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 1w3r_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 0.000 174.769 174.600 0.282 0.000 1.055 -20 S CA 0.000 58.321 58.200 0.202 0.000 1.107 -20 S CB 0.000 63.327 63.200 0.212 0.000 0.593 -19 Y N 1.863 122.284 120.300 0.202 0.000 2.053 -19 Y HA -0.209 4.357 4.550 0.026 0.000 0.277 -19 Y C 2.110 178.214 175.900 0.340 0.000 1.159 -19 Y CA 2.561 60.802 58.100 0.235 0.000 1.125 -19 Y CB -0.808 37.742 38.460 0.151 0.000 0.969 -19 Y HN 0.874 nan 8.280 nan 0.000 0.492 -18 Y N -0.006 120.368 120.300 0.122 0.000 2.139 -18 Y HA -0.386 4.180 4.550 0.026 0.000 0.282 -18 Y C 2.775 178.726 175.900 0.086 0.000 1.179 -18 Y CA 2.513 60.660 58.100 0.079 0.000 1.161 -18 Y CB -0.890 37.681 38.460 0.185 0.000 0.970 -18 Y HN 0.492 nan 8.280 nan 0.000 0.511 -17 H N -1.931 117.244 119.070 0.174 0.000 2.333 -17 H HA -0.137 4.435 4.556 0.026 0.000 0.302 -17 H C 2.324 177.702 175.328 0.085 0.000 1.075 -17 H CA 2.023 58.145 56.048 0.123 0.000 1.348 -17 H CB -0.478 29.377 29.762 0.154 0.000 1.393 -17 H HN 0.528 nan 8.280 nan 0.000 0.509 -16 H N -1.010 118.156 119.070 0.160 0.000 2.289 -16 H HA -0.238 4.334 4.556 0.026 0.000 0.296 -16 H C 2.320 177.676 175.328 0.046 0.000 1.091 -16 H CA 2.436 58.559 56.048 0.124 0.000 1.274 -16 H CB -0.482 29.355 29.762 0.124 0.000 1.364 -16 H HN 0.503 nan 8.280 nan 0.000 0.490 -15 H N -0.737 118.135 119.070 -0.331 0.000 2.387 -15 H HA -0.138 4.433 4.556 0.026 0.000 0.299 -15 H C 2.447 177.588 175.328 -0.312 0.000 1.090 -15 H CA 1.999 57.788 56.048 -0.430 0.000 1.332 -15 H CB -0.522 28.787 29.762 -0.755 0.000 1.386 -15 H HN 0.521 nan 8.280 nan 0.000 0.516 -14 H N -0.862 117.919 119.070 -0.480 0.000 2.353 -14 H HA -0.156 4.415 4.556 0.026 0.000 0.300 -14 H C 2.014 177.129 175.328 -0.355 0.000 1.090 -14 H CA 1.965 57.733 56.048 -0.467 0.000 1.327 -14 H CB -0.230 29.269 29.762 -0.438 0.000 1.383 -14 H HN 0.556 nan 8.280 nan 0.000 0.508 -13 H N -0.412 118.493 119.070 -0.275 0.000 2.321 -13 H HA -0.108 4.464 4.556 0.026 0.000 0.300 -13 H C 2.414 177.536 175.328 -0.343 0.000 1.087 -13 H CA 1.970 57.845 56.048 -0.289 0.000 1.319 -13 H CB -0.104 29.484 29.762 -0.289 0.000 1.379 -13 H HN 0.374 nan 8.280 nan 0.000 0.501 -12 H N -0.319 118.563 119.070 -0.313 0.000 2.423 -12 H HA -0.030 4.541 4.556 0.026 0.000 0.297 -12 H C 0.860 175.982 175.328 -0.344 0.000 1.075 -12 H CA 0.964 56.821 56.048 -0.319 0.000 1.342 -12 H CB -0.005 29.571 29.762 -0.310 0.000 1.395 -12 H HN 0.245 nan 8.280 nan 0.000 0.530 3 D N 0.718 121.207 120.400 0.148 0.000 3.866 3 D HA -0.225 4.430 4.640 0.026 0.000 0.210 3 D C 1.295 177.678 176.300 0.140 0.000 1.279 3 D CA 2.567 56.644 54.000 0.127 0.000 0.868 3 D CB -0.515 40.353 40.800 0.113 0.000 0.938 3 D HN 0.535 nan 8.370 nan 0.000 0.571 4 F N -0.199 119.732 119.950 -0.032 0.000 2.120 4 F HA -0.233 4.310 4.527 0.026 0.000 0.300 4 F C 2.002 177.626 175.800 -0.293 0.000 1.095 4 F CA 1.441 59.317 58.000 -0.207 0.000 1.249 4 F CB -0.590 38.201 39.000 -0.349 0.000 0.995 4 F HN 0.088 nan 8.300 nan 0.000 0.480 5 Y N -0.527 119.733 120.300 -0.066 0.000 2.457 5 Y HA 0.142 4.708 4.550 0.026 0.000 0.263 5 Y C 0.598 176.437 175.900 -0.102 0.000 1.164 5 Y CA -0.641 57.358 58.100 -0.167 0.000 1.274 5 Y CB -0.332 38.092 38.460 -0.060 0.000 1.097 5 Y HN -0.136 nan 8.280 nan 0.000 0.523 6 D N 0.489 120.917 120.400 0.046 0.000 2.387 6 D HA 0.212 4.868 4.640 0.026 0.000 0.251 6 D C -2.169 174.125 176.300 -0.010 0.000 1.141 6 D CA -1.689 52.331 54.000 0.033 0.000 0.987 6 D CB 0.156 40.987 40.800 0.051 0.000 1.116 6 D HN -0.094 nan 8.370 nan 0.000 0.491 7 P HA 0.133 nan 4.420 nan 0.000 0.265 7 P C -0.393 176.896 177.300 -0.018 0.000 1.193 7 P CA 0.188 63.279 63.100 -0.014 0.000 0.765 7 P CB 0.390 32.087 31.700 -0.005 0.000 0.823 8 R N 0.647 121.130 120.500 -0.029 0.000 2.774 8 R HA 0.479 4.834 4.340 0.026 0.000 0.272 8 R C -0.982 175.304 176.300 -0.023 0.000 1.000 8 R CA -1.015 55.070 56.100 -0.025 0.000 0.906 8 R CB 1.388 31.666 30.300 -0.037 0.000 1.227 8 R HN 0.192 nan 8.270 nan 0.000 0.468 9 E N 2.248 122.439 120.200 -0.015 0.000 2.316 9 E HA 0.130 4.495 4.350 0.026 0.000 0.275 9 E C -0.478 176.111 176.600 -0.017 0.000 1.029 9 E CA -0.342 56.050 56.400 -0.013 0.000 0.871 9 E CB 1.174 30.870 29.700 -0.007 0.000 1.022 9 E HN 0.511 nan 8.360 nan 0.000 0.418 10 R N 0.588 121.077 120.500 -0.019 0.000 2.561 10 R HA 0.310 4.666 4.340 0.026 0.000 0.297 10 R C -0.654 175.637 176.300 -0.015 0.000 0.969 10 R CA -0.805 55.283 56.100 -0.020 0.000 0.879 10 R CB 0.902 31.185 30.300 -0.028 0.000 1.178 10 R HN 0.103 nan 8.270 nan 0.000 0.445 11 D N 4.560 124.952 120.400 -0.012 0.000 2.358 11 D HA 0.105 4.760 4.640 0.026 0.000 0.258 11 D C -1.245 175.047 176.300 -0.012 0.000 1.223 11 D CA -2.032 51.962 54.000 -0.009 0.000 0.886 11 D CB 1.298 42.094 40.800 -0.007 0.000 1.120 11 D HN 0.464 nan 8.370 nan 0.000 0.482 12 P HA -0.119 nan 4.420 nan 0.000 0.228 12 P C 1.069 178.363 177.300 -0.010 0.000 1.151 12 P CA 0.600 63.693 63.100 -0.011 0.000 0.770 12 P CB 0.106 31.801 31.700 -0.008 0.000 0.786 13 S N -1.458 114.237 115.700 -0.009 0.000 2.489 13 S HA 0.021 4.507 4.470 0.026 0.000 0.228 13 S C 0.950 175.541 174.600 -0.014 0.000 0.995 13 S CA -0.097 58.099 58.200 -0.007 0.000 0.934 13 S CB -1.109 62.090 63.200 -0.003 0.000 0.771 13 S HN -0.096 nan 8.310 nan 0.000 0.522 14 V N 2.739 122.641 119.914 -0.020 0.000 2.715 14 V HA 0.253 4.389 4.120 0.026 0.000 0.299 14 V C 0.927 176.996 176.094 -0.042 0.000 1.054 14 V CA -0.426 61.855 62.300 -0.033 0.000 1.077 14 V CB 1.066 32.870 31.823 -0.032 0.000 0.972 14 V HN 0.504 nan 8.190 nan 0.000 0.484 15 S N 3.909 119.571 115.700 -0.064 0.000 2.593 15 S HA -0.018 4.468 4.470 0.026 0.000 0.300 15 S C 1.172 175.736 174.600 -0.060 0.000 1.267 15 S CA -0.056 58.098 58.200 -0.076 0.000 1.065 15 S CB 0.002 63.123 63.200 -0.131 0.000 0.807 15 S HN 0.674 nan 8.310 nan 0.000 0.499 16 R N 3.115 123.588 120.500 -0.045 0.000 2.334 16 R HA 0.139 4.494 4.340 0.026 0.000 0.216 16 R C 0.333 176.614 176.300 -0.032 0.000 0.905 16 R CA 0.032 56.111 56.100 -0.034 0.000 1.064 16 R CB 0.042 30.328 30.300 -0.023 0.000 1.046 16 R HN 0.626 nan 8.270 nan 0.000 0.508 17 R N 2.124 122.598 120.500 -0.044 0.000 2.623 17 R HA 0.086 4.441 4.340 0.026 0.000 0.271 17 R C -1.907 174.372 176.300 -0.035 0.000 1.043 17 R CA -1.054 55.023 56.100 -0.039 0.000 1.083 17 R CB -0.124 30.143 30.300 -0.055 0.000 0.974 17 R HN 0.010 nan 8.270 nan 0.000 0.436 18 P HA -0.067 nan 4.420 nan 0.000 0.273 18 P C -0.763 176.529 177.300 -0.014 0.000 1.250 18 P CA -0.159 62.936 63.100 -0.009 0.000 0.793 18 P CB 0.475 32.176 31.700 0.002 0.000 1.011 19 Q N 0.171 119.969 119.800 -0.004 0.000 2.457 19 Q HA -0.265 4.091 4.340 0.026 0.000 0.283 19 Q C -0.051 175.948 176.000 -0.003 0.000 1.234 19 Q CA 0.515 56.321 55.803 0.005 0.000 0.877 19 Q CB -1.991 26.755 28.738 0.012 0.000 1.250 19 Q HN 0.501 nan 8.270 nan 0.000 0.481 20 N N -1.558 117.125 118.700 -0.029 0.000 2.753 20 N HA -0.183 4.572 4.740 0.026 0.000 0.251 20 N C -0.331 175.096 175.510 -0.138 0.000 1.097 20 N CA 1.645 54.652 53.050 -0.071 0.000 0.786 20 N CB -0.607 37.866 38.487 -0.023 0.000 1.137 20 N HN 0.493 nan 8.380 nan 0.000 0.566 21 R N 0.650 121.081 120.500 -0.116 0.000 2.694 21 R HA 0.210 4.566 4.340 0.026 0.000 0.268 21 R C 0.655 176.800 176.300 -0.259 0.000 1.061 21 R CA 0.227 56.239 56.100 -0.146 0.000 1.133 21 R CB 0.505 30.765 30.300 -0.066 0.000 1.020 21 R HN 0.079 nan 8.270 nan 0.000 0.475 22 Q N 0.281 119.887 119.800 -0.323 0.000 2.458 22 Q HA 0.262 4.617 4.340 0.026 0.000 0.282 22 Q C -0.429 175.476 176.000 -0.158 0.000 1.106 22 Q CA -0.677 54.857 55.803 -0.448 0.000 0.814 22 Q CB 2.077 30.136 28.738 -1.133 0.000 1.425 22 Q HN 0.775 nan 8.270 nan 0.000 0.437 23 S N -0.199 115.457 115.700 -0.073 0.000 2.584 23 S HA 0.091 4.577 4.470 0.026 0.000 0.270 23 S C 0.463 175.146 174.600 0.139 0.000 1.346 23 S CA -0.260 57.978 58.200 0.063 0.000 1.018 23 S CB 0.580 63.829 63.200 0.082 0.000 0.899 23 S HN 0.454 nan 8.310 nan 0.000 0.542 24 D N 0.762 121.283 120.400 0.203 0.000 2.178 24 D HA -0.114 4.542 4.640 0.026 0.000 0.201 24 D C 1.654 178.100 176.300 0.243 0.000 0.980 24 D CA 1.355 55.555 54.000 0.332 0.000 0.842 24 D CB -0.189 40.907 40.800 0.495 0.000 0.948 24 D HN 0.741 nan 8.370 nan 0.000 0.472 25 E N 0.326 120.648 120.200 0.203 0.000 2.077 25 E HA -0.159 4.206 4.350 0.026 0.000 0.193 25 E C 1.797 178.466 176.600 0.115 0.000 0.989 25 E CA 0.827 57.323 56.400 0.159 0.000 0.800 25 E CB -0.406 29.375 29.700 0.135 0.000 0.746 25 E HN 0.414 nan 8.360 nan 0.000 0.452 26 W N 0.289 121.545 121.300 -0.072 0.000 2.363 26 W HA -0.102 4.572 4.660 0.023 0.000 0.296 26 W C 1.770 178.158 176.519 -0.218 0.000 1.212 26 W CA 1.524 58.796 57.345 -0.122 0.000 1.260 26 W CB -0.149 29.244 29.460 -0.111 0.000 1.131 26 W HN 0.054 nan 8.180 nan 0.000 0.530 27 I N 0.437 120.992 120.570 -0.026 0.000 2.179 27 I HA -0.325 3.860 4.170 0.026 0.000 0.242 27 I C 2.793 178.513 176.117 -0.662 0.000 1.088 27 I CA 1.752 62.757 61.300 -0.492 0.000 1.357 27 I CB -0.772 36.590 38.000 -1.064 0.000 1.051 27 I HN -0.025 nan 8.210 nan 0.000 0.409 28 R N 1.097 121.318 120.500 -0.464 0.000 2.083 28 R HA -0.216 4.139 4.340 0.026 0.000 0.237 28 R C 2.057 178.318 176.300 -0.065 0.000 1.137 28 R CA 1.764 57.806 56.100 -0.097 0.000 0.951 28 R CB -0.191 30.261 30.300 0.253 0.000 0.851 28 R HN 0.302 nan 8.270 nan 0.000 0.434 29 E N 0.884 120.993 120.200 -0.153 0.000 2.106 29 E HA -0.184 4.181 4.350 0.026 0.000 0.192 29 E C 2.049 178.476 176.600 -0.288 0.000 0.984 29 E CA 0.807 57.100 56.400 -0.179 0.000 0.806 29 E CB -0.328 29.253 29.700 -0.198 0.000 0.750 29 E HN 0.396 nan 8.360 nan 0.000 0.458 30 L N 0.526 121.450 121.223 -0.497 0.000 2.046 30 L HA -0.137 4.219 4.340 0.026 0.000 0.208 30 L C 2.348 179.062 176.870 -0.260 0.000 1.077 30 L CA 0.964 55.491 54.840 -0.521 0.000 0.747 30 L CB -0.157 41.411 42.059 -0.818 0.000 0.896 30 L HN 0.075 nan 8.230 nan 0.000 0.432 31 L N -0.754 120.332 121.223 -0.228 0.000 2.083 31 L HA -0.243 4.112 4.340 0.026 0.000 0.209 31 L C 2.443 179.428 176.870 0.191 0.000 1.083 31 L CA 1.139 55.956 54.840 -0.038 0.000 0.752 31 L CB -0.460 41.421 42.059 -0.297 0.000 0.899 31 L HN 0.330 nan 8.230 nan 0.000 0.433 32 L N -0.152 121.159 121.223 0.146 0.000 2.141 32 L HA -0.155 4.200 4.340 0.026 0.000 0.209 32 L C 2.689 179.567 176.870 0.013 0.000 1.094 32 L CA 1.105 56.022 54.840 0.128 0.000 0.763 32 L CB -0.394 41.726 42.059 0.101 0.000 0.908 32 L HN 0.392 nan 8.230 nan 0.000 0.437 33 R N 0.116 120.593 120.500 -0.038 0.000 2.280 33 R HA 0.159 4.515 4.340 0.026 0.000 0.195 33 R C 1.012 177.277 176.300 -0.057 0.000 0.935 33 R CA 0.372 56.430 56.100 -0.071 0.000 1.033 33 R CB -0.287 29.946 30.300 -0.111 0.000 0.964 33 R HN 0.119 nan 8.270 nan 0.000 0.489 34 G N 0.242 109.049 108.800 0.012 0.000 2.572 34 G HA2 0.281 4.257 3.960 0.026 0.000 0.261 34 G HA3 0.281 4.257 3.960 0.026 0.000 0.261 34 G C 0.342 175.204 174.900 -0.063 0.000 1.197 34 G CA 0.101 45.255 45.100 0.091 0.000 0.870 34 G HN 0.260 nan 8.290 nan 0.000 0.548 35 T N -2.593 111.951 114.554 -0.017 0.000 2.993 35 T HA 0.311 4.677 4.350 0.026 0.000 0.260 35 T C 0.463 175.173 174.700 0.015 0.000 0.939 35 T CA -0.125 61.846 62.100 -0.215 0.000 0.886 35 T CB 0.334 69.095 68.868 -0.179 0.000 1.209 35 T HN 0.247 nan 8.240 nan 0.000 0.518 36 I N 2.227 122.939 120.570 0.238 0.000 2.474 36 I HA 0.819 5.004 4.170 0.026 0.000 0.294 36 I C -0.196 176.056 176.117 0.224 0.000 1.005 36 I CA -1.095 60.341 61.300 0.226 0.000 1.113 36 I CB 1.314 39.362 38.000 0.081 0.000 1.289 36 I HN 0.383 nan 8.210 nan 0.000 0.436 37 A N 6.323 129.202 122.820 0.098 0.000 2.527 37 A HA 0.888 5.223 4.320 0.026 0.000 0.293 37 A C -0.748 176.756 177.584 -0.132 0.000 1.117 37 A CA -0.737 51.204 52.037 -0.160 0.000 0.723 37 A CB 1.662 20.378 19.000 -0.473 0.000 1.313 37 A HN 0.640 nan 8.150 nan 0.000 0.411 38 R N -0.431 119.972 120.500 -0.163 0.000 2.460 38 R HA 0.647 5.002 4.340 0.026 0.000 0.303 38 R C -1.137 175.046 176.300 -0.195 0.000 0.968 38 R CA -0.301 55.712 56.100 -0.146 0.000 0.889 38 R CB 1.832 32.074 30.300 -0.097 0.000 1.123 38 R HN 0.444 nan 8.270 nan 0.000 0.455 39 V N 1.794 121.587 119.914 -0.202 0.000 2.495 39 V HA 0.775 4.911 4.120 0.026 0.000 0.298 39 V C -0.521 175.517 176.094 -0.093 0.000 1.031 39 V CA -0.978 61.191 62.300 -0.219 0.000 0.871 39 V CB 1.865 33.432 31.823 -0.426 0.000 0.988 39 V HN 0.874 nan 8.190 nan 0.000 0.432 40 A N 3.409 126.197 122.820 -0.053 0.000 2.318 40 A HA 0.924 5.260 4.320 0.026 0.000 0.317 40 A C 0.025 177.618 177.584 0.015 0.000 1.159 40 A CA -0.299 51.747 52.037 0.016 0.000 0.799 40 A CB 1.335 20.350 19.000 0.024 0.000 1.194 40 A HN 0.991 nan 8.150 nan 0.000 0.479 41 T N -0.269 114.295 114.554 0.016 0.000 2.865 41 T HA 0.733 5.098 4.350 0.026 0.000 0.294 41 T C -0.661 173.883 174.700 -0.261 0.000 1.119 41 T CA -0.781 61.259 62.100 -0.100 0.000 1.007 41 T CB 0.943 69.732 68.868 -0.131 0.000 1.225 41 T HN 0.449 nan 8.240 nan 0.000 0.515 42 L N 1.086 122.031 121.223 -0.462 0.000 2.296 42 L HA 0.615 4.970 4.340 0.026 0.000 0.286 42 L C -1.143 175.199 176.870 -0.880 0.000 1.023 42 L CA -0.779 53.770 54.840 -0.485 0.000 0.812 42 L CB 1.056 42.957 42.059 -0.263 0.000 1.223 42 L HN 0.679 nan 8.230 nan 0.000 0.421 43 W N 1.208 122.105 121.300 -0.671 0.000 2.781 43 W HA 0.450 5.125 4.660 0.025 0.000 0.345 43 W C -0.016 176.365 176.519 -0.229 0.000 1.085 43 W CA -0.498 56.484 57.345 -0.605 0.000 1.198 43 W CB 1.435 30.236 29.460 -1.099 0.000 1.423 43 W HN 0.375 nan 8.180 nan 0.000 0.532 44 Q N 1.346 121.251 119.800 0.175 0.000 2.296 44 Q HA 0.463 4.818 4.340 0.026 0.000 0.262 44 Q C 0.431 176.688 176.000 0.429 0.000 0.981 44 Q CA 0.172 56.119 55.803 0.241 0.000 0.905 44 Q CB 0.686 29.514 28.738 0.151 0.000 1.186 44 Q HN 0.688 nan 8.270 nan 0.000 0.399 45 G N 1.913 110.979 108.800 0.444 0.000 2.568 45 G HA2 0.037 4.013 3.960 0.026 0.000 0.293 45 G HA3 0.037 4.013 3.960 0.026 0.000 0.293 45 G C 0.101 175.067 174.900 0.111 0.000 1.347 45 G CA -0.326 44.945 45.100 0.285 0.000 1.039 45 G HN 0.880 nan 8.290 nan 0.000 0.523 46 E N -0.581 119.625 120.200 0.010 0.000 2.106 46 E HA -0.159 4.206 4.350 0.026 0.000 0.192 46 E C 1.401 178.006 176.600 0.008 0.000 0.984 46 E CA 1.495 57.901 56.400 0.010 0.000 0.806 46 E CB 0.068 29.753 29.700 -0.024 0.000 0.750 46 E HN 0.522 nan 8.360 nan 0.000 0.458 47 D N -1.428 118.966 120.400 -0.010 0.000 2.328 47 D HA 0.053 4.708 4.640 0.026 0.000 0.226 47 D C 1.202 177.514 176.300 0.021 0.000 1.066 47 D CA 0.739 54.738 54.000 -0.000 0.000 0.861 47 D CB 0.220 41.011 40.800 -0.016 0.000 0.912 47 D HN 0.318 nan 8.370 nan 0.000 0.521 48 G N -0.483 108.343 108.800 0.043 0.000 2.179 48 G HA2 -0.209 3.767 3.960 0.026 0.000 0.260 48 G HA3 -0.209 3.767 3.960 0.026 0.000 0.260 48 G C 0.500 175.441 174.900 0.069 0.000 0.977 48 G CA 0.187 45.321 45.100 0.056 0.000 0.641 48 G HN 0.857 nan 8.290 nan 0.000 0.533 49 A N 0.227 123.090 122.820 0.072 0.000 2.340 49 A HA 0.886 5.222 4.320 0.026 0.000 0.268 49 A C 0.893 178.579 177.584 0.169 0.000 1.100 49 A CA 0.864 52.954 52.037 0.088 0.000 0.803 49 A CB 0.702 19.739 19.000 0.063 0.000 1.043 49 A HN 2.068 nan 8.150 nan 0.000 0.488 50 A N 1.183 124.088 122.820 0.142 0.000 2.462 50 A HA 0.572 4.908 4.320 0.026 0.000 0.243 50 A C -0.179 177.587 177.584 0.304 0.000 1.076 50 A CA 0.304 52.440 52.037 0.165 0.000 0.773 50 A CB -0.518 18.511 19.000 0.048 0.000 1.010 50 A HN 1.748 nan 8.150 nan 0.000 0.493 51 F N 0.695 120.676 119.950 0.052 0.000 2.631 51 F HA 0.780 5.309 4.527 0.003 0.000 0.308 51 F C -3.118 172.758 175.800 0.128 0.000 1.097 51 F CA -2.667 55.390 58.000 0.096 0.000 0.952 51 F CB 2.003 41.082 39.000 0.131 0.000 1.307 51 F HN 0.334 nan 8.300 nan 0.000 0.450 52 P HA 0.286 nan 4.420 nan 0.000 0.290 52 P C -1.154 176.286 177.300 0.234 0.000 1.276 52 P CA -0.094 63.035 63.100 0.048 0.000 0.808 52 P CB 1.016 32.780 31.700 0.107 0.000 0.966 53 F N 2.056 121.979 119.950 -0.044 0.000 2.370 53 F HA 0.431 4.984 4.527 0.043 0.000 0.324 53 F C 0.998 176.793 175.800 -0.008 0.000 1.116 53 F CA -1.315 56.666 58.000 -0.032 0.000 1.123 53 F CB 0.320 39.304 39.000 -0.027 0.000 1.238 53 F HN 0.109 nan 8.300 nan 0.000 0.536 54 I N 1.520 122.179 120.570 0.148 0.000 2.439 54 I HA 0.258 4.444 4.170 0.026 0.000 0.285 54 I C -0.713 175.410 176.117 0.010 0.000 1.021 54 I CA -0.293 61.041 61.300 0.058 0.000 1.091 54 I CB 1.808 39.824 38.000 0.027 0.000 1.242 54 I HN 0.376 nan 8.210 nan 0.000 0.439 55 T N 7.143 121.692 114.554 -0.008 0.000 2.809 55 T HA 0.378 4.744 4.350 0.026 0.000 0.296 55 T C -2.608 172.050 174.700 -0.071 0.000 1.015 55 T CA -1.448 60.630 62.100 -0.037 0.000 0.954 55 T CB 1.391 70.245 68.868 -0.023 0.000 0.950 55 T HN 0.255 nan 8.240 nan 0.000 0.450 56 P HA 0.474 nan 4.420 nan 0.000 0.276 56 P C -1.193 176.080 177.300 -0.044 0.000 1.235 56 P CA -0.585 62.486 63.100 -0.049 0.000 0.772 56 P CB 0.596 32.279 31.700 -0.028 0.000 0.871 57 L N 0.088 121.289 121.223 -0.036 0.000 2.720 57 L HA 0.855 5.210 4.340 0.026 0.000 0.261 57 L C -0.508 176.403 176.870 0.068 0.000 1.046 57 L CA -1.812 53.021 54.840 -0.012 0.000 0.886 57 L CB 0.229 42.259 42.059 -0.049 0.000 1.493 57 L HN 0.269 nan 8.230 nan 0.000 0.407 58 A N 0.320 123.186 122.820 0.076 0.000 2.445 58 A HA 0.636 4.972 4.320 0.026 0.000 0.242 58 A C -0.804 176.920 177.584 0.232 0.000 1.075 58 A CA 0.391 52.496 52.037 0.112 0.000 0.777 58 A CB -0.200 18.849 19.000 0.080 0.000 1.013 58 A HN 1.306 nan 8.150 nan 0.000 0.493 59 Y N -1.659 118.696 120.300 0.091 0.000 2.625 59 Y HA 0.755 5.323 4.550 0.031 0.000 0.338 59 Y C -0.520 175.464 175.900 0.139 0.000 1.123 59 Y CA -0.854 57.342 58.100 0.160 0.000 1.046 59 Y CB 1.089 39.635 38.460 0.143 0.000 1.299 59 Y HN 1.032 nan 8.280 nan 0.000 0.464 60 A N 1.834 124.675 122.820 0.034 0.000 2.422 60 A HA 0.546 4.882 4.320 0.026 0.000 0.302 60 A C -2.414 175.367 177.584 0.327 0.000 1.041 60 A CA -0.697 51.314 52.037 -0.043 0.000 0.708 60 A CB 0.941 19.933 19.000 -0.013 0.000 1.257 60 A HN 0.811 nan 8.150 nan 0.000 0.414 61 Y N 2.494 122.919 120.300 0.207 0.000 2.359 61 Y HA 0.453 5.019 4.550 0.027 0.000 0.334 61 Y C 0.297 176.274 175.900 0.128 0.000 1.058 61 Y CA -0.586 57.654 58.100 0.233 0.000 1.244 61 Y CB 0.611 39.226 38.460 0.259 0.000 1.187 61 Y HN 0.594 nan 8.280 nan 0.000 0.510 62 R N 8.667 129.107 120.500 -0.099 0.000 2.332 62 R HA 0.210 4.566 4.340 0.026 0.000 0.306 62 R C -2.058 173.970 176.300 -0.454 0.000 1.117 62 R CA -1.690 54.269 56.100 -0.236 0.000 1.108 62 R CB 0.890 31.159 30.300 -0.052 0.000 1.126 62 R HN 0.504 nan 8.270 nan 0.000 0.548 63 P HA -0.227 nan 4.420 nan 0.000 0.215 63 P C 1.048 178.241 177.300 -0.178 0.000 1.153 63 P CA 1.242 63.984 63.100 -0.596 0.000 0.853 63 P CB 0.412 31.850 31.700 -0.437 0.000 0.788 64 E N -0.122 119.997 120.200 -0.135 0.000 2.077 64 E HA -0.230 4.135 4.350 0.026 0.000 0.193 64 E C 2.047 178.624 176.600 -0.039 0.000 0.989 64 E CA 1.140 57.502 56.400 -0.062 0.000 0.800 64 E CB -0.198 29.471 29.700 -0.051 0.000 0.746 64 E HN 0.125 nan 8.360 nan 0.000 0.452 65 Q N -0.779 118.996 119.800 -0.041 0.000 2.297 65 Q HA 0.059 4.415 4.340 0.026 0.000 0.204 65 Q C 1.038 177.045 176.000 0.011 0.000 0.962 65 Q CA 0.950 56.745 55.803 -0.013 0.000 0.879 65 Q CB 0.306 29.040 28.738 -0.006 0.000 0.947 65 Q HN 0.450 nan 8.270 nan 0.000 0.462 66 G N 1.560 110.377 108.800 0.028 0.000 2.256 66 G HA2 -0.227 3.748 3.960 0.026 0.000 0.272 66 G HA3 -0.227 3.748 3.960 0.026 0.000 0.272 66 G C -0.675 174.309 174.900 0.140 0.000 1.076 66 G CA 0.418 45.572 45.100 0.090 0.000 0.882 66 G HN 0.480 nan 8.290 nan 0.000 0.497 67 D N -1.468 119.046 120.400 0.189 0.000 2.664 67 D HA 0.754 5.410 4.640 0.026 0.000 0.292 67 D C -0.396 176.100 176.300 0.326 0.000 1.214 67 D CA -1.027 53.097 54.000 0.207 0.000 0.932 67 D CB 0.812 41.679 40.800 0.112 0.000 1.420 67 D HN 0.325 nan 8.370 nan 0.000 0.471 68 L N -0.330 121.067 121.223 0.291 0.000 2.401 68 L HA 0.732 5.087 4.340 0.026 0.000 0.266 68 L C -0.457 176.586 176.870 0.288 0.000 0.991 68 L CA -1.145 53.918 54.840 0.372 0.000 0.818 68 L CB 2.194 44.486 42.059 0.388 0.000 1.321 68 L HN 0.536 nan 8.230 nan 0.000 0.413 69 V N -0.317 119.772 119.914 0.292 0.000 2.769 69 V HA 0.855 4.990 4.120 0.026 0.000 0.312 69 V C -1.218 175.055 176.094 0.299 0.000 1.061 69 V CA -0.676 61.713 62.300 0.150 0.000 0.931 69 V CB 1.595 33.472 31.823 0.091 0.000 1.010 69 V HN 0.750 nan 8.190 nan 0.000 0.433 70 Y N 0.897 121.356 120.300 0.266 0.000 2.656 70 Y HA 0.857 5.422 4.550 0.025 0.000 0.334 70 Y C -0.790 175.318 175.900 0.348 0.000 1.179 70 Y CA -1.229 57.032 58.100 0.269 0.000 1.050 70 Y CB 0.965 39.556 38.460 0.219 0.000 1.308 70 Y HN 1.099 nan 8.280 nan 0.000 0.456 71 H N -1.230 118.083 119.070 0.405 0.000 2.622 71 H HA 0.861 5.434 4.556 0.027 0.000 0.363 71 H C -1.214 174.363 175.328 0.416 0.000 1.151 71 H CA -0.765 55.493 56.048 0.350 0.000 1.184 71 H CB 2.470 32.339 29.762 0.178 0.000 1.643 71 H HN 0.956 nan 8.280 nan 0.000 0.531 72 T N 1.777 116.600 114.554 0.448 0.000 3.159 72 T HA 0.191 4.557 4.350 0.026 0.000 0.343 72 T C -0.690 174.219 174.700 0.348 0.000 1.364 72 T CA -0.875 61.407 62.100 0.303 0.000 1.102 72 T CB 0.855 69.872 68.868 0.249 0.000 1.263 72 T HN 0.747 nan 8.240 nan 0.000 0.477 73 N N 2.091 120.929 118.700 0.228 0.000 2.270 73 N HA 0.190 4.945 4.740 0.026 0.000 0.198 73 N C 0.156 175.748 175.510 0.137 0.000 1.117 73 N CA 0.036 53.201 53.050 0.191 0.000 0.845 73 N CB 0.450 39.022 38.487 0.142 0.000 0.980 73 N HN 0.441 nan 8.380 nan 0.000 0.486 74 V N 1.876 121.866 119.914 0.126 0.000 2.479 74 V HA 0.167 4.303 4.120 0.026 0.000 0.281 74 V C 0.539 176.665 176.094 0.054 0.000 1.031 74 V CA -0.285 62.049 62.300 0.056 0.000 1.038 74 V CB 0.425 32.269 31.823 0.034 0.000 0.981 74 V HN 0.033 nan 8.190 nan 0.000 0.478 75 V N 2.655 122.511 119.914 -0.096 0.000 3.160 75 V HA 1.079 5.214 4.120 0.026 0.000 0.310 75 V C 0.198 175.875 176.094 -0.695 0.000 1.181 75 V CA -0.061 62.004 62.300 -0.392 0.000 1.047 75 V CB 1.624 33.373 31.823 -0.124 0.000 1.068 75 V HN 0.811 nan 8.190 nan 0.000 0.441 76 G N 0.128 107.958 108.800 -1.618 0.000 3.008 76 G HA2 0.544 4.520 3.960 0.026 0.000 0.181 76 G HA3 0.544 4.520 3.960 0.026 0.000 0.181 76 G C 0.020 174.758 174.900 -0.270 0.000 1.309 76 G CA -0.434 44.155 45.100 -0.852 0.000 1.009 76 G HN 0.750 nan 8.290 nan 0.000 0.584 77 R N -1.220 119.305 120.500 0.042 0.000 2.062 77 R HA 0.350 4.705 4.340 0.026 0.000 0.213 77 R C 0.723 177.197 176.300 0.290 0.000 1.214 77 R CA 0.501 56.694 56.100 0.156 0.000 0.951 77 R CB -1.202 29.193 30.300 0.159 0.000 0.804 77 R HN 0.343 nan 8.270 nan 0.000 0.473 78 L N 1.585 122.991 121.223 0.305 0.000 2.325 78 L HA 0.494 4.849 4.340 0.026 0.000 0.278 78 L C 0.013 176.985 176.870 0.169 0.000 1.023 78 L CA -0.895 54.084 54.840 0.233 0.000 0.811 78 L CB 1.886 44.010 42.059 0.109 0.000 1.249 78 L HN 0.206 nan 8.230 nan 0.000 0.431 79 R N 1.365 121.746 120.500 -0.199 0.000 2.543 79 R HA 0.361 4.716 4.340 0.026 0.000 0.277 79 R C -0.012 176.080 176.300 -0.347 0.000 1.074 79 R CA -0.397 55.289 56.100 -0.689 0.000 1.076 79 R CB 0.653 30.433 30.300 -0.868 0.000 0.993 79 R HN 0.709 nan 8.270 nan 0.000 0.459 80 A N 4.083 126.687 122.820 -0.360 0.000 2.922 80 A HA 0.139 4.475 4.320 0.026 0.000 0.298 80 A C -0.232 177.249 177.584 -0.172 0.000 1.588 80 A CA -0.196 51.733 52.037 -0.179 0.000 1.288 80 A CB -0.519 18.409 19.000 -0.119 0.000 1.130 80 A HN 0.810 nan 8.150 nan 0.000 0.557 81 N N 0.857 119.473 118.700 -0.140 0.000 2.635 81 N HA 0.370 5.126 4.740 0.026 0.000 0.260 81 N C -1.318 174.151 175.510 -0.069 0.000 1.078 81 N CA -0.174 52.810 53.050 -0.111 0.000 1.012 81 N CB 1.620 40.015 38.487 -0.154 0.000 1.677 81 N HN 0.408 nan 8.380 nan 0.000 0.514 82 A N 1.955 124.750 122.820 -0.042 0.000 2.289 82 A HA 0.815 5.151 4.320 0.026 0.000 0.298 82 A C 0.832 178.407 177.584 -0.016 0.000 1.208 82 A CA 0.643 52.665 52.037 -0.025 0.000 0.845 82 A CB 0.254 19.242 19.000 -0.019 0.000 1.125 82 A HN 1.278 nan 8.150 nan 0.000 0.517 83 G N 1.243 110.039 108.800 -0.008 0.000 2.373 83 G HA2 -0.060 3.916 3.960 0.026 0.000 0.634 83 G HA3 -0.060 3.916 3.960 0.026 0.000 0.634 83 G C 0.077 174.988 174.900 0.017 0.000 1.267 83 G CA 0.045 45.147 45.100 0.003 0.000 1.008 83 G HN 0.652 nan 8.290 nan 0.000 0.497 84 Q N -0.535 119.279 119.800 0.023 0.000 2.354 84 Q HA 0.279 4.634 4.340 0.026 0.000 0.203 84 Q C 1.506 177.547 176.000 0.068 0.000 0.933 84 Q CA 0.807 56.636 55.803 0.042 0.000 0.901 84 Q CB 0.478 29.234 28.738 0.029 0.000 1.007 84 Q HN 0.888 nan 8.270 nan 0.000 0.495 85 G N 0.156 108.978 108.800 0.037 0.000 2.509 85 G HA2 0.416 4.392 3.960 0.026 0.000 0.328 85 G HA3 0.416 4.392 3.960 0.026 0.000 0.328 85 G C -1.068 173.842 174.900 0.017 0.000 1.194 85 G CA -0.512 44.587 45.100 -0.003 0.000 0.967 85 G HN 0.199 nan 8.290 nan 0.000 0.488 86 H N -1.102 117.946 119.070 -0.036 0.000 2.717 86 H HA 0.503 5.069 4.556 0.017 0.000 0.366 86 H C -2.985 172.304 175.328 -0.065 0.000 1.132 86 H CA -2.440 53.553 56.048 -0.093 0.000 1.180 86 H CB 1.341 30.990 29.762 -0.188 0.000 1.678 86 H HN 0.132 nan 8.280 nan 0.000 0.537 87 P HA 0.244 nan 4.420 nan 0.000 0.265 87 P C -0.805 176.514 177.300 0.032 0.000 1.193 87 P CA 0.353 63.452 63.100 -0.001 0.000 0.765 87 P CB 0.529 32.233 31.700 0.006 0.000 0.823 88 A N 2.398 125.240 122.820 0.036 0.000 2.486 88 A HA 0.667 5.002 4.320 0.026 0.000 0.300 88 A C -0.690 176.924 177.584 0.051 0.000 1.048 88 A CA -0.389 51.678 52.037 0.049 0.000 0.696 88 A CB 1.150 20.176 19.000 0.043 0.000 1.278 88 A HN 0.377 nan 8.150 nan 0.000 0.405 89 T N 2.005 116.567 114.554 0.014 0.000 2.824 89 T HA 0.621 4.987 4.350 0.026 0.000 0.280 89 T C -0.619 173.982 174.700 -0.165 0.000 0.995 89 T CA -0.208 61.833 62.100 -0.098 0.000 1.009 89 T CB 1.013 69.857 68.868 -0.040 0.000 0.955 89 T HN 0.701 nan 8.240 nan 0.000 0.452 90 L N 2.357 123.428 121.223 -0.254 0.000 2.386 90 L HA 0.698 5.054 4.340 0.026 0.000 0.271 90 L C -0.895 175.801 176.870 -0.289 0.000 0.993 90 L CA -0.541 54.149 54.840 -0.250 0.000 0.819 90 L CB 1.735 43.661 42.059 -0.220 0.000 1.294 90 L HN 0.494 nan 8.230 nan 0.000 0.414 91 E N 4.316 124.361 120.200 -0.260 0.000 2.234 91 E HA 0.499 4.864 4.350 0.026 0.000 0.266 91 E C -2.081 174.375 176.600 -0.239 0.000 0.877 91 E CA -0.562 55.703 56.400 -0.226 0.000 0.758 91 E CB 2.328 31.932 29.700 -0.160 0.000 1.170 91 E HN 0.454 nan 8.360 nan 0.000 0.415 92 V N 2.877 122.654 119.914 -0.228 0.000 2.531 92 V HA 0.514 4.650 4.120 0.026 0.000 0.301 92 V C -0.514 175.526 176.094 -0.091 0.000 1.034 92 V CA -0.641 61.543 62.300 -0.193 0.000 0.865 92 V CB 1.835 33.495 31.823 -0.271 0.000 0.995 92 V HN 0.694 nan 8.190 nan 0.000 0.424 93 S N 3.032 118.713 115.700 -0.032 0.000 2.569 93 S HA 0.614 5.100 4.470 0.026 0.000 0.280 93 S C -1.034 173.602 174.600 0.059 0.000 1.111 93 S CA -0.978 57.243 58.200 0.035 0.000 0.887 93 S CB 2.265 65.499 63.200 0.056 0.000 1.095 93 S HN 0.761 nan 8.310 nan 0.000 0.476 94 E N 1.520 121.792 120.200 0.120 0.000 2.129 94 E HA 0.414 4.780 4.350 0.026 0.000 0.268 94 E C -0.990 175.823 176.600 0.356 0.000 0.900 94 E CA -0.520 55.982 56.400 0.170 0.000 0.755 94 E CB 1.016 30.745 29.700 0.048 0.000 1.117 94 E HN 0.331 nan 8.360 nan 0.000 0.410 95 I N 2.916 123.632 120.570 0.244 0.000 2.339 95 I HA 0.313 4.498 4.170 0.026 0.000 0.290 95 I C 0.862 177.011 176.117 0.054 0.000 0.994 95 I CA -0.148 61.229 61.300 0.128 0.000 1.191 95 I CB 1.035 39.040 38.000 0.007 0.000 1.343 95 I HN 0.616 nan 8.210 nan 0.000 0.458 96 G N 6.154 114.807 108.800 -0.244 0.000 3.022 96 G HA2 0.289 4.265 3.960 0.026 0.000 0.157 96 G HA3 0.289 4.265 3.960 0.026 0.000 0.157 96 G C -0.116 174.560 174.900 -0.373 0.000 1.468 96 G CA -0.114 44.741 45.100 -0.407 0.000 1.058 96 G HN 0.465 nan 8.290 nan 0.000 0.581 97 Q N -0.438 119.127 119.800 -0.391 0.000 2.260 97 Q HA 0.368 4.723 4.340 0.026 0.000 0.242 97 Q C -0.997 174.834 176.000 -0.282 0.000 0.932 97 Q CA -0.440 55.227 55.803 -0.225 0.000 0.891 97 Q CB 1.464 30.140 28.738 -0.102 0.000 1.222 97 Q HN 0.313 nan 8.270 nan 0.000 0.453 98 F N 1.066 120.981 119.950 -0.058 0.000 2.484 98 F HA 0.133 4.674 4.527 0.025 0.000 0.360 98 F C 0.512 176.291 175.800 -0.035 0.000 1.101 98 F CA -0.005 57.971 58.000 -0.040 0.000 1.251 98 F CB 0.382 39.381 39.000 -0.003 0.000 1.132 98 F HN 0.189 nan 8.300 nan 0.000 0.570 99 L N 6.309 127.612 121.223 0.133 0.000 2.295 99 L HA 0.377 4.733 4.340 0.026 0.000 0.281 99 L C -2.242 174.645 176.870 0.028 0.000 1.018 99 L CA -2.138 52.729 54.840 0.045 0.000 0.841 99 L CB 1.116 43.157 42.059 -0.029 0.000 1.218 99 L HN 0.354 nan 8.230 nan 0.000 0.424 100 P HA 0.163 nan 4.420 nan 0.000 0.272 100 P C -0.611 176.603 177.300 -0.143 0.000 1.223 100 P CA -0.194 62.824 63.100 -0.138 0.000 0.784 100 P CB 1.807 33.411 31.700 -0.160 0.000 0.923 101 S N 0.655 116.220 115.700 -0.225 0.000 2.550 101 S HA 0.292 4.777 4.470 0.026 0.000 0.270 101 S C 0.640 175.111 174.600 -0.215 0.000 1.145 101 S CA -0.702 57.398 58.200 -0.167 0.000 0.852 101 S CB 0.604 63.733 63.200 -0.118 0.000 1.119 101 S HN 0.515 nan 8.310 nan 0.000 0.465 102 N N 1.523 120.141 118.700 -0.137 0.000 2.461 102 N HA 0.058 4.814 4.740 0.026 0.000 0.188 102 N C 0.028 175.400 175.510 -0.230 0.000 1.134 102 N CA 0.053 53.030 53.050 -0.121 0.000 0.878 102 N CB 0.216 38.761 38.487 0.097 0.000 0.972 102 N HN 0.231 nan 8.380 nan 0.000 0.456 103 S N 1.443 117.031 115.700 -0.186 0.000 2.474 103 S HA 0.374 4.860 4.470 0.026 0.000 0.321 103 S C -1.676 172.810 174.600 -0.189 0.000 1.080 103 S CA -1.661 56.419 58.200 -0.200 0.000 1.106 103 S CB 1.345 64.467 63.200 -0.131 0.000 0.984 103 S HN -0.011 nan 8.310 nan 0.000 0.464 104 P HA -0.053 nan 4.420 nan 0.000 0.218 104 P C 1.051 178.273 177.300 -0.130 0.000 1.149 104 P CA 0.638 63.628 63.100 -0.182 0.000 0.817 104 P CB 0.120 31.703 31.700 -0.194 0.000 0.785 105 L N -0.049 121.104 121.223 -0.116 0.000 2.591 105 L HA 0.071 4.427 4.340 0.026 0.000 0.228 105 L C 1.710 178.540 176.870 -0.067 0.000 1.133 105 L CA 1.206 55.996 54.840 -0.084 0.000 0.880 105 L CB -0.908 41.104 42.059 -0.078 0.000 1.033 105 L HN 0.018 nan 8.230 nan 0.000 0.450 106 E N -0.282 119.872 120.200 -0.077 0.000 2.472 106 E HA 0.155 4.520 4.350 0.026 0.000 0.196 106 E C 0.728 177.298 176.600 -0.050 0.000 1.033 106 E CA -0.201 56.164 56.400 -0.058 0.000 0.886 106 E CB 0.591 30.255 29.700 -0.060 0.000 0.944 106 E HN 0.356 nan 8.360 nan 0.000 0.492 107 L N 2.280 123.465 121.223 -0.063 0.000 2.578 107 L HA -0.048 4.308 4.340 0.026 0.000 0.279 107 L C 0.784 177.665 176.870 0.017 0.000 1.227 107 L CA 0.395 55.211 54.840 -0.040 0.000 0.900 107 L CB -0.014 42.006 42.059 -0.065 0.000 1.144 107 L HN 0.044 nan 8.230 nan 0.000 0.496 108 S N 2.054 117.790 115.700 0.059 0.000 2.727 108 S HA 0.705 5.191 4.470 0.026 0.000 0.278 108 S C -1.034 173.614 174.600 0.079 0.000 1.186 108 S CA -0.889 57.358 58.200 0.080 0.000 0.836 108 S CB 1.977 65.203 63.200 0.043 0.000 1.186 108 S HN 0.345 nan 8.310 nan 0.000 0.499 109 V N 0.832 120.732 119.914 -0.024 0.000 2.789 109 V HA 0.492 4.628 4.120 0.026 0.000 0.311 109 V C -1.204 174.780 176.094 -0.184 0.000 1.073 109 V CA -0.654 61.486 62.300 -0.267 0.000 0.921 109 V CB 1.928 33.355 31.823 -0.659 0.000 1.009 109 V HN 0.989 nan 8.190 nan 0.000 0.426 110 Q N 4.933 124.481 119.800 -0.418 0.000 2.337 110 Q HA 0.383 4.739 4.340 0.026 0.000 0.270 110 Q C -1.360 174.442 176.000 -0.330 0.000 1.002 110 Q CA 0.349 55.769 55.803 -0.638 0.000 0.888 110 Q CB 0.762 28.604 28.738 -1.494 0.000 1.222 110 Q HN 0.742 nan 8.270 nan 0.000 0.400 111 Y N -1.431 118.859 120.300 -0.017 0.000 2.581 111 Y HA 0.645 5.213 4.550 0.029 0.000 0.337 111 Y C -1.398 174.785 175.900 0.472 0.000 1.108 111 Y CA -1.380 56.866 58.100 0.245 0.000 1.033 111 Y CB 1.458 39.960 38.460 0.071 0.000 1.318 111 Y HN 0.403 nan 8.280 nan 0.000 0.459 112 R N 1.942 122.780 120.500 0.564 0.000 2.561 112 R HA 0.746 5.102 4.340 0.026 0.000 0.297 112 R C -1.428 175.131 176.300 0.431 0.000 0.969 112 R CA -1.070 55.324 56.100 0.490 0.000 0.879 112 R CB 2.238 32.714 30.300 0.294 0.000 1.178 112 R HN 0.782 nan 8.270 nan 0.000 0.445 113 S N 1.767 117.749 115.700 0.470 0.000 2.572 113 S HA 0.469 4.954 4.470 0.026 0.000 0.274 113 S C -1.256 173.448 174.600 0.173 0.000 1.150 113 S CA -0.580 57.767 58.200 0.245 0.000 0.944 113 S CB 1.680 64.992 63.200 0.187 0.000 1.071 113 S HN 0.249 nan 8.310 nan 0.000 0.479 114 V N 5.686 125.612 119.914 0.020 0.000 2.495 114 V HA 0.560 4.695 4.120 0.026 0.000 0.298 114 V C -0.202 175.815 176.094 -0.128 0.000 1.031 114 V CA -0.517 61.744 62.300 -0.066 0.000 0.871 114 V CB 1.765 33.473 31.823 -0.193 0.000 0.988 114 V HN 0.899 nan 8.190 nan 0.000 0.432 115 M N 4.570 124.092 119.600 -0.130 0.000 2.294 115 M HA 0.608 5.104 4.480 0.026 0.000 0.335 115 M C -1.323 174.777 176.300 -0.333 0.000 1.079 115 M CA -0.591 54.537 55.300 -0.286 0.000 0.982 115 M CB 1.964 34.391 32.600 -0.289 0.000 1.651 115 M HN 0.419 nan 8.290 nan 0.000 0.437 116 V N 4.579 124.212 119.914 -0.469 0.000 2.540 116 V HA 0.541 4.676 4.120 0.026 0.000 0.302 116 V C -1.178 174.623 176.094 -0.489 0.000 1.035 116 V CA -0.523 61.613 62.300 -0.273 0.000 0.873 116 V CB 1.952 33.713 31.823 -0.102 0.000 0.992 116 V HN 0.612 nan 8.190 nan 0.000 0.428 117 F N 2.702 122.687 119.950 0.058 0.000 2.507 117 F HA 0.903 5.434 4.527 0.005 0.000 0.325 117 F C 0.698 176.504 175.800 0.009 0.000 1.116 117 F CA -0.224 57.790 58.000 0.024 0.000 0.930 117 F CB 2.234 41.246 39.000 0.020 0.000 1.146 117 F HN 0.693 nan 8.300 nan 0.000 0.447 118 G N 0.654 109.550 108.800 0.160 0.000 2.570 118 G HA2 0.522 4.498 3.960 0.026 0.000 0.310 118 G HA3 0.522 4.498 3.960 0.026 0.000 0.310 118 G C -1.689 173.229 174.900 0.029 0.000 1.266 118 G CA -0.726 44.422 45.100 0.078 0.000 0.825 118 G HN 0.386 nan 8.290 nan 0.000 0.483 119 T N 0.789 115.337 114.554 -0.011 0.000 2.809 119 T HA 0.687 5.053 4.350 0.026 0.000 0.284 119 T C 0.084 174.710 174.700 -0.123 0.000 0.992 119 T CA 0.236 62.289 62.100 -0.077 0.000 0.957 119 T CB 1.226 70.059 68.868 -0.058 0.000 0.942 119 T HN 1.058 nan 8.240 nan 0.000 0.439 120 A N 4.045 126.689 122.820 -0.294 0.000 2.310 120 A HA 0.827 5.162 4.320 0.026 0.000 0.299 120 A C 0.232 177.620 177.584 -0.327 0.000 1.147 120 A CA -0.827 51.028 52.037 -0.305 0.000 0.818 120 A CB 0.606 19.397 19.000 -0.347 0.000 1.096 120 A HN 0.898 nan 8.150 nan 0.000 0.495 121 R N 1.382 121.866 120.500 -0.028 0.000 2.725 121 R HA 0.669 5.024 4.340 0.026 0.000 0.277 121 R C -1.547 174.837 176.300 0.140 0.000 0.987 121 R CA -0.652 55.489 56.100 0.068 0.000 0.901 121 R CB 1.488 31.794 30.300 0.010 0.000 1.207 121 R HN 0.508 nan 8.270 nan 0.000 0.463 122 V N 4.547 124.517 119.914 0.094 0.000 2.637 122 V HA 0.255 4.391 4.120 0.026 0.000 0.296 122 V C -0.084 175.935 176.094 -0.126 0.000 1.046 122 V CA -0.221 61.976 62.300 -0.172 0.000 1.066 122 V CB 0.695 32.421 31.823 -0.162 0.000 0.968 122 V HN 0.631 nan 8.190 nan 0.000 0.483 123 L N 6.196 127.312 121.223 -0.179 0.000 2.360 123 L HA 0.833 5.189 4.340 0.026 0.000 0.271 123 L C 0.177 176.990 176.870 -0.095 0.000 1.057 123 L CA -0.414 54.362 54.840 -0.107 0.000 0.803 123 L CB 1.636 43.637 42.059 -0.097 0.000 1.207 123 L HN 0.752 nan 8.230 nan 0.000 0.445 124 A N 0.728 123.510 122.820 -0.062 0.000 2.413 124 A HA 0.830 5.166 4.320 0.026 0.000 0.307 124 A C 0.226 177.786 177.584 -0.040 0.000 1.087 124 A CA 0.128 52.135 52.037 -0.050 0.000 0.750 124 A CB 1.372 20.350 19.000 -0.037 0.000 1.296 124 A HN 0.962 nan 8.150 nan 0.000 0.423 125 G N 0.700 109.479 108.800 -0.036 0.000 2.583 125 G HA2 -0.277 3.699 3.960 0.026 0.000 0.292 125 G HA3 -0.277 3.699 3.960 0.026 0.000 0.292 125 G C 0.703 175.585 174.900 -0.030 0.000 1.203 125 G CA 0.631 45.714 45.100 -0.029 0.000 0.987 125 G HN 0.809 nan 8.290 nan 0.000 0.554 126 E N 0.982 121.168 120.200 -0.025 0.000 2.208 126 E HA -0.038 4.327 4.350 0.026 0.000 0.193 126 E C 2.106 178.691 176.600 -0.024 0.000 0.988 126 E CA 1.279 57.666 56.400 -0.023 0.000 0.828 126 E CB -0.261 29.427 29.700 -0.019 0.000 0.763 126 E HN 0.526 nan 8.360 nan 0.000 0.478 127 D N 1.174 121.558 120.400 -0.026 0.000 2.092 127 D HA -0.138 4.518 4.640 0.026 0.000 0.193 127 D C 1.920 178.200 176.300 -0.034 0.000 0.994 127 D CA 1.658 55.642 54.000 -0.028 0.000 0.828 127 D CB -0.315 40.467 40.800 -0.030 0.000 0.963 127 D HN 0.151 nan 8.370 nan 0.000 0.450 128 A N 0.856 123.650 122.820 -0.044 0.000 1.883 128 A HA -0.222 4.114 4.320 0.026 0.000 0.217 128 A C 2.196 179.755 177.584 -0.043 0.000 1.186 128 A CA 1.935 53.941 52.037 -0.053 0.000 0.624 128 A CB -0.595 18.366 19.000 -0.067 0.000 0.822 128 A HN 0.160 nan 8.150 nan 0.000 0.444 129 R N -0.423 120.054 120.500 -0.038 0.000 2.083 129 R HA -0.120 4.236 4.340 0.026 0.000 0.237 129 R C 2.289 178.573 176.300 -0.026 0.000 1.137 129 R CA 1.569 57.649 56.100 -0.034 0.000 0.951 129 R CB -0.429 29.852 30.300 -0.030 0.000 0.851 129 R HN 0.438 nan 8.270 nan 0.000 0.434 130 A N 0.554 123.361 122.820 -0.021 0.000 1.902 130 A HA -0.073 4.263 4.320 0.026 0.000 0.217 130 A C 2.333 179.912 177.584 -0.007 0.000 1.181 130 A CA 1.615 53.643 52.037 -0.014 0.000 0.623 130 A CB -0.703 18.288 19.000 -0.014 0.000 0.818 130 A HN 0.554 nan 8.150 nan 0.000 0.443 131 A N -0.344 122.472 122.820 -0.007 0.000 1.898 131 A HA 0.009 4.344 4.320 0.026 0.000 0.216 131 A C 2.152 179.750 177.584 0.024 0.000 1.181 131 A CA 1.373 53.414 52.037 0.008 0.000 0.620 131 A CB -0.587 18.414 19.000 0.000 0.000 0.819 131 A HN 0.452 nan 8.150 nan 0.000 0.442 132 L N -0.502 120.724 121.223 0.005 0.000 2.083 132 L HA -0.174 4.181 4.340 0.026 0.000 0.209 132 L C 2.778 179.656 176.870 0.014 0.000 1.083 132 L CA 1.725 56.567 54.840 0.003 0.000 0.752 132 L CB -0.690 41.334 42.059 -0.058 0.000 0.899 132 L HN 0.388 nan 8.230 nan 0.000 0.433 133 T N -1.513 113.043 114.554 0.003 0.000 2.701 133 T HA -0.179 4.187 4.350 0.026 0.000 0.263 133 T C 1.875 176.589 174.700 0.023 0.000 1.040 133 T CA 1.882 63.987 62.100 0.008 0.000 1.147 133 T CB -0.337 68.529 68.868 -0.004 0.000 0.865 133 T HN 0.311 nan 8.240 nan 0.000 0.426 134 T N 2.608 117.174 114.554 0.019 0.000 2.665 134 T HA -0.117 4.249 4.350 0.026 0.000 0.268 134 T C 1.896 176.617 174.700 0.035 0.000 1.035 134 T CA 1.214 63.326 62.100 0.020 0.000 1.151 134 T CB -0.560 68.316 68.868 0.013 0.000 0.862 134 T HN 0.117 nan 8.240 nan 0.000 0.438 135 L N 1.262 122.520 121.223 0.058 0.000 1.970 135 L HA -0.084 4.272 4.340 0.026 0.000 0.212 135 L C 2.520 179.452 176.870 0.104 0.000 1.071 135 L CA 1.944 56.833 54.840 0.081 0.000 0.751 135 L CB -1.108 41.037 42.059 0.144 0.000 0.889 135 L HN 0.120 nan 8.230 nan 0.000 0.432 136 S N -0.421 115.359 115.700 0.132 0.000 2.370 136 S HA -0.208 4.278 4.470 0.026 0.000 0.226 136 S C 1.743 176.478 174.600 0.226 0.000 1.033 136 S CA 1.705 60.031 58.200 0.210 0.000 1.011 136 S CB -0.438 62.826 63.200 0.107 0.000 0.852 136 S HN 0.579 nan 8.310 nan 0.000 0.457 137 E N 0.167 120.436 120.200 0.115 0.000 2.358 137 E HA -0.013 4.353 4.350 0.026 0.000 0.195 137 E C 2.145 178.785 176.600 0.067 0.000 1.010 137 E CA 0.266 56.721 56.400 0.091 0.000 0.856 137 E CB 0.051 29.778 29.700 0.044 0.000 0.795 137 E HN 0.173 nan 8.360 nan 0.000 0.504 138 R N 0.915 121.439 120.500 0.040 0.000 2.062 138 R HA -0.086 4.269 4.340 0.026 0.000 0.226 138 R C 2.235 178.498 176.300 -0.062 0.000 1.125 138 R CA 1.344 57.431 56.100 -0.022 0.000 0.966 138 R CB -0.359 29.907 30.300 -0.057 0.000 0.861 138 R HN 0.176 nan 8.270 nan 0.000 0.433 139 V N -2.072 117.800 119.914 -0.071 0.000 3.129 139 V HA 0.272 4.407 4.120 0.026 0.000 0.259 139 V C 0.058 175.866 176.094 -0.476 0.000 1.116 139 V CA 0.637 62.781 62.300 -0.260 0.000 1.127 139 V CB -0.446 31.202 31.823 -0.291 0.000 0.742 139 V HN 0.027 nan 8.190 nan 0.000 0.474 140 F N 2.023 121.964 119.950 -0.015 0.000 2.451 140 F HA 0.613 5.155 4.527 0.026 0.000 0.367 140 F C -2.652 173.140 175.800 -0.013 0.000 1.100 140 F CA -2.665 55.329 58.000 -0.009 0.000 1.171 140 F CB 1.064 40.063 39.000 -0.002 0.000 1.405 140 F HN 0.019 nan 8.300 nan 0.000 0.482 141 P HA 0.234 nan 4.420 nan 0.000 0.267 141 P C 0.879 178.220 177.300 0.067 0.000 1.209 141 P CA 0.826 63.957 63.100 0.052 0.000 0.763 141 P CB 0.974 32.680 31.700 0.009 0.000 0.816 142 G N 2.381 111.212 108.800 0.052 0.000 2.234 142 G HA2 -0.240 3.735 3.960 0.026 0.000 0.235 142 G HA3 -0.240 3.735 3.960 0.026 0.000 0.235 142 G C -0.107 174.818 174.900 0.042 0.000 0.997 142 G CA -0.183 44.941 45.100 0.041 0.000 0.623 142 G HN 0.595 nan 8.290 nan 0.000 0.514 143 L N 1.148 122.411 121.223 0.067 0.000 2.371 143 L HA 0.718 5.073 4.340 0.026 0.000 0.272 143 L C -0.418 176.465 176.870 0.022 0.000 1.124 143 L CA -0.448 54.413 54.840 0.035 0.000 0.816 143 L CB 0.629 42.709 42.059 0.035 0.000 1.129 143 L HN -0.056 nan 8.230 nan 0.000 0.448 144 K N 4.848 125.247 120.400 -0.002 0.000 2.502 144 K HA 0.327 4.663 4.320 0.026 0.000 0.254 144 K C -1.126 175.463 176.600 -0.020 0.000 0.947 144 K CA -0.627 55.657 56.287 -0.006 0.000 0.834 144 K CB 1.914 34.410 32.500 -0.006 0.000 1.112 144 K HN 0.414 nan 8.250 nan 0.000 0.427 145 V N 1.562 121.464 119.914 -0.019 0.000 2.599 145 V HA 0.162 4.298 4.120 0.026 0.000 0.300 145 V C 1.517 177.596 176.094 -0.025 0.000 1.034 145 V CA 1.579 63.862 62.300 -0.029 0.000 1.115 145 V CB 0.527 32.336 31.823 -0.024 0.000 0.934 145 V HN 1.087 nan 8.190 nan 0.000 0.485 146 G N 3.334 112.117 108.800 -0.028 0.000 2.217 146 G HA2 -0.242 3.734 3.960 0.026 0.000 0.246 146 G HA3 -0.242 3.734 3.960 0.026 0.000 0.246 146 G C 0.633 175.520 174.900 -0.022 0.000 0.990 146 G CA 0.628 45.714 45.100 -0.023 0.000 0.627 146 G HN 0.723 nan 8.290 nan 0.000 0.522 147 E N -1.366 118.820 120.200 -0.023 0.000 3.249 147 E HA 0.111 4.476 4.350 0.026 0.000 0.184 147 E C 2.284 178.869 176.600 -0.025 0.000 1.163 147 E CA 0.703 57.091 56.400 -0.020 0.000 1.353 147 E CB -0.347 29.344 29.700 -0.015 0.000 1.466 147 E HN 0.191 nan 8.360 nan 0.000 0.502 148 T N 0.753 115.289 114.554 -0.030 0.000 2.746 148 T HA -0.079 4.286 4.350 0.026 0.000 0.267 148 T C 1.080 175.748 174.700 -0.053 0.000 1.039 148 T CA 1.614 63.691 62.100 -0.040 0.000 1.142 148 T CB -0.260 68.581 68.868 -0.045 0.000 0.866 148 T HN 0.405 nan 8.240 nan 0.000 0.444 149 T N 0.544 115.064 114.554 -0.056 0.000 2.932 149 T HA 0.574 4.940 4.350 0.026 0.000 0.289 149 T C -0.197 174.476 174.700 -0.045 0.000 1.039 149 T CA -1.377 60.687 62.100 -0.062 0.000 1.024 149 T CB 1.760 70.579 68.868 -0.081 0.000 1.090 149 T HN 0.426 nan 8.240 nan 0.000 0.496 150 R N 0.844 121.319 120.500 -0.042 0.000 2.811 150 R HA 0.362 4.718 4.340 0.026 0.000 0.265 150 R C -2.396 173.883 176.300 -0.035 0.000 1.026 150 R CA -1.134 54.945 56.100 -0.034 0.000 1.142 150 R CB -1.064 29.217 30.300 -0.031 0.000 1.027 150 R HN 0.351 nan 8.270 nan 0.000 0.465 151 P HA 0.000 nan 4.420 nan 0.000 0.270 151 P C -0.265 177.015 177.300 -0.033 0.000 1.223 151 P CA -0.034 63.048 63.100 -0.029 0.000 0.785 151 P CB 0.351 32.037 31.700 -0.024 0.000 0.923 152 I N 1.053 121.602 120.570 -0.035 0.000 2.505 152 I HA 0.003 4.189 4.170 0.026 0.000 0.287 152 I C 1.298 177.395 176.117 -0.033 0.000 1.104 152 I CA 0.413 61.690 61.300 -0.039 0.000 1.387 152 I CB -0.052 37.921 38.000 -0.045 0.000 1.404 152 I HN 0.351 nan 8.210 nan 0.000 0.528 153 S N 4.954 120.635 115.700 -0.031 0.000 2.707 153 S HA 0.330 4.816 4.470 0.026 0.000 0.276 153 S C 0.902 175.487 174.600 -0.025 0.000 1.179 153 S CA -0.783 57.402 58.200 -0.025 0.000 0.992 153 S CB 1.545 64.732 63.200 -0.022 0.000 1.030 153 S HN 0.543 nan 8.310 nan 0.000 0.554 154 E N 0.674 120.861 120.200 -0.020 0.000 2.150 154 E HA -0.139 4.226 4.350 0.026 0.000 0.193 154 E C 1.398 177.987 176.600 -0.018 0.000 0.985 154 E CA 1.327 57.715 56.400 -0.019 0.000 0.814 154 E CB -0.477 29.214 29.700 -0.015 0.000 0.752 154 E HN 0.875 nan 8.360 nan 0.000 0.466 155 D N 1.084 121.474 120.400 -0.016 0.000 2.097 155 D HA -0.158 4.497 4.640 0.026 0.000 0.195 155 D C 1.352 177.643 176.300 -0.016 0.000 0.989 155 D CA 1.262 55.254 54.000 -0.013 0.000 0.827 155 D CB 0.080 40.873 40.800 -0.011 0.000 0.966 155 D HN -0.068 nan 8.370 nan 0.000 0.456 156 D N -0.078 120.308 120.400 -0.024 0.000 2.133 156 D HA -0.166 4.489 4.640 0.026 0.000 0.192 156 D C 2.182 178.460 176.300 -0.036 0.000 1.001 156 D CA 0.747 54.728 54.000 -0.033 0.000 0.844 156 D CB -0.334 40.439 40.800 -0.044 0.000 0.944 156 D HN 0.334 nan 8.370 nan 0.000 0.447 157 L N 0.301 121.503 121.223 -0.035 0.000 2.156 157 L HA -0.091 4.265 4.340 0.026 0.000 0.208 157 L C 2.321 179.174 176.870 -0.028 0.000 1.095 157 L CA 0.786 55.602 54.840 -0.039 0.000 0.770 157 L CB -0.168 41.868 42.059 -0.038 0.000 0.914 157 L HN -0.044 nan 8.230 nan 0.000 0.439 158 K N 0.340 120.729 120.400 -0.018 0.000 2.217 158 K HA -0.069 4.266 4.320 0.026 0.000 0.202 158 K C 1.909 178.510 176.600 0.001 0.000 1.051 158 K CA 0.932 57.214 56.287 -0.008 0.000 0.952 158 K CB 0.012 32.509 32.500 -0.004 0.000 0.736 158 K HN 0.333 nan 8.250 nan 0.000 0.453 159 R N 0.194 120.695 120.500 0.001 0.000 2.317 159 R HA 0.067 4.423 4.340 0.026 0.000 0.208 159 R C 0.007 176.325 176.300 0.029 0.000 0.914 159 R CA 0.314 56.424 56.100 0.015 0.000 1.060 159 R CB 0.601 30.908 30.300 0.012 0.000 1.015 159 R HN -0.058 nan 8.270 nan 0.000 0.498 160 T N -0.274 114.289 114.554 0.015 0.000 2.881 160 T HA 0.276 4.641 4.350 0.026 0.000 0.290 160 T C -0.572 174.137 174.700 0.014 0.000 1.000 160 T CA -0.507 61.613 62.100 0.033 0.000 0.978 160 T CB 2.389 71.239 68.868 -0.031 0.000 0.997 160 T HN -0.206 nan 8.240 nan 0.000 0.443 161 S N 2.333 118.070 115.700 0.061 0.000 2.420 161 S HA 0.538 5.023 4.470 0.026 0.000 0.313 161 S C -0.095 174.422 174.600 -0.137 0.000 1.079 161 S CA -0.646 57.511 58.200 -0.071 0.000 1.104 161 S CB 0.463 63.692 63.200 0.049 0.000 0.969 161 S HN 0.505 nan 8.310 nan 0.000 0.471 162 V N 4.872 124.601 119.914 -0.307 0.000 2.459 162 V HA 0.527 4.663 4.120 0.026 0.000 0.295 162 V C -1.130 174.686 176.094 -0.463 0.000 1.029 162 V CA -0.682 61.494 62.300 -0.207 0.000 0.874 162 V CB 0.945 32.708 31.823 -0.100 0.000 0.985 162 V HN 0.775 nan 8.190 nan 0.000 0.438 163 Y N 1.436 121.600 120.300 -0.226 0.000 2.485 163 Y HA 0.604 5.176 4.550 0.037 0.000 0.345 163 Y C 0.382 176.055 175.900 -0.378 0.000 0.998 163 Y CA -0.631 57.259 58.100 -0.350 0.000 1.059 163 Y CB 2.315 40.402 38.460 -0.622 0.000 1.234 163 Y HN 0.547 nan 8.280 nan 0.000 0.461 164 S N 3.326 118.988 115.700 -0.064 0.000 2.474 164 S HA 0.458 4.943 4.470 0.026 0.000 0.321 164 S C -1.245 173.353 174.600 -0.003 0.000 1.080 164 S CA -0.671 57.508 58.200 -0.036 0.000 1.106 164 S CB 0.213 63.408 63.200 -0.009 0.000 0.984 164 S HN 0.691 nan 8.310 nan 0.000 0.464 165 L N 5.523 126.779 121.223 0.054 0.000 2.268 165 L HA 0.452 4.808 4.340 0.026 0.000 0.289 165 L C 0.227 177.150 176.870 0.088 0.000 1.064 165 L CA -0.275 54.626 54.840 0.102 0.000 0.824 165 L CB 1.004 43.207 42.059 0.240 0.000 1.202 165 L HN 0.734 nan 8.230 nan 0.000 0.433 166 S N 5.971 121.696 115.700 0.043 0.000 2.474 166 S HA 0.400 4.885 4.470 0.026 0.000 0.276 166 S C -0.023 174.598 174.600 0.036 0.000 1.227 166 S CA -0.673 57.551 58.200 0.039 0.000 1.050 166 S CB 0.228 63.435 63.200 0.012 0.000 0.939 166 S HN 0.515 nan 8.310 nan 0.000 0.490 167 I N 5.082 125.676 120.570 0.040 0.000 2.496 167 I HA 0.162 4.347 4.170 0.026 0.000 0.285 167 I C 0.596 176.694 176.117 -0.031 0.000 1.080 167 I CA -0.271 61.036 61.300 0.012 0.000 1.404 167 I CB 0.779 38.767 38.000 -0.020 0.000 1.403 167 I HN 0.688 nan 8.210 nan 0.000 0.539 168 D N 5.230 125.628 120.400 -0.003 0.000 2.490 168 D HA 0.167 4.823 4.640 0.026 0.000 0.244 168 D C 0.454 176.728 176.300 -0.043 0.000 0.979 168 D CA 0.810 54.800 54.000 -0.017 0.000 0.924 168 D CB 0.418 41.231 40.800 0.022 0.000 1.075 168 D HN 0.465 nan 8.370 nan 0.000 0.488 169 R N -0.489 120.032 120.500 0.036 0.000 2.707 169 R HA 0.443 4.798 4.340 0.026 0.000 0.272 169 R C -1.428 175.029 176.300 0.262 0.000 1.011 169 R CA -0.941 55.215 56.100 0.094 0.000 0.893 169 R CB 2.416 32.829 30.300 0.189 0.000 1.233 169 R HN 0.019 nan 8.270 nan 0.000 0.464 170 W N -0.381 120.996 121.300 0.128 0.000 3.047 170 W HA 0.807 5.480 4.660 0.021 0.000 0.341 170 W C -1.452 175.129 176.519 0.103 0.000 1.225 170 W CA -1.507 55.883 57.345 0.076 0.000 1.150 170 W CB 0.932 30.384 29.460 -0.015 0.000 1.470 170 W HN 0.411 nan 8.180 nan 0.000 0.578 171 S N -0.490 115.381 115.700 0.285 0.000 2.564 171 S HA 0.836 5.321 4.470 0.026 0.000 0.274 171 S C -0.875 173.743 174.600 0.030 0.000 1.124 171 S CA -0.206 58.094 58.200 0.166 0.000 0.869 171 S CB 1.504 64.820 63.200 0.193 0.000 1.105 171 S HN 1.249 nan 8.310 nan 0.000 0.472 172 G N 1.942 110.756 108.800 0.023 0.000 2.731 172 G HA2 0.641 4.617 3.960 0.026 0.000 0.298 172 G HA3 0.641 4.617 3.960 0.026 0.000 0.298 172 G C -1.937 172.913 174.900 -0.083 0.000 1.424 172 G CA -0.467 44.671 45.100 0.062 0.000 1.029 172 G HN 0.574 nan 8.290 nan 0.000 0.518 173 K N 0.622 121.004 120.400 -0.030 0.000 2.513 173 K HA 0.497 4.832 4.320 0.026 0.000 0.251 173 K C -1.438 175.161 176.600 -0.002 0.000 0.939 173 K CA -0.679 55.591 56.287 -0.029 0.000 0.793 173 K CB 2.667 35.267 32.500 0.166 0.000 1.241 173 K HN 0.620 nan 8.250 nan 0.000 0.431 174 E N 3.350 123.425 120.200 -0.209 0.000 2.290 174 E HA 0.262 4.628 4.350 0.026 0.000 0.274 174 E C -1.725 174.656 176.600 -0.366 0.000 0.889 174 E CA -0.736 55.518 56.400 -0.244 0.000 0.760 174 E CB 1.410 30.999 29.700 -0.186 0.000 1.206 174 E HN 0.407 nan 8.360 nan 0.000 0.419 175 N N 5.240 123.504 118.700 -0.727 0.000 2.577 175 N HA 0.144 4.900 4.740 0.026 0.000 0.275 175 N C -1.834 173.483 175.510 -0.322 0.000 1.091 175 N CA -0.397 52.363 53.050 -0.484 0.000 0.843 175 N CB 0.755 38.973 38.487 -0.448 0.000 1.295 175 N HN 0.680 nan 8.380 nan 0.000 0.530 176 W N 4.200 125.337 121.300 -0.271 0.000 1.689 176 W HA 0.508 5.183 4.660 0.024 0.000 0.294 176 W C -0.554 175.906 176.519 -0.098 0.000 0.824 176 W CA -0.572 56.676 57.345 -0.162 0.000 2.398 176 W CB 0.535 29.936 29.460 -0.099 0.000 2.375 176 W HN 0.480 nan 8.180 nan 0.000 0.478 177 A N 0.935 123.721 122.820 -0.056 0.000 2.332 177 A HA 0.125 4.461 4.320 0.026 0.000 0.258 177 A C 1.262 178.807 177.584 -0.066 0.000 1.087 177 A CA 0.123 52.142 52.037 -0.029 0.000 0.802 177 A CB 0.638 19.612 19.000 -0.043 0.000 1.042 177 A HN 0.626 nan 8.150 nan 0.000 0.489 178 E N -0.016 120.177 120.200 -0.011 0.000 2.371 178 E HA -0.016 4.349 4.350 0.026 0.000 0.194 178 E C 0.530 177.114 176.600 -0.027 0.000 1.012 178 E CA 0.756 57.147 56.400 -0.016 0.000 0.860 178 E CB 0.166 29.882 29.700 0.027 0.000 0.811 178 E HN 0.643 nan 8.360 nan 0.000 0.502 179 Q N 0.336 120.122 119.800 -0.023 0.000 2.309 179 Q HA 0.536 4.892 4.340 0.026 0.000 0.273 179 Q C -1.558 174.428 176.000 -0.022 0.000 1.040 179 Q CA -0.666 55.129 55.803 -0.013 0.000 0.834 179 Q CB 2.112 30.854 28.738 0.006 0.000 1.345 179 Q HN 0.220 nan 8.270 nan 0.000 0.414 180 A N 3.453 126.259 122.820 -0.024 0.000 2.386 180 A HA 0.353 4.689 4.320 0.026 0.000 0.248 180 A C 0.083 177.655 177.584 -0.021 0.000 1.082 180 A CA -0.343 51.678 52.037 -0.028 0.000 0.789 180 A CB 0.072 19.052 19.000 -0.034 0.000 1.025 180 A HN 0.784 nan 8.150 nan 0.000 0.490 181 I N 1.783 122.340 120.570 -0.021 0.000 2.752 181 I HA -0.043 4.142 4.170 0.026 0.000 0.289 181 I C 0.494 176.596 176.117 -0.024 0.000 1.197 181 I CA 0.440 61.730 61.300 -0.017 0.000 1.432 181 I CB 0.157 38.148 38.000 -0.016 0.000 1.359 181 I HN 0.584 nan 8.210 nan 0.000 0.571 182 Q N 4.696 124.488 119.800 -0.013 0.000 2.241 182 Q HA 0.360 4.715 4.340 0.026 0.000 0.262 182 Q C -0.602 175.393 176.000 -0.008 0.000 1.014 182 Q CA -0.900 54.895 55.803 -0.013 0.000 0.885 182 Q CB 1.816 30.556 28.738 0.004 0.000 1.311 182 Q HN 0.432 nan 8.270 nan 0.000 0.461 183 E N 0.939 121.136 120.200 -0.005 0.000 2.081 183 E HA 0.061 4.427 4.350 0.026 0.000 0.281 183 E C 0.317 176.939 176.600 0.035 0.000 0.986 183 E CA -0.015 56.390 56.400 0.008 0.000 0.796 183 E CB 0.830 30.527 29.700 -0.006 0.000 1.085 183 E HN 0.512 nan 8.360 nan 0.000 0.398 184 E N 3.080 123.288 120.200 0.014 0.000 2.153 184 E HA -0.153 4.213 4.350 0.026 0.000 0.194 184 E C 0.132 176.699 176.600 -0.055 0.000 0.988 184 E CA 1.375 57.776 56.400 0.002 0.000 0.811 184 E CB 0.165 29.872 29.700 0.012 0.000 0.746 184 E HN 0.546 nan 8.360 nan 0.000 0.466 185 D N -0.459 119.870 120.400 -0.119 0.000 2.352 185 D HA 0.010 4.666 4.640 0.026 0.000 0.236 185 D C -0.577 175.626 176.300 -0.162 0.000 1.148 185 D CA 0.135 53.880 54.000 -0.425 0.000 0.844 185 D CB -0.204 40.258 40.800 -0.564 0.000 0.933 185 D HN 0.234 nan 8.370 nan 0.000 0.507 186 W N 1.372 122.562 121.300 -0.184 0.000 2.844 186 W HA 0.277 4.954 4.660 0.027 0.000 0.340 186 W C -2.690 173.789 176.519 -0.067 0.000 1.093 186 W CA -2.355 54.931 57.345 -0.099 0.000 1.212 186 W CB 1.683 31.098 29.460 -0.075 0.000 1.422 186 W HN -0.281 nan 8.180 nan 0.000 0.515 187 P HA -0.068 nan 4.420 nan 0.000 0.259 187 P C -0.247 177.079 177.300 0.043 0.000 1.155 187 P CA 0.932 63.920 63.100 -0.185 0.000 0.759 187 P CB 0.219 31.735 31.700 -0.306 0.000 0.753 188 A N 4.561 127.404 122.820 0.040 0.000 2.466 188 A HA 0.127 4.463 4.320 0.026 0.000 0.238 188 A C 0.324 177.969 177.584 0.102 0.000 1.074 188 A CA -0.286 51.796 52.037 0.074 0.000 0.774 188 A CB -0.299 18.733 19.000 0.053 0.000 1.015 188 A HN 0.548 nan 8.150 nan 0.000 0.498 189 L N 1.805 123.093 121.223 0.108 0.000 2.485 189 L HA 0.230 4.586 4.340 0.026 0.000 0.275 189 L C 1.461 178.452 176.870 0.202 0.000 1.207 189 L CA 0.053 54.991 54.840 0.163 0.000 0.855 189 L CB -0.042 42.094 42.059 0.130 0.000 1.114 189 L HN 0.912 nan 8.230 nan 0.000 0.485 190 G N 2.548 111.512 108.800 0.273 0.000 2.653 190 G HA2 0.216 4.192 3.960 0.026 0.000 0.265 190 G HA3 0.216 4.192 3.960 0.026 0.000 0.265 190 G C -1.857 173.135 174.900 0.154 0.000 1.237 190 G CA -0.854 44.352 45.100 0.177 0.000 0.946 190 G HN 0.527 nan 8.290 nan 0.000 0.522 191 P HA -0.032 nan 4.420 nan 0.000 0.223 191 P C 1.772 179.066 177.300 -0.011 0.000 1.151 191 P CA 1.002 64.126 63.100 0.040 0.000 0.787 191 P CB 0.173 31.883 31.700 0.017 0.000 0.788 192 E N -0.444 119.700 120.200 -0.092 0.000 2.097 192 E HA -0.228 4.138 4.350 0.026 0.000 0.196 192 E C 1.685 178.101 176.600 -0.306 0.000 1.000 192 E CA 1.455 57.693 56.400 -0.271 0.000 0.804 192 E CB -1.411 28.015 29.700 -0.456 0.000 0.740 192 E HN 0.389 nan 8.360 nan 0.000 0.454 193 W N 0.830 122.139 121.300 0.016 0.000 2.480 193 W HA 0.195 4.871 4.660 0.026 0.000 0.299 193 W C 2.481 179.009 176.519 0.016 0.000 1.187 193 W CA 0.212 57.567 57.345 0.017 0.000 1.347 193 W CB -0.065 29.407 29.460 0.021 0.000 1.121 193 W HN -0.066 nan 8.180 nan 0.000 0.533 194 L N -0.713 120.655 121.223 0.241 0.000 2.616 194 L HA 0.367 4.722 4.340 0.026 0.000 0.229 194 L C 1.382 178.304 176.870 0.088 0.000 1.110 194 L CA -0.152 54.778 54.840 0.150 0.000 0.884 194 L CB -0.768 41.368 42.059 0.128 0.000 1.115 194 L HN -0.119 nan 8.230 nan 0.000 0.481 195 G N 0.000 108.839 108.800 0.065 0.000 5.446 195 G HA2 0.000 3.976 3.960 0.026 0.000 0.244 195 G HA3 0.000 3.976 3.960 0.026 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