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 3d39_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.770 174.900 -0.217 0.000 0.946 1 G CA 0.000 45.046 45.100 -0.090 0.000 0.502 2 S N 0.824 116.385 115.700 -0.232 0.000 2.572 2 S HA 0.531 4.999 4.470 -0.003 0.000 0.279 2 S C -0.423 173.909 174.600 -0.447 0.000 1.341 2 S CA -0.093 57.988 58.200 -0.198 0.000 1.043 2 S CB 0.206 63.344 63.200 -0.104 0.000 0.887 2 S HN 0.482 nan 8.310 nan 0.000 0.516 3 H N 0.153 119.230 119.070 0.013 0.000 2.864 3 H HA 0.708 5.262 4.556 -0.003 0.000 0.354 3 H C -0.226 175.112 175.328 0.016 0.000 1.208 3 H CA -0.681 55.358 56.048 -0.015 0.000 1.191 3 H CB 1.933 31.618 29.762 -0.129 0.000 1.889 3 H HN 0.695 nan 8.280 nan 0.000 0.574 4 S N 0.597 116.415 115.700 0.195 0.000 2.579 4 S HA 0.580 5.048 4.470 -0.003 0.000 0.272 4 S C -0.962 173.778 174.600 0.234 0.000 1.141 4 S CA -0.965 57.356 58.200 0.201 0.000 0.843 4 S CB 2.612 65.948 63.200 0.227 0.000 1.122 4 S HN 0.613 nan 8.310 nan 0.000 0.468 5 M N 2.119 121.883 119.600 0.273 0.000 2.263 5 M HA 0.595 5.073 4.480 -0.003 0.000 0.295 5 M C -1.590 174.944 176.300 0.389 0.000 1.028 5 M CA -0.309 55.196 55.300 0.341 0.000 0.921 5 M CB 1.611 34.426 32.600 0.360 0.000 1.601 5 M HN 0.903 nan 8.290 nan 0.000 0.440 6 R N 3.122 123.845 120.500 0.371 0.000 2.725 6 R HA 0.568 4.906 4.340 -0.003 0.000 0.277 6 R C -2.051 174.326 176.300 0.129 0.000 0.987 6 R CA -0.708 55.573 56.100 0.302 0.000 0.901 6 R CB 2.443 32.910 30.300 0.280 0.000 1.207 6 R HN 0.618 nan 8.270 nan 0.000 0.463 7 Y N 1.008 121.279 120.300 -0.049 0.000 2.446 7 Y HA 0.507 5.055 4.550 -0.003 0.000 0.345 7 Y C -0.744 174.724 175.900 -0.719 0.000 0.984 7 Y CA -0.563 57.345 58.100 -0.320 0.000 1.058 7 Y CB 1.691 39.894 38.460 -0.429 0.000 1.220 7 Y HN 0.397 nan 8.280 nan 0.000 0.455 8 F N 3.219 122.828 119.950 -0.569 0.000 2.547 8 F HA 0.595 5.120 4.527 -0.003 0.000 0.316 8 F C -1.309 174.066 175.800 -0.709 0.000 1.121 8 F CA -1.081 56.669 58.000 -0.415 0.000 0.911 8 F CB 1.339 40.251 39.000 -0.146 0.000 1.179 8 F HN 0.203 nan 8.300 nan 0.000 0.443 9 F N 0.949 120.914 119.950 0.025 0.000 2.539 9 F HA 0.601 5.126 4.527 -0.003 0.000 0.318 9 F C -0.195 175.515 175.800 -0.149 0.000 1.135 9 F CA -0.794 57.110 58.000 -0.161 0.000 0.915 9 F CB 2.418 41.370 39.000 -0.080 0.000 1.176 9 F HN 0.203 nan 8.300 nan 0.000 0.440 10 T N 1.521 116.008 114.554 -0.111 0.000 2.848 10 T HA 0.507 4.855 4.350 -0.003 0.000 0.285 10 T C -0.891 173.817 174.700 0.014 0.000 0.995 10 T CA -0.772 61.319 62.100 -0.016 0.000 0.970 10 T CB 1.782 70.635 68.868 -0.026 0.000 0.976 10 T HN 0.479 nan 8.240 nan 0.000 0.441 11 S N 1.841 117.642 115.700 0.168 0.000 2.532 11 S HA 0.735 5.204 4.470 -0.003 0.000 0.299 11 S C -1.025 173.696 174.600 0.203 0.000 1.105 11 S CA -0.629 57.729 58.200 0.263 0.000 1.018 11 S CB 1.240 64.689 63.200 0.414 0.000 1.021 11 S HN 0.658 nan 8.310 nan 0.000 0.483 12 V N 5.248 125.260 119.914 0.164 0.000 2.525 12 V HA 0.754 4.872 4.120 -0.003 0.000 0.299 12 V C -0.180 175.988 176.094 0.123 0.000 1.034 12 V CA -0.514 61.861 62.300 0.125 0.000 0.863 12 V CB 1.660 33.524 31.823 0.068 0.000 0.999 12 V HN 0.981 nan 8.190 nan 0.000 0.423 13 S N 6.589 122.371 115.700 0.136 0.000 2.564 13 S HA 0.528 4.997 4.470 -0.003 0.000 0.278 13 S C 0.016 174.668 174.600 0.088 0.000 1.333 13 S CA -0.520 57.754 58.200 0.124 0.000 1.048 13 S CB 0.688 63.981 63.200 0.155 0.000 0.900 13 S HN 0.879 nan 8.310 nan 0.000 0.505 14 R N 2.074 122.618 120.500 0.074 0.000 2.587 14 R HA 0.318 4.656 4.340 -0.003 0.000 0.283 14 R C -2.777 173.552 176.300 0.048 0.000 1.472 14 R CA -1.844 54.287 56.100 0.052 0.000 1.578 14 R CB 0.757 31.083 30.300 0.043 0.000 1.130 14 R HN 0.560 nan 8.270 nan 0.000 0.602 15 P HA -0.091 nan 4.420 nan 0.000 0.261 15 P C 0.895 178.215 177.300 0.033 0.000 1.183 15 P CA 1.176 64.304 63.100 0.048 0.000 0.761 15 P CB 0.861 32.594 31.700 0.055 0.000 0.785 16 G N 3.854 112.671 108.800 0.029 0.000 2.220 16 G HA2 -0.343 3.615 3.960 -0.003 0.000 0.269 16 G HA3 -0.343 3.615 3.960 -0.003 0.000 0.269 16 G C 1.127 176.039 174.900 0.019 0.000 0.977 16 G CA 0.490 45.603 45.100 0.022 0.000 0.634 16 G HN 0.563 nan 8.290 nan 0.000 0.539 17 R N -0.678 119.836 120.500 0.023 0.000 2.310 17 R HA 0.504 4.842 4.340 -0.003 0.000 0.199 17 R C 1.372 177.686 176.300 0.024 0.000 0.891 17 R CA 0.979 57.091 56.100 0.020 0.000 1.060 17 R CB 0.848 31.158 30.300 0.018 0.000 1.188 17 R HN 1.088 nan 8.270 nan 0.000 0.607 18 G N 0.268 109.086 108.800 0.030 0.000 2.373 18 G HA2 -0.053 3.905 3.960 -0.003 0.000 0.250 18 G HA3 -0.053 3.905 3.960 -0.003 0.000 0.250 18 G C -1.580 173.346 174.900 0.043 0.000 1.304 18 G CA -0.943 44.177 45.100 0.033 0.000 0.948 18 G HN -0.073 nan 8.290 nan 0.000 0.474 19 E N 1.359 121.586 120.200 0.045 0.000 2.392 19 E HA 0.366 4.714 4.350 -0.003 0.000 0.264 19 E C -2.014 174.631 176.600 0.075 0.000 1.024 19 E CA -1.205 55.229 56.400 0.056 0.000 0.903 19 E CB 0.240 29.972 29.700 0.053 0.000 0.963 19 E HN 0.173 nan 8.360 nan 0.000 0.432 20 P HA -0.017 nan 4.420 nan 0.000 0.269 20 P C -0.153 177.233 177.300 0.143 0.000 1.211 20 P CA 0.034 63.206 63.100 0.120 0.000 0.781 20 P CB 0.440 32.229 31.700 0.148 0.000 0.877 21 R N 2.029 122.611 120.500 0.137 0.000 2.298 21 R HA 0.396 4.734 4.340 -0.003 0.000 0.310 21 R C -1.367 175.069 176.300 0.226 0.000 1.068 21 R CA 0.022 56.205 56.100 0.137 0.000 0.957 21 R CB -0.418 29.926 30.300 0.073 0.000 1.003 21 R HN 0.315 nan 8.270 nan 0.000 0.454 22 F N 6.079 126.076 119.950 0.079 0.000 2.493 22 F HA 0.554 5.079 4.527 -0.003 0.000 0.329 22 F C -1.167 174.701 175.800 0.113 0.000 1.126 22 F CA -1.129 56.935 58.000 0.107 0.000 0.937 22 F CB 0.983 40.086 39.000 0.172 0.000 1.146 22 F HN 0.429 nan 8.300 nan 0.000 0.442 23 I N 5.547 125.778 120.570 -0.564 0.000 2.466 23 I HA 0.666 4.834 4.170 -0.003 0.000 0.289 23 I C -0.814 174.907 176.117 -0.661 0.000 1.026 23 I CA -0.768 60.259 61.300 -0.456 0.000 1.078 23 I CB 1.859 39.720 38.000 -0.231 0.000 1.249 23 I HN 0.738 nan 8.210 nan 0.000 0.429 24 A N 6.204 128.751 122.820 -0.456 0.000 2.365 24 A HA 0.930 5.248 4.320 -0.003 0.000 0.318 24 A C -1.102 176.323 177.584 -0.264 0.000 1.091 24 A CA -0.546 51.247 52.037 -0.407 0.000 0.763 24 A CB 1.674 20.538 19.000 -0.227 0.000 1.248 24 A HN 0.415 nan 8.150 nan 0.000 0.442 25 V N 0.964 120.694 119.914 -0.307 0.000 2.686 25 V HA 0.733 4.851 4.120 -0.003 0.000 0.306 25 V C 0.487 176.390 176.094 -0.319 0.000 1.065 25 V CA -0.281 61.847 62.300 -0.285 0.000 0.894 25 V CB 1.883 33.559 31.823 -0.246 0.000 1.004 25 V HN 1.268 nan 8.190 nan 0.000 0.424 26 G N 2.404 110.825 108.800 -0.632 0.000 2.379 26 G HA2 0.677 4.635 3.960 -0.003 0.000 0.327 26 G HA3 0.677 4.635 3.960 -0.003 0.000 0.327 26 G C -1.654 172.768 174.900 -0.797 0.000 1.145 26 G CA -0.328 44.157 45.100 -1.026 0.000 0.905 26 G HN 0.472 nan 8.290 nan 0.000 0.466 27 Y N 0.438 120.695 120.300 -0.072 0.000 2.485 27 Y HA 0.539 5.087 4.550 -0.003 0.000 0.345 27 Y C -0.023 176.172 175.900 0.492 0.000 0.998 27 Y CA -0.850 57.427 58.100 0.295 0.000 1.059 27 Y CB 2.854 41.462 38.460 0.246 0.000 1.234 27 Y HN 0.345 nan 8.280 nan 0.000 0.461 28 V N 3.661 123.952 119.914 0.628 0.000 2.409 28 V HA 0.294 4.412 4.120 -0.003 0.000 0.291 28 V C -0.281 176.052 176.094 0.398 0.000 1.020 28 V CA -0.778 61.754 62.300 0.388 0.000 0.848 28 V CB 1.016 32.955 31.823 0.192 0.000 0.990 28 V HN 0.978 nan 8.190 nan 0.000 0.430 29 D N 3.404 124.003 120.400 0.330 0.000 4.072 29 D HA -0.237 4.401 4.640 -0.003 0.000 0.146 29 D C 0.526 177.004 176.300 0.295 0.000 0.777 29 D CA 2.054 56.225 54.000 0.284 0.000 1.099 29 D CB -0.384 40.608 40.800 0.321 0.000 0.497 29 D HN 0.739 nan 8.370 nan 0.000 0.483 30 D N 0.291 120.922 120.400 0.384 0.000 2.538 30 D HA 0.181 4.819 4.640 -0.003 0.000 0.231 30 D C -0.454 176.255 176.300 0.681 0.000 1.229 30 D CA 0.263 54.533 54.000 0.450 0.000 0.828 30 D CB 0.467 41.444 40.800 0.294 0.000 1.035 30 D HN 0.072 nan 8.370 nan 0.000 0.495 31 T N 1.181 116.116 114.554 0.634 0.000 2.801 31 T HA 0.164 4.512 4.350 -0.003 0.000 0.306 31 T C 0.211 175.140 174.700 0.382 0.000 1.020 31 T CA -0.568 61.822 62.100 0.484 0.000 0.948 31 T CB 1.888 71.022 68.868 0.443 0.000 0.962 31 T HN 0.025 nan 8.240 nan 0.000 0.465 32 Q N 3.072 122.902 119.800 0.050 0.000 2.286 32 Q HA 0.088 4.427 4.340 -0.003 0.000 0.290 32 Q C -0.077 175.838 176.000 -0.142 0.000 1.049 32 Q CA 0.227 55.754 55.803 -0.460 0.000 0.923 32 Q CB 0.232 28.591 28.738 -0.632 0.000 1.183 32 Q HN 0.823 nan 8.270 nan 0.000 0.383 33 F N 2.920 122.691 119.950 -0.300 0.000 2.711 33 F HA 0.320 4.846 4.527 -0.003 0.000 0.296 33 F C -0.386 175.257 175.800 -0.261 0.000 1.096 33 F CA -0.189 57.601 58.000 -0.350 0.000 1.280 33 F CB 0.287 38.997 39.000 -0.483 0.000 1.060 33 F HN 0.241 nan 8.300 nan 0.000 0.608 34 V N 0.349 119.840 119.914 -0.705 0.000 3.159 34 V HA 0.896 5.014 4.120 -0.003 0.000 0.308 34 V C -1.097 174.822 176.094 -0.292 0.000 1.190 34 V CA -1.244 60.855 62.300 -0.334 0.000 1.037 34 V CB 1.881 33.574 31.823 -0.216 0.000 1.060 34 V HN 0.515 nan 8.190 nan 0.000 0.437 35 R N 0.827 121.264 120.500 -0.105 0.000 2.739 35 R HA 0.841 5.179 4.340 -0.003 0.000 0.271 35 R C -1.880 174.470 176.300 0.083 0.000 1.010 35 R CA -0.586 55.462 56.100 -0.086 0.000 0.897 35 R CB 1.672 31.886 30.300 -0.142 0.000 1.236 35 R HN 0.883 nan 8.270 nan 0.000 0.466 36 F N 1.260 121.159 119.950 -0.086 0.000 2.557 36 F HA 0.474 5.000 4.527 -0.002 0.000 0.316 36 F C -1.476 174.290 175.800 -0.055 0.000 1.141 36 F CA -0.685 57.304 58.000 -0.017 0.000 0.922 36 F CB 2.168 41.218 39.000 0.084 0.000 1.194 36 F HN 0.676 nan 8.300 nan 0.000 0.443 37 D N 2.933 122.996 120.400 -0.562 0.000 2.391 37 D HA 0.163 4.801 4.640 -0.003 0.000 0.245 37 D C 0.773 176.699 176.300 -0.623 0.000 1.069 37 D CA 0.032 53.787 54.000 -0.408 0.000 0.831 37 D CB 2.265 42.906 40.800 -0.266 0.000 1.204 37 D HN 0.607 nan 8.370 nan 0.000 0.503 38 S N 2.512 118.076 115.700 -0.227 0.000 2.469 38 S HA -0.167 4.301 4.470 -0.003 0.000 0.238 38 S C 0.789 175.339 174.600 -0.084 0.000 0.998 38 S CA 0.946 59.121 58.200 -0.042 0.000 0.957 38 S CB 0.105 63.445 63.200 0.233 0.000 0.764 38 S HN 0.377 nan 8.310 nan 0.000 0.514 39 D N 1.344 121.674 120.400 -0.116 0.000 2.369 39 D HA 0.496 5.134 4.640 -0.003 0.000 0.211 39 D C 0.779 177.009 176.300 -0.116 0.000 1.077 39 D CA 0.445 54.395 54.000 -0.084 0.000 0.842 39 D CB 0.505 41.271 40.800 -0.058 0.000 0.947 39 D HN 0.587 nan 8.370 nan 0.000 0.509 40 A N 0.335 123.041 122.820 -0.189 0.000 2.296 40 A HA 0.611 4.929 4.320 -0.003 0.000 0.264 40 A C 1.680 179.184 177.584 -0.133 0.000 1.097 40 A CA 0.233 52.167 52.037 -0.171 0.000 0.811 40 A CB 0.415 19.283 19.000 -0.220 0.000 1.072 40 A HN 0.121 nan 8.150 nan 0.000 0.495 41 A N 0.454 123.212 122.820 -0.103 0.000 1.851 41 A HA -0.137 4.181 4.320 -0.003 0.000 0.216 41 A C 2.486 180.035 177.584 -0.059 0.000 1.195 41 A CA 2.962 54.957 52.037 -0.070 0.000 0.622 41 A CB -1.383 17.578 19.000 -0.064 0.000 0.831 41 A HN 1.720 nan 8.150 nan 0.000 0.444 42 S N -2.761 112.897 115.700 -0.069 0.000 2.406 42 S HA -0.060 4.408 4.470 -0.003 0.000 0.228 42 S C 1.062 175.669 174.600 0.012 0.000 1.020 42 S CA 1.435 59.615 58.200 -0.034 0.000 0.965 42 S CB -0.137 63.036 63.200 -0.046 0.000 0.798 42 S HN 0.644 nan 8.310 nan 0.000 0.488 43 Q N 0.481 120.275 119.800 -0.010 0.000 2.502 43 Q HA -0.138 4.200 4.340 -0.003 0.000 0.273 43 Q C -0.513 175.709 176.000 0.371 0.000 1.127 43 Q CA 0.835 56.709 55.803 0.119 0.000 0.952 43 Q CB -1.735 27.075 28.738 0.121 0.000 1.333 43 Q HN 0.841 nan 8.270 nan 0.000 0.494 44 R N -0.908 119.784 120.500 0.321 0.000 2.867 44 R HA 0.628 4.967 4.340 -0.003 0.000 0.268 44 R C -0.389 176.203 176.300 0.488 0.000 1.014 44 R CA -1.379 54.951 56.100 0.383 0.000 0.946 44 R CB 0.735 31.145 30.300 0.183 0.000 1.208 44 R HN 0.181 nan 8.270 nan 0.000 0.477 45 M N 1.950 121.827 119.600 0.460 0.000 2.219 45 M HA 0.082 4.560 4.480 -0.003 0.000 0.353 45 M C -0.708 175.772 176.300 0.299 0.000 1.304 45 M CA 1.060 56.627 55.300 0.445 0.000 1.115 45 M CB 0.374 33.235 32.600 0.434 0.000 1.664 45 M HN 0.388 nan 8.290 nan 0.000 0.459 46 E N 6.546 126.836 120.200 0.149 0.000 2.227 46 E HA 0.520 4.868 4.350 -0.003 0.000 0.268 46 E C -2.520 174.032 176.600 -0.080 0.000 0.907 46 E CA -2.135 54.194 56.400 -0.117 0.000 0.786 46 E CB 1.147 30.775 29.700 -0.120 0.000 1.191 46 E HN 0.468 nan 8.360 nan 0.000 0.411 47 P HA 0.131 nan 4.420 nan 0.000 0.274 47 P C -0.102 177.131 177.300 -0.112 0.000 1.231 47 P CA -0.261 62.802 63.100 -0.063 0.000 0.790 47 P CB 1.102 32.703 31.700 -0.164 0.000 0.951 48 R N 0.095 120.520 120.500 -0.126 0.000 2.555 48 R HA 0.429 4.767 4.340 -0.003 0.000 0.312 48 R C 0.039 176.226 176.300 -0.190 0.000 0.938 48 R CA -0.126 55.876 56.100 -0.163 0.000 1.112 48 R CB 0.716 30.903 30.300 -0.187 0.000 1.535 48 R HN 0.581 nan 8.270 nan 0.000 0.525 49 A N 1.307 123.950 122.820 -0.296 0.000 2.414 49 A HA 0.615 4.933 4.320 -0.003 0.000 0.306 49 A C -1.993 175.314 177.584 -0.461 0.000 1.054 49 A CA -1.321 50.467 52.037 -0.415 0.000 0.724 49 A CB 1.708 20.273 19.000 -0.726 0.000 1.267 49 A HN -0.187 nan 8.150 nan 0.000 0.418 50 P HA -0.167 nan 4.420 nan 0.000 0.216 50 P C 1.084 178.340 177.300 -0.073 0.000 1.153 50 P CA 1.635 64.675 63.100 -0.099 0.000 0.858 50 P CB -0.191 31.533 31.700 0.040 0.000 0.789 51 W N -1.091 120.228 121.300 0.031 0.000 3.204 51 W HA 0.248 4.906 4.660 -0.004 0.000 0.249 51 W C 0.922 177.461 176.519 0.032 0.000 1.322 51 W CA -0.256 57.104 57.345 0.025 0.000 1.593 51 W CB -0.915 28.545 29.460 0.001 0.000 1.122 51 W HN -0.084 nan 8.180 nan 0.000 0.710 52 I N 1.452 121.913 120.570 -0.182 0.000 4.082 52 I HA 0.039 4.207 4.170 -0.003 0.000 0.337 52 I C 0.891 177.096 176.117 0.146 0.000 1.352 52 I CA 0.303 61.534 61.300 -0.114 0.000 1.097 52 I CB 0.181 37.897 38.000 -0.475 0.000 1.048 52 I HN -0.043 nan 8.210 nan 0.000 0.393 53 E N 0.295 120.590 120.200 0.157 0.000 2.479 53 E HA -0.085 4.263 4.350 -0.003 0.000 0.193 53 E C 1.168 177.896 176.600 0.213 0.000 1.049 53 E CA 0.097 56.643 56.400 0.244 0.000 0.870 53 E CB 0.243 30.004 29.700 0.100 0.000 0.944 53 E HN 0.642 nan 8.360 nan 0.000 0.492 54 Q N 0.579 120.478 119.800 0.165 0.000 2.425 54 Q HA 0.076 4.414 4.340 -0.003 0.000 0.204 54 Q C 0.186 176.260 176.000 0.122 0.000 0.933 54 Q CA 0.208 56.094 55.803 0.138 0.000 0.939 54 Q CB 0.142 28.954 28.738 0.123 0.000 1.044 54 Q HN -0.017 nan 8.270 nan 0.000 0.513 55 E N 1.996 122.246 120.200 0.084 0.000 2.384 55 E HA 0.178 4.526 4.350 -0.003 0.000 0.266 55 E C 0.425 177.124 176.600 0.164 0.000 1.012 55 E CA 0.334 56.722 56.400 -0.021 0.000 0.901 55 E CB 0.611 29.964 29.700 -0.578 0.000 0.967 55 E HN 0.342 nan 8.360 nan 0.000 0.435 56 G N 2.839 111.743 108.800 0.173 0.000 2.588 56 G HA2 0.165 4.123 3.960 -0.003 0.000 0.278 56 G HA3 0.165 4.123 3.960 -0.003 0.000 0.278 56 G C -1.570 173.529 174.900 0.332 0.000 1.307 56 G CA -0.907 44.334 45.100 0.234 0.000 1.016 56 G HN 0.310 nan 8.290 nan 0.000 0.503 57 P HA -0.076 nan 4.420 nan 0.000 0.215 57 P C 1.443 178.910 177.300 0.279 0.000 1.153 57 P CA 1.491 64.786 63.100 0.324 0.000 0.853 57 P CB 0.126 31.948 31.700 0.205 0.000 0.788 58 E N -1.065 119.256 120.200 0.203 0.000 2.086 58 E HA -0.273 4.075 4.350 -0.003 0.000 0.200 58 E C 2.033 178.711 176.600 0.130 0.000 1.012 58 E CA 1.391 57.882 56.400 0.151 0.000 0.812 58 E CB -1.747 28.037 29.700 0.139 0.000 0.743 58 E HN 0.351 nan 8.360 nan 0.000 0.453 59 Y N -0.195 120.101 120.300 -0.005 0.000 2.128 59 Y HA -0.272 4.276 4.550 -0.004 0.000 0.284 59 Y C 1.802 177.574 175.900 -0.213 0.000 1.154 59 Y CA 1.847 59.842 58.100 -0.176 0.000 1.149 59 Y CB -0.339 37.915 38.460 -0.343 0.000 0.976 59 Y HN 0.071 nan 8.280 nan 0.000 0.505 60 W N 0.587 122.031 121.300 0.240 0.000 2.418 60 W HA -0.120 4.539 4.660 -0.002 0.000 0.292 60 W C 2.259 178.798 176.519 0.034 0.000 1.213 60 W CA 0.862 58.292 57.345 0.143 0.000 1.283 60 W CB -0.414 29.160 29.460 0.190 0.000 1.119 60 W HN 0.021 nan 8.180 nan 0.000 0.542 61 D N -0.176 120.369 120.400 0.241 0.000 2.104 61 D HA -0.162 4.476 4.640 -0.003 0.000 0.194 61 D C 2.354 178.674 176.300 0.033 0.000 0.994 61 D CA 1.981 56.058 54.000 0.127 0.000 0.830 61 D CB -1.018 39.847 40.800 0.109 0.000 0.959 61 D HN 0.253 nan 8.370 nan 0.000 0.452 62 G N 0.786 109.562 108.800 -0.040 0.000 2.402 62 G HA2 -0.208 3.751 3.960 -0.003 0.000 0.216 62 G HA3 -0.208 3.751 3.960 -0.003 0.000 0.216 62 G C 1.563 176.365 174.900 -0.163 0.000 1.162 62 G CA 0.370 45.404 45.100 -0.109 0.000 0.777 62 G HN 0.126 nan 8.290 nan 0.000 0.539 63 E N 0.572 120.619 120.200 -0.256 0.000 2.150 63 E HA -0.060 4.288 4.350 -0.003 0.000 0.193 63 E C 2.758 179.296 176.600 -0.104 0.000 0.985 63 E CA 1.041 57.292 56.400 -0.249 0.000 0.814 63 E CB -0.688 28.792 29.700 -0.367 0.000 0.752 63 E HN 0.319 nan 8.360 nan 0.000 0.466 64 T N 1.019 115.564 114.554 -0.015 0.000 2.708 64 T HA -0.159 4.189 4.350 -0.003 0.000 0.266 64 T C 1.958 176.596 174.700 -0.103 0.000 1.037 64 T CA 1.436 63.524 62.100 -0.020 0.000 1.146 64 T CB -0.098 68.822 68.868 0.087 0.000 0.865 64 T HN 0.149 nan 8.240 nan 0.000 0.435 65 R N 1.070 121.532 120.500 -0.062 0.000 2.096 65 R HA -0.062 4.276 4.340 -0.003 0.000 0.235 65 R C 2.234 178.489 176.300 -0.076 0.000 1.127 65 R CA 1.351 57.412 56.100 -0.065 0.000 0.968 65 R CB -0.024 30.252 30.300 -0.041 0.000 0.861 65 R HN 0.324 nan 8.270 nan 0.000 0.440 66 K N -0.326 120.029 120.400 -0.075 0.000 2.155 66 K HA -0.052 4.266 4.320 -0.003 0.000 0.203 66 K C 1.937 178.580 176.600 0.072 0.000 1.052 66 K CA 0.947 57.231 56.287 -0.005 0.000 0.948 66 K CB -0.017 32.468 32.500 -0.025 0.000 0.728 66 K HN 0.067 nan 8.250 nan 0.000 0.448 67 V N 1.744 121.590 119.914 -0.114 0.000 2.719 67 V HA -0.173 3.945 4.120 -0.003 0.000 0.252 67 V C 1.663 177.604 176.094 -0.256 0.000 1.065 67 V CA 1.629 63.829 62.300 -0.166 0.000 1.086 67 V CB -0.151 31.526 31.823 -0.244 0.000 0.700 67 V HN 0.212 nan 8.190 nan 0.000 0.467 68 K N -0.047 120.162 120.400 -0.320 0.000 2.217 68 K HA 0.016 4.334 4.320 -0.003 0.000 0.202 68 K C 2.152 178.645 176.600 -0.178 0.000 1.051 68 K CA 1.217 57.338 56.287 -0.276 0.000 0.952 68 K CB -0.265 32.122 32.500 -0.189 0.000 0.736 68 K HN 0.543 nan 8.250 nan 0.000 0.453 69 A N 0.609 123.371 122.820 -0.097 0.000 1.897 69 A HA -0.141 4.177 4.320 -0.003 0.000 0.215 69 A C 1.584 179.095 177.584 -0.122 0.000 1.181 69 A CA 1.275 53.254 52.037 -0.096 0.000 0.620 69 A CB -0.627 18.323 19.000 -0.084 0.000 0.821 69 A HN 0.241 nan 8.150 nan 0.000 0.443 70 H N -0.399 118.559 119.070 -0.187 0.000 2.387 70 H HA -0.103 4.451 4.556 -0.003 0.000 0.299 70 H C 2.621 177.772 175.328 -0.294 0.000 1.099 70 H CA 1.767 57.720 56.048 -0.159 0.000 1.315 70 H CB -0.120 29.572 29.762 -0.116 0.000 1.380 70 H HN 0.538 nan 8.280 nan 0.000 0.513 71 S N -0.344 115.002 115.700 -0.590 0.000 2.355 71 S HA -0.203 4.265 4.470 -0.003 0.000 0.222 71 S C 2.161 176.523 174.600 -0.395 0.000 1.031 71 S CA 1.106 58.633 58.200 -1.122 0.000 0.993 71 S CB -0.080 62.576 63.200 -0.906 0.000 0.859 71 S HN 0.386 nan 8.310 nan 0.000 0.453 72 Q N 0.393 120.054 119.800 -0.232 0.000 2.135 72 Q HA -0.125 4.213 4.340 -0.003 0.000 0.204 72 Q C 2.503 178.457 176.000 -0.076 0.000 0.981 72 Q CA 2.124 57.856 55.803 -0.118 0.000 0.856 72 Q CB -0.876 27.801 28.738 -0.102 0.000 0.902 72 Q HN 0.902 nan 8.270 nan 0.000 0.425 73 T N -2.785 111.724 114.554 -0.075 0.000 2.737 73 T HA -0.167 4.181 4.350 -0.003 0.000 0.265 73 T C 1.504 176.179 174.700 -0.041 0.000 1.038 73 T CA 1.599 63.657 62.100 -0.071 0.000 1.144 73 T CB -0.490 68.307 68.868 -0.118 0.000 0.866 73 T HN 0.336 nan 8.240 nan 0.000 0.434 74 H N 0.533 119.594 119.070 -0.015 0.000 2.387 74 H HA 0.139 4.693 4.556 -0.003 0.000 0.299 74 H C 2.672 178.029 175.328 0.049 0.000 1.099 74 H CA 1.647 57.739 56.048 0.073 0.000 1.315 74 H CB -0.145 29.696 29.762 0.131 0.000 1.380 74 H HN 0.226 nan 8.280 nan 0.000 0.513 75 R N 0.301 120.867 120.500 0.110 0.000 2.070 75 R HA -0.119 4.220 4.340 -0.003 0.000 0.233 75 R C 2.064 178.379 176.300 0.024 0.000 1.137 75 R CA 1.611 57.748 56.100 0.062 0.000 0.945 75 R CB -0.383 29.926 30.300 0.015 0.000 0.845 75 R HN 0.221 nan 8.270 nan 0.000 0.430 76 V N 1.473 121.380 119.914 -0.012 0.000 2.427 76 V HA -0.204 3.914 4.120 -0.003 0.000 0.248 76 V C 1.716 177.761 176.094 -0.083 0.000 1.051 76 V CA 1.820 64.091 62.300 -0.050 0.000 1.048 76 V CB -0.471 31.316 31.823 -0.060 0.000 0.666 76 V HN 0.304 nan 8.190 nan 0.000 0.456 77 D N 0.272 120.631 120.400 -0.068 0.000 2.123 77 D HA -0.157 4.481 4.640 -0.003 0.000 0.196 77 D C 2.123 178.339 176.300 -0.141 0.000 0.992 77 D CA 1.224 55.155 54.000 -0.115 0.000 0.833 77 D CB -0.265 40.508 40.800 -0.045 0.000 0.954 77 D HN 0.337 nan 8.370 nan 0.000 0.455 78 L N 0.387 121.592 121.223 -0.029 0.000 2.079 78 L HA -0.107 4.231 4.340 -0.003 0.000 0.210 78 L C 2.493 179.322 176.870 -0.068 0.000 1.081 78 L CA 1.512 56.355 54.840 0.005 0.000 0.752 78 L CB -0.448 41.676 42.059 0.108 0.000 0.896 78 L HN 0.098 nan 8.230 nan 0.000 0.433 79 G N -1.748 107.001 108.800 -0.084 0.000 2.430 79 G HA2 -0.143 3.815 3.960 -0.003 0.000 0.216 79 G HA3 -0.143 3.815 3.960 -0.003 0.000 0.216 79 G C 1.556 176.338 174.900 -0.197 0.000 1.146 79 G CA 0.906 45.942 45.100 -0.106 0.000 0.793 79 G HN 0.261 nan 8.290 nan 0.000 0.537 80 T N 1.486 115.863 114.554 -0.295 0.000 2.701 80 T HA -0.008 4.340 4.350 -0.003 0.000 0.263 80 T C 2.418 176.699 174.700 -0.699 0.000 1.040 80 T CA 0.716 62.507 62.100 -0.514 0.000 1.147 80 T CB -0.214 68.293 68.868 -0.602 0.000 0.865 80 T HN 0.118 nan 8.240 nan 0.000 0.426 81 L N 0.766 121.644 121.223 -0.575 0.000 2.083 81 L HA -0.058 4.280 4.340 -0.003 0.000 0.209 81 L C 2.920 179.703 176.870 -0.146 0.000 1.083 81 L CA 1.133 55.709 54.840 -0.441 0.000 0.752 81 L CB -0.490 41.108 42.059 -0.767 0.000 0.899 81 L HN 0.155 nan 8.230 nan 0.000 0.433 82 R N 0.535 120.936 120.500 -0.165 0.000 2.091 82 R HA -0.171 4.167 4.340 -0.003 0.000 0.238 82 R C 2.132 178.419 176.300 -0.021 0.000 1.136 82 R CA 1.790 57.842 56.100 -0.080 0.000 0.959 82 R CB -0.592 29.653 30.300 -0.093 0.000 0.856 82 R HN 0.408 nan 8.270 nan 0.000 0.437 83 G N -0.493 108.256 108.800 -0.085 0.000 2.422 83 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.218 83 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.218 83 G C 1.029 175.957 174.900 0.047 0.000 1.140 83 G CA 0.342 45.416 45.100 -0.043 0.000 0.775 83 G HN 0.309 nan 8.290 nan 0.000 0.545 84 Y N -0.494 119.741 120.300 -0.109 0.000 2.352 84 Y HA 0.076 4.624 4.550 -0.003 0.000 0.292 84 Y C 1.608 177.326 175.900 -0.302 0.000 1.136 84 Y CA -0.141 57.818 58.100 -0.235 0.000 1.227 84 Y CB -0.305 37.940 38.460 -0.359 0.000 0.991 84 Y HN 0.339 nan 8.280 nan 0.000 0.545 85 Y N -0.853 119.524 120.300 0.129 0.000 2.531 85 Y HA 0.181 4.729 4.550 -0.003 0.000 0.249 85 Y C 0.786 176.726 175.900 0.068 0.000 1.168 85 Y CA -0.570 57.590 58.100 0.101 0.000 1.226 85 Y CB -0.155 38.384 38.460 0.133 0.000 1.177 85 Y HN -0.040 nan 8.280 nan 0.000 0.527 86 N N 1.842 120.634 118.700 0.153 0.000 2.705 86 N HA -0.237 4.501 4.740 -0.003 0.000 0.255 86 N C -0.730 174.842 175.510 0.103 0.000 1.008 86 N CA 0.606 53.715 53.050 0.098 0.000 0.742 86 N CB -0.776 37.756 38.487 0.076 0.000 0.906 86 N HN 0.514 nan 8.380 nan 0.000 0.541 87 Q N -0.438 119.422 119.800 0.100 0.000 2.212 87 Q HA 0.475 4.813 4.340 -0.003 0.000 0.238 87 Q C 0.498 176.544 176.000 0.077 0.000 0.955 87 Q CA -0.459 55.401 55.803 0.094 0.000 0.906 87 Q CB 0.981 29.750 28.738 0.052 0.000 1.215 87 Q HN 0.510 nan 8.270 nan 0.000 0.478 88 S N -0.184 115.578 115.700 0.103 0.000 2.603 88 S HA 0.049 4.517 4.470 -0.003 0.000 0.268 88 S C 0.779 175.433 174.600 0.091 0.000 1.317 88 S CA -0.570 57.681 58.200 0.084 0.000 1.012 88 S CB 1.174 64.421 63.200 0.078 0.000 0.926 88 S HN 0.734 nan 8.310 nan 0.000 0.539 89 E N 1.254 121.493 120.200 0.064 0.000 2.204 89 E HA -0.099 4.249 4.350 -0.003 0.000 0.194 89 E C 1.994 178.640 176.600 0.076 0.000 0.989 89 E CA 1.101 57.537 56.400 0.061 0.000 0.824 89 E CB -0.429 29.294 29.700 0.040 0.000 0.756 89 E HN 0.851 nan 8.360 nan 0.000 0.477 90 A N 0.657 123.520 122.820 0.072 0.000 2.119 90 A HA 0.082 4.400 4.320 -0.003 0.000 0.217 90 A C 1.327 178.952 177.584 0.068 0.000 1.153 90 A CA 0.947 53.020 52.037 0.060 0.000 0.692 90 A CB -0.275 18.751 19.000 0.043 0.000 0.799 90 A HN 0.187 nan 8.150 nan 0.000 0.458 91 G N -0.655 108.216 108.800 0.118 0.000 2.400 91 G HA2 0.429 4.388 3.960 -0.003 0.000 0.301 91 G HA3 0.429 4.388 3.960 -0.003 0.000 0.301 91 G C -0.202 174.744 174.900 0.077 0.000 1.154 91 G CA 0.240 45.382 45.100 0.070 0.000 0.852 91 G HN 0.236 nan 8.290 nan 0.000 0.511 92 S N 0.781 116.423 115.700 -0.097 0.000 2.499 92 S HA 0.506 4.974 4.470 -0.003 0.000 0.279 92 S C -0.310 174.144 174.600 -0.243 0.000 1.219 92 S CA -0.724 57.442 58.200 -0.057 0.000 1.062 92 S CB 0.178 63.350 63.200 -0.047 0.000 0.978 92 S HN 0.604 nan 8.310 nan 0.000 0.489 93 H N 1.830 120.909 119.070 0.016 0.000 2.907 93 H HA 0.496 5.050 4.556 -0.003 0.000 0.361 93 H C -0.752 174.580 175.328 0.006 0.000 1.194 93 H CA -0.764 55.265 56.048 -0.032 0.000 1.152 93 H CB 2.076 31.856 29.762 0.029 0.000 1.867 93 H HN 0.569 nan 8.280 nan 0.000 0.561 94 T N 1.485 116.070 114.554 0.052 0.000 2.841 94 T HA 0.329 4.678 4.350 -0.003 0.000 0.285 94 T C -0.303 174.500 174.700 0.173 0.000 0.991 94 T CA -0.664 61.484 62.100 0.080 0.000 0.966 94 T CB 1.699 70.566 68.868 -0.002 0.000 0.962 94 T HN 0.164 nan 8.240 nan 0.000 0.438 95 V N 3.795 123.851 119.914 0.236 0.000 2.417 95 V HA 0.457 4.575 4.120 -0.003 0.000 0.291 95 V C -0.387 175.784 176.094 0.129 0.000 1.024 95 V CA -0.679 61.753 62.300 0.220 0.000 0.861 95 V CB 1.552 33.553 31.823 0.297 0.000 0.985 95 V HN 0.851 nan 8.190 nan 0.000 0.436 96 Q N 4.066 123.870 119.800 0.006 0.000 2.365 96 Q HA 0.684 5.022 4.340 -0.003 0.000 0.269 96 Q C -0.690 175.249 176.000 -0.101 0.000 1.061 96 Q CA -0.713 55.107 55.803 0.029 0.000 0.816 96 Q CB 3.087 31.866 28.738 0.069 0.000 1.325 96 Q HN 0.611 nan 8.270 nan 0.000 0.446 97 R N 2.558 123.117 120.500 0.099 0.000 2.686 97 R HA 0.619 4.957 4.340 -0.003 0.000 0.283 97 R C -1.735 174.688 176.300 0.205 0.000 0.978 97 R CA -0.586 55.580 56.100 0.110 0.000 0.897 97 R CB 1.762 32.216 30.300 0.256 0.000 1.192 97 R HN 0.719 nan 8.270 nan 0.000 0.457 98 M N 5.252 124.886 119.600 0.057 0.000 2.271 98 M HA 0.312 4.790 4.480 -0.003 0.000 0.285 98 M C -2.166 174.165 176.300 0.051 0.000 1.059 98 M CA -0.623 54.605 55.300 -0.120 0.000 0.940 98 M CB 1.811 34.210 32.600 -0.334 0.000 1.636 98 M HN 0.699 nan 8.290 nan 0.000 0.460 99 Y N 2.029 122.455 120.300 0.209 0.000 2.581 99 Y HA 0.990 5.538 4.550 -0.002 0.000 0.345 99 Y C -0.401 175.753 175.900 0.424 0.000 1.036 99 Y CA -0.580 57.737 58.100 0.363 0.000 1.042 99 Y CB 1.310 40.029 38.460 0.431 0.000 1.289 99 Y HN 0.921 nan 8.280 nan 0.000 0.471 100 G N -0.667 108.525 108.800 0.654 0.000 2.323 100 G HA2 0.478 4.436 3.960 -0.003 0.000 0.291 100 G HA3 0.478 4.436 3.960 -0.003 0.000 0.291 100 G C -1.687 173.100 174.900 -0.187 0.000 1.278 100 G CA -0.418 44.944 45.100 0.436 0.000 0.860 100 G HN 1.585 nan 8.290 nan 0.000 0.504 101 c N -0.894 117.677 118.600 -0.049 0.000 2.994 101 c HA 0.881 5.449 4.570 -0.003 0.000 0.305 101 c C -1.356 172.734 174.090 0.001 0.000 1.251 101 c CA -1.220 54.998 56.329 -0.184 0.000 1.478 101 c CB 1.652 44.184 42.510 0.038 0.000 1.922 101 c HN 0.695 nan 8.230 nan 0.000 0.472 102 D N 1.182 121.551 120.400 -0.052 0.000 2.185 102 D HA 0.648 5.286 4.640 -0.003 0.000 0.247 102 D C 0.006 176.269 176.300 -0.062 0.000 1.027 102 D CA -0.068 53.944 54.000 0.020 0.000 0.861 102 D CB 2.080 42.913 40.800 0.055 0.000 1.202 102 D HN 0.918 nan 8.370 nan 0.000 0.453 103 V N -1.310 118.611 119.914 0.010 0.000 2.960 103 V HA 0.961 5.080 4.120 -0.003 0.000 0.315 103 V C 0.593 176.726 176.094 0.065 0.000 1.087 103 V CA -0.743 61.578 62.300 0.035 0.000 0.982 103 V CB 1.532 33.409 31.823 0.089 0.000 1.039 103 V HN 0.493 nan 8.190 nan 0.000 0.437 104 G N 0.951 109.806 108.800 0.091 0.000 2.508 104 G HA2 0.394 4.352 3.960 -0.003 0.000 0.278 104 G HA3 0.394 4.352 3.960 -0.003 0.000 0.278 104 G C 0.880 175.903 174.900 0.204 0.000 1.389 104 G CA 0.081 45.239 45.100 0.096 0.000 1.050 104 G HN 1.660 nan 8.290 nan 0.000 0.522 105 S N -1.239 114.550 115.700 0.148 0.000 2.603 105 S HA -0.013 4.455 4.470 -0.003 0.000 0.220 105 S C 1.033 175.711 174.600 0.130 0.000 0.967 105 S CA 1.059 59.375 58.200 0.193 0.000 0.920 105 S CB 0.001 63.255 63.200 0.088 0.000 0.773 105 S HN 0.562 nan 8.310 nan 0.000 0.529 106 D N -1.229 119.244 120.400 0.121 0.000 2.360 106 D HA 0.024 4.662 4.640 -0.003 0.000 0.210 106 D C 0.150 176.535 176.300 0.141 0.000 1.047 106 D CA -0.200 53.821 54.000 0.035 0.000 0.854 106 D CB -0.654 40.166 40.800 0.033 0.000 0.936 106 D HN 0.365 nan 8.370 nan 0.000 0.514 107 W N 0.605 121.935 121.300 0.051 0.000 2.303 107 W HA -0.228 4.429 4.660 -0.005 0.000 0.267 107 W C -0.152 176.399 176.519 0.054 0.000 1.054 107 W CA -0.616 56.764 57.345 0.058 0.000 0.501 107 W CB -2.366 27.114 29.460 0.033 0.000 2.076 107 W HN 0.066 nan 8.180 nan 0.000 1.317 108 R N 0.285 120.933 120.500 0.246 0.000 2.531 108 R HA 0.373 4.711 4.340 -0.003 0.000 0.273 108 R C 0.566 176.976 176.300 0.184 0.000 1.070 108 R CA -0.859 55.355 56.100 0.190 0.000 1.112 108 R CB 0.270 30.655 30.300 0.141 0.000 1.049 108 R HN -0.138 nan 8.270 nan 0.000 0.508 109 F N 2.281 122.263 119.950 0.054 0.000 2.642 109 F HA -0.141 4.386 4.527 -0.001 0.000 0.371 109 F C 0.528 176.350 175.800 0.037 0.000 1.120 109 F CA 0.494 58.513 58.000 0.032 0.000 1.331 109 F CB 0.469 39.474 39.000 0.008 0.000 1.044 109 F HN 0.381 nan 8.300 nan 0.000 0.594 110 L N 4.118 124.774 121.223 -0.945 0.000 2.658 110 L HA 0.462 4.800 4.340 -0.003 0.000 0.201 110 L C -0.272 176.076 176.870 -0.868 0.000 1.050 110 L CA 0.566 55.009 54.840 -0.662 0.000 0.893 110 L CB -0.163 41.732 42.059 -0.274 0.000 1.503 110 L HN 0.710 nan 8.230 nan 0.000 0.485 111 R N -1.214 118.756 120.500 -0.884 0.000 2.698 111 R HA 0.641 4.979 4.340 -0.003 0.000 0.275 111 R C -1.133 174.944 176.300 -0.372 0.000 1.001 111 R CA -0.177 55.678 56.100 -0.407 0.000 0.896 111 R CB 1.930 32.219 30.300 -0.018 0.000 1.218 111 R HN 0.236 nan 8.270 nan 0.000 0.462 112 G N 1.651 110.398 108.800 -0.088 0.000 2.612 112 G HA2 0.650 4.609 3.960 -0.003 0.000 0.298 112 G HA3 0.650 4.609 3.960 -0.003 0.000 0.298 112 G C -1.960 172.875 174.900 -0.108 0.000 1.336 112 G CA -0.533 44.468 45.100 -0.166 0.000 0.953 112 G HN 0.467 nan 8.290 nan 0.000 0.482 113 Y N -0.776 119.677 120.300 0.254 0.000 2.592 113 Y HA 0.760 5.309 4.550 -0.002 0.000 0.334 113 Y C -0.963 175.161 175.900 0.374 0.000 1.136 113 Y CA -1.615 56.634 58.100 0.250 0.000 1.042 113 Y CB 1.870 40.443 38.460 0.188 0.000 1.325 113 Y HN 0.722 nan 8.280 nan 0.000 0.457 114 H N 2.276 121.623 119.070 0.461 0.000 3.240 114 H HA 0.356 4.910 4.556 -0.003 0.000 0.329 114 H C -1.867 173.766 175.328 0.507 0.000 1.024 114 H CA -0.424 55.926 56.048 0.504 0.000 1.487 114 H CB 1.469 31.495 29.762 0.440 0.000 1.909 114 H HN 0.899 nan 8.280 nan 0.000 0.465 115 Q N 3.716 123.654 119.800 0.229 0.000 2.348 115 Q HA 0.318 4.656 4.340 -0.003 0.000 0.271 115 Q C -1.364 174.820 176.000 0.306 0.000 1.067 115 Q CA -0.898 55.087 55.803 0.303 0.000 0.839 115 Q CB 3.296 32.161 28.738 0.211 0.000 1.354 115 Q HN 0.616 nan 8.270 nan 0.000 0.447 116 Y N -0.452 120.013 120.300 0.275 0.000 2.470 116 Y HA 0.595 5.143 4.550 -0.003 0.000 0.341 116 Y C -1.487 174.600 175.900 0.311 0.000 1.021 116 Y CA -0.534 57.747 58.100 0.301 0.000 1.025 116 Y CB 2.045 40.743 38.460 0.396 0.000 1.266 116 Y HN 0.714 nan 8.280 nan 0.000 0.448 117 A N 3.887 126.848 122.820 0.235 0.000 2.475 117 A HA 0.675 4.993 4.320 -0.003 0.000 0.301 117 A C -2.638 175.125 177.584 0.299 0.000 1.059 117 A CA -0.579 51.634 52.037 0.293 0.000 0.710 117 A CB 1.238 20.337 19.000 0.165 0.000 1.288 117 A HN 0.630 nan 8.150 nan 0.000 0.408 118 Y N 1.484 121.888 120.300 0.173 0.000 2.338 118 Y HA 0.440 4.988 4.550 -0.003 0.000 0.333 118 Y C -0.259 175.675 175.900 0.058 0.000 0.968 118 Y CA -1.041 57.105 58.100 0.078 0.000 1.123 118 Y CB 1.101 39.566 38.460 0.009 0.000 1.165 118 Y HN 0.885 nan 8.280 nan 0.000 0.452 119 D N 4.523 124.718 120.400 -0.342 0.000 2.708 119 D HA -0.180 4.458 4.640 -0.003 0.000 0.236 119 D C 1.122 177.356 176.300 -0.110 0.000 1.146 119 D CA 1.908 55.730 54.000 -0.297 0.000 0.662 119 D CB -1.163 39.363 40.800 -0.457 0.000 1.059 119 D HN 1.280 nan 8.370 nan 0.000 0.428 120 G N -0.288 108.499 108.800 -0.023 0.000 2.148 120 G HA2 -0.346 3.612 3.960 -0.003 0.000 0.254 120 G HA3 -0.346 3.612 3.960 -0.003 0.000 0.254 120 G C 0.200 175.123 174.900 0.039 0.000 0.981 120 G CA 1.020 46.127 45.100 0.012 0.000 0.670 120 G HN 0.757 nan 8.290 nan 0.000 0.528 121 K N -0.329 120.114 120.400 0.071 0.000 2.443 121 K HA 0.654 4.972 4.320 -0.003 0.000 0.251 121 K C -1.056 175.654 176.600 0.183 0.000 0.972 121 K CA -1.253 55.096 56.287 0.105 0.000 0.833 121 K CB 1.812 34.362 32.500 0.083 0.000 1.317 121 K HN -0.094 nan 8.250 nan 0.000 0.441 122 D N 1.024 121.535 120.400 0.184 0.000 2.472 122 D HA -0.046 4.593 4.640 -0.003 0.000 0.237 122 D C -0.270 176.224 176.300 0.324 0.000 1.141 122 D CA 0.387 54.530 54.000 0.239 0.000 0.875 122 D CB 0.505 41.413 40.800 0.179 0.000 1.192 122 D HN 0.586 nan 8.370 nan 0.000 0.450 123 Y N 2.047 122.498 120.300 0.252 0.000 2.569 123 Y HA 0.359 4.907 4.550 -0.003 0.000 0.278 123 Y C 0.225 176.202 175.900 0.128 0.000 1.130 123 Y CA 0.177 58.413 58.100 0.227 0.000 1.280 123 Y CB 0.742 39.404 38.460 0.338 0.000 1.379 123 Y HN 0.384 nan 8.280 nan 0.000 0.508 124 I N 0.762 121.452 120.570 0.200 0.000 2.752 124 I HA 0.645 4.813 4.170 -0.003 0.000 0.295 124 I C -1.799 174.561 176.117 0.405 0.000 1.219 124 I CA -1.024 60.329 61.300 0.089 0.000 1.030 124 I CB 2.023 39.867 38.000 -0.260 0.000 1.259 124 I HN 0.135 nan 8.210 nan 0.000 0.423 125 A N 6.252 129.349 122.820 0.461 0.000 2.449 125 A HA 0.649 4.967 4.320 -0.003 0.000 0.302 125 A C -1.695 176.229 177.584 0.567 0.000 1.048 125 A CA -0.535 51.821 52.037 0.531 0.000 0.708 125 A CB 1.741 20.939 19.000 0.329 0.000 1.274 125 A HN 0.603 nan 8.150 nan 0.000 0.410 126 L N 2.039 123.533 121.223 0.451 0.000 2.361 126 L HA 0.300 4.638 4.340 -0.003 0.000 0.278 126 L C 0.528 177.408 176.870 0.017 0.000 1.113 126 L CA 0.373 55.169 54.840 -0.074 0.000 0.849 126 L CB 0.093 42.055 42.059 -0.163 0.000 1.155 126 L HN 0.707 nan 8.230 nan 0.000 0.452 127 K N 3.571 123.929 120.400 -0.070 0.000 2.230 127 K HA 0.045 4.363 4.320 -0.003 0.000 0.253 127 K C 0.943 177.548 176.600 0.008 0.000 1.008 127 K CA -0.471 55.816 56.287 -0.001 0.000 0.910 127 K CB 0.497 32.986 32.500 -0.020 0.000 0.994 127 K HN 0.579 nan 8.250 nan 0.000 0.495 128 E N 1.619 121.847 120.200 0.046 0.000 2.118 128 E HA -0.213 4.135 4.350 -0.003 0.000 0.195 128 E C 1.316 177.950 176.600 0.058 0.000 0.992 128 E CA 1.641 58.083 56.400 0.070 0.000 0.804 128 E CB -0.164 29.578 29.700 0.070 0.000 0.741 128 E HN 0.637 nan 8.360 nan 0.000 0.458 129 D N 0.414 120.827 120.400 0.022 0.000 2.310 129 D HA -0.172 4.466 4.640 -0.003 0.000 0.212 129 D C 1.075 177.365 176.300 -0.017 0.000 0.965 129 D CA 0.282 54.290 54.000 0.012 0.000 0.879 129 D CB -0.418 40.381 40.800 -0.002 0.000 0.921 129 D HN 0.213 nan 8.370 nan 0.000 0.510 130 L N -1.666 119.521 121.223 -0.060 0.000 3.898 130 L HA -0.263 4.076 4.340 -0.003 0.000 0.407 130 L C 0.893 177.651 176.870 -0.187 0.000 1.207 130 L CA 0.431 55.196 54.840 -0.125 0.000 0.931 130 L CB -1.931 40.097 42.059 -0.052 0.000 2.014 130 L HN 0.172 nan 8.230 nan 0.000 0.858 131 R N -0.910 119.473 120.500 -0.196 0.000 2.517 131 R HA 0.295 4.633 4.340 -0.003 0.000 0.265 131 R C 0.660 176.831 176.300 -0.215 0.000 0.921 131 R CA 0.771 56.774 56.100 -0.161 0.000 1.054 131 R CB 1.348 31.605 30.300 -0.071 0.000 1.340 131 R HN 0.352 nan 8.270 nan 0.000 0.551 132 S N -0.563 114.942 115.700 -0.327 0.000 2.607 132 S HA 0.525 4.993 4.470 -0.003 0.000 0.273 132 S C -2.017 172.374 174.600 -0.349 0.000 1.148 132 S CA -0.810 57.249 58.200 -0.236 0.000 0.833 132 S CB 1.041 64.207 63.200 -0.058 0.000 1.130 132 S HN 0.215 nan 8.310 nan 0.000 0.470 133 W N 1.020 122.343 121.300 0.039 0.000 2.702 133 W HA 0.532 5.190 4.660 -0.003 0.000 0.331 133 W C -0.242 176.276 176.519 -0.001 0.000 1.049 133 W CA -0.599 56.771 57.345 0.041 0.000 1.230 133 W CB 2.068 31.546 29.460 0.030 0.000 1.408 133 W HN 0.527 nan 8.180 nan 0.000 0.492 134 T N 2.880 117.592 114.554 0.262 0.000 2.744 134 T HA 0.596 4.944 4.350 -0.003 0.000 0.291 134 T C -0.047 174.699 174.700 0.076 0.000 0.957 134 T CA -0.260 61.921 62.100 0.135 0.000 1.002 134 T CB 0.424 69.360 68.868 0.114 0.000 0.919 134 T HN 0.469 nan 8.240 nan 0.000 0.468 135 A N 2.352 125.151 122.820 -0.035 0.000 2.312 135 A HA 0.783 5.101 4.320 -0.003 0.000 0.326 135 A C 1.227 178.731 177.584 -0.134 0.000 1.172 135 A CA -0.502 51.430 52.037 -0.174 0.000 0.821 135 A CB 0.768 19.603 19.000 -0.274 0.000 1.166 135 A HN 0.905 nan 8.150 nan 0.000 0.493 136 A N 1.458 124.173 122.820 -0.175 0.000 1.935 136 A HA 0.302 4.620 4.320 -0.003 0.000 0.214 136 A C 0.768 178.329 177.584 -0.039 0.000 1.178 136 A CA 1.735 53.737 52.037 -0.058 0.000 0.640 136 A CB -0.254 18.756 19.000 0.016 0.000 0.825 136 A HN 0.915 nan 8.150 nan 0.000 0.447 137 D N -3.677 116.672 120.400 -0.085 0.000 2.895 137 D HA 0.239 4.877 4.640 -0.003 0.000 0.320 137 D C 0.649 176.881 176.300 -0.113 0.000 1.249 137 D CA -0.624 53.353 54.000 -0.039 0.000 0.997 137 D CB -0.206 40.636 40.800 0.069 0.000 1.430 137 D HN -0.111 nan 8.370 nan 0.000 0.558 138 M N -0.173 119.370 119.600 -0.095 0.000 2.319 138 M HA 0.059 4.537 4.480 -0.003 0.000 0.265 138 M C 1.819 177.970 176.300 -0.248 0.000 1.068 138 M CA 1.296 56.509 55.300 -0.144 0.000 1.118 138 M CB -0.840 31.694 32.600 -0.109 0.000 1.395 138 M HN 0.645 nan 8.290 nan 0.000 0.435 139 A N -0.237 122.410 122.820 -0.288 0.000 1.970 139 A HA 0.160 4.478 4.320 -0.003 0.000 0.216 139 A C 2.286 179.598 177.584 -0.453 0.000 1.170 139 A CA 1.400 53.148 52.037 -0.481 0.000 0.645 139 A CB -0.556 18.031 19.000 -0.688 0.000 0.816 139 A HN 0.445 nan 8.150 nan 0.000 0.447 140 A N -1.049 121.522 122.820 -0.415 0.000 2.066 140 A HA -0.071 4.247 4.320 -0.003 0.000 0.218 140 A C 2.016 179.260 177.584 -0.567 0.000 1.157 140 A CA 1.680 53.273 52.037 -0.740 0.000 0.670 140 A CB -0.364 17.958 19.000 -1.128 0.000 0.804 140 A HN 0.484 nan 8.150 nan 0.000 0.453 141 Q N -0.212 119.338 119.800 -0.416 0.000 2.096 141 Q HA -0.136 4.202 4.340 -0.003 0.000 0.204 141 Q C 2.114 177.916 176.000 -0.331 0.000 0.982 141 Q CA 2.460 58.049 55.803 -0.357 0.000 0.850 141 Q CB -0.706 27.910 28.738 -0.203 0.000 0.901 141 Q HN 0.663 nan 8.270 nan 0.000 0.422 142 T N -0.584 113.768 114.554 -0.338 0.000 2.635 142 T HA -0.193 4.155 4.350 -0.003 0.000 0.267 142 T C 1.784 176.301 174.700 -0.305 0.000 1.040 142 T CA 1.879 63.796 62.100 -0.306 0.000 1.156 142 T CB -0.736 67.809 68.868 -0.539 0.000 0.863 142 T HN 0.367 nan 8.240 nan 0.000 0.430 143 T N 1.455 115.756 114.554 -0.423 0.000 2.746 143 T HA -0.073 4.275 4.350 -0.003 0.000 0.267 143 T C 1.961 176.197 174.700 -0.774 0.000 1.039 143 T CA 1.244 62.987 62.100 -0.594 0.000 1.142 143 T CB -0.189 68.295 68.868 -0.641 0.000 0.866 143 T HN 0.406 nan 8.240 nan 0.000 0.444 144 K N 0.079 120.078 120.400 -0.668 0.000 2.032 144 K HA -0.189 4.129 4.320 -0.003 0.000 0.209 144 K C 2.226 178.585 176.600 -0.402 0.000 1.048 144 K CA 1.413 57.337 56.287 -0.604 0.000 0.927 144 K CB -0.111 32.062 32.500 -0.546 0.000 0.712 144 K HN 0.424 nan 8.250 nan 0.000 0.441 145 H N 0.422 119.373 119.070 -0.198 0.000 2.395 145 H HA -0.009 4.545 4.556 -0.003 0.000 0.299 145 H C 1.932 177.205 175.328 -0.092 0.000 1.070 145 H CA 1.064 57.045 56.048 -0.113 0.000 1.356 145 H CB 0.159 29.857 29.762 -0.107 0.000 1.401 145 H HN 0.219 nan 8.280 nan 0.000 0.524 146 K N -0.168 120.220 120.400 -0.020 0.000 2.097 146 K HA -0.163 4.155 4.320 -0.003 0.000 0.206 146 K C 1.886 178.556 176.600 0.117 0.000 1.049 146 K CA 1.095 57.392 56.287 0.016 0.000 0.933 146 K CB 0.006 32.501 32.500 -0.008 0.000 0.717 146 K HN 0.249 nan 8.250 nan 0.000 0.442 147 W N 1.570 122.715 121.300 -0.259 0.000 2.658 147 W HA 0.031 4.690 4.660 -0.002 0.000 0.263 147 W C 1.643 178.079 176.519 -0.139 0.000 1.274 147 W CA 0.197 57.359 57.345 -0.305 0.000 1.343 147 W CB -0.338 28.708 29.460 -0.690 0.000 1.106 147 W HN 0.171 nan 8.180 nan 0.000 0.615 148 E N 0.028 120.296 120.200 0.114 0.000 2.047 148 E HA -0.123 4.225 4.350 -0.003 0.000 0.191 148 E C 2.341 178.880 176.600 -0.102 0.000 0.987 148 E CA 1.504 57.969 56.400 0.108 0.000 0.799 148 E CB -0.341 29.442 29.700 0.138 0.000 0.752 148 E HN 0.081 nan 8.360 nan 0.000 0.449 149 A N 0.990 123.754 122.820 -0.094 0.000 1.969 149 A HA -0.006 4.313 4.320 -0.003 0.000 0.218 149 A C 2.115 179.511 177.584 -0.314 0.000 1.169 149 A CA 1.468 53.389 52.037 -0.193 0.000 0.635 149 A CB -0.222 18.737 19.000 -0.068 0.000 0.810 149 A HN 0.247 nan 8.150 nan 0.000 0.445 150 A N -1.570 121.142 122.820 -0.180 0.000 2.415 150 A HA 0.323 4.641 4.320 -0.003 0.000 0.248 150 A C 0.420 177.967 177.584 -0.063 0.000 1.299 150 A CA 0.037 52.010 52.037 -0.107 0.000 0.899 150 A CB -0.617 18.354 19.000 -0.049 0.000 0.997 150 A HN 0.554 nan 8.150 nan 0.000 0.506 151 H N -1.329 117.757 119.070 0.027 0.000 2.655 151 H HA -0.149 4.406 4.556 -0.002 0.000 0.313 151 H C 1.248 176.571 175.328 -0.007 0.000 1.141 151 H CA 0.662 56.726 56.048 0.027 0.000 1.138 151 H CB -2.067 27.697 29.762 0.003 0.000 1.446 151 H HN 0.326 nan 8.280 nan 0.000 0.415 152 V N 0.002 119.939 119.914 0.038 0.000 2.307 152 V HA -0.251 3.867 4.120 -0.003 0.000 0.245 152 V C 2.671 178.797 176.094 0.053 0.000 1.045 152 V CA 2.149 64.399 62.300 -0.083 0.000 1.024 152 V CB -0.686 30.885 31.823 -0.421 0.000 0.651 152 V HN 0.688 nan 8.190 nan 0.000 0.449 153 A N -0.817 122.146 122.820 0.239 0.000 1.972 153 A HA -0.253 4.065 4.320 -0.003 0.000 0.219 153 A C 2.271 179.837 177.584 -0.031 0.000 1.169 153 A CA 1.847 53.901 52.037 0.029 0.000 0.635 153 A CB -0.485 18.429 19.000 -0.144 0.000 0.810 153 A HN 0.596 nan 8.150 nan 0.000 0.446 154 E N -0.689 119.527 120.200 0.027 0.000 2.058 154 E HA -0.225 4.123 4.350 -0.003 0.000 0.194 154 E C 2.123 178.706 176.600 -0.027 0.000 0.997 154 E CA 1.364 57.766 56.400 0.003 0.000 0.801 154 E CB -0.072 29.650 29.700 0.037 0.000 0.746 154 E HN 0.559 nan 8.360 nan 0.000 0.450 155 Q N 0.239 120.018 119.800 -0.035 0.000 2.123 155 Q HA -0.068 4.270 4.340 -0.003 0.000 0.199 155 Q C 2.424 178.387 176.000 -0.062 0.000 0.966 155 Q CA 0.609 56.377 55.803 -0.058 0.000 0.845 155 Q CB -0.322 28.360 28.738 -0.094 0.000 0.907 155 Q HN 0.363 nan 8.270 nan 0.000 0.439 156 L N 0.304 121.472 121.223 -0.092 0.000 2.012 156 L HA -0.197 4.142 4.340 -0.003 0.000 0.210 156 L C 2.745 179.608 176.870 -0.011 0.000 1.073 156 L CA 1.393 56.180 54.840 -0.088 0.000 0.748 156 L CB -0.347 41.626 42.059 -0.145 0.000 0.891 156 L HN 0.200 nan 8.230 nan 0.000 0.431 157 R N -0.074 120.397 120.500 -0.049 0.000 2.096 157 R HA -0.185 4.154 4.340 -0.003 0.000 0.235 157 R C 2.235 178.492 176.300 -0.072 0.000 1.127 157 R CA 1.373 57.435 56.100 -0.063 0.000 0.968 157 R CB -0.198 30.052 30.300 -0.085 0.000 0.861 157 R HN 0.377 nan 8.270 nan 0.000 0.440 158 A N -0.013 122.782 122.820 -0.042 0.000 1.933 158 A HA -0.218 4.100 4.320 -0.003 0.000 0.218 158 A C 1.950 179.534 177.584 -0.000 0.000 1.175 158 A CA 1.307 53.322 52.037 -0.037 0.000 0.628 158 A CB -0.728 18.261 19.000 -0.019 0.000 0.814 158 A HN 0.623 nan 8.150 nan 0.000 0.444 159 Y N 0.332 120.584 120.300 -0.080 0.000 2.130 159 Y HA -0.071 4.477 4.550 -0.003 0.000 0.287 159 Y C 1.978 177.864 175.900 -0.023 0.000 1.124 159 Y CA 1.742 59.811 58.100 -0.052 0.000 1.118 159 Y CB -0.339 38.069 38.460 -0.087 0.000 0.994 159 Y HN 0.179 nan 8.280 nan 0.000 0.497 160 L N 0.269 121.522 121.223 0.051 0.000 2.012 160 L HA -0.232 4.106 4.340 -0.003 0.000 0.210 160 L C 2.152 178.973 176.870 -0.082 0.000 1.073 160 L CA 2.011 56.863 54.840 0.020 0.000 0.748 160 L CB -0.560 41.574 42.059 0.125 0.000 0.891 160 L HN 0.333 nan 8.230 nan 0.000 0.431 161 E N -0.725 119.309 120.200 -0.278 0.000 2.435 161 E HA -0.020 4.328 4.350 -0.003 0.000 0.195 161 E C 1.672 178.086 176.600 -0.311 0.000 1.029 161 E CA 0.526 56.561 56.400 -0.609 0.000 0.865 161 E CB 0.190 29.418 29.700 -0.786 0.000 0.833 161 E HN 0.566 nan 8.360 nan 0.000 0.510 162 G N 0.555 109.235 108.800 -0.201 0.000 2.463 162 G HA2 -0.084 3.874 3.960 -0.003 0.000 0.211 162 G HA3 -0.084 3.874 3.960 -0.003 0.000 0.211 162 G C 1.416 176.258 174.900 -0.097 0.000 1.881 162 G CA 0.287 45.311 45.100 -0.125 0.000 0.722 162 G HN 0.042 nan 8.290 nan 0.000 0.709 163 T N 0.613 115.099 114.554 -0.114 0.000 2.720 163 T HA -0.225 4.123 4.350 -0.003 0.000 0.268 163 T C 2.282 176.914 174.700 -0.114 0.000 1.037 163 T CA 1.523 63.603 62.100 -0.033 0.000 1.144 163 T CB -0.640 68.201 68.868 -0.045 0.000 0.864 163 T HN 0.356 nan 8.240 nan 0.000 0.444 164 c N 1.939 120.240 118.600 -0.498 0.000 2.429 164 c HA -0.029 4.539 4.570 -0.003 0.000 0.277 164 c C 2.935 177.005 174.090 -0.034 0.000 1.262 164 c CA 1.012 57.131 56.329 -0.350 0.000 1.733 164 c CB -1.309 40.936 42.510 -0.442 0.000 2.010 164 c HN 0.537 nan 8.230 nan 0.000 0.483 165 V N -0.657 119.244 119.914 -0.021 0.000 2.719 165 V HA -0.020 4.098 4.120 -0.003 0.000 0.252 165 V C 2.101 178.190 176.094 -0.009 0.000 1.065 165 V CA 2.273 64.592 62.300 0.032 0.000 1.086 165 V CB -0.939 30.950 31.823 0.110 0.000 0.700 165 V HN 0.594 nan 8.190 nan 0.000 0.467 166 E N -0.281 119.912 120.200 -0.012 0.000 2.106 166 E HA -0.117 4.231 4.350 -0.003 0.000 0.192 166 E C 1.777 178.246 176.600 -0.217 0.000 0.984 166 E CA 1.924 58.271 56.400 -0.088 0.000 0.806 166 E CB -0.225 29.435 29.700 -0.067 0.000 0.750 166 E HN 0.800 nan 8.360 nan 0.000 0.458 167 W N 0.209 121.374 121.300 -0.225 0.000 2.494 167 W HA 0.023 4.681 4.660 -0.004 0.000 0.286 167 W C 1.965 178.104 176.519 -0.633 0.000 1.218 167 W CA -0.047 57.034 57.345 -0.440 0.000 1.313 167 W CB -0.474 28.780 29.460 -0.344 0.000 1.105 167 W HN 0.094 nan 8.180 nan 0.000 0.561 168 L N 1.381 122.554 121.223 -0.084 0.000 2.021 168 L HA -0.248 4.090 4.340 -0.003 0.000 0.215 168 L C 2.286 178.982 176.870 -0.291 0.000 1.074 168 L CA 2.008 56.803 54.840 -0.075 0.000 0.760 168 L CB -0.922 41.118 42.059 -0.031 0.000 0.889 168 L HN -0.030 nan 8.230 nan 0.000 0.433 169 R N -0.959 119.350 120.500 -0.318 0.000 2.073 169 R HA -0.190 4.148 4.340 -0.003 0.000 0.234 169 R C 2.452 178.562 176.300 -0.316 0.000 1.134 169 R CA 1.683 57.559 56.100 -0.373 0.000 0.952 169 R CB -0.456 29.770 30.300 -0.123 0.000 0.850 169 R HN 0.432 nan 8.270 nan 0.000 0.433 170 R N 0.066 120.354 120.500 -0.353 0.000 2.083 170 R HA -0.205 4.133 4.340 -0.003 0.000 0.237 170 R C 1.828 177.998 176.300 -0.218 0.000 1.137 170 R CA 1.715 57.603 56.100 -0.352 0.000 0.951 170 R CB -0.299 29.631 30.300 -0.617 0.000 0.851 170 R HN 0.192 nan 8.270 nan 0.000 0.434 171 Y N 0.925 121.086 120.300 -0.231 0.000 2.181 171 Y HA -0.146 4.403 4.550 -0.002 0.000 0.288 171 Y C 2.220 177.727 175.900 -0.656 0.000 1.146 171 Y CA 0.905 58.790 58.100 -0.357 0.000 1.164 171 Y CB -0.660 37.611 38.460 -0.316 0.000 0.982 171 Y HN 0.060 nan 8.280 nan 0.000 0.515 172 L N 0.102 121.060 121.223 -0.441 0.000 2.083 172 L HA -0.205 4.134 4.340 -0.003 0.000 0.209 172 L C 2.268 178.940 176.870 -0.330 0.000 1.083 172 L CA 1.935 56.441 54.840 -0.556 0.000 0.752 172 L CB -0.509 41.002 42.059 -0.914 0.000 0.899 172 L HN 0.378 nan 8.230 nan 0.000 0.433 173 E N -1.173 118.915 120.200 -0.186 0.000 2.318 173 E HA -0.115 4.233 4.350 -0.003 0.000 0.193 173 E C 1.461 178.009 176.600 -0.086 0.000 0.998 173 E CA 0.446 56.824 56.400 -0.036 0.000 0.859 173 E CB -0.182 29.563 29.700 0.075 0.000 0.812 173 E HN 0.380 nan 8.360 nan 0.000 0.492 174 N N 1.398 120.021 118.700 -0.127 0.000 2.270 174 N HA -0.037 4.701 4.740 -0.003 0.000 0.181 174 N C 1.116 176.543 175.510 -0.139 0.000 1.016 174 N CA 1.398 54.415 53.050 -0.054 0.000 0.870 174 N CB 0.109 38.655 38.487 0.098 0.000 0.979 174 N HN 0.321 nan 8.380 nan 0.000 0.431 175 G N 0.602 109.106 108.800 -0.494 0.000 4.644 175 G HA2 0.107 4.065 3.960 -0.003 0.000 0.307 175 G HA3 0.107 4.065 3.960 -0.003 0.000 0.307 175 G C 0.936 175.600 174.900 -0.393 0.000 1.331 175 G CA -0.412 44.286 45.100 -0.670 0.000 1.059 175 G HN 0.288 nan 8.290 nan 0.000 0.590 176 K N 0.241 120.527 120.400 -0.189 0.000 2.097 176 K HA -0.114 4.204 4.320 -0.003 0.000 0.206 176 K C 1.660 178.228 176.600 -0.053 0.000 1.049 176 K CA 1.344 57.575 56.287 -0.094 0.000 0.933 176 K CB -0.035 32.451 32.500 -0.024 0.000 0.717 176 K HN 0.372 nan 8.250 nan 0.000 0.442 177 E N 1.204 121.381 120.200 -0.039 0.000 2.047 177 E HA -0.135 4.213 4.350 -0.003 0.000 0.191 177 E C 1.990 178.577 176.600 -0.022 0.000 0.987 177 E CA 1.677 58.072 56.400 -0.008 0.000 0.799 177 E CB -0.631 29.078 29.700 0.015 0.000 0.752 177 E HN 0.354 nan 8.360 nan 0.000 0.449 178 T N 2.012 116.537 114.554 -0.048 0.000 2.732 178 T HA -0.018 4.330 4.350 -0.003 0.000 0.261 178 T C 2.152 176.791 174.700 -0.101 0.000 1.040 178 T CA 1.025 63.097 62.100 -0.047 0.000 1.145 178 T CB -0.131 68.765 68.868 0.047 0.000 0.866 178 T HN 0.061 nan 8.240 nan 0.000 0.427 179 L N 0.003 121.136 121.223 -0.150 0.000 2.298 179 L HA 0.215 4.553 4.340 -0.003 0.000 0.209 179 L C 2.454 179.357 176.870 0.056 0.000 1.084 179 L CA 0.662 55.456 54.840 -0.077 0.000 0.816 179 L CB -0.302 41.605 42.059 -0.253 0.000 0.967 179 L HN 0.126 nan 8.230 nan 0.000 0.460 180 Q N 0.400 120.215 119.800 0.025 0.000 2.403 180 Q HA 0.010 4.348 4.340 -0.003 0.000 0.203 180 Q C 0.720 176.815 176.000 0.158 0.000 0.932 180 Q CA -0.084 55.794 55.803 0.126 0.000 0.945 180 Q CB 0.290 29.095 28.738 0.111 0.000 1.045 180 Q HN 0.245 nan 8.270 nan 0.000 0.511 181 R N 0.684 121.260 120.500 0.127 0.000 2.582 181 R HA 0.167 4.505 4.340 -0.003 0.000 0.271 181 R C -0.660 175.789 176.300 0.249 0.000 1.078 181 R CA 0.540 56.725 56.100 0.142 0.000 1.127 181 R CB 0.986 31.335 30.300 0.080 0.000 1.038 181 R HN -0.166 nan 8.270 nan 0.000 0.500 182 T N 1.535 116.231 114.554 0.237 0.000 2.848 182 T HA 0.309 4.657 4.350 -0.003 0.000 0.285 182 T C -1.502 173.371 174.700 0.288 0.000 0.995 182 T CA -0.796 61.487 62.100 0.305 0.000 0.970 182 T CB 1.112 70.105 68.868 0.208 0.000 0.976 182 T HN 0.613 nan 8.240 nan 0.000 0.441 183 D N 3.306 123.936 120.400 0.382 0.000 2.344 183 D HA 0.545 5.183 4.640 -0.003 0.000 0.239 183 D C 0.047 176.563 176.300 0.361 0.000 1.064 183 D CA -0.232 53.956 54.000 0.313 0.000 0.829 183 D CB 1.783 42.748 40.800 0.277 0.000 1.129 183 D HN 0.786 nan 8.370 nan 0.000 0.506 184 A N 3.535 126.515 122.820 0.266 0.000 2.445 184 A HA 0.463 4.781 4.320 -0.003 0.000 0.242 184 A C -2.235 175.453 177.584 0.174 0.000 1.075 184 A CA -0.872 51.306 52.037 0.236 0.000 0.777 184 A CB -0.114 18.991 19.000 0.174 0.000 1.013 184 A HN 0.286 nan 8.150 nan 0.000 0.493 185 P HA 0.240 nan 4.420 nan 0.000 0.276 185 P C -0.877 176.513 177.300 0.149 0.000 1.230 185 P CA -0.144 63.036 63.100 0.135 0.000 0.776 185 P CB 0.499 32.165 31.700 -0.056 0.000 0.888 186 K N 2.038 122.550 120.400 0.186 0.000 2.273 186 K HA 0.253 4.571 4.320 -0.003 0.000 0.287 186 K C 0.645 177.369 176.600 0.206 0.000 1.089 186 K CA -0.269 56.118 56.287 0.166 0.000 0.909 186 K CB 0.164 32.755 32.500 0.150 0.000 1.123 186 K HN 0.505 nan 8.250 nan 0.000 0.473 187 T N 0.106 114.769 114.554 0.181 0.000 2.824 187 T HA 0.342 4.690 4.350 -0.003 0.000 0.277 187 T C -0.258 174.604 174.700 0.270 0.000 0.975 187 T CA -0.592 61.641 62.100 0.221 0.000 0.966 187 T CB 0.999 69.955 68.868 0.147 0.000 1.054 187 T HN 0.673 nan 8.240 nan 0.000 0.533 188 H N -1.153 118.030 119.070 0.189 0.000 3.005 188 H HA 0.534 5.088 4.556 -0.003 0.000 0.311 188 H C -1.583 173.928 175.328 0.304 0.000 1.366 188 H CA -0.683 55.472 56.048 0.179 0.000 1.210 188 H CB 1.680 31.494 29.762 0.087 0.000 1.894 188 H HN 0.817 nan 8.280 nan 0.000 0.520 189 M N 2.955 122.777 119.600 0.370 0.000 2.322 189 M HA 0.386 4.865 4.480 -0.003 0.000 0.285 189 M C -1.370 175.195 176.300 0.442 0.000 1.119 189 M CA -0.403 55.194 55.300 0.496 0.000 0.953 189 M CB 1.974 34.871 32.600 0.495 0.000 1.701 189 M HN 0.791 nan 8.290 nan 0.000 0.479 190 T N -0.251 114.503 114.554 0.333 0.000 2.926 190 T HA 0.747 5.095 4.350 -0.003 0.000 0.289 190 T C -1.233 173.276 174.700 -0.318 0.000 1.054 190 T CA -0.583 61.548 62.100 0.052 0.000 1.015 190 T CB 1.785 70.740 68.868 0.146 0.000 1.167 190 T HN 0.844 nan 8.240 nan 0.000 0.526 191 H N -0.092 118.547 119.070 -0.719 0.000 3.128 191 H HA 0.554 5.108 4.556 -0.003 0.000 0.336 191 H C -1.842 173.012 175.328 -0.792 0.000 1.026 191 H CA -0.480 55.090 56.048 -0.798 0.000 1.376 191 H CB 0.856 29.922 29.762 -1.160 0.000 1.882 191 H HN 0.904 nan 8.280 nan 0.000 0.479 192 H N 2.708 121.385 119.070 -0.653 0.000 2.806 192 H HA 0.679 5.233 4.556 -0.003 0.000 0.367 192 H C -0.632 174.391 175.328 -0.509 0.000 1.136 192 H CA -0.469 55.251 56.048 -0.546 0.000 1.178 192 H CB 2.038 31.633 29.762 -0.280 0.000 1.718 192 H HN 0.853 nan 8.280 nan 0.000 0.540 193 A N 1.909 124.558 122.820 -0.285 0.000 2.388 193 A HA 0.391 4.709 4.320 -0.003 0.000 0.257 193 A C 0.492 178.015 177.584 -0.101 0.000 1.095 193 A CA -0.326 51.606 52.037 -0.175 0.000 0.791 193 A CB 0.395 19.326 19.000 -0.116 0.000 1.029 193 A HN 0.588 nan 8.150 nan 0.000 0.489 194 V N 1.625 121.490 119.914 -0.082 0.000 2.743 194 V HA 0.051 4.169 4.120 -0.003 0.000 0.237 194 V C 1.598 177.669 176.094 -0.038 0.000 1.113 194 V CA 1.792 64.055 62.300 -0.061 0.000 1.141 194 V CB -0.053 31.732 31.823 -0.063 0.000 0.873 194 V HN 0.843 nan 8.190 nan 0.000 0.486 195 S N -0.395 115.290 115.700 -0.024 0.000 2.869 195 S HA 0.254 4.722 4.470 -0.003 0.000 0.237 195 S C 0.705 175.306 174.600 0.001 0.000 1.077 195 S CA -0.107 58.095 58.200 0.002 0.000 1.140 195 S CB 0.475 63.694 63.200 0.032 0.000 1.187 195 S HN 0.458 nan 8.310 nan 0.000 0.571 196 D N -0.267 120.153 120.400 0.033 0.000 2.431 196 D HA 0.128 4.766 4.640 -0.003 0.000 0.227 196 D C 0.685 176.913 176.300 -0.121 0.000 1.030 196 D CA 0.720 54.700 54.000 -0.035 0.000 0.897 196 D CB -0.072 40.720 40.800 -0.014 0.000 1.058 196 D HN 0.450 nan 8.370 nan 0.000 0.500 197 H N 0.366 119.426 119.070 -0.016 0.000 2.505 197 H HA 0.298 4.852 4.556 -0.003 0.000 0.289 197 H C -0.097 175.214 175.328 -0.028 0.000 1.052 197 H CA 0.285 56.323 56.048 -0.016 0.000 1.156 197 H CB 1.294 31.048 29.762 -0.013 0.000 1.507 197 H HN 0.030 nan 8.280 nan 0.000 0.548 198 E N 0.772 120.998 120.200 0.043 0.000 2.340 198 E HA 0.670 5.018 4.350 -0.003 0.000 0.273 198 E C -0.978 175.595 176.600 -0.045 0.000 0.891 198 E CA -0.805 55.590 56.400 -0.009 0.000 0.757 198 E CB 3.129 32.821 29.700 -0.013 0.000 1.231 198 E HN 0.225 nan 8.360 nan 0.000 0.439 199 A N 1.073 123.845 122.820 -0.081 0.000 2.515 199 A HA 0.766 5.084 4.320 -0.003 0.000 0.296 199 A C -0.869 176.616 177.584 -0.164 0.000 1.094 199 A CA -0.580 51.397 52.037 -0.100 0.000 0.718 199 A CB 1.972 20.959 19.000 -0.022 0.000 1.307 199 A HN 0.374 nan 8.150 nan 0.000 0.408 200 T N 1.978 116.424 114.554 -0.180 0.000 2.809 200 T HA 0.526 4.874 4.350 -0.003 0.000 0.284 200 T C -0.717 173.829 174.700 -0.256 0.000 0.992 200 T CA -0.168 61.801 62.100 -0.218 0.000 0.957 200 T CB 0.452 69.221 68.868 -0.165 0.000 0.942 200 T HN 0.437 nan 8.240 nan 0.000 0.439 201 L N 3.680 124.686 121.223 -0.362 0.000 2.282 201 L HA 0.587 4.926 4.340 -0.003 0.000 0.288 201 L C 0.354 177.089 176.870 -0.225 0.000 1.033 201 L CA -0.706 53.916 54.840 -0.362 0.000 0.807 201 L CB 1.440 43.199 42.059 -0.501 0.000 1.209 201 L HN 0.419 nan 8.230 nan 0.000 0.423 202 R N 3.113 123.606 120.500 -0.013 0.000 2.371 202 R HA 0.324 4.662 4.340 -0.003 0.000 0.312 202 R C -0.925 175.550 176.300 0.291 0.000 0.980 202 R CA -0.446 55.702 56.100 0.079 0.000 0.867 202 R CB 1.288 31.479 30.300 -0.182 0.000 1.163 202 R HN 0.649 nan 8.270 nan 0.000 0.492 203 c N 4.730 123.621 118.600 0.485 0.000 2.652 203 c HA 0.386 4.954 4.570 -0.003 0.000 0.412 203 c C -0.750 173.454 174.090 0.190 0.000 1.294 203 c CA -0.008 56.522 56.329 0.335 0.000 2.127 203 c CB -0.204 42.354 42.510 0.081 0.000 2.691 203 c HN 0.871 nan 8.230 nan 0.000 0.615 204 W N 2.152 123.596 121.300 0.241 0.000 3.022 204 W HA 0.599 5.257 4.660 -0.003 0.000 0.335 204 W C -0.545 176.103 176.519 0.215 0.000 1.133 204 W CA -0.358 57.142 57.345 0.259 0.000 1.219 204 W CB 1.546 31.146 29.460 0.234 0.000 1.409 204 W HN 0.844 nan 8.180 nan 0.000 0.507 205 A N 3.880 127.018 122.820 0.530 0.000 2.385 205 A HA 0.860 5.178 4.320 -0.003 0.000 0.290 205 A C -1.643 176.271 177.584 0.550 0.000 1.094 205 A CA -0.514 51.775 52.037 0.420 0.000 0.729 205 A CB 0.668 19.789 19.000 0.202 0.000 1.194 205 A HN 0.638 nan 8.150 nan 0.000 0.442 206 L N 0.990 122.467 121.223 0.425 0.000 2.341 206 L HA 0.624 4.962 4.340 -0.003 0.000 0.267 206 L C 0.828 177.846 176.870 0.245 0.000 1.009 206 L CA -0.810 54.211 54.840 0.301 0.000 0.819 206 L CB 1.969 44.133 42.059 0.175 0.000 1.323 206 L HN 0.817 nan 8.230 nan 0.000 0.425 207 S N 1.140 116.892 115.700 0.087 0.000 3.682 207 S HA -0.201 4.267 4.470 -0.003 0.000 0.354 207 S C -0.354 174.324 174.600 0.130 0.000 1.034 207 S CA 0.712 58.943 58.200 0.051 0.000 1.084 207 S CB -1.460 61.784 63.200 0.073 0.000 0.903 207 S HN 0.509 nan 8.310 nan 0.000 0.470 208 F N -0.662 119.365 119.950 0.128 0.000 2.432 208 F HA 0.846 5.371 4.527 -0.003 0.000 0.329 208 F C -0.459 175.551 175.800 0.350 0.000 1.076 208 F CA -1.446 56.614 58.000 0.100 0.000 1.018 208 F CB 0.708 39.543 39.000 -0.274 0.000 1.201 208 F HN 0.085 nan 8.300 nan 0.000 0.489 209 Y N 3.653 124.224 120.300 0.451 0.000 2.421 209 Y HA 0.568 5.116 4.550 -0.003 0.000 0.339 209 Y C -2.836 173.387 175.900 0.538 0.000 0.996 209 Y CA -2.518 55.865 58.100 0.473 0.000 1.046 209 Y CB 2.503 41.158 38.460 0.325 0.000 1.226 209 Y HN 0.514 nan 8.280 nan 0.000 0.445 210 P HA 0.288 nan 4.420 nan 0.000 0.306 210 P C -0.351 176.922 177.300 -0.045 0.000 1.309 210 P CA -0.079 62.697 63.100 -0.540 0.000 0.759 210 P CB 1.114 32.462 31.700 -0.586 0.000 1.314 211 A N -1.299 121.248 122.820 -0.456 0.000 2.168 211 A HA -0.052 4.266 4.320 -0.003 0.000 0.215 211 A C 1.066 178.591 177.584 -0.099 0.000 1.152 211 A CA 0.848 52.574 52.037 -0.518 0.000 0.716 211 A CB -1.054 17.225 19.000 -1.202 0.000 0.794 211 A HN 0.510 nan 8.150 nan 0.000 0.465 212 E N 0.567 120.721 120.200 -0.076 0.000 2.104 212 E HA 0.458 4.806 4.350 -0.003 0.000 0.278 212 E C -0.776 175.830 176.600 0.011 0.000 1.127 212 E CA 0.196 56.562 56.400 -0.058 0.000 0.897 212 E CB -0.171 29.471 29.700 -0.097 0.000 1.043 212 E HN 0.420 nan 8.360 nan 0.000 0.410 213 I N 3.348 123.886 120.570 -0.053 0.000 2.722 213 I HA 0.366 4.534 4.170 -0.003 0.000 0.295 213 I C -1.135 174.914 176.117 -0.113 0.000 1.161 213 I CA -0.507 60.711 61.300 -0.135 0.000 1.032 213 I CB 2.319 40.030 38.000 -0.482 0.000 1.244 213 I HN 0.345 nan 8.210 nan 0.000 0.421 214 T N 7.350 121.842 114.554 -0.104 0.000 2.792 214 T HA 0.570 4.918 4.350 -0.003 0.000 0.280 214 T C -0.604 174.042 174.700 -0.089 0.000 0.990 214 T CA -0.411 61.642 62.100 -0.080 0.000 0.960 214 T CB 1.123 69.955 68.868 -0.061 0.000 0.939 214 T HN 0.282 nan 8.240 nan 0.000 0.439 215 L N 3.627 124.802 121.223 -0.081 0.000 2.356 215 L HA 0.646 4.985 4.340 -0.003 0.000 0.277 215 L C -0.133 176.687 176.870 -0.082 0.000 0.996 215 L CA -0.738 54.041 54.840 -0.102 0.000 0.822 215 L CB 1.945 43.948 42.059 -0.094 0.000 1.256 215 L HN 0.670 nan 8.230 nan 0.000 0.413 216 T N -0.780 113.701 114.554 -0.122 0.000 2.909 216 T HA 0.504 4.852 4.350 -0.003 0.000 0.299 216 T C -1.125 173.501 174.700 -0.123 0.000 1.073 216 T CA -0.714 61.365 62.100 -0.034 0.000 0.999 216 T CB 1.666 70.556 68.868 0.037 0.000 1.098 216 T HN 0.337 nan 8.240 nan 0.000 0.477 217 W N 1.295 122.654 121.300 0.099 0.000 2.647 217 W HA 0.679 5.337 4.660 -0.003 0.000 0.353 217 W C -0.040 176.535 176.519 0.094 0.000 1.080 217 W CA -0.537 56.870 57.345 0.104 0.000 1.208 217 W CB 1.519 31.051 29.460 0.119 0.000 1.396 217 W HN 0.711 nan 8.180 nan 0.000 0.573 218 Q N 2.361 122.417 119.800 0.425 0.000 2.378 218 Q HA 0.348 4.686 4.340 -0.003 0.000 0.262 218 Q C -1.436 174.557 176.000 -0.013 0.000 0.978 218 Q CA -1.021 54.889 55.803 0.178 0.000 0.918 218 Q CB 1.567 30.414 28.738 0.180 0.000 1.415 218 Q HN 0.658 nan 8.270 nan 0.000 0.409 219 R N 2.178 122.523 120.500 -0.259 0.000 2.255 219 R HA 0.428 4.766 4.340 -0.003 0.000 0.326 219 R C -0.355 175.813 176.300 -0.220 0.000 0.986 219 R CA 0.228 56.000 56.100 -0.546 0.000 0.847 219 R CB 0.988 30.656 30.300 -1.053 0.000 1.111 219 R HN 0.817 nan 8.270 nan 0.000 0.452 220 D N 1.398 121.716 120.400 -0.136 0.000 3.077 220 D HA -0.209 4.429 4.640 -0.003 0.000 0.217 220 D C 0.725 177.016 176.300 -0.015 0.000 1.162 220 D CA 2.616 56.584 54.000 -0.054 0.000 0.943 220 D CB -0.968 39.796 40.800 -0.060 0.000 1.122 220 D HN 1.027 nan 8.370 nan 0.000 0.413 221 G N -1.037 107.766 108.800 0.004 0.000 3.532 221 G HA2 -0.183 3.775 3.960 -0.003 0.000 0.196 221 G HA3 -0.183 3.775 3.960 -0.003 0.000 0.196 221 G C -0.412 174.502 174.900 0.022 0.000 2.074 221 G CA -0.093 45.020 45.100 0.023 0.000 1.323 221 G HN 0.395 nan 8.290 nan 0.000 0.439 222 E N 3.092 123.294 120.200 0.004 0.000 2.217 222 E HA 0.394 4.743 4.350 -0.003 0.000 0.279 222 E C -0.530 176.082 176.600 0.019 0.000 1.068 222 E CA -0.093 56.311 56.400 0.007 0.000 0.882 222 E CB 0.757 30.457 29.700 -0.000 0.000 1.039 222 E HN 0.540 nan 8.360 nan 0.000 0.418 223 D N 2.932 123.354 120.400 0.036 0.000 2.360 223 D HA 0.019 4.657 4.640 -0.003 0.000 0.242 223 D C -0.203 176.140 176.300 0.072 0.000 1.184 223 D CA -0.292 53.749 54.000 0.069 0.000 0.930 223 D CB 0.632 41.473 40.800 0.068 0.000 1.161 223 D HN 0.279 nan 8.370 nan 0.000 0.447 224 Q N -1.115 118.754 119.800 0.114 0.000 2.304 224 Q HA 0.454 4.793 4.340 -0.003 0.000 0.270 224 Q C -1.099 174.976 176.000 0.124 0.000 1.035 224 Q CA -0.577 55.296 55.803 0.117 0.000 0.781 224 Q CB 1.452 30.281 28.738 0.152 0.000 1.261 224 Q HN 0.542 nan 8.270 nan 0.000 0.444 225 T N 1.888 116.494 114.554 0.086 0.000 3.442 225 T HA 0.117 4.465 4.350 -0.003 0.000 0.295 225 T C 0.482 175.216 174.700 0.057 0.000 1.007 225 T CA -0.296 61.849 62.100 0.075 0.000 0.962 225 T CB 0.475 69.376 68.868 0.055 0.000 1.187 225 T HN 0.576 nan 8.240 nan 0.000 0.490 226 Q N 0.890 120.725 119.800 0.059 0.000 2.390 226 Q HA 0.066 4.405 4.340 -0.003 0.000 0.216 226 Q C 0.441 176.463 176.000 0.037 0.000 0.916 226 Q CA 0.844 56.673 55.803 0.043 0.000 0.911 226 Q CB 0.450 29.214 28.738 0.043 0.000 1.035 226 Q HN 0.285 nan 8.270 nan 0.000 0.541 227 D N -0.242 120.183 120.400 0.042 0.000 2.433 227 D HA 0.079 4.717 4.640 -0.003 0.000 0.211 227 D C -0.609 175.700 176.300 0.016 0.000 1.114 227 D CA 0.164 54.174 54.000 0.018 0.000 0.837 227 D CB 0.898 41.700 40.800 0.002 0.000 0.984 227 D HN -0.012 nan 8.370 nan 0.000 0.505 228 T N 1.150 115.734 114.554 0.051 0.000 2.834 228 T HA 0.117 4.465 4.350 -0.003 0.000 0.298 228 T C 0.056 174.804 174.700 0.080 0.000 0.966 228 T CA -0.002 62.150 62.100 0.088 0.000 1.141 228 T CB 1.034 69.992 68.868 0.151 0.000 0.905 228 T HN 0.025 nan 8.240 nan 0.000 0.535 229 E N 3.881 124.143 120.200 0.103 0.000 2.129 229 E HA 0.430 4.778 4.350 -0.003 0.000 0.268 229 E C -1.102 175.550 176.600 0.087 0.000 0.900 229 E CA -0.603 55.853 56.400 0.093 0.000 0.755 229 E CB 0.631 30.414 29.700 0.139 0.000 1.117 229 E HN 0.512 nan 8.360 nan 0.000 0.410 230 L N 4.858 126.065 121.223 -0.026 0.000 2.317 230 L HA 0.458 4.796 4.340 -0.003 0.000 0.281 230 L C -0.104 176.563 176.870 -0.338 0.000 1.024 230 L CA -1.052 53.706 54.840 -0.137 0.000 0.810 230 L CB 1.656 43.670 42.059 -0.074 0.000 1.240 230 L HN 0.422 nan 8.230 nan 0.000 0.427 231 V N -0.652 118.880 119.914 -0.638 0.000 2.973 231 V HA 0.438 4.556 4.120 -0.003 0.000 0.314 231 V C 0.102 175.980 176.094 -0.360 0.000 1.066 231 V CA -0.995 60.937 62.300 -0.614 0.000 1.021 231 V CB 1.271 32.495 31.823 -1.000 0.000 1.076 231 V HN 0.712 nan 8.190 nan 0.000 0.462 232 E N 0.784 120.838 120.200 -0.244 0.000 2.398 232 E HA 0.196 4.544 4.350 -0.003 0.000 0.263 232 E C -0.152 176.385 176.600 -0.105 0.000 1.046 232 E CA -0.105 56.211 56.400 -0.141 0.000 0.908 232 E CB 0.646 30.287 29.700 -0.098 0.000 0.963 232 E HN 0.845 nan 8.360 nan 0.000 0.431 233 T N 4.272 118.804 114.554 -0.038 0.000 2.817 233 T HA 0.079 4.428 4.350 -0.003 0.000 0.295 233 T C 0.120 174.876 174.700 0.093 0.000 0.958 233 T CA 0.153 62.285 62.100 0.053 0.000 1.157 233 T CB 0.016 68.915 68.868 0.052 0.000 0.898 233 T HN 0.380 nan 8.240 nan 0.000 0.536 234 R N 3.563 124.146 120.500 0.139 0.000 2.670 234 R HA 0.556 4.895 4.340 -0.003 0.000 0.289 234 R C -3.186 173.213 176.300 0.164 0.000 0.965 234 R CA -2.499 53.678 56.100 0.129 0.000 0.899 234 R CB 1.331 31.666 30.300 0.058 0.000 1.173 234 R HN 0.252 nan 8.270 nan 0.000 0.456 235 P HA 0.051 nan 4.420 nan 0.000 0.271 235 P C 0.014 177.205 177.300 -0.182 0.000 1.216 235 P CA -0.059 62.904 63.100 -0.229 0.000 0.776 235 P CB 1.484 33.053 31.700 -0.219 0.000 0.881 236 A N 3.077 125.743 122.820 -0.257 0.000 2.016 236 A HA 0.247 4.565 4.320 -0.003 0.000 0.217 236 A C 1.693 179.193 177.584 -0.141 0.000 1.162 236 A CA 1.460 53.407 52.037 -0.150 0.000 0.662 236 A CB -1.288 17.629 19.000 -0.139 0.000 0.812 236 A HN 0.706 nan 8.150 nan 0.000 0.450 237 G N -0.139 108.543 108.800 -0.197 0.000 2.176 237 G HA2 -0.257 3.702 3.960 -0.003 0.000 0.232 237 G HA3 -0.257 3.702 3.960 -0.003 0.000 0.232 237 G C 0.341 175.166 174.900 -0.125 0.000 0.986 237 G CA 0.810 45.824 45.100 -0.144 0.000 0.643 237 G HN 0.797 nan 8.290 nan 0.000 0.522 238 D N -0.107 120.211 120.400 -0.137 0.000 2.363 238 D HA 0.422 5.060 4.640 -0.003 0.000 0.214 238 D C 1.731 177.961 176.300 -0.117 0.000 1.093 238 D CA 0.629 54.566 54.000 -0.104 0.000 0.837 238 D CB -0.272 40.482 40.800 -0.078 0.000 0.948 238 D HN 1.560 nan 8.370 nan 0.000 0.507 239 G N 0.164 108.860 108.800 -0.173 0.000 2.213 239 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.226 239 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.226 239 G C 0.508 175.287 174.900 -0.201 0.000 0.992 239 G CA 0.329 45.329 45.100 -0.168 0.000 0.632 239 G HN 0.786 nan 8.290 nan 0.000 0.511 240 T N -1.279 113.130 114.554 -0.241 0.000 2.936 240 T HA 0.807 5.155 4.350 -0.003 0.000 0.282 240 T C -0.243 174.137 174.700 -0.532 0.000 1.003 240 T CA -0.767 61.218 62.100 -0.192 0.000 1.005 240 T CB 2.196 71.025 68.868 -0.066 0.000 1.097 240 T HN 0.399 nan 8.240 nan 0.000 0.532 241 F N -0.254 119.458 119.950 -0.395 0.000 2.598 241 F HA 0.627 5.152 4.527 -0.003 0.000 0.327 241 F C 0.334 175.561 175.800 -0.955 0.000 1.057 241 F CA -0.957 56.663 58.000 -0.635 0.000 0.957 241 F CB 2.449 41.032 39.000 -0.694 0.000 1.278 241 F HN 0.562 nan 8.300 nan 0.000 0.484 242 Q N 1.454 121.116 119.800 -0.229 0.000 2.389 242 Q HA 0.582 4.920 4.340 -0.003 0.000 0.277 242 Q C -1.402 174.776 176.000 0.297 0.000 1.082 242 Q CA -1.254 54.614 55.803 0.108 0.000 0.810 242 Q CB 3.773 32.617 28.738 0.175 0.000 1.374 242 Q HN 0.488 nan 8.270 nan 0.000 0.422 243 K N 1.921 122.572 120.400 0.419 0.000 2.562 243 K HA 0.444 4.762 4.320 -0.003 0.000 0.267 243 K C -1.924 174.769 176.600 0.156 0.000 0.938 243 K CA -0.541 55.864 56.287 0.197 0.000 0.840 243 K CB 2.003 34.628 32.500 0.207 0.000 1.390 243 K HN 0.781 nan 8.250 nan 0.000 0.428 244 W N 0.946 122.158 121.300 -0.147 0.000 3.029 244 W HA 0.829 5.488 4.660 -0.003 0.000 0.339 244 W C -1.855 174.559 176.519 -0.175 0.000 1.198 244 W CA -1.115 56.028 57.345 -0.336 0.000 1.148 244 W CB 1.437 30.293 29.460 -1.006 0.000 1.451 244 W HN 0.659 nan 8.180 nan 0.000 0.564 245 A N 1.237 124.310 122.820 0.422 0.000 2.398 245 A HA 0.840 5.158 4.320 -0.003 0.000 0.301 245 A C -1.444 176.559 177.584 0.697 0.000 1.041 245 A CA -0.544 51.801 52.037 0.513 0.000 0.711 245 A CB 1.290 20.515 19.000 0.376 0.000 1.240 245 A HN 1.262 nan 8.150 nan 0.000 0.420 246 A N 1.200 124.322 122.820 0.503 0.000 2.401 246 A HA 0.875 5.193 4.320 -0.003 0.000 0.310 246 A C -0.407 177.081 177.584 -0.160 0.000 1.075 246 A CA -0.230 51.884 52.037 0.128 0.000 0.746 246 A CB 1.421 20.475 19.000 0.091 0.000 1.277 246 A HN 2.179 nan 8.150 nan 0.000 0.425 247 V N -0.562 119.045 119.914 -0.511 0.000 2.962 247 V HA 0.783 4.901 4.120 -0.003 0.000 0.313 247 V C -0.419 175.453 176.094 -0.370 0.000 1.099 247 V CA -0.926 61.107 62.300 -0.445 0.000 0.971 247 V CB 1.319 32.785 31.823 -0.595 0.000 1.028 247 V HN 0.704 nan 8.190 nan 0.000 0.430 248 V N 3.174 122.945 119.914 -0.238 0.000 2.432 248 V HA 0.466 4.584 4.120 -0.003 0.000 0.271 248 V C 0.170 176.102 176.094 -0.269 0.000 1.046 248 V CA -0.326 61.848 62.300 -0.211 0.000 0.945 248 V CB 1.055 32.807 31.823 -0.118 0.000 0.992 248 V HN 0.746 nan 8.190 nan 0.000 0.471 249 V N 6.007 125.722 119.914 -0.332 0.000 2.435 249 V HA 0.361 4.479 4.120 -0.003 0.000 0.290 249 V C -2.397 173.560 176.094 -0.229 0.000 1.030 249 V CA -2.440 59.593 62.300 -0.445 0.000 0.881 249 V CB 1.546 33.017 31.823 -0.586 0.000 0.983 249 V HN 0.704 nan 8.190 nan 0.000 0.445 250 P HA 0.097 nan 4.420 nan 0.000 0.263 250 P C 0.271 177.541 177.300 -0.049 0.000 1.345 250 P CA 0.070 63.141 63.100 -0.049 0.000 1.119 250 P CB -0.236 31.472 31.700 0.015 0.000 1.363 251 S N 1.992 117.664 115.700 -0.047 0.000 2.558 251 S HA 0.365 4.833 4.470 -0.003 0.000 0.288 251 S C 1.487 176.080 174.600 -0.011 0.000 1.318 251 S CA 0.373 58.546 58.200 -0.045 0.000 1.056 251 S CB 0.255 63.438 63.200 -0.028 0.000 0.853 251 S HN 0.736 nan 8.310 nan 0.000 0.505 252 G N 1.653 110.449 108.800 -0.007 0.000 2.278 252 G HA2 -0.222 3.737 3.960 -0.003 0.000 0.210 252 G HA3 -0.222 3.737 3.960 -0.003 0.000 0.210 252 G C 0.429 175.351 174.900 0.037 0.000 1.000 252 G CA 0.183 45.293 45.100 0.017 0.000 0.635 252 G HN 0.687 nan 8.290 nan 0.000 0.495 253 Q N 0.540 120.361 119.800 0.034 0.000 2.189 253 Q HA 0.455 4.794 4.340 -0.003 0.000 0.221 253 Q C 1.413 177.487 176.000 0.123 0.000 0.848 253 Q CA 0.440 56.303 55.803 0.101 0.000 1.007 253 Q CB 0.268 29.102 28.738 0.158 0.000 1.116 253 Q HN 0.617 nan 8.270 nan 0.000 0.481 254 E N -0.818 119.410 120.200 0.046 0.000 2.511 254 E HA -0.098 4.250 4.350 -0.003 0.000 0.196 254 E C 1.057 177.781 176.600 0.207 0.000 1.066 254 E CA 0.281 56.724 56.400 0.072 0.000 0.871 254 E CB 0.179 29.875 29.700 -0.007 0.000 0.863 254 E HN 0.447 nan 8.360 nan 0.000 0.520 255 Q N 0.802 120.705 119.800 0.172 0.000 1.990 255 Q HA -0.062 4.276 4.340 -0.003 0.000 0.200 255 Q C 1.176 177.288 176.000 0.186 0.000 0.980 255 Q CA 1.174 57.068 55.803 0.151 0.000 0.832 255 Q CB -0.126 28.673 28.738 0.100 0.000 0.897 255 Q HN 0.275 nan 8.270 nan 0.000 0.427 256 R N -0.473 120.157 120.500 0.217 0.000 3.179 256 R HA 0.245 4.584 4.340 -0.003 0.000 0.317 256 R C -1.005 175.416 176.300 0.202 0.000 1.331 256 R CA -0.132 56.073 56.100 0.175 0.000 1.184 256 R CB 0.079 30.437 30.300 0.097 0.000 1.408 256 R HN 0.084 nan 8.270 nan 0.000 0.598 257 Y N 0.963 121.342 120.300 0.131 0.000 2.350 257 Y HA 0.291 4.839 4.550 -0.003 0.000 0.338 257 Y C 0.337 176.419 175.900 0.303 0.000 0.961 257 Y CA -0.687 57.530 58.100 0.195 0.000 1.100 257 Y CB 2.257 40.791 38.460 0.124 0.000 1.179 257 Y HN 0.177 nan 8.280 nan 0.000 0.454 258 T N -0.544 114.223 114.554 0.355 0.000 2.908 258 T HA 0.576 4.924 4.350 -0.003 0.000 0.290 258 T C -0.977 173.653 174.700 -0.116 0.000 1.034 258 T CA -0.823 61.357 62.100 0.134 0.000 1.010 258 T CB 1.516 70.349 68.868 -0.058 0.000 1.068 258 T HN 0.714 nan 8.240 nan 0.000 0.481 259 c N 3.459 121.778 118.600 -0.468 0.000 2.345 259 c HA 0.611 5.179 4.570 -0.003 0.000 0.323 259 c C -0.611 173.097 174.090 -0.636 0.000 1.276 259 c CA -0.478 55.330 56.329 -0.869 0.000 1.543 259 c CB -0.525 41.285 42.510 -1.167 0.000 2.211 259 c HN 1.007 nan 8.230 nan 0.000 0.493 260 H N 4.241 123.123 119.070 -0.314 0.000 2.476 260 H HA 0.478 5.032 4.556 -0.003 0.000 0.328 260 H C -0.605 174.618 175.328 -0.175 0.000 1.073 260 H CA -0.123 55.818 56.048 -0.179 0.000 1.229 260 H CB 1.773 31.463 29.762 -0.119 0.000 1.432 260 H HN 0.526 nan 8.280 nan 0.000 0.477 261 V N 4.659 124.567 119.914 -0.010 0.000 2.357 261 V HA 0.210 4.328 4.120 -0.003 0.000 0.284 261 V C -0.024 176.058 176.094 -0.019 0.000 1.018 261 V CA -0.710 61.562 62.300 -0.047 0.000 0.841 261 V CB 1.566 33.357 31.823 -0.052 0.000 0.991 261 V HN 0.690 nan 8.190 nan 0.000 0.437 262 Q N 4.297 124.075 119.800 -0.037 0.000 2.333 262 Q HA 0.541 4.879 4.340 -0.003 0.000 0.268 262 Q C -1.035 174.965 176.000 -0.001 0.000 1.007 262 Q CA -0.430 55.359 55.803 -0.023 0.000 0.810 262 Q CB 2.460 31.174 28.738 -0.040 0.000 1.264 262 Q HN 0.856 nan 8.270 nan 0.000 0.452 263 H N 1.321 120.326 119.070 -0.108 0.000 3.046 263 H HA 0.099 4.653 4.556 -0.003 0.000 0.361 263 H C -0.198 175.094 175.328 -0.060 0.000 1.235 263 H CA -0.274 55.702 56.048 -0.120 0.000 1.146 263 H CB 2.181 31.841 29.762 -0.170 0.000 1.859 263 H HN 0.795 nan 8.280 nan 0.000 0.548 264 E N 2.083 121.874 120.200 -0.683 0.000 2.204 264 E HA -0.064 4.284 4.350 -0.003 0.000 0.194 264 E C 1.434 177.873 176.600 -0.269 0.000 0.989 264 E CA 1.084 57.234 56.400 -0.416 0.000 0.824 264 E CB -0.164 29.313 29.700 -0.372 0.000 0.756 264 E HN 0.755 nan 8.360 nan 0.000 0.477 265 G N 0.302 108.927 108.800 -0.291 0.000 3.026 265 G HA2 0.078 4.036 3.960 -0.003 0.000 0.208 265 G HA3 0.078 4.036 3.960 -0.003 0.000 0.208 265 G C 0.347 175.328 174.900 0.134 0.000 1.169 265 G CA -0.275 44.868 45.100 0.072 0.000 0.788 265 G HN 0.038 nan 8.290 nan 0.000 0.533 266 L N 0.825 122.107 121.223 0.098 0.000 2.264 266 L HA 0.284 4.622 4.340 -0.003 0.000 0.289 266 L C -1.141 175.752 176.870 0.038 0.000 1.044 266 L CA -1.772 53.118 54.840 0.083 0.000 0.807 266 L CB 2.207 44.317 42.059 0.085 0.000 1.192 266 L HN -0.038 nan 8.230 nan 0.000 0.425 267 P HA -0.084 nan 4.420 nan 0.000 0.214 267 P C -0.434 176.877 177.300 0.018 0.000 1.163 267 P CA 1.290 64.405 63.100 0.025 0.000 0.883 267 P CB 0.258 31.975 31.700 0.029 0.000 0.788 268 K N -0.587 119.827 120.400 0.023 0.000 2.203 268 K HA 0.434 4.752 4.320 -0.003 0.000 0.251 268 K C -2.620 173.995 176.600 0.024 0.000 0.944 268 K CA -2.308 53.991 56.287 0.020 0.000 0.829 268 K CB 0.921 33.434 32.500 0.021 0.000 1.125 268 K HN -0.120 nan 8.250 nan 0.000 0.430 269 P HA 0.121 nan 4.420 nan 0.000 0.276 269 P C -0.707 176.620 177.300 0.044 0.000 1.230 269 P CA -0.199 62.918 63.100 0.028 0.000 0.776 269 P CB 0.494 32.205 31.700 0.018 0.000 0.888 270 L N 3.013 124.259 121.223 0.038 0.000 2.290 270 L HA 0.238 4.576 4.340 -0.003 0.000 0.284 270 L C 0.470 177.347 176.870 0.011 0.000 1.078 270 L CA 0.056 54.911 54.840 0.025 0.000 0.815 270 L CB 0.534 42.601 42.059 0.013 0.000 1.162 270 L HN 0.303 nan 8.230 nan 0.000 0.435 271 T N 5.508 120.061 114.554 -0.001 0.000 2.733 271 T HA 0.490 4.838 4.350 -0.003 0.000 0.294 271 T C -0.113 174.542 174.700 -0.075 0.000 0.956 271 T CA -0.231 61.824 62.100 -0.075 0.000 0.987 271 T CB 0.708 69.562 68.868 -0.023 0.000 0.920 271 T HN 0.317 nan 8.240 nan 0.000 0.470 272 L N 3.854 125.003 121.223 -0.124 0.000 2.372 272 L HA 0.552 4.890 4.340 -0.003 0.000 0.274 272 L C 0.115 176.995 176.870 0.017 0.000 0.988 272 L CA -0.679 54.137 54.840 -0.040 0.000 0.833 272 L CB 1.565 43.614 42.059 -0.016 0.000 1.236 272 L HN 0.385 nan 8.230 nan 0.000 0.410 273 R N 3.223 123.768 120.500 0.075 0.000 2.732 273 R HA 0.248 4.586 4.340 -0.003 0.000 0.278 273 R C -0.965 175.468 176.300 0.221 0.000 0.976 273 R CA -0.658 55.535 56.100 0.155 0.000 0.963 273 R CB 1.786 32.141 30.300 0.091 0.000 1.150 273 R HN 0.660 nan 8.270 nan 0.000 0.478 274 W N 5.762 127.118 121.300 0.093 0.000 2.585 274 W HA 0.120 4.778 4.660 -0.003 0.000 0.337 274 W C -1.001 175.519 176.519 0.002 0.000 1.226 274 W CA 0.067 57.441 57.345 0.049 0.000 1.463 274 W CB 0.404 29.883 29.460 0.031 0.000 1.458 274 W HN 0.669 nan 8.180 nan 0.000 0.458 275 E N 0.000 119.898 120.200 -0.504 0.000 2.725 275 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 275 E CA 0.000 56.023 56.400 -0.628 0.000 0.976 275 E CB 0.000 29.515 29.700 -0.308 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440