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 1ifs_1_A DATA FIRST_RESID 6 DATA SEQUENCE YPIINFTTAG ATVQSYTNFI RAVRGRLTTG ADVRHEIPVL PNRVGLPINQ DATA SEQUENCE RFILVELSNH AELSVTLALD VTNAYVVGYR AGNSAYFFHP DNQEDAEAIT DATA SEQUENCE HLFTDVQNRY TFAFGGNYDR LEQLAGNLRE NIELGNGPLE EAISALYYYS DATA SEQUENCE TGGTQLPTLA RSFIICIQMI SEAARFQYIE GEMRTRIRYN RRSAPDPSVI DATA SEQUENCE TLENSWGRLS TAIQESNQGA FASPIQLQRR NGSKFSVYDV SILIPIIALM DATA SEQUENCE VYRCAPPP 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 6 Y HA 0.000 nan 4.550 nan 0.000 0.201 6 Y C 0.000 175.948 175.900 0.079 0.000 1.272 6 Y CA 0.000 58.146 58.100 0.077 0.000 1.940 6 Y CB 0.000 38.517 38.460 0.096 0.000 1.050 7 P HA 0.430 nan 4.420 nan 0.000 0.268 7 P C -0.845 176.566 177.300 0.185 0.000 1.205 7 P CA 0.077 63.282 63.100 0.175 0.000 0.771 7 P CB 0.608 32.395 31.700 0.144 0.000 0.858 8 I N 2.887 123.553 120.570 0.161 0.000 2.465 8 I HA 0.408 4.578 4.170 -0.000 0.000 0.291 8 I C -0.275 175.939 176.117 0.163 0.000 1.014 8 I CA -0.815 60.587 61.300 0.171 0.000 1.093 8 I CB 1.595 39.691 38.000 0.160 0.000 1.267 8 I HN 0.131 nan 8.210 nan 0.000 0.431 9 I N 5.874 126.562 120.570 0.196 0.000 2.474 9 I HA 0.352 4.522 4.170 -0.000 0.000 0.294 9 I C -0.248 176.011 176.117 0.236 0.000 1.005 9 I CA -0.307 61.130 61.300 0.229 0.000 1.113 9 I CB 1.452 39.625 38.000 0.290 0.000 1.289 9 I HN 0.484 nan 8.210 nan 0.000 0.436 10 N N 5.332 124.147 118.700 0.192 0.000 2.370 10 N HA 0.583 5.323 4.740 -0.000 0.000 0.303 10 N C -1.416 174.151 175.510 0.095 0.000 1.103 10 N CA -0.449 52.674 53.050 0.121 0.000 0.848 10 N CB 2.704 41.238 38.487 0.078 0.000 1.235 10 N HN 0.387 nan 8.380 nan 0.000 0.496 11 F N 0.118 119.925 119.950 -0.238 0.000 2.628 11 F HA 0.336 4.863 4.527 -0.000 0.000 0.309 11 F C -0.905 174.750 175.800 -0.242 0.000 1.108 11 F CA -0.459 57.299 58.000 -0.404 0.000 0.971 11 F CB 2.005 40.321 39.000 -1.141 0.000 1.279 11 F HN 0.246 nan 8.300 nan 0.000 0.441 12 T N 2.227 116.140 114.554 -1.069 0.000 2.861 12 T HA 0.359 4.709 4.350 -0.000 0.000 0.287 12 T C 0.767 174.868 174.700 -0.998 0.000 1.003 12 T CA 0.233 61.887 62.100 -0.742 0.000 0.977 12 T CB 1.311 69.954 68.868 -0.376 0.000 0.996 12 T HN 0.830 nan 8.240 nan 0.000 0.448 13 T N 1.837 116.085 114.554 -0.509 0.000 3.023 13 T HA 0.254 4.604 4.350 -0.000 0.000 0.266 13 T C 1.093 175.679 174.700 -0.191 0.000 1.093 13 T CA 0.395 62.329 62.100 -0.277 0.000 1.129 13 T CB -0.236 68.596 68.868 -0.060 0.000 0.899 13 T HN 0.784 nan 8.240 nan 0.000 0.491 14 A N 1.213 123.934 122.820 -0.166 0.000 2.484 14 A HA 0.527 4.847 4.320 -0.000 0.000 0.268 14 A C 1.655 179.177 177.584 -0.104 0.000 1.114 14 A CA 0.093 52.086 52.037 -0.073 0.000 0.780 14 A CB -1.289 17.715 19.000 0.008 0.000 1.061 14 A HN 1.402 nan 8.150 nan 0.000 0.505 15 G N 1.422 110.168 108.800 -0.089 0.000 2.179 15 G HA2 0.102 4.062 3.960 -0.000 0.000 0.257 15 G HA3 0.102 4.062 3.960 -0.000 0.000 0.257 15 G C 0.601 175.461 174.900 -0.066 0.000 1.010 15 G CA 0.523 45.579 45.100 -0.073 0.000 0.736 15 G HN 2.169 nan 8.290 nan 0.000 0.513 16 A N -0.084 122.689 122.820 -0.078 0.000 2.498 16 A HA 0.674 4.994 4.320 -0.000 0.000 0.239 16 A C 0.975 178.588 177.584 0.049 0.000 1.068 16 A CA 1.419 53.450 52.037 -0.010 0.000 0.766 16 A CB 0.289 19.323 19.000 0.056 0.000 1.003 16 A HN 1.843 nan 8.150 nan 0.000 0.497 17 T N -1.541 113.077 114.554 0.106 0.000 2.888 17 T HA 0.475 4.825 4.350 -0.000 0.000 0.288 17 T C 1.050 175.830 174.700 0.133 0.000 1.063 17 T CA -0.026 62.118 62.100 0.074 0.000 1.010 17 T CB 0.847 69.743 68.868 0.048 0.000 1.214 17 T HN 1.614 nan 8.240 nan 0.000 0.533 18 V N -0.639 119.320 119.914 0.074 0.000 2.594 18 V HA -0.113 4.007 4.120 -0.000 0.000 0.253 18 V C 2.291 178.486 176.094 0.168 0.000 1.069 18 V CA 2.062 64.432 62.300 0.116 0.000 1.082 18 V CB -1.150 30.694 31.823 0.034 0.000 0.680 18 V HN 0.834 nan 8.190 nan 0.000 0.469 19 Q N 2.037 121.910 119.800 0.121 0.000 2.083 19 Q HA -0.096 4.244 4.340 -0.000 0.000 0.198 19 Q C 2.459 178.559 176.000 0.165 0.000 0.969 19 Q CA 2.363 58.236 55.803 0.116 0.000 0.838 19 Q CB -0.598 28.185 28.738 0.075 0.000 0.900 19 Q HN 0.948 nan 8.270 nan 0.000 0.436 20 S N -1.027 114.798 115.700 0.207 0.000 2.402 20 S HA -0.172 4.298 4.470 -0.000 0.000 0.229 20 S C 1.980 176.856 174.600 0.460 0.000 1.021 20 S CA 1.015 59.386 58.200 0.285 0.000 0.974 20 S CB -0.781 62.560 63.200 0.235 0.000 0.800 20 S HN 0.531 nan 8.310 nan 0.000 0.484 21 Y N 2.722 123.221 120.300 0.332 0.000 2.220 21 Y HA -0.020 4.530 4.550 -0.000 0.000 0.291 21 Y C 2.544 178.514 175.900 0.116 0.000 1.129 21 Y CA 1.790 60.021 58.100 0.218 0.000 1.161 21 Y CB -0.891 37.660 38.460 0.151 0.000 0.997 21 Y HN 0.265 nan 8.280 nan 0.000 0.522 22 T N 0.918 115.532 114.554 0.100 0.000 2.708 22 T HA -0.180 4.170 4.350 -0.000 0.000 0.266 22 T C 1.600 176.265 174.700 -0.057 0.000 1.037 22 T CA 1.600 63.686 62.100 -0.023 0.000 1.146 22 T CB -0.320 68.584 68.868 0.059 0.000 0.865 22 T HN 0.366 nan 8.240 nan 0.000 0.435 23 N N 0.973 119.699 118.700 0.043 0.000 2.104 23 N HA -0.065 4.675 4.740 -0.000 0.000 0.190 23 N C 1.521 177.063 175.510 0.053 0.000 1.024 23 N CA 0.840 53.924 53.050 0.057 0.000 0.853 23 N CB -0.621 37.933 38.487 0.112 0.000 1.008 23 N HN 0.374 nan 8.380 nan 0.000 0.424 24 F N 2.086 121.972 119.950 -0.106 0.000 2.075 24 F HA -0.101 4.426 4.527 -0.000 0.000 0.297 24 F C 2.001 177.646 175.800 -0.259 0.000 1.113 24 F CA 1.085 58.981 58.000 -0.173 0.000 1.218 24 F CB -0.467 38.328 39.000 -0.342 0.000 0.984 24 F HN -0.134 nan 8.300 nan 0.000 0.472 25 I N 0.855 120.946 120.570 -0.799 0.000 2.264 25 I HA -0.259 3.911 4.170 -0.000 0.000 0.248 25 I C 2.618 178.476 176.117 -0.431 0.000 1.111 25 I CA 1.413 62.229 61.300 -0.807 0.000 1.382 25 I CB -1.377 36.210 38.000 -0.688 0.000 1.060 25 I HN 0.281 nan 8.210 nan 0.000 0.418 26 R N 0.943 121.283 120.500 -0.266 0.000 2.092 26 R HA -0.125 4.215 4.340 -0.000 0.000 0.231 26 R C 2.320 178.550 176.300 -0.116 0.000 1.119 26 R CA 1.537 57.552 56.100 -0.142 0.000 0.970 26 R CB -0.044 30.210 30.300 -0.075 0.000 0.864 26 R HN 0.308 nan 8.270 nan 0.000 0.440 27 A N 0.115 122.869 122.820 -0.111 0.000 1.930 27 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 27 A C 2.206 179.742 177.584 -0.080 0.000 1.175 27 A CA 1.239 53.248 52.037 -0.047 0.000 0.627 27 A CB -0.347 18.675 19.000 0.037 0.000 0.815 27 A HN 0.213 nan 8.150 nan 0.000 0.443 28 V N 0.042 119.833 119.914 -0.206 0.000 2.307 28 V HA -0.260 3.860 4.120 -0.000 0.000 0.245 28 V C 2.625 178.646 176.094 -0.123 0.000 1.045 28 V CA 2.219 64.401 62.300 -0.195 0.000 1.024 28 V CB -0.782 30.800 31.823 -0.402 0.000 0.651 28 V HN 0.528 nan 8.190 nan 0.000 0.449 29 R N 0.114 120.529 120.500 -0.140 0.000 2.105 29 R HA -0.135 4.205 4.340 -0.000 0.000 0.239 29 R C 2.406 178.681 176.300 -0.042 0.000 1.135 29 R CA 1.493 57.544 56.100 -0.082 0.000 0.967 29 R CB -0.829 29.422 30.300 -0.082 0.000 0.861 29 R HN 0.603 nan 8.270 nan 0.000 0.442 30 G N 0.561 109.337 108.800 -0.040 0.000 2.443 30 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.219 30 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.219 30 G C 1.485 176.385 174.900 0.001 0.000 1.131 30 G CA 0.235 45.327 45.100 -0.013 0.000 0.775 30 G HN 0.116 nan 8.290 nan 0.000 0.547 31 R N -0.682 119.819 120.500 0.001 0.000 2.112 31 R HA 0.217 4.557 4.340 -0.000 0.000 0.216 31 R C 2.369 178.680 176.300 0.017 0.000 1.080 31 R CA 0.015 56.128 56.100 0.021 0.000 0.996 31 R CB -0.872 29.450 30.300 0.036 0.000 0.902 31 R HN 0.281 nan 8.270 nan 0.000 0.449 32 L N 0.529 121.755 121.223 0.006 0.000 2.046 32 L HA -0.026 4.314 4.340 -0.000 0.000 0.208 32 L C 1.208 178.087 176.870 0.015 0.000 1.077 32 L CA 1.613 56.459 54.840 0.010 0.000 0.747 32 L CB -0.691 41.371 42.059 0.006 0.000 0.896 32 L HN 0.052 nan 8.230 nan 0.000 0.432 33 T N -2.478 112.084 114.554 0.013 0.000 2.895 33 T HA 0.284 4.634 4.350 -0.000 0.000 0.283 33 T C 1.226 175.933 174.700 0.012 0.000 1.014 33 T CA 0.143 62.253 62.100 0.017 0.000 1.037 33 T CB 1.358 70.240 68.868 0.022 0.000 1.006 33 T HN 0.413 nan 8.240 nan 0.000 0.468 34 T N 0.806 115.366 114.554 0.010 0.000 3.054 34 T HA 0.288 4.638 4.350 -0.000 0.000 0.259 34 T C 1.681 176.386 174.700 0.008 0.000 1.092 34 T CA 1.118 63.222 62.100 0.006 0.000 1.121 34 T CB -0.353 68.514 68.868 -0.001 0.000 0.912 34 T HN 1.385 nan 8.240 nan 0.000 0.489 35 G N 0.698 109.505 108.800 0.012 0.000 2.176 35 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.253 35 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.253 35 G C 1.029 175.935 174.900 0.010 0.000 0.979 35 G CA 0.159 45.266 45.100 0.011 0.000 0.641 35 G HN 1.177 nan 8.290 nan 0.000 0.530 36 A N -0.733 122.093 122.820 0.010 0.000 2.169 36 A HA 0.464 4.784 4.320 -0.000 0.000 0.212 36 A C 0.861 178.455 177.584 0.017 0.000 1.153 36 A CA 1.567 53.610 52.037 0.009 0.000 0.756 36 A CB 0.179 19.182 19.000 0.004 0.000 0.813 36 A HN 0.477 nan 8.150 nan 0.000 0.471 37 D N -0.361 120.055 120.400 0.026 0.000 2.479 37 D HA 0.442 5.082 4.640 -0.000 0.000 0.246 37 D C -1.709 174.606 176.300 0.026 0.000 1.336 37 D CA -0.109 53.912 54.000 0.035 0.000 0.967 37 D CB 1.585 42.430 40.800 0.075 0.000 1.275 37 D HN -0.123 nan 8.370 nan 0.000 0.577 38 V N 4.153 124.072 119.914 0.008 0.000 2.443 38 V HA 0.495 4.615 4.120 -0.000 0.000 0.293 38 V C -0.057 176.025 176.094 -0.020 0.000 1.021 38 V CA -0.779 61.523 62.300 0.004 0.000 0.848 38 V CB 1.677 33.502 31.823 0.003 0.000 0.998 38 V HN 0.293 nan 8.190 nan 0.000 0.424 39 R N 3.236 123.732 120.500 -0.006 0.000 2.246 39 R HA 0.546 4.886 4.340 -0.000 0.000 0.332 39 R C 0.288 176.623 176.300 0.059 0.000 0.974 39 R CA -0.313 55.776 56.100 -0.018 0.000 0.837 39 R CB -0.254 30.065 30.300 0.032 0.000 1.145 39 R HN 0.800 nan 8.270 nan 0.000 0.467 40 H N 3.166 122.243 119.070 0.012 0.000 2.791 40 H HA -0.215 4.341 4.556 -0.000 0.000 0.302 40 H C -0.424 174.918 175.328 0.024 0.000 1.198 40 H CA 1.160 57.221 56.048 0.020 0.000 1.145 40 H CB -0.770 29.010 29.762 0.031 0.000 1.385 40 H HN 0.900 nan 8.280 nan 0.000 0.409 41 E N -2.780 117.457 120.200 0.062 0.000 4.047 41 E HA -0.215 4.135 4.350 -0.000 0.000 0.340 41 E C -0.033 176.603 176.600 0.060 0.000 0.720 41 E CA 1.123 57.556 56.400 0.055 0.000 1.320 41 E CB -1.187 28.551 29.700 0.064 0.000 1.685 41 E HN 0.515 nan 8.360 nan 0.000 0.416 42 I N 1.437 122.048 120.570 0.069 0.000 2.362 42 I HA 0.306 4.476 4.170 -0.000 0.000 0.289 42 I C -2.449 173.693 176.117 0.042 0.000 0.994 42 I CA -2.230 59.107 61.300 0.060 0.000 1.158 42 I CB 1.481 39.525 38.000 0.073 0.000 1.315 42 I HN -0.269 nan 8.210 nan 0.000 0.451 43 P HA 0.147 nan 4.420 nan 0.000 0.271 43 P C -0.835 176.489 177.300 0.039 0.000 1.218 43 P CA -0.180 62.941 63.100 0.034 0.000 0.780 43 P CB 0.851 32.571 31.700 0.032 0.000 0.901 44 V N 4.097 124.036 119.914 0.043 0.000 2.581 44 V HA 0.294 4.414 4.120 -0.000 0.000 0.303 44 V C 0.552 176.696 176.094 0.084 0.000 1.041 44 V CA -0.767 61.565 62.300 0.053 0.000 0.907 44 V CB 1.341 33.197 31.823 0.055 0.000 0.994 44 V HN 0.391 nan 8.190 nan 0.000 0.442 45 L N 4.755 126.038 121.223 0.101 0.000 2.464 45 L HA 0.325 4.665 4.340 -0.000 0.000 0.264 45 L C -2.123 174.797 176.870 0.083 0.000 1.199 45 L CA -1.505 53.394 54.840 0.097 0.000 0.818 45 L CB 0.482 42.623 42.059 0.136 0.000 1.102 45 L HN 0.417 nan 8.230 nan 0.000 0.473 46 P HA -0.051 nan 4.420 nan 0.000 0.267 46 P C -0.912 176.309 177.300 -0.132 0.000 1.200 46 P CA 0.050 63.113 63.100 -0.061 0.000 0.772 46 P CB 0.300 31.954 31.700 -0.076 0.000 0.855 47 N N 1.659 120.152 118.700 -0.344 0.000 2.520 47 N HA 0.034 4.774 4.740 -0.000 0.000 0.273 47 N C 1.235 176.570 175.510 -0.293 0.000 1.155 47 N CA -0.444 52.273 53.050 -0.554 0.000 0.967 47 N CB 0.380 38.224 38.487 -1.072 0.000 1.092 47 N HN 0.260 nan 8.380 nan 0.000 0.457 48 R N 2.436 122.815 120.500 -0.203 0.000 2.148 48 R HA -0.063 4.277 4.340 -0.000 0.000 0.227 48 R C 0.484 176.693 176.300 -0.152 0.000 1.103 48 R CA 0.809 56.816 56.100 -0.155 0.000 0.983 48 R CB -0.102 30.132 30.300 -0.111 0.000 0.874 48 R HN 0.559 nan 8.270 nan 0.000 0.451 49 V N -1.115 118.700 119.914 -0.166 0.000 2.405 49 V HA 0.505 4.625 4.120 -0.000 0.000 0.264 49 V C 0.639 176.650 176.094 -0.139 0.000 1.048 49 V CA 0.254 62.475 62.300 -0.133 0.000 0.966 49 V CB 0.600 32.359 31.823 -0.107 0.000 1.015 49 V HN 0.472 nan 8.190 nan 0.000 0.477 50 G N 3.501 112.235 108.800 -0.111 0.000 2.176 50 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.232 50 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.232 50 G C -0.253 174.585 174.900 -0.104 0.000 0.986 50 G CA 0.071 45.111 45.100 -0.100 0.000 0.643 50 G HN 1.324 nan 8.290 nan 0.000 0.522 51 L N 2.713 123.863 121.223 -0.123 0.000 2.361 51 L HA 0.647 4.987 4.340 -0.000 0.000 0.278 51 L C -1.675 175.126 176.870 -0.116 0.000 1.113 51 L CA -1.944 52.822 54.840 -0.124 0.000 0.849 51 L CB 0.288 42.257 42.059 -0.151 0.000 1.155 51 L HN -0.014 nan 8.230 nan 0.000 0.452 52 P HA 0.185 nan 4.420 nan 0.000 0.275 52 P C 0.681 177.923 177.300 -0.096 0.000 1.227 52 P CA -0.453 62.595 63.100 -0.087 0.000 0.781 52 P CB 0.597 32.261 31.700 -0.061 0.000 0.906 53 I N 0.678 121.174 120.570 -0.123 0.000 2.423 53 I HA -0.242 3.928 4.170 -0.000 0.000 0.254 53 I C 1.606 177.768 176.117 0.075 0.000 1.151 53 I CA 1.341 62.570 61.300 -0.118 0.000 1.421 53 I CB -1.699 36.087 38.000 -0.356 0.000 1.079 53 I HN 0.336 nan 8.210 nan 0.000 0.431 54 N N 1.531 120.248 118.700 0.029 0.000 2.520 54 N HA -0.202 4.538 4.740 -0.000 0.000 0.185 54 N C 1.124 176.738 175.510 0.175 0.000 1.068 54 N CA 0.913 54.000 53.050 0.060 0.000 0.911 54 N CB -0.324 38.142 38.487 -0.034 0.000 0.961 54 N HN 0.670 nan 8.380 nan 0.000 0.446 55 Q N -0.757 119.112 119.800 0.115 0.000 2.112 55 Q HA 0.260 4.600 4.340 -0.000 0.000 0.222 55 Q C 0.900 176.875 176.000 -0.043 0.000 0.798 55 Q CA -0.347 55.501 55.803 0.074 0.000 1.060 55 Q CB 0.936 29.677 28.738 0.004 0.000 1.184 55 Q HN 0.048 nan 8.270 nan 0.000 0.475 56 R N 0.071 120.489 120.500 -0.138 0.000 2.200 56 R HA 0.143 4.483 4.340 -0.000 0.000 0.208 56 R C -0.541 175.206 176.300 -0.921 0.000 1.033 56 R CA 1.019 56.776 56.100 -0.570 0.000 1.000 56 R CB 0.436 30.271 30.300 -0.774 0.000 0.906 56 R HN -0.029 nan 8.270 nan 0.000 0.462 57 F N -0.388 119.312 119.950 -0.418 0.000 2.603 57 F HA 0.462 4.989 4.527 -0.000 0.000 0.317 57 F C -0.135 175.461 175.800 -0.341 0.000 1.066 57 F CA -1.506 56.182 58.000 -0.521 0.000 0.941 57 F CB 1.556 40.022 39.000 -0.890 0.000 1.291 57 F HN -0.172 nan 8.300 nan 0.000 0.472 58 I N 0.062 120.670 120.570 0.064 0.000 2.730 58 I HA 0.723 4.893 4.170 -0.000 0.000 0.298 58 I C -1.818 174.380 176.117 0.135 0.000 1.089 58 I CA -0.933 60.435 61.300 0.113 0.000 1.041 58 I CB 2.406 40.470 38.000 0.107 0.000 1.235 58 I HN 0.394 nan 8.210 nan 0.000 0.423 59 L N 4.969 126.298 121.223 0.177 0.000 2.334 59 L HA 0.700 5.039 4.340 -0.000 0.000 0.276 59 L C -0.796 176.212 176.870 0.230 0.000 1.014 59 L CA -1.201 53.767 54.840 0.213 0.000 0.815 59 L CB 2.137 44.343 42.059 0.245 0.000 1.268 59 L HN 0.412 nan 8.230 nan 0.000 0.428 60 V N 1.862 121.930 119.914 0.256 0.000 2.349 60 V HA 0.223 4.343 4.120 -0.000 0.000 0.284 60 V C -0.248 175.987 176.094 0.235 0.000 1.014 60 V CA -0.529 61.936 62.300 0.275 0.000 0.826 60 V CB 1.625 33.644 31.823 0.327 0.000 1.009 60 V HN 0.737 nan 8.190 nan 0.000 0.431 61 E N 5.284 125.600 120.200 0.194 0.000 2.130 61 E HA 0.556 4.906 4.350 -0.000 0.000 0.284 61 E C -1.202 175.457 176.600 0.097 0.000 1.018 61 E CA -0.375 56.112 56.400 0.145 0.000 0.817 61 E CB 0.874 30.648 29.700 0.124 0.000 1.078 61 E HN 0.615 nan 8.360 nan 0.000 0.396 62 L N 3.356 124.630 121.223 0.085 0.000 2.329 62 L HA 0.510 4.850 4.340 -0.000 0.000 0.279 62 L C -0.305 176.565 176.870 0.001 0.000 1.014 62 L CA -0.686 54.181 54.840 0.046 0.000 0.814 62 L CB 1.971 44.079 42.059 0.081 0.000 1.257 62 L HN 0.498 nan 8.230 nan 0.000 0.424 63 S N 1.438 117.103 115.700 -0.058 0.000 2.634 63 S HA 0.667 5.137 4.470 -0.000 0.000 0.296 63 S C -1.008 173.530 174.600 -0.104 0.000 1.104 63 S CA -0.858 57.292 58.200 -0.082 0.000 0.920 63 S CB 2.145 65.289 63.200 -0.094 0.000 1.111 63 S HN 0.783 nan 8.310 nan 0.000 0.493 64 N N -0.530 118.115 118.700 -0.091 0.000 2.761 64 N HA 0.308 5.048 4.740 -0.000 0.000 0.283 64 N C 0.150 175.637 175.510 -0.038 0.000 1.377 64 N CA -0.749 52.265 53.050 -0.061 0.000 0.791 64 N CB -0.176 38.294 38.487 -0.030 0.000 1.540 64 N HN 0.638 nan 8.380 nan 0.000 0.539 65 H N -0.313 118.704 119.070 -0.087 0.000 2.457 65 H HA 0.137 4.693 4.556 -0.000 0.000 0.297 65 H C 1.318 176.607 175.328 -0.064 0.000 1.092 65 H CA 2.208 58.212 56.048 -0.073 0.000 1.309 65 H CB -0.202 29.525 29.762 -0.058 0.000 1.382 65 H HN 0.683 nan 8.280 nan 0.000 0.535 66 A N -0.059 122.683 122.820 -0.129 0.000 2.238 66 A HA 0.047 4.367 4.320 -0.000 0.000 0.208 66 A C 0.788 178.258 177.584 -0.190 0.000 1.177 66 A CA 0.774 52.711 52.037 -0.166 0.000 0.804 66 A CB -0.045 18.919 19.000 -0.059 0.000 0.823 66 A HN 0.533 nan 8.150 nan 0.000 0.482 67 E N -1.740 118.346 120.200 -0.190 0.000 3.286 67 E HA -0.183 4.167 4.350 -0.000 0.000 0.292 67 E C -0.425 176.041 176.600 -0.224 0.000 0.928 67 E CA 0.715 57.006 56.400 -0.181 0.000 0.982 67 E CB -2.106 27.493 29.700 -0.168 0.000 1.500 67 E HN 0.676 nan 8.360 nan 0.000 0.441 68 L N 0.247 121.309 121.223 -0.268 0.000 2.375 68 L HA 0.418 4.758 4.340 -0.000 0.000 0.271 68 L C 0.774 177.501 176.870 -0.239 0.000 1.107 68 L CA -0.128 54.450 54.840 -0.436 0.000 0.806 68 L CB 1.598 43.318 42.059 -0.565 0.000 1.146 68 L HN -0.084 nan 8.230 nan 0.000 0.447 69 S N 1.440 117.030 115.700 -0.183 0.000 2.542 69 S HA 0.784 5.254 4.470 -0.000 0.000 0.293 69 S C -1.111 173.559 174.600 0.117 0.000 1.089 69 S CA -0.485 57.703 58.200 -0.020 0.000 0.961 69 S CB 2.005 65.198 63.200 -0.012 0.000 1.062 69 S HN 0.317 nan 8.310 nan 0.000 0.483 70 V N 2.756 122.735 119.914 0.108 0.000 3.012 70 V HA 0.636 4.756 4.120 -0.000 0.000 0.307 70 V C -1.003 175.175 176.094 0.141 0.000 1.166 70 V CA -0.424 61.969 62.300 0.154 0.000 0.974 70 V CB 2.739 34.636 31.823 0.123 0.000 1.040 70 V HN 0.975 nan 8.190 nan 0.000 0.428 71 T N 6.207 120.853 114.554 0.153 0.000 2.809 71 T HA 0.639 4.989 4.350 -0.000 0.000 0.284 71 T C -0.614 174.260 174.700 0.290 0.000 0.992 71 T CA -0.281 61.938 62.100 0.198 0.000 0.957 71 T CB 1.014 70.003 68.868 0.201 0.000 0.942 71 T HN 0.381 nan 8.240 nan 0.000 0.439 72 L N 2.330 123.747 121.223 0.324 0.000 2.334 72 L HA 0.797 5.137 4.340 -0.000 0.000 0.275 72 L C 0.303 177.402 176.870 0.383 0.000 1.036 72 L CA -1.094 53.969 54.840 0.371 0.000 0.807 72 L CB 1.320 43.559 42.059 0.299 0.000 1.231 72 L HN 0.681 nan 8.230 nan 0.000 0.438 73 A N 3.554 126.598 122.820 0.374 0.000 2.288 73 A HA 0.755 5.075 4.320 -0.000 0.000 0.320 73 A C -0.975 176.749 177.584 0.233 0.000 1.217 73 A CA -0.423 51.739 52.037 0.209 0.000 0.840 73 A CB 0.706 19.700 19.000 -0.010 0.000 1.179 73 A HN 0.463 nan 8.150 nan 0.000 0.504 74 L N 2.036 123.399 121.223 0.234 0.000 2.317 74 L HA 0.415 4.755 4.340 -0.000 0.000 0.281 74 L C 0.034 177.101 176.870 0.328 0.000 1.024 74 L CA -0.282 54.710 54.840 0.253 0.000 0.810 74 L CB 1.685 43.847 42.059 0.171 0.000 1.240 74 L HN 0.707 nan 8.230 nan 0.000 0.427 75 D N 1.573 122.160 120.400 0.310 0.000 2.277 75 D HA 0.104 4.743 4.640 -0.000 0.000 0.249 75 D C 0.853 177.172 176.300 0.032 0.000 1.134 75 D CA -0.097 53.994 54.000 0.151 0.000 0.863 75 D CB 1.900 42.801 40.800 0.169 0.000 1.143 75 D HN 0.257 nan 8.370 nan 0.000 0.458 76 V N 3.490 123.338 119.914 -0.109 0.000 2.594 76 V HA -0.213 3.906 4.120 -0.000 0.000 0.253 76 V C 2.401 178.485 176.094 -0.016 0.000 1.069 76 V CA 2.417 64.681 62.300 -0.060 0.000 1.082 76 V CB -0.588 31.166 31.823 -0.114 0.000 0.680 76 V HN 0.827 nan 8.190 nan 0.000 0.469 77 T N -1.065 113.465 114.554 -0.041 0.000 3.055 77 T HA -0.057 4.293 4.350 -0.000 0.000 0.265 77 T C 1.096 175.870 174.700 0.124 0.000 1.111 77 T CA 1.265 63.369 62.100 0.007 0.000 1.118 77 T CB -0.232 68.603 68.868 -0.055 0.000 0.909 77 T HN 0.662 nan 8.240 nan 0.000 0.501 78 N N -0.013 118.802 118.700 0.191 0.000 1.986 78 N HA 0.378 5.118 4.740 -0.000 0.000 0.227 78 N C 0.834 176.558 175.510 0.357 0.000 1.387 78 N CA 0.267 53.560 53.050 0.406 0.000 0.810 78 N CB 0.013 38.690 38.487 0.317 0.000 1.140 78 N HN 0.505 nan 8.380 nan 0.000 0.504 79 A N -0.893 122.051 122.820 0.208 0.000 2.847 79 A HA -0.257 4.063 4.320 -0.000 0.000 0.263 79 A C -0.639 177.016 177.584 0.118 0.000 1.391 79 A CA 0.565 52.660 52.037 0.096 0.000 0.866 79 A CB -2.879 16.093 19.000 -0.047 0.000 1.057 79 A HN 0.439 nan 8.150 nan 0.000 0.673 80 Y N -0.990 119.330 120.300 0.033 0.000 2.309 80 Y HA 0.410 4.960 4.550 -0.000 0.000 0.327 80 Y C 0.902 176.877 175.900 0.125 0.000 1.172 80 Y CA 0.238 58.367 58.100 0.047 0.000 1.280 80 Y CB 1.080 39.577 38.460 0.061 0.000 1.234 80 Y HN 0.190 nan 8.280 nan 0.000 0.512 81 V N 5.766 125.798 119.914 0.197 0.000 2.427 81 V HA 0.027 4.147 4.120 -0.000 0.000 0.268 81 V C 0.780 177.133 176.094 0.431 0.000 1.046 81 V CA 0.024 62.498 62.300 0.289 0.000 0.970 81 V CB 0.544 32.535 31.823 0.281 0.000 1.001 81 V HN 0.820 nan 8.190 nan 0.000 0.476 82 V N 2.459 122.620 119.914 0.411 0.000 3.174 82 V HA 0.697 4.817 4.120 -0.000 0.000 0.254 82 V C 0.787 177.116 176.094 0.392 0.000 1.120 82 V CA 1.113 63.688 62.300 0.458 0.000 1.114 82 V CB -0.127 31.916 31.823 0.367 0.000 0.756 82 V HN 0.988 nan 8.190 nan 0.000 0.467 83 G N -0.435 108.533 108.800 0.280 0.000 2.320 83 G HA2 0.522 4.482 3.960 -0.000 0.000 0.296 83 G HA3 0.522 4.482 3.960 -0.000 0.000 0.296 83 G C -1.663 173.417 174.900 0.300 0.000 1.306 83 G CA -0.185 44.975 45.100 0.100 0.000 0.836 83 G HN 1.031 nan 8.290 nan 0.000 0.517 84 Y N -1.176 119.093 120.300 -0.052 0.000 2.689 84 Y HA 0.899 5.449 4.550 -0.000 0.000 0.333 84 Y C -0.793 174.813 175.900 -0.490 0.000 1.190 84 Y CA -1.579 56.482 58.100 -0.066 0.000 1.063 84 Y CB 1.640 40.150 38.460 0.083 0.000 1.294 84 Y HN 0.751 nan 8.280 nan 0.000 0.466 85 R N 1.877 122.037 120.500 -0.567 0.000 2.628 85 R HA 0.873 5.213 4.340 -0.000 0.000 0.288 85 R C -2.018 174.156 176.300 -0.211 0.000 0.980 85 R CA -0.862 54.776 56.100 -0.771 0.000 0.891 85 R CB 1.863 31.382 30.300 -1.301 0.000 1.188 85 R HN 1.183 nan 8.270 nan 0.000 0.450 86 A N 3.315 126.026 122.820 -0.181 0.000 2.605 86 A HA 0.583 4.903 4.320 -0.000 0.000 0.293 86 A C 0.472 177.984 177.584 -0.120 0.000 1.216 86 A CA 0.053 52.060 52.037 -0.049 0.000 0.742 86 A CB 0.885 19.850 19.000 -0.058 0.000 1.170 86 A HN 1.159 nan 8.150 nan 0.000 0.443 87 G N 3.409 112.197 108.800 -0.019 0.000 2.629 87 G HA2 -0.444 3.516 3.960 -0.000 0.000 0.313 87 G HA3 -0.444 3.516 3.960 -0.000 0.000 0.313 87 G C 1.218 176.078 174.900 -0.067 0.000 1.217 87 G CA 0.803 45.899 45.100 -0.007 0.000 0.994 87 G HN 1.376 nan 8.290 nan 0.000 0.549 88 N N 1.068 119.731 118.700 -0.061 0.000 2.149 88 N HA -0.035 4.705 4.740 -0.000 0.000 0.188 88 N C 1.063 176.501 175.510 -0.120 0.000 1.019 88 N CA 1.960 54.969 53.050 -0.069 0.000 0.857 88 N CB -0.286 38.178 38.487 -0.038 0.000 0.997 88 N HN 0.637 nan 8.380 nan 0.000 0.426 89 S N -0.417 115.191 115.700 -0.152 0.000 2.664 89 S HA 0.761 5.231 4.470 -0.000 0.000 0.304 89 S C -0.453 173.834 174.600 -0.521 0.000 1.099 89 S CA -0.803 57.229 58.200 -0.280 0.000 1.003 89 S CB 2.151 65.260 63.200 -0.152 0.000 1.092 89 S HN 0.538 nan 8.310 nan 0.000 0.525 90 A N 1.213 123.575 122.820 -0.763 0.000 2.393 90 A HA 0.788 5.108 4.320 -0.000 0.000 0.306 90 A C -1.926 174.892 177.584 -1.276 0.000 1.050 90 A CA -0.626 50.848 52.037 -0.939 0.000 0.724 90 A CB 0.735 19.384 19.000 -0.586 0.000 1.248 90 A HN 0.712 nan 8.150 nan 0.000 0.424 91 Y N 0.448 120.134 120.300 -1.023 0.000 2.391 91 Y HA 0.688 5.238 4.550 -0.000 0.000 0.341 91 Y C -0.845 174.394 175.900 -1.103 0.000 0.965 91 Y CA -0.671 56.839 58.100 -0.984 0.000 1.067 91 Y CB 1.897 39.826 38.460 -0.885 0.000 1.199 91 Y HN 0.565 nan 8.280 nan 0.000 0.450 92 F N 2.242 121.940 119.950 -0.419 0.000 2.532 92 F HA 0.541 5.068 4.527 -0.000 0.000 0.321 92 F C -0.523 175.189 175.800 -0.147 0.000 1.089 92 F CA -1.296 56.575 58.000 -0.216 0.000 0.926 92 F CB 0.996 39.932 39.000 -0.105 0.000 1.168 92 F HN 0.252 nan 8.300 nan 0.000 0.459 93 F N 1.020 121.135 119.950 0.274 0.000 2.444 93 F HA 0.096 4.623 4.527 -0.000 0.000 0.331 93 F C 1.179 177.086 175.800 0.179 0.000 1.167 93 F CA -0.322 57.799 58.000 0.201 0.000 1.262 93 F CB 0.164 39.240 39.000 0.127 0.000 1.196 93 F HN 0.424 nan 8.300 nan 0.000 0.583 94 H N 3.389 122.618 119.070 0.264 0.000 3.046 94 H HA 0.080 4.636 4.556 -0.000 0.000 0.303 94 H C -2.218 173.199 175.328 0.147 0.000 1.002 94 H CA -1.463 54.682 56.048 0.162 0.000 1.460 94 H CB 0.492 30.335 29.762 0.134 0.000 1.493 94 H HN 0.213 nan 8.280 nan 0.000 0.559 95 P HA -0.020 nan 4.420 nan 0.000 0.271 95 P C 0.024 177.120 177.300 -0.340 0.000 1.216 95 P CA -0.132 62.842 63.100 -0.211 0.000 0.776 95 P CB 0.556 32.155 31.700 -0.169 0.000 0.881 96 D N 1.215 121.526 120.400 -0.148 0.000 2.427 96 D HA 0.067 4.707 4.640 -0.000 0.000 0.224 96 D C -0.301 175.955 176.300 -0.073 0.000 1.157 96 D CA -0.205 53.735 54.000 -0.100 0.000 0.828 96 D CB -0.494 40.286 40.800 -0.034 0.000 0.974 96 D HN 0.508 nan 8.370 nan 0.000 0.498 97 N N -1.732 116.914 118.700 -0.089 0.000 4.046 97 N HA -0.107 4.633 4.740 -0.000 0.000 0.217 97 N C 0.175 175.651 175.510 -0.056 0.000 1.317 97 N CA -0.702 52.314 53.050 -0.056 0.000 0.871 97 N CB 0.946 39.408 38.487 -0.042 0.000 1.461 97 N HN -0.259 nan 8.380 nan 0.000 0.489 98 Q N -0.292 119.485 119.800 -0.037 0.000 2.123 98 Q HA -0.095 4.245 4.340 -0.000 0.000 0.199 98 Q C 0.457 176.442 176.000 -0.026 0.000 0.966 98 Q CA 1.677 57.461 55.803 -0.031 0.000 0.845 98 Q CB -0.024 28.702 28.738 -0.019 0.000 0.907 98 Q HN 0.683 nan 8.270 nan 0.000 0.439 99 E N 1.236 121.420 120.200 -0.026 0.000 2.058 99 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 99 E C 1.689 178.282 176.600 -0.011 0.000 0.997 99 E CA 1.313 57.700 56.400 -0.022 0.000 0.801 99 E CB -0.326 29.354 29.700 -0.034 0.000 0.746 99 E HN 0.431 nan 8.360 nan 0.000 0.450 100 D N 0.447 120.837 120.400 -0.018 0.000 2.149 100 D HA -0.024 4.616 4.640 -0.000 0.000 0.201 100 D C 1.842 178.137 176.300 -0.008 0.000 0.972 100 D CA 1.385 55.387 54.000 0.004 0.000 0.835 100 D CB -0.258 40.537 40.800 -0.009 0.000 0.966 100 D HN 0.170 nan 8.370 nan 0.000 0.476 101 A N 0.969 123.763 122.820 -0.043 0.000 1.933 101 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 101 A C 2.121 179.668 177.584 -0.061 0.000 1.175 101 A CA 1.366 53.361 52.037 -0.071 0.000 0.628 101 A CB -0.323 18.635 19.000 -0.070 0.000 0.814 101 A HN 0.044 nan 8.150 nan 0.000 0.444 102 E N 0.112 120.304 120.200 -0.014 0.000 2.072 102 E HA -0.071 4.279 4.350 -0.000 0.000 0.190 102 E C 2.299 178.976 176.600 0.128 0.000 0.982 102 E CA 1.134 57.551 56.400 0.028 0.000 0.803 102 E CB -0.364 29.361 29.700 0.043 0.000 0.755 102 E HN 0.460 nan 8.360 nan 0.000 0.453 103 A N 1.919 124.822 122.820 0.138 0.000 1.908 103 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 103 A C 2.319 180.078 177.584 0.290 0.000 1.181 103 A CA 1.744 53.939 52.037 0.262 0.000 0.627 103 A CB -1.000 18.130 19.000 0.216 0.000 0.818 103 A HN 0.482 nan 8.150 nan 0.000 0.445 104 I N -1.397 119.181 120.570 0.014 0.000 2.916 104 I HA -0.114 4.056 4.170 -0.000 0.000 0.267 104 I C 1.954 177.801 176.117 -0.451 0.000 1.263 104 I CA 1.784 62.864 61.300 -0.365 0.000 1.471 104 I CB -0.961 36.674 38.000 -0.608 0.000 1.089 104 I HN 0.330 nan 8.210 nan 0.000 0.468 105 T N -2.355 112.054 114.554 -0.241 0.000 3.051 105 T HA -0.092 4.258 4.350 -0.000 0.000 0.269 105 T C 1.517 176.017 174.700 -0.334 0.000 1.127 105 T CA 0.956 62.872 62.100 -0.306 0.000 1.107 105 T CB -0.766 67.938 68.868 -0.274 0.000 0.898 105 T HN 0.566 nan 8.240 nan 0.000 0.517 106 H N 0.045 119.055 119.070 -0.100 0.000 2.539 106 H HA 0.404 4.960 4.556 -0.000 0.000 0.269 106 H C 0.441 175.764 175.328 -0.010 0.000 0.980 106 H CA -0.069 55.980 56.048 0.002 0.000 1.152 106 H CB 0.395 30.245 29.762 0.147 0.000 1.407 106 H HN 0.366 nan 8.280 nan 0.000 0.564 107 L N 0.719 121.868 121.223 -0.124 0.000 2.334 107 L HA 0.135 4.475 4.340 -0.000 0.000 0.275 107 L C -0.044 176.749 176.870 -0.128 0.000 1.036 107 L CA -0.802 53.847 54.840 -0.320 0.000 0.807 107 L CB 0.806 42.445 42.059 -0.700 0.000 1.231 107 L HN 0.027 nan 8.230 nan 0.000 0.438 108 F N 0.130 120.156 119.950 0.128 0.000 2.907 108 F HA -0.248 4.279 4.527 -0.000 0.000 0.244 108 F C 1.738 177.562 175.800 0.040 0.000 1.007 108 F CA 0.922 58.970 58.000 0.080 0.000 0.872 108 F CB -2.457 36.582 39.000 0.065 0.000 0.767 108 F HN 0.681 nan 8.300 nan 0.000 0.837 109 T N -3.397 111.235 114.554 0.129 0.000 2.962 109 T HA -0.164 4.186 4.350 -0.000 0.000 0.270 109 T C 1.463 176.187 174.700 0.040 0.000 1.088 109 T CA 1.151 63.279 62.100 0.046 0.000 1.127 109 T CB -0.139 68.727 68.868 -0.003 0.000 0.883 109 T HN 0.615 nan 8.240 nan 0.000 0.493 110 D N 2.126 122.568 120.400 0.070 0.000 2.340 110 D HA 0.000 4.640 4.640 -0.000 0.000 0.220 110 D C 0.939 177.250 176.300 0.018 0.000 1.039 110 D CA -0.040 53.984 54.000 0.040 0.000 0.866 110 D CB -0.497 40.333 40.800 0.050 0.000 0.913 110 D HN 0.523 nan 8.370 nan 0.000 0.523 111 V N -1.129 118.795 119.914 0.017 0.000 2.732 111 V HA 0.160 4.280 4.120 -0.000 0.000 0.297 111 V C 0.922 176.970 176.094 -0.077 0.000 1.060 111 V CA -0.553 61.719 62.300 -0.047 0.000 1.038 111 V CB 1.494 33.256 31.823 -0.102 0.000 1.003 111 V HN -0.219 nan 8.190 nan 0.000 0.481 112 Q N 1.663 121.407 119.800 -0.093 0.000 2.269 112 Q HA 0.228 4.568 4.340 -0.000 0.000 0.201 112 Q C 0.120 176.020 176.000 -0.166 0.000 0.946 112 Q CA 0.984 56.727 55.803 -0.101 0.000 0.877 112 Q CB -0.165 28.531 28.738 -0.071 0.000 0.963 112 Q HN 0.851 nan 8.270 nan 0.000 0.472 113 N N 1.249 119.810 118.700 -0.232 0.000 2.491 113 N HA 0.330 5.069 4.740 -0.000 0.000 0.274 113 N C -1.105 174.033 175.510 -0.620 0.000 1.023 113 N CA -0.301 52.488 53.050 -0.435 0.000 0.902 113 N CB 1.678 39.987 38.487 -0.296 0.000 1.267 113 N HN 0.038 nan 8.380 nan 0.000 0.503 114 R N 2.028 122.121 120.500 -0.679 0.000 2.393 114 R HA 0.442 4.782 4.340 -0.000 0.000 0.315 114 R C -1.077 174.827 176.300 -0.662 0.000 0.952 114 R CA -0.542 55.261 56.100 -0.495 0.000 0.842 114 R CB 1.223 31.432 30.300 -0.151 0.000 1.163 114 R HN 0.469 nan 8.270 nan 0.000 0.450 115 Y N 0.076 120.168 120.300 -0.347 0.000 2.499 115 Y HA 0.391 4.941 4.550 -0.000 0.000 0.347 115 Y C 0.198 175.945 175.900 -0.255 0.000 0.987 115 Y CA -0.847 57.080 58.100 -0.288 0.000 1.044 115 Y CB 2.665 40.904 38.460 -0.368 0.000 1.245 115 Y HN 0.364 nan 8.280 nan 0.000 0.461 116 T N 3.975 118.544 114.554 0.025 0.000 2.833 116 T HA 0.423 4.773 4.350 -0.000 0.000 0.297 116 T C -0.593 174.116 174.700 0.014 0.000 1.015 116 T CA -0.718 61.392 62.100 0.016 0.000 0.963 116 T CB -0.061 68.874 68.868 0.113 0.000 0.955 116 T HN 0.192 nan 8.240 nan 0.000 0.449 117 F N 1.483 121.443 119.950 0.017 0.000 2.586 117 F HA 0.318 4.845 4.527 -0.000 0.000 0.344 117 F C 1.616 177.331 175.800 -0.141 0.000 1.188 117 F CA -0.769 57.093 58.000 -0.229 0.000 1.359 117 F CB 0.304 38.750 39.000 -0.923 0.000 1.129 117 F HN 0.649 nan 8.300 nan 0.000 0.609 118 A N 1.783 124.678 122.820 0.124 0.000 2.218 118 A HA 0.217 4.537 4.320 -0.000 0.000 0.209 118 A C 0.009 177.658 177.584 0.109 0.000 1.168 118 A CA 0.129 52.221 52.037 0.093 0.000 0.804 118 A CB -1.016 18.088 19.000 0.174 0.000 0.834 118 A HN 0.521 nan 8.150 nan 0.000 0.482 119 F N -3.094 116.994 119.950 0.231 0.000 2.579 119 F HA 0.810 5.337 4.527 -0.000 0.000 0.324 119 F C 0.496 176.481 175.800 0.308 0.000 1.058 119 F CA -1.326 56.783 58.000 0.182 0.000 0.944 119 F CB 0.470 39.535 39.000 0.108 0.000 1.245 119 F HN -0.011 nan 8.300 nan 0.000 0.477 120 G N -0.513 108.502 108.800 0.358 0.000 2.535 120 G HA2 0.434 4.394 3.960 -0.000 0.000 0.303 120 G HA3 0.434 4.394 3.960 -0.000 0.000 0.303 120 G C 0.373 175.175 174.900 -0.163 0.000 1.237 120 G CA -0.668 44.537 45.100 0.174 0.000 0.986 120 G HN 1.153 nan 8.290 nan 0.000 0.494 121 G N -1.176 107.219 108.800 -0.675 0.000 3.371 121 G HA2 0.158 4.118 3.960 -0.000 0.000 0.248 121 G HA3 0.158 4.118 3.960 -0.000 0.000 0.248 121 G C 0.507 175.045 174.900 -0.604 0.000 1.161 121 G CA -0.272 44.031 45.100 -1.328 0.000 0.796 121 G HN 0.829 nan 8.290 nan 0.000 0.539 122 N N -1.366 117.171 118.700 -0.272 0.000 2.444 122 N HA 0.121 4.861 4.740 -0.000 0.000 0.255 122 N C 0.705 176.115 175.510 -0.166 0.000 1.255 122 N CA -0.558 52.378 53.050 -0.190 0.000 0.933 122 N CB 0.744 39.219 38.487 -0.019 0.000 1.143 122 N HN 0.004 nan 8.380 nan 0.000 0.453 123 Y N -0.271 120.007 120.300 -0.037 0.000 2.165 123 Y HA -0.191 4.359 4.550 -0.000 0.000 0.286 123 Y C 1.760 177.647 175.900 -0.021 0.000 1.155 123 Y CA 1.189 59.269 58.100 -0.033 0.000 1.164 123 Y CB -0.463 37.985 38.460 -0.020 0.000 0.978 123 Y HN 0.627 nan 8.280 nan 0.000 0.513 124 D N -0.250 120.238 120.400 0.148 0.000 2.106 124 D HA -0.201 4.439 4.640 -0.000 0.000 0.191 124 D C 2.338 178.665 176.300 0.046 0.000 0.997 124 D CA 1.492 55.542 54.000 0.084 0.000 0.834 124 D CB -0.206 40.635 40.800 0.068 0.000 0.956 124 D HN 0.149 nan 8.370 nan 0.000 0.448 125 R N 0.241 120.759 120.500 0.031 0.000 2.073 125 R HA -0.101 4.239 4.340 -0.000 0.000 0.234 125 R C 2.254 178.530 176.300 -0.041 0.000 1.134 125 R CA 0.770 56.872 56.100 0.003 0.000 0.952 125 R CB -0.719 29.604 30.300 0.037 0.000 0.850 125 R HN 0.069 nan 8.270 nan 0.000 0.433 126 L N 1.059 122.273 121.223 -0.015 0.000 2.083 126 L HA -0.112 4.228 4.340 -0.000 0.000 0.209 126 L C 1.953 178.826 176.870 0.005 0.000 1.083 126 L CA 1.815 56.652 54.840 -0.005 0.000 0.752 126 L CB -0.751 41.346 42.059 0.063 0.000 0.899 126 L HN 0.310 nan 8.230 nan 0.000 0.433 127 E N -1.276 118.944 120.200 0.033 0.000 2.106 127 E HA -0.220 4.130 4.350 -0.000 0.000 0.192 127 E C 2.137 178.728 176.600 -0.016 0.000 0.984 127 E CA 0.835 57.244 56.400 0.015 0.000 0.806 127 E CB -0.070 29.643 29.700 0.022 0.000 0.750 127 E HN 0.583 nan 8.360 nan 0.000 0.458 128 Q N 0.224 120.008 119.800 -0.026 0.000 2.050 128 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 128 Q C 2.142 178.099 176.000 -0.071 0.000 0.980 128 Q CA 1.085 56.863 55.803 -0.041 0.000 0.840 128 Q CB -0.063 28.651 28.738 -0.040 0.000 0.898 128 Q HN 0.170 nan 8.270 nan 0.000 0.424 129 L N 0.123 121.276 121.223 -0.118 0.000 2.093 129 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 129 L C 2.213 179.018 176.870 -0.108 0.000 1.085 129 L CA 1.757 56.497 54.840 -0.166 0.000 0.755 129 L CB -0.832 41.035 42.059 -0.320 0.000 0.904 129 L HN 0.162 nan 8.230 nan 0.000 0.435 130 A N -1.041 121.737 122.820 -0.071 0.000 2.067 130 A HA 0.283 4.603 4.320 -0.000 0.000 0.217 130 A C 1.819 179.382 177.584 -0.035 0.000 1.156 130 A CA 0.880 52.892 52.037 -0.043 0.000 0.683 130 A CB -0.735 18.255 19.000 -0.017 0.000 0.808 130 A HN 0.527 nan 8.150 nan 0.000 0.455 131 G N -1.162 107.617 108.800 -0.035 0.000 2.176 131 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.252 131 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.252 131 G C -0.201 174.686 174.900 -0.021 0.000 1.024 131 G CA 0.377 45.461 45.100 -0.027 0.000 0.755 131 G HN 0.612 nan 8.290 nan 0.000 0.507 132 N N -1.282 117.406 118.700 -0.020 0.000 2.636 132 N HA 0.451 5.191 4.740 -0.000 0.000 0.261 132 N C -0.235 175.263 175.510 -0.020 0.000 1.195 132 N CA -0.633 52.406 53.050 -0.019 0.000 0.902 132 N CB 1.525 40.001 38.487 -0.019 0.000 1.627 132 N HN 0.117 nan 8.380 nan 0.000 0.491 133 L N 1.634 122.841 121.223 -0.027 0.000 2.416 133 L HA 0.449 4.789 4.340 -0.000 0.000 0.262 133 L C 2.084 178.920 176.870 -0.057 0.000 1.093 133 L CA -0.592 54.225 54.840 -0.038 0.000 0.801 133 L CB 0.938 42.975 42.059 -0.037 0.000 1.191 133 L HN 0.470 nan 8.230 nan 0.000 0.459 134 R N 0.597 121.039 120.500 -0.096 0.000 2.103 134 R HA -0.168 4.172 4.340 -0.000 0.000 0.242 134 R C 1.786 178.029 176.300 -0.095 0.000 1.142 134 R CA 1.716 57.736 56.100 -0.134 0.000 0.960 134 R CB -0.129 30.020 30.300 -0.253 0.000 0.858 134 R HN 0.643 nan 8.270 nan 0.000 0.439 135 E N 0.098 120.250 120.200 -0.080 0.000 2.401 135 E HA -0.186 4.164 4.350 -0.000 0.000 0.199 135 E C 0.436 177.010 176.600 -0.044 0.000 1.023 135 E CA 1.194 57.559 56.400 -0.058 0.000 0.859 135 E CB -0.340 29.331 29.700 -0.048 0.000 0.780 135 E HN 0.548 nan 8.360 nan 0.000 0.523 136 N N 0.012 118.687 118.700 -0.042 0.000 2.184 136 N HA 0.230 4.970 4.740 -0.000 0.000 0.206 136 N C -0.193 175.299 175.510 -0.029 0.000 1.151 136 N CA -0.176 52.855 53.050 -0.032 0.000 0.878 136 N CB 0.806 39.277 38.487 -0.027 0.000 1.014 136 N HN 0.031 nan 8.380 nan 0.000 0.512 137 I N 1.724 122.273 120.570 -0.034 0.000 2.312 137 I HA 0.131 4.301 4.170 -0.000 0.000 0.290 137 I C -0.097 176.004 176.117 -0.026 0.000 1.008 137 I CA -0.548 60.736 61.300 -0.026 0.000 1.226 137 I CB 1.139 39.125 38.000 -0.022 0.000 1.371 137 I HN -0.012 nan 8.210 nan 0.000 0.468 138 E N 6.579 126.766 120.200 -0.021 0.000 2.384 138 E HA 0.321 4.671 4.350 -0.000 0.000 0.266 138 E C -0.834 175.756 176.600 -0.017 0.000 1.012 138 E CA -0.089 56.299 56.400 -0.020 0.000 0.901 138 E CB 1.052 30.741 29.700 -0.017 0.000 0.967 138 E HN 0.439 nan 8.360 nan 0.000 0.435 139 L N 1.552 122.762 121.223 -0.022 0.000 2.333 139 L HA 0.779 5.119 4.340 -0.000 0.000 0.269 139 L C 0.452 177.304 176.870 -0.030 0.000 1.010 139 L CA -0.523 54.304 54.840 -0.020 0.000 0.818 139 L CB 1.939 43.983 42.059 -0.024 0.000 1.306 139 L HN 0.786 nan 8.230 nan 0.000 0.430 140 G N 0.552 109.332 108.800 -0.034 0.000 2.356 140 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.300 140 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.300 140 G C -0.306 174.574 174.900 -0.034 0.000 1.331 140 G CA -0.378 44.692 45.100 -0.050 0.000 0.905 140 G HN 0.587 nan 8.290 nan 0.000 0.587 141 N N -0.451 118.226 118.700 -0.037 0.000 2.188 141 N HA -0.104 4.636 4.740 -0.000 0.000 0.184 141 N C 2.278 177.791 175.510 0.005 0.000 1.018 141 N CA 2.019 55.068 53.050 -0.002 0.000 0.858 141 N CB -0.218 38.266 38.487 -0.005 0.000 0.989 141 N HN 0.678 nan 8.380 nan 0.000 0.426 142 G N 1.490 110.285 108.800 -0.008 0.000 2.433 142 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.216 142 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.216 142 G C -0.841 174.061 174.900 0.002 0.000 1.186 142 G CA 0.384 45.480 45.100 -0.006 0.000 0.779 142 G HN 0.377 nan 8.290 nan 0.000 0.543 143 P HA -0.041 nan 4.420 nan 0.000 0.218 143 P C 1.954 179.262 177.300 0.014 0.000 1.149 143 P CA 0.409 63.512 63.100 0.004 0.000 0.817 143 P CB -0.009 31.691 31.700 0.000 0.000 0.785 144 L N 0.325 121.565 121.223 0.028 0.000 2.056 144 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 144 L C 2.307 179.202 176.870 0.041 0.000 1.078 144 L CA 1.955 56.827 54.840 0.052 0.000 0.749 144 L CB -1.356 40.763 42.059 0.100 0.000 0.901 144 L HN -0.136 nan 8.230 nan 0.000 0.433 145 E N 0.054 120.274 120.200 0.033 0.000 2.070 145 E HA -0.274 4.075 4.350 -0.000 0.000 0.197 145 E C 1.970 178.583 176.600 0.022 0.000 1.004 145 E CA 2.103 58.517 56.400 0.023 0.000 0.805 145 E CB -0.224 29.487 29.700 0.018 0.000 0.744 145 E HN 0.645 nan 8.360 nan 0.000 0.451 146 E N -0.123 120.089 120.200 0.020 0.000 2.106 146 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 146 E C 2.107 178.713 176.600 0.010 0.000 0.984 146 E CA 0.880 57.293 56.400 0.023 0.000 0.806 146 E CB -0.235 29.475 29.700 0.016 0.000 0.750 146 E HN 0.430 nan 8.360 nan 0.000 0.458 147 A N 1.257 124.072 122.820 -0.010 0.000 1.933 147 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 147 A C 2.179 179.716 177.584 -0.079 0.000 1.175 147 A CA 1.098 53.103 52.037 -0.053 0.000 0.628 147 A CB -0.609 18.363 19.000 -0.046 0.000 0.814 147 A HN 0.146 nan 8.150 nan 0.000 0.444 148 I N -0.282 120.266 120.570 -0.037 0.000 2.226 148 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 148 I C 2.644 178.753 176.117 -0.013 0.000 1.100 148 I CA 1.481 62.759 61.300 -0.037 0.000 1.374 148 I CB -0.257 37.736 38.000 -0.012 0.000 1.057 148 I HN 0.230 nan 8.210 nan 0.000 0.413 149 S N 0.651 116.363 115.700 0.020 0.000 2.368 149 S HA -0.100 4.370 4.470 -0.000 0.000 0.224 149 S C 2.281 176.986 174.600 0.174 0.000 1.029 149 S CA 1.190 59.442 58.200 0.087 0.000 0.988 149 S CB -0.334 62.968 63.200 0.171 0.000 0.838 149 S HN 0.527 nan 8.310 nan 0.000 0.462 150 A N 1.519 124.404 122.820 0.108 0.000 1.883 150 A HA -0.062 4.257 4.320 -0.000 0.000 0.217 150 A C 2.059 179.646 177.584 0.005 0.000 1.186 150 A CA 1.295 53.383 52.037 0.085 0.000 0.624 150 A CB -0.788 18.203 19.000 -0.015 0.000 0.822 150 A HN 0.366 nan 8.150 nan 0.000 0.444 151 L N -1.897 119.232 121.223 -0.156 0.000 2.042 151 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 151 L C 2.376 179.224 176.870 -0.037 0.000 1.076 151 L CA 2.032 56.678 54.840 -0.323 0.000 0.749 151 L CB -1.161 40.526 42.059 -0.622 0.000 0.893 151 L HN 0.603 nan 8.230 nan 0.000 0.432 152 Y N -1.513 118.725 120.300 -0.104 0.000 2.145 152 Y HA -0.305 4.245 4.550 -0.000 0.000 0.286 152 Y C 2.244 178.042 175.900 -0.169 0.000 1.145 152 Y CA 1.645 59.656 58.100 -0.148 0.000 1.148 152 Y CB -0.319 37.929 38.460 -0.354 0.000 0.981 152 Y HN 0.174 nan 8.280 nan 0.000 0.507 153 Y N -1.569 118.794 120.300 0.106 0.000 2.571 153 Y HA -0.157 4.393 4.550 -0.000 0.000 0.294 153 Y C 2.036 177.931 175.900 -0.008 0.000 1.141 153 Y CA 0.675 58.807 58.100 0.054 0.000 1.308 153 Y CB -1.017 37.508 38.460 0.107 0.000 1.002 153 Y HN 0.298 nan 8.280 nan 0.000 0.551 154 Y N 0.923 121.210 120.300 -0.021 0.000 2.224 154 Y HA -0.268 4.282 4.550 -0.000 0.000 0.289 154 Y C 2.580 178.414 175.900 -0.110 0.000 1.146 154 Y CA 1.488 59.536 58.100 -0.087 0.000 1.182 154 Y CB -0.474 37.878 38.460 -0.179 0.000 0.983 154 Y HN 0.144 nan 8.280 nan 0.000 0.524 155 S N -1.933 113.705 115.700 -0.103 0.000 2.547 155 S HA -0.115 4.355 4.470 -0.000 0.000 0.235 155 S C 1.470 176.013 174.600 -0.096 0.000 0.980 155 S CA 1.104 59.264 58.200 -0.066 0.000 0.941 155 S CB -1.010 62.151 63.200 -0.066 0.000 0.763 155 S HN 0.583 nan 8.310 nan 0.000 0.532 156 T N -3.816 110.694 114.554 -0.074 0.000 3.084 156 T HA 0.571 4.921 4.350 -0.000 0.000 0.270 156 T C 1.368 176.052 174.700 -0.027 0.000 1.008 156 T CA 0.357 62.456 62.100 -0.001 0.000 0.900 156 T CB 0.078 69.028 68.868 0.137 0.000 1.084 156 T HN 1.039 nan 8.240 nan 0.000 0.538 157 G N 0.512 109.240 108.800 -0.120 0.000 2.162 157 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.260 157 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.260 157 G C 1.024 175.886 174.900 -0.064 0.000 0.976 157 G CA 0.045 45.065 45.100 -0.134 0.000 0.655 157 G HN 0.964 nan 8.290 nan 0.000 0.533 158 G N -1.030 107.772 108.800 0.004 0.000 2.551 158 G HA2 0.348 4.308 3.960 -0.000 0.000 0.216 158 G HA3 0.348 4.308 3.960 -0.000 0.000 0.216 158 G C 0.639 175.570 174.900 0.051 0.000 1.137 158 G CA 1.451 46.562 45.100 0.018 0.000 0.798 158 G HN 0.689 nan 8.290 nan 0.000 0.536 159 T N 1.796 116.417 114.554 0.113 0.000 2.794 159 T HA 0.438 4.788 4.350 -0.000 0.000 0.280 159 T C -0.456 174.357 174.700 0.189 0.000 0.987 159 T CA -0.557 61.642 62.100 0.166 0.000 0.993 159 T CB 2.024 71.036 68.868 0.241 0.000 0.939 159 T HN -0.032 nan 8.240 nan 0.000 0.449 160 Q N 2.541 122.407 119.800 0.110 0.000 2.340 160 Q HA 0.192 4.532 4.340 -0.000 0.000 0.249 160 Q C 1.308 177.370 176.000 0.102 0.000 0.957 160 Q CA -0.484 55.375 55.803 0.093 0.000 0.882 160 Q CB 0.875 29.636 28.738 0.037 0.000 1.235 160 Q HN 0.540 nan 8.270 nan 0.000 0.439 161 L N 3.570 124.857 121.223 0.107 0.000 2.051 161 L HA -0.185 4.155 4.340 -0.000 0.000 0.214 161 L C -0.825 176.009 176.870 -0.060 0.000 1.076 161 L CA 2.334 57.193 54.840 0.031 0.000 0.758 161 L CB -1.446 40.627 42.059 0.022 0.000 0.890 161 L HN 0.475 nan 8.230 nan 0.000 0.433 162 P HA -0.070 nan 4.420 nan 0.000 0.221 162 P C 1.499 178.770 177.300 -0.047 0.000 1.150 162 P CA 1.273 64.341 63.100 -0.053 0.000 0.800 162 P CB 0.051 31.730 31.700 -0.035 0.000 0.787 163 T N -0.227 114.305 114.554 -0.037 0.000 2.942 163 T HA -0.020 4.330 4.350 -0.000 0.000 0.265 163 T C 1.623 176.266 174.700 -0.094 0.000 1.062 163 T CA 0.473 62.548 62.100 -0.042 0.000 1.139 163 T CB -0.685 68.175 68.868 -0.014 0.000 0.883 163 T HN 0.026 nan 8.240 nan 0.000 0.468 164 L N 1.346 122.487 121.223 -0.136 0.000 2.017 164 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 164 L C 2.744 179.491 176.870 -0.205 0.000 1.073 164 L CA 2.052 56.711 54.840 -0.302 0.000 0.745 164 L CB -1.107 40.684 42.059 -0.447 0.000 0.894 164 L HN 0.273 nan 8.230 nan 0.000 0.432 165 A N 0.053 122.840 122.820 -0.056 0.000 1.908 165 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 165 A C 2.426 180.068 177.584 0.096 0.000 1.181 165 A CA 1.833 53.922 52.037 0.088 0.000 0.627 165 A CB -0.691 18.287 19.000 -0.036 0.000 0.818 165 A HN 0.493 nan 8.150 nan 0.000 0.445 166 R N -0.244 120.263 120.500 0.012 0.000 2.081 166 R HA -0.108 4.232 4.340 -0.000 0.000 0.235 166 R C 2.292 178.601 176.300 0.015 0.000 1.131 166 R CA 1.749 57.858 56.100 0.015 0.000 0.960 166 R CB -0.278 30.015 30.300 -0.013 0.000 0.856 166 R HN 0.508 nan 8.270 nan 0.000 0.436 167 S N 0.229 115.894 115.700 -0.059 0.000 2.368 167 S HA -0.104 4.366 4.470 -0.000 0.000 0.225 167 S C 1.524 176.089 174.600 -0.058 0.000 1.030 167 S CA 1.141 59.269 58.200 -0.119 0.000 0.999 167 S CB -0.286 62.748 63.200 -0.277 0.000 0.844 167 S HN 0.238 nan 8.310 nan 0.000 0.459 168 F N 1.647 121.602 119.950 0.009 0.000 2.134 168 F HA 0.028 4.555 4.527 -0.000 0.000 0.299 168 F C 2.060 177.924 175.800 0.107 0.000 1.097 168 F CA 0.208 58.257 58.000 0.081 0.000 1.264 168 F CB -0.728 38.392 39.000 0.200 0.000 1.001 168 F HN 0.142 nan 8.300 nan 0.000 0.479 169 I N -0.428 120.323 120.570 0.303 0.000 2.208 169 I HA -0.337 3.833 4.170 -0.000 0.000 0.245 169 I C 2.330 178.556 176.117 0.181 0.000 1.097 169 I CA 1.399 62.851 61.300 0.253 0.000 1.363 169 I CB -0.425 37.675 38.000 0.166 0.000 1.051 169 I HN 0.094 nan 8.210 nan 0.000 0.413 170 I N -0.257 120.386 120.570 0.121 0.000 2.163 170 I HA -0.321 3.849 4.170 -0.000 0.000 0.240 170 I C 2.693 178.879 176.117 0.115 0.000 1.081 170 I CA 1.208 62.559 61.300 0.084 0.000 1.353 170 I CB -0.367 37.660 38.000 0.045 0.000 1.054 170 I HN 0.333 nan 8.210 nan 0.000 0.407 171 C N 0.813 120.194 119.300 0.134 0.000 2.413 171 C HA -0.158 4.302 4.460 -0.000 0.000 0.276 171 C C 2.741 177.837 174.990 0.177 0.000 1.236 171 C CA 0.716 59.829 59.018 0.159 0.000 1.735 171 C CB -0.835 27.004 27.740 0.166 0.000 2.031 171 C HN 0.425 nan 8.230 nan 0.000 0.474 172 I N 0.344 121.030 120.570 0.194 0.000 2.226 172 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 172 I C 2.645 178.838 176.117 0.128 0.000 1.100 172 I CA 1.618 63.000 61.300 0.136 0.000 1.374 172 I CB -0.548 37.506 38.000 0.090 0.000 1.057 172 I HN 0.485 nan 8.210 nan 0.000 0.413 173 Q N -0.078 119.817 119.800 0.158 0.000 2.123 173 Q HA -0.073 4.267 4.340 -0.000 0.000 0.199 173 Q C 2.226 178.291 176.000 0.108 0.000 0.966 173 Q CA 1.195 57.069 55.803 0.118 0.000 0.845 173 Q CB -0.004 28.775 28.738 0.069 0.000 0.907 173 Q HN 0.529 nan 8.270 nan 0.000 0.439 174 M N -0.423 119.255 119.600 0.129 0.000 2.506 174 M HA -0.031 4.449 4.480 -0.000 0.000 0.260 174 M C 1.103 177.535 176.300 0.219 0.000 1.104 174 M CA 0.589 55.996 55.300 0.180 0.000 1.112 174 M CB 0.368 33.071 32.600 0.171 0.000 1.401 174 M HN 0.191 nan 8.290 nan 0.000 0.473 175 I N -1.543 119.117 120.570 0.151 0.000 3.523 175 I HA 0.065 4.235 4.170 -0.000 0.000 0.244 175 I C 2.212 178.319 176.117 -0.018 0.000 1.110 175 I CA 0.731 62.085 61.300 0.089 0.000 1.517 175 I CB -1.317 36.787 38.000 0.173 0.000 1.505 175 I HN 0.027 nan 8.210 nan 0.000 0.460 176 S N 1.283 116.978 115.700 -0.008 0.000 2.356 176 S HA -0.123 4.347 4.470 -0.000 0.000 0.223 176 S C 1.722 176.252 174.600 -0.115 0.000 1.032 176 S CA 1.236 59.384 58.200 -0.087 0.000 1.005 176 S CB -0.183 62.939 63.200 -0.129 0.000 0.867 176 S HN 0.394 nan 8.310 nan 0.000 0.449 177 E N 1.614 121.796 120.200 -0.031 0.000 2.106 177 E HA 0.000 4.350 4.350 -0.000 0.000 0.192 177 E C 2.299 178.973 176.600 0.123 0.000 0.984 177 E CA 0.975 57.407 56.400 0.052 0.000 0.806 177 E CB -0.435 29.330 29.700 0.109 0.000 0.750 177 E HN 0.504 nan 8.360 nan 0.000 0.458 178 A N 1.521 124.387 122.820 0.077 0.000 1.969 178 A HA 0.000 4.320 4.320 -0.000 0.000 0.218 178 A C 2.396 179.976 177.584 -0.006 0.000 1.169 178 A CA 1.656 53.743 52.037 0.083 0.000 0.635 178 A CB -0.376 18.694 19.000 0.117 0.000 0.810 178 A HN 0.253 nan 8.150 nan 0.000 0.445 179 A N -0.190 122.574 122.820 -0.094 0.000 1.929 179 A HA -0.087 4.233 4.320 -0.000 0.000 0.216 179 A C 2.221 179.733 177.584 -0.120 0.000 1.176 179 A CA 1.344 53.295 52.037 -0.143 0.000 0.628 179 A CB -0.355 18.537 19.000 -0.180 0.000 0.816 179 A HN 0.535 nan 8.150 nan 0.000 0.444 180 R N -2.002 118.393 120.500 -0.174 0.000 2.090 180 R HA 0.075 4.415 4.340 -0.000 0.000 0.228 180 R C -0.645 175.407 176.300 -0.414 0.000 1.110 180 R CA 0.668 56.544 56.100 -0.372 0.000 0.973 180 R CB -0.058 29.752 30.300 -0.817 0.000 0.869 180 R HN 0.476 nan 8.270 nan 0.000 0.440 181 F N -0.127 119.835 119.950 0.020 0.000 2.507 181 F HA 0.235 4.761 4.527 -0.000 0.000 0.328 181 F C 0.806 176.664 175.800 0.097 0.000 1.136 181 F CA -0.942 57.117 58.000 0.100 0.000 0.930 181 F CB 2.052 41.135 39.000 0.137 0.000 1.166 181 F HN -0.292 nan 8.300 nan 0.000 0.436 182 Q N 1.375 121.336 119.800 0.267 0.000 2.170 182 Q HA -0.212 4.128 4.340 -0.000 0.000 0.203 182 Q C 1.695 177.823 176.000 0.214 0.000 0.976 182 Q CA 1.618 57.531 55.803 0.184 0.000 0.858 182 Q CB -0.279 28.548 28.738 0.148 0.000 0.907 182 Q HN 0.795 nan 8.270 nan 0.000 0.433 183 Y N 0.713 121.114 120.300 0.169 0.000 2.128 183 Y HA -0.246 4.304 4.550 -0.000 0.000 0.284 183 Y C 1.704 177.648 175.900 0.074 0.000 1.154 183 Y CA 1.614 59.777 58.100 0.104 0.000 1.149 183 Y CB -0.019 38.491 38.460 0.083 0.000 0.976 183 Y HN 0.059 nan 8.280 nan 0.000 0.505 184 I N -0.028 120.673 120.570 0.218 0.000 2.353 184 I HA -0.222 3.948 4.170 -0.000 0.000 0.248 184 I C 2.479 178.635 176.117 0.066 0.000 1.119 184 I CA 1.533 62.889 61.300 0.094 0.000 1.417 184 I CB -0.443 37.640 38.000 0.139 0.000 1.078 184 I HN 0.325 nan 8.210 nan 0.000 0.421 185 E N 1.436 121.708 120.200 0.119 0.000 2.110 185 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 185 E C 2.256 178.924 176.600 0.115 0.000 0.988 185 E CA 1.382 57.875 56.400 0.155 0.000 0.804 185 E CB -0.148 29.616 29.700 0.106 0.000 0.745 185 E HN 0.495 nan 8.360 nan 0.000 0.458 186 G N 0.948 109.756 108.800 0.014 0.000 2.402 186 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.216 186 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.216 186 G C 1.422 176.263 174.900 -0.098 0.000 1.162 186 G CA 0.528 45.601 45.100 -0.045 0.000 0.777 186 G HN 0.241 nan 8.290 nan 0.000 0.539 187 E N -0.111 119.984 120.200 -0.175 0.000 2.110 187 E HA -0.095 4.255 4.350 -0.000 0.000 0.193 187 E C 2.604 179.147 176.600 -0.095 0.000 0.988 187 E CA 0.786 57.087 56.400 -0.165 0.000 0.804 187 E CB -0.147 29.433 29.700 -0.200 0.000 0.745 187 E HN 0.315 nan 8.360 nan 0.000 0.458 188 M N 0.061 119.616 119.600 -0.074 0.000 2.156 188 M HA -0.064 4.416 4.480 -0.000 0.000 0.264 188 M C 2.120 178.293 176.300 -0.213 0.000 1.067 188 M CA 1.244 56.450 55.300 -0.156 0.000 1.131 188 M CB -0.888 31.603 32.600 -0.183 0.000 1.368 188 M HN -0.004 nan 8.290 nan 0.000 0.416 189 R N -0.537 119.908 120.500 -0.091 0.000 2.105 189 R HA -0.106 4.234 4.340 -0.000 0.000 0.239 189 R C 2.225 178.479 176.300 -0.077 0.000 1.135 189 R CA 1.843 57.911 56.100 -0.053 0.000 0.967 189 R CB -0.713 29.618 30.300 0.052 0.000 0.861 189 R HN 0.364 nan 8.270 nan 0.000 0.442 190 T N 0.391 114.918 114.554 -0.044 0.000 2.746 190 T HA -0.114 4.236 4.350 -0.000 0.000 0.267 190 T C 1.752 176.474 174.700 0.037 0.000 1.039 190 T CA 1.214 63.327 62.100 0.022 0.000 1.142 190 T CB -0.106 68.800 68.868 0.064 0.000 0.866 190 T HN 0.268 nan 8.240 nan 0.000 0.444 191 R N 0.323 120.812 120.500 -0.018 0.000 2.083 191 R HA 0.020 4.360 4.340 -0.000 0.000 0.237 191 R C 2.453 178.724 176.300 -0.049 0.000 1.137 191 R CA 1.299 57.388 56.100 -0.019 0.000 0.951 191 R CB -0.460 29.803 30.300 -0.061 0.000 0.851 191 R HN 0.397 nan 8.270 nan 0.000 0.434 192 I N 0.096 120.598 120.570 -0.113 0.000 2.252 192 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 192 I C 2.755 178.797 176.117 -0.125 0.000 1.102 192 I CA 1.143 62.374 61.300 -0.114 0.000 1.385 192 I CB -0.320 37.593 38.000 -0.146 0.000 1.064 192 I HN 0.184 nan 8.210 nan 0.000 0.414 193 R N 0.746 121.125 120.500 -0.202 0.000 2.083 193 R HA -0.216 4.124 4.340 -0.000 0.000 0.237 193 R C 1.670 177.673 176.300 -0.494 0.000 1.137 193 R CA 1.975 57.836 56.100 -0.398 0.000 0.951 193 R CB -0.197 29.726 30.300 -0.628 0.000 0.851 193 R HN 0.303 nan 8.270 nan 0.000 0.434 194 Y N 0.034 120.317 120.300 -0.028 0.000 2.468 194 Y HA 0.204 4.754 4.550 -0.000 0.000 0.268 194 Y C 0.257 176.139 175.900 -0.030 0.000 1.177 194 Y CA -0.117 57.967 58.100 -0.027 0.000 1.265 194 Y CB -0.132 38.311 38.460 -0.028 0.000 1.103 194 Y HN 0.218 nan 8.280 nan 0.000 0.522 195 N N 1.018 119.740 118.700 0.037 0.000 2.727 195 N HA -0.235 4.505 4.740 -0.000 0.000 0.249 195 N C -0.757 174.769 175.510 0.028 0.000 1.048 195 N CA 0.190 53.248 53.050 0.013 0.000 0.714 195 N CB -0.588 37.901 38.487 0.004 0.000 0.959 195 N HN 0.092 nan 8.380 nan 0.000 0.544 196 R N 0.701 121.226 120.500 0.041 0.000 2.536 196 R HA 0.511 4.851 4.340 -0.000 0.000 0.279 196 R C 0.330 176.629 176.300 -0.001 0.000 1.001 196 R CA -0.540 55.576 56.100 0.027 0.000 1.027 196 R CB 0.954 31.281 30.300 0.044 0.000 1.096 196 R HN 0.333 nan 8.270 nan 0.000 0.502 197 R N 1.196 121.692 120.500 -0.007 0.000 2.422 197 R HA 0.480 4.819 4.340 -0.000 0.000 0.307 197 R C -1.489 174.801 176.300 -0.016 0.000 1.004 197 R CA -0.199 55.892 56.100 -0.015 0.000 0.882 197 R CB 0.707 31.000 30.300 -0.013 0.000 1.164 197 R HN 0.881 nan 8.270 nan 0.000 0.489 198 S N 2.214 117.902 115.700 -0.021 0.000 2.541 198 S HA 0.667 5.137 4.470 -0.000 0.000 0.271 198 S C -0.453 174.131 174.600 -0.027 0.000 1.133 198 S CA -0.953 57.233 58.200 -0.023 0.000 0.876 198 S CB 1.774 64.960 63.200 -0.023 0.000 1.105 198 S HN 0.685 nan 8.310 nan 0.000 0.470 199 A N 2.598 125.401 122.820 -0.028 0.000 2.406 199 A HA 0.649 4.969 4.320 -0.000 0.000 0.243 199 A C -2.201 175.361 177.584 -0.036 0.000 1.082 199 A CA -1.170 50.847 52.037 -0.033 0.000 0.786 199 A CB -0.757 18.223 19.000 -0.033 0.000 1.029 199 A HN 0.713 nan 8.150 nan 0.000 0.495 200 P HA 0.217 nan 4.420 nan 0.000 0.275 200 P C -0.966 176.313 177.300 -0.036 0.000 1.227 200 P CA -0.195 62.879 63.100 -0.043 0.000 0.781 200 P CB 0.734 32.398 31.700 -0.061 0.000 0.906 201 D N 3.030 123.418 120.400 -0.020 0.000 2.411 201 D HA 0.178 4.818 4.640 -0.000 0.000 0.251 201 D C -1.856 174.436 176.300 -0.013 0.000 1.201 201 D CA -1.781 52.212 54.000 -0.012 0.000 0.996 201 D CB -0.703 40.098 40.800 0.003 0.000 1.101 201 D HN 0.096 nan 8.370 nan 0.000 0.504 202 P HA -0.178 nan 4.420 nan 0.000 0.218 202 P C 1.382 178.667 177.300 -0.025 0.000 1.148 202 P CA 1.834 64.921 63.100 -0.020 0.000 0.822 202 P CB -0.087 31.605 31.700 -0.014 0.000 0.784 203 S N -1.258 114.440 115.700 -0.004 0.000 2.368 203 S HA -0.142 4.328 4.470 -0.000 0.000 0.225 203 S C 1.978 176.552 174.600 -0.043 0.000 1.030 203 S CA 1.587 59.767 58.200 -0.033 0.000 0.999 203 S CB -1.679 61.541 63.200 0.033 0.000 0.844 203 S HN -0.039 nan 8.310 nan 0.000 0.459 204 V N 2.185 122.124 119.914 0.042 0.000 2.270 204 V HA -0.106 4.014 4.120 -0.000 0.000 0.245 204 V C 2.538 178.567 176.094 -0.109 0.000 1.043 204 V CA 1.982 64.278 62.300 -0.005 0.000 1.014 204 V CB -0.760 31.067 31.823 0.008 0.000 0.645 204 V HN 0.482 nan 8.190 nan 0.000 0.447 205 I N -0.048 120.466 120.570 -0.092 0.000 2.208 205 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 205 I C 2.529 178.593 176.117 -0.087 0.000 1.097 205 I CA 1.889 63.123 61.300 -0.110 0.000 1.363 205 I CB -0.596 37.346 38.000 -0.098 0.000 1.051 205 I HN 0.319 nan 8.210 nan 0.000 0.413 206 T N 1.059 115.568 114.554 -0.075 0.000 2.788 206 T HA -0.100 4.249 4.350 -0.000 0.000 0.268 206 T C 1.945 176.605 174.700 -0.068 0.000 1.044 206 T CA 1.134 63.204 62.100 -0.050 0.000 1.139 206 T CB -0.221 68.624 68.868 -0.037 0.000 0.867 206 T HN 0.237 nan 8.240 nan 0.000 0.454 207 L N 0.615 121.728 121.223 -0.183 0.000 2.046 207 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 207 L C 2.726 179.448 176.870 -0.245 0.000 1.077 207 L CA 1.465 56.096 54.840 -0.348 0.000 0.747 207 L CB -0.519 41.050 42.059 -0.817 0.000 0.896 207 L HN 0.345 nan 8.230 nan 0.000 0.432 208 E N -0.022 120.062 120.200 -0.194 0.000 2.085 208 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 208 E C 1.860 178.583 176.600 0.204 0.000 0.994 208 E CA 1.268 57.696 56.400 0.048 0.000 0.801 208 E CB -0.123 29.585 29.700 0.014 0.000 0.743 208 E HN 0.451 nan 8.360 nan 0.000 0.453 209 N N 0.132 118.906 118.700 0.123 0.000 2.309 209 N HA -0.052 4.688 4.740 -0.000 0.000 0.182 209 N C 1.298 176.921 175.510 0.188 0.000 1.018 209 N CA 0.827 53.969 53.050 0.154 0.000 0.876 209 N CB 0.052 38.587 38.487 0.080 0.000 0.972 209 N HN -0.050 nan 8.380 nan 0.000 0.434 210 S N -0.731 115.088 115.700 0.199 0.000 2.556 210 S HA 0.041 4.511 4.470 -0.000 0.000 0.216 210 S C 1.169 175.962 174.600 0.322 0.000 0.970 210 S CA -0.638 57.684 58.200 0.203 0.000 0.912 210 S CB 0.111 63.393 63.200 0.137 0.000 0.790 210 S HN 0.452 nan 8.310 nan 0.000 0.504 211 W N 3.174 124.637 121.300 0.271 0.000 2.317 211 W HA -0.168 4.492 4.660 -0.000 0.000 0.318 211 W C 2.160 178.750 176.519 0.118 0.000 1.227 211 W CA 1.767 59.284 57.345 0.287 0.000 1.269 211 W CB -0.957 28.703 29.460 0.334 0.000 1.155 211 W HN 0.296 nan 8.180 nan 0.000 0.484 212 G N -0.174 108.712 108.800 0.144 0.000 2.418 212 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.217 212 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.217 212 G C 1.560 176.368 174.900 -0.153 0.000 1.158 212 G CA 1.140 46.169 45.100 -0.118 0.000 0.771 212 G HN 0.110 nan 8.290 nan 0.000 0.545 213 R N 0.039 120.502 120.500 -0.061 0.000 2.073 213 R HA 0.198 4.538 4.340 -0.000 0.000 0.229 213 R C 2.684 178.877 176.300 -0.177 0.000 1.120 213 R CA 0.551 56.586 56.100 -0.107 0.000 0.967 213 R CB -0.963 29.301 30.300 -0.060 0.000 0.862 213 R HN 0.410 nan 8.270 nan 0.000 0.436 214 L N -0.190 120.963 121.223 -0.117 0.000 2.046 214 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 214 L C 2.160 178.901 176.870 -0.216 0.000 1.077 214 L CA 1.449 56.212 54.840 -0.128 0.000 0.747 214 L CB -0.427 41.671 42.059 0.065 0.000 0.896 214 L HN 0.135 nan 8.230 nan 0.000 0.432 215 S N -0.874 114.645 115.700 -0.302 0.000 2.368 215 S HA -0.173 4.297 4.470 -0.000 0.000 0.225 215 S C 2.003 176.426 174.600 -0.296 0.000 1.030 215 S CA 1.847 59.829 58.200 -0.364 0.000 0.999 215 S CB -0.312 62.524 63.200 -0.607 0.000 0.844 215 S HN 0.465 nan 8.310 nan 0.000 0.459 216 T N 2.333 116.716 114.554 -0.286 0.000 2.737 216 T HA 0.025 4.375 4.350 -0.000 0.000 0.265 216 T C 2.185 176.717 174.700 -0.280 0.000 1.038 216 T CA 1.148 63.098 62.100 -0.251 0.000 1.144 216 T CB -0.520 68.222 68.868 -0.210 0.000 0.866 216 T HN 0.447 nan 8.240 nan 0.000 0.434 217 A N 1.039 123.621 122.820 -0.396 0.000 1.933 217 A HA -0.021 4.299 4.320 -0.000 0.000 0.218 217 A C 2.279 179.539 177.584 -0.540 0.000 1.175 217 A CA 1.192 52.847 52.037 -0.637 0.000 0.628 217 A CB -0.790 17.508 19.000 -1.170 0.000 0.814 217 A HN 0.525 nan 8.150 nan 0.000 0.444 218 I N -0.868 119.508 120.570 -0.324 0.000 2.286 218 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 218 I C 2.661 178.766 176.117 -0.019 0.000 1.104 218 I CA 1.359 62.640 61.300 -0.030 0.000 1.397 218 I CB -0.337 37.678 38.000 0.024 0.000 1.072 218 I HN 0.406 nan 8.210 nan 0.000 0.417 219 Q N 0.313 120.060 119.800 -0.089 0.000 2.297 219 Q HA -0.111 4.229 4.340 -0.000 0.000 0.204 219 Q C 1.044 177.002 176.000 -0.070 0.000 0.962 219 Q CA 0.824 56.578 55.803 -0.081 0.000 0.879 219 Q CB 0.182 28.814 28.738 -0.177 0.000 0.947 219 Q HN 0.476 nan 8.270 nan 0.000 0.462 220 E N 0.431 120.577 120.200 -0.090 0.000 2.501 220 E HA 0.065 4.415 4.350 -0.000 0.000 0.200 220 E C 0.086 176.672 176.600 -0.024 0.000 1.016 220 E CA 0.003 56.363 56.400 -0.067 0.000 0.921 220 E CB 0.701 30.342 29.700 -0.098 0.000 1.034 220 E HN 0.166 nan 8.360 nan 0.000 0.468 221 S N 0.721 116.430 115.700 0.015 0.000 2.593 221 S HA 0.197 4.667 4.470 -0.000 0.000 0.269 221 S C 0.206 174.851 174.600 0.076 0.000 1.334 221 S CA -0.582 57.670 58.200 0.087 0.000 1.015 221 S CB 0.755 64.058 63.200 0.171 0.000 0.912 221 S HN -0.028 nan 8.310 nan 0.000 0.541 222 N N 1.803 120.548 118.700 0.075 0.000 2.521 222 N HA 0.256 4.996 4.740 -0.000 0.000 0.236 222 N C -0.615 174.931 175.510 0.060 0.000 1.067 222 N CA -0.284 52.801 53.050 0.058 0.000 0.939 222 N CB 0.084 38.597 38.487 0.044 0.000 1.201 222 N HN 0.705 nan 8.380 nan 0.000 0.511 223 Q N 1.011 120.867 119.800 0.093 0.000 2.480 223 Q HA -0.272 4.068 4.340 -0.000 0.000 0.265 223 Q C 0.908 176.962 176.000 0.089 0.000 1.072 223 Q CA 0.711 56.588 55.803 0.124 0.000 1.018 223 Q CB -1.679 27.102 28.738 0.072 0.000 1.433 223 Q HN 0.951 nan 8.270 nan 0.000 0.513 224 G N -2.012 106.772 108.800 -0.027 0.000 2.232 224 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.226 224 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.226 224 G C 0.179 174.994 174.900 -0.142 0.000 0.996 224 G CA -0.125 44.821 45.100 -0.257 0.000 0.626 224 G HN 1.086 nan 8.290 nan 0.000 0.509 225 A N 1.067 123.866 122.820 -0.035 0.000 2.320 225 A HA 0.692 5.012 4.320 -0.000 0.000 0.287 225 A C 0.018 177.700 177.584 0.163 0.000 1.181 225 A CA -0.365 51.662 52.037 -0.017 0.000 0.831 225 A CB 0.161 19.162 19.000 0.002 0.000 1.102 225 A HN 0.479 nan 8.150 nan 0.000 0.513 226 F N 1.549 121.489 119.950 -0.017 0.000 2.429 226 F HA 0.376 4.903 4.527 -0.000 0.000 0.348 226 F C 1.526 177.326 175.800 -0.001 0.000 1.109 226 F CA -0.505 57.480 58.000 -0.025 0.000 1.232 226 F CB 0.788 39.763 39.000 -0.041 0.000 1.157 226 F HN 0.714 nan 8.300 nan 0.000 0.564 227 A N 2.304 125.225 122.820 0.168 0.000 1.898 227 A HA -0.003 4.317 4.320 -0.000 0.000 0.216 227 A C 0.737 178.376 177.584 0.091 0.000 1.181 227 A CA 1.434 53.524 52.037 0.088 0.000 0.620 227 A CB -0.516 18.501 19.000 0.030 0.000 0.819 227 A HN 0.611 nan 8.150 nan 0.000 0.442 228 S N -0.406 115.345 115.700 0.085 0.000 2.538 228 S HA 0.635 5.105 4.470 -0.000 0.000 0.288 228 S C -3.074 171.573 174.600 0.078 0.000 1.108 228 S CA -1.616 56.623 58.200 0.066 0.000 0.971 228 S CB 2.143 65.349 63.200 0.009 0.000 1.041 228 S HN 0.195 nan 8.310 nan 0.000 0.483 229 P HA 0.398 nan 4.420 nan 0.000 0.272 229 P C -0.903 176.328 177.300 -0.116 0.000 1.230 229 P CA -0.454 62.563 63.100 -0.140 0.000 0.788 229 P CB 0.566 31.952 31.700 -0.524 0.000 0.949 230 I N 1.275 121.777 120.570 -0.113 0.000 2.404 230 I HA 0.224 4.394 4.170 -0.000 0.000 0.293 230 I C 0.420 176.452 176.117 -0.143 0.000 0.992 230 I CA -0.844 60.404 61.300 -0.087 0.000 1.149 230 I CB 1.752 39.742 38.000 -0.017 0.000 1.315 230 I HN 0.251 nan 8.210 nan 0.000 0.446 231 Q N 5.619 125.358 119.800 -0.101 0.000 2.294 231 Q HA 0.568 4.908 4.340 -0.000 0.000 0.257 231 Q C -1.119 174.867 176.000 -0.023 0.000 0.955 231 Q CA 0.166 55.917 55.803 -0.086 0.000 0.936 231 Q CB 1.100 29.805 28.738 -0.055 0.000 1.188 231 Q HN 0.504 nan 8.270 nan 0.000 0.420 232 L N 1.648 122.884 121.223 0.022 0.000 2.260 232 L HA 0.572 4.912 4.340 -0.000 0.000 0.265 232 L C -0.274 176.660 176.870 0.106 0.000 1.015 232 L CA -1.122 53.767 54.840 0.082 0.000 0.826 232 L CB 1.915 44.068 42.059 0.158 0.000 1.373 232 L HN 0.479 nan 8.230 nan 0.000 0.450 233 Q N 0.184 120.018 119.800 0.057 0.000 2.377 233 Q HA 0.492 4.832 4.340 -0.000 0.000 0.271 233 Q C -1.135 174.859 176.000 -0.010 0.000 1.077 233 Q CA -0.817 55.008 55.803 0.037 0.000 0.820 233 Q CB 3.010 31.753 28.738 0.008 0.000 1.347 233 Q HN 0.438 nan 8.270 nan 0.000 0.444 234 R N 0.582 121.073 120.500 -0.016 0.000 2.541 234 R HA 0.319 4.658 4.340 -0.000 0.000 0.263 234 R C 1.107 177.392 176.300 -0.025 0.000 1.112 234 R CA -0.451 55.609 56.100 -0.068 0.000 1.170 234 R CB 0.642 30.897 30.300 -0.075 0.000 1.167 234 R HN 0.530 nan 8.270 nan 0.000 0.582 235 R N 0.901 121.398 120.500 -0.005 0.000 2.127 235 R HA -0.152 4.188 4.340 -0.000 0.000 0.238 235 R C 1.417 177.719 176.300 0.002 0.000 1.134 235 R CA 1.893 58.004 56.100 0.018 0.000 0.975 235 R CB -0.320 30.001 30.300 0.036 0.000 0.865 235 R HN 0.596 nan 8.270 nan 0.000 0.447 236 N N -0.517 118.180 118.700 -0.004 0.000 2.461 236 N HA 0.008 4.748 4.740 -0.000 0.000 0.188 236 N C 1.006 176.515 175.510 -0.002 0.000 1.134 236 N CA 1.001 54.048 53.050 -0.004 0.000 0.878 236 N CB 0.472 38.956 38.487 -0.005 0.000 0.972 236 N HN 0.283 nan 8.380 nan 0.000 0.456 237 G N -0.543 108.256 108.800 -0.001 0.000 2.195 237 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.246 237 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.246 237 G C 0.050 174.957 174.900 0.012 0.000 0.984 237 G CA 0.335 45.437 45.100 0.003 0.000 0.633 237 G HN 0.865 nan 8.290 nan 0.000 0.525 238 S N 1.118 116.829 115.700 0.017 0.000 2.549 238 S HA 0.608 5.078 4.470 -0.000 0.000 0.279 238 S C 0.518 175.155 174.600 0.061 0.000 1.321 238 S CA -0.417 57.803 58.200 0.034 0.000 1.054 238 S CB 1.685 64.906 63.200 0.035 0.000 0.899 238 S HN 0.350 nan 8.310 nan 0.000 0.497 239 K N 1.541 121.981 120.400 0.067 0.000 2.319 239 K HA 0.315 4.635 4.320 -0.000 0.000 0.265 239 K C -0.661 176.044 176.600 0.174 0.000 1.000 239 K CA -0.042 56.298 56.287 0.088 0.000 0.943 239 K CB 0.084 32.610 32.500 0.044 0.000 0.950 239 K HN 0.777 nan 8.250 nan 0.000 0.485 240 F N -0.205 119.727 119.950 -0.031 0.000 2.630 240 F HA 0.214 4.741 4.527 -0.000 0.000 0.325 240 F C -0.880 174.884 175.800 -0.060 0.000 1.184 240 F CA -0.409 57.572 58.000 -0.031 0.000 1.011 240 F CB 1.564 40.543 39.000 -0.035 0.000 1.268 240 F HN 0.323 nan 8.300 nan 0.000 0.480 241 S N 4.219 119.515 115.700 -0.673 0.000 2.537 241 S HA 0.650 5.120 4.470 -0.000 0.000 0.275 241 S C -0.768 173.203 174.600 -1.048 0.000 1.272 241 S CA -0.572 57.184 58.200 -0.739 0.000 1.050 241 S CB 1.454 64.309 63.200 -0.575 0.000 0.961 241 S HN 0.465 nan 8.310 nan 0.000 0.496 242 V N 4.583 124.027 119.914 -0.784 0.000 2.370 242 V HA 0.306 4.426 4.120 -0.000 0.000 0.283 242 V C -0.712 175.028 176.094 -0.589 0.000 1.023 242 V CA -0.322 61.650 62.300 -0.547 0.000 0.857 242 V CB 0.966 32.691 31.823 -0.163 0.000 0.985 242 V HN 0.984 nan 8.190 nan 0.000 0.443 243 Y N 1.691 121.786 120.300 -0.342 0.000 2.444 243 Y HA 0.371 4.921 4.550 0.000 0.000 0.252 243 Y C 0.726 176.193 175.900 -0.722 0.000 1.091 243 Y CA -0.447 57.439 58.100 -0.356 0.000 1.276 243 Y CB 0.864 39.191 38.460 -0.220 0.000 1.170 243 Y HN 0.641 nan 8.280 nan 0.000 0.517 244 D N -1.949 118.020 120.400 -0.719 0.000 2.596 244 D HA 0.223 4.863 4.640 -0.000 0.000 0.234 244 D C 0.214 176.076 176.300 -0.729 0.000 1.181 244 D CA -0.342 53.218 54.000 -0.734 0.000 0.856 244 D CB 2.415 43.039 40.800 -0.294 0.000 1.498 244 D HN -0.180 nan 8.370 nan 0.000 0.446 245 V N 2.103 121.712 119.914 -0.509 0.000 2.970 245 V HA -0.109 4.011 4.120 -0.000 0.000 0.260 245 V C 1.748 177.789 176.094 -0.089 0.000 1.100 245 V CA 2.496 64.683 62.300 -0.189 0.000 1.122 245 V CB -0.645 31.071 31.823 -0.178 0.000 0.721 245 V HN 0.701 nan 8.190 nan 0.000 0.483 246 S N 1.961 117.598 115.700 -0.106 0.000 2.365 246 S HA -0.223 4.247 4.470 -0.000 0.000 0.225 246 S C 2.038 176.646 174.600 0.013 0.000 1.039 246 S CA 1.846 60.030 58.200 -0.028 0.000 1.033 246 S CB -0.837 62.345 63.200 -0.029 0.000 0.887 246 S HN 0.743 nan 8.310 nan 0.000 0.447 247 I N -0.122 120.457 120.570 0.014 0.000 3.176 247 I HA 0.175 4.345 4.170 -0.000 0.000 0.275 247 I C 1.555 177.733 176.117 0.100 0.000 1.298 247 I CA 0.934 62.279 61.300 0.075 0.000 1.445 247 I CB -1.213 36.870 38.000 0.138 0.000 1.075 247 I HN 0.329 nan 8.210 nan 0.000 0.482 248 L N 0.101 121.379 121.223 0.091 0.000 2.554 248 L HA 0.184 4.524 4.340 -0.000 0.000 0.225 248 L C 2.489 179.435 176.870 0.127 0.000 1.104 248 L CA 0.198 55.117 54.840 0.133 0.000 0.866 248 L CB -0.070 42.087 42.059 0.163 0.000 1.047 248 L HN 0.061 nan 8.230 nan 0.000 0.468 249 I N 1.547 122.176 120.570 0.098 0.000 2.194 249 I HA -0.216 3.954 4.170 -0.000 0.000 0.246 249 I C -0.343 175.836 176.117 0.103 0.000 1.093 249 I CA 1.553 62.911 61.300 0.096 0.000 1.355 249 I CB -1.073 36.975 38.000 0.081 0.000 1.046 249 I HN 0.264 nan 8.210 nan 0.000 0.413 250 P HA 0.044 nan 4.420 nan 0.000 0.255 250 P C 1.321 178.718 177.300 0.162 0.000 1.248 250 P CA 0.801 63.971 63.100 0.116 0.000 0.807 250 P CB 0.387 32.147 31.700 0.101 0.000 1.150 251 I N -0.476 120.206 120.570 0.187 0.000 2.947 251 I HA 0.190 4.360 4.170 -0.000 0.000 0.263 251 I C 1.431 177.762 176.117 0.356 0.000 1.130 251 I CA -0.198 61.263 61.300 0.267 0.000 1.448 251 I CB -0.191 37.935 38.000 0.210 0.000 1.222 251 I HN -0.083 nan 8.210 nan 0.000 0.453 252 I N 0.993 121.722 120.570 0.265 0.000 2.336 252 I HA 0.384 4.554 4.170 -0.000 0.000 0.292 252 I C 1.072 177.231 176.117 0.069 0.000 0.991 252 I CA -0.151 61.239 61.300 0.151 0.000 1.227 252 I CB 1.850 39.922 38.000 0.121 0.000 1.366 252 I HN 0.056 nan 8.210 nan 0.000 0.466 253 A N 7.799 130.621 122.820 0.003 0.000 1.997 253 A HA 0.402 4.722 4.320 -0.000 0.000 0.212 253 A C 0.419 178.016 177.584 0.020 0.000 1.178 253 A CA 0.585 52.632 52.037 0.017 0.000 0.698 253 A CB 0.089 19.092 19.000 0.004 0.000 0.842 253 A HN 0.594 nan 8.150 nan 0.000 0.458 254 L N -1.019 120.223 121.223 0.032 0.000 2.424 254 L HA 0.604 4.944 4.340 -0.000 0.000 0.258 254 L C -0.830 176.172 176.870 0.220 0.000 0.995 254 L CA -0.425 54.483 54.840 0.113 0.000 0.821 254 L CB 2.169 44.308 42.059 0.134 0.000 1.383 254 L HN 0.174 nan 8.230 nan 0.000 0.410 255 M N 1.657 121.322 119.600 0.108 0.000 2.530 255 M HA 0.460 4.940 4.480 -0.000 0.000 0.307 255 M C -0.832 175.378 176.300 -0.151 0.000 1.161 255 M CA -0.889 54.337 55.300 -0.124 0.000 0.903 255 M CB 2.932 35.430 32.600 -0.170 0.000 1.711 255 M HN 0.323 nan 8.290 nan 0.000 0.451 256 V N 2.694 122.269 119.914 -0.565 0.000 2.649 256 V HA 0.159 4.279 4.120 -0.000 0.000 0.292 256 V C -1.069 174.915 176.094 -0.183 0.000 1.055 256 V CA -0.177 61.928 62.300 -0.326 0.000 1.023 256 V CB 0.880 32.356 31.823 -0.578 0.000 0.992 256 V HN 0.703 nan 8.190 nan 0.000 0.480 257 Y N 7.441 127.658 120.300 -0.139 0.000 2.677 257 Y HA 0.234 4.784 4.550 -0.000 0.000 0.335 257 Y C 1.265 177.090 175.900 -0.124 0.000 1.162 257 Y CA 0.305 58.338 58.100 -0.112 0.000 1.483 257 Y CB 0.353 38.768 38.460 -0.074 0.000 1.209 257 Y HN 0.661 nan 8.280 nan 0.000 0.528 258 R N 4.005 124.219 120.500 -0.476 0.000 2.257 258 R HA 0.208 4.548 4.340 -0.000 0.000 0.195 258 R C -0.242 175.842 176.300 -0.360 0.000 0.921 258 R CA 0.956 56.870 56.100 -0.309 0.000 1.069 258 R CB -0.250 29.889 30.300 -0.269 0.000 1.115 258 R HN 0.703 nan 8.270 nan 0.000 0.571 259 C N -2.208 116.687 119.300 -0.676 0.000 3.312 259 C HA 0.818 5.278 4.460 -0.000 0.000 0.332 259 C C -0.220 174.454 174.990 -0.528 0.000 1.340 259 C CA -1.646 57.117 59.018 -0.424 0.000 1.265 259 C CB 1.019 28.634 27.740 -0.210 0.000 1.563 259 C HN 0.324 nan 8.230 nan 0.000 0.471 260 A N 2.148 124.895 122.820 -0.122 0.000 2.386 260 A HA 0.748 5.067 4.320 -0.000 0.000 0.248 260 A C -2.097 175.454 177.584 -0.056 0.000 1.082 260 A CA -0.687 51.359 52.037 0.015 0.000 0.789 260 A CB -0.346 18.713 19.000 0.098 0.000 1.025 260 A HN 0.872 nan 8.150 nan 0.000 0.490 261 P HA 0.267 nan 4.420 nan 0.000 0.276 261 P C -2.450 174.838 177.300 -0.020 0.000 1.230 261 P CA -0.862 62.216 63.100 -0.036 0.000 0.776 261 P CB 0.125 31.808 31.700 -0.028 0.000 0.888 262 P HA 0.281 nan 4.420 nan 0.000 0.272 262 P C -2.068 175.226 177.300 -0.010 0.000 1.230 262 P CA -0.760 62.333 63.100 -0.011 0.000 0.788 262 P CB -0.877 30.820 31.700 -0.006 0.000 0.949 263 P HA 0.000 nan 4.420 nan 0.000 0.216 263 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 263 P CB 0.000 31.697 31.700 -0.005 0.000 0.726