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 1w3o_1_A DATA FIRST_RESID -20 DATA SEQUENCE SYYHHHHHHL XXXXXXXXXX XXSDFYDPRE RDPSVSRRPQ NRQSDEWIRE DATA SEQUENCE LLLRGTIARV ATLWQGEDGA AFPFITPLAY AYRPEQGDLV YHTNVVGRLR DATA SEQUENCE ANAGQGHPAT LEVSEIGQFL PSNSPLELSV QYRSVMVFGT ARVLAGEDAR DATA SEQUENCE AALTTLSERV FPGLKVGETT RPISEDDLKR TSVYSLSIDR WSGKENWAEQ DATA SEQUENCE AIQEEDWPAL GPEWLG 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 -20 S HA 0.000 nan 4.470 nan 0.000 0.327 -20 S C 0.000 174.766 174.600 0.276 0.000 1.055 -20 S CA 0.000 58.322 58.200 0.203 0.000 1.107 -20 S CB 0.000 63.335 63.200 0.226 0.000 0.593 -19 Y N 1.911 122.333 120.300 0.204 0.000 2.114 -19 Y HA -0.211 4.354 4.550 0.025 0.000 0.282 -19 Y C 1.994 178.098 175.900 0.340 0.000 1.165 -19 Y CA 2.444 60.691 58.100 0.244 0.000 1.148 -19 Y CB -0.591 37.969 38.460 0.167 0.000 0.972 -19 Y HN 0.875 nan 8.280 nan 0.000 0.504 -18 Y N -0.223 120.148 120.300 0.117 0.000 2.145 -18 Y HA -0.280 4.285 4.550 0.025 0.000 0.286 -18 Y C 2.803 178.745 175.900 0.071 0.000 1.145 -18 Y CA 2.350 60.492 58.100 0.070 0.000 1.148 -18 Y CB -0.879 37.684 38.460 0.170 0.000 0.981 -18 Y HN 0.419 nan 8.280 nan 0.000 0.507 -17 H N -1.726 117.443 119.070 0.165 0.000 2.353 -17 H HA -0.190 4.381 4.556 0.025 0.000 0.300 -17 H C 2.292 177.672 175.328 0.086 0.000 1.090 -17 H CA 2.179 58.296 56.048 0.116 0.000 1.327 -17 H CB -0.385 29.470 29.762 0.155 0.000 1.383 -17 H HN 0.550 nan 8.280 nan 0.000 0.508 -16 H N -1.170 117.998 119.070 0.162 0.000 2.321 -16 H HA -0.178 4.393 4.556 0.025 0.000 0.300 -16 H C 2.329 177.696 175.328 0.066 0.000 1.087 -16 H CA 2.237 58.368 56.048 0.138 0.000 1.319 -16 H CB -0.458 29.358 29.762 0.091 0.000 1.379 -16 H HN 0.489 nan 8.280 nan 0.000 0.501 -15 H N -0.575 118.225 119.070 -0.451 0.000 2.357 -15 H HA -0.132 4.439 4.556 0.025 0.000 0.301 -15 H C 2.401 177.526 175.328 -0.340 0.000 1.082 -15 H CA 2.038 57.762 56.048 -0.539 0.000 1.342 -15 H CB -0.594 28.673 29.762 -0.825 0.000 1.389 -15 H HN 0.544 nan 8.280 nan 0.000 0.511 -14 H N -0.580 118.172 119.070 -0.531 0.000 2.387 -14 H HA -0.150 4.421 4.556 0.025 0.000 0.299 -14 H C 2.248 177.366 175.328 -0.350 0.000 1.090 -14 H CA 1.673 57.421 56.048 -0.500 0.000 1.332 -14 H CB -0.196 29.276 29.762 -0.484 0.000 1.386 -14 H HN 0.592 nan 8.280 nan 0.000 0.516 -13 H N -0.086 118.821 119.070 -0.272 0.000 2.357 -13 H HA -0.117 4.454 4.556 0.025 0.000 0.301 -13 H C 1.871 177.039 175.328 -0.267 0.000 1.082 -13 H CA 1.313 57.216 56.048 -0.242 0.000 1.342 -13 H CB -0.146 29.518 29.762 -0.163 0.000 1.389 -13 H HN 0.507 nan 8.280 nan 0.000 0.511 -12 H N 0.274 119.125 119.070 -0.365 0.000 2.389 -12 H HA 0.003 4.574 4.556 0.025 0.000 0.299 -12 H C 1.219 176.325 175.328 -0.371 0.000 1.081 -12 H CA 0.515 56.352 56.048 -0.352 0.000 1.345 -12 H CB 0.363 29.968 29.762 -0.262 0.000 1.393 -12 H HN 0.217 nan 8.280 nan 0.000 0.520 3 D N 1.967 122.450 120.400 0.138 0.000 3.111 3 D HA -0.213 4.442 4.640 0.025 0.000 0.190 3 D C 1.247 177.593 176.300 0.078 0.000 1.141 3 D CA 2.484 56.543 54.000 0.100 0.000 0.888 3 D CB -0.434 40.419 40.800 0.088 0.000 0.905 3 D HN 0.607 nan 8.370 nan 0.000 0.497 4 F N -0.272 119.617 119.950 -0.102 0.000 2.161 4 F HA -0.218 4.324 4.527 0.025 0.000 0.300 4 F C 1.798 177.341 175.800 -0.429 0.000 1.089 4 F CA 1.338 59.142 58.000 -0.327 0.000 1.282 4 F CB -0.342 38.341 39.000 -0.528 0.000 1.010 4 F HN 0.052 nan 8.300 nan 0.000 0.485 5 Y N -0.934 119.346 120.300 -0.033 0.000 2.449 5 Y HA 0.178 4.744 4.550 0.025 0.000 0.254 5 Y C 0.735 176.585 175.900 -0.083 0.000 1.140 5 Y CA -0.730 57.297 58.100 -0.121 0.000 1.272 5 Y CB -0.389 38.059 38.460 -0.020 0.000 1.114 5 Y HN -0.174 nan 8.280 nan 0.000 0.525 6 D N 0.977 121.414 120.400 0.061 0.000 2.383 6 D HA 0.182 4.837 4.640 0.025 0.000 0.248 6 D C -2.158 174.135 176.300 -0.011 0.000 1.170 6 D CA -1.576 52.447 54.000 0.038 0.000 0.977 6 D CB 0.141 40.972 40.800 0.053 0.000 1.120 6 D HN -0.077 nan 8.370 nan 0.000 0.481 7 P HA 0.104 nan 4.420 nan 0.000 0.264 7 P C -0.299 176.987 177.300 -0.024 0.000 1.183 7 P CA 0.318 63.408 63.100 -0.016 0.000 0.763 7 P CB 0.443 32.139 31.700 -0.006 0.000 0.807 8 R N 0.752 121.231 120.500 -0.034 0.000 2.781 8 R HA 0.542 4.897 4.340 0.025 0.000 0.269 8 R C -1.084 175.199 176.300 -0.028 0.000 1.025 8 R CA -1.002 55.078 56.100 -0.032 0.000 0.914 8 R CB 1.513 31.784 30.300 -0.050 0.000 1.236 8 R HN 0.232 nan 8.270 nan 0.000 0.465 9 E N 1.312 121.499 120.200 -0.022 0.000 2.214 9 E HA 0.331 4.696 4.350 0.025 0.000 0.274 9 E C -0.738 175.849 176.600 -0.022 0.000 0.977 9 E CA -0.926 55.463 56.400 -0.018 0.000 0.827 9 E CB 2.122 31.817 29.700 -0.010 0.000 1.130 9 E HN 0.543 nan 8.360 nan 0.000 0.394 10 R N 0.166 120.654 120.500 -0.021 0.000 2.574 10 R HA 0.273 4.628 4.340 0.025 0.000 0.288 10 R C -1.041 175.249 176.300 -0.016 0.000 1.004 10 R CA -0.809 55.278 56.100 -0.022 0.000 0.895 10 R CB 0.997 31.279 30.300 -0.030 0.000 1.191 10 R HN 0.192 nan 8.270 nan 0.000 0.444 11 D N 4.694 125.087 120.400 -0.013 0.000 2.339 11 D HA 0.144 4.799 4.640 0.025 0.000 0.256 11 D C -1.278 175.014 176.300 -0.012 0.000 1.214 11 D CA -2.169 51.826 54.000 -0.009 0.000 0.877 11 D CB 1.385 42.181 40.800 -0.006 0.000 1.111 11 D HN 0.491 nan 8.370 nan 0.000 0.478 12 P HA -0.113 nan 4.420 nan 0.000 0.225 12 P C 0.929 178.223 177.300 -0.010 0.000 1.148 12 P CA 0.584 63.678 63.100 -0.011 0.000 0.779 12 P CB 0.172 31.867 31.700 -0.008 0.000 0.780 13 S N -1.744 113.951 115.700 -0.008 0.000 2.558 13 S HA 0.076 4.561 4.470 0.025 0.000 0.217 13 S C 0.854 175.446 174.600 -0.012 0.000 0.975 13 S CA -0.309 57.886 58.200 -0.007 0.000 0.912 13 S CB -0.818 62.381 63.200 -0.002 0.000 0.776 13 S HN -0.113 nan 8.310 nan 0.000 0.526 14 V N 2.920 122.823 119.914 -0.017 0.000 2.686 14 V HA 0.300 4.435 4.120 0.025 0.000 0.295 14 V C 0.824 176.896 176.094 -0.038 0.000 1.055 14 V CA -0.358 61.925 62.300 -0.027 0.000 1.050 14 V CB 1.262 33.070 31.823 -0.025 0.000 0.984 14 V HN 0.569 nan 8.190 nan 0.000 0.482 15 S N 5.348 121.014 115.700 -0.057 0.000 2.593 15 S HA -0.002 4.483 4.470 0.025 0.000 0.300 15 S C 1.108 175.672 174.600 -0.060 0.000 1.267 15 S CA -0.003 58.154 58.200 -0.072 0.000 1.065 15 S CB 0.069 63.194 63.200 -0.125 0.000 0.807 15 S HN 0.668 nan 8.310 nan 0.000 0.499 16 R N 3.115 123.587 120.500 -0.046 0.000 2.334 16 R HA 0.134 4.489 4.340 0.025 0.000 0.216 16 R C 0.264 176.542 176.300 -0.036 0.000 0.905 16 R CA 0.044 56.123 56.100 -0.035 0.000 1.064 16 R CB -0.012 30.274 30.300 -0.023 0.000 1.046 16 R HN 0.644 nan 8.270 nan 0.000 0.508 17 R N 2.189 122.658 120.500 -0.052 0.000 2.537 17 R HA 0.112 4.467 4.340 0.025 0.000 0.280 17 R C -1.956 174.316 176.300 -0.047 0.000 1.058 17 R CA -1.143 54.927 56.100 -0.049 0.000 1.057 17 R CB -0.128 30.130 30.300 -0.070 0.000 0.973 17 R HN -0.015 nan 8.270 nan 0.000 0.438 18 P HA -0.000 nan 4.420 nan 0.000 0.274 18 P C -0.733 176.552 177.300 -0.026 0.000 1.256 18 P CA -0.324 62.764 63.100 -0.019 0.000 0.795 18 P CB 0.594 32.292 31.700 -0.004 0.000 1.038 19 Q N 0.096 119.886 119.800 -0.017 0.000 2.481 19 Q HA -0.247 4.109 4.340 0.025 0.000 0.272 19 Q C -0.078 175.908 176.000 -0.023 0.000 1.157 19 Q CA 0.486 56.283 55.803 -0.009 0.000 0.935 19 Q CB -1.899 26.840 28.738 0.001 0.000 1.338 19 Q HN 0.521 nan 8.270 nan 0.000 0.494 20 N N -1.412 117.256 118.700 -0.054 0.000 2.828 20 N HA -0.167 4.588 4.740 0.025 0.000 0.248 20 N C -0.355 175.048 175.510 -0.178 0.000 1.044 20 N CA 1.290 54.277 53.050 -0.105 0.000 0.851 20 N CB -0.439 38.006 38.487 -0.070 0.000 1.136 20 N HN 0.359 nan 8.380 nan 0.000 0.572 21 R N 1.257 121.672 120.500 -0.141 0.000 2.643 21 R HA 0.160 4.515 4.340 0.025 0.000 0.270 21 R C 0.952 177.082 176.300 -0.284 0.000 1.061 21 R CA 0.349 56.347 56.100 -0.171 0.000 1.107 21 R CB 0.538 30.789 30.300 -0.083 0.000 0.999 21 R HN 0.189 nan 8.270 nan 0.000 0.460 22 Q N 0.075 119.661 119.800 -0.355 0.000 2.445 22 Q HA 0.296 4.651 4.340 0.025 0.000 0.281 22 Q C -0.143 175.738 176.000 -0.197 0.000 1.101 22 Q CA -0.674 54.830 55.803 -0.499 0.000 0.833 22 Q CB 1.886 29.911 28.738 -1.189 0.000 1.416 22 Q HN 0.720 nan 8.270 nan 0.000 0.451 23 S N -0.477 115.155 115.700 -0.113 0.000 2.617 23 S HA 0.153 4.638 4.470 0.025 0.000 0.269 23 S C 0.418 175.090 174.600 0.120 0.000 1.292 23 S CA -0.387 57.835 58.200 0.037 0.000 1.010 23 S CB 0.651 63.887 63.200 0.060 0.000 0.944 23 S HN 0.437 nan 8.310 nan 0.000 0.536 24 D N 0.804 121.317 120.400 0.189 0.000 2.144 24 D HA -0.119 4.536 4.640 0.025 0.000 0.199 24 D C 1.593 178.034 176.300 0.234 0.000 0.984 24 D CA 1.374 55.564 54.000 0.317 0.000 0.834 24 D CB -0.165 40.931 40.800 0.492 0.000 0.955 24 D HN 0.760 nan 8.370 nan 0.000 0.465 25 E N 0.202 120.521 120.200 0.199 0.000 2.150 25 E HA -0.150 4.215 4.350 0.025 0.000 0.193 25 E C 1.787 178.459 176.600 0.120 0.000 0.985 25 E CA 0.738 57.234 56.400 0.159 0.000 0.814 25 E CB -0.344 29.435 29.700 0.133 0.000 0.752 25 E HN 0.431 nan 8.360 nan 0.000 0.466 26 W N 0.092 121.342 121.300 -0.083 0.000 2.418 26 W HA -0.016 4.657 4.660 0.022 0.000 0.292 26 W C 1.618 178.007 176.519 -0.217 0.000 1.213 26 W CA 1.194 58.461 57.345 -0.129 0.000 1.283 26 W CB -0.071 29.313 29.460 -0.127 0.000 1.119 26 W HN 0.026 nan 8.180 nan 0.000 0.542 27 I N 0.591 121.165 120.570 0.007 0.000 2.202 27 I HA -0.301 3.884 4.170 0.025 0.000 0.242 27 I C 2.749 178.513 176.117 -0.588 0.000 1.091 27 I CA 1.711 62.747 61.300 -0.440 0.000 1.368 27 I CB -0.778 36.636 38.000 -0.978 0.000 1.058 27 I HN -0.032 nan 8.210 nan 0.000 0.410 28 R N 1.458 121.729 120.500 -0.382 0.000 2.096 28 R HA -0.240 4.115 4.340 0.025 0.000 0.240 28 R C 2.040 178.314 176.300 -0.042 0.000 1.139 28 R CA 2.099 58.176 56.100 -0.038 0.000 0.952 28 R CB -0.225 30.224 30.300 0.248 0.000 0.854 28 R HN 0.423 nan 8.270 nan 0.000 0.436 29 E N 0.412 120.523 120.200 -0.148 0.000 2.106 29 E HA -0.185 4.180 4.350 0.025 0.000 0.192 29 E C 2.080 178.511 176.600 -0.281 0.000 0.984 29 E CA 1.144 57.438 56.400 -0.178 0.000 0.806 29 E CB -0.117 29.451 29.700 -0.221 0.000 0.750 29 E HN 0.357 nan 8.360 nan 0.000 0.458 30 L N 0.803 121.737 121.223 -0.481 0.000 2.056 30 L HA -0.137 4.218 4.340 0.025 0.000 0.207 30 L C 2.138 178.859 176.870 -0.247 0.000 1.078 30 L CA 1.042 55.577 54.840 -0.510 0.000 0.749 30 L CB -0.015 41.562 42.059 -0.802 0.000 0.901 30 L HN 0.125 nan 8.230 nan 0.000 0.433 31 L N -0.637 120.460 121.223 -0.211 0.000 2.083 31 L HA -0.231 4.124 4.340 0.025 0.000 0.209 31 L C 2.446 179.437 176.870 0.202 0.000 1.083 31 L CA 1.123 55.950 54.840 -0.022 0.000 0.752 31 L CB -0.434 41.451 42.059 -0.290 0.000 0.899 31 L HN 0.352 nan 8.230 nan 0.000 0.433 32 L N -0.204 121.115 121.223 0.159 0.000 2.156 32 L HA -0.144 4.211 4.340 0.025 0.000 0.208 32 L C 2.700 179.581 176.870 0.019 0.000 1.095 32 L CA 1.015 55.940 54.840 0.140 0.000 0.770 32 L CB -0.376 41.746 42.059 0.104 0.000 0.914 32 L HN 0.378 nan 8.230 nan 0.000 0.439 33 R N 0.279 120.758 120.500 -0.035 0.000 2.280 33 R HA 0.140 4.495 4.340 0.025 0.000 0.195 33 R C 0.975 177.240 176.300 -0.059 0.000 0.935 33 R CA 0.388 56.446 56.100 -0.069 0.000 1.033 33 R CB -0.208 30.027 30.300 -0.109 0.000 0.964 33 R HN 0.124 nan 8.270 nan 0.000 0.489 34 G N 0.228 109.028 108.800 0.000 0.000 2.539 34 G HA2 0.266 4.241 3.960 0.025 0.000 0.258 34 G HA3 0.266 4.241 3.960 0.025 0.000 0.258 34 G C 0.359 175.213 174.900 -0.076 0.000 1.202 34 G CA 0.088 45.227 45.100 0.065 0.000 0.851 34 G HN 0.270 nan 8.290 nan 0.000 0.556 35 T N -2.501 112.032 114.554 -0.036 0.000 3.009 35 T HA 0.328 4.693 4.350 0.025 0.000 0.267 35 T C 0.438 175.151 174.700 0.022 0.000 0.942 35 T CA -0.111 61.868 62.100 -0.201 0.000 0.883 35 T CB 0.322 69.090 68.868 -0.166 0.000 1.192 35 T HN 0.240 nan 8.240 nan 0.000 0.524 36 I N 2.170 122.888 120.570 0.247 0.000 2.465 36 I HA 0.808 4.993 4.170 0.025 0.000 0.291 36 I C -0.138 176.129 176.117 0.250 0.000 1.014 36 I CA -1.052 60.388 61.300 0.233 0.000 1.093 36 I CB 1.358 39.409 38.000 0.085 0.000 1.267 36 I HN 0.361 nan 8.210 nan 0.000 0.431 37 A N 6.614 129.510 122.820 0.127 0.000 2.435 37 A HA 0.904 5.239 4.320 0.025 0.000 0.296 37 A C -0.657 176.851 177.584 -0.127 0.000 1.147 37 A CA -0.740 51.209 52.037 -0.147 0.000 0.775 37 A CB 1.653 20.372 19.000 -0.469 0.000 1.340 37 A HN 0.671 nan 8.150 nan 0.000 0.427 38 R N -0.553 119.850 120.500 -0.163 0.000 2.494 38 R HA 0.625 4.980 4.340 0.025 0.000 0.305 38 R C -1.443 174.746 176.300 -0.185 0.000 0.959 38 R CA -0.320 55.696 56.100 -0.140 0.000 0.864 38 R CB 2.067 32.312 30.300 -0.090 0.000 1.159 38 R HN 0.439 nan 8.270 nan 0.000 0.446 39 V N 2.114 121.911 119.914 -0.194 0.000 2.495 39 V HA 0.724 4.859 4.120 0.025 0.000 0.298 39 V C -0.505 175.538 176.094 -0.085 0.000 1.031 39 V CA -0.881 61.294 62.300 -0.208 0.000 0.871 39 V CB 1.839 33.417 31.823 -0.408 0.000 0.988 39 V HN 0.888 nan 8.190 nan 0.000 0.432 40 A N 3.569 126.364 122.820 -0.042 0.000 2.287 40 A HA 0.889 5.224 4.320 0.025 0.000 0.317 40 A C 0.059 177.649 177.584 0.011 0.000 1.220 40 A CA -0.326 51.722 52.037 0.018 0.000 0.835 40 A CB 1.112 20.131 19.000 0.030 0.000 1.180 40 A HN 0.973 nan 8.150 nan 0.000 0.500 41 T N 0.145 114.701 114.554 0.003 0.000 2.896 41 T HA 0.724 5.089 4.350 0.025 0.000 0.297 41 T C -0.614 173.924 174.700 -0.269 0.000 1.108 41 T CA -0.738 61.280 62.100 -0.137 0.000 1.004 41 T CB 0.939 69.660 68.868 -0.245 0.000 1.159 41 T HN 0.449 nan 8.240 nan 0.000 0.499 42 L N 1.218 122.155 121.223 -0.476 0.000 2.309 42 L HA 0.689 5.044 4.340 0.025 0.000 0.282 42 L C -1.068 175.270 176.870 -0.887 0.000 1.036 42 L CA -0.838 53.715 54.840 -0.477 0.000 0.806 42 L CB 1.157 43.062 42.059 -0.257 0.000 1.220 42 L HN 0.684 nan 8.230 nan 0.000 0.429 43 W N 0.925 121.884 121.300 -0.569 0.000 2.936 43 W HA 0.441 5.113 4.660 0.020 0.000 0.338 43 W C -0.252 176.159 176.519 -0.180 0.000 1.121 43 W CA -0.485 56.545 57.345 -0.524 0.000 1.209 43 W CB 1.664 30.531 29.460 -0.989 0.000 1.420 43 W HN 0.368 nan 8.180 nan 0.000 0.516 44 Q N 1.569 121.486 119.800 0.195 0.000 2.286 44 Q HA 0.544 4.899 4.340 0.025 0.000 0.257 44 Q C 0.320 176.549 176.000 0.382 0.000 0.941 44 Q CA 0.042 55.981 55.803 0.227 0.000 0.912 44 Q CB 0.848 29.665 28.738 0.132 0.000 1.192 44 Q HN 0.699 nan 8.270 nan 0.000 0.410 45 G N 1.785 110.819 108.800 0.390 0.000 2.613 45 G HA2 0.055 4.030 3.960 0.025 0.000 0.303 45 G HA3 0.055 4.030 3.960 0.025 0.000 0.303 45 G C 0.069 175.027 174.900 0.097 0.000 1.312 45 G CA -0.340 44.916 45.100 0.260 0.000 1.036 45 G HN 0.890 nan 8.290 nan 0.000 0.513 46 E N -0.581 119.624 120.200 0.009 0.000 2.150 46 E HA -0.160 4.205 4.350 0.025 0.000 0.193 46 E C 1.331 177.934 176.600 0.005 0.000 0.985 46 E CA 1.458 57.864 56.400 0.010 0.000 0.814 46 E CB 0.054 29.741 29.700 -0.021 0.000 0.752 46 E HN 0.513 nan 8.360 nan 0.000 0.466 47 D N -1.174 119.219 120.400 -0.013 0.000 2.328 47 D HA 0.031 4.686 4.640 0.025 0.000 0.226 47 D C 1.260 177.571 176.300 0.018 0.000 1.066 47 D CA 0.803 54.801 54.000 -0.004 0.000 0.861 47 D CB 0.235 41.023 40.800 -0.022 0.000 0.912 47 D HN 0.346 nan 8.370 nan 0.000 0.521 48 G N -0.218 108.606 108.800 0.040 0.000 2.253 48 G HA2 -0.233 3.742 3.960 0.025 0.000 0.251 48 G HA3 -0.233 3.742 3.960 0.025 0.000 0.251 48 G C 0.533 175.472 174.900 0.065 0.000 0.998 48 G CA 0.255 45.386 45.100 0.051 0.000 0.621 48 G HN 0.882 nan 8.290 nan 0.000 0.524 49 A N 0.485 123.346 122.820 0.068 0.000 2.354 49 A HA 0.868 5.203 4.320 0.025 0.000 0.269 49 A C 0.856 178.540 177.584 0.166 0.000 1.109 49 A CA 0.953 53.041 52.037 0.084 0.000 0.800 49 A CB 0.687 19.723 19.000 0.060 0.000 1.045 49 A HN 2.085 nan 8.150 nan 0.000 0.489 50 A N 1.566 124.472 122.820 0.143 0.000 2.462 50 A HA 0.575 4.910 4.320 0.025 0.000 0.243 50 A C -0.151 177.616 177.584 0.305 0.000 1.076 50 A CA 0.233 52.374 52.037 0.172 0.000 0.773 50 A CB -0.493 18.541 19.000 0.056 0.000 1.010 50 A HN 1.701 nan 8.150 nan 0.000 0.493 51 F N 0.922 120.908 119.950 0.061 0.000 2.631 51 F HA 0.824 5.353 4.527 0.003 0.000 0.308 51 F C -3.052 172.828 175.800 0.133 0.000 1.097 51 F CA -2.642 55.417 58.000 0.098 0.000 0.952 51 F CB 2.150 41.228 39.000 0.129 0.000 1.307 51 F HN 0.356 nan 8.300 nan 0.000 0.450 52 P HA 0.319 nan 4.420 nan 0.000 0.292 52 P C -1.316 176.104 177.300 0.199 0.000 1.283 52 P CA -0.134 62.988 63.100 0.036 0.000 0.835 52 P CB 1.507 33.263 31.700 0.094 0.000 1.017 53 F N 1.766 121.687 119.950 -0.048 0.000 2.378 53 F HA 0.475 5.025 4.527 0.039 0.000 0.325 53 F C 0.935 176.724 175.800 -0.019 0.000 1.097 53 F CA -1.450 56.520 58.000 -0.051 0.000 1.079 53 F CB 0.553 39.508 39.000 -0.073 0.000 1.240 53 F HN 0.103 nan 8.300 nan 0.000 0.519 54 I N 1.315 121.965 120.570 0.133 0.000 2.447 54 I HA 0.284 4.469 4.170 0.025 0.000 0.287 54 I C -0.685 175.435 176.117 0.003 0.000 1.023 54 I CA -0.260 61.069 61.300 0.049 0.000 1.083 54 I CB 2.017 40.030 38.000 0.021 0.000 1.245 54 I HN 0.364 nan 8.210 nan 0.000 0.434 55 T N 7.149 121.694 114.554 -0.016 0.000 2.809 55 T HA 0.433 4.798 4.350 0.025 0.000 0.284 55 T C -2.643 172.016 174.700 -0.069 0.000 0.992 55 T CA -1.359 60.716 62.100 -0.041 0.000 0.957 55 T CB 1.822 70.676 68.868 -0.024 0.000 0.942 55 T HN 0.278 nan 8.240 nan 0.000 0.439 56 P HA 0.607 nan 4.420 nan 0.000 0.284 56 P C -1.371 175.904 177.300 -0.042 0.000 1.253 56 P CA -0.695 62.377 63.100 -0.048 0.000 0.800 56 P CB 0.858 32.542 31.700 -0.027 0.000 0.961 57 L N -0.768 120.436 121.223 -0.030 0.000 2.775 57 L HA 0.837 5.192 4.340 0.025 0.000 0.263 57 L C -0.776 176.136 176.870 0.071 0.000 1.017 57 L CA -1.790 53.044 54.840 -0.009 0.000 0.891 57 L CB 0.209 42.238 42.059 -0.050 0.000 1.482 57 L HN 0.332 nan 8.230 nan 0.000 0.410 58 A N 0.379 123.249 122.820 0.084 0.000 2.371 58 A HA 0.719 5.054 4.320 0.025 0.000 0.257 58 A C -0.840 176.893 177.584 0.249 0.000 1.089 58 A CA 0.283 52.398 52.037 0.129 0.000 0.794 58 A CB 0.002 19.059 19.000 0.095 0.000 1.029 58 A HN 1.434 nan 8.150 nan 0.000 0.488 59 Y N -1.602 118.760 120.300 0.104 0.000 2.625 59 Y HA 0.766 5.334 4.550 0.030 0.000 0.338 59 Y C -0.527 175.460 175.900 0.145 0.000 1.123 59 Y CA -0.856 57.345 58.100 0.169 0.000 1.046 59 Y CB 1.129 39.676 38.460 0.147 0.000 1.299 59 Y HN 1.031 nan 8.280 nan 0.000 0.464 60 A N 1.872 124.707 122.820 0.025 0.000 2.422 60 A HA 0.550 4.885 4.320 0.025 0.000 0.302 60 A C -2.476 175.299 177.584 0.318 0.000 1.041 60 A CA -0.680 51.330 52.037 -0.044 0.000 0.708 60 A CB 1.026 20.023 19.000 -0.006 0.000 1.257 60 A HN 0.804 nan 8.150 nan 0.000 0.414 61 Y N 2.431 122.838 120.300 0.179 0.000 2.336 61 Y HA 0.483 5.049 4.550 0.027 0.000 0.335 61 Y C 0.237 176.211 175.900 0.125 0.000 1.046 61 Y CA -0.760 57.474 58.100 0.223 0.000 1.198 61 Y CB 0.665 39.276 38.460 0.252 0.000 1.182 61 Y HN 0.601 nan 8.280 nan 0.000 0.502 62 R N 8.518 128.992 120.500 -0.044 0.000 2.332 62 R HA 0.224 4.579 4.340 0.025 0.000 0.306 62 R C -2.098 173.969 176.300 -0.387 0.000 1.117 62 R CA -1.679 54.303 56.100 -0.197 0.000 1.108 62 R CB 0.897 31.181 30.300 -0.028 0.000 1.126 62 R HN 0.479 nan 8.270 nan 0.000 0.548 63 P HA -0.182 nan 4.420 nan 0.000 0.218 63 P C 1.017 178.216 177.300 -0.168 0.000 1.149 63 P CA 1.072 63.823 63.100 -0.581 0.000 0.817 63 P CB 0.422 31.819 31.700 -0.505 0.000 0.785 64 E N 0.181 120.300 120.200 -0.136 0.000 2.047 64 E HA -0.222 4.143 4.350 0.025 0.000 0.191 64 E C 1.986 178.564 176.600 -0.035 0.000 0.987 64 E CA 1.080 57.442 56.400 -0.062 0.000 0.799 64 E CB -0.271 29.397 29.700 -0.054 0.000 0.752 64 E HN 0.082 nan 8.360 nan 0.000 0.449 65 Q N -0.568 119.211 119.800 -0.034 0.000 2.291 65 Q HA 0.019 4.374 4.340 0.025 0.000 0.206 65 Q C 1.140 177.151 176.000 0.017 0.000 0.976 65 Q CA 1.094 56.893 55.803 -0.006 0.000 0.875 65 Q CB 0.087 28.825 28.738 0.001 0.000 0.927 65 Q HN 0.487 nan 8.270 nan 0.000 0.450 66 G N 1.412 110.234 108.800 0.037 0.000 2.225 66 G HA2 -0.239 3.736 3.960 0.025 0.000 0.264 66 G HA3 -0.239 3.736 3.960 0.025 0.000 0.264 66 G C -0.680 174.307 174.900 0.144 0.000 1.060 66 G CA 0.402 45.558 45.100 0.092 0.000 0.833 66 G HN 0.488 nan 8.290 nan 0.000 0.498 67 D N -1.345 119.170 120.400 0.192 0.000 2.610 67 D HA 0.729 5.384 4.640 0.025 0.000 0.271 67 D C -0.374 176.123 176.300 0.329 0.000 1.174 67 D CA -1.088 53.037 54.000 0.208 0.000 0.949 67 D CB 0.838 41.708 40.800 0.117 0.000 1.430 67 D HN 0.257 nan 8.370 nan 0.000 0.467 68 L N -0.083 121.321 121.223 0.302 0.000 2.365 68 L HA 0.689 5.044 4.340 0.025 0.000 0.273 68 L C -0.201 176.853 176.870 0.307 0.000 1.000 68 L CA -1.172 53.897 54.840 0.381 0.000 0.819 68 L CB 2.049 44.339 42.059 0.385 0.000 1.284 68 L HN 0.507 nan 8.230 nan 0.000 0.418 69 V N 0.063 120.160 119.914 0.306 0.000 2.667 69 V HA 0.839 4.975 4.120 0.025 0.000 0.308 69 V C -1.016 175.286 176.094 0.347 0.000 1.048 69 V CA -0.627 61.786 62.300 0.188 0.000 0.928 69 V CB 1.486 33.378 31.823 0.114 0.000 1.004 69 V HN 0.759 nan 8.190 nan 0.000 0.444 70 Y N 0.965 121.429 120.300 0.273 0.000 2.713 70 Y HA 0.867 5.431 4.550 0.023 0.000 0.335 70 Y C -0.857 175.265 175.900 0.371 0.000 1.222 70 Y CA -1.154 57.118 58.100 0.287 0.000 1.061 70 Y CB 1.088 39.690 38.460 0.236 0.000 1.314 70 Y HN 1.118 nan 8.280 nan 0.000 0.453 71 H N -1.198 118.144 119.070 0.453 0.000 2.806 71 H HA 0.833 5.405 4.556 0.026 0.000 0.367 71 H C -1.388 174.189 175.328 0.415 0.000 1.136 71 H CA -0.632 55.641 56.048 0.375 0.000 1.178 71 H CB 2.474 32.350 29.762 0.189 0.000 1.718 71 H HN 1.003 nan 8.280 nan 0.000 0.540 72 T N 1.866 116.690 114.554 0.451 0.000 2.977 72 T HA 0.217 4.582 4.350 0.025 0.000 0.345 72 T C -0.832 174.083 174.700 0.359 0.000 1.562 72 T CA -0.851 61.427 62.100 0.297 0.000 1.090 72 T CB 1.013 70.013 68.868 0.221 0.000 1.383 72 T HN 0.745 nan 8.240 nan 0.000 0.484 73 N N 1.710 120.551 118.700 0.235 0.000 2.235 73 N HA 0.232 4.987 4.740 0.025 0.000 0.209 73 N C -0.018 175.581 175.510 0.148 0.000 1.122 73 N CA -0.017 53.154 53.050 0.203 0.000 0.845 73 N CB 0.565 39.143 38.487 0.152 0.000 1.004 73 N HN 0.417 nan 8.380 nan 0.000 0.499 74 V N 1.665 121.661 119.914 0.136 0.000 2.521 74 V HA 0.210 4.345 4.120 0.025 0.000 0.286 74 V C 0.557 176.692 176.094 0.069 0.000 1.034 74 V CA -0.269 62.071 62.300 0.068 0.000 1.045 74 V CB 0.615 32.471 31.823 0.054 0.000 0.974 74 V HN 0.066 nan 8.190 nan 0.000 0.480 75 V N 2.580 122.449 119.914 -0.076 0.000 3.182 75 V HA 1.070 5.205 4.120 0.025 0.000 0.308 75 V C 0.152 175.816 176.094 -0.716 0.000 1.240 75 V CA 0.016 62.076 62.300 -0.400 0.000 1.063 75 V CB 1.606 33.365 31.823 -0.105 0.000 1.076 75 V HN 0.827 nan 8.190 nan 0.000 0.446 76 G N 0.183 107.892 108.800 -1.818 0.000 2.940 76 G HA2 0.518 4.493 3.960 0.025 0.000 0.164 76 G HA3 0.518 4.493 3.960 0.025 0.000 0.164 76 G C 0.138 174.857 174.900 -0.302 0.000 1.326 76 G CA 0.104 44.624 45.100 -0.966 0.000 1.020 76 G HN 0.934 nan 8.290 nan 0.000 0.586 77 R N -1.310 119.221 120.500 0.050 0.000 2.009 77 R HA 0.358 4.713 4.340 0.025 0.000 0.213 77 R C 0.541 177.030 176.300 0.315 0.000 1.297 77 R CA 0.523 56.723 56.100 0.167 0.000 1.008 77 R CB -0.966 29.427 30.300 0.155 0.000 0.852 77 R HN 0.312 nan 8.270 nan 0.000 0.475 78 L N 2.081 123.498 121.223 0.324 0.000 2.329 78 L HA 0.521 4.876 4.340 0.025 0.000 0.279 78 L C -0.084 176.867 176.870 0.134 0.000 1.014 78 L CA -1.010 53.966 54.840 0.227 0.000 0.814 78 L CB 1.954 44.077 42.059 0.106 0.000 1.257 78 L HN 0.255 nan 8.230 nan 0.000 0.424 79 R N 1.444 121.794 120.500 -0.251 0.000 2.594 79 R HA 0.367 4.722 4.340 0.025 0.000 0.272 79 R C 0.062 176.143 176.300 -0.365 0.000 1.074 79 R CA -0.386 55.263 56.100 -0.751 0.000 1.105 79 R CB 0.647 30.424 30.300 -0.871 0.000 1.008 79 R HN 0.724 nan 8.270 nan 0.000 0.472 80 A N 3.871 126.463 122.820 -0.380 0.000 3.015 80 A HA 0.137 4.472 4.320 0.025 0.000 0.293 80 A C -0.220 177.260 177.584 -0.172 0.000 1.572 80 A CA -0.262 51.660 52.037 -0.192 0.000 1.274 80 A CB -0.621 18.296 19.000 -0.137 0.000 1.156 80 A HN 0.830 nan 8.150 nan 0.000 0.562 81 N N 0.577 119.193 118.700 -0.140 0.000 2.827 81 N HA 0.340 5.095 4.740 0.025 0.000 0.248 81 N C -1.190 174.280 175.510 -0.067 0.000 1.074 81 N CA -0.205 52.783 53.050 -0.104 0.000 1.042 81 N CB 1.384 39.793 38.487 -0.130 0.000 1.684 81 N HN 0.327 nan 8.380 nan 0.000 0.542 82 A N 1.976 124.772 122.820 -0.041 0.000 2.320 82 A HA 0.776 5.111 4.320 0.025 0.000 0.287 82 A C 0.982 178.556 177.584 -0.016 0.000 1.181 82 A CA 0.799 52.821 52.037 -0.025 0.000 0.831 82 A CB -0.004 18.985 19.000 -0.018 0.000 1.102 82 A HN 1.450 nan 8.150 nan 0.000 0.513 83 G N 1.299 110.094 108.800 -0.009 0.000 2.434 83 G HA2 -0.083 3.892 3.960 0.025 0.000 0.671 83 G HA3 -0.083 3.892 3.960 0.025 0.000 0.671 83 G C 0.181 175.088 174.900 0.012 0.000 1.280 83 G CA 0.104 45.204 45.100 -0.001 0.000 0.975 83 G HN 0.656 nan 8.290 nan 0.000 0.510 84 Q N -0.503 119.304 119.800 0.012 0.000 2.212 84 Q HA 0.226 4.581 4.340 0.025 0.000 0.199 84 Q C 1.681 177.697 176.000 0.027 0.000 0.950 84 Q CA 1.031 56.848 55.803 0.023 0.000 0.863 84 Q CB 0.136 28.880 28.738 0.010 0.000 0.944 84 Q HN 0.896 nan 8.270 nan 0.000 0.465 85 G N -0.038 108.756 108.800 -0.009 0.000 2.521 85 G HA2 0.380 4.355 3.960 0.025 0.000 0.323 85 G HA3 0.380 4.355 3.960 0.025 0.000 0.323 85 G C -0.975 173.895 174.900 -0.050 0.000 1.211 85 G CA -0.511 44.542 45.100 -0.079 0.000 0.979 85 G HN 0.247 nan 8.290 nan 0.000 0.490 86 H N -1.484 117.570 119.070 -0.028 0.000 2.851 86 H HA 0.497 5.067 4.556 0.023 0.000 0.372 86 H C -2.939 172.355 175.328 -0.057 0.000 1.158 86 H CA -2.278 53.720 56.048 -0.082 0.000 1.159 86 H CB 1.456 31.117 29.762 -0.169 0.000 1.757 86 H HN 0.173 nan 8.280 nan 0.000 0.546 87 P HA 0.267 nan 4.420 nan 0.000 0.268 87 P C -0.808 176.559 177.300 0.111 0.000 1.204 87 P CA 0.137 63.270 63.100 0.055 0.000 0.768 87 P CB 0.679 32.396 31.700 0.029 0.000 0.842 88 A N 2.332 125.219 122.820 0.112 0.000 2.486 88 A HA 0.687 5.022 4.320 0.025 0.000 0.300 88 A C -0.728 176.917 177.584 0.102 0.000 1.048 88 A CA -0.400 51.707 52.037 0.116 0.000 0.696 88 A CB 1.186 20.276 19.000 0.151 0.000 1.278 88 A HN 0.381 nan 8.150 nan 0.000 0.405 89 T N 2.001 116.591 114.554 0.060 0.000 2.797 89 T HA 0.598 4.963 4.350 0.025 0.000 0.279 89 T C -0.709 173.924 174.700 -0.111 0.000 0.991 89 T CA -0.181 61.905 62.100 -0.023 0.000 0.979 89 T CB 0.959 69.859 68.868 0.054 0.000 0.943 89 T HN 0.667 nan 8.240 nan 0.000 0.444 90 L N 2.601 123.706 121.223 -0.196 0.000 2.365 90 L HA 0.700 5.055 4.340 0.025 0.000 0.273 90 L C -0.742 175.970 176.870 -0.263 0.000 1.000 90 L CA -0.486 54.221 54.840 -0.222 0.000 0.819 90 L CB 1.529 43.466 42.059 -0.204 0.000 1.284 90 L HN 0.475 nan 8.230 nan 0.000 0.418 91 E N 4.134 124.189 120.200 -0.243 0.000 2.234 91 E HA 0.489 4.854 4.350 0.025 0.000 0.266 91 E C -1.995 174.470 176.600 -0.224 0.000 0.877 91 E CA -0.564 55.711 56.400 -0.208 0.000 0.758 91 E CB 2.434 32.051 29.700 -0.138 0.000 1.170 91 E HN 0.456 nan 8.360 nan 0.000 0.415 92 V N 2.984 122.771 119.914 -0.211 0.000 2.588 92 V HA 0.494 4.629 4.120 0.025 0.000 0.304 92 V C -0.461 175.588 176.094 -0.075 0.000 1.042 92 V CA -0.610 61.584 62.300 -0.177 0.000 0.877 92 V CB 1.806 33.476 31.823 -0.255 0.000 0.996 92 V HN 0.750 nan 8.190 nan 0.000 0.425 93 S N 2.956 118.645 115.700 -0.018 0.000 2.599 93 S HA 0.747 5.232 4.470 0.025 0.000 0.287 93 S C -1.058 173.579 174.600 0.062 0.000 1.105 93 S CA -1.110 57.121 58.200 0.052 0.000 0.899 93 S CB 2.394 65.649 63.200 0.092 0.000 1.100 93 S HN 0.683 nan 8.310 nan 0.000 0.482 94 E N 0.899 121.170 120.200 0.117 0.000 2.165 94 E HA 0.467 4.832 4.350 0.025 0.000 0.266 94 E C -1.065 175.746 176.600 0.353 0.000 0.889 94 E CA -0.661 55.839 56.400 0.167 0.000 0.756 94 E CB 1.239 30.965 29.700 0.044 0.000 1.131 94 E HN 0.401 nan 8.360 nan 0.000 0.411 95 I N 2.936 123.661 120.570 0.259 0.000 2.362 95 I HA 0.305 4.490 4.170 0.025 0.000 0.289 95 I C 0.864 177.037 176.117 0.092 0.000 0.994 95 I CA -0.172 61.221 61.300 0.155 0.000 1.158 95 I CB 0.900 38.920 38.000 0.033 0.000 1.315 95 I HN 0.644 nan 8.210 nan 0.000 0.451 96 G N 6.275 114.956 108.800 -0.198 0.000 2.975 96 G HA2 0.277 4.252 3.960 0.025 0.000 0.159 96 G HA3 0.277 4.252 3.960 0.025 0.000 0.159 96 G C -0.046 174.657 174.900 -0.328 0.000 1.525 96 G CA -0.048 44.815 45.100 -0.396 0.000 1.075 96 G HN 0.473 nan 8.290 nan 0.000 0.574 97 Q N -0.608 118.969 119.800 -0.372 0.000 2.205 97 Q HA 0.417 4.772 4.340 0.025 0.000 0.249 97 Q C -1.127 174.720 176.000 -0.256 0.000 0.948 97 Q CA -0.603 55.078 55.803 -0.202 0.000 0.895 97 Q CB 1.608 30.290 28.738 -0.093 0.000 1.249 97 Q HN 0.331 nan 8.270 nan 0.000 0.458 98 F N 0.978 120.892 119.950 -0.061 0.000 2.495 98 F HA 0.157 4.699 4.527 0.024 0.000 0.365 98 F C 0.470 176.248 175.800 -0.038 0.000 1.090 98 F CA -0.069 57.905 58.000 -0.043 0.000 1.235 98 F CB 0.412 39.407 39.000 -0.008 0.000 1.119 98 F HN 0.156 nan 8.300 nan 0.000 0.562 99 L N 6.641 127.922 121.223 0.097 0.000 2.277 99 L HA 0.372 4.727 4.340 0.025 0.000 0.284 99 L C -2.179 174.704 176.870 0.021 0.000 1.028 99 L CA -2.090 52.771 54.840 0.035 0.000 0.835 99 L CB 0.876 42.915 42.059 -0.033 0.000 1.215 99 L HN 0.356 nan 8.230 nan 0.000 0.425 100 P HA 0.201 nan 4.420 nan 0.000 0.274 100 P C -0.615 176.594 177.300 -0.153 0.000 1.237 100 P CA -0.264 62.752 63.100 -0.141 0.000 0.793 100 P CB 1.901 33.478 31.700 -0.205 0.000 0.977 101 S N 0.413 115.970 115.700 -0.239 0.000 2.547 101 S HA 0.281 4.766 4.470 0.025 0.000 0.270 101 S C 0.400 174.869 174.600 -0.219 0.000 1.150 101 S CA -0.695 57.401 58.200 -0.173 0.000 0.850 101 S CB 0.533 63.663 63.200 -0.116 0.000 1.118 101 S HN 0.525 nan 8.310 nan 0.000 0.461 102 N N 1.517 120.132 118.700 -0.141 0.000 2.383 102 N HA 0.096 4.851 4.740 0.025 0.000 0.192 102 N C -0.101 175.277 175.510 -0.220 0.000 1.141 102 N CA -0.016 52.959 53.050 -0.124 0.000 0.851 102 N CB 0.324 38.868 38.487 0.095 0.000 0.976 102 N HN 0.244 nan 8.380 nan 0.000 0.465 103 S N 1.362 116.953 115.700 -0.183 0.000 2.566 103 S HA 0.384 4.869 4.470 0.025 0.000 0.324 103 S C -1.748 172.744 174.600 -0.179 0.000 1.081 103 S CA -1.611 56.476 58.200 -0.189 0.000 1.105 103 S CB 1.360 64.490 63.200 -0.117 0.000 0.981 103 S HN -0.011 nan 8.310 nan 0.000 0.464 104 P HA -0.052 nan 4.420 nan 0.000 0.220 104 P C 0.984 178.211 177.300 -0.121 0.000 1.148 104 P CA 0.603 63.599 63.100 -0.172 0.000 0.803 104 P CB 0.158 31.747 31.700 -0.184 0.000 0.782 105 L N -0.141 121.019 121.223 -0.105 0.000 2.592 105 L HA 0.097 4.452 4.340 0.025 0.000 0.227 105 L C 1.720 178.554 176.870 -0.060 0.000 1.127 105 L CA 1.071 55.866 54.840 -0.075 0.000 0.884 105 L CB -0.763 41.255 42.059 -0.068 0.000 1.065 105 L HN -0.008 nan 8.230 nan 0.000 0.457 106 E N -0.160 119.998 120.200 -0.070 0.000 2.479 106 E HA 0.142 4.507 4.350 0.025 0.000 0.193 106 E C 0.723 177.294 176.600 -0.049 0.000 1.049 106 E CA -0.149 56.219 56.400 -0.053 0.000 0.870 106 E CB 0.556 30.223 29.700 -0.055 0.000 0.944 106 E HN 0.360 nan 8.360 nan 0.000 0.492 107 L N 2.182 123.369 121.223 -0.060 0.000 2.499 107 L HA -0.001 4.354 4.340 0.025 0.000 0.273 107 L C 0.783 177.657 176.870 0.007 0.000 1.195 107 L CA 0.276 55.092 54.840 -0.040 0.000 0.882 107 L CB 0.122 42.146 42.059 -0.058 0.000 1.133 107 L HN 0.037 nan 8.230 nan 0.000 0.483 108 S N 2.397 118.121 115.700 0.041 0.000 2.661 108 S HA 0.628 5.113 4.470 0.025 0.000 0.268 108 S C -1.214 173.388 174.600 0.003 0.000 1.162 108 S CA -0.880 57.343 58.200 0.037 0.000 0.817 108 S CB 1.942 65.150 63.200 0.014 0.000 1.141 108 S HN 0.313 nan 8.310 nan 0.000 0.477 109 V N 1.265 121.115 119.914 -0.107 0.000 2.588 109 V HA 0.492 4.627 4.120 0.025 0.000 0.304 109 V C -0.901 175.090 176.094 -0.173 0.000 1.042 109 V CA -0.563 61.533 62.300 -0.340 0.000 0.877 109 V CB 1.716 33.105 31.823 -0.725 0.000 0.996 109 V HN 0.990 nan 8.190 nan 0.000 0.425 110 Q N 5.815 125.400 119.800 -0.358 0.000 2.274 110 Q HA 0.335 4.690 4.340 0.025 0.000 0.280 110 Q C -1.189 174.685 176.000 -0.209 0.000 1.047 110 Q CA 0.492 55.988 55.803 -0.511 0.000 0.907 110 Q CB 0.585 28.534 28.738 -1.315 0.000 1.171 110 Q HN 0.773 nan 8.270 nan 0.000 0.381 111 Y N -1.094 119.202 120.300 -0.006 0.000 2.609 111 Y HA 0.672 5.238 4.550 0.026 0.000 0.336 111 Y C -1.399 174.759 175.900 0.430 0.000 1.129 111 Y CA -1.442 56.801 58.100 0.238 0.000 1.040 111 Y CB 1.540 40.038 38.460 0.064 0.000 1.310 111 Y HN 0.379 nan 8.280 nan 0.000 0.460 112 R N 1.844 122.562 120.500 0.363 0.000 2.561 112 R HA 0.701 5.056 4.340 0.025 0.000 0.297 112 R C -1.505 175.005 176.300 0.349 0.000 0.969 112 R CA -1.060 55.219 56.100 0.298 0.000 0.879 112 R CB 2.196 32.650 30.300 0.257 0.000 1.178 112 R HN 0.781 nan 8.270 nan 0.000 0.445 113 S N 1.995 117.919 115.700 0.374 0.000 2.572 113 S HA 0.459 4.944 4.470 0.025 0.000 0.274 113 S C -1.251 173.446 174.600 0.162 0.000 1.150 113 S CA -0.592 57.759 58.200 0.251 0.000 0.944 113 S CB 1.568 64.940 63.200 0.286 0.000 1.071 113 S HN 0.244 nan 8.310 nan 0.000 0.479 114 V N 6.082 126.012 119.914 0.026 0.000 2.495 114 V HA 0.537 4.672 4.120 0.025 0.000 0.298 114 V C -0.150 175.864 176.094 -0.133 0.000 1.031 114 V CA -0.545 61.717 62.300 -0.063 0.000 0.871 114 V CB 1.723 33.439 31.823 -0.180 0.000 0.988 114 V HN 0.922 nan 8.190 nan 0.000 0.432 115 M N 4.573 124.075 119.600 -0.163 0.000 2.238 115 M HA 0.558 5.053 4.480 0.025 0.000 0.350 115 M C -1.034 174.992 176.300 -0.457 0.000 1.138 115 M CA -0.593 54.489 55.300 -0.364 0.000 1.040 115 M CB 1.887 34.212 32.600 -0.459 0.000 1.639 115 M HN 0.374 nan 8.290 nan 0.000 0.451 116 V N 4.117 123.739 119.914 -0.487 0.000 2.448 116 V HA 0.502 4.637 4.120 0.025 0.000 0.295 116 V C -0.965 174.858 176.094 -0.453 0.000 1.025 116 V CA -0.590 61.537 62.300 -0.289 0.000 0.859 116 V CB 1.470 33.244 31.823 -0.083 0.000 0.988 116 V HN 0.569 nan 8.190 nan 0.000 0.431 117 F N 2.783 122.780 119.950 0.078 0.000 2.458 117 F HA 0.909 5.441 4.527 0.008 0.000 0.336 117 F C 0.781 176.596 175.800 0.026 0.000 1.114 117 F CA -0.261 57.765 58.000 0.042 0.000 0.987 117 F CB 2.064 41.085 39.000 0.035 0.000 1.130 117 F HN 0.708 nan 8.300 nan 0.000 0.458 118 G N 0.643 109.557 108.800 0.189 0.000 2.490 118 G HA2 0.509 4.484 3.960 0.025 0.000 0.308 118 G HA3 0.509 4.484 3.960 0.025 0.000 0.308 118 G C -1.719 173.220 174.900 0.065 0.000 1.286 118 G CA -0.765 44.396 45.100 0.102 0.000 0.825 118 G HN 0.415 nan 8.290 nan 0.000 0.479 119 T N 0.681 115.248 114.554 0.022 0.000 2.792 119 T HA 0.689 5.054 4.350 0.025 0.000 0.280 119 T C 0.022 174.673 174.700 -0.082 0.000 0.990 119 T CA 0.238 62.317 62.100 -0.035 0.000 0.960 119 T CB 1.334 70.178 68.868 -0.039 0.000 0.939 119 T HN 1.121 nan 8.240 nan 0.000 0.439 120 A N 4.175 126.860 122.820 -0.226 0.000 2.292 120 A HA 0.784 5.119 4.320 0.025 0.000 0.319 120 A C 0.205 177.557 177.584 -0.387 0.000 1.206 120 A CA -0.890 50.987 52.037 -0.266 0.000 0.835 120 A CB 0.556 19.420 19.000 -0.227 0.000 1.164 120 A HN 0.910 nan 8.150 nan 0.000 0.505 121 R N 1.405 121.842 120.500 -0.105 0.000 2.807 121 R HA 0.737 5.092 4.340 0.025 0.000 0.276 121 R C -1.191 175.137 176.300 0.046 0.000 0.979 121 R CA -0.712 55.370 56.100 -0.030 0.000 0.928 121 R CB 1.581 31.854 30.300 -0.045 0.000 1.191 121 R HN 0.437 nan 8.270 nan 0.000 0.471 122 V N 4.028 123.946 119.914 0.006 0.000 2.614 122 V HA 0.268 4.403 4.120 0.025 0.000 0.291 122 V C -0.144 175.860 176.094 -0.149 0.000 1.049 122 V CA -0.323 61.847 62.300 -0.216 0.000 1.038 122 V CB 0.747 32.455 31.823 -0.191 0.000 0.980 122 V HN 0.611 nan 8.190 nan 0.000 0.481 123 L N 6.108 127.219 121.223 -0.187 0.000 2.375 123 L HA 0.850 5.205 4.340 0.025 0.000 0.268 123 L C 0.183 176.993 176.870 -0.100 0.000 1.058 123 L CA -0.381 54.392 54.840 -0.113 0.000 0.803 123 L CB 1.666 43.664 42.059 -0.101 0.000 1.212 123 L HN 0.768 nan 8.230 nan 0.000 0.451 124 A N 0.547 123.327 122.820 -0.067 0.000 2.469 124 A HA 0.832 5.167 4.320 0.025 0.000 0.299 124 A C 0.151 177.709 177.584 -0.043 0.000 1.098 124 A CA 0.095 52.099 52.037 -0.055 0.000 0.737 124 A CB 1.312 20.287 19.000 -0.042 0.000 1.312 124 A HN 0.961 nan 8.150 nan 0.000 0.414 125 G N 0.515 109.292 108.800 -0.038 0.000 2.583 125 G HA2 -0.270 3.705 3.960 0.025 0.000 0.292 125 G HA3 -0.270 3.705 3.960 0.025 0.000 0.292 125 G C 0.683 175.565 174.900 -0.031 0.000 1.203 125 G CA 0.637 45.719 45.100 -0.031 0.000 0.987 125 G HN 0.829 nan 8.290 nan 0.000 0.554 126 E N 0.912 121.097 120.200 -0.026 0.000 2.204 126 E HA -0.050 4.315 4.350 0.025 0.000 0.194 126 E C 2.114 178.699 176.600 -0.025 0.000 0.989 126 E CA 1.342 57.727 56.400 -0.024 0.000 0.824 126 E CB -0.266 29.422 29.700 -0.020 0.000 0.756 126 E HN 0.529 nan 8.360 nan 0.000 0.477 127 D N 1.065 121.448 120.400 -0.028 0.000 2.097 127 D HA -0.130 4.525 4.640 0.025 0.000 0.195 127 D C 1.892 178.171 176.300 -0.035 0.000 0.989 127 D CA 1.586 55.568 54.000 -0.029 0.000 0.827 127 D CB -0.258 40.522 40.800 -0.032 0.000 0.966 127 D HN 0.160 nan 8.370 nan 0.000 0.456 128 A N 0.779 123.572 122.820 -0.045 0.000 1.898 128 A HA -0.178 4.157 4.320 0.025 0.000 0.216 128 A C 2.182 179.740 177.584 -0.044 0.000 1.181 128 A CA 1.685 53.689 52.037 -0.054 0.000 0.620 128 A CB -0.516 18.442 19.000 -0.069 0.000 0.819 128 A HN 0.149 nan 8.150 nan 0.000 0.442 129 R N -0.282 120.194 120.500 -0.039 0.000 2.081 129 R HA -0.114 4.241 4.340 0.025 0.000 0.235 129 R C 2.258 178.543 176.300 -0.026 0.000 1.131 129 R CA 1.583 57.661 56.100 -0.035 0.000 0.960 129 R CB -0.432 29.849 30.300 -0.031 0.000 0.856 129 R HN 0.417 nan 8.270 nan 0.000 0.436 130 A N 0.736 123.543 122.820 -0.021 0.000 1.902 130 A HA -0.076 4.259 4.320 0.025 0.000 0.217 130 A C 2.383 179.964 177.584 -0.005 0.000 1.181 130 A CA 1.614 53.642 52.037 -0.013 0.000 0.623 130 A CB -0.810 18.183 19.000 -0.013 0.000 0.818 130 A HN 0.562 nan 8.150 nan 0.000 0.443 131 A N -0.118 122.699 122.820 -0.006 0.000 1.865 131 A HA -0.097 4.238 4.320 0.025 0.000 0.217 131 A C 2.182 179.781 177.584 0.025 0.000 1.191 131 A CA 1.608 53.652 52.037 0.011 0.000 0.623 131 A CB -0.724 18.277 19.000 0.002 0.000 0.826 131 A HN 0.473 nan 8.150 nan 0.000 0.444 132 L N -0.718 120.508 121.223 0.005 0.000 2.042 132 L HA -0.189 4.166 4.340 0.025 0.000 0.210 132 L C 2.831 179.709 176.870 0.013 0.000 1.076 132 L CA 1.805 56.646 54.840 0.001 0.000 0.749 132 L CB -0.882 41.141 42.059 -0.060 0.000 0.893 132 L HN 0.381 nan 8.230 nan 0.000 0.432 133 T N -1.368 113.187 114.554 0.002 0.000 2.674 133 T HA -0.188 4.177 4.350 0.025 0.000 0.265 133 T C 1.903 176.617 174.700 0.023 0.000 1.039 133 T CA 1.952 64.056 62.100 0.006 0.000 1.150 133 T CB -0.328 68.537 68.868 -0.005 0.000 0.864 133 T HN 0.331 nan 8.240 nan 0.000 0.427 134 T N 2.518 117.085 114.554 0.021 0.000 2.684 134 T HA -0.096 4.269 4.350 0.025 0.000 0.267 134 T C 1.913 176.637 174.700 0.039 0.000 1.036 134 T CA 1.185 63.300 62.100 0.024 0.000 1.148 134 T CB -0.543 68.336 68.868 0.018 0.000 0.863 134 T HN 0.149 nan 8.240 nan 0.000 0.436 135 L N 1.206 122.467 121.223 0.062 0.000 1.970 135 L HA -0.090 4.265 4.340 0.025 0.000 0.212 135 L C 2.502 179.439 176.870 0.112 0.000 1.071 135 L CA 1.932 56.825 54.840 0.088 0.000 0.751 135 L CB -1.006 41.141 42.059 0.147 0.000 0.889 135 L HN 0.099 nan 8.230 nan 0.000 0.432 136 S N -0.434 115.347 115.700 0.134 0.000 2.370 136 S HA -0.198 4.287 4.470 0.025 0.000 0.226 136 S C 1.748 176.477 174.600 0.215 0.000 1.033 136 S CA 1.663 59.985 58.200 0.203 0.000 1.011 136 S CB -0.426 62.833 63.200 0.097 0.000 0.852 136 S HN 0.583 nan 8.310 nan 0.000 0.457 137 E N 0.292 120.558 120.200 0.111 0.000 2.285 137 E HA -0.055 4.310 4.350 0.025 0.000 0.194 137 E C 2.161 178.802 176.600 0.067 0.000 0.997 137 E CA 0.394 56.846 56.400 0.087 0.000 0.845 137 E CB 0.010 29.736 29.700 0.042 0.000 0.782 137 E HN 0.201 nan 8.360 nan 0.000 0.491 138 R N 1.013 121.539 120.500 0.043 0.000 2.075 138 R HA -0.091 4.264 4.340 0.025 0.000 0.226 138 R C 2.187 178.459 176.300 -0.046 0.000 1.114 138 R CA 1.355 57.447 56.100 -0.013 0.000 0.972 138 R CB -0.213 30.061 30.300 -0.044 0.000 0.869 138 R HN 0.185 nan 8.270 nan 0.000 0.437 139 V N -2.388 117.499 119.914 -0.044 0.000 3.506 139 V HA 0.334 4.469 4.120 0.025 0.000 0.263 139 V C 0.003 175.855 176.094 -0.403 0.000 1.203 139 V CA 0.379 62.554 62.300 -0.208 0.000 1.133 139 V CB -0.334 31.355 31.823 -0.223 0.000 0.802 139 V HN 0.026 nan 8.190 nan 0.000 0.459 140 F N 2.568 122.511 119.950 -0.011 0.000 2.449 140 F HA 0.606 5.147 4.527 0.025 0.000 0.344 140 F C -2.619 173.175 175.800 -0.010 0.000 1.180 140 F CA -2.668 55.328 58.000 -0.006 0.000 1.209 140 F CB 1.042 40.042 39.000 0.002 0.000 1.440 140 F HN 0.047 nan 8.300 nan 0.000 0.526 141 P HA 0.225 nan 4.420 nan 0.000 0.267 141 P C 0.947 178.284 177.300 0.062 0.000 1.205 141 P CA 0.795 63.925 63.100 0.050 0.000 0.765 141 P CB 1.083 32.788 31.700 0.008 0.000 0.828 142 G N 2.166 110.995 108.800 0.049 0.000 2.234 142 G HA2 -0.253 3.722 3.960 0.025 0.000 0.235 142 G HA3 -0.253 3.722 3.960 0.025 0.000 0.235 142 G C -0.109 174.816 174.900 0.042 0.000 0.997 142 G CA -0.043 45.081 45.100 0.040 0.000 0.623 142 G HN 0.612 nan 8.290 nan 0.000 0.514 143 L N 0.933 122.196 121.223 0.066 0.000 2.417 143 L HA 0.713 5.068 4.340 0.025 0.000 0.268 143 L C -0.379 176.504 176.870 0.021 0.000 1.158 143 L CA -0.337 54.526 54.840 0.037 0.000 0.819 143 L CB 0.633 42.717 42.059 0.041 0.000 1.112 143 L HN -0.055 nan 8.230 nan 0.000 0.458 144 K N 4.592 124.991 120.400 -0.002 0.000 2.579 144 K HA 0.317 4.652 4.320 0.025 0.000 0.250 144 K C -1.227 175.362 176.600 -0.019 0.000 0.952 144 K CA -0.591 55.693 56.287 -0.006 0.000 0.857 144 K CB 1.881 34.378 32.500 -0.005 0.000 1.123 144 K HN 0.410 nan 8.250 nan 0.000 0.433 145 V N 1.743 121.645 119.914 -0.019 0.000 2.540 145 V HA 0.173 4.308 4.120 0.025 0.000 0.297 145 V C 1.502 177.581 176.094 -0.025 0.000 1.024 145 V CA 1.562 63.845 62.300 -0.029 0.000 1.105 145 V CB 0.459 32.266 31.823 -0.027 0.000 0.938 145 V HN 1.071 nan 8.190 nan 0.000 0.482 146 G N 3.439 112.222 108.800 -0.028 0.000 2.194 146 G HA2 -0.232 3.743 3.960 0.025 0.000 0.236 146 G HA3 -0.232 3.743 3.960 0.025 0.000 0.236 146 G C 0.593 175.480 174.900 -0.021 0.000 0.987 146 G CA 0.583 45.668 45.100 -0.023 0.000 0.635 146 G HN 0.702 nan 8.290 nan 0.000 0.520 147 E N -1.266 118.921 120.200 -0.022 0.000 3.312 147 E HA 0.123 4.488 4.350 0.025 0.000 0.178 147 E C 2.314 178.899 176.600 -0.024 0.000 1.204 147 E CA 0.661 57.050 56.400 -0.019 0.000 1.335 147 E CB -0.384 29.307 29.700 -0.014 0.000 1.680 147 E HN 0.160 nan 8.360 nan 0.000 0.503 148 T N 0.925 115.463 114.554 -0.026 0.000 2.720 148 T HA -0.118 4.247 4.350 0.025 0.000 0.268 148 T C 1.159 175.830 174.700 -0.048 0.000 1.037 148 T CA 1.726 63.805 62.100 -0.035 0.000 1.144 148 T CB -0.406 68.438 68.868 -0.040 0.000 0.864 148 T HN 0.434 nan 8.240 nan 0.000 0.444 149 T N 0.520 115.042 114.554 -0.053 0.000 2.950 149 T HA 0.572 4.937 4.350 0.025 0.000 0.288 149 T C -0.105 174.568 174.700 -0.044 0.000 1.035 149 T CA -1.365 60.699 62.100 -0.059 0.000 1.028 149 T CB 1.607 70.429 68.868 -0.078 0.000 1.109 149 T HN 0.452 nan 8.240 nan 0.000 0.514 150 R N 0.592 121.067 120.500 -0.042 0.000 2.784 150 R HA 0.418 4.773 4.340 0.025 0.000 0.266 150 R C -2.525 173.754 176.300 -0.035 0.000 1.044 150 R CA -1.206 54.873 56.100 -0.034 0.000 1.151 150 R CB -1.102 29.179 30.300 -0.031 0.000 1.037 150 R HN 0.337 nan 8.270 nan 0.000 0.478 151 P HA 0.008 nan 4.420 nan 0.000 0.270 151 P C -0.362 176.918 177.300 -0.033 0.000 1.223 151 P CA -0.071 63.012 63.100 -0.029 0.000 0.785 151 P CB 0.370 32.056 31.700 -0.024 0.000 0.923 152 I N 1.080 121.629 120.570 -0.036 0.000 2.505 152 I HA 0.018 4.203 4.170 0.025 0.000 0.287 152 I C 1.231 177.328 176.117 -0.033 0.000 1.104 152 I CA 0.291 61.567 61.300 -0.040 0.000 1.387 152 I CB 0.046 38.019 38.000 -0.046 0.000 1.404 152 I HN 0.369 nan 8.210 nan 0.000 0.528 153 S N 5.137 120.818 115.700 -0.032 0.000 2.693 153 S HA 0.277 4.762 4.470 0.025 0.000 0.276 153 S C 0.968 175.553 174.600 -0.026 0.000 1.192 153 S CA -0.746 57.438 58.200 -0.026 0.000 0.994 153 S CB 1.604 64.791 63.200 -0.022 0.000 1.012 153 S HN 0.549 nan 8.310 nan 0.000 0.550 154 E N 0.909 121.096 120.200 -0.021 0.000 2.110 154 E HA -0.174 4.191 4.350 0.025 0.000 0.193 154 E C 1.430 178.019 176.600 -0.018 0.000 0.988 154 E CA 1.579 57.967 56.400 -0.020 0.000 0.804 154 E CB -0.562 29.129 29.700 -0.016 0.000 0.745 154 E HN 0.914 nan 8.360 nan 0.000 0.458 155 D N 0.888 121.278 120.400 -0.016 0.000 2.097 155 D HA -0.165 4.490 4.640 0.025 0.000 0.195 155 D C 1.408 177.698 176.300 -0.016 0.000 0.989 155 D CA 1.391 55.383 54.000 -0.013 0.000 0.827 155 D CB 0.110 40.904 40.800 -0.010 0.000 0.966 155 D HN -0.037 nan 8.370 nan 0.000 0.456 156 D N -0.058 120.328 120.400 -0.023 0.000 2.116 156 D HA -0.171 4.484 4.640 0.025 0.000 0.193 156 D C 2.239 178.517 176.300 -0.036 0.000 0.998 156 D CA 0.814 54.794 54.000 -0.032 0.000 0.836 156 D CB -0.378 40.395 40.800 -0.044 0.000 0.951 156 D HN 0.343 nan 8.370 nan 0.000 0.449 157 L N 0.376 121.577 121.223 -0.037 0.000 2.141 157 L HA -0.098 4.257 4.340 0.025 0.000 0.209 157 L C 2.354 179.206 176.870 -0.030 0.000 1.094 157 L CA 0.874 55.689 54.840 -0.041 0.000 0.763 157 L CB -0.225 41.809 42.059 -0.040 0.000 0.908 157 L HN -0.037 nan 8.230 nan 0.000 0.437 158 K N 0.208 120.597 120.400 -0.019 0.000 2.288 158 K HA -0.078 4.257 4.320 0.025 0.000 0.201 158 K C 1.830 178.430 176.600 -0.000 0.000 1.048 158 K CA 0.887 57.168 56.287 -0.010 0.000 0.956 158 K CB 0.083 32.580 32.500 -0.005 0.000 0.746 158 K HN 0.311 nan 8.250 nan 0.000 0.461 159 R N -0.024 120.477 120.500 0.001 0.000 2.362 159 R HA 0.078 4.433 4.340 0.025 0.000 0.227 159 R C -0.134 176.185 176.300 0.031 0.000 0.905 159 R CA 0.249 56.359 56.100 0.017 0.000 1.067 159 R CB 0.906 31.214 30.300 0.014 0.000 1.078 159 R HN -0.070 nan 8.270 nan 0.000 0.516 160 T N -0.177 114.387 114.554 0.016 0.000 2.848 160 T HA 0.289 4.654 4.350 0.025 0.000 0.285 160 T C -0.459 174.251 174.700 0.016 0.000 0.995 160 T CA -0.570 61.553 62.100 0.037 0.000 0.970 160 T CB 2.291 71.144 68.868 -0.025 0.000 0.976 160 T HN -0.191 nan 8.240 nan 0.000 0.441 161 S N 2.389 118.127 115.700 0.063 0.000 2.411 161 S HA 0.446 4.931 4.470 0.025 0.000 0.294 161 S C 0.047 174.548 174.600 -0.165 0.000 1.115 161 S CA -0.686 57.468 58.200 -0.077 0.000 1.071 161 S CB 0.319 63.545 63.200 0.042 0.000 0.967 161 S HN 0.516 nan 8.310 nan 0.000 0.488 162 V N 5.178 124.901 119.914 -0.318 0.000 2.370 162 V HA 0.444 4.579 4.120 0.025 0.000 0.283 162 V C -0.983 174.832 176.094 -0.465 0.000 1.023 162 V CA -0.670 61.492 62.300 -0.230 0.000 0.857 162 V CB 0.348 32.103 31.823 -0.113 0.000 0.985 162 V HN 0.753 nan 8.190 nan 0.000 0.443 163 Y N 1.890 122.054 120.300 -0.227 0.000 2.468 163 Y HA 0.613 5.184 4.550 0.036 0.000 0.342 163 Y C 0.511 176.171 175.900 -0.400 0.000 1.021 163 Y CA -0.607 57.266 58.100 -0.378 0.000 1.079 163 Y CB 2.201 40.256 38.460 -0.675 0.000 1.226 163 Y HN 0.546 nan 8.280 nan 0.000 0.460 164 S N 3.580 119.231 115.700 -0.083 0.000 2.498 164 S HA 0.468 4.953 4.470 0.025 0.000 0.317 164 S C -1.327 173.271 174.600 -0.003 0.000 1.090 164 S CA -0.710 57.467 58.200 -0.038 0.000 1.089 164 S CB 0.295 63.486 63.200 -0.015 0.000 0.997 164 S HN 0.707 nan 8.310 nan 0.000 0.470 165 L N 5.396 126.658 121.223 0.066 0.000 2.272 165 L HA 0.492 4.847 4.340 0.025 0.000 0.284 165 L C 0.113 177.042 176.870 0.098 0.000 1.045 165 L CA -0.287 54.621 54.840 0.113 0.000 0.842 165 L CB 1.084 43.289 42.059 0.244 0.000 1.224 165 L HN 0.724 nan 8.230 nan 0.000 0.430 166 S N 5.846 121.578 115.700 0.053 0.000 2.448 166 S HA 0.386 4.871 4.470 0.025 0.000 0.279 166 S C 0.037 174.661 174.600 0.040 0.000 1.195 166 S CA -0.618 57.608 58.200 0.044 0.000 1.051 166 S CB 0.088 63.297 63.200 0.015 0.000 0.948 166 S HN 0.530 nan 8.310 nan 0.000 0.493 167 I N 5.377 125.970 120.570 0.039 0.000 2.533 167 I HA 0.123 4.308 4.170 0.025 0.000 0.284 167 I C 0.663 176.760 176.117 -0.033 0.000 1.109 167 I CA -0.238 61.066 61.300 0.007 0.000 1.412 167 I CB 0.738 38.718 38.000 -0.033 0.000 1.396 167 I HN 0.670 nan 8.210 nan 0.000 0.543 168 D N 5.567 125.967 120.400 0.002 0.000 2.414 168 D HA 0.159 4.815 4.640 0.025 0.000 0.237 168 D C 0.548 176.822 176.300 -0.043 0.000 0.975 168 D CA 0.937 54.930 54.000 -0.011 0.000 0.917 168 D CB 0.397 41.216 40.800 0.032 0.000 1.061 168 D HN 0.481 nan 8.370 nan 0.000 0.480 169 R N -0.863 119.662 120.500 0.042 0.000 2.764 169 R HA 0.492 4.847 4.340 0.025 0.000 0.270 169 R C -1.416 175.042 176.300 0.264 0.000 1.014 169 R CA -0.978 55.174 56.100 0.087 0.000 0.904 169 R CB 2.212 32.632 30.300 0.199 0.000 1.236 169 R HN 0.035 nan 8.270 nan 0.000 0.466 170 W N -0.786 120.603 121.300 0.149 0.000 3.075 170 W HA 0.753 5.424 4.660 0.020 0.000 0.334 170 W C -1.534 175.048 176.519 0.105 0.000 1.243 170 W CA -1.556 55.829 57.345 0.066 0.000 1.170 170 W CB 0.962 30.405 29.460 -0.027 0.000 1.452 170 W HN 0.451 nan 8.180 nan 0.000 0.572 171 S N 0.519 116.378 115.700 0.264 0.000 2.619 171 S HA 0.730 5.215 4.470 0.025 0.000 0.280 171 S C -0.788 173.831 174.600 0.031 0.000 1.150 171 S CA -0.005 58.295 58.200 0.167 0.000 0.978 171 S CB 0.606 63.941 63.200 0.226 0.000 1.041 171 S HN 1.281 nan 8.310 nan 0.000 0.485 172 G N 2.659 111.454 108.800 -0.009 0.000 2.452 172 G HA2 0.675 4.650 3.960 0.025 0.000 0.324 172 G HA3 0.675 4.650 3.960 0.025 0.000 0.324 172 G C -1.474 173.361 174.900 -0.108 0.000 1.214 172 G CA -0.620 44.483 45.100 0.005 0.000 0.947 172 G HN 0.661 nan 8.290 nan 0.000 0.478 173 K N 0.429 120.784 120.400 -0.076 0.000 2.468 173 K HA 0.456 4.791 4.320 0.025 0.000 0.252 173 K C -1.311 175.139 176.600 -0.250 0.000 0.932 173 K CA -0.645 55.560 56.287 -0.136 0.000 0.794 173 K CB 2.483 35.047 32.500 0.107 0.000 1.241 173 K HN 0.543 nan 8.250 nan 0.000 0.428 174 E N 3.110 123.055 120.200 -0.424 0.000 2.246 174 E HA 0.266 4.631 4.350 0.025 0.000 0.266 174 E C -1.580 174.772 176.600 -0.413 0.000 0.880 174 E CA -0.749 55.410 56.400 -0.402 0.000 0.762 174 E CB 1.140 30.647 29.700 -0.322 0.000 1.180 174 E HN 0.401 nan 8.360 nan 0.000 0.416 175 N N 5.346 123.663 118.700 -0.638 0.000 2.617 175 N HA 0.147 4.902 4.740 0.025 0.000 0.263 175 N C -1.843 173.591 175.510 -0.127 0.000 1.074 175 N CA -0.379 52.490 53.050 -0.301 0.000 0.841 175 N CB 0.651 39.034 38.487 -0.174 0.000 1.221 175 N HN 0.648 nan 8.380 nan 0.000 0.529 176 W N 4.154 125.349 121.300 -0.176 0.000 1.683 176 W HA 0.503 5.177 4.660 0.023 0.000 0.295 176 W C -0.728 175.760 176.519 -0.051 0.000 0.865 176 W CA -0.620 56.668 57.345 -0.094 0.000 2.079 176 W CB 0.530 29.951 29.460 -0.066 0.000 2.263 176 W HN 0.450 nan 8.180 nan 0.000 0.427 177 A N 0.946 123.772 122.820 0.010 0.000 2.351 177 A HA 0.115 4.450 4.320 0.025 0.000 0.257 177 A C 1.214 178.783 177.584 -0.025 0.000 1.087 177 A CA 0.100 52.145 52.037 0.013 0.000 0.798 177 A CB 0.768 19.763 19.000 -0.008 0.000 1.033 177 A HN 0.586 nan 8.150 nan 0.000 0.488 178 E N -0.185 120.028 120.200 0.021 0.000 2.208 178 E HA -0.088 4.277 4.350 0.025 0.000 0.193 178 E C 0.462 177.058 176.600 -0.007 0.000 0.988 178 E CA 0.798 57.207 56.400 0.014 0.000 0.828 178 E CB 0.138 29.863 29.700 0.043 0.000 0.763 178 E HN 0.666 nan 8.360 nan 0.000 0.478 179 Q N -0.424 119.372 119.800 -0.005 0.000 2.315 179 Q HA 0.491 4.846 4.340 0.025 0.000 0.273 179 Q C -1.562 174.431 176.000 -0.012 0.000 1.053 179 Q CA -0.554 55.246 55.803 -0.003 0.000 0.817 179 Q CB 2.002 30.747 28.738 0.012 0.000 1.326 179 Q HN 0.149 nan 8.270 nan 0.000 0.423 180 A N 3.349 126.158 122.820 -0.018 0.000 2.466 180 A HA 0.267 4.602 4.320 0.025 0.000 0.238 180 A C 0.048 177.623 177.584 -0.016 0.000 1.074 180 A CA -0.157 51.867 52.037 -0.022 0.000 0.774 180 A CB 0.048 19.028 19.000 -0.033 0.000 1.015 180 A HN 0.778 nan 8.150 nan 0.000 0.498 181 I N 1.854 122.415 120.570 -0.016 0.000 2.683 181 I HA -0.014 4.171 4.170 0.025 0.000 0.286 181 I C 0.554 176.659 176.117 -0.020 0.000 1.175 181 I CA 0.346 61.639 61.300 -0.012 0.000 1.429 181 I CB 0.358 38.352 38.000 -0.010 0.000 1.371 181 I HN 0.612 nan 8.210 nan 0.000 0.569 182 Q N 4.656 124.449 119.800 -0.010 0.000 2.240 182 Q HA 0.391 4.746 4.340 0.025 0.000 0.260 182 Q C -0.606 175.393 176.000 -0.002 0.000 1.018 182 Q CA -0.858 54.939 55.803 -0.010 0.000 0.898 182 Q CB 1.535 30.277 28.738 0.006 0.000 1.301 182 Q HN 0.369 nan 8.270 nan 0.000 0.469 183 E N 0.896 121.100 120.200 0.007 0.000 2.109 183 E HA 0.089 4.454 4.350 0.025 0.000 0.278 183 E C 0.156 176.780 176.600 0.039 0.000 0.954 183 E CA -0.148 56.264 56.400 0.021 0.000 0.779 183 E CB 1.008 30.720 29.700 0.020 0.000 1.093 183 E HN 0.513 nan 8.360 nan 0.000 0.401 184 E N 2.862 123.071 120.200 0.016 0.000 2.204 184 E HA -0.126 4.239 4.350 0.025 0.000 0.194 184 E C 0.092 176.657 176.600 -0.059 0.000 0.989 184 E CA 1.244 57.643 56.400 -0.001 0.000 0.824 184 E CB 0.207 29.910 29.700 0.006 0.000 0.756 184 E HN 0.487 nan 8.360 nan 0.000 0.477 185 D N -0.539 119.796 120.400 -0.109 0.000 2.336 185 D HA 0.007 4.662 4.640 0.025 0.000 0.228 185 D C -0.565 175.607 176.300 -0.213 0.000 1.120 185 D CA 0.117 53.869 54.000 -0.414 0.000 0.839 185 D CB -0.128 40.389 40.800 -0.472 0.000 0.932 185 D HN 0.227 nan 8.370 nan 0.000 0.509 186 W N 1.514 122.703 121.300 -0.184 0.000 2.844 186 W HA 0.295 4.971 4.660 0.026 0.000 0.340 186 W C -2.724 173.758 176.519 -0.061 0.000 1.093 186 W CA -2.355 54.936 57.345 -0.089 0.000 1.212 186 W CB 1.620 31.043 29.460 -0.062 0.000 1.422 186 W HN -0.275 nan 8.180 nan 0.000 0.515 187 P HA -0.030 nan 4.420 nan 0.000 0.261 187 P C -0.297 177.020 177.300 0.029 0.000 1.173 187 P CA 0.817 63.794 63.100 -0.205 0.000 0.760 187 P CB 0.318 31.824 31.700 -0.324 0.000 0.783 188 A N 4.495 127.334 122.820 0.033 0.000 2.466 188 A HA 0.152 4.487 4.320 0.025 0.000 0.238 188 A C 0.327 177.972 177.584 0.103 0.000 1.074 188 A CA -0.356 51.724 52.037 0.072 0.000 0.774 188 A CB -0.303 18.726 19.000 0.049 0.000 1.015 188 A HN 0.552 nan 8.150 nan 0.000 0.498 189 L N 1.790 123.078 121.223 0.108 0.000 2.514 189 L HA 0.150 4.505 4.340 0.025 0.000 0.280 189 L C 1.494 178.499 176.870 0.224 0.000 1.223 189 L CA 0.075 55.014 54.840 0.165 0.000 0.864 189 L CB -0.119 42.012 42.059 0.119 0.000 1.118 189 L HN 0.924 nan 8.230 nan 0.000 0.494 190 G N 2.768 111.756 108.800 0.314 0.000 2.667 190 G HA2 0.160 4.135 3.960 0.025 0.000 0.250 190 G HA3 0.160 4.135 3.960 0.025 0.000 0.250 190 G C -1.742 173.265 174.900 0.178 0.000 1.212 190 G CA -0.873 44.352 45.100 0.210 0.000 0.874 190 G HN 0.535 nan 8.290 nan 0.000 0.561 191 P HA -0.102 nan 4.420 nan 0.000 0.219 191 P C 1.782 179.076 177.300 -0.011 0.000 1.146 191 P CA 1.256 64.383 63.100 0.044 0.000 0.808 191 P CB 0.128 31.838 31.700 0.017 0.000 0.779 192 E N -1.022 119.116 120.200 -0.103 0.000 2.333 192 E HA -0.212 4.153 4.350 0.025 0.000 0.200 192 E C 1.354 177.707 176.600 -0.411 0.000 1.010 192 E CA 1.199 57.424 56.400 -0.292 0.000 0.841 192 E CB -1.096 28.337 29.700 -0.444 0.000 0.757 192 E HN 0.415 nan 8.360 nan 0.000 0.508 193 W N 0.462 121.772 121.300 0.016 0.000 2.678 193 W HA 0.286 4.961 4.660 0.025 0.000 0.282 193 W C 2.330 178.859 176.519 0.017 0.000 1.137 193 W CA -0.106 57.249 57.345 0.017 0.000 1.515 193 W CB 0.060 29.532 29.460 0.021 0.000 1.101 193 W HN -0.116 nan 8.180 nan 0.000 0.564 194 L N -0.390 120.989 121.223 0.261 0.000 2.616 194 L HA 0.371 4.726 4.340 0.025 0.000 0.229 194 L C 1.369 178.294 176.870 0.092 0.000 1.110 194 L CA -0.043 54.892 54.840 0.158 0.000 0.884 194 L CB -0.881 41.258 42.059 0.133 0.000 1.115 194 L HN -0.113 nan 8.230 nan 0.000 0.481 195 G N 0.000 108.840 108.800 0.067 0.000 5.446 195 G HA2 0.000 3.975 3.960 0.025 0.000 0.244 195 G HA3 0.000 3.975 3.960 0.025 0.000 0.244 195 G CA 0.000 45.120 45.100 0.034 0.000 0.502 195 G HN 0.000 nan 8.290 nan 0.000 0.925