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_A 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 0.000 175.511 175.510 0.002 0.000 1.280 56 N CA 0.000 53.052 53.050 0.003 0.000 0.885 56 N CB 0.000 38.489 38.487 0.004 0.000 1.341 57 S N 0.920 116.623 115.700 0.004 0.000 2.371 57 S HA 0.044 4.511 4.470 -0.004 0.000 0.219 57 S C 1.235 175.838 174.600 0.004 0.000 1.040 57 S CA 0.861 59.064 58.200 0.004 0.000 0.958 57 S CB -0.074 63.130 63.200 0.007 0.000 0.860 57 S HN 0.192 nan 8.310 nan 0.000 0.487 58 E N 1.818 122.023 120.200 0.009 0.000 2.169 58 E HA -0.191 4.157 4.350 -0.004 0.000 0.202 58 E C 2.130 178.736 176.600 0.011 0.000 1.016 58 E CA 1.395 57.804 56.400 0.014 0.000 0.817 58 E CB -0.722 28.990 29.700 0.019 0.000 0.736 58 E HN 0.597 nan 8.360 nan 0.000 0.462 59 A N 1.155 123.979 122.820 0.006 0.000 1.897 59 A HA 0.044 4.361 4.320 -0.004 0.000 0.215 59 A C 2.441 180.020 177.584 -0.008 0.000 1.181 59 A CA 1.836 53.875 52.037 0.003 0.000 0.620 59 A CB -0.527 18.475 19.000 0.002 0.000 0.821 59 A HN 0.276 nan 8.150 nan 0.000 0.443 60 A N -0.025 122.787 122.820 -0.014 0.000 1.933 60 A HA -0.169 4.149 4.320 -0.004 0.000 0.218 60 A C 2.109 179.668 177.584 -0.042 0.000 1.175 60 A CA 1.920 53.939 52.037 -0.029 0.000 0.628 60 A CB -0.397 18.589 19.000 -0.025 0.000 0.814 60 A HN 0.551 nan 8.150 nan 0.000 0.444 61 K N -0.338 120.043 120.400 -0.030 0.000 1.984 61 K HA -0.141 4.177 4.320 -0.004 0.000 0.209 61 K C 2.212 178.773 176.600 -0.064 0.000 1.046 61 K CA 1.616 57.877 56.287 -0.043 0.000 0.934 61 K CB -0.202 32.286 32.500 -0.019 0.000 0.717 61 K HN 0.489 nan 8.250 nan 0.000 0.438 62 K N 1.190 121.574 120.400 -0.026 0.000 2.059 62 K HA -0.233 4.084 4.320 -0.004 0.000 0.212 62 K C 2.077 178.666 176.600 -0.019 0.000 1.050 62 K CA 1.750 58.035 56.287 -0.003 0.000 0.927 62 K CB -0.260 32.260 32.500 0.034 0.000 0.714 62 K HN 0.171 nan 8.250 nan 0.000 0.447 63 A N 0.841 123.647 122.820 -0.023 0.000 1.908 63 A HA -0.142 4.176 4.320 -0.004 0.000 0.218 63 A C 2.070 179.630 177.584 -0.040 0.000 1.181 63 A CA 1.327 53.352 52.037 -0.020 0.000 0.627 63 A CB -0.602 18.377 19.000 -0.034 0.000 0.818 63 A HN 0.343 nan 8.150 nan 0.000 0.445 64 L N 0.521 121.684 121.223 -0.101 0.000 1.976 64 L HA -0.162 4.175 4.340 -0.004 0.000 0.209 64 L C 2.140 178.889 176.870 -0.203 0.000 1.071 64 L CA 1.832 56.578 54.840 -0.156 0.000 0.746 64 L CB -1.622 40.304 42.059 -0.222 0.000 0.890 64 L HN 0.384 nan 8.230 nan 0.000 0.432 65 N N 0.299 118.806 118.700 -0.323 0.000 2.036 65 N HA -0.229 4.509 4.740 -0.004 0.000 0.199 65 N C 1.456 176.618 175.510 -0.579 0.000 1.036 65 N CA 1.938 54.546 53.050 -0.737 0.000 0.870 65 N CB -0.415 37.628 38.487 -0.740 0.000 1.055 65 N HN 0.404 nan 8.380 nan 0.000 0.436 66 D N -0.520 119.827 120.400 -0.089 0.000 2.178 66 D HA -0.138 4.499 4.640 -0.004 0.000 0.202 66 D C 1.871 178.238 176.300 0.113 0.000 0.974 66 D CA 0.517 54.619 54.000 0.171 0.000 0.841 66 D CB -0.362 40.543 40.800 0.174 0.000 0.953 66 D HN 0.360 nan 8.370 nan 0.000 0.478 67 Y N 1.687 121.962 120.300 -0.043 0.000 2.145 67 Y HA -0.192 4.356 4.550 -0.004 0.000 0.286 67 Y C 2.057 177.952 175.900 -0.008 0.000 1.145 67 Y CA 1.236 59.317 58.100 -0.032 0.000 1.148 67 Y CB -0.189 38.221 38.460 -0.083 0.000 0.981 67 Y HN -0.159 nan 8.280 nan 0.000 0.507 68 I N -1.208 119.220 120.570 -0.236 0.000 2.193 68 I HA -0.268 3.899 4.170 -0.004 0.000 0.240 68 I C 2.194 178.279 176.117 -0.053 0.000 1.084 68 I CA 0.997 62.160 61.300 -0.228 0.000 1.365 68 I CB -1.790 36.129 38.000 -0.134 0.000 1.064 68 I HN 0.376 nan 8.210 nan 0.000 0.410 69 W N 1.586 122.861 121.300 -0.042 0.000 2.308 69 W HA -0.153 4.505 4.660 -0.004 0.000 0.301 69 W C 2.620 179.087 176.519 -0.086 0.000 1.220 69 W CA 1.430 58.749 57.345 -0.043 0.000 1.240 69 W CB -1.877 27.573 29.460 -0.016 0.000 1.142 69 W HN 0.233 nan 8.180 nan 0.000 0.521 70 G N 0.222 109.086 108.800 0.108 0.000 2.501 70 G HA2 -0.104 3.854 3.960 -0.004 0.000 0.220 70 G HA3 -0.104 3.854 3.960 -0.004 0.000 0.220 70 G C 0.693 175.557 174.900 -0.059 0.000 1.114 70 G CA 0.056 45.158 45.100 0.003 0.000 0.757 70 G HN 0.062 nan 8.290 nan 0.000 0.559 71 L N 0.805 121.977 121.223 -0.084 0.000 2.380 71 L HA 0.293 4.630 4.340 -0.004 0.000 0.273 71 L C -0.145 176.686 176.870 -0.065 0.000 1.138 71 L CA -0.459 54.358 54.840 -0.038 0.000 0.832 71 L CB 1.146 43.246 42.059 0.069 0.000 1.124 71 L HN 0.047 nan 8.230 nan 0.000 0.454 72 Q N 4.111 123.892 119.800 -0.032 0.000 2.333 72 Q HA 0.503 4.840 4.340 -0.004 0.000 0.265 72 Q C -1.245 174.750 176.000 -0.008 0.000 0.989 72 Q CA -0.456 55.273 55.803 -0.125 0.000 0.842 72 Q CB 2.050 30.747 28.738 -0.068 0.000 1.262 72 Q HN 0.544 nan 8.270 nan 0.000 0.451 73 Y N -2.082 118.164 120.300 -0.090 0.000 2.656 73 Y HA 0.343 4.890 4.550 -0.004 0.000 0.334 73 Y C -0.657 175.176 175.900 -0.113 0.000 1.179 73 Y CA -1.561 56.486 58.100 -0.088 0.000 1.050 73 Y CB 0.823 39.227 38.460 -0.092 0.000 1.308 73 Y HN 0.298 nan 8.280 nan 0.000 0.456 74 D N 2.473 122.934 120.400 0.102 0.000 2.498 74 D HA 0.101 4.738 4.640 -0.004 0.000 0.229 74 D C 0.930 177.285 176.300 0.093 0.000 1.188 74 D CA 0.390 54.413 54.000 0.038 0.000 1.028 74 D CB 0.524 41.348 40.800 0.040 0.000 1.087 74 D HN 0.750 nan 8.370 nan 0.000 0.510 75 K N 1.856 122.259 120.400 0.006 0.000 2.007 75 K HA -0.237 4.080 4.320 -0.004 0.000 0.231 75 K C 1.189 177.867 176.600 0.130 0.000 1.044 75 K CA 1.967 58.220 56.287 -0.056 0.000 0.996 75 K CB -0.204 32.201 32.500 -0.159 0.000 0.738 75 K HN 0.472 nan 8.250 nan 0.000 0.447 76 L N -0.890 120.389 121.223 0.093 0.000 2.922 76 L HA 0.254 4.592 4.340 -0.004 0.000 0.244 76 L C 0.529 177.445 176.870 0.078 0.000 1.324 76 L CA 0.235 55.136 54.840 0.101 0.000 1.172 76 L CB -0.041 42.055 42.059 0.062 0.000 1.545 76 L HN 0.213 nan 8.230 nan 0.000 0.438 77 N N -0.094 118.662 118.700 0.094 0.000 2.072 77 N HA 0.155 4.892 4.740 -0.004 0.000 0.246 77 N C 1.433 176.991 175.510 0.080 0.000 1.215 77 N CA 0.132 53.225 53.050 0.072 0.000 0.799 77 N CB 0.251 38.770 38.487 0.052 0.000 1.407 77 N HN 0.427 nan 8.380 nan 0.000 0.489 78 I N -0.441 120.191 120.570 0.103 0.000 3.001 78 I HA 0.100 4.267 4.170 -0.004 0.000 0.268 78 I C 0.098 176.265 176.117 0.083 0.000 1.267 78 I CA 0.889 62.239 61.300 0.083 0.000 1.472 78 I CB -0.100 37.940 38.000 0.066 0.000 1.089 78 I HN -0.037 nan 8.210 nan 0.000 0.468 79 L N 1.833 123.117 121.223 0.101 0.000 3.047 79 L HA 0.381 4.719 4.340 -0.004 0.000 0.242 79 L C -0.426 176.486 176.870 0.070 0.000 1.315 79 L CA -0.007 54.881 54.840 0.080 0.000 1.042 79 L CB 0.252 42.361 42.059 0.085 0.000 1.420 79 L HN 0.076 nan 8.230 nan 0.000 0.517 80 T N -1.487 113.111 114.554 0.074 0.000 2.812 80 T HA 0.350 4.697 4.350 -0.004 0.000 0.282 80 T C -1.098 173.667 174.700 0.109 0.000 0.990 80 T CA -0.465 61.677 62.100 0.070 0.000 0.960 80 T CB 1.578 70.473 68.868 0.045 0.000 0.948 80 T HN 0.219 nan 8.240 nan 0.000 0.438 81 H N 2.307 121.377 119.070 0.000 0.000 2.469 81 H HA 0.645 5.199 4.556 -0.004 0.000 0.342 81 H C -0.531 174.795 175.328 -0.003 0.000 1.115 81 H CA -0.624 55.423 56.048 -0.001 0.000 1.204 81 H CB 1.462 31.221 29.762 -0.004 0.000 1.492 81 H HN 0.354 nan 8.280 nan 0.000 0.499 82 Q N 3.470 122.966 119.800 -0.506 0.000 2.307 82 Q HA 0.480 4.818 4.340 -0.004 0.000 0.262 82 Q C -0.016 175.580 176.000 -0.672 0.000 0.961 82 Q CA -0.266 55.268 55.803 -0.449 0.000 0.882 82 Q CB 1.539 30.157 28.738 -0.200 0.000 1.264 82 Q HN 0.945 nan 8.270 nan 0.000 0.446 83 G N 2.625 111.159 108.800 -0.444 0.000 3.137 83 G HA2 0.195 4.153 3.960 -0.004 0.000 0.163 83 G HA3 0.195 4.153 3.960 -0.004 0.000 0.163 83 G C -0.566 174.266 174.900 -0.114 0.000 1.602 83 G CA -0.421 44.536 45.100 -0.238 0.000 1.067 83 G HN 0.655 nan 8.290 nan 0.000 0.568 84 E N 0.413 120.582 120.200 -0.052 0.000 2.366 84 E HA 0.243 4.590 4.350 -0.004 0.000 0.266 84 E C -0.537 176.042 176.600 -0.034 0.000 1.051 84 E CA 0.226 56.606 56.400 -0.033 0.000 0.884 84 E CB 1.153 30.843 29.700 -0.017 0.000 1.006 84 E HN 0.143 nan 8.360 nan 0.000 0.417 85 K N 2.613 122.994 120.400 -0.032 0.000 2.244 85 K HA 0.456 4.773 4.320 -0.004 0.000 0.260 85 K C -0.659 175.926 176.600 -0.025 0.000 0.951 85 K CA -0.515 55.754 56.287 -0.029 0.000 0.826 85 K CB 1.161 33.643 32.500 -0.031 0.000 1.108 85 K HN 0.299 nan 8.250 nan 0.000 0.433 86 L N 2.592 123.799 121.223 -0.028 0.000 2.346 86 L HA 0.417 4.754 4.340 -0.004 0.000 0.274 86 L C -0.135 176.723 176.870 -0.021 0.000 1.007 86 L CA -1.159 53.664 54.840 -0.029 0.000 0.818 86 L CB 1.805 43.838 42.059 -0.043 0.000 1.284 86 L HN 0.425 nan 8.230 nan 0.000 0.424 87 K N 1.850 122.244 120.400 -0.011 0.000 2.485 87 K HA 0.026 4.343 4.320 -0.004 0.000 0.277 87 K C 0.159 176.768 176.600 0.016 0.000 0.990 87 K CA 0.037 56.325 56.287 0.002 0.000 0.994 87 K CB 0.257 32.764 32.500 0.012 0.000 0.906 87 K HN 0.363 nan 8.250 nan 0.000 0.488 88 N N 2.496 121.203 118.700 0.011 0.000 2.345 88 N HA -0.083 4.654 4.740 -0.004 0.000 0.243 88 N C -0.826 174.727 175.510 0.071 0.000 1.246 88 N CA 0.720 53.781 53.050 0.018 0.000 0.863 88 N CB 0.242 38.724 38.487 -0.007 0.000 1.096 88 N HN 0.538 nan 8.380 nan 0.000 0.446 89 H N -0.306 118.734 119.070 -0.050 0.000 3.129 89 H HA 0.230 4.784 4.556 -0.004 0.000 0.342 89 H C -1.765 173.537 175.328 -0.044 0.000 1.092 89 H CA -0.381 55.641 56.048 -0.043 0.000 1.310 89 H CB 1.017 30.748 29.762 -0.052 0.000 1.932 89 H HN 0.411 nan 8.280 nan 0.000 0.507 90 S N 3.792 119.231 115.700 -0.436 0.000 2.737 90 S HA 0.498 4.966 4.470 -0.004 0.000 0.269 90 S C -1.195 173.225 174.600 -0.299 0.000 1.150 90 S CA -0.091 57.986 58.200 -0.206 0.000 1.077 90 S CB 0.258 63.402 63.200 -0.093 0.000 1.075 90 S HN 0.828 nan 8.310 nan 0.000 0.476 91 S N 4.288 119.907 115.700 -0.136 0.000 2.667 91 S HA 0.935 5.403 4.470 -0.004 0.000 0.292 91 S C -0.685 173.950 174.600 0.058 0.000 1.126 91 S CA -0.969 57.208 58.200 -0.039 0.000 0.881 91 S CB 1.771 64.976 63.200 0.008 0.000 1.132 91 S HN 0.989 nan 8.310 nan 0.000 0.492 92 R N -0.009 120.527 120.500 0.060 0.000 2.766 92 R HA 0.716 5.053 4.340 -0.004 0.000 0.270 92 R C -1.646 174.698 176.300 0.073 0.000 1.035 92 R CA -0.992 55.150 56.100 0.071 0.000 0.911 92 R CB 1.239 31.581 30.300 0.069 0.000 1.243 92 R HN 0.702 nan 8.270 nan 0.000 0.460 93 E N 0.325 120.572 120.200 0.079 0.000 2.287 93 E HA 0.534 4.881 4.350 -0.004 0.000 0.274 93 E C -1.926 174.731 176.600 0.095 0.000 0.896 93 E CA -0.635 55.821 56.400 0.095 0.000 0.788 93 E CB 2.342 32.105 29.700 0.105 0.000 1.244 93 E HN 0.733 nan 8.360 nan 0.000 0.408 94 A N 3.738 126.614 122.820 0.092 0.000 2.435 94 A HA 0.894 5.211 4.320 -0.004 0.000 0.304 94 A C -1.306 176.249 177.584 -0.048 0.000 1.064 94 A CA -0.640 51.283 52.037 -0.191 0.000 0.727 94 A CB 0.659 19.475 19.000 -0.306 0.000 1.284 94 A HN 0.521 nan 8.150 nan 0.000 0.415 95 F N -0.819 118.854 119.950 -0.461 0.000 2.741 95 F HA 0.656 5.181 4.527 -0.004 0.000 0.313 95 F C -0.816 174.918 175.800 -0.111 0.000 1.153 95 F CA -1.008 56.903 58.000 -0.149 0.000 0.931 95 F CB 1.002 39.984 39.000 -0.030 0.000 1.335 95 F HN 0.533 nan 8.300 nan 0.000 0.460 96 H N 1.591 120.936 119.070 0.459 0.000 2.463 96 H HA 0.676 5.229 4.556 -0.004 0.000 0.332 96 H C -0.735 174.792 175.328 0.333 0.000 1.127 96 H CA -0.496 55.785 56.048 0.389 0.000 1.238 96 H CB 1.692 31.661 29.762 0.346 0.000 1.478 96 H HN 0.515 nan 8.280 nan 0.000 0.499 97 R N 2.761 123.504 120.500 0.406 0.000 2.561 97 R HA 0.193 4.531 4.340 -0.004 0.000 0.266 97 R C -2.885 173.539 176.300 0.207 0.000 1.091 97 R CA -1.857 54.410 56.100 0.278 0.000 0.927 97 R CB 2.496 32.953 30.300 0.262 0.000 1.240 97 R HN 0.472 nan 8.270 nan 0.000 0.449 98 P HA -0.178 nan 4.420 nan 0.000 0.260 98 P C 0.771 178.134 177.300 0.104 0.000 1.147 98 P CA 1.578 64.742 63.100 0.105 0.000 0.758 98 P CB 0.301 32.048 31.700 0.079 0.000 0.744 99 G N 2.057 110.914 108.800 0.096 0.000 2.189 99 G HA2 -0.259 3.698 3.960 -0.004 0.000 0.267 99 G HA3 -0.259 3.698 3.960 -0.004 0.000 0.267 99 G C -0.092 174.878 174.900 0.117 0.000 0.975 99 G CA 0.798 45.951 45.100 0.088 0.000 0.644 99 G HN 0.827 nan 8.290 nan 0.000 0.537 100 E N -1.951 118.346 120.200 0.161 0.000 2.412 100 E HA 0.612 4.959 4.350 -0.004 0.000 0.279 100 E C -1.613 175.148 176.600 0.268 0.000 0.984 100 E CA -1.351 55.153 56.400 0.173 0.000 0.788 100 E CB 1.324 31.076 29.700 0.086 0.000 1.277 100 E HN 0.314 nan 8.360 nan 0.000 0.455 101 Y N 1.715 122.060 120.300 0.074 0.000 2.328 101 Y HA 0.416 4.963 4.550 -0.004 0.000 0.333 101 Y C -1.181 174.650 175.900 -0.114 0.000 0.958 101 Y CA -0.924 57.160 58.100 -0.026 0.000 1.167 101 Y CB 1.359 39.824 38.460 0.008 0.000 1.151 101 Y HN 0.475 nan 8.280 nan 0.000 0.470 102 V N 6.352 125.883 119.914 -0.638 0.000 2.539 102 V HA 0.529 4.646 4.120 -0.004 0.000 0.292 102 V C -0.613 175.005 176.094 -0.792 0.000 1.045 102 V CA -0.866 60.994 62.300 -0.734 0.000 0.945 102 V CB 1.417 32.620 31.823 -1.032 0.000 0.993 102 V HN 0.500 nan 8.190 nan 0.000 0.464 103 V N 5.581 125.259 119.914 -0.394 0.000 2.445 103 V HA 0.416 4.533 4.120 -0.004 0.000 0.283 103 V C -0.288 175.767 176.094 -0.064 0.000 1.014 103 V CA -0.295 61.890 62.300 -0.191 0.000 0.852 103 V CB 1.341 33.160 31.823 -0.006 0.000 1.021 103 V HN 0.714 nan 8.190 nan 0.000 0.435 104 I N 3.786 124.361 120.570 0.009 0.000 2.329 104 I HA 0.281 4.449 4.170 -0.004 0.000 0.295 104 I C 0.552 176.707 176.117 0.064 0.000 1.109 104 I CA 0.306 61.646 61.300 0.066 0.000 1.297 104 I CB 0.499 38.576 38.000 0.129 0.000 1.433 104 I HN 0.686 nan 8.210 nan 0.000 0.509 105 E N 7.544 127.777 120.200 0.056 0.000 2.156 105 E HA 0.341 4.688 4.350 -0.004 0.000 0.279 105 E C -0.961 175.675 176.600 0.061 0.000 0.965 105 E CA -0.792 55.645 56.400 0.062 0.000 0.789 105 E CB 0.946 30.681 29.700 0.059 0.000 1.098 105 E HN 0.397 nan 8.360 nan 0.000 0.397 106 K N 4.190 124.638 120.400 0.080 0.000 2.339 106 K HA 0.369 4.687 4.320 -0.004 0.000 0.264 106 K C -0.667 176.015 176.600 0.136 0.000 0.986 106 K CA -0.629 55.700 56.287 0.070 0.000 0.866 106 K CB 1.818 34.342 32.500 0.039 0.000 1.103 106 K HN 0.283 nan 8.250 nan 0.000 0.441 107 K N 1.393 121.826 120.400 0.055 0.000 2.340 107 K HA 0.271 4.588 4.320 -0.004 0.000 0.244 107 K C -0.840 175.731 176.600 -0.049 0.000 0.973 107 K CA -0.947 55.372 56.287 0.053 0.000 0.828 107 K CB 1.619 34.114 32.500 -0.009 0.000 1.226 107 K HN 0.233 nan 8.250 nan 0.000 0.437 108 K N 2.869 123.242 120.400 -0.046 0.000 2.234 108 K HA 0.184 4.502 4.320 -0.004 0.000 0.282 108 K C -0.990 175.460 176.600 -0.250 0.000 1.039 108 K CA -0.048 56.145 56.287 -0.156 0.000 0.928 108 K CB 1.057 33.515 32.500 -0.071 0.000 1.039 108 K HN 0.498 nan 8.250 nan 0.000 0.470 109 Q N 1.182 120.689 119.800 -0.487 0.000 2.544 109 Q HA 0.416 4.753 4.340 -0.004 0.000 0.291 109 Q C -0.962 174.749 176.000 -0.483 0.000 1.068 109 Q CA -0.904 54.571 55.803 -0.547 0.000 0.785 109 Q CB 2.179 30.436 28.738 -0.803 0.000 1.481 109 Q HN 0.784 nan 8.270 nan 0.000 0.430 110 S N -0.042 115.547 115.700 -0.184 0.000 2.548 110 S HA 0.772 5.239 4.470 -0.004 0.000 0.286 110 S C -0.558 174.154 174.600 0.187 0.000 1.098 110 S CA -0.790 57.435 58.200 0.043 0.000 0.930 110 S CB 1.771 64.969 63.200 -0.003 0.000 1.070 110 S HN 0.612 nan 8.310 nan 0.000 0.480 111 I N 1.160 121.856 120.570 0.210 0.000 2.509 111 I HA 0.656 4.823 4.170 -0.004 0.000 0.293 111 I C -0.989 175.131 176.117 0.006 0.000 1.020 111 I CA -0.316 61.037 61.300 0.089 0.000 1.088 111 I CB 2.031 40.023 38.000 -0.013 0.000 1.267 111 I HN 0.701 nan 8.210 nan 0.000 0.430 112 S N 5.913 121.600 115.700 -0.021 0.000 2.745 112 S HA 0.433 4.901 4.470 -0.004 0.000 0.283 112 S C -0.936 173.632 174.600 -0.053 0.000 1.170 112 S CA -0.581 57.600 58.200 -0.032 0.000 1.119 112 S CB 0.379 63.566 63.200 -0.021 0.000 1.035 112 S HN 0.717 nan 8.310 nan 0.000 0.483 113 N N 2.374 121.034 118.700 -0.067 0.000 2.362 113 N HA 0.771 5.508 4.740 -0.004 0.000 0.298 113 N C -1.046 174.422 175.510 -0.069 0.000 1.048 113 N CA -0.391 52.604 53.050 -0.092 0.000 0.858 113 N CB 1.589 39.992 38.487 -0.139 0.000 1.218 113 N HN 0.584 nan 8.380 nan 0.000 0.488 114 A N 1.881 124.658 122.820 -0.072 0.000 2.375 114 A HA 0.682 5.000 4.320 -0.004 0.000 0.295 114 A C -1.132 176.411 177.584 -0.069 0.000 1.066 114 A CA -0.547 51.457 52.037 -0.055 0.000 0.722 114 A CB 0.765 19.742 19.000 -0.038 0.000 1.206 114 A HN 0.589 nan 8.150 nan 0.000 0.435 115 T N 0.617 115.127 114.554 -0.073 0.000 2.909 115 T HA 0.539 4.887 4.350 -0.004 0.000 0.299 115 T C 0.922 175.561 174.700 -0.102 0.000 1.073 115 T CA 0.048 62.093 62.100 -0.092 0.000 0.999 115 T CB 1.776 70.580 68.868 -0.107 0.000 1.098 115 T HN 0.953 nan 8.240 nan 0.000 0.477 116 S N 0.481 116.113 115.700 -0.113 0.000 2.514 116 S HA 0.145 4.612 4.470 -0.004 0.000 0.223 116 S C 0.427 174.909 174.600 -0.196 0.000 1.046 116 S CA -0.414 57.701 58.200 -0.141 0.000 0.914 116 S CB -0.286 62.848 63.200 -0.111 0.000 0.807 116 S HN 0.593 nan 8.310 nan 0.000 0.497 117 K N 2.790 123.084 120.400 -0.177 0.000 2.171 117 K HA 0.359 4.676 4.320 -0.004 0.000 0.274 117 K C -0.691 175.746 176.600 -0.271 0.000 1.110 117 K CA -0.023 56.140 56.287 -0.208 0.000 0.952 117 K CB 0.080 32.494 32.500 -0.143 0.000 1.309 117 K HN 0.374 nan 8.250 nan 0.000 0.414 118 L N 1.514 122.452 121.223 -0.475 0.000 2.421 118 L HA 0.200 4.538 4.340 -0.004 0.000 0.263 118 L C 0.818 177.411 176.870 -0.462 0.000 1.122 118 L CA -0.615 53.883 54.840 -0.571 0.000 0.804 118 L CB 1.105 42.556 42.059 -1.013 0.000 1.150 118 L HN 0.515 nan 8.230 nan 0.000 0.457 119 S N 0.696 116.280 115.700 -0.193 0.000 2.508 119 S HA 0.557 5.025 4.470 -0.004 0.000 0.284 119 S C -0.457 174.214 174.600 0.118 0.000 1.192 119 S CA -0.855 57.336 58.200 -0.015 0.000 1.070 119 S CB 1.620 64.876 63.200 0.093 0.000 1.004 119 S HN 0.271 nan 8.310 nan 0.000 0.493 120 V N 3.762 123.755 119.914 0.132 0.000 2.530 120 V HA 0.588 4.705 4.120 -0.004 0.000 0.282 120 V C 0.652 176.802 176.094 0.093 0.000 1.048 120 V CA -0.162 62.224 62.300 0.144 0.000 0.997 120 V CB 0.774 32.632 31.823 0.059 0.000 0.987 120 V HN 1.123 nan 8.190 nan 0.000 0.477 121 S N 2.202 117.952 115.700 0.083 0.000 2.634 121 S HA 0.417 4.885 4.470 -0.004 0.000 0.296 121 S C 0.961 175.582 174.600 0.034 0.000 1.104 121 S CA -0.012 58.225 58.200 0.061 0.000 0.920 121 S CB 1.852 65.088 63.200 0.059 0.000 1.111 121 S HN 0.715 nan 8.310 nan 0.000 0.493 122 S N 1.269 116.983 115.700 0.024 0.000 2.382 122 S HA -0.069 4.398 4.470 -0.004 0.000 0.228 122 S C 2.091 176.697 174.600 0.009 0.000 1.027 122 S CA 0.927 59.136 58.200 0.014 0.000 0.991 122 S CB -1.260 61.945 63.200 0.009 0.000 0.823 122 S HN 1.148 nan 8.310 nan 0.000 0.469 123 A N 3.569 126.393 122.820 0.007 0.000 1.902 123 A HA -0.183 4.135 4.320 -0.004 0.000 0.217 123 A C 2.031 179.619 177.584 0.006 0.000 1.181 123 A CA 1.894 53.933 52.037 0.004 0.000 0.623 123 A CB -0.874 18.125 19.000 -0.001 0.000 0.818 123 A HN 0.735 nan 8.150 nan 0.000 0.443 124 N N -0.658 118.050 118.700 0.013 0.000 2.373 124 N HA -0.074 4.663 4.740 -0.004 0.000 0.181 124 N C 0.968 176.467 175.510 -0.019 0.000 1.082 124 N CA 1.221 54.270 53.050 -0.001 0.000 0.885 124 N CB -0.413 38.083 38.487 0.015 0.000 0.977 124 N HN 0.332 nan 8.380 nan 0.000 0.462 125 D N 1.761 122.160 120.400 -0.003 0.000 2.248 125 D HA -0.279 4.358 4.640 -0.004 0.000 0.191 125 D C 1.038 177.343 176.300 0.009 0.000 1.013 125 D CA 1.917 55.915 54.000 -0.002 0.000 0.883 125 D CB -0.386 40.420 40.800 0.010 0.000 0.915 125 D HN 0.607 nan 8.370 nan 0.000 0.448 126 D N -1.013 119.397 120.400 0.016 0.000 2.349 126 D HA -0.072 4.566 4.640 -0.004 0.000 0.215 126 D C 1.485 177.840 176.300 0.091 0.000 1.016 126 D CA 0.162 54.182 54.000 0.033 0.000 0.870 126 D CB -0.310 40.496 40.800 0.010 0.000 0.917 126 D HN 0.280 nan 8.370 nan 0.000 0.524 127 R N -0.081 120.460 120.500 0.069 0.000 2.334 127 R HA 0.260 4.597 4.340 -0.004 0.000 0.212 127 R C 0.155 176.456 176.300 0.001 0.000 0.897 127 R CA -0.110 56.043 56.100 0.088 0.000 1.056 127 R CB 0.753 31.041 30.300 -0.019 0.000 1.046 127 R HN 0.102 nan 8.270 nan 0.000 0.513 128 I N 2.584 123.142 120.570 -0.021 0.000 2.337 128 I HA 0.288 4.456 4.170 -0.004 0.000 0.285 128 I C -0.770 175.348 176.117 0.002 0.000 1.041 128 I CA -0.919 60.230 61.300 -0.251 0.000 1.199 128 I CB -0.186 37.572 38.000 -0.404 0.000 1.370 128 I HN -0.004 nan 8.210 nan 0.000 0.470 129 F N 5.183 125.044 119.950 -0.148 0.000 2.650 129 F HA 0.645 5.170 4.527 -0.004 0.000 0.310 129 F C -3.127 172.662 175.800 -0.019 0.000 1.112 129 F CA -2.814 55.154 58.000 -0.054 0.000 0.986 129 F CB 1.142 40.131 39.000 -0.019 0.000 1.285 129 F HN 0.049 nan 8.300 nan 0.000 0.440 130 P HA 0.233 nan 4.420 nan 0.000 0.258 130 P C 0.734 178.036 177.300 0.003 0.000 1.172 130 P CA 1.827 64.952 63.100 0.041 0.000 0.762 130 P CB 0.523 32.307 31.700 0.140 0.000 0.764 131 G N 2.006 110.772 108.800 -0.058 0.000 2.144 131 G HA2 -0.065 3.892 3.960 -0.004 0.000 0.218 131 G HA3 -0.065 3.892 3.960 -0.004 0.000 0.218 131 G C 0.288 175.071 174.900 -0.195 0.000 0.988 131 G CA -0.155 44.918 45.100 -0.045 0.000 0.659 131 G HN 0.821 nan 8.290 nan 0.000 0.522 132 A N 0.225 122.754 122.820 -0.485 0.000 2.354 132 A HA 0.758 5.075 4.320 -0.004 0.000 0.269 132 A C 0.377 177.774 177.584 -0.312 0.000 1.109 132 A CA -0.213 51.394 52.037 -0.717 0.000 0.800 132 A CB 0.603 18.739 19.000 -1.441 0.000 1.045 132 A HN 0.767 nan 8.150 nan 0.000 0.489 133 L N 3.203 124.306 121.223 -0.200 0.000 2.257 133 L HA 0.427 4.764 4.340 -0.004 0.000 0.290 133 L C -0.619 176.202 176.870 -0.080 0.000 1.044 133 L CA -0.068 54.700 54.840 -0.120 0.000 0.810 133 L CB 0.629 42.600 42.059 -0.147 0.000 1.193 133 L HN 0.635 nan 8.230 nan 0.000 0.425 134 L N 3.316 124.501 121.223 -0.063 0.000 2.279 134 L HA 0.577 4.915 4.340 -0.004 0.000 0.262 134 L C -0.318 176.547 176.870 -0.008 0.000 1.019 134 L CA -1.080 53.733 54.840 -0.045 0.000 0.823 134 L CB 1.916 43.928 42.059 -0.079 0.000 1.358 134 L HN 0.442 nan 8.230 nan 0.000 0.432 135 K N 0.425 120.825 120.400 -0.001 0.000 2.098 135 K HA 0.600 4.918 4.320 -0.004 0.000 0.258 135 K C -0.413 176.180 176.600 -0.011 0.000 0.973 135 K CA -0.655 55.637 56.287 0.008 0.000 0.898 135 K CB 1.658 34.168 32.500 0.017 0.000 1.057 135 K HN 0.672 nan 8.250 nan 0.000 0.447 136 A N 3.179 125.993 122.820 -0.010 0.000 3.078 136 A HA 0.131 4.449 4.320 -0.004 0.000 0.279 136 A C -0.696 176.887 177.584 -0.002 0.000 1.594 136 A CA -0.335 51.697 52.037 -0.008 0.000 1.301 136 A CB -0.817 18.206 19.000 0.038 0.000 1.162 136 A HN 0.747 nan 8.150 nan 0.000 0.585 137 D N -0.810 119.590 120.400 -0.001 0.000 2.758 137 D HA 0.278 4.916 4.640 -0.004 0.000 0.262 137 D C 0.917 177.219 176.300 0.003 0.000 1.113 137 D CA -0.587 53.416 54.000 0.004 0.000 1.114 137 D CB 0.104 40.907 40.800 0.005 0.000 1.363 137 D HN -0.018 nan 8.370 nan 0.000 0.617 138 Q N -0.203 119.599 119.800 0.003 0.000 2.181 138 Q HA -0.087 4.251 4.340 -0.004 0.000 0.205 138 Q C 1.749 177.736 176.000 -0.022 0.000 0.980 138 Q CA 1.990 57.788 55.803 -0.008 0.000 0.862 138 Q CB -0.488 28.248 28.738 -0.002 0.000 0.905 138 Q HN 0.450 nan 8.270 nan 0.000 0.429 139 S N -0.134 115.558 115.700 -0.012 0.000 2.368 139 S HA -0.129 4.339 4.470 -0.004 0.000 0.225 139 S C 1.596 176.192 174.600 -0.008 0.000 1.030 139 S CA 1.108 59.301 58.200 -0.012 0.000 0.999 139 S CB -0.343 62.853 63.200 -0.005 0.000 0.844 139 S HN 0.406 nan 8.310 nan 0.000 0.459 140 L N 1.628 122.849 121.223 -0.004 0.000 2.156 140 L HA 0.158 4.496 4.340 -0.004 0.000 0.208 140 L C 1.895 178.760 176.870 -0.008 0.000 1.095 140 L CA 1.321 56.165 54.840 0.007 0.000 0.770 140 L CB -0.517 41.540 42.059 -0.003 0.000 0.914 140 L HN 0.264 nan 8.230 nan 0.000 0.439 141 L N -0.796 120.413 121.223 -0.024 0.000 2.131 141 L HA -0.206 4.131 4.340 -0.004 0.000 0.210 141 L C 2.012 178.831 176.870 -0.084 0.000 1.092 141 L CA 1.361 56.174 54.840 -0.045 0.000 0.759 141 L CB -0.280 41.752 42.059 -0.045 0.000 0.903 141 L HN 0.371 nan 8.230 nan 0.000 0.435 142 E N -0.789 119.364 120.200 -0.078 0.000 2.479 142 E HA -0.079 4.269 4.350 -0.004 0.000 0.193 142 E C 0.148 176.734 176.600 -0.023 0.000 1.049 142 E CA -0.114 56.239 56.400 -0.079 0.000 0.870 142 E CB 0.252 29.908 29.700 -0.074 0.000 0.944 142 E HN 0.318 nan 8.360 nan 0.000 0.492 143 N N 0.086 118.789 118.700 0.005 0.000 2.780 143 N HA -0.195 4.542 4.740 -0.004 0.000 0.248 143 N C -1.152 174.395 175.510 0.063 0.000 1.102 143 N CA 0.309 53.394 53.050 0.059 0.000 0.697 143 N CB -1.036 37.488 38.487 0.062 0.000 1.028 143 N HN 0.135 nan 8.380 nan 0.000 0.554 144 L N 0.208 121.449 121.223 0.031 0.000 2.625 144 L HA 0.436 4.774 4.340 -0.004 0.000 0.255 144 L C -2.249 174.623 176.870 0.003 0.000 1.493 144 L CA -1.220 53.628 54.840 0.015 0.000 0.796 144 L CB 1.060 43.121 42.059 0.003 0.000 1.064 144 L HN -0.032 nan 8.230 nan 0.000 0.516 145 P HA 0.085 nan 4.420 nan 0.000 0.268 145 P C -0.458 176.828 177.300 -0.023 0.000 1.204 145 P CA 0.053 63.144 63.100 -0.014 0.000 0.768 145 P CB 0.737 32.420 31.700 -0.029 0.000 0.842 146 T N 4.284 118.831 114.554 -0.012 0.000 2.814 146 T HA 0.215 4.563 4.350 -0.004 0.000 0.297 146 T C 0.788 175.484 174.700 -0.007 0.000 0.956 146 T CA -0.338 61.760 62.100 -0.004 0.000 1.123 146 T CB 0.071 68.942 68.868 0.005 0.000 0.902 146 T HN 0.235 nan 8.240 nan 0.000 0.528 147 L N 3.343 124.568 121.223 0.003 0.000 2.483 147 L HA 0.263 4.601 4.340 -0.004 0.000 0.276 147 L C 0.447 177.332 176.870 0.026 0.000 1.213 147 L CA -0.234 54.614 54.840 0.013 0.000 0.843 147 L CB 0.342 42.438 42.059 0.061 0.000 1.107 147 L HN 0.551 nan 8.230 nan 0.000 0.487 148 I N 4.859 125.446 120.570 0.029 0.000 2.371 148 I HA 0.157 4.325 4.170 -0.004 0.000 0.290 148 I C -1.699 174.453 176.117 0.058 0.000 1.028 148 I CA -1.609 59.722 61.300 0.051 0.000 1.345 148 I CB 1.196 39.241 38.000 0.075 0.000 1.407 148 I HN 0.400 nan 8.210 nan 0.000 0.501 149 P HA 0.169 nan 4.420 nan 0.000 0.260 149 P C -0.759 176.581 177.300 0.066 0.000 1.651 149 P CA 0.104 63.236 63.100 0.053 0.000 1.139 149 P CB 0.721 32.445 31.700 0.040 0.000 1.756 150 V N 3.626 123.585 119.914 0.075 0.000 3.000 150 V HA 0.202 4.320 4.120 -0.004 0.000 0.300 150 V C -0.619 175.525 176.094 0.084 0.000 1.251 150 V CA -0.968 61.393 62.300 0.102 0.000 0.972 150 V CB 2.381 34.318 31.823 0.191 0.000 1.065 150 V HN 0.344 nan 8.190 nan 0.000 0.431 151 N N 4.745 123.494 118.700 0.081 0.000 2.407 151 N HA 0.192 4.930 4.740 -0.004 0.000 0.250 151 N C -0.376 175.175 175.510 0.068 0.000 1.236 151 N CA 0.221 53.308 53.050 0.063 0.000 0.879 151 N CB 0.760 39.279 38.487 0.054 0.000 1.088 151 N HN 0.525 nan 8.380 nan 0.000 0.450 152 R N 0.026 120.543 120.500 0.028 0.000 2.828 152 R HA 0.548 4.885 4.340 -0.004 0.000 0.264 152 R C 0.231 176.530 176.300 -0.002 0.000 1.022 152 R CA -0.810 55.279 56.100 -0.017 0.000 1.021 152 R CB 1.506 31.783 30.300 -0.039 0.000 1.163 152 R HN 0.590 nan 8.270 nan 0.000 0.494 153 G N 0.470 109.254 108.800 -0.027 0.000 2.509 153 G HA2 0.290 4.248 3.960 -0.004 0.000 0.328 153 G HA3 0.290 4.248 3.960 -0.004 0.000 0.328 153 G C -0.880 174.007 174.900 -0.021 0.000 1.194 153 G CA -0.733 44.361 45.100 -0.010 0.000 0.967 153 G HN 0.390 nan 8.290 nan 0.000 0.488 154 K N 0.123 120.519 120.400 -0.008 0.000 2.600 154 K HA 0.077 4.395 4.320 -0.004 0.000 0.280 154 K C -0.419 176.171 176.600 -0.016 0.000 0.971 154 K CA 0.723 57.007 56.287 -0.004 0.000 1.053 154 K CB 0.118 32.619 32.500 0.001 0.000 0.856 154 K HN 0.260 nan 8.250 nan 0.000 0.495 155 T N 2.280 116.832 114.554 -0.002 0.000 2.847 155 T HA 0.153 4.500 4.350 -0.004 0.000 0.291 155 T C -0.668 174.040 174.700 0.014 0.000 0.998 155 T CA -0.594 61.504 62.100 -0.004 0.000 0.967 155 T CB 1.330 70.207 68.868 0.015 0.000 0.954 155 T HN 0.395 nan 8.240 nan 0.000 0.441 156 T N 5.057 119.616 114.554 0.009 0.000 2.743 156 T HA 0.569 4.917 4.350 -0.004 0.000 0.293 156 T C 0.069 174.791 174.700 0.036 0.000 0.945 156 T CA -0.257 61.856 62.100 0.022 0.000 1.030 156 T CB 0.086 68.965 68.868 0.018 0.000 0.912 156 T HN 0.401 nan 8.240 nan 0.000 0.483 157 I N 1.835 122.432 120.570 0.044 0.000 2.740 157 I HA 0.568 4.736 4.170 -0.004 0.000 0.303 157 I C 0.097 176.241 176.117 0.046 0.000 1.044 157 I CA -0.759 60.576 61.300 0.059 0.000 1.064 157 I CB 2.242 40.287 38.000 0.074 0.000 1.249 157 I HN 0.465 nan 8.210 nan 0.000 0.433 158 S N 3.429 119.158 115.700 0.049 0.000 2.677 158 S HA 0.605 5.072 4.470 -0.004 0.000 0.283 158 S C -1.071 173.544 174.600 0.024 0.000 1.159 158 S CA -0.471 57.747 58.200 0.029 0.000 1.001 158 S CB 1.334 64.550 63.200 0.028 0.000 1.032 158 S HN 0.271 nan 8.310 nan 0.000 0.487 159 V N 5.180 125.087 119.914 -0.012 0.000 2.435 159 V HA 0.389 4.506 4.120 -0.004 0.000 0.290 159 V C 0.359 176.402 176.094 -0.086 0.000 1.030 159 V CA -0.918 61.354 62.300 -0.047 0.000 0.881 159 V CB 1.627 33.372 31.823 -0.129 0.000 0.983 159 V HN 0.938 nan 8.190 nan 0.000 0.445 160 N N 3.919 122.577 118.700 -0.070 0.000 2.378 160 N HA 0.176 4.914 4.740 -0.004 0.000 0.243 160 N C -0.267 175.145 175.510 -0.163 0.000 1.137 160 N CA -0.187 52.815 53.050 -0.080 0.000 0.862 160 N CB -0.181 38.294 38.487 -0.020 0.000 1.116 160 N HN 0.597 nan 8.380 nan 0.000 0.499 161 L N 0.902 121.930 121.223 -0.325 0.000 2.456 161 L HA 0.258 4.595 4.340 -0.004 0.000 0.272 161 L C -1.733 174.946 176.870 -0.319 0.000 1.189 161 L CA -1.518 52.988 54.840 -0.557 0.000 0.846 161 L CB 0.440 41.780 42.059 -1.199 0.000 1.111 161 L HN 0.126 nan 8.230 nan 0.000 0.475 162 P HA 0.173 nan 4.420 nan 0.000 0.277 162 P C 0.518 177.602 177.300 -0.361 0.000 1.240 162 P CA 0.225 63.238 63.100 -0.145 0.000 0.798 162 P CB 1.521 33.229 31.700 0.012 0.000 0.979 163 G N 1.142 109.504 108.800 -0.729 0.000 2.317 163 G HA2 -0.220 3.738 3.960 -0.004 0.000 0.227 163 G HA3 -0.220 3.738 3.960 -0.004 0.000 0.227 163 G C 0.066 174.338 174.900 -1.047 0.000 1.042 163 G CA -0.179 44.154 45.100 -1.278 0.000 0.623 163 G HN 0.498 nan 8.290 nan 0.000 0.509 164 L N 1.919 122.750 121.223 -0.654 0.000 2.499 164 L HA 0.430 4.767 4.340 -0.004 0.000 0.273 164 L C 0.901 177.683 176.870 -0.148 0.000 1.195 164 L CA 0.671 55.337 54.840 -0.291 0.000 0.882 164 L CB 0.538 42.528 42.059 -0.115 0.000 1.133 164 L HN 0.616 nan 8.230 nan 0.000 0.483 165 K N 2.505 122.890 120.400 -0.026 0.000 2.495 165 K HA 0.561 4.879 4.320 -0.004 0.000 0.268 165 K C -0.426 176.200 176.600 0.042 0.000 1.008 165 K CA -0.984 55.309 56.287 0.010 0.000 0.882 165 K CB 1.917 34.436 32.500 0.032 0.000 1.443 165 K HN 0.650 nan 8.250 nan 0.000 0.447 166 N N -0.750 117.971 118.700 0.034 0.000 1.232 166 N HA -0.255 4.483 4.740 -0.004 0.000 0.136 166 N C 0.370 175.897 175.510 0.028 0.000 0.858 166 N CA 1.198 54.268 53.050 0.034 0.000 0.928 166 N CB -1.381 37.132 38.487 0.043 0.000 1.138 166 N HN 0.901 nan 8.380 nan 0.000 0.571 167 G N 0.316 109.135 108.800 0.032 0.000 3.448 167 G HA2 0.183 4.140 3.960 -0.004 0.000 0.261 167 G HA3 0.183 4.140 3.960 -0.004 0.000 0.261 167 G C 0.719 175.639 174.900 0.033 0.000 1.173 167 G CA 0.059 45.176 45.100 0.028 0.000 0.835 167 G HN 0.462 nan 8.290 nan 0.000 0.534 168 E N 0.512 120.739 120.200 0.044 0.000 2.204 168 E HA -0.125 4.222 4.350 -0.004 0.000 0.194 168 E C 2.460 179.084 176.600 0.041 0.000 0.989 168 E CA 1.204 57.641 56.400 0.062 0.000 0.824 168 E CB 0.175 29.941 29.700 0.110 0.000 0.756 168 E HN 0.543 nan 8.360 nan 0.000 0.477 169 S N 0.203 115.912 115.700 0.015 0.000 2.593 169 S HA 0.071 4.538 4.470 -0.004 0.000 0.217 169 S C 0.481 175.079 174.600 -0.003 0.000 0.966 169 S CA -0.343 57.851 58.200 -0.011 0.000 0.914 169 S CB 0.141 63.323 63.200 -0.030 0.000 0.776 169 S HN 0.012 nan 8.310 nan 0.000 0.523 170 N N 1.257 119.964 118.700 0.011 0.000 2.321 170 N HA 0.592 5.329 4.740 -0.004 0.000 0.299 170 N C -1.329 174.193 175.510 0.021 0.000 1.048 170 N CA -0.423 52.636 53.050 0.017 0.000 0.836 170 N CB 2.003 40.501 38.487 0.019 0.000 1.269 170 N HN 0.226 nan 8.380 nan 0.000 0.486 171 L N 0.577 121.814 121.223 0.024 0.000 2.354 171 L HA 0.604 4.942 4.340 -0.004 0.000 0.264 171 L C -0.196 176.691 176.870 0.028 0.000 1.008 171 L CA -0.687 54.169 54.840 0.026 0.000 0.819 171 L CB 2.283 44.361 42.059 0.030 0.000 1.339 171 L HN 0.351 nan 8.230 nan 0.000 0.420 172 T N 1.229 115.798 114.554 0.025 0.000 2.881 172 T HA 0.527 4.875 4.350 -0.004 0.000 0.291 172 T C -0.596 174.118 174.700 0.024 0.000 0.990 172 T CA -0.457 61.657 62.100 0.023 0.000 0.976 172 T CB 1.860 70.739 68.868 0.019 0.000 0.970 172 T HN 0.188 nan 8.240 nan 0.000 0.438 173 V N 3.211 123.141 119.914 0.027 0.000 2.417 173 V HA 0.357 4.475 4.120 -0.004 0.000 0.291 173 V C 1.109 177.215 176.094 0.019 0.000 1.024 173 V CA -0.742 61.574 62.300 0.026 0.000 0.861 173 V CB 1.653 33.498 31.823 0.038 0.000 0.985 173 V HN 0.725 nan 8.190 nan 0.000 0.436 174 E N 2.786 122.993 120.200 0.013 0.000 2.015 174 E HA -0.039 4.308 4.350 -0.004 0.000 0.191 174 E C 0.706 177.312 176.600 0.010 0.000 0.991 174 E CA 1.422 57.828 56.400 0.010 0.000 0.802 174 E CB 0.076 29.781 29.700 0.008 0.000 0.759 174 E HN 0.666 nan 8.360 nan 0.000 0.447 175 N N 1.234 119.938 118.700 0.007 0.000 2.918 175 N HA 0.187 4.924 4.740 -0.004 0.000 0.270 175 N C -2.663 172.851 175.510 0.008 0.000 1.536 175 N CA -1.192 51.862 53.050 0.007 0.000 0.877 175 N CB 1.317 39.804 38.487 0.001 0.000 1.190 175 N HN 0.064 nan 8.380 nan 0.000 0.492 176 P HA -0.074 nan 4.420 nan 0.000 0.259 176 P C -0.159 177.158 177.300 0.027 0.000 1.163 176 P CA 0.649 63.790 63.100 0.069 0.000 0.760 176 P CB 0.534 32.324 31.700 0.149 0.000 0.762 177 S N 1.059 116.672 115.700 -0.145 0.000 2.607 177 S HA 0.238 4.705 4.470 -0.004 0.000 0.273 177 S C 0.921 174.965 174.600 -0.926 0.000 1.148 177 S CA -0.740 57.234 58.200 -0.377 0.000 0.833 177 S CB 1.204 64.278 63.200 -0.209 0.000 1.130 177 S HN 0.289 nan 8.310 nan 0.000 0.470 178 N N 1.297 119.248 118.700 -1.248 0.000 2.192 178 N HA -0.129 4.608 4.740 -0.004 0.000 0.188 178 N C 1.587 176.780 175.510 -0.528 0.000 1.013 178 N CA 2.147 54.454 53.050 -1.239 0.000 0.863 178 N CB -0.274 37.852 38.487 -0.600 0.000 0.990 178 N HN 0.518 nan 8.380 nan 0.000 0.430 179 S N -1.337 114.156 115.700 -0.344 0.000 2.336 179 S HA -0.090 4.377 4.470 -0.004 0.000 0.216 179 S C 1.885 176.407 174.600 -0.129 0.000 1.032 179 S CA 1.662 59.756 58.200 -0.177 0.000 0.973 179 S CB -0.769 62.357 63.200 -0.124 0.000 0.888 179 S HN 0.749 nan 8.310 nan 0.000 0.455 180 T N 0.684 115.160 114.554 -0.129 0.000 2.665 180 T HA -0.100 4.248 4.350 -0.004 0.000 0.268 180 T C 1.776 176.451 174.700 -0.042 0.000 1.035 180 T CA 1.714 63.773 62.100 -0.068 0.000 1.151 180 T CB -0.972 67.864 68.868 -0.053 0.000 0.862 180 T HN 0.190 nan 8.240 nan 0.000 0.438 181 V N 1.874 121.751 119.914 -0.061 0.000 2.358 181 V HA -0.110 4.008 4.120 -0.004 0.000 0.246 181 V C 3.015 179.147 176.094 0.064 0.000 1.047 181 V CA 1.759 64.082 62.300 0.038 0.000 1.035 181 V CB -0.710 31.206 31.823 0.155 0.000 0.658 181 V HN 0.444 nan 8.190 nan 0.000 0.452 182 R N -0.259 120.260 120.500 0.031 0.000 2.096 182 R HA -0.127 4.210 4.340 -0.004 0.000 0.235 182 R C 2.407 178.739 176.300 0.053 0.000 1.127 182 R CA 1.827 57.973 56.100 0.076 0.000 0.968 182 R CB -0.688 29.646 30.300 0.058 0.000 0.861 182 R HN 0.484 nan 8.270 nan 0.000 0.440 183 T N 0.907 115.473 114.554 0.020 0.000 2.737 183 T HA -0.111 4.237 4.350 -0.004 0.000 0.265 183 T C 1.935 176.649 174.700 0.024 0.000 1.038 183 T CA 1.455 63.566 62.100 0.019 0.000 1.144 183 T CB -0.165 68.705 68.868 0.003 0.000 0.866 183 T HN 0.377 nan 8.240 nan 0.000 0.434 184 A N 0.841 123.675 122.820 0.024 0.000 1.898 184 A HA -0.018 4.300 4.320 -0.004 0.000 0.216 184 A C 2.569 180.167 177.584 0.023 0.000 1.181 184 A CA 1.237 53.289 52.037 0.024 0.000 0.620 184 A CB -0.952 18.065 19.000 0.028 0.000 0.819 184 A HN 0.344 nan 8.150 nan 0.000 0.442 185 V N 1.115 121.049 119.914 0.033 0.000 2.295 185 V HA -0.255 3.863 4.120 -0.004 0.000 0.246 185 V C 2.269 178.344 176.094 -0.032 0.000 1.049 185 V CA 2.136 64.439 62.300 0.006 0.000 1.024 185 V CB -0.926 30.925 31.823 0.047 0.000 0.648 185 V HN 0.554 nan 8.190 nan 0.000 0.447 186 N N 0.644 119.348 118.700 0.006 0.000 2.188 186 N HA -0.149 4.589 4.740 -0.004 0.000 0.184 186 N C 1.786 177.310 175.510 0.024 0.000 1.018 186 N CA 1.453 54.514 53.050 0.018 0.000 0.858 186 N CB -0.631 37.891 38.487 0.058 0.000 0.989 186 N HN 0.516 nan 8.380 nan 0.000 0.426 187 N N 1.514 120.229 118.700 0.025 0.000 2.223 187 N HA -0.089 4.649 4.740 -0.004 0.000 0.185 187 N C 1.722 177.252 175.510 0.034 0.000 1.016 187 N CA 0.512 53.581 53.050 0.031 0.000 0.863 187 N CB -0.292 38.211 38.487 0.026 0.000 0.983 187 N HN 0.275 nan 8.380 nan 0.000 0.429 188 L N -0.298 120.935 121.223 0.017 0.000 2.093 188 L HA -0.049 4.288 4.340 -0.004 0.000 0.208 188 L C 1.708 178.599 176.870 0.035 0.000 1.085 188 L CA 0.939 55.791 54.840 0.020 0.000 0.755 188 L CB -0.127 41.922 42.059 -0.018 0.000 0.904 188 L HN -0.007 nan 8.230 nan 0.000 0.435 189 V N -0.248 119.652 119.914 -0.025 0.000 2.667 189 V HA -0.195 3.922 4.120 -0.004 0.000 0.252 189 V C 2.239 178.428 176.094 0.159 0.000 1.065 189 V CA 1.637 63.931 62.300 -0.011 0.000 1.083 189 V CB -0.401 31.332 31.823 -0.151 0.000 0.692 189 V HN 0.472 nan 8.190 nan 0.000 0.468 190 E N -0.089 120.177 120.200 0.111 0.000 2.112 190 E HA -0.128 4.219 4.350 -0.004 0.000 0.190 190 E C 2.281 178.940 176.600 0.098 0.000 0.979 190 E CA 0.764 57.227 56.400 0.105 0.000 0.814 190 E CB -0.031 29.710 29.700 0.067 0.000 0.762 190 E HN 0.538 nan 8.360 nan 0.000 0.460 191 K N -0.017 120.445 120.400 0.103 0.000 2.026 191 K HA -0.179 4.138 4.320 -0.004 0.000 0.208 191 K C 1.886 178.567 176.600 0.134 0.000 1.048 191 K CA 1.329 57.669 56.287 0.088 0.000 0.929 191 K CB -0.284 32.270 32.500 0.090 0.000 0.713 191 K HN 0.213 nan 8.250 nan 0.000 0.439 192 W N 2.032 123.359 121.300 0.046 0.000 2.342 192 W HA -0.169 4.489 4.660 -0.004 0.000 0.297 192 W C 1.576 178.158 176.519 0.104 0.000 1.213 192 W CA 1.301 58.720 57.345 0.123 0.000 1.251 192 W CB -0.157 29.327 29.460 0.041 0.000 1.136 192 W HN -0.050 nan 8.180 nan 0.000 0.526 193 I N 0.318 120.972 120.570 0.140 0.000 2.142 193 I HA -0.379 3.789 4.170 -0.004 0.000 0.240 193 I C 2.757 178.734 176.117 -0.234 0.000 1.078 193 I CA 2.116 63.355 61.300 -0.101 0.000 1.343 193 I CB -0.855 37.193 38.000 0.081 0.000 1.046 193 I HN 0.104 nan 8.210 nan 0.000 0.405 194 Q N 0.805 120.526 119.800 -0.131 0.000 2.135 194 Q HA -0.280 4.058 4.340 -0.004 0.000 0.204 194 Q C 2.008 177.875 176.000 -0.222 0.000 0.981 194 Q CA 2.057 57.775 55.803 -0.143 0.000 0.856 194 Q CB -0.125 28.560 28.738 -0.088 0.000 0.902 194 Q HN 0.468 nan 8.270 nan 0.000 0.425 195 N N -0.982 117.539 118.700 -0.298 0.000 2.333 195 N HA -0.080 4.658 4.740 -0.004 0.000 0.183 195 N C 1.008 176.165 175.510 -0.587 0.000 1.030 195 N CA 1.129 53.907 53.050 -0.453 0.000 0.867 195 N CB -0.051 38.117 38.487 -0.533 0.000 1.027 195 N HN 0.330 nan 8.380 nan 0.000 0.435 196 Y N 0.622 120.610 120.300 -0.520 0.000 2.498 196 Y HA 0.157 4.704 4.550 -0.004 0.000 0.259 196 Y C 2.676 178.148 175.900 -0.713 0.000 1.086 196 Y CA 0.435 58.200 58.100 -0.560 0.000 1.287 196 Y CB 0.142 38.171 38.460 -0.718 0.000 1.146 196 Y HN 0.120 nan 8.280 nan 0.000 0.523 197 S N 0.862 116.028 115.700 -0.891 0.000 2.370 197 S HA -0.248 4.219 4.470 -0.004 0.000 0.226 197 S C 1.754 176.186 174.600 -0.281 0.000 1.033 197 S CA 1.430 59.195 58.200 -0.725 0.000 1.011 197 S CB -0.356 62.500 63.200 -0.574 0.000 0.852 197 S HN 0.384 nan 8.310 nan 0.000 0.457 198 K N 0.569 120.829 120.400 -0.233 0.000 2.209 198 K HA -0.061 4.256 4.320 -0.004 0.000 0.204 198 K C 2.433 178.965 176.600 -0.114 0.000 1.048 198 K CA 1.602 57.802 56.287 -0.146 0.000 0.940 198 K CB -0.320 32.098 32.500 -0.137 0.000 0.729 198 K HN 0.752 nan 8.250 nan 0.000 0.451 199 T N -1.998 112.487 114.554 -0.116 0.000 2.990 199 T HA 0.019 4.366 4.350 -0.004 0.000 0.249 199 T C 0.406 174.974 174.700 -0.219 0.000 1.039 199 T CA -0.213 61.796 62.100 -0.151 0.000 1.036 199 T CB 0.225 68.994 68.868 -0.165 0.000 0.994 199 T HN 0.015 nan 8.240 nan 0.000 0.489 200 H N 1.215 120.305 119.070 0.033 0.000 2.539 200 H HA 0.712 5.265 4.556 -0.004 0.000 0.332 200 H C -0.369 175.075 175.328 0.193 0.000 1.031 200 H CA -0.630 55.497 56.048 0.132 0.000 1.206 200 H CB 1.678 31.572 29.762 0.219 0.000 1.446 200 H HN 0.439 nan 8.280 nan 0.000 0.496 201 A N 2.997 125.973 122.820 0.261 0.000 2.316 201 A HA 0.466 4.783 4.320 -0.004 0.000 0.284 201 A C -0.064 177.686 177.584 0.276 0.000 1.115 201 A CA -0.533 51.639 52.037 0.225 0.000 0.812 201 A CB 0.696 19.774 19.000 0.130 0.000 1.064 201 A HN 0.449 nan 8.150 nan 0.000 0.489 202 V N 4.591 124.663 119.914 0.264 0.000 2.327 202 V HA 0.312 4.429 4.120 -0.004 0.000 0.272 202 V C -2.442 173.755 176.094 0.173 0.000 1.019 202 V CA -1.160 61.287 62.300 0.245 0.000 0.814 202 V CB 1.235 33.262 31.823 0.341 0.000 1.040 202 V HN 0.827 nan 8.190 nan 0.000 0.440 203 P HA 0.394 nan 4.420 nan 0.000 0.286 203 P C -0.082 177.335 177.300 0.196 0.000 1.269 203 P CA -0.091 63.096 63.100 0.146 0.000 0.787 203 P CB 1.499 33.268 31.700 0.114 0.000 0.920 204 A N 4.921 127.903 122.820 0.269 0.000 2.561 204 A HA 0.049 4.366 4.320 -0.004 0.000 0.234 204 A C 0.418 178.092 177.584 0.150 0.000 1.055 204 A CA 0.161 52.375 52.037 0.295 0.000 0.756 204 A CB -0.344 18.841 19.000 0.308 0.000 0.986 204 A HN 0.500 nan 8.150 nan 0.000 0.505 205 R N 0.952 121.511 120.500 0.098 0.000 2.229 205 R HA 0.384 4.722 4.340 -0.004 0.000 0.328 205 R C -0.394 175.931 176.300 0.041 0.000 1.009 205 R CA -0.268 55.868 56.100 0.059 0.000 0.864 205 R CB 1.196 31.519 30.300 0.038 0.000 1.085 205 R HN 0.784 nan 8.270 nan 0.000 0.453 206 M N 3.216 122.852 119.600 0.061 0.000 2.080 206 M HA 0.155 4.633 4.480 -0.004 0.000 0.350 206 M C -0.655 175.696 176.300 0.086 0.000 1.173 206 M CA -0.042 55.309 55.300 0.086 0.000 1.052 206 M CB 1.217 33.889 32.600 0.120 0.000 1.577 206 M HN 0.440 nan 8.290 nan 0.000 0.455 207 Q N 3.972 123.811 119.800 0.064 0.000 2.256 207 Q HA 0.290 4.628 4.340 -0.004 0.000 0.254 207 Q C -2.123 173.928 176.000 0.085 0.000 0.916 207 Q CA -0.534 55.297 55.803 0.047 0.000 0.932 207 Q CB 1.057 29.784 28.738 -0.018 0.000 1.207 207 Q HN 0.805 nan 8.270 nan 0.000 0.426 208 Y N 3.690 123.937 120.300 -0.089 0.000 2.346 208 Y HA 0.389 4.937 4.550 -0.004 0.000 0.332 208 Y C -1.575 174.223 175.900 -0.171 0.000 0.985 208 Y CA -0.624 57.358 58.100 -0.197 0.000 1.112 208 Y CB 1.484 39.862 38.460 -0.137 0.000 1.170 208 Y HN 0.614 nan 8.280 nan 0.000 0.447 209 E N 3.836 123.583 120.200 -0.756 0.000 2.266 209 E HA 0.530 4.878 4.350 -0.004 0.000 0.268 209 E C -1.362 174.820 176.600 -0.696 0.000 0.879 209 E CA -0.732 55.298 56.400 -0.616 0.000 0.762 209 E CB 2.336 31.909 29.700 -0.213 0.000 1.199 209 E HN 0.519 nan 8.360 nan 0.000 0.422 210 S N 2.468 117.854 115.700 -0.523 0.000 2.579 210 S HA 0.810 5.277 4.470 -0.004 0.000 0.272 210 S C -1.167 173.397 174.600 -0.060 0.000 1.141 210 S CA -0.669 57.396 58.200 -0.224 0.000 0.843 210 S CB 1.439 64.454 63.200 -0.307 0.000 1.122 210 S HN 0.562 nan 8.310 nan 0.000 0.468 211 I N 1.100 121.714 120.570 0.074 0.000 3.066 211 I HA 0.458 4.626 4.170 -0.004 0.000 0.307 211 I C -0.781 175.240 176.117 -0.159 0.000 1.366 211 I CA -0.531 60.749 61.300 -0.032 0.000 0.972 211 I CB 2.218 40.112 38.000 -0.176 0.000 1.307 211 I HN 0.685 nan 8.210 nan 0.000 0.470 212 S N 3.733 119.190 115.700 -0.404 0.000 2.448 212 S HA 0.547 5.014 4.470 -0.004 0.000 0.279 212 S C 0.041 174.425 174.600 -0.360 0.000 1.195 212 S CA -0.384 57.331 58.200 -0.810 0.000 1.051 212 S CB 0.432 63.243 63.200 -0.649 0.000 0.948 212 S HN 0.599 nan 8.310 nan 0.000 0.493 213 A N 5.015 127.683 122.820 -0.254 0.000 2.505 213 A HA 0.237 4.554 4.320 -0.004 0.000 0.271 213 A C 0.927 178.587 177.584 0.127 0.000 1.112 213 A CA -0.012 52.043 52.037 0.030 0.000 0.781 213 A CB 0.140 19.187 19.000 0.078 0.000 1.059 213 A HN 0.897 nan 8.150 nan 0.000 0.508 214 Q N 0.701 120.580 119.800 0.131 0.000 2.477 214 Q HA 0.213 4.551 4.340 -0.004 0.000 0.252 214 Q C 0.331 176.331 176.000 -0.001 0.000 0.869 214 Q CA 1.073 56.965 55.803 0.148 0.000 0.969 214 Q CB 0.825 29.649 28.738 0.143 0.000 1.144 214 Q HN 0.810 nan 8.270 nan 0.000 0.577 215 S N -0.677 114.837 115.700 -0.310 0.000 2.542 215 S HA 0.299 4.767 4.470 -0.004 0.000 0.276 215 S C 0.247 174.473 174.600 -0.624 0.000 1.148 215 S CA -0.394 57.357 58.200 -0.748 0.000 0.886 215 S CB 0.989 64.004 63.200 -0.308 0.000 1.109 215 S HN 0.014 nan 8.310 nan 0.000 0.458 216 M N 3.861 123.011 119.600 -0.749 0.000 2.149 216 M HA 0.006 4.483 4.480 -0.004 0.000 0.261 216 M C 2.041 178.332 176.300 -0.015 0.000 1.064 216 M CA 2.741 58.005 55.300 -0.060 0.000 1.102 216 M CB -1.116 31.506 32.600 0.037 0.000 1.369 216 M HN 0.763 nan 8.290 nan 0.000 0.408 217 S N -0.508 115.133 115.700 -0.098 0.000 2.402 217 S HA -0.214 4.254 4.470 -0.004 0.000 0.229 217 S C 1.826 176.372 174.600 -0.090 0.000 1.021 217 S CA 1.535 59.706 58.200 -0.048 0.000 0.974 217 S CB -0.405 62.769 63.200 -0.043 0.000 0.800 217 S HN 0.789 nan 8.310 nan 0.000 0.484 218 Q N 0.481 120.157 119.800 -0.207 0.000 2.172 218 Q HA 0.090 4.427 4.340 -0.004 0.000 0.200 218 Q C 1.985 177.823 176.000 -0.269 0.000 0.964 218 Q CA 1.456 57.050 55.803 -0.350 0.000 0.855 218 Q CB -0.543 27.723 28.738 -0.787 0.000 0.918 218 Q HN 0.539 nan 8.270 nan 0.000 0.444 219 L N 0.140 121.278 121.223 -0.141 0.000 2.109 219 L HA -0.110 4.227 4.340 -0.004 0.000 0.207 219 L C 2.546 179.362 176.870 -0.091 0.000 1.086 219 L CA 1.239 56.012 54.840 -0.112 0.000 0.760 219 L CB -0.338 41.772 42.059 0.085 0.000 0.910 219 L HN 0.370 nan 8.230 nan 0.000 0.437 220 Q N -0.321 119.504 119.800 0.040 0.000 2.224 220 Q HA -0.125 4.213 4.340 -0.004 0.000 0.203 220 Q C 2.380 178.380 176.000 -0.000 0.000 0.970 220 Q CA 1.261 57.117 55.803 0.088 0.000 0.865 220 Q CB -0.130 28.676 28.738 0.113 0.000 0.922 220 Q HN 0.541 nan 8.270 nan 0.000 0.445 221 A N 1.347 124.125 122.820 -0.069 0.000 1.897 221 A HA -0.180 4.137 4.320 -0.004 0.000 0.215 221 A C 2.050 179.526 177.584 -0.180 0.000 1.181 221 A CA 1.600 53.587 52.037 -0.084 0.000 0.620 221 A CB -0.187 18.755 19.000 -0.097 0.000 0.821 221 A HN 0.089 nan 8.150 nan 0.000 0.443 222 K N -0.887 119.306 120.400 -0.345 0.000 2.076 222 K HA 0.092 4.410 4.320 -0.004 0.000 0.204 222 K C 1.062 177.248 176.600 -0.689 0.000 1.051 222 K CA 1.526 57.452 56.287 -0.603 0.000 0.949 222 K CB -0.424 31.506 32.500 -0.950 0.000 0.726 222 K HN 0.434 nan 8.250 nan 0.000 0.443 223 F N -0.386 119.463 119.950 -0.169 0.000 2.721 223 F HA 0.372 4.896 4.527 -0.004 0.000 0.301 223 F C 0.679 176.487 175.800 0.013 0.000 1.096 223 F CA 0.098 58.041 58.000 -0.095 0.000 1.308 223 F CB 1.177 40.031 39.000 -0.244 0.000 1.086 223 F HN 0.189 nan 8.300 nan 0.000 0.587 224 G N 0.328 109.201 108.800 0.121 0.000 2.617 224 G HA2 0.109 4.066 3.960 -0.004 0.000 0.686 224 G HA3 0.109 4.066 3.960 -0.004 0.000 0.686 224 G C 0.432 175.403 174.900 0.119 0.000 1.214 224 G CA -0.682 44.477 45.100 0.098 0.000 0.796 224 G HN 0.245 nan 8.290 nan 0.000 0.654 225 A N 0.468 123.317 122.820 0.049 0.000 1.978 225 A HA 0.005 4.323 4.320 -0.004 0.000 0.220 225 A C 2.092 179.705 177.584 0.048 0.000 1.170 225 A CA 2.568 54.621 52.037 0.027 0.000 0.636 225 A CB -0.540 18.422 19.000 -0.064 0.000 0.810 225 A HN 0.930 nan 8.150 nan 0.000 0.448 226 D N -1.019 119.410 120.400 0.049 0.000 2.242 226 D HA -0.241 4.397 4.640 -0.004 0.000 0.190 226 D C 1.430 177.736 176.300 0.010 0.000 1.012 226 D CA 1.722 55.743 54.000 0.035 0.000 0.875 226 D CB -0.459 40.383 40.800 0.069 0.000 0.922 226 D HN 0.495 nan 8.370 nan 0.000 0.448 227 F N 1.477 121.388 119.950 -0.066 0.000 2.154 227 F HA -0.278 4.247 4.527 -0.004 0.000 0.301 227 F C 2.457 178.182 175.800 -0.125 0.000 1.087 227 F CA 1.905 59.816 58.000 -0.147 0.000 1.274 227 F CB -0.575 38.402 39.000 -0.038 0.000 1.009 227 F HN 0.025 nan 8.300 nan 0.000 0.485 228 S N 0.139 115.772 115.700 -0.112 0.000 2.378 228 S HA -0.347 4.121 4.470 -0.004 0.000 0.229 228 S C 1.971 176.418 174.600 -0.254 0.000 1.052 228 S CA 1.917 60.023 58.200 -0.155 0.000 1.084 228 S CB -0.828 62.351 63.200 -0.034 0.000 0.950 228 S HN 0.581 nan 8.310 nan 0.000 0.440 229 K N 0.638 120.912 120.400 -0.211 0.000 2.044 229 K HA 0.171 4.489 4.320 -0.004 0.000 0.204 229 K C 2.321 178.762 176.600 -0.265 0.000 1.045 229 K CA 1.036 57.208 56.287 -0.191 0.000 0.951 229 K CB -0.635 31.797 32.500 -0.114 0.000 0.738 229 K HN 0.248 nan 8.250 nan 0.000 0.443 230 V N 1.417 121.150 119.914 -0.301 0.000 2.282 230 V HA -0.225 3.893 4.120 -0.004 0.000 0.249 230 V C 2.307 178.119 176.094 -0.471 0.000 1.057 230 V CA 2.316 64.424 62.300 -0.321 0.000 1.032 230 V CB -0.936 30.702 31.823 -0.309 0.000 0.645 230 V HN 0.578 nan 8.190 nan 0.000 0.447 231 G N -1.218 107.064 108.800 -0.864 0.000 2.712 231 G HA2 0.055 4.013 3.960 -0.004 0.000 0.212 231 G HA3 0.055 4.013 3.960 -0.004 0.000 0.212 231 G C 1.692 176.256 174.900 -0.560 0.000 1.142 231 G CA 0.748 45.260 45.100 -0.981 0.000 0.789 231 G HN 0.590 nan 8.290 nan 0.000 0.535 232 A N 2.114 124.675 122.820 -0.432 0.000 1.903 232 A HA -0.073 4.245 4.320 -0.004 0.000 0.219 232 A C 0.686 178.165 177.584 -0.174 0.000 1.191 232 A CA 1.943 53.830 52.037 -0.250 0.000 0.638 232 A CB -1.339 17.552 19.000 -0.181 0.000 0.823 232 A HN 0.361 nan 8.150 nan 0.000 0.451 233 P HA -0.124 nan 4.420 nan 0.000 0.222 233 P C 1.002 178.247 177.300 -0.092 0.000 1.142 233 P CA 0.825 63.863 63.100 -0.104 0.000 0.788 233 P CB -0.161 31.488 31.700 -0.086 0.000 0.767 234 L N -1.942 119.213 121.223 -0.113 0.000 2.478 234 L HA 0.002 4.340 4.340 -0.004 0.000 0.223 234 L C -0.072 176.745 176.870 -0.088 0.000 1.140 234 L CA 0.059 54.852 54.840 -0.079 0.000 0.842 234 L CB -1.439 40.590 42.059 -0.050 0.000 0.953 234 L HN -0.006 nan 8.230 nan 0.000 0.452 235 N N -0.081 118.554 118.700 -0.107 0.000 2.717 235 N HA -0.168 4.570 4.740 -0.004 0.000 0.298 235 N C -0.680 174.736 175.510 -0.156 0.000 1.128 235 N CA 0.015 52.996 53.050 -0.114 0.000 0.778 235 N CB -0.965 37.471 38.487 -0.085 0.000 0.972 235 N HN -0.037 nan 8.380 nan 0.000 0.573 236 V N 0.651 120.422 119.914 -0.239 0.000 2.439 236 V HA 0.041 4.158 4.120 -0.004 0.000 0.271 236 V C 0.739 176.529 176.094 -0.508 0.000 1.040 236 V CA -0.203 61.841 62.300 -0.426 0.000 1.002 236 V CB 1.029 32.414 31.823 -0.729 0.000 1.000 236 V HN 0.477 nan 8.190 nan 0.000 0.477 237 D N 3.951 124.145 120.400 -0.344 0.000 2.374 237 D HA 0.203 4.841 4.640 -0.004 0.000 0.240 237 D C 0.615 176.746 176.300 -0.282 0.000 1.229 237 D CA 0.012 53.869 54.000 -0.239 0.000 0.895 237 D CB 0.316 41.044 40.800 -0.120 0.000 1.046 237 D HN 0.423 nan 8.370 nan 0.000 0.498 238 F N 1.279 121.154 119.950 -0.125 0.000 2.325 238 F HA -0.123 4.402 4.527 -0.004 0.000 0.299 238 F C 2.547 178.090 175.800 -0.428 0.000 1.090 238 F CA 0.402 58.231 58.000 -0.284 0.000 1.392 238 F CB 0.130 38.973 39.000 -0.261 0.000 1.053 238 F HN 0.335 nan 8.300 nan 0.000 0.521 239 S N -0.839 114.837 115.700 -0.039 0.000 2.368 239 S HA -0.219 4.248 4.470 -0.004 0.000 0.225 239 S C 2.101 176.701 174.600 0.000 0.000 1.030 239 S CA 1.349 59.551 58.200 0.004 0.000 0.999 239 S CB -0.822 62.407 63.200 0.049 0.000 0.844 239 S HN 0.246 nan 8.310 nan 0.000 0.459 240 S N 0.945 116.631 115.700 -0.022 0.000 2.420 240 S HA -0.084 4.383 4.470 -0.004 0.000 0.237 240 S C 1.847 176.456 174.600 0.016 0.000 1.023 240 S CA 1.208 59.406 58.200 -0.002 0.000 0.991 240 S CB -0.463 62.726 63.200 -0.018 0.000 0.792 240 S HN 0.441 nan 8.310 nan 0.000 0.488 241 V N 0.332 120.235 119.914 -0.018 0.000 2.446 241 V HA -0.097 4.021 4.120 -0.004 0.000 0.244 241 V C 1.784 177.967 176.094 0.148 0.000 1.039 241 V CA 1.488 63.810 62.300 0.038 0.000 1.045 241 V CB -0.781 31.053 31.823 0.018 0.000 0.681 241 V HN 0.594 nan 8.190 nan 0.000 0.459 242 H N 0.167 119.292 119.070 0.092 0.000 2.395 242 H HA -0.026 4.527 4.556 -0.004 0.000 0.299 242 H C 2.125 177.487 175.328 0.057 0.000 1.070 242 H CA 0.948 57.038 56.048 0.070 0.000 1.356 242 H CB 0.124 29.925 29.762 0.065 0.000 1.401 242 H HN 0.304 nan 8.280 nan 0.000 0.524 243 K N 0.152 120.654 120.400 0.170 0.000 2.442 243 K HA -0.046 4.271 4.320 -0.004 0.000 0.198 243 K C 1.133 177.794 176.600 0.102 0.000 1.042 243 K CA 0.598 56.947 56.287 0.104 0.000 0.958 243 K CB 0.316 32.857 32.500 0.069 0.000 0.766 243 K HN 0.512 nan 8.250 nan 0.000 0.474 244 G N 1.883 110.752 108.800 0.116 0.000 2.159 244 G HA2 -0.315 3.643 3.960 -0.004 0.000 0.256 244 G HA3 -0.315 3.643 3.960 -0.004 0.000 0.256 244 G C 0.702 175.661 174.900 0.098 0.000 0.977 244 G CA 0.794 45.962 45.100 0.113 0.000 0.652 244 G HN 0.568 nan 8.290 nan 0.000 0.531 245 E N 0.166 120.415 120.200 0.082 0.000 2.024 245 E HA 0.095 4.442 4.350 -0.004 0.000 0.190 245 E C 1.115 177.756 176.600 0.069 0.000 0.974 245 E CA 0.408 56.850 56.400 0.071 0.000 0.810 245 E CB 0.058 29.790 29.700 0.054 0.000 0.775 245 E HN 0.464 nan 8.360 nan 0.000 0.453 246 K N 0.671 121.108 120.400 0.062 0.000 2.090 246 K HA 0.251 4.569 4.320 -0.004 0.000 0.249 246 K C -0.255 176.397 176.600 0.086 0.000 0.995 246 K CA -0.347 55.981 56.287 0.069 0.000 0.914 246 K CB 1.410 33.940 32.500 0.050 0.000 1.057 246 K HN 0.023 nan 8.250 nan 0.000 0.462 247 Q N 2.029 121.902 119.800 0.120 0.000 2.401 247 Q HA 0.263 4.600 4.340 -0.004 0.000 0.260 247 Q C -1.460 174.671 176.000 0.218 0.000 1.034 247 Q CA -0.530 55.367 55.803 0.157 0.000 0.737 247 Q CB 1.566 30.435 28.738 0.219 0.000 1.227 247 Q HN 0.302 nan 8.270 nan 0.000 0.488 248 V N 4.233 124.210 119.914 0.104 0.000 2.539 248 V HA 0.533 4.651 4.120 -0.004 0.000 0.292 248 V C -0.497 175.612 176.094 0.025 0.000 1.045 248 V CA -0.186 62.195 62.300 0.136 0.000 0.945 248 V CB 0.989 32.825 31.823 0.022 0.000 0.993 248 V HN 0.578 nan 8.190 nan 0.000 0.464 249 F N 3.455 123.500 119.950 0.159 0.000 2.593 249 F HA 0.697 5.222 4.527 -0.004 0.000 0.320 249 F C -0.279 175.686 175.800 0.274 0.000 1.060 249 F CA -0.856 57.227 58.000 0.138 0.000 0.940 249 F CB 1.950 40.919 39.000 -0.052 0.000 1.268 249 F HN 0.119 nan 8.300 nan 0.000 0.475 250 I N 1.972 122.761 120.570 0.366 0.000 2.569 250 I HA 0.619 4.787 4.170 -0.004 0.000 0.290 250 I C -0.788 175.484 176.117 0.259 0.000 1.088 250 I CA -0.795 60.691 61.300 0.311 0.000 1.047 250 I CB 1.305 39.416 38.000 0.185 0.000 1.237 250 I HN 0.628 nan 8.210 nan 0.000 0.421 251 A N 5.855 128.803 122.820 0.213 0.000 2.386 251 A HA 0.626 4.944 4.320 -0.004 0.000 0.311 251 A C -0.737 176.660 177.584 -0.312 0.000 1.068 251 A CA -0.694 51.309 52.037 -0.057 0.000 0.743 251 A CB 1.670 20.706 19.000 0.061 0.000 1.258 251 A HN 0.703 nan 8.150 nan 0.000 0.429 252 N N 1.818 120.218 118.700 -0.499 0.000 2.424 252 N HA 0.512 5.250 4.740 -0.004 0.000 0.271 252 N C -1.865 173.330 175.510 -0.525 0.000 0.985 252 N CA -0.032 52.673 53.050 -0.575 0.000 0.921 252 N CB 0.517 38.728 38.487 -0.461 0.000 1.149 252 N HN 0.409 nan 8.380 nan 0.000 0.492 253 F N 2.364 122.206 119.950 -0.179 0.000 2.411 253 F HA 0.451 4.976 4.527 -0.004 0.000 0.352 253 F C 0.718 176.438 175.800 -0.133 0.000 1.123 253 F CA -0.773 57.197 58.000 -0.051 0.000 1.044 253 F CB 1.421 40.429 39.000 0.013 0.000 1.135 253 F HN 0.164 nan 8.300 nan 0.000 0.461 254 R N 2.777 123.308 120.500 0.051 0.000 2.320 254 R HA 0.298 4.635 4.340 -0.004 0.000 0.319 254 R C -0.906 175.372 176.300 -0.037 0.000 0.969 254 R CA -0.616 55.457 56.100 -0.044 0.000 0.857 254 R CB 1.279 31.525 30.300 -0.091 0.000 1.160 254 R HN 0.646 nan 8.270 nan 0.000 0.491 255 Q N 2.365 122.108 119.800 -0.094 0.000 2.390 255 Q HA 0.266 4.604 4.340 -0.004 0.000 0.249 255 Q C -0.715 175.059 176.000 -0.376 0.000 0.996 255 Q CA -0.418 55.300 55.803 -0.141 0.000 0.899 255 Q CB 1.961 30.645 28.738 -0.089 0.000 1.216 255 Q HN 0.279 nan 8.270 nan 0.000 0.465 256 V N 4.505 124.271 119.914 -0.246 0.000 2.350 256 V HA 0.126 4.244 4.120 -0.004 0.000 0.276 256 V C 0.016 176.014 176.094 -0.160 0.000 1.028 256 V CA -0.154 61.974 62.300 -0.286 0.000 0.860 256 V CB 0.390 32.127 31.823 -0.144 0.000 0.990 256 V HN 0.844 nan 8.190 nan 0.000 0.453 257 Y N 4.376 124.537 120.300 -0.232 0.000 2.343 257 Y HA 0.177 4.725 4.550 -0.004 0.000 0.294 257 Y C 0.654 176.477 175.900 -0.127 0.000 1.122 257 Y CA -0.093 57.869 58.100 -0.230 0.000 1.173 257 Y CB 0.414 38.550 38.460 -0.540 0.000 1.077 257 Y HN 0.714 nan 8.280 nan 0.000 0.542 258 Y N -2.480 117.773 120.300 -0.078 0.000 2.581 258 Y HA 0.676 5.224 4.550 -0.004 0.000 0.337 258 Y C -1.182 174.744 175.900 0.044 0.000 1.108 258 Y CA -1.816 56.229 58.100 -0.091 0.000 1.033 258 Y CB 1.123 39.437 38.460 -0.244 0.000 1.318 258 Y HN -0.354 nan 8.280 nan 0.000 0.459 259 T N 1.935 116.621 114.554 0.220 0.000 2.863 259 T HA 0.766 5.113 4.350 -0.004 0.000 0.285 259 T C -0.739 174.100 174.700 0.232 0.000 1.009 259 T CA -0.501 61.727 62.100 0.215 0.000 0.989 259 T CB 1.513 70.436 68.868 0.091 0.000 1.004 259 T HN 0.954 nan 8.240 nan 0.000 0.455 260 A N 2.767 125.767 122.820 0.300 0.000 2.412 260 A HA 0.613 4.930 4.320 -0.004 0.000 0.334 260 A C 0.381 178.055 177.584 0.151 0.000 1.419 260 A CA -0.775 51.398 52.037 0.226 0.000 0.930 260 A CB -0.093 19.108 19.000 0.335 0.000 1.149 260 A HN 0.767 nan 8.150 nan 0.000 0.515 261 S N 1.672 117.434 115.700 0.103 0.000 2.457 261 S HA 0.502 4.970 4.470 -0.004 0.000 0.289 261 S C 0.078 174.731 174.600 0.089 0.000 1.163 261 S CA -0.621 57.629 58.200 0.084 0.000 1.078 261 S CB 1.386 64.624 63.200 0.063 0.000 0.987 261 S HN 1.502 nan 8.310 nan 0.000 0.482 262 V N 2.074 122.054 119.914 0.110 0.000 2.488 262 V HA 0.243 4.360 4.120 -0.004 0.000 0.277 262 V C -0.114 176.055 176.094 0.124 0.000 1.046 262 V CA -0.527 61.844 62.300 0.118 0.000 0.986 262 V CB 0.371 32.279 31.823 0.141 0.000 0.989 262 V HN 0.896 nan 8.190 nan 0.000 0.475 263 D N 4.921 125.369 120.400 0.079 0.000 2.493 263 D HA 0.054 4.691 4.640 -0.004 0.000 0.240 263 D C 0.532 176.873 176.300 0.068 0.000 1.142 263 D CA 0.616 54.657 54.000 0.068 0.000 0.872 263 D CB 1.052 41.877 40.800 0.042 0.000 1.173 263 D HN 0.931 nan 8.370 nan 0.000 0.467 264 S N 3.372 119.130 115.700 0.097 0.000 2.525 264 S HA 0.197 4.664 4.470 -0.004 0.000 0.285 264 S C -1.964 172.655 174.600 0.032 0.000 1.283 264 S CA -1.252 57.011 58.200 0.105 0.000 1.072 264 S CB 0.717 64.005 63.200 0.148 0.000 0.867 264 S HN 0.289 nan 8.310 nan 0.000 0.492 265 P HA 0.233 nan 4.420 nan 0.000 0.274 265 P C 0.194 177.508 177.300 0.022 0.000 1.237 265 P CA -0.675 62.396 63.100 -0.048 0.000 0.793 265 P CB 0.570 32.183 31.700 -0.146 0.000 0.977 266 N N -0.334 118.385 118.700 0.031 0.000 2.520 266 N HA -0.028 4.710 4.740 -0.004 0.000 0.185 266 N C 0.240 175.814 175.510 0.107 0.000 1.068 266 N CA 0.798 53.890 53.050 0.069 0.000 0.911 266 N CB -0.071 38.450 38.487 0.056 0.000 0.961 266 N HN 0.571 nan 8.380 nan 0.000 0.446 267 S N -2.480 113.260 115.700 0.067 0.000 2.614 267 S HA 0.242 4.709 4.470 -0.004 0.000 0.280 267 S C -2.715 171.857 174.600 -0.047 0.000 1.111 267 S CA -0.996 57.231 58.200 0.046 0.000 0.847 267 S CB 1.954 65.157 63.200 0.004 0.000 1.079 267 S HN -0.313 nan 8.310 nan 0.000 0.452 268 P HA -0.271 nan 4.420 nan 0.000 0.217 268 P C 2.004 179.343 177.300 0.066 0.000 1.158 268 P CA 2.766 65.820 63.100 -0.075 0.000 0.887 268 P CB -0.194 31.317 31.700 -0.315 0.000 0.792 269 S N -0.188 115.475 115.700 -0.061 0.000 2.389 269 S HA -0.293 4.175 4.470 -0.004 0.000 0.231 269 S C 2.038 176.720 174.600 0.137 0.000 1.052 269 S CA 1.787 60.001 58.200 0.024 0.000 1.053 269 S CB -1.607 61.557 63.200 -0.059 0.000 0.886 269 S HN 0.196 nan 8.310 nan 0.000 0.456 270 A N 0.893 123.746 122.820 0.055 0.000 2.172 270 A HA 0.299 4.616 4.320 -0.004 0.000 0.216 270 A C 2.206 179.772 177.584 -0.030 0.000 1.154 270 A CA 0.950 52.996 52.037 0.016 0.000 0.701 270 A CB -0.610 18.380 19.000 -0.017 0.000 0.789 270 A HN 0.616 nan 8.150 nan 0.000 0.465 271 L N -1.794 119.397 121.223 -0.053 0.000 2.375 271 L HA 0.144 4.481 4.340 -0.004 0.000 0.215 271 L C 0.119 176.731 176.870 -0.430 0.000 1.108 271 L CA 0.090 54.734 54.840 -0.327 0.000 0.830 271 L CB -0.122 41.605 42.059 -0.553 0.000 0.959 271 L HN 0.335 nan 8.230 nan 0.000 0.457 272 F N -0.678 119.245 119.950 -0.044 0.000 2.457 272 F HA 0.536 5.061 4.527 -0.004 0.000 0.330 272 F C 1.209 176.996 175.800 -0.021 0.000 1.069 272 F CA -1.038 56.948 58.000 -0.025 0.000 1.009 272 F CB 0.124 39.111 39.000 -0.023 0.000 1.276 272 F HN -0.250 nan 8.300 nan 0.000 0.492 273 G N -0.253 108.657 108.800 0.184 0.000 2.634 273 G HA2 0.388 4.345 3.960 -0.004 0.000 0.255 273 G HA3 0.388 4.345 3.960 -0.004 0.000 0.255 273 G C -0.627 174.322 174.900 0.082 0.000 1.205 273 G CA -0.643 44.515 45.100 0.096 0.000 0.884 273 G HN 0.741 nan 8.290 nan 0.000 0.549 274 S N -0.860 114.868 115.700 0.046 0.000 2.528 274 S HA 0.496 4.964 4.470 -0.004 0.000 0.277 274 S C 1.186 175.797 174.600 0.019 0.000 1.297 274 S CA 0.259 58.476 58.200 0.028 0.000 1.052 274 S CB 1.250 64.461 63.200 0.019 0.000 0.917 274 S HN 2.279 nan 8.310 nan 0.000 0.492 275 G N 1.604 110.407 108.800 0.004 0.000 2.179 275 G HA2 -0.194 3.763 3.960 -0.004 0.000 0.220 275 G HA3 -0.194 3.763 3.960 -0.004 0.000 0.220 275 G C -0.002 174.885 174.900 -0.021 0.000 0.990 275 G CA -0.206 44.889 45.100 -0.008 0.000 0.646 275 G HN 0.638 nan 8.290 nan 0.000 0.517 276 I N 1.858 122.417 120.570 -0.019 0.000 2.696 276 I HA 0.491 4.658 4.170 -0.004 0.000 0.284 276 I C 0.815 176.858 176.117 -0.124 0.000 1.129 276 I CA 0.397 61.662 61.300 -0.058 0.000 1.410 276 I CB 0.827 38.809 38.000 -0.029 0.000 1.399 276 I HN 0.050 nan 8.210 nan 0.000 0.579 277 T N 7.005 121.463 114.554 -0.160 0.000 2.906 277 T HA 0.321 4.668 4.350 -0.004 0.000 0.295 277 T C -1.874 172.663 174.700 -0.272 0.000 1.061 277 T CA -0.966 61.028 62.100 -0.178 0.000 1.000 277 T CB 2.224 71.014 68.868 -0.130 0.000 1.103 277 T HN 0.265 nan 8.240 nan 0.000 0.486 278 P HA -0.129 nan 4.420 nan 0.000 0.217 278 P C 1.522 178.487 177.300 -0.559 0.000 1.151 278 P CA 1.391 64.125 63.100 -0.611 0.000 0.849 278 P CB -0.046 31.343 31.700 -0.518 0.000 0.787 279 T N -0.625 113.736 114.554 -0.322 0.000 2.708 279 T HA -0.164 4.184 4.350 -0.004 0.000 0.266 279 T C 1.359 175.952 174.700 -0.178 0.000 1.037 279 T CA 1.634 63.602 62.100 -0.220 0.000 1.146 279 T CB -1.144 67.641 68.868 -0.138 0.000 0.865 279 T HN 0.165 nan 8.240 nan 0.000 0.435 280 D N 1.313 121.619 120.400 -0.157 0.000 2.149 280 D HA -0.096 4.542 4.640 -0.004 0.000 0.194 280 D C 2.033 178.273 176.300 -0.101 0.000 1.001 280 D CA 1.043 54.980 54.000 -0.106 0.000 0.849 280 D CB -0.291 40.456 40.800 -0.089 0.000 0.939 280 D HN 0.365 nan 8.370 nan 0.000 0.449 281 L N 0.207 121.326 121.223 -0.173 0.000 2.240 281 L HA -0.044 4.293 4.340 -0.004 0.000 0.211 281 L C 2.391 179.215 176.870 -0.077 0.000 1.106 281 L CA 0.124 54.903 54.840 -0.103 0.000 0.793 281 L CB -0.123 41.873 42.059 -0.104 0.000 0.927 281 L HN 0.002 nan 8.230 nan 0.000 0.446 282 I N 0.706 121.170 120.570 -0.176 0.000 2.142 282 I HA -0.242 3.926 4.170 -0.004 0.000 0.240 282 I C 2.153 178.252 176.117 -0.030 0.000 1.078 282 I CA 1.397 62.645 61.300 -0.087 0.000 1.343 282 I CB -1.194 36.726 38.000 -0.133 0.000 1.046 282 I HN 0.350 nan 8.210 nan 0.000 0.405 283 N N 1.165 119.838 118.700 -0.046 0.000 2.205 283 N HA -0.190 4.548 4.740 -0.004 0.000 0.186 283 N C 1.743 177.253 175.510 -0.000 0.000 1.015 283 N CA 1.007 54.045 53.050 -0.021 0.000 0.862 283 N CB -0.385 38.084 38.487 -0.028 0.000 0.986 283 N HN 0.239 nan 8.380 nan 0.000 0.429 284 R N -0.287 120.218 120.500 0.008 0.000 2.320 284 R HA 0.199 4.537 4.340 -0.004 0.000 0.211 284 R C 0.917 177.243 176.300 0.044 0.000 0.931 284 R CA 0.394 56.513 56.100 0.031 0.000 1.071 284 R CB -0.314 30.015 30.300 0.049 0.000 1.025 284 R HN 0.262 nan 8.270 nan 0.000 0.495 285 G N -0.231 108.595 108.800 0.043 0.000 2.153 285 G HA2 -0.252 3.705 3.960 -0.004 0.000 0.252 285 G HA3 -0.252 3.705 3.960 -0.004 0.000 0.252 285 G C -0.125 174.820 174.900 0.074 0.000 0.994 285 G CA 0.293 45.425 45.100 0.052 0.000 0.698 285 G HN 0.170 nan 8.290 nan 0.000 0.521 286 V N 1.916 121.891 119.914 0.101 0.000 2.338 286 V HA 0.492 4.609 4.120 -0.004 0.000 0.255 286 V C 0.499 176.716 176.094 0.205 0.000 1.082 286 V CA 0.239 62.625 62.300 0.144 0.000 0.951 286 V CB -0.027 31.907 31.823 0.186 0.000 1.102 286 V HN 0.769 nan 8.190 nan 0.000 0.489 287 N N 2.433 121.215 118.700 0.137 0.000 3.479 287 N HA 0.319 5.057 4.740 -0.004 0.000 0.336 287 N C 0.499 176.042 175.510 0.056 0.000 1.623 287 N CA -0.501 52.633 53.050 0.140 0.000 0.759 287 N CB 0.945 39.516 38.487 0.140 0.000 2.016 287 N HN -0.042 nan 8.380 nan 0.000 0.637 288 S N -1.134 114.605 115.700 0.066 0.000 2.501 288 S HA 0.134 4.601 4.470 -0.004 0.000 0.220 288 S C 1.245 175.874 174.600 0.048 0.000 0.997 288 S CA 0.171 58.427 58.200 0.094 0.000 0.919 288 S CB -0.236 63.040 63.200 0.127 0.000 0.778 288 S HN 0.425 nan 8.310 nan 0.000 0.523 289 K N 1.283 121.704 120.400 0.035 0.000 2.001 289 K HA -0.041 4.277 4.320 -0.004 0.000 0.208 289 K C 0.591 177.180 176.600 -0.018 0.000 1.048 289 K CA 1.386 57.685 56.287 0.020 0.000 0.932 289 K CB 0.013 32.531 32.500 0.030 0.000 0.715 289 K HN 0.391 nan 8.250 nan 0.000 0.437 290 T N 0.329 114.870 114.554 -0.022 0.000 3.317 290 T HA 0.310 4.657 4.350 -0.004 0.000 0.361 290 T C -2.750 171.922 174.700 -0.047 0.000 1.499 290 T CA -2.081 59.998 62.100 -0.034 0.000 1.529 290 T CB 1.319 70.189 68.868 0.004 0.000 0.997 290 T HN -0.123 nan 8.240 nan 0.000 0.624 291 P HA 0.356 nan 4.420 nan 0.000 0.273 291 P C -2.764 174.539 177.300 0.005 0.000 1.250 291 P CA -1.550 61.462 63.100 -0.147 0.000 0.793 291 P CB 0.037 31.358 31.700 -0.633 0.000 1.011 292 P HA 0.183 nan 4.420 nan 0.000 0.288 292 P C -0.646 176.760 177.300 0.178 0.000 1.267 292 P CA -0.319 62.873 63.100 0.154 0.000 0.815 292 P CB 1.190 33.034 31.700 0.239 0.000 0.989 293 V N 0.866 120.829 119.914 0.081 0.000 3.126 293 V HA 0.807 4.925 4.120 -0.004 0.000 0.314 293 V C -1.247 174.888 176.094 0.068 0.000 1.138 293 V CA -1.258 61.045 62.300 0.005 0.000 1.034 293 V CB 1.777 33.459 31.823 -0.235 0.000 1.075 293 V HN 0.625 nan 8.190 nan 0.000 0.442 294 Y N -0.668 119.564 120.300 -0.113 0.000 2.477 294 Y HA 0.836 5.384 4.550 -0.004 0.000 0.347 294 Y C -0.546 175.271 175.900 -0.138 0.000 0.981 294 Y CA -1.649 56.365 58.100 -0.144 0.000 1.033 294 Y CB 1.592 39.974 38.460 -0.130 0.000 1.245 294 Y HN 0.487 nan 8.280 nan 0.000 0.455 295 V N 3.859 123.706 119.914 -0.113 0.000 2.441 295 V HA -0.063 4.055 4.120 -0.004 0.000 0.279 295 V C 0.831 176.892 176.094 -0.056 0.000 0.990 295 V CA 1.238 63.457 62.300 -0.136 0.000 1.116 295 V CB -0.274 31.407 31.823 -0.236 0.000 0.977 295 V HN 1.023 nan 8.190 nan 0.000 0.470 296 S N 3.250 118.849 115.700 -0.169 0.000 2.470 296 S HA 0.137 4.605 4.470 -0.004 0.000 0.222 296 S C 0.677 175.284 174.600 0.012 0.000 1.024 296 S CA -0.103 58.048 58.200 -0.081 0.000 0.931 296 S CB 0.189 63.224 63.200 -0.274 0.000 0.791 296 S HN 0.740 nan 8.310 nan 0.000 0.513 297 N N 0.407 119.101 118.700 -0.009 0.000 2.235 297 N HA 0.529 5.267 4.740 -0.004 0.000 0.293 297 N C -2.061 173.463 175.510 0.024 0.000 1.083 297 N CA -0.354 52.708 53.050 0.019 0.000 0.801 297 N CB 2.826 41.310 38.487 -0.006 0.000 1.559 297 N HN -0.047 nan 8.380 nan 0.000 0.472 298 V N 1.375 121.308 119.914 0.031 0.000 2.482 298 V HA 0.301 4.418 4.120 -0.004 0.000 0.295 298 V C -0.144 175.863 176.094 -0.144 0.000 1.026 298 V CA -0.583 61.669 62.300 -0.080 0.000 0.856 298 V CB 1.625 33.358 31.823 -0.150 0.000 1.001 298 V HN 0.576 nan 8.190 nan 0.000 0.424 299 S N 3.906 119.475 115.700 -0.218 0.000 2.525 299 S HA 0.721 5.189 4.470 -0.004 0.000 0.278 299 S C -1.003 173.340 174.600 -0.428 0.000 1.234 299 S CA -0.254 57.828 58.200 -0.196 0.000 1.058 299 S CB 0.562 63.671 63.200 -0.151 0.000 0.983 299 S HN 0.519 nan 8.310 nan 0.000 0.495 300 Y N 0.993 121.033 120.300 -0.433 0.000 2.409 300 Y HA 0.766 5.314 4.550 -0.004 0.000 0.339 300 Y C 0.942 176.412 175.900 -0.717 0.000 1.033 300 Y CA -0.101 57.633 58.100 -0.610 0.000 1.094 300 Y CB 1.921 39.771 38.460 -1.016 0.000 1.210 300 Y HN 0.884 nan 8.280 nan 0.000 0.456 301 G N 1.521 110.051 108.800 -0.450 0.000 2.564 301 G HA2 0.263 4.220 3.960 -0.004 0.000 0.139 301 G HA3 0.263 4.220 3.960 -0.004 0.000 0.139 301 G C -1.611 173.040 174.900 -0.414 0.000 1.147 301 G CA -1.105 43.559 45.100 -0.725 0.000 1.031 301 G HN 0.406 nan 8.290 nan 0.000 0.482 302 R N 0.049 120.283 120.500 -0.444 0.000 2.575 302 R HA 0.728 5.066 4.340 -0.004 0.000 0.293 302 R C -0.802 175.408 176.300 -0.151 0.000 0.983 302 R CA -0.113 55.876 56.100 -0.186 0.000 0.887 302 R CB 1.990 32.243 30.300 -0.078 0.000 1.184 302 R HN 1.010 nan 8.270 nan 0.000 0.445 303 A N 3.915 126.681 122.820 -0.090 0.000 2.469 303 A HA 0.822 5.139 4.320 -0.004 0.000 0.299 303 A C -0.776 176.781 177.584 -0.046 0.000 1.098 303 A CA -0.872 51.118 52.037 -0.079 0.000 0.737 303 A CB 1.811 20.737 19.000 -0.123 0.000 1.312 303 A HN 0.740 nan 8.150 nan 0.000 0.414 304 M N -0.030 119.544 119.600 -0.043 0.000 2.531 304 M HA 0.713 5.191 4.480 -0.004 0.000 0.286 304 M C -2.104 174.141 176.300 -0.092 0.000 1.232 304 M CA -0.540 54.761 55.300 0.003 0.000 0.877 304 M CB 1.788 34.415 32.600 0.045 0.000 1.726 304 M HN 0.550 nan 8.290 nan 0.000 0.463 305 Y N 0.521 120.864 120.300 0.073 0.000 2.377 305 Y HA 0.739 5.286 4.550 -0.004 0.000 0.339 305 Y C -0.503 175.444 175.900 0.079 0.000 1.011 305 Y CA -0.657 57.470 58.100 0.045 0.000 1.093 305 Y CB 2.310 40.791 38.460 0.035 0.000 1.201 305 Y HN 0.502 nan 8.280 nan 0.000 0.455 306 V N 3.605 123.672 119.914 0.254 0.000 2.709 306 V HA 0.425 4.543 4.120 -0.004 0.000 0.308 306 V C -0.801 175.395 176.094 0.170 0.000 1.062 306 V CA -1.416 60.976 62.300 0.153 0.000 0.901 306 V CB 2.041 33.973 31.823 0.183 0.000 1.003 306 V HN 0.647 nan 8.190 nan 0.000 0.425 307 K N 3.259 123.680 120.400 0.035 0.000 2.221 307 K HA 0.683 5.000 4.320 -0.004 0.000 0.258 307 K C -1.841 174.759 176.600 -0.000 0.000 0.944 307 K CA -0.454 55.915 56.287 0.136 0.000 0.823 307 K CB 1.284 33.834 32.500 0.082 0.000 1.113 307 K HN 0.433 nan 8.250 nan 0.000 0.431 308 F N 2.173 122.220 119.950 0.161 0.000 2.436 308 F HA 0.334 4.859 4.527 -0.004 0.000 0.340 308 F C -0.010 175.875 175.800 0.143 0.000 1.113 308 F CA -0.650 57.438 58.000 0.145 0.000 1.022 308 F CB 1.823 40.918 39.000 0.159 0.000 1.128 308 F HN 0.432 nan 8.300 nan 0.000 0.466 309 E N 2.378 122.713 120.200 0.226 0.000 2.331 309 E HA 0.267 4.615 4.350 -0.004 0.000 0.243 309 E C -0.951 175.734 176.600 0.142 0.000 0.925 309 E CA -0.550 55.948 56.400 0.163 0.000 0.760 309 E CB 1.395 31.145 29.700 0.082 0.000 1.254 309 E HN 0.573 nan 8.360 nan 0.000 0.419 310 T N -0.319 114.334 114.554 0.165 0.000 2.922 310 T HA 0.172 4.520 4.350 -0.004 0.000 0.285 310 T C 1.372 176.132 174.700 0.100 0.000 1.005 310 T CA -0.684 61.488 62.100 0.120 0.000 1.061 310 T CB 1.401 70.338 68.868 0.115 0.000 1.007 310 T HN 0.345 nan 8.240 nan 0.000 0.502 311 T N -1.924 112.676 114.554 0.077 0.000 3.044 311 T HA 0.145 4.492 4.350 -0.004 0.000 0.250 311 T C 1.260 175.999 174.700 0.065 0.000 1.081 311 T CA -0.043 62.097 62.100 0.067 0.000 1.040 311 T CB -0.097 68.803 68.868 0.054 0.000 0.962 311 T HN 0.703 nan 8.240 nan 0.000 0.506 312 S N 1.628 117.367 115.700 0.065 0.000 2.576 312 S HA 0.116 4.584 4.470 -0.004 0.000 0.272 312 S C 0.420 175.055 174.600 0.059 0.000 1.352 312 S CA -0.416 57.817 58.200 0.056 0.000 1.021 312 S CB 0.484 63.715 63.200 0.051 0.000 0.887 312 S HN 0.473 nan 8.310 nan 0.000 0.542 313 K N 1.894 122.318 120.400 0.040 0.000 2.593 313 K HA 0.201 4.519 4.320 -0.004 0.000 0.208 313 K C 0.321 176.932 176.600 0.019 0.000 1.051 313 K CA -0.240 56.065 56.287 0.029 0.000 1.111 313 K CB 0.494 32.994 32.500 0.001 0.000 0.849 313 K HN 0.513 nan 8.250 nan 0.000 0.479 314 S N 0.056 115.778 115.700 0.036 0.000 2.600 314 S HA 0.045 4.513 4.470 -0.004 0.000 0.265 314 S C 1.249 175.876 174.600 0.045 0.000 1.325 314 S CA -0.077 58.143 58.200 0.033 0.000 1.002 314 S CB 1.047 64.271 63.200 0.040 0.000 0.921 314 S HN 0.213 nan 8.310 nan 0.000 0.554 315 T N 2.613 117.192 114.554 0.043 0.000 2.770 315 T HA 0.054 4.401 4.350 -0.004 0.000 0.258 315 T C 1.115 175.853 174.700 0.064 0.000 1.039 315 T CA 1.124 63.258 62.100 0.056 0.000 1.143 315 T CB -0.183 68.716 68.868 0.052 0.000 0.866 315 T HN 0.662 nan 8.240 nan 0.000 0.428 316 K N 1.498 121.929 120.400 0.052 0.000 2.437 316 K HA 0.217 4.534 4.320 -0.004 0.000 0.198 316 K C 1.684 178.224 176.600 -0.100 0.000 1.024 316 K CA -0.095 56.208 56.287 0.028 0.000 1.148 316 K CB 0.151 32.730 32.500 0.132 0.000 0.860 316 K HN 0.140 nan 8.250 nan 0.000 0.515 317 V N 1.185 121.030 119.914 -0.114 0.000 2.317 317 V HA -0.350 3.767 4.120 -0.004 0.000 0.251 317 V C 2.553 178.302 176.094 -0.574 0.000 1.065 317 V CA 2.129 64.246 62.300 -0.304 0.000 1.049 317 V CB -0.652 30.990 31.823 -0.302 0.000 0.651 317 V HN 0.399 nan 8.190 nan 0.000 0.450 318 Q N 1.274 120.781 119.800 -0.489 0.000 2.020 318 Q HA -0.151 4.186 4.340 -0.004 0.000 0.202 318 Q C 2.158 177.958 176.000 -0.333 0.000 0.982 318 Q CA 2.525 58.066 55.803 -0.437 0.000 0.838 318 Q CB -0.833 27.914 28.738 0.014 0.000 0.899 318 Q HN 0.558 nan 8.270 nan 0.000 0.423 319 A N 0.300 122.957 122.820 -0.271 0.000 2.019 319 A HA -0.016 4.301 4.320 -0.004 0.000 0.219 319 A C 2.258 179.413 177.584 -0.714 0.000 1.164 319 A CA 1.848 53.684 52.037 -0.335 0.000 0.644 319 A CB -1.081 17.803 19.000 -0.193 0.000 0.805 319 A HN 0.566 nan 8.150 nan 0.000 0.449 320 A N 0.120 122.459 122.820 -0.802 0.000 1.873 320 A HA -0.037 4.280 4.320 -0.004 0.000 0.215 320 A C 2.097 179.404 177.584 -0.462 0.000 1.186 320 A CA 1.445 52.978 52.037 -0.839 0.000 0.616 320 A CB -0.548 18.167 19.000 -0.476 0.000 0.823 320 A HN 0.487 nan 8.150 nan 0.000 0.442 321 I N -0.107 120.212 120.570 -0.418 0.000 2.202 321 I HA -0.224 3.944 4.170 -0.004 0.000 0.242 321 I C 1.821 177.813 176.117 -0.207 0.000 1.091 321 I CA 1.395 62.508 61.300 -0.312 0.000 1.368 321 I CB -0.570 37.072 38.000 -0.596 0.000 1.058 321 I HN 0.214 nan 8.210 nan 0.000 0.410 322 D N 1.272 121.547 120.400 -0.208 0.000 2.158 322 D HA -0.192 4.446 4.640 -0.004 0.000 0.197 322 D C 2.240 178.441 176.300 -0.165 0.000 0.995 322 D CA 1.643 55.559 54.000 -0.140 0.000 0.846 322 D CB -0.152 40.606 40.800 -0.070 0.000 0.941 322 D HN 0.381 nan 8.370 nan 0.000 0.456 323 A N 0.369 123.075 122.820 -0.190 0.000 1.933 323 A HA -0.121 4.196 4.320 -0.004 0.000 0.218 323 A C 2.523 180.080 177.584 -0.046 0.000 1.175 323 A CA 1.131 53.119 52.037 -0.081 0.000 0.628 323 A CB -0.603 18.372 19.000 -0.042 0.000 0.814 323 A HN 0.145 nan 8.150 nan 0.000 0.444 324 V N -0.322 119.552 119.914 -0.066 0.000 2.229 324 V HA -0.245 3.872 4.120 -0.004 0.000 0.243 324 V C 2.556 178.620 176.094 -0.050 0.000 1.042 324 V CA 1.990 64.275 62.300 -0.026 0.000 1.000 324 V CB -1.089 30.738 31.823 0.007 0.000 0.637 324 V HN 0.360 nan 8.190 nan 0.000 0.446 325 V N 1.202 121.058 119.914 -0.098 0.000 2.236 325 V HA -0.310 3.808 4.120 -0.004 0.000 0.255 325 V C 1.712 177.732 176.094 -0.123 0.000 1.068 325 V CA 2.549 64.758 62.300 -0.152 0.000 1.044 325 V CB -1.102 30.436 31.823 -0.474 0.000 0.653 325 V HN 0.814 nan 8.190 nan 0.000 0.448 326 K N 0.974 121.297 120.400 -0.130 0.000 2.737 326 K HA 0.417 4.735 4.320 -0.004 0.000 0.251 326 K C 1.066 177.652 176.600 -0.023 0.000 1.280 326 K CA 0.611 56.856 56.287 -0.070 0.000 1.219 326 K CB -0.249 32.215 32.500 -0.060 0.000 1.587 326 K HN 0.452 nan 8.250 nan 0.000 0.279 327 G N 0.895 109.686 108.800 -0.015 0.000 2.322 327 G HA2 -0.437 3.520 3.960 -0.004 0.000 0.264 327 G HA3 -0.437 3.520 3.960 -0.004 0.000 0.264 327 G C 0.687 175.593 174.900 0.011 0.000 0.992 327 G CA 0.217 45.318 45.100 0.002 0.000 0.624 327 G HN 0.794 nan 8.290 nan 0.000 0.543 328 A N 1.349 124.179 122.820 0.016 0.000 3.033 328 A HA 0.536 4.853 4.320 -0.004 0.000 0.250 328 A C 1.724 179.328 177.584 0.033 0.000 1.633 328 A CA 1.308 53.364 52.037 0.032 0.000 1.290 328 A CB -0.581 18.454 19.000 0.058 0.000 1.048 328 A HN 0.903 nan 8.150 nan 0.000 0.648 329 K N 0.274 120.686 120.400 0.021 0.000 1.977 329 K HA -0.188 4.129 4.320 -0.004 0.000 0.231 329 K C 0.122 176.738 176.600 0.026 0.000 1.040 329 K CA 1.314 57.611 56.287 0.018 0.000 1.029 329 K CB -0.754 31.753 32.500 0.012 0.000 0.737 329 K HN 0.442 nan 8.250 nan 0.000 0.446 330 L N 2.085 123.322 121.223 0.024 0.000 2.353 330 L HA 0.310 4.647 4.340 -0.004 0.000 0.269 330 L C -0.050 176.838 176.870 0.030 0.000 1.085 330 L CA -0.833 54.023 54.840 0.027 0.000 0.938 330 L CB 0.775 42.845 42.059 0.018 0.000 1.312 330 L HN 0.181 nan 8.230 nan 0.000 0.429 331 K N 2.709 123.137 120.400 0.047 0.000 2.395 331 K HA 0.268 4.586 4.320 -0.004 0.000 0.283 331 K C 0.389 177.000 176.600 0.019 0.000 1.068 331 K CA 0.089 56.400 56.287 0.040 0.000 1.039 331 K CB 1.032 33.582 32.500 0.084 0.000 0.924 331 K HN 0.670 nan 8.250 nan 0.000 0.468 332 A N 3.694 126.516 122.820 0.002 0.000 2.398 332 A HA 0.553 4.870 4.320 -0.004 0.000 0.264 332 A C 1.179 178.753 177.584 -0.018 0.000 1.564 332 A CA 0.699 52.733 52.037 -0.004 0.000 0.828 332 A CB -0.782 18.214 19.000 -0.005 0.000 1.444 332 A HN 0.939 nan 8.150 nan 0.000 0.565 333 G N -2.232 106.557 108.800 -0.019 0.000 2.601 333 G HA2 -0.041 3.916 3.960 -0.004 0.000 0.306 333 G HA3 -0.041 3.916 3.960 -0.004 0.000 0.306 333 G C 0.311 175.198 174.900 -0.022 0.000 1.172 333 G CA 1.106 46.189 45.100 -0.027 0.000 0.966 333 G HN 2.095 nan 8.290 nan 0.000 0.542 334 T N 0.614 115.148 114.554 -0.034 0.000 4.124 334 T HA 0.514 4.862 4.350 -0.004 0.000 0.292 334 T C -0.128 174.553 174.700 -0.032 0.000 0.676 334 T CA 0.916 63.005 62.100 -0.019 0.000 0.903 334 T CB 0.310 69.172 68.868 -0.010 0.000 1.257 334 T HN 1.192 nan 8.240 nan 0.000 0.466 335 E N 1.123 121.311 120.200 -0.020 0.000 2.621 335 E HA 0.163 4.510 4.350 -0.004 0.000 0.286 335 E C 0.909 177.590 176.600 0.135 0.000 1.101 335 E CA -0.546 55.851 56.400 -0.005 0.000 2.100 335 E CB 0.014 29.633 29.700 -0.135 0.000 2.411 335 E HN 0.422 nan 8.360 nan 0.000 1.091 336 Y N 1.687 121.983 120.300 -0.008 0.000 2.274 336 Y HA -0.064 4.483 4.550 -0.004 0.000 0.290 336 Y C 2.360 178.255 175.900 -0.008 0.000 1.145 336 Y CA 1.207 59.299 58.100 -0.014 0.000 1.203 336 Y CB 0.114 38.564 38.460 -0.017 0.000 0.984 336 Y HN 0.222 nan 8.280 nan 0.000 0.533 337 E N 0.877 121.169 120.200 0.154 0.000 2.012 337 E HA -0.223 4.125 4.350 -0.004 0.000 0.197 337 E C 0.946 177.588 176.600 0.069 0.000 1.007 337 E CA 1.313 57.765 56.400 0.087 0.000 0.816 337 E CB -0.131 29.600 29.700 0.050 0.000 0.762 337 E HN 0.374 nan 8.360 nan 0.000 0.451 338 N N -0.043 118.693 118.700 0.061 0.000 2.471 338 N HA 0.047 4.785 4.740 -0.004 0.000 0.205 338 N C 0.726 176.266 175.510 0.050 0.000 1.251 338 N CA 0.425 53.504 53.050 0.047 0.000 0.843 338 N CB 0.213 38.722 38.487 0.036 0.000 1.044 338 N HN 0.274 nan 8.380 nan 0.000 0.461 339 I N -1.218 119.386 120.570 0.057 0.000 3.739 339 I HA 0.042 4.210 4.170 -0.004 0.000 0.272 339 I C 1.316 177.455 176.117 0.038 0.000 1.167 339 I CA 0.116 61.443 61.300 0.044 0.000 1.386 339 I CB 0.280 38.302 38.000 0.037 0.000 1.490 339 I HN -0.022 nan 8.210 nan 0.000 0.452 340 L N 1.082 122.328 121.223 0.038 0.000 2.275 340 L HA -0.114 4.224 4.340 -0.004 0.000 0.215 340 L C 2.266 179.165 176.870 0.049 0.000 1.119 340 L CA 1.074 55.942 54.840 0.046 0.000 0.790 340 L CB -0.546 41.539 42.059 0.044 0.000 0.919 340 L HN 0.161 nan 8.230 nan 0.000 0.443 341 K N 0.965 121.391 120.400 0.043 0.000 2.113 341 K HA -0.177 4.140 4.320 -0.004 0.000 0.208 341 K C 0.996 177.617 176.600 0.035 0.000 1.047 341 K CA 1.736 58.044 56.287 0.036 0.000 0.928 341 K CB -0.300 32.220 32.500 0.033 0.000 0.716 341 K HN 0.599 nan 8.250 nan 0.000 0.446 342 N N 0.128 118.852 118.700 0.040 0.000 2.635 342 N HA 0.046 4.784 4.740 -0.004 0.000 0.307 342 N C -1.134 174.407 175.510 0.051 0.000 1.433 342 N CA -0.312 52.762 53.050 0.040 0.000 0.973 342 N CB 0.886 39.396 38.487 0.038 0.000 1.304 342 N HN -0.227 nan 8.380 nan 0.000 0.507 343 T N 0.755 115.343 114.554 0.058 0.000 2.779 343 T HA 0.233 4.581 4.350 -0.004 0.000 0.280 343 T C -0.314 174.417 174.700 0.051 0.000 0.987 343 T CA -0.632 61.517 62.100 0.082 0.000 0.966 343 T CB 1.659 70.605 68.868 0.130 0.000 0.933 343 T HN 0.098 nan 8.240 nan 0.000 0.442 344 K N 3.846 124.274 120.400 0.046 0.000 2.250 344 K HA 0.319 4.637 4.320 -0.004 0.000 0.280 344 K C -0.382 176.194 176.600 -0.041 0.000 1.098 344 K CA -0.566 55.724 56.287 0.005 0.000 0.916 344 K CB 0.620 33.127 32.500 0.012 0.000 1.209 344 K HN 0.434 nan 8.250 nan 0.000 0.461 345 I N 3.014 123.526 120.570 -0.097 0.000 2.371 345 I HA 0.133 4.300 4.170 -0.004 0.000 0.290 345 I C 0.265 176.294 176.117 -0.146 0.000 1.028 345 I CA -0.024 61.151 61.300 -0.209 0.000 1.345 345 I CB 1.147 39.002 38.000 -0.242 0.000 1.407 345 I HN 0.355 nan 8.210 nan 0.000 0.501 346 T N 6.004 120.466 114.554 -0.154 0.000 2.881 346 T HA 0.725 5.073 4.350 -0.004 0.000 0.291 346 T C -0.348 174.305 174.700 -0.078 0.000 0.990 346 T CA -0.625 61.421 62.100 -0.089 0.000 0.976 346 T CB 1.748 70.582 68.868 -0.057 0.000 0.970 346 T HN 0.676 nan 8.240 nan 0.000 0.438 347 A N 2.876 125.663 122.820 -0.054 0.000 2.374 347 A HA 0.784 5.102 4.320 -0.004 0.000 0.305 347 A C -0.618 176.969 177.584 0.006 0.000 1.053 347 A CA -0.692 51.334 52.037 -0.018 0.000 0.726 347 A CB 1.215 20.187 19.000 -0.047 0.000 1.229 347 A HN 0.669 nan 8.150 nan 0.000 0.431 348 V N 3.181 123.124 119.914 0.048 0.000 2.427 348 V HA 0.566 4.683 4.120 -0.004 0.000 0.286 348 V C 0.407 176.546 176.094 0.075 0.000 1.034 348 V CA -0.339 61.993 62.300 0.052 0.000 0.893 348 V CB 1.129 32.988 31.823 0.060 0.000 0.982 348 V HN 1.005 nan 8.190 nan 0.000 0.452 349 V N 3.685 123.626 119.914 0.046 0.000 3.019 349 V HA 0.837 4.954 4.120 -0.004 0.000 0.317 349 V C -0.801 175.319 176.094 0.044 0.000 1.094 349 V CA -0.954 61.370 62.300 0.039 0.000 1.000 349 V CB 2.039 33.872 31.823 0.017 0.000 1.060 349 V HN 0.662 nan 8.190 nan 0.000 0.443 350 L N 2.276 123.518 121.223 0.032 0.000 2.562 350 L HA 0.761 5.098 4.340 -0.004 0.000 0.266 350 L C 0.633 177.509 176.870 0.010 0.000 0.949 350 L CA 0.134 54.992 54.840 0.030 0.000 0.879 350 L CB 1.541 43.628 42.059 0.047 0.000 1.278 350 L HN 1.198 nan 8.230 nan 0.000 0.404 351 G N 1.682 110.496 108.800 0.024 0.000 2.493 351 G HA2 -0.243 3.714 3.960 -0.004 0.000 0.206 351 G HA3 -0.243 3.714 3.960 -0.004 0.000 0.206 351 G C 0.853 175.799 174.900 0.076 0.000 1.109 351 G CA 0.375 45.496 45.100 0.034 0.000 0.689 351 G HN 0.931 nan 8.290 nan 0.000 0.516 352 G N 1.187 110.030 108.800 0.071 0.000 2.672 352 G HA2 -0.071 3.887 3.960 -0.004 0.000 0.218 352 G HA3 -0.071 3.887 3.960 -0.004 0.000 0.218 352 G C 0.778 175.733 174.900 0.091 0.000 1.238 352 G CA 1.704 46.858 45.100 0.089 0.000 0.791 352 G HN 0.734 nan 8.290 nan 0.000 0.606 353 N N 0.099 118.840 118.700 0.067 0.000 2.815 353 N HA 0.423 5.161 4.740 -0.004 0.000 0.315 353 N C -3.103 172.442 175.510 0.059 0.000 1.320 353 N CA -1.248 51.840 53.050 0.063 0.000 0.846 353 N CB 1.268 39.783 38.487 0.046 0.000 1.344 353 N HN -0.061 nan 8.380 nan 0.000 0.593 354 P HA 0.308 nan 4.420 nan 0.000 0.295 354 P C -0.253 177.065 177.300 0.031 0.000 1.354 354 P CA -0.102 63.023 63.100 0.043 0.000 0.814 354 P CB 0.514 32.240 31.700 0.044 0.000 0.935 355 G N 3.090 111.907 108.800 0.027 0.000 2.797 355 G HA2 -0.090 3.868 3.960 -0.004 0.000 0.192 355 G HA3 -0.090 3.868 3.960 -0.004 0.000 0.192 355 G C 0.265 175.175 174.900 0.017 0.000 1.101 355 G CA 0.014 45.126 45.100 0.019 0.000 0.930 355 G HN 0.579 nan 8.290 nan 0.000 0.512 356 E N -1.172 119.040 120.200 0.019 0.000 2.568 356 E HA 0.327 4.674 4.350 -0.004 0.000 0.220 356 E C 1.868 178.477 176.600 0.016 0.000 0.869 356 E CA 0.968 57.378 56.400 0.018 0.000 1.268 356 E CB -0.413 29.302 29.700 0.025 0.000 1.252 356 E HN 0.983 nan 8.360 nan 0.000 0.606 357 A N 1.942 124.772 122.820 0.017 0.000 2.131 357 A HA -0.153 4.164 4.320 -0.004 0.000 0.220 357 A C 2.311 179.894 177.584 -0.003 0.000 1.158 357 A CA 1.898 53.943 52.037 0.013 0.000 0.665 357 A CB -0.604 18.402 19.000 0.011 0.000 0.795 357 A HN 0.499 nan 8.150 nan 0.000 0.460 358 S N -0.102 115.597 115.700 -0.002 0.000 2.341 358 S HA -0.021 4.446 4.470 -0.004 0.000 0.204 358 S C 0.942 175.537 174.600 -0.008 0.000 1.038 358 S CA 0.644 58.839 58.200 -0.008 0.000 1.013 358 S CB -0.540 62.658 63.200 -0.005 0.000 0.994 358 S HN 0.233 nan 8.310 nan 0.000 0.430 359 K N 2.749 123.148 120.400 -0.003 0.000 2.258 359 K HA 0.191 4.508 4.320 -0.004 0.000 0.266 359 K C -1.033 175.563 176.600 -0.006 0.000 1.204 359 K CA 0.108 56.392 56.287 -0.004 0.000 1.206 359 K CB -0.946 31.554 32.500 0.000 0.000 0.854 359 K HN 0.280 nan 8.250 nan 0.000 0.453 360 V N 5.437 125.343 119.914 -0.013 0.000 2.686 360 V HA 0.180 4.298 4.120 -0.004 0.000 0.295 360 V C 0.559 176.641 176.094 -0.020 0.000 1.055 360 V CA -0.493 61.796 62.300 -0.017 0.000 1.050 360 V CB 0.904 32.712 31.823 -0.024 0.000 0.984 360 V HN 0.489 nan 8.190 nan 0.000 0.482 361 I N 3.451 124.006 120.570 -0.025 0.000 2.433 361 I HA 0.498 4.665 4.170 -0.004 0.000 0.292 361 I C 0.208 176.299 176.117 -0.043 0.000 1.001 361 I CA -0.017 61.264 61.300 -0.032 0.000 1.119 361 I CB 1.900 39.878 38.000 -0.035 0.000 1.289 361 I HN 0.642 nan 8.210 nan 0.000 0.438 362 T N 3.873 118.403 114.554 -0.040 0.000 2.887 362 T HA 0.902 5.249 4.350 -0.004 0.000 0.288 362 T C 0.173 174.847 174.700 -0.043 0.000 1.021 362 T CA -0.623 61.451 62.100 -0.043 0.000 1.000 362 T CB 2.490 71.338 68.868 -0.033 0.000 1.034 362 T HN 0.984 nan 8.240 nan 0.000 0.467 363 G N 1.855 110.626 108.800 -0.048 0.000 2.360 363 G HA2 0.335 4.293 3.960 -0.004 0.000 0.276 363 G HA3 0.335 4.293 3.960 -0.004 0.000 0.276 363 G C -1.668 173.206 174.900 -0.043 0.000 1.256 363 G CA -0.632 44.444 45.100 -0.041 0.000 0.890 363 G HN 0.584 nan 8.290 nan 0.000 0.486 364 N N -1.196 117.483 118.700 -0.035 0.000 2.813 364 N HA 0.409 5.146 4.740 -0.004 0.000 0.320 364 N C 1.460 176.953 175.510 -0.030 0.000 1.315 364 N CA -0.474 52.562 53.050 -0.023 0.000 0.871 364 N CB 1.684 40.168 38.487 -0.005 0.000 1.241 364 N HN 0.464 nan 8.380 nan 0.000 0.602 365 I N 1.430 122.000 120.570 -0.000 0.000 2.236 365 I HA -0.279 3.888 4.170 -0.004 0.000 0.249 365 I C 1.277 177.392 176.117 -0.003 0.000 1.102 365 I CA 1.816 63.127 61.300 0.018 0.000 1.365 365 I CB -0.165 37.865 38.000 0.050 0.000 1.051 365 I HN 0.399 nan 8.210 nan 0.000 0.420 366 D N -0.353 120.042 120.400 -0.009 0.000 2.144 366 D HA -0.117 4.521 4.640 -0.004 0.000 0.200 366 D C 2.163 178.443 176.300 -0.033 0.000 0.978 366 D CA 1.763 55.754 54.000 -0.016 0.000 0.833 366 D CB -0.273 40.521 40.800 -0.010 0.000 0.961 366 D HN 0.369 nan 8.370 nan 0.000 0.470 367 T N 1.313 115.842 114.554 -0.042 0.000 2.881 367 T HA -0.136 4.212 4.350 -0.004 0.000 0.270 367 T C 1.871 176.522 174.700 -0.081 0.000 1.068 367 T CA 0.398 62.466 62.100 -0.055 0.000 1.131 367 T CB -0.121 68.714 68.868 -0.055 0.000 0.871 367 T HN 0.052 nan 8.240 nan 0.000 0.479 368 L N 1.278 122.443 121.223 -0.097 0.000 1.961 368 L HA 0.059 4.396 4.340 -0.004 0.000 0.209 368 L C 2.296 179.086 176.870 -0.133 0.000 1.075 368 L CA 1.817 56.573 54.840 -0.140 0.000 0.749 368 L CB -0.500 41.481 42.059 -0.130 0.000 0.890 368 L HN -0.047 nan 8.230 nan 0.000 0.433 369 K N -0.426 119.923 120.400 -0.086 0.000 2.242 369 K HA -0.241 4.076 4.320 -0.004 0.000 0.206 369 K C 1.719 178.279 176.600 -0.067 0.000 1.045 369 K CA 1.734 57.978 56.287 -0.071 0.000 0.930 369 K CB -0.281 32.198 32.500 -0.035 0.000 0.726 369 K HN 0.512 nan 8.250 nan 0.000 0.462 370 D N 0.412 120.775 120.400 -0.061 0.000 2.183 370 D HA -0.037 4.600 4.640 -0.004 0.000 0.205 370 D C 1.933 178.200 176.300 -0.055 0.000 0.962 370 D CA 0.622 54.595 54.000 -0.046 0.000 0.849 370 D CB 0.043 40.822 40.800 -0.035 0.000 0.978 370 D HN 0.116 nan 8.370 nan 0.000 0.488 371 L N 0.688 121.861 121.223 -0.083 0.000 2.083 371 L HA -0.125 4.213 4.340 -0.004 0.000 0.209 371 L C 2.457 179.257 176.870 -0.117 0.000 1.083 371 L CA 0.691 55.473 54.840 -0.097 0.000 0.752 371 L CB -0.109 41.873 42.059 -0.130 0.000 0.899 371 L HN 0.026 nan 8.230 nan 0.000 0.433 372 I N -1.111 119.362 120.570 -0.163 0.000 2.286 372 I HA -0.255 3.913 4.170 -0.004 0.000 0.245 372 I C 2.613 178.697 176.117 -0.056 0.000 1.104 372 I CA 0.993 62.196 61.300 -0.161 0.000 1.397 372 I CB -0.301 37.576 38.000 -0.205 0.000 1.072 372 I HN 0.370 nan 8.210 nan 0.000 0.417 373 Q N 1.354 121.131 119.800 -0.039 0.000 2.230 373 Q HA -0.227 4.110 4.340 -0.004 0.000 0.202 373 Q C 2.031 178.042 176.000 0.019 0.000 0.963 373 Q CA 1.362 57.163 55.803 -0.003 0.000 0.866 373 Q CB 0.081 28.815 28.738 -0.007 0.000 0.931 373 Q HN 0.234 nan 8.270 nan 0.000 0.452 374 K N -0.196 120.210 120.400 0.012 0.000 2.097 374 K HA -0.055 4.262 4.320 -0.004 0.000 0.205 374 K C 1.645 178.292 176.600 0.077 0.000 1.050 374 K CA 1.700 58.007 56.287 0.032 0.000 0.938 374 K CB -0.704 31.807 32.500 0.018 0.000 0.718 374 K HN 0.215 nan 8.250 nan 0.000 0.442 375 G N -0.513 108.342 108.800 0.092 0.000 3.042 375 G HA2 -0.057 3.901 3.960 -0.004 0.000 0.212 375 G HA3 -0.057 3.901 3.960 -0.004 0.000 0.212 375 G C 1.169 176.226 174.900 0.262 0.000 1.166 375 G CA 0.424 45.644 45.100 0.199 0.000 0.767 375 G HN 0.420 nan 8.290 nan 0.000 0.546 376 S N 0.162 115.955 115.700 0.155 0.000 2.447 376 S HA 0.032 4.499 4.470 -0.004 0.000 0.233 376 S C 0.838 175.546 174.600 0.179 0.000 1.006 376 S CA 0.222 58.513 58.200 0.153 0.000 0.957 376 S CB 0.049 63.299 63.200 0.082 0.000 0.773 376 S HN 0.239 nan 8.310 nan 0.000 0.507 377 N N 0.218 118.994 118.700 0.127 0.000 2.265 377 N HA 0.373 5.110 4.740 -0.004 0.000 0.300 377 N C -1.866 173.543 175.510 -0.169 0.000 1.148 377 N CA -0.613 52.457 53.050 0.033 0.000 0.772 377 N CB 1.260 39.768 38.487 0.036 0.000 1.434 377 N HN 0.183 nan 8.380 nan 0.000 0.481 378 F N 2.406 122.011 119.950 -0.575 0.000 2.444 378 F HA 0.090 4.614 4.527 -0.004 0.000 0.360 378 F C 1.822 177.475 175.800 -0.244 0.000 1.106 378 F CA -0.905 56.604 58.000 -0.819 0.000 1.170 378 F CB 0.137 38.736 39.000 -0.670 0.000 1.113 378 F HN 0.518 nan 8.300 nan 0.000 0.521 379 S N 5.346 120.911 115.700 -0.226 0.000 2.399 379 S HA 0.001 4.468 4.470 -0.004 0.000 0.231 379 S C 1.442 175.801 174.600 -0.402 0.000 1.022 379 S CA 0.667 58.739 58.200 -0.214 0.000 0.983 379 S CB -0.688 62.474 63.200 -0.064 0.000 0.803 379 S HN 1.865 nan 8.310 nan 0.000 0.480 380 A N -0.415 121.859 122.820 -0.911 0.000 2.969 380 A HA -0.167 4.151 4.320 -0.004 0.000 0.252 380 A C 1.327 178.734 177.584 -0.294 0.000 1.377 380 A CA 1.012 52.559 52.037 -0.818 0.000 0.859 380 A CB -2.269 16.464 19.000 -0.446 0.000 1.077 380 A HN 0.519 nan 8.150 nan 0.000 0.671 381 Q N -0.237 119.459 119.800 -0.173 0.000 2.187 381 Q HA 0.134 4.472 4.340 -0.004 0.000 0.199 381 Q C 1.157 177.169 176.000 0.021 0.000 0.957 381 Q CA 1.653 57.428 55.803 -0.046 0.000 0.857 381 Q CB -0.063 28.673 28.738 -0.003 0.000 0.929 381 Q HN 1.732 nan 8.270 nan 0.000 0.453 382 S N -1.514 114.239 115.700 0.087 0.000 2.595 382 S HA 0.515 4.982 4.470 -0.004 0.000 0.270 382 S C -3.067 171.729 174.600 0.326 0.000 1.145 382 S CA -1.411 56.889 58.200 0.166 0.000 0.825 382 S CB 1.353 64.635 63.200 0.137 0.000 1.107 382 S HN -0.203 nan 8.310 nan 0.000 0.461 383 P HA 0.414 nan 4.420 nan 0.000 0.265 383 P C -0.239 177.314 177.300 0.420 0.000 1.193 383 P CA 0.094 63.431 63.100 0.395 0.000 0.765 383 P CB 0.218 32.056 31.700 0.231 0.000 0.823 384 A N 3.078 126.185 122.820 0.478 0.000 2.296 384 A HA 0.378 4.696 4.320 -0.004 0.000 0.264 384 A C -0.076 177.657 177.584 0.248 0.000 1.097 384 A CA -0.341 51.860 52.037 0.273 0.000 0.811 384 A CB 0.295 19.290 19.000 -0.009 0.000 1.072 384 A HN 0.398 nan 8.150 nan 0.000 0.495 385 V N 1.563 121.576 119.914 0.165 0.000 2.612 385 V HA 0.349 4.466 4.120 -0.004 0.000 0.301 385 V C -2.178 173.934 176.094 0.030 0.000 1.046 385 V CA -1.638 60.754 62.300 0.153 0.000 0.946 385 V CB 1.630 33.506 31.823 0.088 0.000 1.003 385 V HN 0.756 nan 8.190 nan 0.000 0.459 386 P HA 0.183 nan 4.420 nan 0.000 0.265 386 P C 0.306 177.469 177.300 -0.230 0.000 1.193 386 P CA 0.408 63.251 63.100 -0.428 0.000 0.765 386 P CB 0.301 31.790 31.700 -0.352 0.000 0.823 387 I N -0.443 119.976 120.570 -0.252 0.000 4.655 387 I HA 0.304 4.472 4.170 -0.004 0.000 0.333 387 I C -0.314 175.742 176.117 -0.101 0.000 1.312 387 I CA -0.161 61.054 61.300 -0.143 0.000 1.270 387 I CB 0.592 38.494 38.000 -0.163 0.000 1.318 387 I HN 0.194 nan 8.210 nan 0.000 0.456 388 S N 0.590 116.219 115.700 -0.118 0.000 2.552 388 S HA 0.694 5.161 4.470 -0.004 0.000 0.272 388 S C -1.042 173.547 174.600 -0.018 0.000 1.150 388 S CA -0.645 57.506 58.200 -0.083 0.000 0.849 388 S CB 1.565 64.682 63.200 -0.138 0.000 1.113 388 S HN 0.446 nan 8.310 nan 0.000 0.458 389 Y N -1.468 118.746 120.300 -0.143 0.000 2.677 389 Y HA 0.913 5.460 4.550 -0.004 0.000 0.334 389 Y C -0.894 174.924 175.900 -0.136 0.000 1.154 389 Y CA -1.047 56.964 58.100 -0.148 0.000 1.070 389 Y CB 1.222 39.590 38.460 -0.153 0.000 1.294 389 Y HN 0.679 nan 8.280 nan 0.000 0.475 390 T N 1.365 115.933 114.554 0.024 0.000 2.893 390 T HA 0.569 4.917 4.350 -0.004 0.000 0.293 390 T C -0.882 173.781 174.700 -0.061 0.000 1.027 390 T CA -0.682 61.352 62.100 -0.110 0.000 0.988 390 T CB 1.580 70.378 68.868 -0.118 0.000 1.043 390 T HN 0.901 nan 8.240 nan 0.000 0.461 391 T N -0.214 114.244 114.554 -0.160 0.000 2.918 391 T HA 0.827 5.174 4.350 -0.004 0.000 0.286 391 T C -0.381 174.058 174.700 -0.436 0.000 1.026 391 T CA -0.788 61.142 62.100 -0.283 0.000 1.031 391 T CB 1.543 70.267 68.868 -0.239 0.000 1.046 391 T HN 0.368 nan 8.240 nan 0.000 0.479 392 S N 0.320 115.633 115.700 -0.645 0.000 2.548 392 S HA 0.612 5.080 4.470 -0.004 0.000 0.286 392 S C -0.895 173.435 174.600 -0.449 0.000 1.098 392 S CA -0.791 57.059 58.200 -0.582 0.000 0.930 392 S CB 0.697 63.508 63.200 -0.649 0.000 1.070 392 S HN 0.607 nan 8.310 nan 0.000 0.480 393 F N 1.453 121.394 119.950 -0.015 0.000 2.495 393 F HA 0.113 4.637 4.527 -0.004 0.000 0.365 393 F C 1.794 177.750 175.800 0.260 0.000 1.090 393 F CA -0.202 57.876 58.000 0.129 0.000 1.235 393 F CB 0.384 39.513 39.000 0.215 0.000 1.119 393 F HN 0.352 nan 8.300 nan 0.000 0.562 394 V N 3.305 123.512 119.914 0.488 0.000 2.380 394 V HA -0.327 3.790 4.120 -0.004 0.000 0.251 394 V C 2.457 178.772 176.094 0.367 0.000 1.063 394 V CA 2.066 64.629 62.300 0.438 0.000 1.055 394 V CB -0.543 31.474 31.823 0.322 0.000 0.657 394 V HN 0.805 nan 8.190 nan 0.000 0.455 395 K N 0.553 121.183 120.400 0.384 0.000 2.001 395 K HA -0.232 4.086 4.320 -0.004 0.000 0.214 395 K C 1.432 178.266 176.600 0.390 0.000 1.050 395 K CA 2.117 58.624 56.287 0.367 0.000 0.934 395 K CB -0.169 32.525 32.500 0.322 0.000 0.718 395 K HN 0.719 nan 8.250 nan 0.000 0.443 396 D N -1.623 118.973 120.400 0.326 0.000 2.540 396 D HA 0.012 4.649 4.640 -0.004 0.000 0.229 396 D C -0.378 176.073 176.300 0.251 0.000 1.250 396 D CA -0.209 53.940 54.000 0.248 0.000 0.817 396 D CB -0.137 40.748 40.800 0.141 0.000 1.060 396 D HN 0.188 nan 8.370 nan 0.000 0.508 397 N N 0.485 119.379 118.700 0.323 0.000 2.741 397 N HA -0.163 4.575 4.740 -0.004 0.000 0.251 397 N C -0.556 175.057 175.510 0.172 0.000 1.112 397 N CA 1.201 54.430 53.050 0.297 0.000 0.750 397 N CB -1.903 36.759 38.487 0.291 0.000 1.119 397 N HN 0.564 nan 8.380 nan 0.000 0.561 398 S N 0.000 115.830 115.700 0.216 0.000 2.537 398 S HA 0.525 4.993 4.470 -0.004 0.000 0.275 398 S C 0.684 175.348 174.600 0.107 0.000 1.272 398 S CA -0.968 57.335 58.200 0.172 0.000 1.050 398 S CB 1.711 65.044 63.200 0.222 0.000 0.961 398 S HN 0.119 nan 8.310 nan 0.000 0.496 399 I N 2.388 122.968 120.570 0.016 0.000 2.826 399 I HA 0.085 4.252 4.170 -0.004 0.000 0.295 399 I C 1.058 177.137 176.117 -0.064 0.000 1.213 399 I CA -0.042 61.212 61.300 -0.076 0.000 1.436 399 I CB -1.070 36.895 38.000 -0.059 0.000 1.348 399 I HN 0.911 nan 8.210 nan 0.000 0.570 400 A N 6.157 128.830 122.820 -0.246 0.000 2.327 400 A HA 0.604 4.921 4.320 -0.004 0.000 0.283 400 A C 0.290 177.801 177.584 -0.122 0.000 1.127 400 A CA -0.272 51.601 52.037 -0.273 0.000 0.810 400 A CB 0.363 18.958 19.000 -0.674 0.000 1.066 400 A HN 0.728 nan 8.150 nan 0.000 0.492 401 T N 3.271 117.816 114.554 -0.015 0.000 2.807 401 T HA 0.457 4.805 4.350 -0.004 0.000 0.279 401 T C -0.160 174.535 174.700 -0.010 0.000 0.993 401 T CA -0.231 61.856 62.100 -0.022 0.000 0.970 401 T CB 0.535 69.408 68.868 0.008 0.000 0.950 401 T HN 0.427 nan 8.240 nan 0.000 0.441 402 I N 3.320 123.865 120.570 -0.042 0.000 2.396 402 I HA 0.367 4.535 4.170 -0.004 0.000 0.292 402 I C 0.277 176.386 176.117 -0.014 0.000 0.999 402 I CA -0.433 60.853 61.300 -0.024 0.000 1.310 402 I CB 1.444 39.415 38.000 -0.049 0.000 1.404 402 I HN 0.637 nan 8.210 nan 0.000 0.496 403 Q N 5.614 125.422 119.800 0.012 0.000 2.321 403 Q HA 0.410 4.747 4.340 -0.004 0.000 0.270 403 Q C -1.391 174.629 176.000 0.032 0.000 1.032 403 Q CA -0.583 55.226 55.803 0.009 0.000 0.784 403 Q CB 1.655 30.401 28.738 0.013 0.000 1.264 403 Q HN 0.511 nan 8.270 nan 0.000 0.448 404 N N 3.404 122.113 118.700 0.015 0.000 2.399 404 N HA 0.420 5.158 4.740 -0.004 0.000 0.280 404 N C -1.413 174.089 175.510 -0.014 0.000 1.008 404 N CA -0.606 52.468 53.050 0.040 0.000 0.894 404 N CB 1.412 39.938 38.487 0.063 0.000 1.273 404 N HN 0.564 nan 8.380 nan 0.000 0.486 405 N N 0.492 119.168 118.700 -0.039 0.000 2.361 405 N HA 0.486 5.223 4.740 -0.004 0.000 0.302 405 N C -0.470 175.000 175.510 -0.066 0.000 1.074 405 N CA -0.159 52.863 53.050 -0.048 0.000 0.850 405 N CB 2.435 40.894 38.487 -0.046 0.000 1.228 405 N HN 0.373 nan 8.380 nan 0.000 0.491 406 T N -0.212 114.328 114.554 -0.023 0.000 2.821 406 T HA 0.281 4.629 4.350 -0.004 0.000 0.306 406 T C -1.803 172.949 174.700 0.086 0.000 1.313 406 T CA -0.584 61.513 62.100 -0.005 0.000 1.012 406 T CB 1.439 70.295 68.868 -0.020 0.000 1.298 406 T HN 0.239 nan 8.240 nan 0.000 0.502 407 D N 1.306 121.748 120.400 0.071 0.000 2.181 407 D HA 0.675 5.312 4.640 -0.004 0.000 0.248 407 D C -0.834 175.571 176.300 0.175 0.000 1.020 407 D CA 0.385 54.433 54.000 0.080 0.000 0.891 407 D CB 0.991 41.787 40.800 -0.006 0.000 1.187 407 D HN 0.577 nan 8.370 nan 0.000 0.443 408 Y N -1.490 118.769 120.300 -0.069 0.000 2.656 408 Y HA 0.494 5.042 4.550 -0.004 0.000 0.334 408 Y C -1.580 174.269 175.900 -0.086 0.000 1.179 408 Y CA -1.317 56.734 58.100 -0.083 0.000 1.050 408 Y CB 0.871 39.281 38.460 -0.083 0.000 1.308 408 Y HN 0.055 nan 8.280 nan 0.000 0.456 409 I N 2.676 123.234 120.570 -0.020 0.000 2.291 409 I HA 0.223 4.390 4.170 -0.004 0.000 0.290 409 I C 0.064 176.171 176.117 -0.015 0.000 1.050 409 I CA -0.307 60.910 61.300 -0.138 0.000 1.245 409 I CB 0.664 38.520 38.000 -0.240 0.000 1.405 409 I HN 0.800 nan 8.210 nan 0.000 0.478 410 E N 4.814 124.972 120.200 -0.070 0.000 2.373 410 E HA 0.214 4.561 4.350 -0.004 0.000 0.267 410 E C -0.740 175.882 176.600 0.037 0.000 1.032 410 E CA -0.008 56.422 56.400 0.051 0.000 0.889 410 E CB 0.800 30.483 29.700 -0.027 0.000 0.984 410 E HN 0.510 nan 8.360 nan 0.000 0.425 411 T N 4.869 119.485 114.554 0.102 0.000 2.912 411 T HA 0.259 4.607 4.350 -0.004 0.000 0.326 411 T C -0.881 173.873 174.700 0.090 0.000 1.080 411 T CA -0.772 61.386 62.100 0.097 0.000 1.000 411 T CB 0.675 69.648 68.868 0.174 0.000 1.008 411 T HN 0.237 nan 8.240 nan 0.000 0.473 412 K N 2.528 122.966 120.400 0.065 0.000 2.227 412 K HA 0.571 4.888 4.320 -0.004 0.000 0.280 412 K C -0.590 176.036 176.600 0.043 0.000 1.041 412 K CA -0.500 55.820 56.287 0.054 0.000 0.905 412 K CB 0.973 33.500 32.500 0.045 0.000 1.068 412 K HN 0.326 nan 8.250 nan 0.000 0.470 413 V N 3.293 123.228 119.914 0.034 0.000 2.435 413 V HA 0.502 4.619 4.120 -0.004 0.000 0.290 413 V C -0.116 175.946 176.094 -0.053 0.000 1.030 413 V CA -0.549 61.754 62.300 0.004 0.000 0.881 413 V CB 1.840 33.682 31.823 0.032 0.000 0.983 413 V HN 0.763 nan 8.190 nan 0.000 0.445 414 T N 2.891 117.367 114.554 -0.130 0.000 2.903 414 T HA 0.559 4.907 4.350 -0.004 0.000 0.299 414 T C -0.660 173.798 174.700 -0.404 0.000 1.093 414 T CA -0.541 61.397 62.100 -0.270 0.000 1.002 414 T CB 1.796 70.478 68.868 -0.310 0.000 1.127 414 T HN 0.780 nan 8.240 nan 0.000 0.488 415 S N 2.154 117.565 115.700 -0.482 0.000 2.707 415 S HA 0.625 5.092 4.470 -0.004 0.000 0.303 415 S C -1.714 172.622 174.600 -0.439 0.000 1.132 415 S CA -0.693 57.286 58.200 -0.369 0.000 1.046 415 S CB 0.354 63.456 63.200 -0.163 0.000 1.004 415 S HN 0.566 nan 8.310 nan 0.000 0.483 416 Y N 3.815 124.140 120.300 0.041 0.000 2.342 416 Y HA 0.474 5.021 4.550 -0.004 0.000 0.338 416 Y C 0.745 176.689 175.900 0.075 0.000 0.965 416 Y CA -1.052 57.083 58.100 0.059 0.000 1.159 416 Y CB 1.100 39.602 38.460 0.070 0.000 1.157 416 Y HN 0.450 nan 8.280 nan 0.000 0.486 417 K N 1.422 121.922 120.400 0.166 0.000 2.090 417 K HA 0.205 4.523 4.320 -0.004 0.000 0.250 417 K C -0.723 175.954 176.600 0.128 0.000 1.004 417 K CA -0.904 55.458 56.287 0.124 0.000 0.919 417 K CB 0.960 33.506 32.500 0.078 0.000 1.045 417 K HN 0.568 nan 8.250 nan 0.000 0.471 418 D N 0.406 120.871 120.400 0.109 0.000 2.506 418 D HA 0.209 4.846 4.640 -0.004 0.000 0.234 418 D C 0.338 176.683 176.300 0.075 0.000 1.143 418 D CA 0.880 54.934 54.000 0.091 0.000 0.871 418 D CB 0.649 41.486 40.800 0.062 0.000 1.190 418 D HN 0.640 nan 8.370 nan 0.000 0.459 419 G N -1.000 107.851 108.800 0.086 0.000 2.690 419 G HA2 0.720 4.677 3.960 -0.004 0.000 0.291 419 G HA3 0.720 4.677 3.960 -0.004 0.000 0.291 419 G C -1.677 173.260 174.900 0.061 0.000 1.403 419 G CA -0.479 44.668 45.100 0.078 0.000 0.864 419 G HN 0.575 nan 8.290 nan 0.000 0.480 420 A N -0.551 122.280 122.820 0.019 0.000 2.469 420 A HA 0.827 5.145 4.320 -0.004 0.000 0.299 420 A C -1.731 175.826 177.584 -0.045 0.000 1.098 420 A CA -0.665 51.323 52.037 -0.081 0.000 0.737 420 A CB 2.099 21.036 19.000 -0.105 0.000 1.312 420 A HN 1.466 nan 8.150 nan 0.000 0.414 421 L N 1.273 122.413 121.223 -0.138 0.000 2.415 421 L HA 0.564 4.901 4.340 -0.004 0.000 0.268 421 L C -0.573 176.196 176.870 -0.169 0.000 0.984 421 L CA 0.279 55.068 54.840 -0.086 0.000 0.853 421 L CB 1.627 43.686 42.059 0.000 0.000 1.215 421 L HN 0.612 nan 8.230 nan 0.000 0.419 422 T N 6.172 120.658 114.554 -0.114 0.000 2.744 422 T HA 0.529 4.877 4.350 -0.004 0.000 0.291 422 T C -0.051 174.579 174.700 -0.116 0.000 0.957 422 T CA -0.169 61.847 62.100 -0.138 0.000 1.002 422 T CB 0.439 69.247 68.868 -0.099 0.000 0.919 422 T HN 0.382 nan 8.240 nan 0.000 0.468 423 L N 4.669 125.767 121.223 -0.207 0.000 2.272 423 L HA 0.469 4.807 4.340 -0.004 0.000 0.289 423 L C 0.180 176.955 176.870 -0.158 0.000 1.032 423 L CA -0.832 53.881 54.840 -0.212 0.000 0.810 423 L CB 0.625 42.340 42.059 -0.572 0.000 1.205 423 L HN 0.506 nan 8.230 nan 0.000 0.422 424 N N 1.619 120.348 118.700 0.049 0.000 2.407 424 N HA 0.267 5.005 4.740 -0.004 0.000 0.277 424 N C -1.154 174.582 175.510 0.377 0.000 0.995 424 N CA -0.623 52.505 53.050 0.130 0.000 0.903 424 N CB 1.839 40.382 38.487 0.093 0.000 1.218 424 N HN 0.472 nan 8.380 nan 0.000 0.487 425 H N 1.046 120.286 119.070 0.282 0.000 2.511 425 H HA 0.373 4.926 4.556 -0.004 0.000 0.328 425 H C -0.660 174.760 175.328 0.153 0.000 1.044 425 H CA -0.394 55.843 56.048 0.315 0.000 1.212 425 H CB 0.745 30.748 29.762 0.401 0.000 1.428 425 H HN 0.470 nan 8.280 nan 0.000 0.483 426 D N 2.675 123.098 120.400 0.039 0.000 2.539 426 D HA 0.141 4.778 4.640 -0.004 0.000 0.232 426 D C 0.744 176.946 176.300 -0.163 0.000 1.256 426 D CA -0.004 53.918 54.000 -0.130 0.000 0.810 426 D CB 1.133 41.936 40.800 0.006 0.000 1.090 426 D HN 0.702 nan 8.370 nan 0.000 0.519 427 G N 0.331 108.961 108.800 -0.283 0.000 2.476 427 G HA2 0.425 4.383 3.960 -0.004 0.000 0.286 427 G HA3 0.425 4.383 3.960 -0.004 0.000 0.286 427 G C 0.594 175.302 174.900 -0.319 0.000 1.177 427 G CA -0.299 44.706 45.100 -0.158 0.000 0.870 427 G HN 0.038 nan 8.290 nan 0.000 0.528 428 A N 0.727 123.573 122.820 0.043 0.000 2.416 428 A HA 0.539 4.856 4.320 -0.004 0.000 0.252 428 A C 0.114 177.833 177.584 0.225 0.000 1.353 428 A CA -0.258 51.831 52.037 0.086 0.000 0.996 428 A CB -1.075 18.008 19.000 0.140 0.000 0.961 428 A HN 0.762 nan 8.150 nan 0.000 0.523 429 F N -3.959 116.091 119.950 0.166 0.000 2.691 429 F HA 0.713 5.237 4.527 -0.004 0.000 0.334 429 F C -0.605 175.388 175.800 0.321 0.000 1.107 429 F CA -1.667 56.448 58.000 0.191 0.000 0.991 429 F CB 1.111 40.209 39.000 0.163 0.000 1.400 429 F HN -0.269 nan 8.300 nan 0.000 0.503 430 V N 2.166 122.348 119.914 0.446 0.000 2.320 430 V HA 0.652 4.769 4.120 -0.004 0.000 0.265 430 V C 0.442 176.813 176.094 0.461 0.000 1.048 430 V CA -0.427 62.105 62.300 0.387 0.000 0.865 430 V CB -0.304 31.724 31.823 0.341 0.000 1.043 430 V HN 1.028 nan 8.190 nan 0.000 0.474 431 A N 5.783 128.719 122.820 0.195 0.000 2.257 431 A HA 0.887 5.204 4.320 -0.004 0.000 0.289 431 A C 0.267 177.868 177.584 0.029 0.000 1.095 431 A CA -0.691 51.326 52.037 -0.035 0.000 0.836 431 A CB 0.855 19.386 19.000 -0.781 0.000 1.111 431 A HN 0.758 nan 8.150 nan 0.000 0.497 432 R N 0.110 120.562 120.500 -0.080 0.000 2.605 432 R HA 0.303 4.641 4.340 -0.004 0.000 0.291 432 R C -1.955 174.308 176.300 -0.062 0.000 1.226 432 R CA -0.171 55.881 56.100 -0.080 0.000 0.981 432 R CB 1.055 31.224 30.300 -0.218 0.000 1.215 432 R HN 0.622 nan 8.270 nan 0.000 0.428 433 F N 2.119 122.048 119.950 -0.036 0.000 2.371 433 F HA 0.424 4.949 4.527 -0.004 0.000 0.329 433 F C -0.052 175.709 175.800 -0.064 0.000 1.107 433 F CA -0.003 58.073 58.000 0.127 0.000 1.137 433 F CB 0.780 39.955 39.000 0.290 0.000 1.214 433 F HN 0.292 nan 8.300 nan 0.000 0.536 434 Y N 0.633 121.108 120.300 0.291 0.000 2.330 434 Y HA 0.543 5.090 4.550 -0.004 0.000 0.324 434 Y C -1.040 174.859 175.900 -0.001 0.000 1.093 434 Y CA -1.044 57.108 58.100 0.085 0.000 1.103 434 Y CB 1.734 40.210 38.460 0.025 0.000 1.183 434 Y HN 0.209 nan 8.280 nan 0.000 0.433 435 V N 4.570 124.510 119.914 0.042 0.000 2.540 435 V HA 0.558 4.676 4.120 -0.004 0.000 0.302 435 V C -1.080 174.970 176.094 -0.073 0.000 1.035 435 V CA -1.211 61.155 62.300 0.110 0.000 0.873 435 V CB 1.409 33.394 31.823 0.270 0.000 0.992 435 V HN 0.605 nan 8.190 nan 0.000 0.428 436 Y N 2.784 123.334 120.300 0.416 0.000 2.576 436 Y HA 0.845 5.393 4.550 -0.004 0.000 0.346 436 Y C -0.323 175.811 175.900 0.391 0.000 1.018 436 Y CA -0.943 57.303 58.100 0.244 0.000 1.050 436 Y CB 2.051 40.549 38.460 0.064 0.000 1.280 436 Y HN 0.837 nan 8.280 nan 0.000 0.474 437 W N -1.039 120.366 121.300 0.176 0.000 2.982 437 W HA 0.711 5.369 4.660 -0.004 0.000 0.344 437 W C -2.267 174.266 176.519 0.024 0.000 1.215 437 W CA -1.130 56.226 57.345 0.018 0.000 1.182 437 W CB 0.718 30.093 29.460 -0.140 0.000 1.437 437 W HN 0.446 nan 8.180 nan 0.000 0.570 438 E N 0.663 120.949 120.200 0.144 0.000 2.235 438 E HA 0.460 4.808 4.350 -0.004 0.000 0.265 438 E C -1.404 175.296 176.600 0.166 0.000 0.940 438 E CA -1.179 55.246 56.400 0.042 0.000 0.819 438 E CB 2.603 32.307 29.700 0.007 0.000 1.206 438 E HN 0.451 nan 8.360 nan 0.000 0.409 439 E N 1.866 122.115 120.200 0.083 0.000 2.279 439 E HA 0.210 4.558 4.350 -0.004 0.000 0.252 439 E C -1.005 175.590 176.600 -0.009 0.000 0.894 439 E CA -0.453 56.001 56.400 0.090 0.000 0.785 439 E CB 0.949 30.740 29.700 0.151 0.000 1.237 439 E HN 0.263 nan 8.360 nan 0.000 0.418 440 L N 3.336 124.512 121.223 -0.078 0.000 2.410 440 L HA 0.401 4.738 4.340 -0.004 0.000 0.273 440 L C 0.764 177.521 176.870 -0.188 0.000 1.144 440 L CA 0.499 55.272 54.840 -0.113 0.000 0.863 440 L CB 0.603 42.612 42.059 -0.083 0.000 1.140 440 L HN 0.666 nan 8.230 nan 0.000 0.463 441 G N 3.393 112.089 108.800 -0.174 0.000 3.135 441 G HA2 0.584 4.542 3.960 -0.004 0.000 0.278 441 G HA3 0.584 4.542 3.960 -0.004 0.000 0.278 441 G C -1.014 173.636 174.900 -0.416 0.000 1.302 441 G CA -0.393 44.574 45.100 -0.222 0.000 0.880 441 G HN 0.598 nan 8.290 nan 0.000 0.574 442 H N -0.474 118.678 119.070 0.138 0.000 2.865 442 H HA 0.424 4.977 4.556 -0.004 0.000 0.372 442 H C -0.772 174.623 175.328 0.112 0.000 1.173 442 H CA -0.464 55.661 56.048 0.128 0.000 1.147 442 H CB 2.327 32.162 29.762 0.121 0.000 1.805 442 H HN 0.708 nan 8.280 nan 0.000 0.553 443 D N -0.263 120.286 120.400 0.247 0.000 2.539 443 D HA 0.322 4.959 4.640 -0.004 0.000 0.276 443 D C 1.146 177.537 176.300 0.153 0.000 1.206 443 D CA -0.411 53.694 54.000 0.175 0.000 1.081 443 D CB 0.340 41.242 40.800 0.169 0.000 1.142 443 D HN 0.439 nan 8.370 nan 0.000 0.595 444 A N -0.508 122.383 122.820 0.118 0.000 1.898 444 A HA -0.142 4.176 4.320 -0.004 0.000 0.216 444 A C 1.662 179.290 177.584 0.072 0.000 1.181 444 A CA 1.355 53.444 52.037 0.086 0.000 0.620 444 A CB -0.809 18.235 19.000 0.073 0.000 0.819 444 A HN 0.630 nan 8.150 nan 0.000 0.442 445 D N -1.144 119.318 120.400 0.104 0.000 2.392 445 D HA 0.111 4.748 4.640 -0.004 0.000 0.228 445 D C 1.457 177.726 176.300 -0.052 0.000 1.003 445 D CA 1.188 55.237 54.000 0.083 0.000 0.917 445 D CB 0.047 40.984 40.800 0.228 0.000 0.890 445 D HN 0.634 nan 8.370 nan 0.000 0.532 446 G N 0.151 108.940 108.800 -0.018 0.000 2.268 446 G HA2 -0.297 3.661 3.960 -0.004 0.000 0.240 446 G HA3 -0.297 3.661 3.960 -0.004 0.000 0.240 446 G C 0.272 175.125 174.900 -0.078 0.000 1.010 446 G CA -0.024 45.003 45.100 -0.121 0.000 0.618 446 G HN 0.330 nan 8.290 nan 0.000 0.516 447 Y N 1.635 121.996 120.300 0.101 0.000 2.385 447 Y HA 0.438 4.986 4.550 -0.004 0.000 0.346 447 Y C 1.252 177.283 175.900 0.218 0.000 1.270 447 Y CA 0.166 58.343 58.100 0.129 0.000 1.472 447 Y CB 0.400 38.908 38.460 0.079 0.000 1.354 447 Y HN 0.211 nan 8.280 nan 0.000 0.611 448 E N 0.847 121.275 120.200 0.381 0.000 2.313 448 E HA 0.201 4.549 4.350 -0.004 0.000 0.276 448 E C -0.514 176.170 176.600 0.140 0.000 1.031 448 E CA -0.436 56.117 56.400 0.254 0.000 0.857 448 E CB 0.801 30.625 29.700 0.205 0.000 1.040 448 E HN 0.594 nan 8.360 nan 0.000 0.408 449 T N -0.002 114.589 114.554 0.062 0.000 2.918 449 T HA 0.663 5.011 4.350 -0.004 0.000 0.286 449 T C -0.045 174.657 174.700 0.004 0.000 1.026 449 T CA -0.807 61.316 62.100 0.038 0.000 1.031 449 T CB 0.880 69.773 68.868 0.042 0.000 1.046 449 T HN 0.260 nan 8.240 nan 0.000 0.479 450 I N 1.377 121.948 120.570 0.002 0.000 2.439 450 I HA 0.473 4.641 4.170 -0.004 0.000 0.285 450 I C -0.189 175.919 176.117 -0.015 0.000 1.021 450 I CA -0.818 60.476 61.300 -0.010 0.000 1.091 450 I CB 1.836 39.828 38.000 -0.013 0.000 1.242 450 I HN 0.432 nan 8.210 nan 0.000 0.439 451 R N 3.553 124.043 120.500 -0.018 0.000 2.343 451 R HA 0.477 4.815 4.340 -0.004 0.000 0.320 451 R C -0.704 175.553 176.300 -0.073 0.000 0.956 451 R CA -0.270 55.811 56.100 -0.032 0.000 0.836 451 R CB 1.715 32.008 30.300 -0.012 0.000 1.151 451 R HN 0.501 nan 8.270 nan 0.000 0.450 452 S N 3.399 119.043 115.700 -0.094 0.000 2.499 452 S HA 0.416 4.883 4.470 -0.004 0.000 0.275 452 S C -0.246 174.213 174.600 -0.236 0.000 1.257 452 S CA -0.411 57.701 58.200 -0.147 0.000 1.050 452 S CB 0.464 63.597 63.200 -0.111 0.000 0.937 452 S HN 0.367 nan 8.310 nan 0.000 0.490 453 R N 1.407 121.621 120.500 -0.477 0.000 2.807 453 R HA 0.643 4.981 4.340 -0.004 0.000 0.276 453 R C -0.905 174.895 176.300 -0.832 0.000 0.979 453 R CA -0.688 54.995 56.100 -0.694 0.000 0.928 453 R CB 2.072 31.832 30.300 -0.900 0.000 1.191 453 R HN 0.682 nan 8.270 nan 0.000 0.471 454 S N -0.078 115.300 115.700 -0.535 0.000 2.599 454 S HA 0.426 4.894 4.470 -0.004 0.000 0.294 454 S C -1.219 173.345 174.600 -0.061 0.000 1.094 454 S CA -0.963 57.078 58.200 -0.264 0.000 0.931 454 S CB 1.528 64.750 63.200 0.036 0.000 1.093 454 S HN 0.597 nan 8.310 nan 0.000 0.488 455 W N 2.329 123.632 121.300 0.005 0.000 2.202 455 W HA 0.386 5.044 4.660 -0.004 0.000 0.332 455 W C 1.393 177.962 176.519 0.083 0.000 1.263 455 W CA -0.354 57.117 57.345 0.210 0.000 1.223 455 W CB 0.623 30.214 29.460 0.218 0.000 1.128 455 W HN 0.897 nan 8.180 nan 0.000 0.573 456 S N 2.303 117.897 115.700 -0.176 0.000 2.423 456 S HA -0.065 4.402 4.470 -0.004 0.000 0.231 456 S C 1.547 175.757 174.600 -0.649 0.000 1.014 456 S CA 1.000 59.014 58.200 -0.310 0.000 0.965 456 S CB -0.605 62.507 63.200 -0.146 0.000 0.785 456 S HN 0.774 nan 8.310 nan 0.000 0.495 457 G N 1.410 109.143 108.800 -1.778 0.000 3.379 457 G HA2 0.220 4.178 3.960 -0.004 0.000 0.253 457 G HA3 0.220 4.178 3.960 -0.004 0.000 0.253 457 G C -0.199 174.048 174.900 -1.088 0.000 1.262 457 G CA -0.668 43.379 45.100 -1.755 0.000 0.959 457 G HN 0.327 nan 8.290 nan 0.000 0.524 458 N N 0.956 119.254 118.700 -0.670 0.000 2.442 458 N HA 0.409 5.146 4.740 -0.004 0.000 0.265 458 N C 1.224 176.190 175.510 -0.907 0.000 1.138 458 N CA 0.992 53.673 53.050 -0.615 0.000 0.956 458 N CB 1.117 39.412 38.487 -0.320 0.000 1.067 458 N HN 0.272 nan 8.380 nan 0.000 0.474 459 G N 1.434 109.472 108.800 -1.270 0.000 2.148 459 G HA2 -0.298 3.659 3.960 -0.004 0.000 0.254 459 G HA3 -0.298 3.659 3.960 -0.004 0.000 0.254 459 G C -0.318 174.192 174.900 -0.651 0.000 0.981 459 G CA -0.033 44.488 45.100 -0.966 0.000 0.670 459 G HN 0.555 nan 8.290 nan 0.000 0.528 460 Y N 0.791 120.881 120.300 -0.350 0.000 2.301 460 Y HA 0.371 4.918 4.550 -0.004 0.000 0.328 460 Y C 1.131 176.934 175.900 -0.163 0.000 1.242 460 Y CA -0.727 57.237 58.100 -0.226 0.000 1.323 460 Y CB 0.552 38.863 38.460 -0.247 0.000 1.266 460 Y HN 0.068 nan 8.280 nan 0.000 0.527 461 N N 3.620 122.385 118.700 0.109 0.000 2.497 461 N HA 0.136 4.873 4.740 -0.004 0.000 0.268 461 N C -0.533 175.019 175.510 0.069 0.000 1.171 461 N CA -0.125 52.994 53.050 0.115 0.000 0.948 461 N CB 0.654 39.247 38.487 0.176 0.000 1.069 461 N HN 0.393 nan 8.380 nan 0.000 0.460 462 R N 0.916 121.464 120.500 0.080 0.000 2.514 462 R HA 0.535 4.873 4.340 -0.004 0.000 0.301 462 R C 0.582 177.030 176.300 0.247 0.000 0.962 462 R CA -0.740 55.395 56.100 0.057 0.000 0.882 462 R CB 1.567 31.858 30.300 -0.015 0.000 1.143 462 R HN 0.598 nan 8.270 nan 0.000 0.452 463 G N 0.059 108.971 108.800 0.186 0.000 2.583 463 G HA2 0.414 4.372 3.960 -0.004 0.000 0.280 463 G HA3 0.414 4.372 3.960 -0.004 0.000 0.280 463 G C 0.705 175.591 174.900 -0.023 0.000 1.376 463 G CA 0.077 45.242 45.100 0.109 0.000 1.043 463 G HN 0.500 nan 8.290 nan 0.000 0.538 464 A N -1.386 121.360 122.820 -0.124 0.000 1.908 464 A HA -0.073 4.244 4.320 -0.004 0.000 0.218 464 A C 1.799 179.193 177.584 -0.316 0.000 1.181 464 A CA 1.537 53.383 52.037 -0.317 0.000 0.627 464 A CB -0.544 18.297 19.000 -0.264 0.000 0.818 464 A HN 0.592 nan 8.150 nan 0.000 0.445 465 H N -3.045 116.023 119.070 -0.002 0.000 2.520 465 H HA 0.144 4.697 4.556 -0.004 0.000 0.284 465 H C -0.463 174.905 175.328 0.066 0.000 1.037 465 H CA -0.633 55.425 56.048 0.016 0.000 1.168 465 H CB -0.283 29.482 29.762 0.004 0.000 1.497 465 H HN 0.543 nan 8.280 nan 0.000 0.547 466 Y N 1.830 122.183 120.300 0.089 0.000 2.903 466 Y HA 0.024 4.572 4.550 -0.004 0.000 0.338 466 Y C 0.443 176.382 175.900 0.064 0.000 1.265 466 Y CA 0.614 58.773 58.100 0.099 0.000 1.532 466 Y CB 0.481 39.036 38.460 0.160 0.000 1.293 466 Y HN 0.018 nan 8.280 nan 0.000 0.609 467 S N 2.831 118.003 115.700 -0.881 0.000 2.565 467 S HA 0.688 5.155 4.470 -0.004 0.000 0.269 467 S C -1.121 172.969 174.600 -0.851 0.000 1.153 467 S CA -0.029 57.760 58.200 -0.685 0.000 0.835 467 S CB 1.773 64.797 63.200 -0.294 0.000 1.122 467 S HN 0.961 nan 8.310 nan 0.000 0.462 468 T N 1.275 115.525 114.554 -0.507 0.000 2.843 468 T HA 0.549 4.896 4.350 -0.004 0.000 0.337 468 T C -2.044 172.504 174.700 -0.255 0.000 1.754 468 T CA -0.250 61.658 62.100 -0.319 0.000 1.052 468 T CB 1.484 70.243 68.868 -0.182 0.000 1.588 468 T HN 0.628 nan 8.240 nan 0.000 0.493 469 T N 3.569 118.000 114.554 -0.205 0.000 2.937 469 T HA 0.567 4.915 4.350 -0.004 0.000 0.297 469 T C -0.673 173.856 174.700 -0.286 0.000 0.991 469 T CA -0.621 61.336 62.100 -0.238 0.000 0.990 469 T CB 0.481 69.241 68.868 -0.181 0.000 0.991 469 T HN 0.531 nan 8.240 nan 0.000 0.440 470 L N 3.164 124.119 121.223 -0.447 0.000 2.275 470 L HA 0.645 4.982 4.340 -0.004 0.000 0.288 470 L C 0.338 176.701 176.870 -0.846 0.000 1.046 470 L CA -1.016 53.437 54.840 -0.644 0.000 0.805 470 L CB 0.838 42.375 42.059 -0.871 0.000 1.193 470 L HN 0.344 nan 8.230 nan 0.000 0.426 471 R N 3.258 123.319 120.500 -0.731 0.000 2.393 471 R HA 0.631 4.969 4.340 -0.004 0.000 0.310 471 R C -1.316 174.571 176.300 -0.687 0.000 0.968 471 R CA -0.411 55.339 56.100 -0.583 0.000 0.867 471 R CB 1.564 31.697 30.300 -0.278 0.000 1.124 471 R HN 0.420 nan 8.270 nan 0.000 0.450 472 F N 1.675 121.506 119.950 -0.199 0.000 2.495 472 F HA 0.420 4.945 4.527 -0.004 0.000 0.327 472 F C 0.689 176.423 175.800 -0.110 0.000 1.103 472 F CA -1.040 56.826 58.000 -0.223 0.000 0.949 472 F CB 1.774 40.590 39.000 -0.307 0.000 1.142 472 F HN 0.151 nan 8.300 nan 0.000 0.457 473 K N 0.853 121.327 120.400 0.124 0.000 2.127 473 K HA 0.313 4.630 4.320 -0.004 0.000 0.240 473 K C 1.204 177.873 176.600 0.115 0.000 1.024 473 K CA -0.163 56.191 56.287 0.111 0.000 0.918 473 K CB 0.684 33.245 32.500 0.101 0.000 1.108 473 K HN 0.865 nan 8.250 nan 0.000 0.485 474 G N 1.206 110.104 108.800 0.164 0.000 2.470 474 G HA2 -0.218 3.740 3.960 -0.004 0.000 0.220 474 G HA3 -0.218 3.740 3.960 -0.004 0.000 0.220 474 G C 0.832 175.750 174.900 0.030 0.000 1.121 474 G CA 0.564 45.769 45.100 0.175 0.000 0.766 474 G HN 0.717 nan 8.290 nan 0.000 0.553 475 N N 0.396 118.955 118.700 -0.235 0.000 2.375 475 N HA 0.075 4.812 4.740 -0.004 0.000 0.220 475 N C -0.352 175.017 175.510 -0.235 0.000 1.170 475 N CA -0.103 52.597 53.050 -0.584 0.000 0.833 475 N CB 0.259 38.005 38.487 -1.235 0.000 1.069 475 N HN 0.071 nan 8.380 nan 0.000 0.479 476 V N 1.007 120.841 119.914 -0.132 0.000 2.581 476 V HA 0.604 4.722 4.120 -0.004 0.000 0.303 476 V C 0.122 176.133 176.094 -0.138 0.000 1.041 476 V CA -0.803 61.440 62.300 -0.095 0.000 0.907 476 V CB 1.580 33.271 31.823 -0.219 0.000 0.994 476 V HN 0.587 nan 8.190 nan 0.000 0.442 477 R N 2.082 122.539 120.500 -0.071 0.000 2.766 477 R HA 0.621 4.959 4.340 -0.004 0.000 0.270 477 R C -0.472 175.820 176.300 -0.014 0.000 1.035 477 R CA -0.936 55.112 56.100 -0.086 0.000 0.911 477 R CB 0.402 30.641 30.300 -0.101 0.000 1.243 477 R HN 0.369 nan 8.270 nan 0.000 0.460 478 N N -0.695 117.990 118.700 -0.024 0.000 2.758 478 N HA -0.143 4.595 4.740 -0.004 0.000 0.248 478 N C -1.186 174.359 175.510 0.059 0.000 1.076 478 N CA 0.877 53.934 53.050 0.012 0.000 0.696 478 N CB -1.279 37.218 38.487 0.015 0.000 0.979 478 N HN 0.580 nan 8.380 nan 0.000 0.550 479 I N 0.504 121.083 120.570 0.014 0.000 2.471 479 I HA 0.083 4.251 4.170 -0.004 0.000 0.286 479 I C 0.730 176.903 176.117 0.093 0.000 1.079 479 I CA 0.259 61.583 61.300 0.040 0.000 1.398 479 I CB 0.567 38.478 38.000 -0.148 0.000 1.403 479 I HN -0.027 nan 8.210 nan 0.000 0.530 480 R N 5.324 125.940 120.500 0.193 0.000 2.435 480 R HA 0.567 4.904 4.340 -0.004 0.000 0.308 480 R C -1.397 175.050 176.300 0.245 0.000 0.975 480 R CA -0.652 55.564 56.100 0.193 0.000 0.867 480 R CB 2.193 32.625 30.300 0.220 0.000 1.171 480 R HN 0.336 nan 8.270 nan 0.000 0.470 481 V N 3.734 123.740 119.914 0.154 0.000 2.398 481 V HA 0.380 4.497 4.120 -0.004 0.000 0.286 481 V C -0.107 176.043 176.094 0.094 0.000 1.026 481 V CA -0.624 61.779 62.300 0.172 0.000 0.868 481 V CB 1.682 33.628 31.823 0.205 0.000 0.982 481 V HN 0.603 nan 8.190 nan 0.000 0.443 482 K N 3.408 123.905 120.400 0.162 0.000 2.324 482 K HA 0.808 5.126 4.320 -0.004 0.000 0.253 482 K C -1.520 175.143 176.600 0.105 0.000 0.932 482 K CA -0.646 55.686 56.287 0.075 0.000 0.799 482 K CB 2.496 35.026 32.500 0.051 0.000 1.154 482 K HN 0.479 nan 8.250 nan 0.000 0.425 483 V N 3.855 123.757 119.914 -0.020 0.000 2.588 483 V HA 0.490 4.607 4.120 -0.004 0.000 0.304 483 V C -0.688 175.354 176.094 -0.086 0.000 1.042 483 V CA -0.985 61.232 62.300 -0.139 0.000 0.877 483 V CB 1.637 33.282 31.823 -0.296 0.000 0.996 483 V HN 0.600 nan 8.190 nan 0.000 0.425 484 L N 3.894 125.086 121.223 -0.052 0.000 2.349 484 L HA 0.825 5.162 4.340 -0.004 0.000 0.278 484 L C 0.555 177.565 176.870 0.234 0.000 0.996 484 L CA -0.345 54.525 54.840 0.050 0.000 0.825 484 L CB 1.933 43.948 42.059 -0.074 0.000 1.243 484 L HN 0.824 nan 8.230 nan 0.000 0.412 485 G N 1.635 110.635 108.800 0.334 0.000 2.417 485 G HA2 0.680 4.637 3.960 -0.004 0.000 0.334 485 G HA3 0.680 4.637 3.960 -0.004 0.000 0.334 485 G C -0.689 174.472 174.900 0.435 0.000 1.150 485 G CA -0.526 44.846 45.100 0.453 0.000 0.923 485 G HN 0.684 nan 8.290 nan 0.000 0.485 486 A N 0.779 123.805 122.820 0.344 0.000 2.320 486 A HA 0.545 4.862 4.320 -0.004 0.000 0.287 486 A C 1.178 178.697 177.584 -0.108 0.000 1.181 486 A CA 0.178 52.148 52.037 -0.111 0.000 0.831 486 A CB 0.413 19.337 19.000 -0.127 0.000 1.102 486 A HN 1.188 nan 8.150 nan 0.000 0.513 487 T N -0.046 114.386 114.554 -0.204 0.000 3.186 487 T HA 0.382 4.730 4.350 -0.004 0.000 0.257 487 T C 1.134 175.758 174.700 -0.128 0.000 1.029 487 T CA 0.592 62.603 62.100 -0.149 0.000 0.916 487 T CB -0.549 68.240 68.868 -0.133 0.000 1.041 487 T HN 2.091 nan 8.240 nan 0.000 0.562 488 G N 1.930 110.640 108.800 -0.149 0.000 2.451 488 G HA2 -0.123 3.834 3.960 -0.004 0.000 0.296 488 G HA3 -0.123 3.834 3.960 -0.004 0.000 0.296 488 G C -0.102 174.756 174.900 -0.070 0.000 0.922 488 G CA 0.996 46.035 45.100 -0.103 0.000 1.074 488 G HN 1.103 nan 8.290 nan 0.000 0.509 489 L N -4.534 116.641 121.223 -0.079 0.000 2.322 489 L HA 1.028 5.365 4.340 -0.004 0.000 0.252 489 L C 0.989 177.863 176.870 0.007 0.000 1.055 489 L CA -0.198 54.640 54.840 -0.003 0.000 0.849 489 L CB 0.583 42.666 42.059 0.041 0.000 1.446 489 L HN 0.332 nan 8.230 nan 0.000 0.416 490 A N -0.197 122.670 122.820 0.078 0.000 1.838 490 A HA 0.098 4.416 4.320 -0.004 0.000 0.215 490 A C 0.257 177.891 177.584 0.083 0.000 1.273 490 A CA 1.041 53.077 52.037 -0.001 0.000 0.602 490 A CB -1.105 17.784 19.000 -0.185 0.000 0.934 490 A HN 0.840 nan 8.150 nan 0.000 0.461 491 W N 1.548 122.819 121.300 -0.048 0.000 1.872 491 W HA 0.539 5.197 4.660 -0.004 0.000 0.503 491 W C 0.197 176.689 176.519 -0.044 0.000 0.794 491 W CA -0.195 57.127 57.345 -0.038 0.000 1.972 491 W CB -1.460 27.981 29.460 -0.031 0.000 1.730 491 W HN 0.604 nan 8.180 nan 0.000 0.253 492 E N 2.033 122.317 120.200 0.139 0.000 7.513 492 E HA -0.168 4.180 4.350 -0.004 0.000 0.298 492 E C -2.299 174.284 176.600 -0.028 0.000 0.763 492 E CA 0.293 56.731 56.400 0.063 0.000 1.442 492 E CB -0.045 29.692 29.700 0.062 0.000 0.916 492 E HN 0.310 nan 8.360 nan 0.000 0.262 493 P HA 0.274 nan 4.420 nan 0.000 0.291 493 P C -0.556 176.376 177.300 -0.612 0.000 1.341 493 P CA 0.204 63.055 63.100 -0.416 0.000 0.999 493 P CB -0.012 31.321 31.700 -0.612 0.000 1.501 494 W N 0.626 121.932 121.300 0.009 0.000 2.864 494 W HA 0.620 5.277 4.660 -0.004 0.000 0.343 494 W C 0.206 176.704 176.519 -0.035 0.000 1.109 494 W CA -0.660 56.682 57.345 -0.004 0.000 1.192 494 W CB 1.559 31.023 29.460 0.005 0.000 1.426 494 W HN -0.435 nan 8.180 nan 0.000 0.529 495 R N 1.937 122.554 120.500 0.195 0.000 2.628 495 R HA 0.397 4.735 4.340 -0.004 0.000 0.288 495 R C -0.825 175.488 176.300 0.022 0.000 0.980 495 R CA -1.198 54.937 56.100 0.058 0.000 0.891 495 R CB 1.588 31.876 30.300 -0.019 0.000 1.188 495 R HN 0.613 nan 8.270 nan 0.000 0.450 496 L N 5.015 126.225 121.223 -0.023 0.000 2.699 496 L HA 0.045 4.382 4.340 -0.004 0.000 0.283 496 L C 1.708 178.517 176.870 -0.101 0.000 1.166 496 L CA 0.207 55.006 54.840 -0.068 0.000 1.043 496 L CB -0.313 41.696 42.059 -0.084 0.000 1.369 496 L HN 0.583 nan 8.230 nan 0.000 0.462 497 I N 2.523 123.028 120.570 -0.110 0.000 2.252 497 I HA -0.177 3.991 4.170 -0.004 0.000 0.245 497 I C 0.288 176.212 176.117 -0.321 0.000 1.102 497 I CA 1.294 62.481 61.300 -0.187 0.000 1.385 497 I CB 0.023 37.944 38.000 -0.131 0.000 1.064 497 I HN 0.461 nan 8.210 nan 0.000 0.414 498 Y N 0.171 120.232 120.300 -0.398 0.000 2.399 498 Y HA 0.446 4.993 4.550 -0.004 0.000 0.327 498 Y C -0.616 175.178 175.900 -0.177 0.000 1.111 498 Y CA -1.241 56.610 58.100 -0.415 0.000 1.047 498 Y CB 1.585 39.737 38.460 -0.514 0.000 1.259 498 Y HN -0.162 nan 8.280 nan 0.000 0.434 499 S N 5.003 120.313 115.700 -0.649 0.000 2.568 499 S HA 0.888 5.356 4.470 -0.004 0.000 0.293 499 S C -1.795 172.402 174.600 -0.672 0.000 1.089 499 S CA -0.559 57.340 58.200 -0.502 0.000 0.945 499 S CB 1.580 64.628 63.200 -0.254 0.000 1.077 499 S HN 0.648 nan 8.310 nan 0.000 0.485 500 K N 2.402 122.564 120.400 -0.398 0.000 2.582 500 K HA 0.338 4.656 4.320 -0.004 0.000 0.259 500 K C -1.687 174.862 176.600 -0.085 0.000 0.973 500 K CA -0.197 55.936 56.287 -0.257 0.000 0.880 500 K CB 0.797 33.127 32.500 -0.282 0.000 1.310 500 K HN 0.776 nan 8.250 nan 0.000 0.443 501 N N 2.502 121.172 118.700 -0.050 0.000 2.466 501 N HA 0.222 4.960 4.740 -0.004 0.000 0.294 501 N C -1.043 174.468 175.510 0.002 0.000 1.129 501 N CA -0.446 52.597 53.050 -0.012 0.000 0.931 501 N CB 1.078 39.551 38.487 -0.023 0.000 1.193 501 N HN 0.721 nan 8.380 nan 0.000 0.500 502 D N 1.306 121.713 120.400 0.011 0.000 2.760 502 D HA -0.163 4.474 4.640 -0.004 0.000 0.244 502 D C -0.653 175.651 176.300 0.007 0.000 1.123 502 D CA 0.527 54.529 54.000 0.004 0.000 0.719 502 D CB -0.758 40.041 40.800 -0.002 0.000 1.045 502 D HN 0.432 nan 8.370 nan 0.000 0.426 503 L N 1.117 122.345 121.223 0.009 0.000 2.360 503 L HA 0.262 4.600 4.340 -0.004 0.000 0.276 503 L C -1.562 175.302 176.870 -0.010 0.000 1.121 503 L CA -1.373 53.478 54.840 0.018 0.000 0.845 503 L CB 0.611 42.691 42.059 0.035 0.000 1.143 503 L HN -0.063 nan 8.230 nan 0.000 0.452 504 P HA -0.054 nan 4.420 nan 0.000 0.264 504 P C -0.399 176.902 177.300 0.002 0.000 1.193 504 P CA -0.431 62.676 63.100 0.011 0.000 0.763 504 P CB 0.480 32.202 31.700 0.037 0.000 0.810 505 L N 6.144 127.359 121.223 -0.012 0.000 2.382 505 L HA 0.110 4.447 4.340 -0.004 0.000 0.259 505 L C -0.529 176.369 176.870 0.046 0.000 1.291 505 L CA 0.012 54.847 54.840 -0.008 0.000 1.176 505 L CB -0.926 41.114 42.059 -0.031 0.000 1.373 505 L HN 0.022 nan 8.230 nan 0.000 0.426 506 V N 7.436 127.380 119.914 0.049 0.000 2.732 506 V HA 0.238 4.355 4.120 -0.004 0.000 0.297 506 V C -0.915 175.211 176.094 0.054 0.000 1.060 506 V CA -1.038 61.294 62.300 0.054 0.000 1.038 506 V CB 1.083 32.936 31.823 0.049 0.000 1.003 506 V HN 0.566 nan 8.190 nan 0.000 0.481 507 P HA -0.196 nan 4.420 nan 0.000 0.217 507 P C 0.223 177.536 177.300 0.022 0.000 1.158 507 P CA 1.391 64.512 63.100 0.035 0.000 0.887 507 P CB 0.295 32.012 31.700 0.028 0.000 0.792 508 Q N -1.044 118.768 119.800 0.019 0.000 2.309 508 Q HA 0.389 4.727 4.340 -0.004 0.000 0.254 508 Q C -1.134 174.875 176.000 0.015 0.000 0.938 508 Q CA -0.414 55.392 55.803 0.006 0.000 0.789 508 Q CB 1.337 30.071 28.738 -0.007 0.000 1.313 508 Q HN -0.107 nan 8.270 nan 0.000 0.438 509 R N 3.581 124.093 120.500 0.021 0.000 2.480 509 R HA 0.592 4.929 4.340 -0.004 0.000 0.306 509 R C -1.213 175.103 176.300 0.028 0.000 0.958 509 R CA -0.637 55.484 56.100 0.036 0.000 0.861 509 R CB 0.974 31.312 30.300 0.062 0.000 1.171 509 R HN 0.618 nan 8.270 nan 0.000 0.445 510 N N 4.572 123.291 118.700 0.033 0.000 2.425 510 N HA 0.352 5.090 4.740 -0.004 0.000 0.268 510 N C -0.762 174.797 175.510 0.083 0.000 0.991 510 N CA -0.285 52.787 53.050 0.036 0.000 0.931 510 N CB 1.535 40.032 38.487 0.016 0.000 1.130 510 N HN 0.502 nan 8.380 nan 0.000 0.493 511 I N 1.728 122.369 120.570 0.119 0.000 2.371 511 I HA 0.232 4.400 4.170 -0.004 0.000 0.282 511 I C -0.043 176.239 176.117 0.274 0.000 1.031 511 I CA -0.259 61.161 61.300 0.200 0.000 1.180 511 I CB 0.526 38.687 38.000 0.269 0.000 1.336 511 I HN 0.313 nan 8.210 nan 0.000 0.467 512 S N 3.553 119.428 115.700 0.291 0.000 2.745 512 S HA 0.715 5.183 4.470 -0.004 0.000 0.292 512 S C -0.092 174.835 174.600 0.545 0.000 1.133 512 S CA -0.664 57.761 58.200 0.375 0.000 0.998 512 S CB 2.056 65.419 63.200 0.273 0.000 1.087 512 S HN 0.532 nan 8.310 nan 0.000 0.551 513 T N 1.052 115.996 114.554 0.649 0.000 2.923 513 T HA 0.671 5.018 4.350 -0.004 0.000 0.311 513 T C -1.416 173.787 174.700 0.838 0.000 1.183 513 T CA -0.771 61.739 62.100 0.683 0.000 1.020 513 T CB 1.125 70.348 68.868 0.591 0.000 1.165 513 T HN 0.910 nan 8.240 nan 0.000 0.482 514 W N 0.190 121.688 121.300 0.331 0.000 2.733 514 W HA 0.663 5.320 4.660 -0.004 0.000 0.441 514 W C 0.089 176.832 176.519 0.373 0.000 1.036 514 W CA -0.184 57.315 57.345 0.256 0.000 1.208 514 W CB -0.101 29.442 29.460 0.137 0.000 1.454 514 W HN 1.269 nan 8.180 nan 0.000 0.610 515 G N 0.469 109.504 108.800 0.393 0.000 2.475 515 G HA2 0.366 4.324 3.960 -0.004 0.000 0.223 515 G HA3 0.366 4.324 3.960 -0.004 0.000 0.223 515 G C -0.162 174.939 174.900 0.335 0.000 1.201 515 G CA 0.876 46.119 45.100 0.238 0.000 0.962 515 G HN 1.909 nan 8.290 nan 0.000 0.586 516 T N -3.989 110.716 114.554 0.253 0.000 2.910 516 T HA 0.670 5.018 4.350 -0.004 0.000 0.287 516 T C 1.351 176.091 174.700 0.067 0.000 1.050 516 T CA 0.861 63.099 62.100 0.229 0.000 1.011 516 T CB 1.416 70.388 68.868 0.174 0.000 1.195 516 T HN 1.162 nan 8.240 nan 0.000 0.540 517 T N 0.871 115.461 114.554 0.059 0.000 2.929 517 T HA 0.016 4.363 4.350 -0.004 0.000 0.271 517 T C 1.741 176.327 174.700 -0.190 0.000 1.085 517 T CA 1.116 63.153 62.100 -0.105 0.000 1.125 517 T CB -0.454 68.424 68.868 0.016 0.000 0.874 517 T HN 0.455 nan 8.240 nan 0.000 0.494 518 L N -0.396 120.757 121.223 -0.117 0.000 2.145 518 L HA 0.119 4.456 4.340 -0.004 0.000 0.201 518 L C 1.133 177.795 176.870 -0.346 0.000 1.075 518 L CA 0.840 55.545 54.840 -0.226 0.000 0.773 518 L CB -0.147 41.791 42.059 -0.201 0.000 0.936 518 L HN 0.315 nan 8.230 nan 0.000 0.451 519 H N 1.170 120.175 119.070 -0.109 0.000 2.572 519 H HA 0.260 4.814 4.556 -0.004 0.000 0.248 519 H C -2.265 172.981 175.328 -0.138 0.000 1.397 519 H CA -2.069 53.918 56.048 -0.102 0.000 1.319 519 H CB -0.025 29.699 29.762 -0.063 0.000 1.452 519 H HN 0.038 nan 8.280 nan 0.000 0.535 520 P HA 0.003 nan 4.420 nan 0.000 0.270 520 P C 0.094 177.389 177.300 -0.009 0.000 1.242 520 P CA -0.029 62.980 63.100 -0.152 0.000 0.768 520 P CB 1.070 32.580 31.700 -0.316 0.000 0.820 521 Q N 3.168 122.907 119.800 -0.103 0.000 2.185 521 Q HA 0.682 5.019 4.340 -0.004 0.000 0.225 521 Q C 0.138 176.040 176.000 -0.163 0.000 0.983 521 Q CA -0.335 55.230 55.803 -0.397 0.000 0.950 521 Q CB 1.260 29.226 28.738 -1.287 0.000 1.176 521 Q HN 0.614 nan 8.270 nan 0.000 0.510 522 F N -2.579 117.019 119.950 -0.588 0.000 2.765 522 F HA 0.470 4.994 4.527 -0.004 0.000 0.313 522 F C -1.649 174.113 175.800 -0.063 0.000 1.136 522 F CA -0.955 56.940 58.000 -0.176 0.000 0.952 522 F CB 1.483 40.404 39.000 -0.133 0.000 1.268 522 F HN 0.492 nan 8.300 nan 0.000 0.441 523 E N 1.966 122.223 120.200 0.096 0.000 2.278 523 E HA 0.199 4.547 4.350 -0.004 0.000 0.272 523 E C -2.268 174.339 176.600 0.012 0.000 0.890 523 E CA -0.593 55.792 56.400 -0.023 0.000 0.770 523 E CB 1.960 31.793 29.700 0.222 0.000 1.212 523 E HN 0.752 nan 8.360 nan 0.000 0.415 524 D N 4.874 125.234 120.400 -0.066 0.000 2.473 524 D HA 0.222 4.860 4.640 -0.004 0.000 0.226 524 D C -1.151 175.178 176.300 0.048 0.000 1.089 524 D CA -0.176 53.834 54.000 0.017 0.000 0.883 524 D CB 0.687 41.516 40.800 0.048 0.000 1.029 524 D HN 0.302 nan 8.370 nan 0.000 0.517 525 K N 2.861 123.293 120.400 0.054 0.000 2.316 525 K HA 0.429 4.747 4.320 -0.004 0.000 0.251 525 K C -1.049 175.577 176.600 0.043 0.000 0.934 525 K CA -0.791 55.521 56.287 0.041 0.000 0.802 525 K CB 1.981 34.496 32.500 0.026 0.000 1.171 525 K HN 0.083 nan 8.250 nan 0.000 0.426 526 V N 3.685 123.622 119.914 0.038 0.000 2.686 526 V HA 0.148 4.266 4.120 -0.004 0.000 0.295 526 V C 0.773 176.878 176.094 0.019 0.000 1.057 526 V CA -0.348 61.972 62.300 0.033 0.000 1.012 526 V CB 1.555 33.399 31.823 0.036 0.000 1.006 526 V HN 0.749 nan 8.190 nan 0.000 0.477 527 V N 1.538 121.461 119.914 0.015 0.000 3.473 527 V HA 0.237 4.354 4.120 -0.004 0.000 0.253 527 V C 0.777 176.875 176.094 0.006 0.000 1.340 527 V CA -0.055 62.248 62.300 0.005 0.000 1.103 527 V CB -0.397 31.425 31.823 -0.003 0.000 0.881 527 V HN 0.948 nan 8.190 nan 0.000 0.451 528 K N 0.000 120.407 120.400 0.011 0.000 2.780 528 K HA 0.000 4.317 4.320 -0.004 0.000 0.191 528 K CA 0.000 56.295 56.287 0.013 0.000 0.838 528 K CB 0.000 32.509 32.500 0.015 0.000 1.064 528 K HN 0.000 nan 8.250 nan 0.000 0.543