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 2pm6_1_B DATA FIRST_RESID 2 DATA SEQUENCE VVIANAHNEL IHDAVLDYYG KRLATCSSDK TIKIFEVEGE THKLIDTLTG DATA SEQUENCE HEGPVWRVDW AHPKFGTILA SCSYDGKVLI WKEENGRWSQ IAVHAVHSAS DATA SEQUENCE VNSVQWAPHE YGPLLLVASS DGKVSVVEFK ENGTTSPIII DAHAIGVNSA DATA SEQUENCE SWAPATXXXX XXXXXXXXSR KFVTGGADNL VKIWKYNSDA QTYVLESTLE DATA SEQUENCE GHSDWVRDVA WSPTVLLRSY LASVSQDRTC IIWTQDNEQG PWKKTLLKEE DATA SEQUENCE KFPDVLWRAS WSLSGNVLAL SGGDNKVTLW KENLEGKWEP A 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.106 176.094 0.020 0.000 1.182 2 V CA 0.000 62.319 62.300 0.032 0.000 1.235 2 V CB 0.000 31.844 31.823 0.035 0.000 1.184 3 V N 5.571 125.505 119.914 0.033 0.000 2.709 3 V HA 0.623 4.743 4.120 -0.000 0.000 0.308 3 V C -0.878 175.214 176.094 -0.004 0.000 1.062 3 V CA -0.505 61.794 62.300 -0.001 0.000 0.901 3 V CB 2.296 34.120 31.823 0.002 0.000 1.003 3 V HN 0.728 nan 8.190 nan 0.000 0.425 4 I N 3.924 124.412 120.570 -0.138 0.000 2.620 4 I HA 0.528 4.698 4.170 -0.000 0.000 0.280 4 I C 0.785 176.774 176.117 -0.214 0.000 1.143 4 I CA -0.120 60.969 61.300 -0.352 0.000 1.163 4 I CB 1.095 38.703 38.000 -0.653 0.000 1.461 4 I HN 0.687 nan 8.210 nan 0.000 0.530 5 A N 3.658 126.439 122.820 -0.066 0.000 2.445 5 A HA 0.314 4.634 4.320 -0.000 0.000 0.242 5 A C 0.907 178.479 177.584 -0.020 0.000 1.075 5 A CA 0.028 52.044 52.037 -0.035 0.000 0.777 5 A CB -0.040 18.964 19.000 0.007 0.000 1.013 5 A HN 0.738 nan 8.150 nan 0.000 0.493 6 N N -0.432 118.253 118.700 -0.025 0.000 2.708 6 N HA -0.207 4.533 4.740 -0.000 0.000 0.255 6 N C 0.754 176.259 175.510 -0.007 0.000 1.046 6 N CA 0.872 53.919 53.050 -0.006 0.000 0.715 6 N CB -1.133 37.364 38.487 0.017 0.000 0.895 6 N HN 0.983 nan 8.380 nan 0.000 0.545 7 A N -0.207 122.577 122.820 -0.059 0.000 2.072 7 A HA 0.012 4.332 4.320 -0.000 0.000 0.216 7 A C 0.645 178.081 177.584 -0.246 0.000 1.156 7 A CA 1.129 53.114 52.037 -0.085 0.000 0.701 7 A CB 0.296 19.114 19.000 -0.302 0.000 0.816 7 A HN 0.563 nan 8.150 nan 0.000 0.458 8 H N -2.551 116.512 119.070 -0.012 0.000 3.016 8 H HA 0.288 4.844 4.556 0.000 0.000 0.362 8 H C -0.192 175.112 175.328 -0.041 0.000 1.233 8 H CA -0.766 55.263 56.048 -0.031 0.000 1.124 8 H CB 1.260 30.977 29.762 -0.075 0.000 1.850 8 H HN 0.146 nan 8.280 nan 0.000 0.549 9 N N 0.229 118.996 118.700 0.112 0.000 2.388 9 N HA -0.017 4.723 4.740 -0.000 0.000 0.176 9 N C -0.027 175.484 175.510 0.002 0.000 1.062 9 N CA 0.386 53.459 53.050 0.038 0.000 0.895 9 N CB 1.130 39.633 38.487 0.027 0.000 1.018 9 N HN 0.517 nan 8.380 nan 0.000 0.456 10 E N 0.923 121.111 120.200 -0.020 0.000 2.280 10 E HA 0.133 4.483 4.350 -0.000 0.000 0.264 10 E C -0.219 176.300 176.600 -0.135 0.000 1.064 10 E CA -0.866 55.486 56.400 -0.080 0.000 0.900 10 E CB 1.719 31.351 29.700 -0.114 0.000 1.123 10 E HN -0.047 nan 8.360 nan 0.000 0.418 11 L N 1.987 123.111 121.223 -0.164 0.000 2.490 11 L HA 0.075 4.415 4.340 -0.000 0.000 0.274 11 L C -0.312 176.254 176.870 -0.506 0.000 1.201 11 L CA 0.577 55.272 54.840 -0.242 0.000 0.869 11 L CB -0.000 41.956 42.059 -0.171 0.000 1.123 11 L HN 0.345 nan 8.230 nan 0.000 0.484 12 I N 5.611 125.938 120.570 -0.405 0.000 2.396 12 I HA 0.185 4.355 4.170 -0.000 0.000 0.292 12 I C 0.493 176.348 176.117 -0.435 0.000 0.999 12 I CA -0.482 60.565 61.300 -0.421 0.000 1.310 12 I CB 0.731 38.635 38.000 -0.160 0.000 1.404 12 I HN 0.629 nan 8.210 nan 0.000 0.496 13 H N 2.346 121.392 119.070 -0.040 0.000 2.827 13 H HA 0.348 4.904 4.556 0.000 0.000 0.269 13 H C -0.649 174.684 175.328 0.008 0.000 1.031 13 H CA 0.007 56.058 56.048 0.005 0.000 1.202 13 H CB 0.752 30.598 29.762 0.141 0.000 1.511 13 H HN 0.547 nan 8.280 nan 0.000 0.517 14 D N -0.080 120.364 120.400 0.073 0.000 2.769 14 D HA 0.518 5.158 4.640 -0.000 0.000 0.219 14 D C -1.343 174.970 176.300 0.021 0.000 1.245 14 D CA -0.423 53.612 54.000 0.058 0.000 0.801 14 D CB 2.002 42.849 40.800 0.079 0.000 1.598 14 D HN 0.150 nan 8.370 nan 0.000 0.485 15 A N 1.961 124.802 122.820 0.034 0.000 2.476 15 A HA 0.631 4.951 4.320 -0.000 0.000 0.280 15 A C -1.560 176.085 177.584 0.101 0.000 1.081 15 A CA -0.498 51.558 52.037 0.032 0.000 0.753 15 A CB 1.022 20.006 19.000 -0.025 0.000 1.248 15 A HN 0.283 nan 8.150 nan 0.000 0.424 16 V N 3.662 123.694 119.914 0.197 0.000 2.588 16 V HA 0.465 4.585 4.120 -0.000 0.000 0.304 16 V C -0.134 176.259 176.094 0.498 0.000 1.042 16 V CA -0.492 62.002 62.300 0.323 0.000 0.877 16 V CB 1.773 33.816 31.823 0.368 0.000 0.996 16 V HN 0.828 nan 8.190 nan 0.000 0.425 17 L N 4.003 125.389 121.223 0.272 0.000 2.357 17 L HA 0.484 4.824 4.340 -0.000 0.000 0.273 17 L C 0.323 177.095 176.870 -0.165 0.000 1.080 17 L CA -0.578 54.302 54.840 0.066 0.000 0.803 17 L CB 1.369 43.444 42.059 0.026 0.000 1.174 17 L HN 0.826 nan 8.230 nan 0.000 0.443 18 D N 0.250 120.250 120.400 -0.667 0.000 2.447 18 D HA -0.106 4.534 4.640 -0.000 0.000 0.265 18 D C 0.970 177.156 176.300 -0.190 0.000 1.250 18 D CA -0.254 53.317 54.000 -0.714 0.000 1.046 18 D CB 0.183 40.279 40.800 -1.173 0.000 1.095 18 D HN 0.478 nan 8.370 nan 0.000 0.555 19 Y N -0.419 119.709 120.300 -0.286 0.000 2.271 19 Y HA -0.290 4.260 4.550 0.000 0.000 0.284 19 Y C 0.984 176.543 175.900 -0.569 0.000 1.189 19 Y CA 1.661 59.487 58.100 -0.456 0.000 1.229 19 Y CB -0.353 37.666 38.460 -0.733 0.000 0.973 19 Y HN 0.392 nan 8.280 nan 0.000 0.537 20 Y N -1.305 118.878 120.300 -0.195 0.000 2.458 20 Y HA 0.357 4.907 4.550 -0.000 0.000 0.256 20 Y C 1.840 177.631 175.900 -0.181 0.000 1.159 20 Y CA -0.060 57.895 58.100 -0.241 0.000 1.261 20 Y CB -0.107 38.260 38.460 -0.155 0.000 1.119 20 Y HN 0.031 nan 8.280 nan 0.000 0.524 21 G N 1.537 110.304 108.800 -0.055 0.000 2.323 21 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.292 21 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.292 21 G C 0.934 175.827 174.900 -0.013 0.000 1.040 21 G CA 1.123 46.198 45.100 -0.042 0.000 0.942 21 G HN 0.496 nan 8.290 nan 0.000 0.506 22 K N -1.074 119.318 120.400 -0.014 0.000 2.548 22 K HA 0.152 4.472 4.320 -0.000 0.000 0.209 22 K C 1.160 177.758 176.600 -0.003 0.000 1.420 22 K CA -0.224 56.062 56.287 -0.000 0.000 0.985 22 K CB 0.569 33.069 32.500 0.000 0.000 1.249 22 K HN 0.260 nan 8.250 nan 0.000 0.557 23 R N 2.331 122.787 120.500 -0.073 0.000 2.233 23 R HA 0.198 4.538 4.340 -0.000 0.000 0.334 23 R C -0.809 175.496 176.300 0.009 0.000 1.037 23 R CA -0.441 55.624 56.100 -0.058 0.000 0.920 23 R CB 0.502 30.677 30.300 -0.210 0.000 1.137 23 R HN 0.021 nan 8.270 nan 0.000 0.492 24 L N 3.454 124.796 121.223 0.197 0.000 2.475 24 L HA 0.624 4.964 4.340 -0.000 0.000 0.253 24 L C -0.902 176.252 176.870 0.473 0.000 1.198 24 L CA 0.289 55.289 54.840 0.268 0.000 0.814 24 L CB 1.517 43.646 42.059 0.117 0.000 1.134 24 L HN 0.812 nan 8.230 nan 0.000 0.478 25 A N 0.910 123.949 122.820 0.365 0.000 2.532 25 A HA 0.639 4.959 4.320 -0.000 0.000 0.296 25 A C -0.656 176.962 177.584 0.057 0.000 1.058 25 A CA 0.018 52.194 52.037 0.232 0.000 0.729 25 A CB 0.990 20.091 19.000 0.169 0.000 1.285 25 A HN 0.831 nan 8.150 nan 0.000 0.396 26 T N -1.639 112.919 114.554 0.006 0.000 2.907 26 T HA 0.857 5.207 4.350 -0.000 0.000 0.290 26 T C -0.070 174.646 174.700 0.025 0.000 1.066 26 T CA -0.270 61.837 62.100 0.011 0.000 1.012 26 T CB 1.164 70.040 68.868 0.013 0.000 1.184 26 T HN 2.328 nan 8.240 nan 0.000 0.522 27 C N 0.182 119.465 119.300 -0.028 0.000 3.171 27 C HA 0.976 5.436 4.460 -0.000 0.000 0.336 27 C C -0.317 174.514 174.990 -0.264 0.000 1.198 27 C CA -0.087 58.845 59.018 -0.144 0.000 1.319 27 C CB 0.864 28.545 27.740 -0.097 0.000 1.682 27 C HN 1.606 nan 8.230 nan 0.000 0.497 28 S N 0.887 116.339 115.700 -0.414 0.000 2.800 28 S HA 0.568 5.038 4.470 -0.000 0.000 0.293 28 S C 0.472 174.890 174.600 -0.304 0.000 1.209 28 S CA 0.225 58.146 58.200 -0.465 0.000 0.884 28 S CB 0.704 63.507 63.200 -0.661 0.000 1.244 28 S HN 1.142 nan 8.310 nan 0.000 0.540 29 S N 1.410 116.963 115.700 -0.246 0.000 2.419 29 S HA -0.113 4.357 4.470 -0.000 0.000 0.235 29 S C 1.311 175.811 174.600 -0.166 0.000 1.019 29 S CA 1.845 59.960 58.200 -0.141 0.000 0.982 29 S CB -1.042 62.127 63.200 -0.053 0.000 0.789 29 S HN 0.918 nan 8.310 nan 0.000 0.490 30 D N 1.201 121.484 120.400 -0.195 0.000 2.411 30 D HA -0.171 4.469 4.640 -0.000 0.000 0.226 30 D C 0.403 176.640 176.300 -0.106 0.000 0.988 30 D CA 0.607 54.531 54.000 -0.127 0.000 0.938 30 D CB -0.751 39.986 40.800 -0.105 0.000 0.883 30 D HN 0.377 nan 8.370 nan 0.000 0.525 31 K N -1.394 118.921 120.400 -0.142 0.000 3.230 31 K HA -0.176 4.144 4.320 -0.000 0.000 0.285 31 K C -0.175 176.401 176.600 -0.040 0.000 1.196 31 K CA 1.127 57.364 56.287 -0.084 0.000 0.838 31 K CB -2.835 29.646 32.500 -0.030 0.000 1.262 31 K HN 0.604 nan 8.250 nan 0.000 0.492 32 T N -2.431 112.063 114.554 -0.100 0.000 2.901 32 T HA 0.776 5.126 4.350 -0.000 0.000 0.293 32 T C -0.364 174.268 174.700 -0.113 0.000 1.084 32 T CA -1.165 60.890 62.100 -0.074 0.000 1.008 32 T CB 2.125 70.995 68.868 0.004 0.000 1.170 32 T HN 0.055 nan 8.240 nan 0.000 0.509 33 I N 1.101 121.558 120.570 -0.188 0.000 2.603 33 I HA 0.570 4.740 4.170 -0.000 0.000 0.300 33 I C -0.075 175.938 176.117 -0.172 0.000 1.017 33 I CA -1.004 60.158 61.300 -0.230 0.000 1.098 33 I CB 1.907 39.576 38.000 -0.552 0.000 1.279 33 I HN 0.766 nan 8.210 nan 0.000 0.437 34 K N 4.858 125.229 120.400 -0.047 0.000 2.443 34 K HA 0.584 4.904 4.320 -0.000 0.000 0.252 34 K C -1.188 175.475 176.600 0.106 0.000 0.933 34 K CA -0.774 55.512 56.287 -0.001 0.000 0.792 34 K CB 2.747 35.342 32.500 0.158 0.000 1.185 34 K HN 0.315 nan 8.250 nan 0.000 0.425 35 I N 3.491 124.036 120.570 -0.040 0.000 2.353 35 I HA 0.385 4.555 4.170 -0.000 0.000 0.293 35 I C -0.238 176.010 176.117 0.218 0.000 0.992 35 I CA -0.392 60.979 61.300 0.119 0.000 1.268 35 I CB -0.089 37.901 38.000 -0.016 0.000 1.387 35 I HN 0.441 nan 8.210 nan 0.000 0.478 36 F N 3.700 123.707 119.950 0.096 0.000 2.611 36 F HA 0.531 5.058 4.527 -0.000 0.000 0.324 36 F C 0.383 176.248 175.800 0.108 0.000 1.061 36 F CA -0.815 57.235 58.000 0.083 0.000 0.954 36 F CB 1.465 40.486 39.000 0.035 0.000 1.301 36 F HN 0.279 nan 8.300 nan 0.000 0.482 37 E N 1.756 122.122 120.200 0.276 0.000 2.325 37 E HA 0.401 4.751 4.350 -0.000 0.000 0.248 37 E C -1.273 175.435 176.600 0.179 0.000 0.912 37 E CA -0.315 56.191 56.400 0.175 0.000 0.782 37 E CB 1.939 31.704 29.700 0.109 0.000 1.264 37 E HN 0.224 nan 8.360 nan 0.000 0.417 38 V N 2.839 122.847 119.914 0.156 0.000 2.539 38 V HA 0.324 4.444 4.120 -0.000 0.000 0.292 38 V C 0.762 176.905 176.094 0.082 0.000 1.045 38 V CA -0.456 61.927 62.300 0.138 0.000 0.945 38 V CB 1.804 33.695 31.823 0.114 0.000 0.993 38 V HN 0.483 nan 8.190 nan 0.000 0.464 39 E N 2.588 122.831 120.200 0.072 0.000 3.980 39 E HA 0.362 4.712 4.350 -0.000 0.000 0.275 39 E C 1.392 178.014 176.600 0.037 0.000 0.939 39 E CA 0.433 56.858 56.400 0.042 0.000 1.170 39 E CB -0.489 29.230 29.700 0.031 0.000 2.606 39 E HN 0.601 nan 8.360 nan 0.000 0.510 40 G N 0.877 109.695 108.800 0.030 0.000 2.688 40 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.211 40 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.211 40 G C 0.457 175.379 174.900 0.037 0.000 1.399 40 G CA 0.273 45.388 45.100 0.026 0.000 0.901 40 G HN 0.171 nan 8.290 nan 0.000 0.555 41 E N 0.640 120.863 120.200 0.038 0.000 3.646 41 E HA 0.224 4.574 4.350 -0.000 0.000 0.211 41 E C -0.206 176.430 176.600 0.061 0.000 1.034 41 E CA -0.121 56.309 56.400 0.051 0.000 1.341 41 E CB 0.906 30.628 29.700 0.037 0.000 1.202 41 E HN 0.448 nan 8.360 nan 0.000 0.447 42 T N -1.918 112.678 114.554 0.069 0.000 2.831 42 T HA 0.547 4.897 4.350 -0.000 0.000 0.287 42 T C -0.499 174.283 174.700 0.137 0.000 1.070 42 T CA -0.734 61.385 62.100 0.032 0.000 1.010 42 T CB 2.341 71.202 68.868 -0.012 0.000 1.264 42 T HN 0.295 nan 8.240 nan 0.000 0.532 43 H N -0.859 118.251 119.070 0.066 0.000 3.043 43 H HA 0.530 5.086 4.556 0.000 0.000 0.317 43 H C -2.042 173.327 175.328 0.068 0.000 1.321 43 H CA -0.945 55.170 56.048 0.111 0.000 1.243 43 H CB 1.434 31.318 29.762 0.203 0.000 1.924 43 H HN 0.904 nan 8.280 nan 0.000 0.527 44 K N 2.908 123.421 120.400 0.188 0.000 2.565 44 K HA 0.273 4.593 4.320 -0.000 0.000 0.249 44 K C -1.129 175.389 176.600 -0.137 0.000 0.958 44 K CA -0.833 55.463 56.287 0.015 0.000 0.806 44 K CB 2.573 35.065 32.500 -0.014 0.000 1.194 44 K HN 0.404 nan 8.250 nan 0.000 0.434 45 L N 4.768 125.790 121.223 -0.335 0.000 2.483 45 L HA 0.081 4.421 4.340 -0.000 0.000 0.275 45 L C 0.345 177.030 176.870 -0.308 0.000 1.220 45 L CA 0.683 55.119 54.840 -0.674 0.000 0.833 45 L CB 0.420 42.134 42.059 -0.575 0.000 1.102 45 L HN 0.782 nan 8.230 nan 0.000 0.490 46 I N 1.430 121.848 120.570 -0.253 0.000 4.592 46 I HA 0.356 4.526 4.170 -0.000 0.000 0.329 46 I C 0.039 176.157 176.117 0.001 0.000 1.309 46 I CA 0.334 61.609 61.300 -0.041 0.000 1.243 46 I CB -0.330 37.730 38.000 0.101 0.000 1.241 46 I HN 0.579 nan 8.210 nan 0.000 0.434 47 D N -0.400 119.935 120.400 -0.107 0.000 2.972 47 D HA 0.181 4.821 4.640 -0.000 0.000 0.294 47 D C -1.257 174.932 176.300 -0.184 0.000 1.211 47 D CA 0.091 54.034 54.000 -0.095 0.000 0.732 47 D CB 1.778 42.557 40.800 -0.035 0.000 1.257 47 D HN -0.239 nan 8.370 nan 0.000 0.435 48 T N 1.445 115.909 114.554 -0.150 0.000 3.050 48 T HA 0.410 4.760 4.350 -0.000 0.000 0.310 48 T C -0.226 174.373 174.700 -0.167 0.000 0.978 48 T CA -0.505 61.503 62.100 -0.153 0.000 1.013 48 T CB 0.514 69.337 68.868 -0.074 0.000 1.000 48 T HN 0.147 nan 8.240 nan 0.000 0.447 49 L N 3.167 124.176 121.223 -0.356 0.000 2.360 49 L HA 0.457 4.797 4.340 -0.000 0.000 0.276 49 L C 0.614 177.356 176.870 -0.213 0.000 1.121 49 L CA -0.123 54.401 54.840 -0.526 0.000 0.845 49 L CB 0.369 41.523 42.059 -1.509 0.000 1.143 49 L HN 0.509 nan 8.230 nan 0.000 0.452 50 T N 1.771 116.430 114.554 0.175 0.000 2.876 50 T HA 0.689 5.039 4.350 -0.000 0.000 0.289 50 T C 0.562 175.468 174.700 0.344 0.000 1.014 50 T CA 0.313 62.539 62.100 0.210 0.000 0.986 50 T CB 2.028 70.969 68.868 0.121 0.000 1.021 50 T HN 0.926 nan 8.240 nan 0.000 0.458 51 G N 1.325 110.237 108.800 0.186 0.000 3.819 51 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.210 51 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.210 51 G C -0.253 174.661 174.900 0.024 0.000 1.018 51 G CA -0.537 44.606 45.100 0.073 0.000 0.882 51 G HN 0.671 nan 8.290 nan 0.000 0.377 52 H N 2.179 121.321 119.070 0.121 0.000 2.964 52 H HA 0.224 4.780 4.556 -0.000 0.000 0.328 52 H C 0.964 176.293 175.328 0.001 0.000 1.030 52 H CA 0.779 56.853 56.048 0.043 0.000 1.445 52 H CB 0.970 30.738 29.762 0.011 0.000 1.449 52 H HN 0.549 nan 8.280 nan 0.000 0.581 53 E N 2.001 122.286 120.200 0.142 0.000 2.494 53 E HA 0.171 4.521 4.350 -0.000 0.000 0.193 53 E C 0.899 177.527 176.600 0.046 0.000 1.074 53 E CA -0.041 56.400 56.400 0.068 0.000 0.867 53 E CB 0.649 30.379 29.700 0.050 0.000 0.924 53 E HN 0.635 nan 8.360 nan 0.000 0.502 54 G N 1.496 110.305 108.800 0.015 0.000 2.682 54 G HA2 0.359 4.319 3.960 -0.000 0.000 0.290 54 G HA3 0.359 4.319 3.960 -0.000 0.000 0.290 54 G C -3.107 171.664 174.900 -0.215 0.000 1.425 54 G CA -1.534 43.546 45.100 -0.033 0.000 0.807 54 G HN -0.251 nan 8.290 nan 0.000 0.482 55 P HA 0.193 nan 4.420 nan 0.000 0.264 55 P C -0.052 176.704 177.300 -0.905 0.000 1.183 55 P CA -0.180 62.572 63.100 -0.580 0.000 0.763 55 P CB 0.851 32.126 31.700 -0.708 0.000 0.807 56 V N 4.789 124.357 119.914 -0.577 0.000 2.432 56 V HA 0.086 4.206 4.120 -0.000 0.000 0.271 56 V C 0.861 176.768 176.094 -0.311 0.000 1.046 56 V CA 0.191 62.188 62.300 -0.506 0.000 0.945 56 V CB 0.430 32.110 31.823 -0.239 0.000 0.992 56 V HN 0.737 nan 8.190 nan 0.000 0.471 57 W N 3.858 125.100 121.300 -0.097 0.000 2.480 57 W HA 0.206 4.866 4.660 -0.000 0.000 0.299 57 W C 1.175 177.666 176.519 -0.047 0.000 1.187 57 W CA -0.379 56.907 57.345 -0.099 0.000 1.347 57 W CB 0.297 29.680 29.460 -0.128 0.000 1.121 57 W HN 0.413 nan 8.180 nan 0.000 0.533 58 R N -0.453 120.150 120.500 0.171 0.000 2.752 58 R HA 0.506 4.846 4.340 -0.000 0.000 0.271 58 R C -1.226 175.097 176.300 0.038 0.000 1.026 58 R CA -0.757 55.403 56.100 0.099 0.000 0.901 58 R CB 2.270 32.625 30.300 0.092 0.000 1.243 58 R HN -0.240 nan 8.270 nan 0.000 0.463 59 V N -1.948 117.979 119.914 0.021 0.000 2.971 59 V HA 0.669 4.789 4.120 -0.000 0.000 0.309 59 V C -1.469 174.635 176.094 0.016 0.000 1.130 59 V CA -0.863 61.421 62.300 -0.027 0.000 0.964 59 V CB 2.378 34.119 31.823 -0.137 0.000 1.029 59 V HN 0.803 nan 8.190 nan 0.000 0.427 60 D N 1.742 122.166 120.400 0.040 0.000 2.855 60 D HA 0.510 5.150 4.640 -0.000 0.000 0.241 60 D C -1.289 175.259 176.300 0.415 0.000 1.277 60 D CA -0.095 54.032 54.000 0.213 0.000 0.918 60 D CB 1.501 42.408 40.800 0.180 0.000 1.462 60 D HN 0.647 nan 8.370 nan 0.000 0.559 61 W N 2.969 124.519 121.300 0.416 0.000 2.218 61 W HA 0.591 5.251 4.660 0.000 0.000 0.326 61 W C 0.738 177.443 176.519 0.310 0.000 1.276 61 W CA -0.560 57.004 57.345 0.364 0.000 1.210 61 W CB 1.015 30.633 29.460 0.263 0.000 1.143 61 W HN 0.424 nan 8.180 nan 0.000 0.563 62 A N 2.384 125.326 122.820 0.203 0.000 2.252 62 A HA 0.263 4.583 4.320 -0.000 0.000 0.305 62 A C -0.430 177.157 177.584 0.005 0.000 1.097 62 A CA -0.591 51.225 52.037 -0.368 0.000 0.849 62 A CB 0.237 18.516 19.000 -1.201 0.000 1.142 62 A HN 0.677 nan 8.150 nan 0.000 0.499 63 H N 0.486 119.514 119.070 -0.070 0.000 2.848 63 H HA 0.128 4.684 4.556 0.000 0.000 0.341 63 H C -1.876 173.425 175.328 -0.045 0.000 1.060 63 H CA -1.354 54.649 56.048 -0.075 0.000 1.444 63 H CB 1.054 30.840 29.762 0.040 0.000 1.446 63 H HN 0.196 nan 8.280 nan 0.000 0.583 64 P HA -0.185 nan 4.420 nan 0.000 0.218 64 P C 1.096 178.470 177.300 0.123 0.000 1.146 64 P CA 2.118 65.223 63.100 0.008 0.000 0.813 64 P CB 0.050 31.692 31.700 -0.096 0.000 0.778 65 K N -1.521 119.042 120.400 0.271 0.000 2.574 65 K HA -0.056 4.264 4.320 -0.000 0.000 0.193 65 K C 0.725 177.031 176.600 -0.491 0.000 1.035 65 K CA 1.162 57.302 56.287 -0.245 0.000 0.982 65 K CB -0.711 31.403 32.500 -0.644 0.000 0.795 65 K HN 0.151 nan 8.250 nan 0.000 0.491 66 F N 0.217 120.143 119.950 -0.040 0.000 2.727 66 F HA 0.340 4.867 4.527 -0.000 0.000 0.302 66 F C 1.201 176.963 175.800 -0.063 0.000 1.107 66 F CA 0.273 58.228 58.000 -0.075 0.000 1.277 66 F CB 1.503 40.422 39.000 -0.135 0.000 1.079 66 F HN 0.298 nan 8.300 nan 0.000 0.594 67 G N -0.256 108.613 108.800 0.115 0.000 2.293 67 G HA2 0.046 4.006 3.960 -0.000 0.000 0.282 67 G HA3 0.046 4.006 3.960 -0.000 0.000 0.282 67 G C -1.014 173.933 174.900 0.078 0.000 1.299 67 G CA -0.885 44.250 45.100 0.058 0.000 1.018 67 G HN -0.221 nan 8.290 nan 0.000 0.478 68 T N 1.251 115.830 114.554 0.042 0.000 3.016 68 T HA 0.598 4.948 4.350 -0.000 0.000 0.335 68 T C -0.251 174.534 174.700 0.141 0.000 1.176 68 T CA 0.158 62.318 62.100 0.099 0.000 0.987 68 T CB 0.010 68.863 68.868 -0.025 0.000 1.073 68 T HN 0.502 nan 8.240 nan 0.000 0.547 69 I N 2.974 123.692 120.570 0.245 0.000 2.797 69 I HA 0.702 4.872 4.170 -0.000 0.000 0.307 69 I C -0.618 175.744 176.117 0.408 0.000 1.033 69 I CA -1.143 60.321 61.300 0.274 0.000 1.071 69 I CB 1.989 40.011 38.000 0.038 0.000 1.255 69 I HN 0.346 nan 8.210 nan 0.000 0.445 70 L N 3.459 124.932 121.223 0.417 0.000 2.445 70 L HA 0.925 5.265 4.340 -0.000 0.000 0.262 70 L C -1.174 175.953 176.870 0.428 0.000 0.974 70 L CA -0.196 54.754 54.840 0.183 0.000 0.822 70 L CB 1.833 43.712 42.059 -0.299 0.000 1.339 70 L HN 0.726 nan 8.230 nan 0.000 0.409 71 A N 2.443 125.502 122.820 0.398 0.000 2.355 71 A HA 0.959 5.279 4.320 -0.000 0.000 0.324 71 A C -0.832 176.855 177.584 0.173 0.000 1.117 71 A CA 0.104 52.344 52.037 0.337 0.000 0.785 71 A CB 1.593 20.649 19.000 0.093 0.000 1.254 71 A HN 0.950 nan 8.150 nan 0.000 0.453 72 S N -0.694 115.155 115.700 0.248 0.000 2.607 72 S HA 0.788 5.258 4.470 -0.000 0.000 0.273 72 S C -0.489 174.253 174.600 0.237 0.000 1.148 72 S CA -0.203 58.118 58.200 0.202 0.000 0.833 72 S CB 0.912 64.247 63.200 0.226 0.000 1.130 72 S HN 2.158 nan 8.310 nan 0.000 0.470 73 C N -0.168 119.173 119.300 0.068 0.000 2.994 73 C HA 0.988 5.448 4.460 -0.000 0.000 0.305 73 C C -0.302 174.514 174.990 -0.290 0.000 1.251 73 C CA -0.396 58.605 59.018 -0.029 0.000 1.478 73 C CB 0.860 28.628 27.740 0.047 0.000 1.922 73 C HN 1.310 nan 8.230 nan 0.000 0.472 74 S N -0.474 114.988 115.700 -0.396 0.000 2.596 74 S HA 0.485 4.955 4.470 -0.000 0.000 0.270 74 S C -0.073 174.360 174.600 -0.280 0.000 1.155 74 S CA -0.331 57.518 58.200 -0.585 0.000 0.827 74 S CB 1.007 63.662 63.200 -0.907 0.000 1.130 74 S HN 1.454 nan 8.310 nan 0.000 0.467 75 Y N 2.214 122.179 120.300 -0.559 0.000 2.425 75 Y HA -0.149 4.402 4.550 0.000 0.000 0.285 75 Y C 1.810 177.688 175.900 -0.037 0.000 1.170 75 Y CA 2.718 60.815 58.100 -0.005 0.000 1.304 75 Y CB -0.203 38.226 38.460 -0.052 0.000 0.972 75 Y HN 0.795 nan 8.280 nan 0.000 0.558 76 D N -1.032 119.278 120.400 -0.150 0.000 2.378 76 D HA -0.018 4.622 4.640 -0.000 0.000 0.227 76 D C 1.570 177.804 176.300 -0.110 0.000 1.012 76 D CA 0.938 54.863 54.000 -0.126 0.000 0.905 76 D CB -0.675 40.119 40.800 -0.011 0.000 0.895 76 D HN 0.442 nan 8.370 nan 0.000 0.532 77 G N 0.736 109.475 108.800 -0.103 0.000 2.246 77 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.273 77 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.273 77 G C -0.109 174.792 174.900 0.002 0.000 1.055 77 G CA 0.540 45.613 45.100 -0.045 0.000 0.851 77 G HN 0.522 nan 8.290 nan 0.000 0.500 78 K N -1.743 118.681 120.400 0.041 0.000 2.522 78 K HA 0.755 5.075 4.320 -0.000 0.000 0.275 78 K C -0.942 175.771 176.600 0.189 0.000 1.006 78 K CA -1.048 55.290 56.287 0.085 0.000 0.890 78 K CB 2.728 35.288 32.500 0.100 0.000 1.475 78 K HN 0.118 nan 8.250 nan 0.000 0.441 79 V N 2.242 122.277 119.914 0.201 0.000 2.638 79 V HA 0.463 4.583 4.120 -0.000 0.000 0.306 79 V C -1.083 175.146 176.094 0.225 0.000 1.052 79 V CA -0.832 61.623 62.300 0.258 0.000 0.885 79 V CB 1.618 33.575 31.823 0.223 0.000 0.999 79 V HN 0.506 nan 8.190 nan 0.000 0.424 80 L N 5.448 126.829 121.223 0.263 0.000 2.341 80 L HA 0.640 4.980 4.340 -0.000 0.000 0.278 80 L C -0.903 176.065 176.870 0.163 0.000 1.005 80 L CA -0.573 54.304 54.840 0.061 0.000 0.818 80 L CB 1.986 43.972 42.059 -0.121 0.000 1.259 80 L HN 0.461 nan 8.230 nan 0.000 0.418 81 I N 1.158 121.709 120.570 -0.031 0.000 2.566 81 I HA 0.433 4.603 4.170 -0.000 0.000 0.303 81 I C -0.795 175.280 176.117 -0.070 0.000 0.983 81 I CA 0.020 61.407 61.300 0.146 0.000 1.235 81 I CB 1.148 39.168 38.000 0.034 0.000 1.386 81 I HN 0.350 nan 8.210 nan 0.000 0.494 82 W N 3.324 124.719 121.300 0.159 0.000 3.033 82 W HA 0.723 5.384 4.660 0.000 0.000 0.336 82 W C -0.443 176.245 176.519 0.280 0.000 1.173 82 W CA -0.773 56.707 57.345 0.226 0.000 1.185 82 W CB 1.337 30.958 29.460 0.268 0.000 1.425 82 W HN 0.222 nan 8.180 nan 0.000 0.536 83 K N 0.948 121.607 120.400 0.430 0.000 2.435 83 K HA 0.391 4.711 4.320 -0.000 0.000 0.251 83 K C -1.037 175.480 176.600 -0.138 0.000 0.954 83 K CA -0.685 55.676 56.287 0.123 0.000 0.820 83 K CB 2.130 34.645 32.500 0.026 0.000 1.292 83 K HN 0.588 nan 8.250 nan 0.000 0.436 84 E N 2.865 122.767 120.200 -0.497 0.000 3.167 84 E HA 0.090 4.440 4.350 -0.000 0.000 0.212 84 E C -1.395 174.991 176.600 -0.356 0.000 1.143 84 E CA -0.153 55.791 56.400 -0.761 0.000 1.002 84 E CB 0.873 29.755 29.700 -1.364 0.000 1.315 84 E HN 0.486 nan 8.360 nan 0.000 0.422 85 E N 2.174 122.254 120.200 -0.200 0.000 2.174 85 E HA 0.171 4.521 4.350 -0.000 0.000 0.282 85 E C -0.071 176.473 176.600 -0.093 0.000 0.992 85 E CA -0.191 56.138 56.400 -0.119 0.000 0.803 85 E CB 0.489 30.144 29.700 -0.074 0.000 1.090 85 E HN 0.461 nan 8.360 nan 0.000 0.396 86 N N 3.091 121.743 118.700 -0.081 0.000 2.936 86 N HA -0.216 4.524 4.740 -0.000 0.000 0.236 86 N C 0.475 175.952 175.510 -0.056 0.000 0.930 86 N CA 1.239 54.255 53.050 -0.056 0.000 0.966 86 N CB -1.085 37.379 38.487 -0.038 0.000 1.090 86 N HN 0.826 nan 8.380 nan 0.000 0.592 87 G N -0.464 108.285 108.800 -0.086 0.000 2.159 87 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.170 87 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.170 87 G C -0.182 174.691 174.900 -0.044 0.000 1.007 87 G CA 0.122 45.182 45.100 -0.066 0.000 0.672 87 G HN 0.468 nan 8.290 nan 0.000 0.507 88 R N -1.228 119.229 120.500 -0.073 0.000 2.535 88 R HA 0.425 4.765 4.340 -0.000 0.000 0.274 88 R C -1.073 175.241 176.300 0.022 0.000 1.090 88 R CA -0.862 55.253 56.100 0.024 0.000 0.930 88 R CB 1.178 31.518 30.300 0.067 0.000 1.223 88 R HN 0.117 nan 8.270 nan 0.000 0.441 89 W N 2.075 123.442 121.300 0.111 0.000 2.266 89 W HA 0.340 5.000 4.660 -0.000 0.000 0.317 89 W C 0.366 176.997 176.519 0.186 0.000 1.310 89 W CA 0.261 57.710 57.345 0.173 0.000 1.207 89 W CB 1.168 30.755 29.460 0.212 0.000 1.199 89 W HN 0.489 nan 8.180 nan 0.000 0.544 90 S N 1.560 117.494 115.700 0.389 0.000 2.546 90 S HA 0.311 4.781 4.470 -0.000 0.000 0.272 90 S C -1.001 173.597 174.600 -0.004 0.000 1.140 90 S CA -1.299 57.010 58.200 0.183 0.000 0.920 90 S CB 1.231 64.478 63.200 0.077 0.000 1.083 90 S HN 0.525 nan 8.310 nan 0.000 0.476 91 Q N 2.310 121.936 119.800 -0.290 0.000 2.283 91 Q HA 0.146 4.486 4.340 -0.000 0.000 0.269 91 Q C 1.261 177.066 176.000 -0.324 0.000 1.187 91 Q CA -0.023 55.418 55.803 -0.604 0.000 0.922 91 Q CB -0.122 28.162 28.738 -0.758 0.000 1.323 91 Q HN 0.820 nan 8.270 nan 0.000 0.432 92 I N -0.819 119.595 120.570 -0.260 0.000 2.235 92 I HA 0.109 4.279 4.170 -0.000 0.000 0.241 92 I C 0.870 176.869 176.117 -0.197 0.000 1.085 92 I CA 0.414 61.602 61.300 -0.186 0.000 1.378 92 I CB -0.077 37.827 38.000 -0.159 0.000 1.076 92 I HN 0.347 nan 8.210 nan 0.000 0.415 93 A N 0.567 123.247 122.820 -0.234 0.000 2.437 93 A HA 0.805 5.125 4.320 -0.000 0.000 0.292 93 A C -0.944 176.565 177.584 -0.125 0.000 1.173 93 A CA -0.501 51.439 52.037 -0.162 0.000 0.785 93 A CB 2.240 21.122 19.000 -0.197 0.000 1.351 93 A HN 0.112 nan 8.150 nan 0.000 0.431 94 V N 0.252 120.156 119.914 -0.018 0.000 2.711 94 V HA 0.576 4.696 4.120 -0.000 0.000 0.304 94 V C -1.853 174.318 176.094 0.128 0.000 1.097 94 V CA -0.379 61.928 62.300 0.011 0.000 0.906 94 V CB 1.830 33.620 31.823 -0.055 0.000 1.015 94 V HN 1.139 nan 8.190 nan 0.000 0.427 95 H N 5.286 124.385 119.070 0.048 0.000 2.539 95 H HA 0.845 5.401 4.556 -0.000 0.000 0.332 95 H C -0.279 175.050 175.328 0.002 0.000 1.031 95 H CA 0.321 56.391 56.048 0.036 0.000 1.206 95 H CB 1.781 31.581 29.762 0.063 0.000 1.446 95 H HN 0.972 nan 8.280 nan 0.000 0.496 96 A N 4.733 127.279 122.820 -0.458 0.000 2.768 96 A HA 0.415 4.735 4.320 -0.000 0.000 0.299 96 A C -0.160 177.155 177.584 -0.448 0.000 1.171 96 A CA -0.054 51.758 52.037 -0.375 0.000 0.759 96 A CB -0.181 18.726 19.000 -0.154 0.000 1.267 96 A HN 0.679 nan 8.150 nan 0.000 0.421 97 V N -1.806 117.705 119.914 -0.672 0.000 3.432 97 V HA 0.343 4.463 4.120 -0.000 0.000 0.298 97 V C 0.336 176.157 176.094 -0.455 0.000 1.464 97 V CA 0.104 62.090 62.300 -0.524 0.000 1.046 97 V CB -0.885 30.620 31.823 -0.531 0.000 0.887 97 V HN 0.680 nan 8.190 nan 0.000 0.441 98 H N 1.767 120.743 119.070 -0.157 0.000 2.483 98 H HA 0.561 5.117 4.556 -0.000 0.000 0.338 98 H C 0.771 176.040 175.328 -0.099 0.000 1.152 98 H CA 0.362 56.344 56.048 -0.109 0.000 1.264 98 H CB 1.963 31.665 29.762 -0.100 0.000 1.510 98 H HN 0.401 nan 8.280 nan 0.000 0.530 99 S N -0.093 115.636 115.700 0.049 0.000 2.583 99 S HA 0.588 5.058 4.470 -0.000 0.000 0.239 99 S C 0.423 174.996 174.600 -0.044 0.000 0.966 99 S CA -0.143 58.048 58.200 -0.015 0.000 0.973 99 S CB 0.063 63.251 63.200 -0.019 0.000 0.794 99 S HN 0.774 nan 8.310 nan 0.000 0.463 100 A N 0.708 123.500 122.820 -0.047 0.000 2.586 100 A HA 0.758 5.078 4.320 -0.000 0.000 0.290 100 A C -0.190 177.332 177.584 -0.102 0.000 1.086 100 A CA -0.510 51.465 52.037 -0.103 0.000 0.665 100 A CB 0.301 19.248 19.000 -0.089 0.000 1.279 100 A HN 0.510 nan 8.150 nan 0.000 0.423 101 S N -0.154 115.468 115.700 -0.130 0.000 2.642 101 S HA 0.234 4.704 4.470 -0.000 0.000 0.308 101 S C 0.065 174.682 174.600 0.028 0.000 1.255 101 S CA 0.082 58.284 58.200 0.003 0.000 1.057 101 S CB -0.446 62.900 63.200 0.243 0.000 0.785 101 S HN 1.289 nan 8.310 nan 0.000 0.500 102 V N 6.840 126.801 119.914 0.078 0.000 2.432 102 V HA 0.267 4.387 4.120 -0.000 0.000 0.275 102 V C 1.036 177.210 176.094 0.134 0.000 1.043 102 V CA -0.404 61.916 62.300 0.034 0.000 0.925 102 V CB 1.322 33.181 31.823 0.060 0.000 0.985 102 V HN 0.978 nan 8.190 nan 0.000 0.466 103 N N 2.410 121.114 118.700 0.005 0.000 2.250 103 N HA 0.077 4.817 4.740 -0.000 0.000 0.190 103 N C 0.300 175.805 175.510 -0.009 0.000 1.116 103 N CA 0.273 53.314 53.050 -0.015 0.000 0.881 103 N CB 1.065 39.446 38.487 -0.177 0.000 1.006 103 N HN 0.711 nan 8.380 nan 0.000 0.491 104 S N -0.484 115.195 115.700 -0.034 0.000 2.550 104 S HA 0.613 5.083 4.470 -0.000 0.000 0.270 104 S C -1.132 173.429 174.600 -0.065 0.000 1.145 104 S CA -0.697 57.479 58.200 -0.039 0.000 0.852 104 S CB 2.695 65.854 63.200 -0.067 0.000 1.119 104 S HN -0.141 nan 8.310 nan 0.000 0.465 105 V N 1.148 121.024 119.914 -0.063 0.000 2.969 105 V HA 0.797 4.917 4.120 -0.000 0.000 0.304 105 V C -1.868 174.155 176.094 -0.118 0.000 1.192 105 V CA -0.094 62.135 62.300 -0.118 0.000 0.962 105 V CB 2.018 33.781 31.823 -0.101 0.000 1.045 105 V HN 1.155 nan 8.190 nan 0.000 0.428 106 Q N 4.141 123.843 119.800 -0.163 0.000 2.378 106 Q HA 0.325 4.665 4.340 -0.000 0.000 0.262 106 Q C -2.114 173.915 176.000 0.047 0.000 0.978 106 Q CA -0.571 55.218 55.803 -0.023 0.000 0.918 106 Q CB 1.702 30.514 28.738 0.123 0.000 1.415 106 Q HN 0.773 nan 8.270 nan 0.000 0.409 107 W N 2.440 123.863 121.300 0.205 0.000 2.266 107 W HA 0.509 5.169 4.660 -0.000 0.000 0.317 107 W C 0.856 177.317 176.519 -0.097 0.000 1.310 107 W CA -0.206 57.188 57.345 0.082 0.000 1.207 107 W CB 0.813 30.304 29.460 0.052 0.000 1.199 107 W HN 0.709 nan 8.180 nan 0.000 0.544 108 A N 5.453 128.110 122.820 -0.271 0.000 2.307 108 A HA 0.331 4.651 4.320 -0.000 0.000 0.271 108 A C -2.200 174.969 177.584 -0.691 0.000 1.188 108 A CA -0.943 50.291 52.037 -1.338 0.000 0.810 108 A CB -0.739 17.245 19.000 -1.693 0.000 1.123 108 A HN 0.429 nan 8.150 nan 0.000 0.509 109 P HA 0.128 nan 4.420 nan 0.000 0.275 109 P C 0.532 177.587 177.300 -0.408 0.000 1.227 109 P CA 0.028 62.766 63.100 -0.604 0.000 0.781 109 P CB 0.270 31.451 31.700 -0.865 0.000 0.906 110 H N 2.032 121.045 119.070 -0.095 0.000 2.518 110 H HA -0.165 4.391 4.556 0.000 0.000 0.294 110 H C 0.446 175.778 175.328 0.006 0.000 1.083 110 H CA 1.453 57.508 56.048 0.012 0.000 1.264 110 H CB -0.223 29.382 29.762 -0.262 0.000 1.370 110 H HN 0.376 nan 8.280 nan 0.000 0.560 111 E N 0.881 120.842 120.200 -0.398 0.000 2.152 111 E HA -0.064 4.286 4.350 -0.000 0.000 0.192 111 E C 1.812 178.506 176.600 0.156 0.000 0.983 111 E CA 0.975 57.299 56.400 -0.127 0.000 0.818 111 E CB -0.335 29.297 29.700 -0.114 0.000 0.758 111 E HN 0.717 nan 8.360 nan 0.000 0.467 112 Y N -0.255 119.959 120.300 -0.144 0.000 2.509 112 Y HA 0.080 4.630 4.550 0.000 0.000 0.293 112 Y C 1.376 177.245 175.900 -0.052 0.000 1.133 112 Y CA -0.205 57.815 58.100 -0.134 0.000 1.283 112 Y CB 0.293 38.586 38.460 -0.277 0.000 1.001 112 Y HN 0.121 nan 8.280 nan 0.000 0.555 113 G N 0.874 109.805 108.800 0.218 0.000 2.447 113 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.220 113 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.220 113 G C -2.802 172.094 174.900 -0.007 0.000 1.261 113 G CA -0.685 44.601 45.100 0.309 0.000 1.000 113 G HN -0.058 nan 8.290 nan 0.000 0.515 114 P HA 0.404 nan 4.420 nan 0.000 0.214 114 P C 0.055 177.364 177.300 0.015 0.000 1.826 114 P CA -0.120 62.626 63.100 -0.590 0.000 0.977 114 P CB -0.173 31.164 31.700 -0.604 0.000 1.930 115 L N 1.713 122.954 121.223 0.030 0.000 2.379 115 L HA 0.435 4.775 4.340 -0.000 0.000 0.269 115 L C 0.293 177.244 176.870 0.135 0.000 1.084 115 L CA -1.054 53.806 54.840 0.032 0.000 0.802 115 L CB 1.359 43.421 42.059 0.005 0.000 1.175 115 L HN 0.093 nan 8.230 nan 0.000 0.448 116 L N 3.124 124.314 121.223 -0.055 0.000 2.385 116 L HA 0.468 4.808 4.340 -0.000 0.000 0.273 116 L C -1.013 175.809 176.870 -0.081 0.000 0.990 116 L CA -0.372 54.329 54.840 -0.231 0.000 0.821 116 L CB 1.804 43.520 42.059 -0.570 0.000 1.279 116 L HN 0.364 nan 8.230 nan 0.000 0.412 117 L N 6.362 127.562 121.223 -0.037 0.000 2.255 117 L HA 0.650 4.990 4.340 -0.000 0.000 0.289 117 L C -1.122 175.541 176.870 -0.345 0.000 1.046 117 L CA -0.016 54.597 54.840 -0.378 0.000 0.816 117 L CB 1.209 42.780 42.059 -0.812 0.000 1.197 117 L HN 0.397 nan 8.230 nan 0.000 0.427 118 V N 4.712 124.443 119.914 -0.306 0.000 2.555 118 V HA 0.881 5.001 4.120 -0.000 0.000 0.302 118 V C -0.015 175.938 176.094 -0.236 0.000 1.038 118 V CA -0.451 61.745 62.300 -0.173 0.000 0.887 118 V CB 1.467 33.319 31.823 0.048 0.000 0.991 118 V HN 0.923 nan 8.190 nan 0.000 0.434 119 A N 3.103 125.774 122.820 -0.248 0.000 2.343 119 A HA 0.891 5.211 4.320 -0.000 0.000 0.316 119 A C -0.405 176.986 177.584 -0.322 0.000 1.104 119 A CA -0.473 51.388 52.037 -0.293 0.000 0.768 119 A CB 1.886 20.752 19.000 -0.224 0.000 1.213 119 A HN 0.816 nan 8.150 nan 0.000 0.456 120 S N 0.787 116.232 115.700 -0.424 0.000 2.570 120 S HA 0.483 4.953 4.470 -0.000 0.000 0.286 120 S C 0.893 175.346 174.600 -0.246 0.000 1.099 120 S CA -0.051 57.934 58.200 -0.359 0.000 0.913 120 S CB 1.703 64.585 63.200 -0.530 0.000 1.085 120 S HN 0.731 nan 8.310 nan 0.000 0.480 121 S N 1.800 117.388 115.700 -0.188 0.000 2.528 121 S HA -0.092 4.378 4.470 -0.000 0.000 0.244 121 S C 1.242 175.759 174.600 -0.139 0.000 0.982 121 S CA 1.249 59.346 58.200 -0.172 0.000 0.953 121 S CB -0.421 62.696 63.200 -0.140 0.000 0.754 121 S HN 0.824 nan 8.310 nan 0.000 0.529 122 D N 0.145 120.467 120.400 -0.130 0.000 2.340 122 D HA 0.118 4.758 4.640 -0.000 0.000 0.220 122 D C 1.304 177.563 176.300 -0.068 0.000 1.039 122 D CA 0.794 54.746 54.000 -0.079 0.000 0.866 122 D CB -0.291 40.487 40.800 -0.038 0.000 0.913 122 D HN 0.399 nan 8.370 nan 0.000 0.523 123 G N 0.481 109.226 108.800 -0.093 0.000 2.199 123 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.254 123 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.254 123 G C 0.234 175.109 174.900 -0.042 0.000 0.982 123 G CA 0.320 45.394 45.100 -0.043 0.000 0.632 123 G HN 0.476 nan 8.290 nan 0.000 0.529 124 K N -0.524 119.819 120.400 -0.094 0.000 2.168 124 K HA 0.782 5.102 4.320 -0.000 0.000 0.239 124 K C -0.461 176.024 176.600 -0.191 0.000 0.999 124 K CA -0.832 55.404 56.287 -0.086 0.000 0.900 124 K CB 2.635 35.159 32.500 0.041 0.000 1.111 124 K HN 0.054 nan 8.250 nan 0.000 0.452 125 V N 1.182 121.003 119.914 -0.155 0.000 2.709 125 V HA 0.353 4.473 4.120 -0.000 0.000 0.308 125 V C -0.971 175.070 176.094 -0.087 0.000 1.062 125 V CA -0.721 61.444 62.300 -0.225 0.000 0.901 125 V CB 2.004 33.594 31.823 -0.388 0.000 1.003 125 V HN 0.971 nan 8.190 nan 0.000 0.425 126 S N 3.130 118.815 115.700 -0.024 0.000 2.513 126 S HA 0.856 5.326 4.470 -0.000 0.000 0.299 126 S C -1.019 173.497 174.600 -0.139 0.000 1.087 126 S CA -0.780 57.437 58.200 0.028 0.000 1.012 126 S CB 1.922 65.270 63.200 0.248 0.000 1.044 126 S HN 0.450 nan 8.310 nan 0.000 0.485 127 V N 2.443 122.288 119.914 -0.115 0.000 2.384 127 V HA 0.629 4.749 4.120 -0.000 0.000 0.287 127 V C -0.657 175.346 176.094 -0.151 0.000 1.020 127 V CA -0.610 61.625 62.300 -0.109 0.000 0.850 127 V CB 1.283 33.144 31.823 0.064 0.000 0.987 127 V HN 0.832 nan 8.190 nan 0.000 0.436 128 V N 4.347 124.103 119.914 -0.263 0.000 2.638 128 V HA 0.523 4.643 4.120 -0.000 0.000 0.306 128 V C -0.264 175.496 176.094 -0.555 0.000 1.052 128 V CA -0.506 61.522 62.300 -0.454 0.000 0.885 128 V CB 2.020 33.384 31.823 -0.766 0.000 0.999 128 V HN 0.994 nan 8.190 nan 0.000 0.424 129 E N 3.259 123.151 120.200 -0.513 0.000 2.263 129 E HA 0.623 4.973 4.350 -0.000 0.000 0.264 129 E C -1.665 174.569 176.600 -0.610 0.000 0.923 129 E CA -0.744 55.349 56.400 -0.511 0.000 0.802 129 E CB 1.878 31.464 29.700 -0.191 0.000 1.228 129 E HN 0.515 nan 8.360 nan 0.000 0.417 130 F N 2.646 122.621 119.950 0.042 0.000 2.311 130 F HA 0.358 4.885 4.527 -0.000 0.000 0.371 130 F C 0.632 176.455 175.800 0.037 0.000 1.083 130 F CA -1.022 57.002 58.000 0.040 0.000 1.113 130 F CB 0.983 40.019 39.000 0.060 0.000 1.349 130 F HN 0.228 nan 8.300 nan 0.000 0.470 131 K N 1.619 122.109 120.400 0.151 0.000 2.414 131 K HA -0.130 4.190 4.320 -0.000 0.000 0.266 131 K C 1.113 177.775 176.600 0.103 0.000 0.976 131 K CA 0.100 56.445 56.287 0.098 0.000 0.884 131 K CB 0.470 33.014 32.500 0.073 0.000 0.959 131 K HN 0.574 nan 8.250 nan 0.000 0.531 132 E N 1.264 121.506 120.200 0.071 0.000 2.153 132 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 132 E C 1.475 178.109 176.600 0.056 0.000 0.988 132 E CA 1.961 58.398 56.400 0.061 0.000 0.811 132 E CB -0.334 29.392 29.700 0.042 0.000 0.746 132 E HN 0.617 nan 8.360 nan 0.000 0.466 133 N N -1.189 117.543 118.700 0.054 0.000 2.409 133 N HA 0.042 4.782 4.740 -0.000 0.000 0.174 133 N C 1.370 176.910 175.510 0.049 0.000 1.037 133 N CA 1.290 54.366 53.050 0.043 0.000 0.898 133 N CB 0.542 39.050 38.487 0.035 0.000 1.010 133 N HN 0.154 nan 8.380 nan 0.000 0.445 134 G N -0.542 108.304 108.800 0.077 0.000 3.638 134 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.196 134 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.196 134 G C 0.398 175.375 174.900 0.128 0.000 1.315 134 G CA 0.007 45.158 45.100 0.084 0.000 0.944 134 G HN 0.670 nan 8.290 nan 0.000 0.434 135 T N 0.702 115.314 114.554 0.097 0.000 2.576 135 T HA 0.410 4.760 4.350 -0.000 0.000 0.351 135 T C 0.482 175.271 174.700 0.147 0.000 1.066 135 T CA 1.466 63.629 62.100 0.106 0.000 1.046 135 T CB 0.675 69.582 68.868 0.065 0.000 0.999 135 T HN 1.685 nan 8.240 nan 0.000 0.544 136 T N -2.252 112.376 114.554 0.124 0.000 2.879 136 T HA 0.550 4.900 4.350 -0.000 0.000 0.290 136 T C -0.448 174.277 174.700 0.042 0.000 0.993 136 T CA -0.824 61.326 62.100 0.085 0.000 0.975 136 T CB 1.692 70.628 68.868 0.113 0.000 0.981 136 T HN 0.704 nan 8.240 nan 0.000 0.439 137 S N 4.601 120.301 115.700 0.000 0.000 2.150 137 S HA 0.465 4.935 4.470 -0.000 0.000 0.171 137 S C -1.826 172.761 174.600 -0.022 0.000 1.620 137 S CA -1.076 57.125 58.200 0.003 0.000 1.190 137 S CB -0.255 62.950 63.200 0.007 0.000 1.102 137 S HN 0.780 nan 8.310 nan 0.000 0.464 138 P HA 0.388 nan 4.420 nan 0.000 0.277 138 P C -0.737 176.569 177.300 0.009 0.000 1.276 138 P CA -0.626 62.451 63.100 -0.037 0.000 0.788 138 P CB 0.582 32.260 31.700 -0.037 0.000 1.114 139 I N 0.808 121.391 120.570 0.022 0.000 2.378 139 I HA 0.392 4.562 4.170 -0.000 0.000 0.291 139 I C 0.325 176.474 176.117 0.054 0.000 0.992 139 I CA -0.746 60.594 61.300 0.067 0.000 1.154 139 I CB 0.885 38.970 38.000 0.142 0.000 1.315 139 I HN 0.265 nan 8.210 nan 0.000 0.448 140 I N 7.405 128.005 120.570 0.050 0.000 2.418 140 I HA 0.496 4.666 4.170 -0.000 0.000 0.287 140 I C -0.230 175.902 176.117 0.025 0.000 1.008 140 I CA -0.680 60.642 61.300 0.037 0.000 1.104 140 I CB 2.076 40.092 38.000 0.027 0.000 1.264 140 I HN 0.470 nan 8.210 nan 0.000 0.438 141 I N 1.408 121.966 120.570 -0.020 0.000 2.689 141 I HA 0.583 4.753 4.170 -0.000 0.000 0.299 141 I C -1.200 174.870 176.117 -0.079 0.000 1.059 141 I CA -0.761 60.506 61.300 -0.054 0.000 1.055 141 I CB 2.273 40.184 38.000 -0.147 0.000 1.243 141 I HN 0.271 nan 8.210 nan 0.000 0.425 142 D N 5.120 125.508 120.400 -0.021 0.000 2.336 142 D HA 0.428 5.068 4.640 -0.000 0.000 0.249 142 D C 0.612 176.920 176.300 0.014 0.000 1.213 142 D CA 0.039 54.039 54.000 0.000 0.000 0.870 142 D CB 1.912 42.731 40.800 0.031 0.000 1.076 142 D HN 0.747 nan 8.370 nan 0.000 0.483 143 A N 3.126 125.921 122.820 -0.041 0.000 2.382 143 A HA 0.106 4.426 4.320 -0.000 0.000 0.228 143 A C 0.297 177.748 177.584 -0.221 0.000 1.217 143 A CA 0.364 52.389 52.037 -0.021 0.000 0.923 143 A CB 0.334 19.177 19.000 -0.262 0.000 0.979 143 A HN 0.548 nan 8.150 nan 0.000 0.515 144 H N -1.828 117.293 119.070 0.086 0.000 3.094 144 H HA 0.493 5.049 4.556 0.000 0.000 0.346 144 H C -0.389 174.938 175.328 -0.002 0.000 1.238 144 H CA -0.380 55.694 56.048 0.043 0.000 1.209 144 H CB 1.445 31.209 29.762 0.004 0.000 1.911 144 H HN 0.261 nan 8.280 nan 0.000 0.540 145 A N 1.853 124.750 122.820 0.129 0.000 2.259 145 A HA 0.560 4.880 4.320 -0.000 0.000 0.278 145 A C 1.138 178.723 177.584 0.002 0.000 1.107 145 A CA 0.169 52.236 52.037 0.051 0.000 0.828 145 A CB 0.186 19.212 19.000 0.044 0.000 1.111 145 A HN 0.669 nan 8.150 nan 0.000 0.498 146 I N -1.672 118.878 120.570 -0.034 0.000 4.473 146 I HA -0.301 3.869 4.170 -0.000 0.000 0.062 146 I C 0.843 176.860 176.117 -0.167 0.000 0.603 146 I CA 2.342 63.581 61.300 -0.102 0.000 0.966 146 I CB -2.153 35.758 38.000 -0.147 0.000 0.870 146 I HN 1.911 nan 8.210 nan 0.000 0.168 147 G N 0.339 109.029 108.800 -0.183 0.000 2.384 147 G HA2 0.546 4.506 3.960 -0.000 0.000 0.300 147 G HA3 0.546 4.506 3.960 -0.000 0.000 0.300 147 G C -1.496 173.265 174.900 -0.233 0.000 1.582 147 G CA -0.111 44.860 45.100 -0.215 0.000 0.875 147 G HN 0.326 nan 8.290 nan 0.000 0.628 148 V N 1.041 120.837 119.914 -0.196 0.000 2.398 148 V HA 0.370 4.490 4.120 -0.000 0.000 0.286 148 V C 0.693 176.649 176.094 -0.230 0.000 1.026 148 V CA -0.554 61.624 62.300 -0.204 0.000 0.868 148 V CB 1.446 33.218 31.823 -0.084 0.000 0.982 148 V HN 0.853 nan 8.190 nan 0.000 0.443 149 N N 1.973 120.529 118.700 -0.241 0.000 2.368 149 N HA 0.124 4.864 4.740 -0.000 0.000 0.178 149 N C 0.424 175.846 175.510 -0.148 0.000 1.076 149 N CA 0.140 53.069 53.050 -0.203 0.000 0.889 149 N CB 0.762 39.130 38.487 -0.200 0.000 1.040 149 N HN 0.607 nan 8.380 nan 0.000 0.463 150 S N -0.462 115.159 115.700 -0.131 0.000 2.615 150 S HA 0.798 5.268 4.470 -0.000 0.000 0.269 150 S C -2.080 172.473 174.600 -0.078 0.000 1.161 150 S CA -0.502 57.645 58.200 -0.088 0.000 0.817 150 S CB 1.761 64.930 63.200 -0.052 0.000 1.131 150 S HN 0.119 nan 8.310 nan 0.000 0.467 151 A N 1.519 124.292 122.820 -0.079 0.000 2.547 151 A HA 0.710 5.030 4.320 -0.000 0.000 0.298 151 A C -1.120 176.402 177.584 -0.104 0.000 1.062 151 A CA -0.506 51.461 52.037 -0.118 0.000 0.748 151 A CB 1.249 20.049 19.000 -0.333 0.000 1.288 151 A HN 0.892 nan 8.150 nan 0.000 0.396 152 S N 0.354 116.058 115.700 0.007 0.000 2.549 152 S HA 0.708 5.178 4.470 -0.000 0.000 0.280 152 S C -1.130 173.566 174.600 0.160 0.000 1.109 152 S CA -0.447 57.823 58.200 0.117 0.000 0.905 152 S CB 0.861 64.236 63.200 0.292 0.000 1.081 152 S HN 0.634 nan 8.310 nan 0.000 0.477 153 W N 1.771 123.155 121.300 0.140 0.000 2.313 153 W HA 0.638 5.298 4.660 -0.000 0.000 0.328 153 W C 0.557 177.014 176.519 -0.103 0.000 1.197 153 W CA -0.391 56.997 57.345 0.072 0.000 1.235 153 W CB 0.604 30.054 29.460 -0.017 0.000 1.158 153 W HN 0.774 nan 8.180 nan 0.000 0.578 154 A N 4.238 126.951 122.820 -0.179 0.000 2.304 154 A HA 0.607 4.927 4.320 -0.000 0.000 0.271 154 A C -2.220 175.112 177.584 -0.420 0.000 1.091 154 A CA -1.321 50.021 52.037 -1.159 0.000 0.812 154 A CB -0.221 17.686 19.000 -1.821 0.000 1.056 154 A HN 0.415 nan 8.150 nan 0.000 0.489 155 P HA 0.325 nan 4.420 nan 0.000 0.272 155 P C -0.258 177.014 177.300 -0.048 0.000 1.254 155 P CA 0.099 63.132 63.100 -0.112 0.000 0.795 155 P CB 0.431 32.124 31.700 -0.011 0.000 1.022 156 A N 0.505 123.321 122.820 -0.007 0.000 2.304 156 A HA 0.400 4.720 4.320 -0.000 0.000 0.271 156 A C 0.490 178.140 177.584 0.109 0.000 1.091 156 A CA -0.077 52.038 52.037 0.130 0.000 0.812 156 A CB -0.686 18.387 19.000 0.120 0.000 1.056 156 A HN 0.533 nan 8.150 nan 0.000 0.489 171 R N 1.430 122.025 120.500 0.159 0.000 2.294 171 R HA 0.706 5.046 4.340 -0.000 0.000 0.319 171 R C -0.844 175.751 176.300 0.492 0.000 0.984 171 R CA -0.326 55.964 56.100 0.316 0.000 0.861 171 R CB 1.333 31.776 30.300 0.239 0.000 1.104 171 R HN 0.221 nan 8.270 nan 0.000 0.451 172 K N 2.748 123.406 120.400 0.431 0.000 2.435 172 K HA 0.528 4.848 4.320 -0.000 0.000 0.251 172 K C -1.237 175.517 176.600 0.256 0.000 0.954 172 K CA -0.820 55.641 56.287 0.289 0.000 0.820 172 K CB 2.051 34.674 32.500 0.204 0.000 1.292 172 K HN 0.400 nan 8.250 nan 0.000 0.436 173 F N -1.861 118.201 119.950 0.186 0.000 2.641 173 F HA 0.573 5.100 4.527 -0.000 0.000 0.308 173 F C -1.510 174.466 175.800 0.294 0.000 1.105 173 F CA -1.234 56.811 58.000 0.075 0.000 0.964 173 F CB 0.713 39.427 39.000 -0.476 0.000 1.294 173 F HN 0.195 nan 8.300 nan 0.000 0.442 174 V N 2.515 122.796 119.914 0.611 0.000 2.483 174 V HA 0.821 4.941 4.120 -0.000 0.000 0.295 174 V C -0.417 175.898 176.094 0.368 0.000 1.035 174 V CA 0.370 62.913 62.300 0.404 0.000 0.896 174 V CB 1.848 33.783 31.823 0.187 0.000 0.986 174 V HN 1.266 nan 8.190 nan 0.000 0.447 175 T N 2.708 117.497 114.554 0.391 0.000 2.942 175 T HA 0.844 5.194 4.350 -0.000 0.000 0.289 175 T C -0.142 174.694 174.700 0.226 0.000 1.044 175 T CA -0.352 61.951 62.100 0.339 0.000 1.023 175 T CB 1.814 71.012 68.868 0.549 0.000 1.123 175 T HN 1.252 nan 8.240 nan 0.000 0.512 176 G N -0.201 108.613 108.800 0.022 0.000 2.782 176 G HA2 0.620 4.580 3.960 -0.000 0.000 0.280 176 G HA3 0.620 4.580 3.960 -0.000 0.000 0.280 176 G C -0.094 174.515 174.900 -0.485 0.000 1.526 176 G CA -0.499 44.497 45.100 -0.172 0.000 1.083 176 G HN 1.001 nan 8.290 nan 0.000 0.552 177 G N 0.210 108.436 108.800 -0.957 0.000 2.531 177 G HA2 0.588 4.548 3.960 -0.000 0.000 0.313 177 G HA3 0.588 4.548 3.960 -0.000 0.000 0.313 177 G C 0.844 175.505 174.900 -0.399 0.000 1.238 177 G CA 0.158 44.727 45.100 -0.885 0.000 0.994 177 G HN 1.164 nan 8.290 nan 0.000 0.493 178 A N -0.608 121.986 122.820 -0.376 0.000 2.337 178 A HA 0.233 4.553 4.320 -0.000 0.000 0.227 178 A C 1.108 178.600 177.584 -0.154 0.000 1.259 178 A CA 0.891 52.664 52.037 -0.440 0.000 0.870 178 A CB -0.115 18.343 19.000 -0.903 0.000 0.927 178 A HN 0.510 nan 8.150 nan 0.000 0.497 179 D N -1.238 119.126 120.400 -0.061 0.000 2.368 179 D HA 0.027 4.667 4.640 -0.000 0.000 0.218 179 D C 0.330 176.685 176.300 0.093 0.000 1.112 179 D CA 0.066 54.098 54.000 0.053 0.000 0.834 179 D CB -1.131 39.720 40.800 0.086 0.000 0.953 179 D HN 0.541 nan 8.370 nan 0.000 0.505 180 N N -1.009 117.749 118.700 0.097 0.000 2.936 180 N HA -0.174 4.566 4.740 -0.000 0.000 0.236 180 N C -0.523 175.071 175.510 0.140 0.000 0.930 180 N CA 0.407 53.538 53.050 0.135 0.000 0.966 180 N CB -1.251 37.326 38.487 0.150 0.000 1.090 180 N HN 0.270 nan 8.380 nan 0.000 0.592 181 L N 1.181 122.460 121.223 0.093 0.000 2.399 181 L HA 0.636 4.976 4.340 -0.000 0.000 0.265 181 L C 0.490 177.402 176.870 0.070 0.000 1.089 181 L CA -0.797 54.099 54.840 0.094 0.000 0.802 181 L CB 1.292 43.420 42.059 0.116 0.000 1.180 181 L HN -0.188 nan 8.230 nan 0.000 0.454 182 V N 1.561 121.455 119.914 -0.034 0.000 2.628 182 V HA 0.481 4.601 4.120 -0.000 0.000 0.306 182 V C -0.376 175.579 176.094 -0.232 0.000 1.045 182 V CA -0.728 61.480 62.300 -0.153 0.000 0.905 182 V CB 1.975 33.533 31.823 -0.442 0.000 0.997 182 V HN 0.669 nan 8.190 nan 0.000 0.436 183 K N 4.186 124.500 120.400 -0.142 0.000 2.535 183 K HA 0.591 4.911 4.320 -0.000 0.000 0.250 183 K C -1.656 174.729 176.600 -0.357 0.000 0.948 183 K CA -0.664 55.441 56.287 -0.303 0.000 0.796 183 K CB 2.368 34.719 32.500 -0.248 0.000 1.216 183 K HN 0.385 nan 8.250 nan 0.000 0.432 184 I N 2.088 122.333 120.570 -0.541 0.000 2.396 184 I HA 0.339 4.509 4.170 -0.000 0.000 0.292 184 I C -0.880 174.919 176.117 -0.530 0.000 0.999 184 I CA -0.060 61.031 61.300 -0.349 0.000 1.310 184 I CB 0.415 38.260 38.000 -0.259 0.000 1.404 184 I HN 0.420 nan 8.210 nan 0.000 0.496 185 W N 5.485 126.591 121.300 -0.324 0.000 2.819 185 W HA 0.692 5.352 4.660 -0.000 0.000 0.337 185 W C -0.241 176.138 176.519 -0.234 0.000 1.077 185 W CA -0.801 56.266 57.345 -0.463 0.000 1.226 185 W CB 1.325 30.100 29.460 -1.142 0.000 1.419 185 W HN 0.228 nan 8.180 nan 0.000 0.502 186 K N 1.861 122.398 120.400 0.228 0.000 2.422 186 K HA 0.370 4.690 4.320 -0.000 0.000 0.251 186 K C -1.555 175.212 176.600 0.278 0.000 0.933 186 K CA -0.961 55.495 56.287 0.282 0.000 0.798 186 K CB 1.938 34.530 32.500 0.153 0.000 1.238 186 K HN 0.482 nan 8.250 nan 0.000 0.428 187 Y N 3.245 123.531 120.300 -0.022 0.000 2.346 187 Y HA 0.247 4.797 4.550 0.000 0.000 0.330 187 Y C -0.491 175.310 175.900 -0.165 0.000 1.178 187 Y CA -0.116 57.741 58.100 -0.404 0.000 1.331 187 Y CB 0.753 38.815 38.460 -0.664 0.000 1.253 187 Y HN 0.631 nan 8.280 nan 0.000 0.529 188 N N 3.032 121.105 118.700 -1.044 0.000 2.258 188 N HA 0.181 4.921 4.740 -0.000 0.000 0.299 188 N C -0.461 174.488 175.510 -0.935 0.000 1.047 188 N CA -0.240 52.373 53.050 -0.728 0.000 0.814 188 N CB 2.208 40.493 38.487 -0.336 0.000 1.413 188 N HN 0.740 nan 8.380 nan 0.000 0.478 189 S N 1.990 117.370 115.700 -0.533 0.000 2.345 189 S HA -0.085 4.385 4.470 -0.000 0.000 0.219 189 S C 0.296 174.784 174.600 -0.187 0.000 1.031 189 S CA 1.095 59.110 58.200 -0.308 0.000 0.984 189 S CB -0.205 62.908 63.200 -0.144 0.000 0.874 189 S HN 0.685 nan 8.310 nan 0.000 0.451 190 D N 1.039 121.350 120.400 -0.148 0.000 2.370 190 D HA 0.310 4.950 4.640 -0.000 0.000 0.256 190 D C 0.767 177.016 176.300 -0.086 0.000 1.197 190 D CA 0.466 54.412 54.000 -0.090 0.000 0.922 190 D CB -0.021 40.737 40.800 -0.071 0.000 0.911 190 D HN 0.375 nan 8.370 nan 0.000 0.517 191 A N -0.641 122.109 122.820 -0.118 0.000 2.414 191 A HA 0.034 4.354 4.320 -0.000 0.000 0.165 191 A C 0.770 178.327 177.584 -0.044 0.000 1.718 191 A CA -0.237 51.754 52.037 -0.076 0.000 1.268 191 A CB 0.477 19.425 19.000 -0.087 0.000 1.547 191 A HN -0.027 nan 8.150 nan 0.000 0.462 192 Q N 0.170 119.918 119.800 -0.086 0.000 2.481 192 Q HA -0.184 4.156 4.340 -0.000 0.000 0.272 192 Q C 0.038 176.191 176.000 0.255 0.000 1.157 192 Q CA 1.702 57.570 55.803 0.109 0.000 0.935 192 Q CB -2.333 26.467 28.738 0.103 0.000 1.338 192 Q HN 0.782 nan 8.270 nan 0.000 0.494 193 T N -1.866 112.771 114.554 0.138 0.000 2.792 193 T HA 0.549 4.899 4.350 -0.000 0.000 0.303 193 T C -1.552 173.259 174.700 0.185 0.000 1.310 193 T CA -0.548 61.699 62.100 0.244 0.000 1.007 193 T CB 0.953 69.920 68.868 0.165 0.000 1.335 193 T HN 0.113 nan 8.240 nan 0.000 0.504 194 Y N 1.775 122.267 120.300 0.321 0.000 2.393 194 Y HA 0.468 5.018 4.550 0.000 0.000 0.338 194 Y C 0.664 176.741 175.900 0.296 0.000 1.029 194 Y CA -0.190 58.087 58.100 0.295 0.000 1.239 194 Y CB 0.830 39.439 38.460 0.248 0.000 1.170 194 Y HN 0.444 nan 8.280 nan 0.000 0.515 195 V N 2.900 123.025 119.914 0.351 0.000 2.630 195 V HA 0.385 4.505 4.120 -0.000 0.000 0.305 195 V C -0.361 175.817 176.094 0.141 0.000 1.046 195 V CA -1.466 60.993 62.300 0.264 0.000 0.934 195 V CB 1.624 33.490 31.823 0.071 0.000 1.003 195 V HN 0.590 nan 8.190 nan 0.000 0.451 196 L N 2.569 123.708 121.223 -0.140 0.000 2.638 196 L HA 0.213 4.553 4.340 -0.000 0.000 0.273 196 L C 1.235 177.866 176.870 -0.398 0.000 1.147 196 L CA 0.936 55.348 54.840 -0.714 0.000 0.941 196 L CB -0.091 41.527 42.059 -0.735 0.000 1.251 196 L HN 1.007 nan 8.230 nan 0.000 0.479 197 E N 1.890 121.863 120.200 -0.378 0.000 2.140 197 E HA 0.094 4.444 4.350 -0.000 0.000 0.191 197 E C -0.311 176.188 176.600 -0.169 0.000 0.973 197 E CA 0.445 56.739 56.400 -0.178 0.000 0.829 197 E CB 0.425 30.091 29.700 -0.057 0.000 0.781 197 E HN 0.736 nan 8.360 nan 0.000 0.466 198 S N -0.725 114.810 115.700 -0.276 0.000 2.537 198 S HA 0.337 4.807 4.470 -0.000 0.000 0.270 198 S C -1.151 173.237 174.600 -0.354 0.000 1.142 198 S CA -0.839 57.229 58.200 -0.220 0.000 0.870 198 S CB 2.152 65.315 63.200 -0.061 0.000 1.112 198 S HN -0.010 nan 8.310 nan 0.000 0.466 199 T N 2.865 117.256 114.554 -0.273 0.000 2.779 199 T HA 0.560 4.910 4.350 -0.000 0.000 0.280 199 T C -0.753 173.783 174.700 -0.274 0.000 0.987 199 T CA -0.502 61.430 62.100 -0.281 0.000 0.966 199 T CB 0.327 69.080 68.868 -0.192 0.000 0.933 199 T HN 0.394 nan 8.240 nan 0.000 0.442 200 L N 3.393 124.364 121.223 -0.420 0.000 2.298 200 L HA 0.500 4.840 4.340 -0.000 0.000 0.284 200 L C 0.384 177.103 176.870 -0.252 0.000 1.013 200 L CA -0.738 53.771 54.840 -0.551 0.000 0.824 200 L CB 1.324 42.442 42.059 -1.569 0.000 1.221 200 L HN 0.527 nan 8.230 nan 0.000 0.418 201 E N 1.852 122.075 120.200 0.038 0.000 2.216 201 E HA 0.545 4.895 4.350 -0.000 0.000 0.279 201 E C 0.506 177.268 176.600 0.270 0.000 0.997 201 E CA -0.083 56.393 56.400 0.126 0.000 0.817 201 E CB 2.090 31.835 29.700 0.076 0.000 1.096 201 E HN 0.859 nan 8.360 nan 0.000 0.393 202 G N 2.667 111.562 108.800 0.158 0.000 4.491 202 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.216 202 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.216 202 G C -0.219 174.570 174.900 -0.185 0.000 0.705 202 G CA -0.415 44.678 45.100 -0.011 0.000 0.832 202 G HN 0.462 nan 8.290 nan 0.000 0.602 203 H N 0.802 119.939 119.070 0.112 0.000 2.529 203 H HA 0.552 5.108 4.556 -0.000 0.000 0.348 203 H C 0.551 175.897 175.328 0.031 0.000 1.152 203 H CA 0.287 56.365 56.048 0.051 0.000 1.202 203 H CB 2.141 31.937 29.762 0.056 0.000 1.562 203 H HN 0.133 nan 8.280 nan 0.000 0.515 204 S N 0.383 116.162 115.700 0.133 0.000 2.539 204 S HA 0.142 4.612 4.470 -0.000 0.000 0.221 204 S C 0.247 174.863 174.600 0.026 0.000 0.987 204 S CA -0.326 57.909 58.200 0.058 0.000 0.929 204 S CB 0.661 63.871 63.200 0.018 0.000 0.832 204 S HN 0.535 nan 8.310 nan 0.000 0.492 205 D N -0.442 119.979 120.400 0.034 0.000 2.615 205 D HA 0.280 4.920 4.640 -0.000 0.000 0.267 205 D C -1.085 175.253 176.300 0.063 0.000 1.236 205 D CA -0.628 53.349 54.000 -0.039 0.000 0.839 205 D CB 0.934 41.620 40.800 -0.190 0.000 1.380 205 D HN -0.002 nan 8.370 nan 0.000 0.433 206 W N 0.699 121.924 121.300 -0.124 0.000 2.651 206 W HA 0.035 4.695 4.660 -0.000 0.000 0.329 206 W C 0.204 176.576 176.519 -0.245 0.000 1.077 206 W CA -0.410 56.837 57.345 -0.163 0.000 1.270 206 W CB -0.609 28.751 29.460 -0.167 0.000 1.138 206 W HN -0.073 nan 8.180 nan 0.000 0.558 207 V N 6.310 126.205 119.914 -0.031 0.000 2.383 207 V HA 0.224 4.344 4.120 -0.000 0.000 0.275 207 V C 1.268 177.263 176.094 -0.164 0.000 1.036 207 V CA -0.735 61.454 62.300 -0.185 0.000 0.889 207 V CB 1.300 33.041 31.823 -0.136 0.000 0.985 207 V HN 0.444 nan 8.190 nan 0.000 0.459 208 R N 1.920 122.299 120.500 -0.202 0.000 2.156 208 R HA 0.247 4.587 4.340 -0.000 0.000 0.207 208 R C 0.056 176.297 176.300 -0.098 0.000 1.040 208 R CA 0.470 56.482 56.100 -0.147 0.000 1.013 208 R CB 0.120 30.289 30.300 -0.218 0.000 0.931 208 R HN 0.809 nan 8.270 nan 0.000 0.465 209 D N -1.176 119.161 120.400 -0.105 0.000 2.623 209 D HA 0.286 4.926 4.640 -0.000 0.000 0.241 209 D C -1.635 174.646 176.300 -0.032 0.000 1.241 209 D CA -0.497 53.471 54.000 -0.055 0.000 0.788 209 D CB 2.282 43.063 40.800 -0.032 0.000 1.413 209 D HN -0.162 nan 8.370 nan 0.000 0.429 210 V N -0.781 119.143 119.914 0.017 0.000 2.733 210 V HA 1.002 5.122 4.120 -0.000 0.000 0.306 210 V C -1.138 175.040 176.094 0.141 0.000 1.084 210 V CA -0.817 61.526 62.300 0.072 0.000 0.905 210 V CB 1.246 33.111 31.823 0.070 0.000 1.010 210 V HN 0.803 nan 8.190 nan 0.000 0.424 211 A N 4.887 127.834 122.820 0.211 0.000 2.343 211 A HA 0.725 5.045 4.320 -0.000 0.000 0.308 211 A C -1.195 176.782 177.584 0.655 0.000 1.092 211 A CA -0.427 51.831 52.037 0.367 0.000 0.751 211 A CB 1.472 20.599 19.000 0.211 0.000 1.203 211 A HN 1.252 nan 8.150 nan 0.000 0.452 212 W N 3.736 125.293 121.300 0.427 0.000 2.316 212 W HA 0.458 5.118 4.660 -0.000 0.000 0.308 212 W C 0.266 176.946 176.519 0.269 0.000 1.106 212 W CA -0.480 57.080 57.345 0.358 0.000 1.262 212 W CB 1.572 31.197 29.460 0.274 0.000 1.233 212 W HN 0.707 nan 8.180 nan 0.000 0.447 213 S N 7.190 123.011 115.700 0.202 0.000 2.562 213 S HA 0.129 4.599 4.470 -0.000 0.000 0.281 213 S C -0.986 173.714 174.600 0.166 0.000 1.333 213 S CA -0.782 57.177 58.200 -0.403 0.000 1.052 213 S CB 1.172 63.528 63.200 -1.407 0.000 0.884 213 S HN 0.462 nan 8.310 nan 0.000 0.506 214 P HA 0.064 nan 4.420 nan 0.000 0.249 214 P C 0.459 177.830 177.300 0.118 0.000 1.229 214 P CA 0.015 63.206 63.100 0.151 0.000 0.788 214 P CB -0.372 31.425 31.700 0.162 0.000 1.072 215 T N 0.668 115.264 114.554 0.070 0.000 2.923 215 T HA 0.019 4.369 4.350 -0.000 0.000 0.304 215 T C 1.020 175.799 174.700 0.132 0.000 1.044 215 T CA 0.138 62.281 62.100 0.072 0.000 1.141 215 T CB 0.059 68.933 68.868 0.010 0.000 1.023 215 T HN -0.209 nan 8.240 nan 0.000 0.533 216 V N 6.858 126.838 119.914 0.111 0.000 3.331 216 V HA 0.248 4.368 4.120 -0.000 0.000 0.332 216 V C 0.902 177.063 176.094 0.112 0.000 1.341 216 V CA 0.032 62.399 62.300 0.112 0.000 1.218 216 V CB -0.993 30.884 31.823 0.089 0.000 1.152 216 V HN 0.687 nan 8.190 nan 0.000 0.445 217 L N -0.241 121.061 121.223 0.133 0.000 2.439 217 L HA 0.317 4.657 4.340 -0.000 0.000 0.261 217 L C 1.599 178.544 176.870 0.125 0.000 1.153 217 L CA -0.471 54.444 54.840 0.126 0.000 0.808 217 L CB 1.125 43.276 42.059 0.152 0.000 1.126 217 L HN 0.168 nan 8.230 nan 0.000 0.460 218 L N 0.265 121.540 121.223 0.087 0.000 2.010 218 L HA -0.216 4.124 4.340 -0.000 0.000 0.219 218 L C 1.554 178.453 176.870 0.048 0.000 1.077 218 L CA 1.480 56.356 54.840 0.059 0.000 0.773 218 L CB -0.664 41.413 42.059 0.031 0.000 0.892 218 L HN 0.604 nan 8.230 nan 0.000 0.436 219 R N 0.895 121.417 120.500 0.036 0.000 2.537 219 R HA 0.133 4.473 4.340 -0.000 0.000 0.280 219 R C -0.526 175.767 176.300 -0.011 0.000 1.058 219 R CA -0.043 56.019 56.100 -0.064 0.000 1.057 219 R CB 0.673 30.885 30.300 -0.146 0.000 0.973 219 R HN 0.078 nan 8.270 nan 0.000 0.438 220 S N 2.885 118.537 115.700 -0.080 0.000 2.541 220 S HA 0.382 4.852 4.470 -0.000 0.000 0.283 220 S C -1.396 173.165 174.600 -0.066 0.000 1.196 220 S CA -0.425 57.852 58.200 0.127 0.000 1.062 220 S CB 0.881 64.258 63.200 0.295 0.000 1.009 220 S HN 0.444 nan 8.310 nan 0.000 0.502 221 Y N 1.456 121.795 120.300 0.065 0.000 2.376 221 Y HA 0.588 5.139 4.550 0.000 0.000 0.340 221 Y C -0.149 175.719 175.900 -0.053 0.000 0.965 221 Y CA -0.748 57.367 58.100 0.025 0.000 1.078 221 Y CB 1.032 39.381 38.460 -0.184 0.000 1.193 221 Y HN 0.386 nan 8.280 nan 0.000 0.452 222 L N 2.801 124.189 121.223 0.276 0.000 2.354 222 L HA 0.956 5.296 4.340 -0.000 0.000 0.269 222 L C -0.695 176.483 176.870 0.512 0.000 1.005 222 L CA -1.229 53.751 54.840 0.234 0.000 0.819 222 L CB 2.195 44.175 42.059 -0.131 0.000 1.311 222 L HN 0.723 nan 8.230 nan 0.000 0.423 223 A N 1.367 124.465 122.820 0.462 0.000 2.385 223 A HA 0.704 5.024 4.320 -0.000 0.000 0.290 223 A C -0.614 177.063 177.584 0.155 0.000 1.094 223 A CA -0.472 51.697 52.037 0.221 0.000 0.729 223 A CB 1.531 20.463 19.000 -0.114 0.000 1.194 223 A HN 0.620 nan 8.150 nan 0.000 0.442 224 S N 1.056 116.883 115.700 0.212 0.000 2.501 224 S HA 0.816 5.286 4.470 -0.000 0.000 0.301 224 S C -0.631 173.997 174.600 0.047 0.000 1.096 224 S CA -0.717 57.603 58.200 0.200 0.000 1.063 224 S CB 1.722 65.217 63.200 0.492 0.000 1.042 224 S HN 0.880 nan 8.310 nan 0.000 0.494 225 V N 1.770 121.611 119.914 -0.121 0.000 2.680 225 V HA 0.840 4.960 4.120 -0.000 0.000 0.309 225 V C -0.148 175.698 176.094 -0.412 0.000 1.052 225 V CA -0.270 61.878 62.300 -0.253 0.000 0.908 225 V CB 2.095 33.776 31.823 -0.235 0.000 1.001 225 V HN 1.094 nan 8.190 nan 0.000 0.431 226 S N 2.251 117.662 115.700 -0.482 0.000 2.627 226 S HA 0.380 4.850 4.470 -0.000 0.000 0.283 226 S C 0.283 174.626 174.600 -0.428 0.000 1.127 226 S CA -0.427 57.466 58.200 -0.511 0.000 0.863 226 S CB 2.097 64.846 63.200 -0.752 0.000 1.121 226 S HN 0.738 nan 8.310 nan 0.000 0.479 227 Q N 0.931 120.503 119.800 -0.379 0.000 2.508 227 Q HA -0.056 4.284 4.340 -0.000 0.000 0.214 227 Q C 0.736 176.561 176.000 -0.293 0.000 0.979 227 Q CA 2.061 57.627 55.803 -0.395 0.000 0.911 227 Q CB -0.143 28.384 28.738 -0.351 0.000 0.969 227 Q HN 0.730 nan 8.270 nan 0.000 0.504 228 D N -1.303 118.967 120.400 -0.217 0.000 2.328 228 D HA -0.028 4.612 4.640 -0.000 0.000 0.221 228 D C -0.345 175.903 176.300 -0.087 0.000 1.072 228 D CA -0.077 53.848 54.000 -0.125 0.000 0.850 228 D CB -0.105 40.670 40.800 -0.042 0.000 0.922 228 D HN 0.214 nan 8.370 nan 0.000 0.516 229 R N -0.728 119.698 120.500 -0.123 0.000 3.418 229 R HA -0.117 4.223 4.340 -0.000 0.000 0.274 229 R C -0.590 175.761 176.300 0.085 0.000 1.108 229 R CA 1.068 57.146 56.100 -0.037 0.000 0.741 229 R CB -2.998 27.305 30.300 0.004 0.000 1.223 229 R HN 0.575 nan 8.270 nan 0.000 0.434 230 T N -3.948 110.626 114.554 0.035 0.000 2.894 230 T HA 0.568 4.918 4.350 -0.000 0.000 0.309 230 T C -0.428 174.291 174.700 0.032 0.000 1.208 230 T CA -0.621 61.542 62.100 0.105 0.000 1.016 230 T CB 2.474 71.386 68.868 0.074 0.000 1.192 230 T HN 0.288 nan 8.240 nan 0.000 0.491 231 C N 3.168 122.474 119.300 0.010 0.000 2.417 231 C HA 0.858 5.318 4.460 -0.000 0.000 0.324 231 C C -0.713 174.204 174.990 -0.121 0.000 1.240 231 C CA -0.814 58.145 59.018 -0.098 0.000 1.632 231 C CB -0.885 26.697 27.740 -0.264 0.000 2.241 231 C HN 0.925 nan 8.230 nan 0.000 0.499 232 I N 5.730 126.238 120.570 -0.103 0.000 2.465 232 I HA 0.420 4.590 4.170 -0.000 0.000 0.291 232 I C -0.832 175.092 176.117 -0.322 0.000 1.014 232 I CA -0.530 60.574 61.300 -0.328 0.000 1.093 232 I CB 1.787 39.417 38.000 -0.618 0.000 1.267 232 I HN 0.456 nan 8.210 nan 0.000 0.431 233 I N 5.529 125.908 120.570 -0.319 0.000 2.307 233 I HA 0.210 4.380 4.170 -0.000 0.000 0.289 233 I C -0.867 175.235 176.117 -0.026 0.000 1.021 233 I CA -0.137 61.126 61.300 -0.063 0.000 1.224 233 I CB 0.390 38.408 38.000 0.030 0.000 1.376 233 I HN 0.330 nan 8.210 nan 0.000 0.470 234 W N 5.613 126.992 121.300 0.131 0.000 2.390 234 W HA 0.631 5.291 4.660 -0.000 0.000 0.312 234 W C 0.322 177.001 176.519 0.267 0.000 1.123 234 W CA -0.490 56.951 57.345 0.159 0.000 1.202 234 W CB 1.336 30.806 29.460 0.017 0.000 1.251 234 W HN 0.478 nan 8.180 nan 0.000 0.511 235 T N -0.041 114.777 114.554 0.439 0.000 2.906 235 T HA 0.577 4.927 4.350 -0.000 0.000 0.295 235 T C -1.110 173.527 174.700 -0.105 0.000 1.061 235 T CA -1.108 61.056 62.100 0.107 0.000 1.000 235 T CB 2.143 70.924 68.868 -0.145 0.000 1.103 235 T HN 0.480 nan 8.240 nan 0.000 0.486 236 Q N 1.068 120.587 119.800 -0.467 0.000 2.337 236 Q HA 0.276 4.616 4.340 -0.000 0.000 0.260 236 Q C -0.487 175.259 176.000 -0.423 0.000 0.982 236 Q CA -0.622 54.748 55.803 -0.721 0.000 0.734 236 Q CB 1.415 29.179 28.738 -1.624 0.000 1.272 236 Q HN 0.676 nan 8.270 nan 0.000 0.461 237 D N 2.456 122.684 120.400 -0.286 0.000 2.133 237 D HA -0.128 4.512 4.640 -0.000 0.000 0.195 237 D C 0.174 176.386 176.300 -0.146 0.000 0.997 237 D CA 1.755 55.648 54.000 -0.179 0.000 0.840 237 D CB 0.241 40.964 40.800 -0.128 0.000 0.947 237 D HN 0.769 nan 8.370 nan 0.000 0.452 238 N N -1.838 116.758 118.700 -0.173 0.000 3.356 238 N HA 0.043 4.783 4.740 -0.000 0.000 0.246 238 N C 0.023 175.449 175.510 -0.140 0.000 1.480 238 N CA -0.560 52.420 53.050 -0.117 0.000 0.877 238 N CB 1.049 39.494 38.487 -0.069 0.000 1.431 238 N HN -0.243 nan 8.380 nan 0.000 0.500 239 E N 0.294 120.446 120.200 -0.080 0.000 2.171 239 E HA -0.222 4.128 4.350 -0.000 0.000 0.197 239 E C 1.140 177.693 176.600 -0.079 0.000 0.997 239 E CA 1.719 58.080 56.400 -0.065 0.000 0.810 239 E CB -0.159 29.529 29.700 -0.020 0.000 0.738 239 E HN 0.479 nan 8.360 nan 0.000 0.467 240 Q N 0.230 119.985 119.800 -0.075 0.000 2.389 240 Q HA 0.062 4.402 4.340 -0.000 0.000 0.204 240 Q C 0.918 176.863 176.000 -0.091 0.000 0.944 240 Q CA 0.329 56.092 55.803 -0.067 0.000 0.908 240 Q CB 0.467 29.176 28.738 -0.048 0.000 1.002 240 Q HN 0.120 nan 8.270 nan 0.000 0.493 241 G N 2.119 110.837 108.800 -0.136 0.000 2.507 241 G HA2 0.356 4.316 3.960 -0.000 0.000 0.271 241 G HA3 0.356 4.316 3.960 -0.000 0.000 0.271 241 G C -2.425 172.344 174.900 -0.218 0.000 1.189 241 G CA -0.845 44.156 45.100 -0.166 0.000 0.859 241 G HN -0.026 nan 8.290 nan 0.000 0.542 242 P HA 0.320 nan 4.420 nan 0.000 0.286 242 P C -1.294 175.907 177.300 -0.166 0.000 1.292 242 P CA -1.122 61.904 63.100 -0.122 0.000 0.842 242 P CB 1.526 33.219 31.700 -0.012 0.000 1.207 243 W N 1.102 122.418 121.300 0.028 0.000 2.437 243 W HA 0.311 4.971 4.660 -0.000 0.000 0.312 243 W C 0.661 177.295 176.519 0.192 0.000 1.242 243 W CA -0.178 57.222 57.345 0.092 0.000 1.340 243 W CB 0.478 29.972 29.460 0.056 0.000 1.327 243 W HN 0.021 nan 8.180 nan 0.000 0.476 244 K N 3.529 124.109 120.400 0.300 0.000 2.234 244 K HA 0.188 4.508 4.320 -0.000 0.000 0.282 244 K C 0.158 176.837 176.600 0.131 0.000 1.039 244 K CA -0.808 55.588 56.287 0.181 0.000 0.928 244 K CB 1.159 33.699 32.500 0.065 0.000 1.039 244 K HN 0.272 nan 8.250 nan 0.000 0.470 245 K N 1.917 122.289 120.400 -0.046 0.000 2.249 245 K HA 0.151 4.471 4.320 -0.000 0.000 0.280 245 K C -1.006 175.430 176.600 -0.273 0.000 1.033 245 K CA 0.017 56.045 56.287 -0.433 0.000 0.946 245 K CB 0.866 33.053 32.500 -0.521 0.000 1.005 245 K HN 0.445 nan 8.250 nan 0.000 0.469 246 T N 5.026 119.390 114.554 -0.318 0.000 3.187 246 T HA 0.226 4.576 4.350 -0.000 0.000 0.328 246 T C -0.435 174.169 174.700 -0.160 0.000 0.951 246 T CA -0.634 61.389 62.100 -0.127 0.000 1.049 246 T CB 0.357 69.262 68.868 0.062 0.000 1.015 246 T HN 0.521 nan 8.240 nan 0.000 0.461 247 L N 3.225 124.349 121.223 -0.165 0.000 2.543 247 L HA 0.068 4.408 4.340 -0.000 0.000 0.285 247 L C 1.677 178.470 176.870 -0.128 0.000 1.236 247 L CA -0.287 54.454 54.840 -0.166 0.000 0.871 247 L CB 0.417 42.397 42.059 -0.132 0.000 1.121 247 L HN 0.540 nan 8.230 nan 0.000 0.501 248 L N 3.269 124.362 121.223 -0.216 0.000 2.131 248 L HA -0.096 4.244 4.340 -0.000 0.000 0.210 248 L C 0.724 177.459 176.870 -0.225 0.000 1.092 248 L CA 1.667 56.317 54.840 -0.317 0.000 0.759 248 L CB -0.362 41.369 42.059 -0.547 0.000 0.903 248 L HN 0.730 nan 8.230 nan 0.000 0.435 249 K N -2.778 117.500 120.400 -0.203 0.000 2.572 249 K HA 0.196 4.516 4.320 -0.000 0.000 0.263 249 K C 0.227 176.737 176.600 -0.150 0.000 0.932 249 K CA -0.537 55.651 56.287 -0.164 0.000 0.838 249 K CB 0.794 33.140 32.500 -0.258 0.000 1.366 249 K HN -0.123 nan 8.250 nan 0.000 0.425 250 E N 0.993 121.137 120.200 -0.094 0.000 2.130 250 E HA -0.183 4.167 4.350 -0.000 0.000 0.196 250 E C -0.497 176.041 176.600 -0.103 0.000 0.998 250 E CA 1.662 58.013 56.400 -0.081 0.000 0.806 250 E CB 0.082 29.752 29.700 -0.050 0.000 0.738 250 E HN 0.512 nan 8.360 nan 0.000 0.459 251 E N 0.909 121.027 120.200 -0.137 0.000 2.266 251 E HA 0.165 4.515 4.350 -0.000 0.000 0.277 251 E C -0.447 176.029 176.600 -0.206 0.000 1.018 251 E CA -0.232 56.082 56.400 -0.144 0.000 0.840 251 E CB 1.098 30.717 29.700 -0.134 0.000 1.082 251 E HN -0.023 nan 8.360 nan 0.000 0.395 252 K N 1.404 121.725 120.400 -0.130 0.000 2.234 252 K HA 0.165 4.485 4.320 -0.000 0.000 0.251 252 K C -0.264 176.259 176.600 -0.127 0.000 1.011 252 K CA -0.006 56.229 56.287 -0.087 0.000 0.889 252 K CB 0.351 32.836 32.500 -0.026 0.000 1.011 252 K HN 0.323 nan 8.250 nan 0.000 0.505 253 F N 1.197 121.121 119.950 -0.043 0.000 2.380 253 F HA 0.135 4.661 4.527 -0.000 0.000 0.319 253 F C -0.785 175.005 175.800 -0.016 0.000 1.113 253 F CA -1.535 56.454 58.000 -0.019 0.000 1.056 253 F CB 0.471 39.454 39.000 -0.029 0.000 1.289 253 F HN 0.480 nan 8.300 nan 0.000 0.515 254 P HA -0.114 nan 4.420 nan 0.000 0.215 254 P C -0.202 177.155 177.300 0.095 0.000 1.157 254 P CA 1.506 64.684 63.100 0.129 0.000 0.863 254 P CB 0.337 32.115 31.700 0.129 0.000 0.787 255 D N -1.880 118.580 120.400 0.099 0.000 2.687 255 D HA 0.249 4.889 4.640 -0.000 0.000 0.264 255 D C -0.815 175.463 176.300 -0.035 0.000 1.091 255 D CA -1.007 53.020 54.000 0.045 0.000 1.123 255 D CB 1.441 42.289 40.800 0.081 0.000 1.407 255 D HN -0.341 nan 8.370 nan 0.000 0.591 256 V N 1.581 121.432 119.914 -0.105 0.000 2.617 256 V HA 0.081 4.201 4.120 -0.000 0.000 0.304 256 V C 0.316 176.098 176.094 -0.521 0.000 1.040 256 V CA 0.150 62.220 62.300 -0.383 0.000 1.149 256 V CB 0.067 31.515 31.823 -0.624 0.000 0.914 256 V HN 0.326 nan 8.190 nan 0.000 0.487 257 L N 4.730 125.628 121.223 -0.543 0.000 2.305 257 L HA 0.215 4.555 4.340 -0.000 0.000 0.281 257 L C 0.283 176.794 176.870 -0.597 0.000 1.085 257 L CA 0.124 54.685 54.840 -0.465 0.000 0.813 257 L CB 0.996 42.798 42.059 -0.427 0.000 1.157 257 L HN 0.783 nan 8.230 nan 0.000 0.436 258 W N 1.628 122.837 121.300 -0.151 0.000 2.871 258 W HA 0.226 4.886 4.660 -0.000 0.000 0.267 258 W C 0.734 177.182 176.519 -0.118 0.000 1.180 258 W CA -0.277 56.995 57.345 -0.123 0.000 1.463 258 W CB 0.564 29.965 29.460 -0.098 0.000 0.966 258 W HN 0.305 nan 8.180 nan 0.000 0.605 259 R N 0.160 120.702 120.500 0.068 0.000 2.799 259 R HA 0.758 5.098 4.340 -0.000 0.000 0.270 259 R C -1.208 175.047 176.300 -0.075 0.000 1.010 259 R CA -0.909 55.198 56.100 0.011 0.000 0.916 259 R CB 1.392 31.721 30.300 0.048 0.000 1.228 259 R HN -0.178 nan 8.270 nan 0.000 0.469 260 A N 0.354 123.119 122.820 -0.090 0.000 2.427 260 A HA 0.648 4.968 4.320 -0.000 0.000 0.298 260 A C -1.147 176.337 177.584 -0.166 0.000 1.036 260 A CA -0.529 51.393 52.037 -0.192 0.000 0.701 260 A CB 1.894 20.748 19.000 -0.243 0.000 1.250 260 A HN 0.519 nan 8.150 nan 0.000 0.412 261 S N 1.428 116.992 115.700 -0.228 0.000 2.572 261 S HA 0.691 5.161 4.470 -0.000 0.000 0.274 261 S C -1.727 172.792 174.600 -0.135 0.000 1.150 261 S CA -0.352 57.788 58.200 -0.101 0.000 0.944 261 S CB 0.552 63.762 63.200 0.018 0.000 1.071 261 S HN 0.625 nan 8.310 nan 0.000 0.479 262 W N 3.380 124.757 121.300 0.128 0.000 2.438 262 W HA 0.519 5.179 4.660 -0.000 0.000 0.324 262 W C 1.019 177.614 176.519 0.128 0.000 1.119 262 W CA -0.639 56.786 57.345 0.133 0.000 1.221 262 W CB 1.456 31.014 29.460 0.165 0.000 1.253 262 W HN 0.809 nan 8.180 nan 0.000 0.555 263 S N 1.345 117.276 115.700 0.385 0.000 2.634 263 S HA 0.201 4.671 4.470 -0.000 0.000 0.254 263 S C 0.638 175.383 174.600 0.242 0.000 1.299 263 S CA -0.367 57.983 58.200 0.250 0.000 0.974 263 S CB 0.462 63.784 63.200 0.203 0.000 1.001 263 S HN 0.552 nan 8.310 nan 0.000 0.584 264 L N -0.129 121.195 121.223 0.169 0.000 2.477 264 L HA 0.270 4.610 4.340 -0.000 0.000 0.220 264 L C 1.207 178.149 176.870 0.121 0.000 1.106 264 L CA 0.253 55.181 54.840 0.146 0.000 0.851 264 L CB 0.015 42.139 42.059 0.108 0.000 0.994 264 L HN 0.722 nan 8.230 nan 0.000 0.462 265 S N -1.327 114.442 115.700 0.114 0.000 2.564 265 S HA 0.588 5.058 4.470 -0.000 0.000 0.274 265 S C 0.465 175.125 174.600 0.101 0.000 1.124 265 S CA 0.126 58.381 58.200 0.091 0.000 0.869 265 S CB 1.860 65.102 63.200 0.069 0.000 1.105 265 S HN 0.366 nan 8.310 nan 0.000 0.472 266 G N 2.844 111.693 108.800 0.082 0.000 2.253 266 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.251 266 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.251 266 G C 0.335 175.300 174.900 0.108 0.000 0.998 266 G CA 0.697 45.849 45.100 0.087 0.000 0.621 266 G HN 1.910 nan 8.290 nan 0.000 0.524 267 N N -1.295 117.481 118.700 0.126 0.000 2.641 267 N HA -0.088 4.652 4.740 -0.000 0.000 0.267 267 N C -0.325 175.421 175.510 0.395 0.000 1.087 267 N CA 1.065 54.201 53.050 0.145 0.000 0.731 267 N CB -0.942 37.469 38.487 -0.127 0.000 0.886 267 N HN 1.144 nan 8.380 nan 0.000 0.547 268 V N 2.292 122.481 119.914 0.459 0.000 2.448 268 V HA 0.521 4.641 4.120 -0.000 0.000 0.295 268 V C 0.322 176.670 176.094 0.423 0.000 1.025 268 V CA -0.908 61.653 62.300 0.436 0.000 0.859 268 V CB 1.586 33.566 31.823 0.262 0.000 0.988 268 V HN 0.383 nan 8.190 nan 0.000 0.431 269 L N 4.804 126.199 121.223 0.287 0.000 2.289 269 L HA 0.814 5.154 4.340 -0.000 0.000 0.285 269 L C 0.375 177.255 176.870 0.016 0.000 1.049 269 L CA 0.093 54.834 54.840 -0.165 0.000 0.804 269 L CB 1.261 42.913 42.059 -0.680 0.000 1.195 269 L HN 0.754 nan 8.230 nan 0.000 0.428 270 A N 5.876 128.652 122.820 -0.073 0.000 2.273 270 A HA 0.572 4.892 4.320 -0.000 0.000 0.320 270 A C -1.048 176.512 177.584 -0.039 0.000 1.358 270 A CA -0.466 51.575 52.037 0.006 0.000 0.910 270 A CB 0.248 19.255 19.000 0.011 0.000 1.159 270 A HN 0.629 nan 8.150 nan 0.000 0.526 271 L N 2.547 123.794 121.223 0.041 0.000 2.275 271 L HA 0.468 4.808 4.340 -0.000 0.000 0.288 271 L C 0.116 176.966 176.870 -0.034 0.000 1.046 271 L CA 0.519 55.332 54.840 -0.045 0.000 0.805 271 L CB 1.654 43.680 42.059 -0.055 0.000 1.193 271 L HN 0.509 nan 8.230 nan 0.000 0.426 272 S N 3.515 119.184 115.700 -0.052 0.000 2.423 272 S HA 0.647 5.117 4.470 -0.000 0.000 0.317 272 S C 0.387 174.998 174.600 0.018 0.000 1.065 272 S CA -0.529 57.672 58.200 0.001 0.000 1.111 272 S CB 0.864 64.087 63.200 0.039 0.000 0.968 272 S HN 0.859 nan 8.310 nan 0.000 0.474 273 G N 1.696 110.494 108.800 -0.003 0.000 2.588 273 G HA2 0.489 4.449 3.960 -0.000 0.000 0.281 273 G HA3 0.489 4.449 3.960 -0.000 0.000 0.281 273 G C 0.936 175.960 174.900 0.207 0.000 1.236 273 G CA -0.390 44.718 45.100 0.014 0.000 0.969 273 G HN 0.688 nan 8.290 nan 0.000 0.504 274 G N -0.776 108.166 108.800 0.236 0.000 2.603 274 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.214 274 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.214 274 G C 0.892 175.884 174.900 0.154 0.000 1.140 274 G CA 0.956 46.258 45.100 0.337 0.000 0.800 274 G HN 0.627 nan 8.290 nan 0.000 0.533 275 D N 0.082 120.547 120.400 0.108 0.000 2.395 275 D HA -0.010 4.630 4.640 -0.000 0.000 0.250 275 D C 0.661 176.995 176.300 0.057 0.000 1.203 275 D CA -0.762 53.283 54.000 0.076 0.000 0.872 275 D CB -1.201 39.647 40.800 0.080 0.000 0.941 275 D HN 0.185 nan 8.370 nan 0.000 0.504 276 N N -0.515 118.218 118.700 0.055 0.000 2.702 276 N HA -0.285 4.455 4.740 -0.000 0.000 0.255 276 N C -0.961 174.566 175.510 0.029 0.000 0.983 276 N CA 0.793 53.861 53.050 0.029 0.000 0.768 276 N CB -0.523 37.968 38.487 0.006 0.000 0.918 276 N HN 0.276 nan 8.380 nan 0.000 0.540 277 K N -0.407 120.017 120.400 0.040 0.000 2.371 277 K HA 0.635 4.955 4.320 -0.000 0.000 0.251 277 K C -1.323 175.298 176.600 0.035 0.000 0.934 277 K CA -0.797 55.513 56.287 0.039 0.000 0.798 277 K CB 1.668 34.203 32.500 0.059 0.000 1.204 277 K HN -0.066 nan 8.250 nan 0.000 0.427 278 V N 3.788 123.718 119.914 0.028 0.000 2.357 278 V HA 0.441 4.561 4.120 -0.000 0.000 0.284 278 V C -0.325 175.785 176.094 0.026 0.000 1.018 278 V CA -0.748 61.568 62.300 0.026 0.000 0.841 278 V CB 1.165 32.997 31.823 0.014 0.000 0.991 278 V HN 0.973 nan 8.190 nan 0.000 0.437 279 T N 3.737 118.337 114.554 0.076 0.000 2.929 279 T HA 0.827 5.177 4.350 -0.000 0.000 0.284 279 T C -0.622 174.027 174.700 -0.086 0.000 1.014 279 T CA -0.731 61.373 62.100 0.007 0.000 1.051 279 T CB 1.640 70.675 68.868 0.278 0.000 1.028 279 T HN 0.334 nan 8.240 nan 0.000 0.485 280 L N 1.750 122.702 121.223 -0.453 0.000 2.365 280 L HA 0.708 5.048 4.340 -0.000 0.000 0.273 280 L C -1.271 175.246 176.870 -0.590 0.000 1.000 280 L CA -0.932 53.729 54.840 -0.299 0.000 0.819 280 L CB 1.646 43.625 42.059 -0.134 0.000 1.284 280 L HN 0.740 nan 8.230 nan 0.000 0.418 281 W N 2.259 123.628 121.300 0.116 0.000 2.962 281 W HA 0.695 5.356 4.660 0.001 0.000 0.341 281 W C -0.607 176.146 176.519 0.389 0.000 1.155 281 W CA -0.776 56.712 57.345 0.238 0.000 1.165 281 W CB 1.544 31.145 29.460 0.235 0.000 1.435 281 W HN 0.319 nan 8.180 nan 0.000 0.546 282 K N -0.189 120.617 120.400 0.677 0.000 2.509 282 K HA 0.688 5.008 4.320 -0.000 0.000 0.266 282 K C -1.266 175.464 176.600 0.217 0.000 0.987 282 K CA -1.036 55.545 56.287 0.491 0.000 0.868 282 K CB 2.848 35.485 32.500 0.229 0.000 1.421 282 K HN 0.506 nan 8.250 nan 0.000 0.444 283 E N 0.873 120.891 120.200 -0.303 0.000 2.248 283 E HA 0.198 4.548 4.350 -0.000 0.000 0.272 283 E C -1.067 175.353 176.600 -0.299 0.000 1.008 283 E CA -0.768 55.190 56.400 -0.736 0.000 0.856 283 E CB 1.081 30.132 29.700 -1.081 0.000 1.120 283 E HN 0.686 nan 8.360 nan 0.000 0.397 284 N N 2.220 120.769 118.700 -0.252 0.000 2.545 284 N HA 0.172 4.912 4.740 -0.000 0.000 0.289 284 N C 0.673 176.122 175.510 -0.100 0.000 1.279 284 N CA -0.706 52.273 53.050 -0.118 0.000 0.824 284 N CB 0.509 38.962 38.487 -0.057 0.000 1.395 284 N HN 0.496 nan 8.380 nan 0.000 0.526 285 L N -0.547 120.643 121.223 -0.056 0.000 2.123 285 L HA -0.259 4.081 4.340 -0.000 0.000 0.217 285 L C 1.640 178.485 176.870 -0.041 0.000 1.081 285 L CA 1.633 56.449 54.840 -0.039 0.000 0.772 285 L CB -0.325 41.721 42.059 -0.022 0.000 0.890 285 L HN 0.633 nan 8.230 nan 0.000 0.437 286 E N -0.662 119.512 120.200 -0.045 0.000 2.208 286 E HA -0.059 4.291 4.350 -0.000 0.000 0.193 286 E C 1.667 178.238 176.600 -0.048 0.000 0.988 286 E CA 0.964 57.343 56.400 -0.036 0.000 0.828 286 E CB -0.082 29.604 29.700 -0.023 0.000 0.763 286 E HN 0.558 nan 8.360 nan 0.000 0.478 287 G N 1.210 109.953 108.800 -0.095 0.000 2.134 287 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.209 287 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.209 287 G C 0.065 174.883 174.900 -0.136 0.000 0.993 287 G CA 0.185 45.220 45.100 -0.108 0.000 0.669 287 G HN 0.218 nan 8.290 nan 0.000 0.519 288 K N -0.762 119.548 120.400 -0.150 0.000 2.259 288 K HA 0.594 4.914 4.320 -0.000 0.000 0.249 288 K C -0.296 176.222 176.600 -0.137 0.000 0.942 288 K CA -0.975 55.281 56.287 -0.053 0.000 0.816 288 K CB 1.272 33.793 32.500 0.035 0.000 1.155 288 K HN 0.145 nan 8.250 nan 0.000 0.428 289 W N 1.928 123.302 121.300 0.124 0.000 2.253 289 W HA 0.272 4.932 4.660 -0.000 0.000 0.348 289 W C 0.361 177.047 176.519 0.278 0.000 1.229 289 W CA -0.002 57.466 57.345 0.205 0.000 1.335 289 W CB 0.588 30.163 29.460 0.191 0.000 1.165 289 W HN 0.566 nan 8.180 nan 0.000 0.631 290 E N -0.058 120.500 120.200 0.597 0.000 2.416 290 E HA 0.364 4.714 4.350 -0.000 0.000 0.280 290 E C -2.922 173.881 176.600 0.339 0.000 1.055 290 E CA -2.464 54.203 56.400 0.444 0.000 0.825 290 E CB 1.678 31.504 29.700 0.210 0.000 1.312 290 E HN -0.053 nan 8.360 nan 0.000 0.452 291 P HA 0.082 nan 4.420 nan 0.000 0.262 291 P C -0.804 176.439 177.300 -0.095 0.000 1.199 291 P CA 0.533 63.468 63.100 -0.277 0.000 0.763 291 P CB 0.717 32.241 31.700 -0.294 0.000 0.790 292 A N 0.000 122.770 122.820 -0.084 0.000 2.254 292 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 292 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 292 A CB 0.000 19.043 19.000 0.072 0.000 0.831 292 A HN 0.000 nan 8.150 nan 0.000 0.486