421 L C -0.618 176.159 176.870 -0.154 0.000 0.988 421 L CA 0.274 55.079 54.840 -0.058 0.000 0.833 421 L CB 1.912 44.001 42.059 0.049 0.000 1.236 421 L HN 0.605 nan 8.230 nan 0.000 0.410 422 T N 6.286 120.778 114.554 -0.103 0.000 2.771 422 T HA 0.577 4.932 4.350 0.008 0.000 0.281 422 T C -0.247 174.390 174.700 -0.105 0.000 0.982 422 T CA -0.299 61.723 62.100 -0.131 0.000 0.978 422 T CB 0.824 69.635 68.868 -0.096 0.000 0.930 422 T HN 0.435 nan 8.240 nan 0.000 0.447 423 L N 4.379 125.494 121.223 -0.179 0.000 2.282 423 L HA 0.517 4.862 4.340 0.008 0.000 0.288 423 L C 0.053 176.864 176.870 -0.098 0.000 1.033 423 L CA -0.921 53.820 54.840 -0.165 0.000 0.807 423 L CB 0.712 42.498 42.059 -0.456 0.000 1.209 423 L HN 0.515 nan 8.230 nan 0.000 0.423 424 N N 1.377 120.119 118.700 0.071 0.000 2.284 424 N HA 0.366 5.111 4.740 0.008 0.000 0.300 424 N C -1.247 174.491 175.510 0.379 0.000 1.047 424 N CA -0.652 52.487 53.050 0.147 0.000 0.821 424 N CB 2.118 40.661 38.487 0.092 0.000 1.337 424 N HN 0.489 nan 8.380 nan 0.000 0.482 425 H N 0.499 119.723 119.070 0.256 0.000 2.658 425 H HA 0.403 4.964 4.556 0.008 0.000 0.337 425 H C -1.109 174.298 175.328 0.131 0.000 1.009 425 H CA -0.566 55.653 56.048 0.284 0.000 1.231 425 H CB 0.845 30.817 29.762 0.350 0.000 1.508 425 H HN 0.476 nan 8.280 nan 0.000 0.517 426 D N 3.206 123.588 120.400 -0.031 0.000 2.636 426 D HA 0.166 4.811 4.640 0.008 0.000 0.270 426 D C 0.422 176.620 176.300 -0.169 0.000 1.430 426 D CA -0.076 53.819 54.000 -0.176 0.000 0.796 426 D CB 1.157 41.926 40.800 -0.052 0.000 1.117 426 D HN 0.678 nan 8.370 nan 0.000 0.480 427 G N 0.231 108.800 108.800 -0.386 0.000 2.389 427 G HA2 0.439 4.404 3.960 0.008 0.000 0.317 427 G HA3 0.439 4.404 3.960 0.008 0.000 0.317 427 G C 0.905 175.602 174.900 -0.338 0.000 1.137 427 G CA -0.414 44.556 45.100 -0.217 0.000 0.870 427 G HN 0.030 nan 8.290 nan 0.000 0.496 428 A N 1.391 124.225 122.820 0.023 0.000 2.264 428 A HA 0.320 4.645 4.320 0.008 0.000 0.207 428 A C 0.569 178.254 177.584 0.168 0.000 1.196 428 A CA 0.312 52.391 52.037 0.070 0.000 0.778 428 A CB -0.964 18.115 19.000 0.132 0.000 0.779 428 A HN 0.756 nan 8.150 nan 0.000 0.483 429 F N -3.606 116.427 119.950 0.138 0.000 2.557 429 F HA 0.685 5.216 4.527 0.008 0.000 0.336 429 F C -0.280 175.704 175.800 0.307 0.000 1.058 429 F CA -1.693 56.408 58.000 0.167 0.000 0.988 429 F CB 0.949 40.034 39.000 0.141 0.000 1.275 429 F HN -0.268 nan 8.300 nan 0.000 0.488 430 V N 2.631 122.768 119.914 0.371 0.000 2.372 430 V HA 0.510 4.635 4.120 0.008 0.000 0.261 430 V C 0.668 177.035 176.094 0.455 0.000 1.055 430 V CA -0.407 62.113 62.300 0.367 0.000 0.930 430 V CB -0.489 31.547 31.823 0.356 0.000 1.031 430 V HN 1.023 nan 8.190 nan 0.000 0.479 431 A N 6.316 129.243 122.820 0.179 0.000 2.259 431 A HA 0.836 5.161 4.320 0.008 0.000 0.278 431 A C 0.397 177.959 177.584 -0.037 0.000 1.107 431 A CA -0.520 51.456 52.037 -0.103 0.000 0.828 431 A CB 0.661 19.094 19.000 -0.945 0.000 1.111 431 A HN 0.757 nan 8.150 nan 0.000 0.498 432 R N -0.369 120.044 120.500 -0.145 0.000 2.745 432 R HA 0.267 4.612 4.340 0.008 0.000 0.290 432 R C -2.125 174.093 176.300 -0.137 0.000 1.260 432 R CA -0.162 55.830 56.100 -0.179 0.000 1.045 432 R CB 0.962 31.003 30.300 -0.431 0.000 1.257 432 R HN 0.583 nan 8.270 nan 0.000 0.400 433 F N 2.469 122.329 119.950 -0.150 0.000 2.397 433 F HA 0.494 5.025 4.527 0.007 0.000 0.331 433 F C -0.040 175.689 175.800 -0.119 0.000 1.090 433 F CA -0.490 57.529 58.000 0.033 0.000 1.065 433 F CB 0.872 39.974 39.000 0.171 0.000 1.184 433 F HN 0.260 nan 8.300 nan 0.000 0.499 434 Y N 0.789 121.253 120.300 0.273 0.000 2.391 434 Y HA 0.697 5.251 4.550 0.008 0.000 0.341 434 Y C -0.736 175.222 175.900 0.097 0.000 0.965 434 Y CA -1.155 57.013 58.100 0.114 0.000 1.067 434 Y CB 2.086 40.583 38.460 0.062 0.000 1.199 434 Y HN 0.258 nan 8.280 nan 0.000 0.450 435 V N 3.888 123.855 119.914 0.088 0.000 2.760 435 V HA 0.550 4.675 4.120 0.008 0.000 0.309 435 V C -1.298 174.764 176.094 -0.053 0.000 1.077 435 V CA -1.293 61.113 62.300 0.178 0.000 0.910 435 V CB 1.663 33.666 31.823 0.301 0.000 1.008 435 V HN 0.643 nan 8.190 nan 0.000 0.424 436 Y N 2.018 122.546 120.300 0.381 0.000 2.669 436 Y HA 0.899 5.453 4.550 0.007 0.000 0.335 436 Y C -0.335 175.786 175.900 0.369 0.000 1.116 436 Y CA -1.338 56.882 58.100 0.200 0.000 1.081 436 Y CB 1.736 40.219 38.460 0.038 0.000 1.297 436 Y HN 0.850 nan 8.280 nan 0.000 0.484 437 W N -1.582 119.835 121.300 0.195 0.000 2.900 437 W HA 0.714 5.380 4.660 0.009 0.000 0.382 437 W C -2.425 174.116 176.519 0.036 0.000 1.108 437 W CA -1.110 56.258 57.345 0.039 0.000 1.132 437 W CB 0.787 30.181 29.460 -0.110 0.000 1.474 437 W HN 0.443 nan 8.180 nan 0.000 0.566 438 E N 0.711 121.056 120.200 0.242 0.000 2.288 438 E HA 0.411 4.766 4.350 0.008 0.000 0.268 438 E C -1.601 175.135 176.600 0.227 0.000 0.885 438 E CA -1.143 55.325 56.400 0.114 0.000 0.767 438 E CB 2.816 32.549 29.700 0.055 0.000 1.220 438 E HN 0.426 nan 8.360 nan 0.000 0.427 439 E N 2.497 122.779 120.200 0.136 0.000 2.216 439 E HA 0.276 4.631 4.350 0.008 0.000 0.260 439 E C -0.981 175.633 176.600 0.024 0.000 0.880 439 E CA -0.502 55.973 56.400 0.125 0.000 0.765 439 E CB 1.033 30.837 29.700 0.173 0.000 1.174 439 E HN 0.271 nan 8.360 nan 0.000 0.417 440 L N 3.367 124.569 121.223 -0.035 0.000 2.349 440 L HA 0.572 4.917 4.340 0.008 0.000 0.275 440 L C 0.723 177.505 176.870 -0.147 0.000 1.115 440 L CA 0.134 54.941 54.840 -0.054 0.000 0.820 440 L CB 0.991 43.065 42.059 0.025 0.000 1.135 440 L HN 0.738 nan 8.230 nan 0.000 0.445 441 G N 2.501 111.204 108.800 -0.163 0.000 2.871 441 G HA2 0.498 4.463 3.960 0.008 0.000 0.282 441 G HA3 0.498 4.463 3.960 0.008 0.000 0.282 441 G C -1.279 173.368 174.900 -0.422 0.000 1.212 441 G CA -0.357 44.568 45.100 -0.290 0.000 0.812 441 G HN 0.550 nan 8.290 nan 0.000 0.547 442 H N 0.102 119.214 119.070 0.069 0.000 2.851 442 H HA 0.405 4.966 4.556 0.008 0.000 0.372 442 H C -0.764 174.605 175.328 0.069 0.000 1.158 442 H CA -0.481 55.611 56.048 0.074 0.000 1.159 442 H CB 2.269 32.063 29.762 0.055 0.000 1.757 442 H HN 0.739 nan 8.280 nan 0.000 0.546 443 D N 0.285 120.819 120.400 0.223 0.000 2.440 443 D HA 0.227 4.872 4.640 0.008 0.000 0.269 443 D C 1.217 177.596 176.300 0.131 0.000 1.249 443 D CA -0.271 53.822 54.000 0.156 0.000 1.055 443 D CB 0.385 41.278 40.800 0.155 0.000 1.104 443 D HN 0.434 nan 8.370 nan 0.000 0.561 444 A N -0.369 122.512 122.820 0.102 0.000 1.898 444 A HA -0.143 4.182 4.320 0.008 0.000 0.216 444 A C 1.614 179.236 177.584 0.063 0.000 1.181 444 A CA 1.706 53.786 52.037 0.072 0.000 0.620 444 A CB -0.911 18.125 19.000 0.060 0.000 0.819 444 A HN 0.603 nan 8.150 nan 0.000 0.442 445 D N -1.441 119.023 120.400 0.107 0.000 2.350 445 D HA 0.248 4.893 4.640 0.008 0.000 0.216 445 D C 1.381 177.651 176.300 -0.050 0.000 0.968 445 D CA 1.475 55.536 54.000 0.103 0.000 0.894 445 D CB -0.007 40.977 40.800 0.306 0.000 0.909 445 D HN 0.632 nan 8.370 nan 0.000 0.520 446 G N -1.236 107.541 108.800 -0.039 0.000 2.179 446 G HA2 -0.273 3.692 3.960 0.008 0.000 0.220 446 G HA3 -0.273 3.692 3.960 0.008 0.000 0.220 446 G C -0.099 174.675 174.900 -0.210 0.000 0.990 446 G CA -0.436 44.547 45.100 -0.196 0.000 0.646 446 G HN 0.297 nan 8.290 nan 0.000 0.517 447 Y N 1.515 121.850 120.300 0.058 0.000 2.336 447 Y HA 0.490 5.045 4.550 0.008 0.000 0.331 447 Y C 1.140 177.159 175.900 0.198 0.000 1.211 447 Y CA -0.314 57.843 58.100 0.094 0.000 1.346 447 Y CB 0.557 39.052 38.460 0.058 0.000 1.271 447 Y HN 0.181 nan 8.280 nan 0.000 0.538 448 E N 1.452 121.871 120.200 0.366 0.000 2.344 448 E HA 0.155 4.510 4.350 0.008 0.000 0.270 448 E C -0.280 176.421 176.600 0.168 0.000 1.021 448 E CA -0.244 56.333 56.400 0.295 0.000 0.887 448 E CB 0.622 30.456 29.700 0.224 0.000 0.997 448 E HN 0.631 nan 8.360 nan 0.000 0.429 449 T N -0.020 114.591 114.554 0.096 0.000 2.950 449 T HA 0.689 5.045 4.350 0.008 0.000 0.288 449 T C -0.025 174.692 174.700 0.028 0.000 1.035 449 T CA -0.843 61.293 62.100 0.060 0.000 1.028 449 T CB 0.894 69.795 68.868 0.055 0.000 1.109 449 T HN 0.274 nan 8.240 nan 0.000 0.514 450 I N 0.768 121.351 120.570 0.022 0.000 2.447 450 I HA 0.504 4.679 4.170 0.008 0.000 0.287 450 I C -0.155 175.965 176.117 0.005 0.000 1.023 450 I CA -0.821 60.487 61.300 0.012 0.000 1.083 450 I CB 2.055 40.061 38.000 0.010 0.000 1.245 450 I HN 0.470 nan 8.210 nan 0.000 0.434 451 R N 3.317 123.818 120.500 0.002 0.000 2.437 451 R HA 0.507 4.852 4.340 0.008 0.000 0.310 451 R C -0.701 175.571 176.300 -0.048 0.000 0.955 451 R CA -0.333 55.759 56.100 -0.013 0.000 0.851 451 R CB 1.911 32.211 30.300 0.000 0.000 1.161 451 R HN 0.550 nan 8.270 nan 0.000 0.446 452 S N 3.095 118.753 115.700 -0.071 0.000 2.528 452 S HA 0.377 4.852 4.470 0.008 0.000 0.277 452 S C -0.329 174.146 174.600 -0.209 0.000 1.297 452 S CA -0.270 57.858 58.200 -0.121 0.000 1.052 452 S CB 0.395 63.544 63.200 -0.086 0.000 0.917 452 S HN 0.377 nan 8.310 nan 0.000 0.492 453 R N 1.412 121.651 120.500 -0.436 0.000 2.795 453 R HA 0.596 4.941 4.340 0.008 0.000 0.275 453 R C -0.939 174.877 176.300 -0.808 0.000 0.981 453 R CA -0.671 55.034 56.100 -0.658 0.000 0.917 453 R CB 2.098 31.887 30.300 -0.851 0.000 1.202 453 R HN 0.710 nan 8.270 nan 0.000 0.469 454 S N -0.117 115.257 115.700 -0.542 0.000 2.599 454 S HA 0.430 4.905 4.470 0.008 0.000 0.294 454 S C -1.058 173.452 174.600 -0.150 0.000 1.094 454 S CA -0.953 57.044 58.200 -0.338 0.000 0.931 454 S CB 1.540 64.694 63.200 -0.078 0.000 1.093 454 S HN 0.609 nan 8.310 nan 0.000 0.488 455 W N 2.625 123.889 121.300 -0.060 0.000 2.210 455 W HA 0.341 5.008 4.660 0.011 0.000 0.330 455 W C 1.464 178.019 176.519 0.060 0.000 1.334 455 W CA -0.148 57.300 57.345 0.173 0.000 1.227 455 W CB 0.556 30.149 29.460 0.222 0.000 1.178 455 W HN 0.960 nan 8.180 nan 0.000 0.560 456 S N 2.636 118.181 115.700 -0.258 0.000 2.419 456 S HA -0.124 4.351 4.470 0.008 0.000 0.235 456 S C 1.644 175.812 174.600 -0.720 0.000 1.019 456 S CA 1.182 59.151 58.200 -0.385 0.000 0.982 456 S CB -0.688 62.393 63.200 -0.199 0.000 0.789 456 S HN 0.781 nan 8.310 nan 0.000 0.490 457 G N 1.477 109.120 108.800 -1.928 0.000 3.181 457 G HA2 0.160 4.125 3.960 0.008 0.000 0.219 457 G HA3 0.160 4.125 3.960 0.008 0.000 0.219 457 G C -0.063 174.209 174.900 -1.047 0.000 1.182 457 G CA -0.668 43.366 45.100 -1.777 0.000 0.791 457 G HN 0.371 nan 8.290 nan 0.000 0.537 458 N N 1.179 119.501 118.700 -0.630 0.000 2.440 458 N HA 0.324 5.069 4.740 0.008 0.000 0.265 458 N C 1.321 176.309 175.510 -0.869 0.000 1.239 458 N CA 1.132 53.856 53.050 -0.544 0.000 0.909 458 N CB 0.906 39.218 38.487 -0.292 0.000 1.066 458 N HN 0.298 nan 8.380 nan 0.000 0.474 459 G N 1.273 109.333 108.800 -1.233 0.000 2.143 459 G HA2 -0.290 3.675 3.960 0.008 0.000 0.248 459 G HA3 -0.290 3.675 3.960 0.008 0.000 0.248 459 G C -0.533 173.912 174.900 -0.758 0.000 0.991 459 G CA -0.045 44.437 45.100 -1.029 0.000 0.689 459 G HN 0.571 nan 8.290 nan 0.000 0.522 460 Y N 0.608 120.666 120.300 -0.402 0.000 2.323 460 Y HA 0.454 5.009 4.550 0.008 0.000 0.331 460 Y C 0.955 176.706 175.900 -0.247 0.000 1.092 460 Y CA -1.089 56.843 58.100 -0.280 0.000 1.150 460 Y CB 0.770 39.069 38.460 -0.268 0.000 1.200 460 Y HN 0.051 nan 8.280 nan 0.000 0.472 461 N N 3.685 122.384 118.700 -0.001 0.000 2.454 461 N HA 0.072 4.817 4.740 0.008 0.000 0.254 461 N C -0.492 175.021 175.510 0.005 0.000 1.228 461 N CA 0.139 53.204 53.050 0.025 0.000 0.900 461 N CB 0.422 38.984 38.487 0.125 0.000 1.089 461 N HN 0.435 nan 8.380 nan 0.000 0.449 462 R N 0.850 121.371 120.500 0.035 0.000 2.480 462 R HA 0.528 4.873 4.340 0.008 0.000 0.306 462 R C 0.451 176.887 176.300 0.228 0.000 0.958 462 R CA -0.765 55.343 56.100 0.014 0.000 0.861 462 R CB 1.535 31.783 30.300 -0.086 0.000 1.171 462 R HN 0.626 nan 8.270 nan 0.000 0.445 463 G N 0.212 109.109 108.800 0.163 0.000 2.568 463 G HA2 0.424 4.389 3.960 0.008 0.000 0.293 463 G HA3 0.424 4.389 3.960 0.008 0.000 0.293 463 G C 0.722 175.613 174.900 -0.015 0.000 1.347 463 G CA 0.049 45.206 45.100 0.096 0.000 1.039 463 G HN 0.502 nan 8.290 nan 0.000 0.523 464 A N -1.390 121.371 122.820 -0.099 0.000 1.933 464 A HA -0.052 4.273 4.320 0.008 0.000 0.218 464 A C 1.740 179.161 177.584 -0.272 0.000 1.175 464 A CA 1.407 53.273 52.037 -0.285 0.000 0.628 464 A CB -0.458 18.399 19.000 -0.238 0.000 0.814 464 A HN 0.611 nan 8.150 nan 0.000 0.444 465 H N -3.093 115.975 119.070 -0.003 0.000 2.542 465 H HA 0.148 4.709 4.556 0.008 0.000 0.283 465 H C -0.606 174.756 175.328 0.058 0.000 1.059 465 H CA -0.629 55.426 56.048 0.013 0.000 1.162 465 H CB -0.213 29.548 29.762 -0.001 0.000 1.539 465 H HN 0.558 nan 8.280 nan 0.000 0.543 466 Y N 1.921 122.270 120.300 0.082 0.000 2.811 466 Y HA 0.053 4.607 4.550 0.008 0.000 0.334 466 Y C 0.334 176.261 175.900 0.045 0.000 1.247 466 Y CA 0.696 58.841 58.100 0.076 0.000 1.526 466 Y CB 0.509 39.037 38.460 0.114 0.000 1.284 466 Y HN 0.011 nan 8.280 nan 0.000 0.586 467 S N 3.598 118.862 115.700 -0.727 0.000 2.537 467 S HA 0.624 5.099 4.470 0.008 0.000 0.271 467 S C -1.151 173.039 174.600 -0.684 0.000 1.148 467 S CA -0.180 57.712 58.200 -0.514 0.000 0.868 467 S CB 1.701 64.765 63.200 -0.226 0.000 1.115 467 S HN 0.924 nan 8.310 nan 0.000 0.461 468 T N 1.758 116.052 114.554 -0.434 0.000 2.827 468 T HA 0.622 4.977 4.350 0.008 0.000 0.328 468 T C -1.890 172.671 174.700 -0.232 0.000 1.598 468 T CA -0.243 61.681 62.100 -0.294 0.000 1.043 468 T CB 1.698 70.468 68.868 -0.163 0.000 1.447 468 T HN 0.616 nan 8.240 nan 0.000 0.491 469 T N 3.920 118.359 114.554 -0.191 0.000 2.881 469 T HA 0.571 4.926 4.350 0.008 0.000 0.291 469 T C -0.547 173.985 174.700 -0.281 0.000 0.990 469 T CA -0.638 61.324 62.100 -0.230 0.000 0.976 469 T CB 0.587 69.346 68.868 -0.181 0.000 0.970 469 T HN 0.523 nan 8.240 nan 0.000 0.438 470 L N 3.273 124.230 121.223 -0.444 0.000 2.289 470 L HA 0.624 4.970 4.340 0.008 0.000 0.285 470 L C 0.478 176.862 176.870 -0.810 0.000 1.049 470 L CA -0.964 53.484 54.840 -0.652 0.000 0.804 470 L CB 0.744 42.256 42.059 -0.912 0.000 1.195 470 L HN 0.358 nan 8.230 nan 0.000 0.428 471 R N 2.930 122.999 120.500 -0.718 0.000 2.532 471 R HA 0.724 5.069 4.340 0.008 0.000 0.295 471 R C -1.316 174.556 176.300 -0.713 0.000 0.968 471 R CA -0.497 55.266 56.100 -0.561 0.000 0.916 471 R CB 1.861 31.993 30.300 -0.280 0.000 1.124 471 R HN 0.421 nan 8.270 nan 0.000 0.463 472 F N 0.828 120.644 119.950 -0.223 0.000 2.578 472 F HA 0.429 4.961 4.527 0.009 0.000 0.311 472 F C 0.276 175.960 175.800 -0.193 0.000 1.094 472 F CA -1.126 56.710 58.000 -0.274 0.000 0.923 472 F CB 2.184 40.972 39.000 -0.352 0.000 1.230 472 F HN 0.161 nan 8.300 nan 0.000 0.450 473 K N 0.436 120.837 120.400 0.002 0.000 2.177 473 K HA 0.439 4.764 4.320 0.008 0.000 0.238 473 K C 1.064 177.617 176.600 -0.078 0.000 1.015 473 K CA -0.471 55.761 56.287 -0.092 0.000 0.922 473 K CB 0.909 33.259 32.500 -0.249 0.000 1.127 473 K HN 0.809 nan 8.250 nan 0.000 0.469 474 G N 1.149 109.916 108.800 -0.056 0.000 2.470 474 G HA2 -0.229 3.736 3.960 0.008 0.000 0.220 474 G HA3 -0.229 3.736 3.960 0.008 0.000 0.220 474 G C 0.895 175.806 174.900 0.018 0.000 1.121 474 G CA 0.655 45.798 45.100 0.072 0.000 0.766 474 G HN 0.723 nan 8.290 nan 0.000 0.553 475 N N 0.393 118.959 118.700 -0.222 0.000 2.413 475 N HA 0.046 4.791 4.740 0.008 0.000 0.207 475 N C -0.109 175.306 175.510 -0.159 0.000 1.206 475 N CA -0.070 52.754 53.050 -0.377 0.000 0.832 475 N CB 0.085 38.031 38.487 -0.902 0.000 1.037 475 N HN 0.099 nan 8.380 nan 0.000 0.467 476 V N 0.904 120.748 119.914 -0.115 0.000 2.713 476 V HA 0.622 4.747 4.120 0.008 0.000 0.307 476 V C 0.154 176.189 176.094 -0.098 0.000 1.052 476 V CA -0.799 61.434 62.300 -0.111 0.000 0.967 476 V CB 1.426 33.036 31.823 -0.354 0.000 1.019 476 V HN 0.625 nan 8.190 nan 0.000 0.459 477 R N 1.716 122.198 120.500 -0.030 0.000 2.728 477 R HA 0.497 4.842 4.340 0.008 0.000 0.274 477 R C -0.700 175.626 176.300 0.044 0.000 1.032 477 R CA -0.888 55.204 56.100 -0.013 0.000 0.866 477 R CB 0.401 30.694 30.300 -0.011 0.000 1.263 477 R HN 0.407 nan 8.270 nan 0.000 0.475 478 N N -0.248 118.473 118.700 0.034 0.000 2.758 478 N HA -0.150 4.595 4.740 0.008 0.000 0.248 478 N C -0.915 174.652 175.510 0.096 0.000 1.076 478 N CA 1.022 54.105 53.050 0.055 0.000 0.696 478 N CB -1.362 37.155 38.487 0.051 0.000 0.979 478 N HN 0.616 nan 8.380 nan 0.000 0.550 479 I N 0.469 121.077 120.570 0.063 0.000 2.618 479 I HA 0.018 4.193 4.170 0.008 0.000 0.284 479 I C 0.877 177.076 176.117 0.135 0.000 1.146 479 I CA 0.480 61.836 61.300 0.093 0.000 1.425 479 I CB 0.434 38.387 38.000 -0.078 0.000 1.383 479 I HN -0.022 nan 8.210 nan 0.000 0.562 480 R N 5.006 125.646 120.500 0.233 0.000 2.513 480 R HA 0.693 5.038 4.340 0.008 0.000 0.301 480 R C -1.524 174.954 176.300 0.297 0.000 0.968 480 R CA -0.715 55.520 56.100 0.225 0.000 0.872 480 R CB 2.474 32.909 30.300 0.225 0.000 1.177 480 R HN 0.331 nan 8.270 nan 0.000 0.444 481 V N 3.371 123.404 119.914 0.198 0.000 2.531 481 V HA 0.450 4.575 4.120 0.008 0.000 0.301 481 V C -0.544 175.620 176.094 0.116 0.000 1.034 481 V CA -0.892 61.537 62.300 0.214 0.000 0.865 481 V CB 2.014 33.976 31.823 0.232 0.000 0.995 481 V HN 0.676 nan 8.190 nan 0.000 0.424 482 K N 3.144 123.655 120.400 0.186 0.000 2.318 482 K HA 0.879 5.204 4.320 0.008 0.000 0.249 482 K C -1.604 175.065 176.600 0.115 0.000 0.942 482 K CA -0.898 55.437 56.287 0.080 0.000 0.808 482 K CB 2.881 35.414 32.500 0.055 0.000 1.189 482 K HN 0.400 nan 8.250 nan 0.000 0.428 483 V N 3.316 123.217 119.914 -0.021 0.000 2.462 483 V HA 0.290 4.415 4.120 0.008 0.000 0.288 483 V C -0.631 175.398 176.094 -0.109 0.000 1.020 483 V CA -0.900 61.295 62.300 -0.175 0.000 0.857 483 V CB 0.893 32.509 31.823 -0.344 0.000 1.013 483 V HN 0.597 nan 8.190 nan 0.000 0.431 484 L N 3.685 124.889 121.223 -0.031 0.000 2.350 484 L HA 0.830 5.176 4.340 0.008 0.000 0.275 484 L C 0.923 177.895 176.870 0.170 0.000 1.099 484 L CA -0.161 54.721 54.840 0.070 0.000 0.808 484 L CB 1.212 43.335 42.059 0.107 0.000 1.149 484 L HN 0.715 nan 8.230 nan 0.000 0.442 485 G N 0.901 109.852 108.800 0.251 0.000 2.441 485 G HA2 0.664 4.629 3.960 0.008 0.000 0.334 485 G HA3 0.664 4.629 3.960 0.008 0.000 0.334 485 G C -0.831 174.303 174.900 0.390 0.000 1.161 485 G CA -0.563 44.749 45.100 0.353 0.000 0.935 485 G HN 0.769 nan 8.290 nan 0.000 0.488 486 A N 0.406 123.399 122.820 0.289 0.000 2.316 486 A HA 0.734 5.059 4.320 0.008 0.000 0.284 486 A C 0.469 177.909 177.584 -0.240 0.000 1.115 486 A CA -0.130 51.755 52.037 -0.252 0.000 0.812 486 A CB 0.457 19.309 19.000 -0.246 0.000 1.064 486 A HN 1.292 nan 8.150 nan 0.000 0.489 487 T N -0.188 114.130 114.554 -0.393 0.000 2.906 487 T HA 0.515 4.870 4.350 0.008 0.000 0.302 487 T C 0.475 174.964 174.700 -0.353 0.000 1.002 487 T CA 0.137 62.046 62.100 -0.319 0.000 0.988 487 T CB 1.042 69.720 68.868 -0.317 0.000 0.972 487 T HN 1.282 nan 8.240 nan 0.000 0.447 488 G N 4.020 112.668 108.800 -0.254 0.000 2.554 488 G HA2 0.380 4.345 3.960 0.008 0.000 0.280 488 G HA3 0.380 4.345 3.960 0.008 0.000 0.280 488 G C -0.018 174.685 174.900 -0.329 0.000 0.635 488 G CA -0.076 44.883 45.100 -0.235 0.000 2.103 488 G HN 1.088 nan 8.290 nan 0.000 0.551 489 L N -2.045 118.877 121.223 -0.501 0.000 2.795 489 L HA 0.572 4.917 4.340 0.008 0.000 0.260 489 L C 0.549 176.864 176.870 -0.925 0.000 0.935 489 L CA -0.740 53.558 54.840 -0.902 0.000 0.985 489 L CB 0.701 42.006 42.059 -1.257 0.000 1.433 489 L HN 0.011 nan 8.230 nan 0.000 0.447 490 A N 1.890 124.316 122.820 -0.656 0.000 2.168 490 A HA 0.021 4.346 4.320 0.008 0.000 0.215 490 A C 1.297 178.825 177.584 -0.094 0.000 1.152 490 A CA 1.486 53.377 52.037 -0.244 0.000 0.716 490 A CB -0.558 18.449 19.000 0.012 0.000 0.794 490 A HN 1.059 nan 8.150 nan 0.000 0.465 491 W N -1.872 119.397 121.300 -0.052 0.000 2.907 491 W HA 0.526 5.191 4.660 0.009 0.000 0.271 491 W C 0.112 176.612 176.519 -0.032 0.000 1.253 491 W CA 0.391 57.716 57.345 -0.032 0.000 1.501 491 W CB 0.305 29.748 29.460 -0.027 0.000 1.047 491 W HN 0.156 nan 8.180 nan 0.000 0.610 492 E N 1.843 121.729 120.200 -0.523 0.000 3.374 492 E HA 0.160 4.515 4.350 0.008 0.000 0.223 492 E C -1.883 174.470 176.600 -0.411 0.000 1.210 492 E CA -1.565 54.655 56.400 -0.300 0.000 0.987 492 E CB 1.327 30.898 29.700 -0.215 0.000 1.322 492 E HN -0.129 nan 8.360 nan 0.000 0.404 493 P HA -0.055 nan 4.420 nan 0.000 0.237 493 P C -0.662 176.058 177.300 -0.966 0.000 1.178 493 P CA 0.535 63.253 63.100 -0.636 0.000 0.766 493 P CB 0.179 31.573 31.700 -0.509 0.000 0.876 494 W N 0.348 121.587 121.300 -0.101 0.000 2.884 494 W HA 0.441 5.106 4.660 0.008 0.000 0.336 494 W C 0.055 176.523 176.519 -0.084 0.000 1.038 494 W CA -0.813 56.491 57.345 -0.068 0.000 1.247 494 W CB 1.649 31.092 29.460 -0.029 0.000 1.351 494 W HN -0.306 nan 8.180 nan 0.000 0.446 495 R N 3.230 123.780 120.500 0.084 0.000 2.346 495 R HA 0.590 4.936 4.340 0.008 0.000 0.311 495 R C -0.145 176.169 176.300 0.023 0.000 0.983 495 R CA -0.708 55.398 56.100 0.010 0.000 0.880 495 R CB 1.168 31.424 30.300 -0.073 0.000 1.100 495 R HN 0.726 nan 8.270 nan 0.000 0.453 496 L N 4.470 125.685 121.223 -0.013 0.000 2.499 496 L HA -0.020 4.325 4.340 0.008 0.000 0.281 496 L C 0.347 177.162 176.870 -0.091 0.000 1.234 496 L CA 0.680 55.489 54.840 -0.052 0.000 0.839 496 L CB 0.469 42.485 42.059 -0.072 0.000 1.104 496 L HN 0.818 nan 8.230 nan 0.000 0.500 497 I N 1.641 122.133 120.570 -0.130 0.000 3.990 497 I HA 0.115 4.290 4.170 0.008 0.000 0.275 497 I C -0.824 175.082 176.117 -0.351 0.000 1.157 497 I CA -0.361 60.819 61.300 -0.200 0.000 1.338 497 I CB 0.588 38.492 38.000 -0.160 0.000 1.588 497 I HN 0.435 nan 8.210 nan 0.000 0.441 498 Y N 0.914 120.928 120.300 -0.477 0.000 2.581 498 Y HA 0.720 5.274 4.550 0.006 0.000 0.345 498 Y C -0.595 175.169 175.900 -0.227 0.000 1.036 498 Y CA -1.158 56.623 58.100 -0.532 0.000 1.042 498 Y CB 2.088 40.132 38.460 -0.694 0.000 1.289 498 Y HN -0.053 nan 8.280 nan 0.000 0.471 499 S N 3.223 118.374 115.700 -0.914 0.000 2.587 499 S HA 0.766 5.241 4.470 0.008 0.000 0.269 499 S C -2.277 171.816 174.600 -0.845 0.000 1.154 499 S CA -0.690 57.134 58.200 -0.627 0.000 0.824 499 S CB 1.523 64.537 63.200 -0.310 0.000 1.118 499 S HN 0.779 nan 8.310 nan 0.000 0.462 500 K N 1.837 121.983 120.400 -0.424 0.000 2.619 500 K HA 0.264 4.589 4.320 0.008 0.000 0.279 500 K C -1.794 174.758 176.600 -0.079 0.000 1.071 500 K CA -0.068 56.066 56.287 -0.254 0.000 1.039 500 K CB -0.044 32.308 32.500 -0.247 0.000 1.392 500 K HN 0.771 nan 8.250 nan 0.000 0.427 501 N N 2.221 120.898 118.700 -0.039 0.000 2.476 501 N HA 0.272 5.017 4.740 0.008 0.000 0.276 501 N C -1.120 174.404 175.510 0.024 0.000 1.204 501 N CA -0.800 52.250 53.050 0.001 0.000 0.974 501 N CB 0.636 39.114 38.487 -0.015 0.000 1.204 501 N HN 0.670 nan 8.380 nan 0.000 0.543 502 D N 1.173 121.592 120.400 0.033 0.000 3.142 502 D HA -0.175 4.470 4.640 0.008 0.000 0.221 502 D C -1.049 175.278 176.300 0.045 0.000 1.193 502 D CA 0.800 54.822 54.000 0.036 0.000 0.900 502 D CB -0.418 40.400 40.800 0.030 0.000 0.886 502 D HN 0.338 nan 8.370 nan 0.000 0.399 503 L N 2.960 124.212 121.223 0.047 0.000 2.265 503 L HA 0.339 4.684 4.340 0.008 0.000 0.289 503 L C -1.703 175.186 176.870 0.032 0.000 1.033 503 L CA -1.685 53.189 54.840 0.056 0.000 0.814 503 L CB 1.274 43.378 42.059 0.075 0.000 1.203 503 L HN -0.015 nan 8.230 nan 0.000 0.423 504 P HA -0.099 nan 4.420 nan 0.000 0.265 504 P C -0.415 176.896 177.300 0.020 0.000 1.187 504 P CA -0.360 62.763 63.100 0.037 0.000 0.766 504 P CB 0.445 32.173 31.700 0.045 0.000 0.820 505 L N 5.454 126.685 121.223 0.013 0.000 2.384 505 L HA 0.133 4.478 4.340 0.008 0.000 0.258 505 L C -0.557 176.331 176.870 0.030 0.000 1.266 505 L CA -0.115 54.723 54.840 -0.004 0.000 1.162 505 L CB -0.848 41.198 42.059 -0.021 0.000 1.375 505 L HN 0.007 nan 8.230 nan 0.000 0.420 506 V N 6.999 126.932 119.914 0.032 0.000 2.775 506 V HA 0.224 4.349 4.120 0.008 0.000 0.299 506 V C -0.897 175.216 176.094 0.031 0.000 1.062 506 V CA -0.975 61.343 62.300 0.030 0.000 1.063 506 V CB 0.875 32.716 31.823 0.030 0.000 0.994 506 V HN 0.581 nan 8.190 nan 0.000 0.483 507 P HA -0.172 nan 4.420 nan 0.000 0.217 507 P C 0.227 177.529 177.300 0.004 0.000 1.148 507 P CA 1.311 64.419 63.100 0.013 0.000 0.834 507 P CB 0.308 32.011 31.700 0.005 0.000 0.783 508 Q N -0.957 118.847 119.800 0.006 0.000 2.371 508 Q HA 0.357 4.702 4.340 0.008 0.000 0.244 508 Q C -1.220 174.784 176.000 0.006 0.000 0.882 508 Q CA -0.374 55.427 55.803 -0.004 0.000 0.866 508 Q CB 1.225 29.954 28.738 -0.016 0.000 1.399 508 Q HN -0.075 nan 8.270 nan 0.000 0.432 509 R N 3.181 123.689 120.500 0.014 0.000 2.670 509 R HA 0.692 5.037 4.340 0.008 0.000 0.289 509 R C -1.262 175.052 176.300 0.023 0.000 0.965 509 R CA -0.620 55.497 56.100 0.030 0.000 0.899 509 R CB 1.122 31.455 30.300 0.056 0.000 1.173 509 R HN 0.612 nan 8.270 nan 0.000 0.456 510 N N 4.102 122.820 118.700 0.031 0.000 2.442 510 N HA 0.371 5.116 4.740 0.008 0.000 0.274 510 N C -1.000 174.554 175.510 0.073 0.000 1.002 510 N CA -0.393 52.675 53.050 0.030 0.000 0.910 510 N CB 1.738 40.229 38.487 0.006 0.000 1.244 510 N HN 0.487 nan 8.380 nan 0.000 0.492 511 I N 1.719 122.357 120.570 0.114 0.000 2.347 511 I HA 0.248 4.423 4.170 0.008 0.000 0.283 511 I C -0.079 176.195 176.117 0.262 0.000 1.058 511 I CA -0.236 61.180 61.300 0.192 0.000 1.202 511 I CB 0.322 38.482 38.000 0.267 0.000 1.386 511 I HN 0.296 nan 8.210 nan 0.000 0.475 512 S N 3.457 119.309 115.700 0.254 0.000 2.687 512 S HA 0.647 5.122 4.470 0.008 0.000 0.283 512 S C 0.028 174.963 174.600 0.558 0.000 1.170 512 S CA -0.557 57.836 58.200 0.323 0.000 1.008 512 S CB 2.068 65.351 63.200 0.138 0.000 1.026 512 S HN 0.518 nan 8.310 nan 0.000 0.541 513 T N 1.125 116.075 114.554 0.661 0.000 2.900 513 T HA 0.714 5.069 4.350 0.008 0.000 0.303 513 T C -1.430 173.835 174.700 0.941 0.000 1.142 513 T CA -0.695 61.882 62.100 0.793 0.000 1.007 513 T CB 1.010 70.252 68.868 0.624 0.000 1.156 513 T HN 0.888 nan 8.240 nan 0.000 0.490 514 W N 0.461 121.966 121.300 0.342 0.000 2.669 514 W HA 0.589 5.253 4.660 0.006 0.000 0.450 514 W C 0.032 176.779 176.519 0.381 0.000 0.979 514 W CA -0.203 57.296 57.345 0.256 0.000 1.254 514 W CB -0.214 29.324 29.460 0.131 0.000 1.432 514 W HN 1.238 nan 8.180 nan 0.000 0.625 515 G N 0.569 109.536 108.800 0.277 0.000 2.584 515 G HA2 0.331 4.296 3.960 0.008 0.000 0.229 515 G HA3 0.331 4.296 3.960 0.008 0.000 0.229 515 G C -0.164 174.922 174.900 0.310 0.000 1.320 515 G CA 0.732 45.919 45.100 0.146 0.000 0.891 515 G HN 1.882 nan 8.290 nan 0.000 0.573 516 T N -3.895 110.788 114.554 0.215 0.000 2.950 516 T HA 0.652 5.007 4.350 0.008 0.000 0.288 516 T C 1.487 176.227 174.700 0.067 0.000 1.035 516 T CA 0.811 63.038 62.100 0.212 0.000 1.028 516 T CB 1.526 70.484 68.868 0.150 0.000 1.109 516 T HN 1.151 nan 8.240 nan 0.000 0.514 517 T N 1.274 115.871 114.554 0.073 0.000 2.897 517 T HA -0.046 4.309 4.350 0.008 0.000 0.271 517 T C 1.714 176.305 174.700 -0.183 0.000 1.084 517 T CA 1.286 63.321 62.100 -0.109 0.000 1.123 517 T CB -0.493 68.378 68.868 0.005 0.000 0.865 517 T HN 0.467 nan 8.240 nan 0.000 0.496 518 L N -0.342 120.821 121.223 -0.101 0.000 2.071 518 L HA 0.064 4.409 4.340 0.008 0.000 0.201 518 L C 1.223 177.880 176.870 -0.355 0.000 1.076 518 L CA 1.013 55.737 54.840 -0.193 0.000 0.755 518 L CB -0.220 41.791 42.059 -0.080 0.000 0.915 518 L HN 0.331 nan 8.230 nan 0.000 0.445 519 H N 1.064 120.066 119.070 -0.113 0.000 2.556 519 H HA 0.232 4.793 4.556 0.008 0.000 0.240 519 H C -2.206 173.018 175.328 -0.173 0.000 1.543 519 H CA -2.137 53.835 56.048 -0.125 0.000 1.287 519 H CB -0.231 29.479 29.762 -0.086 0.000 1.529 519 H HN 0.076 nan 8.280 nan 0.000 0.553 520 P HA -0.035 nan 4.420 nan 0.000 0.264 520 P C 0.146 177.390 177.300 -0.094 0.000 1.229 520 P CA 0.099 63.069 63.100 -0.217 0.000 0.780 520 P CB 0.867 32.302 31.700 -0.441 0.000 0.808 521 Q N 3.245 122.895 119.800 -0.250 0.000 2.237 521 Q HA 0.620 4.965 4.340 0.008 0.000 0.219 521 Q C 0.217 176.067 176.000 -0.249 0.000 0.999 521 Q CA -0.187 55.264 55.803 -0.588 0.000 0.959 521 Q CB 0.937 28.587 28.738 -1.813 0.000 1.173 521 Q HN 0.606 nan 8.270 nan 0.000 0.527 522 F N -2.482 117.169 119.950 -0.498 0.000 2.765 522 F HA 0.500 5.031 4.527 0.008 0.000 0.313 522 F C -1.711 174.174 175.800 0.141 0.000 1.136 522 F CA -0.920 57.086 58.000 0.009 0.000 0.952 522 F CB 1.451 40.427 39.000 -0.040 0.000 1.268 522 F HN 0.538 nan 8.300 nan 0.000 0.441 523 E N 1.853 122.151 120.200 0.162 0.000 2.331 523 E HA 0.313 4.668 4.350 0.008 0.000 0.275 523 E C -2.335 174.270 176.600 0.007 0.000 0.895 523 E CA -0.695 55.702 56.400 -0.005 0.000 0.753 523 E CB 2.102 31.893 29.700 0.151 0.000 1.216 523 E HN 0.737 nan 8.360 nan 0.000 0.434 524 D N 4.024 124.390 120.400 -0.057 0.000 2.446 524 D HA 0.231 4.876 4.640 0.008 0.000 0.251 524 D C -1.381 174.938 176.300 0.032 0.000 1.137 524 D CA -0.354 53.651 54.000 0.009 0.000 0.890 524 D CB 0.813 41.624 40.800 0.017 0.000 1.071 524 D HN 0.324 nan 8.370 nan 0.000 0.528 525 K N 2.939 123.360 120.400 0.036 0.000 2.292 525 K HA 0.466 4.791 4.320 0.008 0.000 0.257 525 K C -0.831 175.785 176.600 0.027 0.000 0.940 525 K CA -0.728 55.572 56.287 0.022 0.000 0.811 525 K CB 1.590 34.093 32.500 0.004 0.000 1.120 525 K HN 0.063 nan 8.250 nan 0.000 0.428 526 V N 4.028 123.957 119.914 0.025 0.000 2.834 526 V HA 0.142 4.267 4.120 0.008 0.000 0.301 526 V C 0.687 176.786 176.094 0.007 0.000 1.066 526 V CA -0.271 62.041 62.300 0.021 0.000 1.052 526 V CB 1.566 33.403 31.823 0.024 0.000 1.021 526 V HN 0.803 nan 8.190 nan 0.000 0.480 527 V N 0.428 120.344 119.914 0.003 0.000 3.245 527 V HA 0.263 4.388 4.120 0.008 0.000 0.246 527 V C 0.537 176.628 176.094 -0.006 0.000 1.487 527 V CA -0.078 62.218 62.300 -0.006 0.000 1.154 527 V CB -0.343 31.473 31.823 -0.012 0.000 0.971 527 V HN 0.927 nan 8.190 nan 0.000 0.443 528 K N 0.000 120.399 120.400 -0.002 0.000 2.780 528 K HA 0.000 4.325 4.320 0.008 0.000 0.191 528 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 528 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 528 K HN 0.000 nan 8.250 nan 0.000 0.543