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 2vpa_1_A DATA FIRST_RESID -19 DATA SEQUENCE SYYHHHHHHL XXXXXXXXXX XSDFYDPRER DPSVSRRPQN RQSDEWIREL DATA SEQUENCE LLRGTIARVA TLWQGEDGAA FPFITPLAYA YRPEQGDLVY HTNVVGRLRA DATA SEQUENCE NAGQGHPATL EVSEIGQFLP SNSPLELSVQ YRSVMVFGTA RVLAGEDARA DATA SEQUENCE ALTTLSERVF PGLKVGETTR PISEDDLKRT SVYSLSIDRW SGKENWAEQA DATA SEQUENCE IQEEDWPALG PEWLG 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 -19 S HA 0.000 nan 4.470 nan 0.000 0.327 -19 S C 0.000 174.773 174.600 0.289 0.000 1.055 -19 S CA 0.000 58.332 58.200 0.221 0.000 1.107 -19 S CB 0.000 63.340 63.200 0.233 0.000 0.593 -18 Y N 1.947 122.367 120.300 0.200 0.000 2.114 -18 Y HA -0.198 4.364 4.550 0.019 0.000 0.282 -18 Y C 2.029 178.131 175.900 0.337 0.000 1.165 -18 Y CA 2.428 60.666 58.100 0.229 0.000 1.148 -18 Y CB -0.635 37.914 38.460 0.148 0.000 0.972 -18 Y HN 0.879 nan 8.280 nan 0.000 0.504 -17 Y N -0.202 120.181 120.300 0.138 0.000 2.128 -17 Y HA -0.305 4.257 4.550 0.020 0.000 0.284 -17 Y C 2.790 178.742 175.900 0.086 0.000 1.154 -17 Y CA 2.383 60.529 58.100 0.077 0.000 1.149 -17 Y CB -0.823 37.743 38.460 0.178 0.000 0.976 -17 Y HN 0.418 nan 8.280 nan 0.000 0.505 -16 H N -1.575 117.637 119.070 0.238 0.000 2.326 -16 H HA -0.175 4.393 4.556 0.020 0.000 0.301 -16 H C 2.273 177.674 175.328 0.123 0.000 1.081 -16 H CA 2.229 58.385 56.048 0.180 0.000 1.334 -16 H CB -0.499 29.377 29.762 0.189 0.000 1.385 -16 H HN 0.552 nan 8.280 nan 0.000 0.504 -15 H N -1.163 117.962 119.070 0.091 0.000 2.319 -15 H HA -0.204 4.364 4.556 0.020 0.000 0.297 -15 H C 2.319 177.673 175.328 0.043 0.000 1.097 -15 H CA 2.355 58.450 56.048 0.077 0.000 1.285 -15 H CB -0.460 29.359 29.762 0.095 0.000 1.368 -15 H HN 0.526 nan 8.280 nan 0.000 0.495 -14 H N -0.747 118.104 119.070 -0.365 0.000 2.389 -14 H HA -0.125 4.443 4.556 0.020 0.000 0.299 -14 H C 2.438 177.577 175.328 -0.315 0.000 1.081 -14 H CA 1.968 57.746 56.048 -0.451 0.000 1.345 -14 H CB -0.542 28.773 29.762 -0.746 0.000 1.393 -14 H HN 0.552 nan 8.280 nan 0.000 0.520 -13 H N -0.657 118.111 119.070 -0.503 0.000 2.387 -13 H HA -0.160 4.408 4.556 0.020 0.000 0.299 -13 H C 2.206 177.320 175.328 -0.356 0.000 1.090 -13 H CA 1.686 57.450 56.048 -0.473 0.000 1.332 -13 H CB -0.177 29.330 29.762 -0.425 0.000 1.386 -13 H HN 0.588 nan 8.280 nan 0.000 0.516 -12 H N -0.175 118.669 119.070 -0.378 0.000 2.357 -12 H HA -0.118 4.450 4.556 0.020 0.000 0.301 -12 H C 1.916 177.002 175.328 -0.404 0.000 1.082 -12 H CA 1.242 57.063 56.048 -0.378 0.000 1.342 -12 H CB -0.065 29.492 29.762 -0.342 0.000 1.389 -12 H HN 0.499 nan 8.280 nan 0.000 0.511 -11 H N 0.289 119.109 119.070 -0.416 0.000 2.423 -11 H HA -0.004 4.564 4.556 0.020 0.000 0.297 -11 H C 1.289 176.371 175.328 -0.410 0.000 1.075 -11 H CA 0.494 56.298 56.048 -0.405 0.000 1.342 -11 H CB 0.280 29.837 29.762 -0.341 0.000 1.395 -11 H HN 0.232 nan 8.280 nan 0.000 0.530 3 D N 1.980 122.467 120.400 0.144 0.000 2.221 3 D HA -0.018 4.634 4.640 0.020 0.000 0.204 3 D C 1.318 177.662 176.300 0.073 0.000 0.982 3 D CA 1.116 55.176 54.000 0.100 0.000 0.857 3 D CB -0.199 40.648 40.800 0.077 0.000 0.934 3 D HN 0.551 nan 8.370 nan 0.000 0.475 4 F N -0.021 119.840 119.950 -0.148 0.000 2.234 4 F HA -0.187 4.351 4.527 0.020 0.000 0.299 4 F C 1.367 176.907 175.800 -0.434 0.000 1.087 4 F CA 1.211 59.006 58.000 -0.342 0.000 1.340 4 F CB -0.131 38.555 39.000 -0.523 0.000 1.031 4 F HN -0.023 nan 8.300 nan 0.000 0.500 5 Y N -1.014 119.328 120.300 0.070 0.000 2.449 5 Y HA 0.177 4.739 4.550 0.020 0.000 0.254 5 Y C 0.680 176.562 175.900 -0.030 0.000 1.140 5 Y CA -0.681 57.408 58.100 -0.019 0.000 1.272 5 Y CB -0.307 38.178 38.460 0.043 0.000 1.114 5 Y HN -0.169 nan 8.280 nan 0.000 0.525 6 D N 0.529 120.984 120.400 0.091 0.000 2.423 6 D HA 0.249 4.900 4.640 0.020 0.000 0.255 6 D C -2.208 174.096 176.300 0.006 0.000 1.174 6 D CA -1.715 52.320 54.000 0.058 0.000 1.008 6 D CB 0.236 41.077 40.800 0.068 0.000 1.101 6 D HN -0.112 nan 8.370 nan 0.000 0.516 7 P HA 0.185 nan 4.420 nan 0.000 0.266 7 P C -0.388 176.900 177.300 -0.020 0.000 1.195 7 P CA 0.128 63.222 63.100 -0.011 0.000 0.768 7 P CB 0.513 32.212 31.700 -0.002 0.000 0.838 8 R N 0.243 120.723 120.500 -0.033 0.000 2.795 8 R HA 0.568 4.920 4.340 0.020 0.000 0.268 8 R C -1.112 175.169 176.300 -0.031 0.000 1.041 8 R CA -1.016 55.063 56.100 -0.035 0.000 0.927 8 R CB 1.320 31.586 30.300 -0.057 0.000 1.235 8 R HN 0.179 nan 8.270 nan 0.000 0.463 9 E N 1.534 121.719 120.200 -0.026 0.000 2.204 9 E HA 0.323 4.685 4.350 0.020 0.000 0.276 9 E C -0.762 175.821 176.600 -0.027 0.000 0.974 9 E CA -0.835 55.552 56.400 -0.022 0.000 0.815 9 E CB 2.087 31.780 29.700 -0.013 0.000 1.119 9 E HN 0.377 nan 8.360 nan 0.000 0.393 10 R N 2.595 123.079 120.500 -0.027 0.000 2.538 10 R HA 0.163 4.515 4.340 0.020 0.000 0.292 10 R C -1.372 174.916 176.300 -0.021 0.000 1.008 10 R CA -0.537 55.546 56.100 -0.029 0.000 0.896 10 R CB 1.299 31.575 30.300 -0.040 0.000 1.187 10 R HN 0.433 nan 8.270 nan 0.000 0.440 11 D N 6.309 126.699 120.400 -0.017 0.000 2.325 11 D HA 0.167 4.819 4.640 0.020 0.000 0.251 11 D C -1.466 174.825 176.300 -0.015 0.000 1.196 11 D CA -2.004 51.988 54.000 -0.013 0.000 0.866 11 D CB 1.626 42.421 40.800 -0.008 0.000 1.101 11 D HN 0.347 nan 8.370 nan 0.000 0.476 12 P HA -0.093 nan 4.420 nan 0.000 0.234 12 P C 0.873 178.166 177.300 -0.013 0.000 1.167 12 P CA 0.512 63.603 63.100 -0.015 0.000 0.763 12 P CB 0.143 31.836 31.700 -0.012 0.000 0.835 13 S N -1.750 113.943 115.700 -0.010 0.000 2.548 13 S HA 0.081 4.563 4.470 0.020 0.000 0.215 13 S C 0.818 175.410 174.600 -0.013 0.000 0.976 13 S CA -0.320 57.875 58.200 -0.008 0.000 0.908 13 S CB -0.853 62.345 63.200 -0.003 0.000 0.781 13 S HN -0.134 nan 8.310 nan 0.000 0.519 14 V N 2.817 122.720 119.914 -0.019 0.000 2.715 14 V HA 0.261 4.393 4.120 0.020 0.000 0.299 14 V C 0.937 177.008 176.094 -0.039 0.000 1.054 14 V CA -0.366 61.917 62.300 -0.028 0.000 1.077 14 V CB 1.180 32.986 31.823 -0.028 0.000 0.972 14 V HN 0.539 nan 8.190 nan 0.000 0.484 15 S N 4.112 119.777 115.700 -0.058 0.000 2.593 15 S HA 0.015 4.497 4.470 0.020 0.000 0.300 15 S C 1.096 175.659 174.600 -0.062 0.000 1.267 15 S CA 0.084 58.241 58.200 -0.072 0.000 1.065 15 S CB -0.021 63.104 63.200 -0.125 0.000 0.807 15 S HN 0.686 nan 8.310 nan 0.000 0.499 16 R N 2.981 123.452 120.500 -0.048 0.000 2.359 16 R HA 0.147 4.499 4.340 0.020 0.000 0.231 16 R C 0.271 176.549 176.300 -0.037 0.000 0.913 16 R CA -0.098 55.978 56.100 -0.039 0.000 1.075 16 R CB 0.193 30.477 30.300 -0.027 0.000 1.087 16 R HN 0.551 nan 8.270 nan 0.000 0.515 17 R N 2.372 122.841 120.500 -0.052 0.000 2.537 17 R HA 0.106 4.458 4.340 0.020 0.000 0.280 17 R C -2.084 174.189 176.300 -0.044 0.000 1.058 17 R CA -1.385 54.687 56.100 -0.048 0.000 1.057 17 R CB 0.033 30.291 30.300 -0.069 0.000 0.973 17 R HN -0.026 nan 8.270 nan 0.000 0.438 18 P HA -0.047 nan 4.420 nan 0.000 0.273 18 P C -0.752 176.534 177.300 -0.023 0.000 1.250 18 P CA -0.176 62.915 63.100 -0.015 0.000 0.793 18 P CB 0.506 32.206 31.700 0.000 0.000 1.011 19 Q N 0.017 119.809 119.800 -0.014 0.000 2.481 19 Q HA -0.251 4.101 4.340 0.020 0.000 0.272 19 Q C -0.090 175.897 176.000 -0.023 0.000 1.157 19 Q CA 0.538 56.336 55.803 -0.007 0.000 0.935 19 Q CB -1.980 26.761 28.738 0.004 0.000 1.338 19 Q HN 0.522 nan 8.270 nan 0.000 0.494 20 N N -1.666 117.002 118.700 -0.053 0.000 2.828 20 N HA -0.172 4.580 4.740 0.020 0.000 0.248 20 N C -0.409 175.000 175.510 -0.168 0.000 1.044 20 N CA 1.194 54.182 53.050 -0.104 0.000 0.851 20 N CB -0.460 37.984 38.487 -0.073 0.000 1.136 20 N HN 0.340 nan 8.380 nan 0.000 0.572 21 R N 1.267 121.684 120.500 -0.139 0.000 2.582 21 R HA 0.263 4.614 4.340 0.020 0.000 0.271 21 R C 0.902 177.038 176.300 -0.275 0.000 1.078 21 R CA 0.122 56.124 56.100 -0.164 0.000 1.127 21 R CB 0.688 30.940 30.300 -0.079 0.000 1.038 21 R HN 0.166 nan 8.270 nan 0.000 0.500 22 Q N 0.059 119.644 119.800 -0.359 0.000 2.416 22 Q HA 0.284 4.636 4.340 0.020 0.000 0.279 22 Q C -0.124 175.755 176.000 -0.202 0.000 1.101 22 Q CA -0.661 54.838 55.803 -0.506 0.000 0.830 22 Q CB 1.879 29.866 28.738 -1.251 0.000 1.402 22 Q HN 0.732 nan 8.270 nan 0.000 0.445 23 S N -0.239 115.394 115.700 -0.112 0.000 2.600 23 S HA 0.090 4.572 4.470 0.020 0.000 0.265 23 S C 0.477 175.152 174.600 0.126 0.000 1.325 23 S CA -0.280 57.945 58.200 0.041 0.000 1.002 23 S CB 0.572 63.813 63.200 0.069 0.000 0.921 23 S HN 0.443 nan 8.310 nan 0.000 0.554 24 D N 0.925 121.441 120.400 0.193 0.000 2.144 24 D HA -0.111 4.541 4.640 0.020 0.000 0.199 24 D C 1.753 178.198 176.300 0.243 0.000 0.984 24 D CA 1.187 55.379 54.000 0.319 0.000 0.834 24 D CB -0.122 40.952 40.800 0.457 0.000 0.955 24 D HN 0.630 nan 8.370 nan 0.000 0.465 25 E N 0.227 120.547 120.200 0.200 0.000 2.077 25 E HA -0.166 4.196 4.350 0.020 0.000 0.193 25 E C 1.923 178.597 176.600 0.123 0.000 0.989 25 E CA 0.459 56.954 56.400 0.158 0.000 0.800 25 E CB -0.510 29.267 29.700 0.129 0.000 0.746 25 E HN 0.501 nan 8.360 nan 0.000 0.452 26 W N 1.399 122.656 121.300 -0.070 0.000 2.338 26 W HA -0.160 4.510 4.660 0.016 0.000 0.304 26 W C 2.016 178.412 176.519 -0.205 0.000 1.212 26 W CA 1.339 58.611 57.345 -0.120 0.000 1.264 26 W CB -0.217 29.173 29.460 -0.116 0.000 1.142 26 W HN -0.041 nan 8.180 nan 0.000 0.512 27 I N 0.371 120.955 120.570 0.025 0.000 2.179 27 I HA -0.318 3.864 4.170 0.020 0.000 0.242 27 I C 2.749 178.513 176.117 -0.590 0.000 1.088 27 I CA 1.765 62.802 61.300 -0.438 0.000 1.357 27 I CB -0.797 36.621 38.000 -0.969 0.000 1.051 27 I HN -0.018 nan 8.210 nan 0.000 0.409 28 R N 1.022 121.305 120.500 -0.362 0.000 2.096 28 R HA -0.225 4.127 4.340 0.020 0.000 0.240 28 R C 2.156 178.437 176.300 -0.031 0.000 1.139 28 R CA 1.767 57.861 56.100 -0.011 0.000 0.952 28 R CB -0.129 30.320 30.300 0.248 0.000 0.854 28 R HN 0.282 nan 8.270 nan 0.000 0.436 29 E N 0.711 120.826 120.200 -0.142 0.000 2.072 29 E HA -0.180 4.182 4.350 0.020 0.000 0.191 29 E C 1.994 178.429 176.600 -0.276 0.000 0.985 29 E CA 0.792 57.086 56.400 -0.176 0.000 0.801 29 E CB -0.359 29.211 29.700 -0.217 0.000 0.750 29 E HN 0.285 nan 8.360 nan 0.000 0.452 30 L N 0.736 121.665 121.223 -0.491 0.000 2.046 30 L HA -0.143 4.209 4.340 0.020 0.000 0.208 30 L C 2.264 178.987 176.870 -0.243 0.000 1.077 30 L CA 1.314 55.852 54.840 -0.502 0.000 0.747 30 L CB -0.345 41.239 42.059 -0.791 0.000 0.896 30 L HN 0.069 nan 8.230 nan 0.000 0.432 31 L N -1.499 119.602 121.223 -0.203 0.000 2.093 31 L HA -0.196 4.156 4.340 0.020 0.000 0.208 31 L C 2.390 179.385 176.870 0.207 0.000 1.085 31 L CA 0.950 55.782 54.840 -0.014 0.000 0.755 31 L CB -0.428 41.475 42.059 -0.260 0.000 0.904 31 L HN 0.286 nan 8.230 nan 0.000 0.435 32 L N -0.071 121.253 121.223 0.169 0.000 2.201 32 L HA -0.149 4.203 4.340 0.020 0.000 0.212 32 L C 2.732 179.613 176.870 0.019 0.000 1.105 32 L CA 1.051 55.973 54.840 0.137 0.000 0.775 32 L CB -0.372 41.742 42.059 0.092 0.000 0.913 32 L HN 0.380 nan 8.230 nan 0.000 0.440 33 R N 0.186 120.668 120.500 -0.030 0.000 2.254 33 R HA 0.129 4.481 4.340 0.020 0.000 0.195 33 R C 1.046 177.314 176.300 -0.054 0.000 0.957 33 R CA 0.442 56.503 56.100 -0.066 0.000 1.024 33 R CB -0.254 29.983 30.300 -0.105 0.000 0.952 33 R HN 0.126 nan 8.270 nan 0.000 0.484 34 G N 0.148 108.955 108.800 0.012 0.000 2.599 34 G HA2 0.255 4.227 3.960 0.020 0.000 0.264 34 G HA3 0.255 4.227 3.960 0.020 0.000 0.264 34 G C 0.354 175.215 174.900 -0.065 0.000 1.200 34 G CA 0.187 45.333 45.100 0.078 0.000 0.896 34 G HN 0.281 nan 8.290 nan 0.000 0.536 35 T N -2.990 111.548 114.554 -0.027 0.000 3.028 35 T HA 0.314 4.676 4.350 0.020 0.000 0.262 35 T C 0.396 175.106 174.700 0.016 0.000 0.916 35 T CA -0.140 61.843 62.100 -0.196 0.000 0.873 35 T CB 0.302 69.071 68.868 -0.165 0.000 1.232 35 T HN 0.241 nan 8.240 nan 0.000 0.529 36 I N 2.222 122.925 120.570 0.222 0.000 2.474 36 I HA 0.821 5.003 4.170 0.020 0.000 0.294 36 I C -0.120 176.127 176.117 0.216 0.000 1.005 36 I CA -1.089 60.339 61.300 0.213 0.000 1.113 36 I CB 1.335 39.380 38.000 0.075 0.000 1.289 36 I HN 0.385 nan 8.210 nan 0.000 0.436 37 A N 6.431 129.314 122.820 0.104 0.000 2.479 37 A HA 0.903 5.235 4.320 0.020 0.000 0.296 37 A C -0.702 176.806 177.584 -0.127 0.000 1.121 37 A CA -0.739 51.209 52.037 -0.149 0.000 0.743 37 A CB 1.651 20.393 19.000 -0.429 0.000 1.323 37 A HN 0.660 nan 8.150 nan 0.000 0.415 38 R N -0.389 120.015 120.500 -0.160 0.000 2.494 38 R HA 0.612 4.964 4.340 0.020 0.000 0.305 38 R C -1.344 174.849 176.300 -0.178 0.000 0.959 38 R CA -0.297 55.720 56.100 -0.137 0.000 0.864 38 R CB 1.970 32.218 30.300 -0.088 0.000 1.159 38 R HN 0.442 nan 8.270 nan 0.000 0.446 39 V N 2.220 122.018 119.914 -0.193 0.000 2.459 39 V HA 0.743 4.875 4.120 0.020 0.000 0.295 39 V C -0.379 175.669 176.094 -0.076 0.000 1.029 39 V CA -0.880 61.298 62.300 -0.203 0.000 0.874 39 V CB 1.785 33.366 31.823 -0.403 0.000 0.985 39 V HN 0.881 nan 8.190 nan 0.000 0.438 40 A N 3.632 126.432 122.820 -0.033 0.000 2.303 40 A HA 0.896 5.228 4.320 0.020 0.000 0.320 40 A C 0.056 177.655 177.584 0.026 0.000 1.192 40 A CA -0.350 51.704 52.037 0.028 0.000 0.821 40 A CB 1.205 20.227 19.000 0.037 0.000 1.188 40 A HN 0.961 nan 8.150 nan 0.000 0.492 41 T N 0.022 114.591 114.554 0.024 0.000 2.906 41 T HA 0.721 5.083 4.350 0.020 0.000 0.295 41 T C -0.621 173.936 174.700 -0.237 0.000 1.075 41 T CA -0.742 61.303 62.100 -0.093 0.000 1.005 41 T CB 0.976 69.764 68.868 -0.135 0.000 1.136 41 T HN 0.443 nan 8.240 nan 0.000 0.498 42 L N 1.310 122.273 121.223 -0.433 0.000 2.309 42 L HA 0.640 4.991 4.340 0.020 0.000 0.282 42 L C -1.095 175.262 176.870 -0.856 0.000 1.036 42 L CA -0.803 53.765 54.840 -0.454 0.000 0.806 42 L CB 1.125 43.033 42.059 -0.251 0.000 1.220 42 L HN 0.685 nan 8.230 nan 0.000 0.429 43 W N 1.165 122.132 121.300 -0.554 0.000 2.844 43 W HA 0.425 5.095 4.660 0.016 0.000 0.340 43 W C -0.145 176.275 176.519 -0.165 0.000 1.093 43 W CA -0.493 56.545 57.345 -0.512 0.000 1.212 43 W CB 1.550 30.429 29.460 -0.969 0.000 1.422 43 W HN 0.370 nan 8.180 nan 0.000 0.515 44 Q N 1.734 121.643 119.800 0.181 0.000 2.293 44 Q HA 0.497 4.848 4.340 0.020 0.000 0.263 44 Q C 0.380 176.603 176.000 0.372 0.000 1.002 44 Q CA 0.103 56.042 55.803 0.227 0.000 0.910 44 Q CB 0.681 29.496 28.738 0.129 0.000 1.185 44 Q HN 0.700 nan 8.270 nan 0.000 0.401 45 G N 2.114 111.145 108.800 0.386 0.000 2.568 45 G HA2 0.037 4.008 3.960 0.020 0.000 0.293 45 G HA3 0.037 4.008 3.960 0.020 0.000 0.293 45 G C 0.130 175.081 174.900 0.085 0.000 1.347 45 G CA -0.314 44.929 45.100 0.239 0.000 1.039 45 G HN 0.892 nan 8.290 nan 0.000 0.523 46 E N -0.537 119.662 120.200 -0.002 0.000 2.110 46 E HA -0.188 4.174 4.350 0.020 0.000 0.193 46 E C 1.532 178.132 176.600 0.001 0.000 0.988 46 E CA 1.626 58.028 56.400 0.003 0.000 0.804 46 E CB 0.036 29.719 29.700 -0.029 0.000 0.745 46 E HN 0.522 nan 8.360 nan 0.000 0.458 47 D N -1.430 118.959 120.400 -0.020 0.000 2.336 47 D HA 0.031 4.683 4.640 0.020 0.000 0.229 47 D C 1.245 177.552 176.300 0.012 0.000 1.061 47 D CA 0.834 54.828 54.000 -0.009 0.000 0.875 47 D CB 0.255 41.040 40.800 -0.025 0.000 0.904 47 D HN 0.365 nan 8.370 nan 0.000 0.525 48 G N -0.418 108.403 108.800 0.034 0.000 2.225 48 G HA2 -0.209 3.763 3.960 0.020 0.000 0.254 48 G HA3 -0.209 3.763 3.960 0.020 0.000 0.254 48 G C 0.511 175.448 174.900 0.061 0.000 0.988 48 G CA 0.209 45.337 45.100 0.048 0.000 0.625 48 G HN 0.868 nan 8.290 nan 0.000 0.527 49 A N 0.417 123.274 122.820 0.061 0.000 2.354 49 A HA 0.876 5.208 4.320 0.020 0.000 0.269 49 A C 0.879 178.556 177.584 0.154 0.000 1.109 49 A CA 0.920 53.002 52.037 0.076 0.000 0.800 49 A CB 0.689 19.722 19.000 0.054 0.000 1.045 49 A HN 2.083 nan 8.150 nan 0.000 0.489 50 A N 1.398 124.297 122.820 0.132 0.000 2.462 50 A HA 0.556 4.887 4.320 0.020 0.000 0.243 50 A C -0.154 177.598 177.584 0.280 0.000 1.076 50 A CA 0.262 52.391 52.037 0.154 0.000 0.773 50 A CB -0.561 18.464 19.000 0.043 0.000 1.010 50 A HN 1.687 nan 8.150 nan 0.000 0.493 51 F N 1.125 121.102 119.950 0.045 0.000 2.613 51 F HA 0.816 5.340 4.527 -0.005 0.000 0.310 51 F C -3.029 172.837 175.800 0.110 0.000 1.085 51 F CA -2.706 55.344 58.000 0.083 0.000 0.945 51 F CB 2.144 41.213 39.000 0.115 0.000 1.298 51 F HN 0.344 nan 8.300 nan 0.000 0.455 52 P HA 0.294 nan 4.420 nan 0.000 0.288 52 P C -1.207 176.195 177.300 0.169 0.000 1.267 52 P CA -0.108 63.006 63.100 0.023 0.000 0.815 52 P CB 1.331 33.084 31.700 0.088 0.000 0.989 53 F N 1.821 121.738 119.950 -0.055 0.000 2.380 53 F HA 0.472 5.022 4.527 0.039 0.000 0.321 53 F C 0.976 176.766 175.800 -0.017 0.000 1.103 53 F CA -1.391 56.577 58.000 -0.054 0.000 1.067 53 F CB 0.387 39.342 39.000 -0.075 0.000 1.265 53 F HN 0.105 nan 8.300 nan 0.000 0.517 54 I N 1.142 121.800 120.570 0.147 0.000 2.468 54 I HA 0.266 4.448 4.170 0.020 0.000 0.285 54 I C -0.842 175.280 176.117 0.008 0.000 1.039 54 I CA -0.253 61.081 61.300 0.056 0.000 1.074 54 I CB 2.053 40.069 38.000 0.027 0.000 1.228 54 I HN 0.359 nan 8.210 nan 0.000 0.436 55 T N 7.009 121.556 114.554 -0.010 0.000 2.809 55 T HA 0.435 4.797 4.350 0.020 0.000 0.284 55 T C -2.663 171.999 174.700 -0.064 0.000 0.992 55 T CA -1.344 60.734 62.100 -0.036 0.000 0.957 55 T CB 1.914 70.772 68.868 -0.017 0.000 0.942 55 T HN 0.293 nan 8.240 nan 0.000 0.439 56 P HA 0.600 nan 4.420 nan 0.000 0.284 56 P C -1.399 175.877 177.300 -0.041 0.000 1.253 56 P CA -0.695 62.376 63.100 -0.048 0.000 0.800 56 P CB 0.913 32.596 31.700 -0.027 0.000 0.961 57 L N -0.538 120.666 121.223 -0.032 0.000 2.775 57 L HA 0.831 5.183 4.340 0.020 0.000 0.263 57 L C -0.725 176.179 176.870 0.056 0.000 1.017 57 L CA -1.736 53.095 54.840 -0.014 0.000 0.891 57 L CB 0.262 42.291 42.059 -0.051 0.000 1.482 57 L HN 0.336 nan 8.230 nan 0.000 0.410 58 A N 0.478 123.337 122.820 0.064 0.000 2.407 58 A HA 0.700 5.032 4.320 0.020 0.000 0.248 58 A C -0.805 176.911 177.584 0.219 0.000 1.082 58 A CA 0.319 52.420 52.037 0.108 0.000 0.785 58 A CB -0.057 18.988 19.000 0.076 0.000 1.020 58 A HN 1.389 nan 8.150 nan 0.000 0.489 59 Y N -1.599 118.754 120.300 0.088 0.000 2.655 59 Y HA 0.771 5.336 4.550 0.024 0.000 0.336 59 Y C -0.512 175.469 175.900 0.134 0.000 1.154 59 Y CA -0.878 57.314 58.100 0.153 0.000 1.055 59 Y CB 1.132 39.673 38.460 0.134 0.000 1.295 59 Y HN 1.031 nan 8.280 nan 0.000 0.465 60 A N 1.697 124.527 122.820 0.016 0.000 2.427 60 A HA 0.537 4.869 4.320 0.020 0.000 0.298 60 A C -2.446 175.315 177.584 0.295 0.000 1.036 60 A CA -0.672 51.336 52.037 -0.049 0.000 0.701 60 A CB 0.942 19.940 19.000 -0.005 0.000 1.250 60 A HN 0.805 nan 8.150 nan 0.000 0.412 61 Y N 2.479 122.881 120.300 0.169 0.000 2.359 61 Y HA 0.477 5.040 4.550 0.022 0.000 0.334 61 Y C 0.262 176.234 175.900 0.120 0.000 1.058 61 Y CA -0.623 57.605 58.100 0.213 0.000 1.244 61 Y CB 0.623 39.231 38.460 0.246 0.000 1.187 61 Y HN 0.599 nan 8.280 nan 0.000 0.510 62 R N 8.603 129.099 120.500 -0.006 0.000 2.332 62 R HA 0.218 4.570 4.340 0.020 0.000 0.306 62 R C -2.068 174.028 176.300 -0.340 0.000 1.117 62 R CA -1.700 54.300 56.100 -0.167 0.000 1.108 62 R CB 0.955 31.246 30.300 -0.014 0.000 1.126 62 R HN 0.493 nan 8.270 nan 0.000 0.548 63 P HA -0.203 nan 4.420 nan 0.000 0.217 63 P C 0.999 178.208 177.300 -0.151 0.000 1.150 63 P CA 1.168 63.950 63.100 -0.531 0.000 0.832 63 P CB 0.438 31.842 31.700 -0.493 0.000 0.787 64 E N 0.055 120.183 120.200 -0.120 0.000 2.047 64 E HA -0.217 4.145 4.350 0.020 0.000 0.191 64 E C 2.035 178.618 176.600 -0.029 0.000 0.987 64 E CA 1.072 57.440 56.400 -0.054 0.000 0.799 64 E CB -0.208 29.463 29.700 -0.047 0.000 0.752 64 E HN 0.106 nan 8.360 nan 0.000 0.449 65 Q N -0.721 119.063 119.800 -0.026 0.000 2.291 65 Q HA 0.052 4.404 4.340 0.020 0.000 0.205 65 Q C 1.087 177.100 176.000 0.023 0.000 0.970 65 Q CA 1.029 56.832 55.803 -0.001 0.000 0.876 65 Q CB 0.288 29.030 28.738 0.007 0.000 0.935 65 Q HN 0.466 nan 8.270 nan 0.000 0.455 66 G N 1.423 110.251 108.800 0.047 0.000 2.212 66 G HA2 -0.219 3.753 3.960 0.020 0.000 0.255 66 G HA3 -0.219 3.753 3.960 0.020 0.000 0.255 66 G C -0.720 174.266 174.900 0.143 0.000 1.062 66 G CA 0.334 45.492 45.100 0.098 0.000 0.815 66 G HN 0.467 nan 8.290 nan 0.000 0.497 67 D N -1.288 119.230 120.400 0.197 0.000 2.610 67 D HA 0.731 5.383 4.640 0.020 0.000 0.271 67 D C -0.392 176.102 176.300 0.322 0.000 1.174 67 D CA -1.054 53.068 54.000 0.203 0.000 0.949 67 D CB 0.875 41.744 40.800 0.114 0.000 1.430 67 D HN 0.258 nan 8.370 nan 0.000 0.467 68 L N -0.134 121.261 121.223 0.287 0.000 2.362 68 L HA 0.711 5.063 4.340 0.020 0.000 0.271 68 L C -0.162 176.883 176.870 0.291 0.000 1.002 68 L CA -1.163 53.894 54.840 0.361 0.000 0.818 68 L CB 2.053 44.332 42.059 0.367 0.000 1.298 68 L HN 0.513 nan 8.230 nan 0.000 0.420 69 V N -0.019 120.072 119.914 0.296 0.000 2.715 69 V HA 0.865 4.997 4.120 0.020 0.000 0.310 69 V C -1.087 175.208 176.094 0.336 0.000 1.054 69 V CA -0.636 61.772 62.300 0.180 0.000 0.928 69 V CB 1.552 33.443 31.823 0.113 0.000 1.007 69 V HN 0.777 nan 8.190 nan 0.000 0.437 70 Y N 0.977 121.432 120.300 0.258 0.000 2.741 70 Y HA 0.861 5.422 4.550 0.018 0.000 0.339 70 Y C -0.957 175.147 175.900 0.342 0.000 1.226 70 Y CA -1.120 57.136 58.100 0.260 0.000 1.072 70 Y CB 0.941 39.529 38.460 0.212 0.000 1.331 70 Y HN 1.151 nan 8.280 nan 0.000 0.453 71 H N -1.142 118.192 119.070 0.439 0.000 2.806 71 H HA 0.839 5.408 4.556 0.021 0.000 0.367 71 H C -1.400 174.175 175.328 0.412 0.000 1.136 71 H CA -0.597 55.664 56.048 0.356 0.000 1.178 71 H CB 2.432 32.297 29.762 0.172 0.000 1.718 71 H HN 1.006 nan 8.280 nan 0.000 0.540 72 T N 1.775 116.606 114.554 0.461 0.000 3.047 72 T HA 0.223 4.585 4.350 0.020 0.000 0.340 72 T C -0.841 174.081 174.700 0.370 0.000 1.421 72 T CA -0.867 61.424 62.100 0.318 0.000 1.090 72 T CB 0.936 69.958 68.868 0.257 0.000 1.292 72 T HN 0.735 nan 8.240 nan 0.000 0.480 73 N N 1.916 120.765 118.700 0.248 0.000 2.251 73 N HA 0.233 4.984 4.740 0.020 0.000 0.217 73 N C 0.007 175.608 175.510 0.151 0.000 1.124 73 N CA -0.020 53.153 53.050 0.204 0.000 0.843 73 N CB 0.517 39.092 38.487 0.148 0.000 1.024 73 N HN 0.417 nan 8.380 nan 0.000 0.501 74 V N 1.469 121.470 119.914 0.145 0.000 2.572 74 V HA 0.257 4.389 4.120 0.020 0.000 0.291 74 V C 0.492 176.630 176.094 0.073 0.000 1.039 74 V CA -0.309 62.034 62.300 0.072 0.000 1.055 74 V CB 0.797 32.652 31.823 0.054 0.000 0.969 74 V HN 0.076 nan 8.190 nan 0.000 0.482 75 V N 2.320 122.183 119.914 -0.084 0.000 3.188 75 V HA 1.045 5.177 4.120 0.020 0.000 0.305 75 V C 0.095 175.777 176.094 -0.688 0.000 1.232 75 V CA 0.014 62.069 62.300 -0.408 0.000 1.043 75 V CB 1.516 33.277 31.823 -0.103 0.000 1.068 75 V HN 0.838 nan 8.190 nan 0.000 0.439 76 G N 0.474 108.192 108.800 -1.803 0.000 2.945 76 G HA2 0.503 4.475 3.960 0.020 0.000 0.156 76 G HA3 0.503 4.475 3.960 0.020 0.000 0.156 76 G C 0.213 174.947 174.900 -0.276 0.000 1.375 76 G CA 0.176 44.758 45.100 -0.863 0.000 1.039 76 G HN 0.905 nan 8.290 nan 0.000 0.586 77 R N -1.302 119.244 120.500 0.078 0.000 2.005 77 R HA 0.373 4.724 4.340 0.020 0.000 0.213 77 R C 0.572 177.055 176.300 0.305 0.000 1.308 77 R CA 0.508 56.712 56.100 0.173 0.000 1.022 77 R CB -0.986 29.410 30.300 0.159 0.000 0.883 77 R HN 0.311 nan 8.270 nan 0.000 0.470 78 L N 2.091 123.506 121.223 0.319 0.000 2.334 78 L HA 0.519 4.871 4.340 0.020 0.000 0.276 78 L C 0.005 176.960 176.870 0.142 0.000 1.014 78 L CA -1.040 53.935 54.840 0.226 0.000 0.815 78 L CB 2.025 44.148 42.059 0.107 0.000 1.268 78 L HN 0.251 nan 8.230 nan 0.000 0.428 79 R N 1.116 121.476 120.500 -0.232 0.000 2.738 79 R HA 0.214 4.566 4.340 0.020 0.000 0.268 79 R C 0.608 176.699 176.300 -0.348 0.000 1.062 79 R CA -0.028 55.655 56.100 -0.694 0.000 1.158 79 R CB 0.520 30.341 30.300 -0.798 0.000 1.046 79 R HN 0.788 nan 8.270 nan 0.000 0.493 80 A N 1.943 124.535 122.820 -0.380 0.000 2.359 80 A HA 0.015 4.347 4.320 0.020 0.000 0.240 80 A C -0.039 177.459 177.584 -0.144 0.000 1.306 80 A CA -0.025 51.897 52.037 -0.191 0.000 0.898 80 A CB -1.015 17.887 19.000 -0.164 0.000 0.956 80 A HN 0.857 nan 8.150 nan 0.000 0.497 81 N N -1.793 116.815 118.700 -0.154 0.000 2.312 81 N HA 0.693 5.445 4.740 0.020 0.000 0.296 81 N C -0.485 174.988 175.510 -0.063 0.000 1.193 81 N CA -0.272 52.721 53.050 -0.095 0.000 0.773 81 N CB 1.546 39.984 38.487 -0.082 0.000 1.435 81 N HN 0.028 nan 8.380 nan 0.000 0.484 82 A N 0.190 122.987 122.820 -0.038 0.000 2.279 82 A HA 0.881 5.213 4.320 0.020 0.000 0.303 82 A C 0.811 178.387 177.584 -0.014 0.000 1.108 82 A CA 0.132 52.155 52.037 -0.023 0.000 0.830 82 A CB -0.230 18.760 19.000 -0.017 0.000 1.106 82 A HN 1.543 nan 8.150 nan 0.000 0.493 83 G N -0.197 108.600 108.800 -0.006 0.000 2.661 83 G HA2 -0.111 3.861 3.960 0.020 0.000 0.685 83 G HA3 -0.111 3.861 3.960 0.020 0.000 0.685 83 G C 0.162 175.071 174.900 0.015 0.000 1.298 83 G CA 0.258 45.360 45.100 0.002 0.000 0.855 83 G HN 0.788 nan 8.290 nan 0.000 0.560 84 Q N -0.277 119.535 119.800 0.020 0.000 2.083 84 Q HA 0.183 4.535 4.340 0.020 0.000 0.198 84 Q C 1.919 177.957 176.000 0.064 0.000 0.969 84 Q CA 1.273 57.099 55.803 0.037 0.000 0.838 84 Q CB -0.050 28.703 28.738 0.026 0.000 0.900 84 Q HN 0.968 nan 8.270 nan 0.000 0.436 85 G N 0.069 108.886 108.800 0.029 0.000 2.535 85 G HA2 0.339 4.311 3.960 0.020 0.000 0.303 85 G HA3 0.339 4.311 3.960 0.020 0.000 0.303 85 G C -0.874 174.032 174.900 0.010 0.000 1.237 85 G CA -0.489 44.602 45.100 -0.014 0.000 0.986 85 G HN 0.300 nan 8.290 nan 0.000 0.494 86 H N -1.890 117.161 119.070 -0.032 0.000 2.894 86 H HA 0.453 5.017 4.556 0.013 0.000 0.367 86 H C -3.027 172.263 175.328 -0.062 0.000 1.144 86 H CA -2.173 53.823 56.048 -0.087 0.000 1.180 86 H CB 1.207 30.866 29.762 -0.172 0.000 1.758 86 H HN 0.168 nan 8.280 nan 0.000 0.541 87 P HA 0.279 nan 4.420 nan 0.000 0.266 87 P C -0.782 176.556 177.300 0.063 0.000 1.195 87 P CA 0.240 63.350 63.100 0.016 0.000 0.768 87 P CB 0.618 32.323 31.700 0.008 0.000 0.838 88 A N 1.983 124.843 122.820 0.066 0.000 2.520 88 A HA 0.671 5.003 4.320 0.020 0.000 0.298 88 A C -0.834 176.805 177.584 0.092 0.000 1.051 88 A CA -0.396 51.691 52.037 0.085 0.000 0.690 88 A CB 1.132 20.187 19.000 0.092 0.000 1.281 88 A HN 0.378 nan 8.150 nan 0.000 0.402 89 T N 2.013 116.608 114.554 0.069 0.000 2.797 89 T HA 0.583 4.945 4.350 0.020 0.000 0.279 89 T C -0.663 173.984 174.700 -0.089 0.000 0.991 89 T CA -0.157 61.953 62.100 0.016 0.000 0.979 89 T CB 0.894 69.824 68.868 0.102 0.000 0.943 89 T HN 0.643 nan 8.240 nan 0.000 0.444 90 L N 2.804 123.923 121.223 -0.174 0.000 2.341 90 L HA 0.665 5.017 4.340 0.020 0.000 0.278 90 L C -0.535 176.181 176.870 -0.256 0.000 1.005 90 L CA -0.501 54.210 54.840 -0.215 0.000 0.818 90 L CB 1.373 43.309 42.059 -0.204 0.000 1.259 90 L HN 0.477 nan 8.230 nan 0.000 0.418 91 E N 4.184 124.243 120.200 -0.235 0.000 2.222 91 E HA 0.505 4.867 4.350 0.020 0.000 0.267 91 E C -1.950 174.513 176.600 -0.229 0.000 0.884 91 E CA -0.574 55.702 56.400 -0.207 0.000 0.764 91 E CB 2.380 31.998 29.700 -0.137 0.000 1.169 91 E HN 0.451 nan 8.360 nan 0.000 0.413 92 V N 2.884 122.669 119.914 -0.216 0.000 2.588 92 V HA 0.501 4.633 4.120 0.020 0.000 0.304 92 V C -0.522 175.522 176.094 -0.084 0.000 1.042 92 V CA -0.611 61.578 62.300 -0.184 0.000 0.877 92 V CB 1.870 33.530 31.823 -0.271 0.000 0.996 92 V HN 0.781 nan 8.190 nan 0.000 0.425 93 S N 2.767 118.451 115.700 -0.027 0.000 2.588 93 S HA 0.750 5.232 4.470 0.020 0.000 0.275 93 S C -1.160 173.474 174.600 0.057 0.000 1.130 93 S CA -1.102 57.122 58.200 0.041 0.000 0.855 93 S CB 2.432 65.677 63.200 0.075 0.000 1.116 93 S HN 0.669 nan 8.310 nan 0.000 0.472 94 E N 0.946 121.216 120.200 0.116 0.000 2.165 94 E HA 0.449 4.811 4.350 0.020 0.000 0.266 94 E C -1.043 175.756 176.600 0.331 0.000 0.889 94 E CA -0.688 55.809 56.400 0.160 0.000 0.756 94 E CB 1.259 30.993 29.700 0.055 0.000 1.131 94 E HN 0.418 nan 8.360 nan 0.000 0.411 95 I N 2.888 123.602 120.570 0.240 0.000 2.339 95 I HA 0.310 4.492 4.170 0.020 0.000 0.290 95 I C 0.915 177.091 176.117 0.099 0.000 0.994 95 I CA -0.127 61.264 61.300 0.152 0.000 1.191 95 I CB 0.829 38.848 38.000 0.031 0.000 1.343 95 I HN 0.640 nan 8.210 nan 0.000 0.458 96 G N 6.248 114.951 108.800 -0.162 0.000 3.182 96 G HA2 0.285 4.257 3.960 0.020 0.000 0.167 96 G HA3 0.285 4.257 3.960 0.020 0.000 0.167 96 G C -0.106 174.609 174.900 -0.309 0.000 1.537 96 G CA -0.050 44.843 45.100 -0.344 0.000 1.046 96 G HN 0.468 nan 8.290 nan 0.000 0.580 97 Q N -0.474 119.110 119.800 -0.361 0.000 2.214 97 Q HA 0.417 4.768 4.340 0.020 0.000 0.251 97 Q C -1.119 174.734 176.000 -0.245 0.000 0.936 97 Q CA -0.645 55.041 55.803 -0.194 0.000 0.894 97 Q CB 1.656 30.339 28.738 -0.093 0.000 1.252 97 Q HN 0.328 nan 8.270 nan 0.000 0.448 98 F N 1.144 121.058 119.950 -0.059 0.000 2.538 98 F HA 0.101 4.639 4.527 0.019 0.000 0.371 98 F C 0.519 176.298 175.800 -0.035 0.000 1.087 98 F CA 0.063 58.040 58.000 -0.039 0.000 1.250 98 F CB 0.307 39.306 39.000 -0.002 0.000 1.110 98 F HN 0.176 nan 8.300 nan 0.000 0.570 99 L N 6.835 128.125 121.223 0.112 0.000 2.277 99 L HA 0.368 4.720 4.340 0.020 0.000 0.284 99 L C -2.152 174.737 176.870 0.031 0.000 1.028 99 L CA -2.061 52.804 54.840 0.041 0.000 0.835 99 L CB 0.858 42.899 42.059 -0.030 0.000 1.215 99 L HN 0.364 nan 8.230 nan 0.000 0.425 100 P HA 0.207 nan 4.420 nan 0.000 0.274 100 P C -0.665 176.552 177.300 -0.138 0.000 1.231 100 P CA -0.276 62.754 63.100 -0.118 0.000 0.790 100 P CB 2.048 33.658 31.700 -0.150 0.000 0.951 101 S N 0.544 116.111 115.700 -0.222 0.000 2.570 101 S HA 0.300 4.782 4.470 0.020 0.000 0.270 101 S C 0.500 174.968 174.600 -0.220 0.000 1.149 101 S CA -0.697 57.403 58.200 -0.166 0.000 0.837 101 S CB 0.632 63.764 63.200 -0.113 0.000 1.124 101 S HN 0.536 nan 8.310 nan 0.000 0.465 102 N N 1.410 120.027 118.700 -0.139 0.000 2.383 102 N HA 0.095 4.847 4.740 0.020 0.000 0.192 102 N C -0.136 175.253 175.510 -0.203 0.000 1.141 102 N CA -0.037 52.942 53.050 -0.118 0.000 0.851 102 N CB 0.338 38.880 38.487 0.093 0.000 0.976 102 N HN 0.223 nan 8.380 nan 0.000 0.465 103 S N 1.376 116.972 115.700 -0.173 0.000 2.530 103 S HA 0.389 4.871 4.470 0.020 0.000 0.322 103 S C -1.728 172.766 174.600 -0.176 0.000 1.085 103 S CA -1.616 56.474 58.200 -0.183 0.000 1.096 103 S CB 1.403 64.534 63.200 -0.115 0.000 0.988 103 S HN 0.001 nan 8.310 nan 0.000 0.466 104 P HA -0.042 nan 4.420 nan 0.000 0.219 104 P C 1.019 178.248 177.300 -0.118 0.000 1.150 104 P CA 0.573 63.571 63.100 -0.170 0.000 0.814 104 P CB 0.151 31.740 31.700 -0.185 0.000 0.787 105 L N 0.020 121.181 121.223 -0.103 0.000 2.591 105 L HA 0.085 4.437 4.340 0.020 0.000 0.228 105 L C 1.790 178.626 176.870 -0.056 0.000 1.133 105 L CA 1.137 55.935 54.840 -0.071 0.000 0.880 105 L CB -0.917 41.104 42.059 -0.065 0.000 1.033 105 L HN -0.002 nan 8.230 nan 0.000 0.450 106 E N -0.234 119.926 120.200 -0.065 0.000 2.474 106 E HA 0.114 4.476 4.350 0.020 0.000 0.194 106 E C 0.762 177.336 176.600 -0.042 0.000 1.041 106 E CA -0.152 56.219 56.400 -0.049 0.000 0.874 106 E CB 0.501 30.170 29.700 -0.052 0.000 0.914 106 E HN 0.363 nan 8.360 nan 0.000 0.498 107 L N 2.368 123.559 121.223 -0.053 0.000 2.559 107 L HA -0.024 4.328 4.340 0.020 0.000 0.274 107 L C 0.699 177.584 176.870 0.025 0.000 1.205 107 L CA 0.299 55.122 54.840 -0.028 0.000 0.907 107 L CB 0.018 42.045 42.059 -0.053 0.000 1.153 107 L HN 0.034 nan 8.230 nan 0.000 0.490 108 S N 2.280 118.017 115.700 0.060 0.000 2.672 108 S HA 0.627 5.109 4.470 0.020 0.000 0.271 108 S C -1.089 173.531 174.600 0.034 0.000 1.171 108 S CA -0.908 57.329 58.200 0.062 0.000 0.817 108 S CB 1.979 65.196 63.200 0.028 0.000 1.150 108 S HN 0.291 nan 8.310 nan 0.000 0.478 109 V N 1.094 120.962 119.914 -0.077 0.000 2.604 109 V HA 0.490 4.622 4.120 0.020 0.000 0.305 109 V C -0.832 175.150 176.094 -0.186 0.000 1.043 109 V CA -0.600 61.506 62.300 -0.323 0.000 0.888 109 V CB 1.695 33.092 31.823 -0.711 0.000 0.995 109 V HN 0.980 nan 8.190 nan 0.000 0.429 110 Q N 5.515 125.087 119.800 -0.380 0.000 2.311 110 Q HA 0.362 4.714 4.340 0.020 0.000 0.272 110 Q C -1.269 174.573 176.000 -0.263 0.000 1.012 110 Q CA 0.408 55.883 55.803 -0.548 0.000 0.891 110 Q CB 0.723 28.655 28.738 -1.344 0.000 1.201 110 Q HN 0.764 nan 8.270 nan 0.000 0.391 111 Y N -1.151 119.145 120.300 -0.006 0.000 2.609 111 Y HA 0.647 5.210 4.550 0.022 0.000 0.336 111 Y C -1.462 174.686 175.900 0.412 0.000 1.129 111 Y CA -1.423 56.814 58.100 0.229 0.000 1.040 111 Y CB 1.431 39.925 38.460 0.058 0.000 1.310 111 Y HN 0.391 nan 8.280 nan 0.000 0.460 112 R N 1.864 122.625 120.500 0.435 0.000 2.534 112 R HA 0.734 5.086 4.340 0.020 0.000 0.301 112 R C -1.380 175.161 176.300 0.401 0.000 0.961 112 R CA -1.074 55.252 56.100 0.376 0.000 0.871 112 R CB 2.167 32.635 30.300 0.281 0.000 1.170 112 R HN 0.780 nan 8.270 nan 0.000 0.446 113 S N 1.868 117.820 115.700 0.420 0.000 2.572 113 S HA 0.492 4.974 4.470 0.020 0.000 0.274 113 S C -1.261 173.439 174.600 0.167 0.000 1.150 113 S CA -0.602 57.747 58.200 0.249 0.000 0.944 113 S CB 1.605 64.948 63.200 0.238 0.000 1.071 113 S HN 0.245 nan 8.310 nan 0.000 0.479 114 V N 5.851 125.779 119.914 0.024 0.000 2.495 114 V HA 0.555 4.686 4.120 0.020 0.000 0.298 114 V C -0.281 175.729 176.094 -0.141 0.000 1.031 114 V CA -0.576 61.684 62.300 -0.067 0.000 0.871 114 V CB 1.795 33.507 31.823 -0.186 0.000 0.988 114 V HN 0.911 nan 8.190 nan 0.000 0.432 115 M N 4.491 123.984 119.600 -0.178 0.000 2.268 115 M HA 0.575 5.067 4.480 0.020 0.000 0.344 115 M C -1.060 174.935 176.300 -0.507 0.000 1.106 115 M CA -0.672 54.404 55.300 -0.374 0.000 1.010 115 M CB 1.947 34.286 32.600 -0.436 0.000 1.649 115 M HN 0.353 nan 8.290 nan 0.000 0.443 116 V N 3.912 123.511 119.914 -0.524 0.000 2.459 116 V HA 0.508 4.640 4.120 0.020 0.000 0.295 116 V C -0.950 174.834 176.094 -0.517 0.000 1.029 116 V CA -0.559 61.535 62.300 -0.343 0.000 0.874 116 V CB 1.487 33.239 31.823 -0.119 0.000 0.985 116 V HN 0.560 nan 8.190 nan 0.000 0.438 117 F N 2.908 122.899 119.950 0.068 0.000 2.444 117 F HA 0.903 5.434 4.527 0.007 0.000 0.342 117 F C 0.775 176.584 175.800 0.014 0.000 1.121 117 F CA -0.310 57.708 58.000 0.031 0.000 0.997 117 F CB 1.943 40.959 39.000 0.027 0.000 1.130 117 F HN 0.702 nan 8.300 nan 0.000 0.454 118 G N 0.760 109.658 108.800 0.163 0.000 2.588 118 G HA2 0.519 4.491 3.960 0.020 0.000 0.281 118 G HA3 0.519 4.491 3.960 0.020 0.000 0.281 118 G C -1.608 173.317 174.900 0.042 0.000 1.223 118 G CA -0.701 44.449 45.100 0.083 0.000 0.871 118 G HN 0.410 nan 8.290 nan 0.000 0.492 119 T N 0.708 115.262 114.554 0.000 0.000 2.841 119 T HA 0.699 5.061 4.350 0.020 0.000 0.285 119 T C -0.104 174.532 174.700 -0.107 0.000 0.991 119 T CA 0.243 62.307 62.100 -0.061 0.000 0.966 119 T CB 1.358 70.195 68.868 -0.051 0.000 0.962 119 T HN 1.113 nan 8.240 nan 0.000 0.438 120 A N 3.981 126.640 122.820 -0.269 0.000 2.305 120 A HA 0.837 5.169 4.320 0.020 0.000 0.322 120 A C 0.186 177.562 177.584 -0.347 0.000 1.187 120 A CA -0.875 50.977 52.037 -0.309 0.000 0.825 120 A CB 0.645 19.424 19.000 -0.368 0.000 1.164 120 A HN 0.912 nan 8.150 nan 0.000 0.498 121 R N 1.128 121.588 120.500 -0.066 0.000 2.795 121 R HA 0.709 5.061 4.340 0.020 0.000 0.275 121 R C -1.563 174.804 176.300 0.111 0.000 0.981 121 R CA -0.750 55.369 56.100 0.031 0.000 0.917 121 R CB 1.187 31.483 30.300 -0.007 0.000 1.202 121 R HN 0.302 nan 8.270 nan 0.000 0.469 122 V N 3.258 123.216 119.914 0.073 0.000 2.637 122 V HA 0.177 4.308 4.120 0.020 0.000 0.296 122 V C 0.507 176.541 176.094 -0.101 0.000 1.046 122 V CA -0.237 61.990 62.300 -0.122 0.000 1.066 122 V CB 0.787 32.549 31.823 -0.102 0.000 0.968 122 V HN 0.520 nan 8.190 nan 0.000 0.483 123 L N 3.752 124.885 121.223 -0.151 0.000 2.352 123 L HA 0.867 5.219 4.340 0.020 0.000 0.269 123 L C 0.225 177.043 176.870 -0.087 0.000 1.034 123 L CA -0.387 54.397 54.840 -0.094 0.000 0.806 123 L CB 1.637 43.645 42.059 -0.084 0.000 1.244 123 L HN 0.766 nan 8.230 nan 0.000 0.447 124 A N 0.619 123.404 122.820 -0.057 0.000 2.469 124 A HA 0.829 5.161 4.320 0.020 0.000 0.299 124 A C 0.184 177.745 177.584 -0.038 0.000 1.098 124 A CA 0.090 52.098 52.037 -0.047 0.000 0.737 124 A CB 1.320 20.299 19.000 -0.035 0.000 1.312 124 A HN 0.960 nan 8.150 nan 0.000 0.414 125 G N 0.663 109.443 108.800 -0.034 0.000 2.596 125 G HA2 -0.283 3.688 3.960 0.020 0.000 0.295 125 G HA3 -0.283 3.688 3.960 0.020 0.000 0.295 125 G C 0.719 175.602 174.900 -0.028 0.000 1.240 125 G CA 0.668 45.751 45.100 -0.028 0.000 0.985 125 G HN 0.846 nan 8.290 nan 0.000 0.555 126 E N 0.844 121.031 120.200 -0.023 0.000 2.204 126 E HA -0.086 4.276 4.350 0.020 0.000 0.195 126 E C 2.121 178.708 176.600 -0.021 0.000 0.990 126 E CA 1.538 57.926 56.400 -0.021 0.000 0.821 126 E CB -0.311 29.379 29.700 -0.017 0.000 0.750 126 E HN 0.544 nan 8.360 nan 0.000 0.477 127 D N 0.779 121.166 120.400 -0.023 0.000 2.117 127 D HA -0.105 4.547 4.640 0.020 0.000 0.197 127 D C 1.874 178.157 176.300 -0.028 0.000 0.987 127 D CA 1.512 55.498 54.000 -0.023 0.000 0.829 127 D CB -0.238 40.547 40.800 -0.025 0.000 0.961 127 D HN 0.170 nan 8.370 nan 0.000 0.460 128 A N 0.738 123.535 122.820 -0.038 0.000 1.898 128 A HA -0.160 4.171 4.320 0.020 0.000 0.216 128 A C 2.173 179.734 177.584 -0.038 0.000 1.181 128 A CA 1.538 53.547 52.037 -0.047 0.000 0.620 128 A CB -0.482 18.481 19.000 -0.062 0.000 0.819 128 A HN 0.132 nan 8.150 nan 0.000 0.442 129 R N -0.260 120.220 120.500 -0.034 0.000 2.083 129 R HA -0.127 4.225 4.340 0.020 0.000 0.237 129 R C 2.245 178.533 176.300 -0.020 0.000 1.137 129 R CA 1.599 57.681 56.100 -0.030 0.000 0.951 129 R CB -0.413 29.870 30.300 -0.028 0.000 0.851 129 R HN 0.422 nan 8.270 nan 0.000 0.434 130 A N 0.603 123.414 122.820 -0.016 0.000 1.898 130 A HA -0.044 4.287 4.320 0.020 0.000 0.216 130 A C 2.356 179.940 177.584 0.000 0.000 1.181 130 A CA 1.516 53.548 52.037 -0.008 0.000 0.620 130 A CB -0.723 18.272 19.000 -0.009 0.000 0.819 130 A HN 0.552 nan 8.150 nan 0.000 0.442 131 A N -0.171 122.649 122.820 0.000 0.000 1.877 131 A HA -0.060 4.272 4.320 0.020 0.000 0.216 131 A C 2.164 179.768 177.584 0.033 0.000 1.186 131 A CA 1.512 53.559 52.037 0.017 0.000 0.620 131 A CB -0.644 18.361 19.000 0.009 0.000 0.822 131 A HN 0.463 nan 8.150 nan 0.000 0.443 132 L N -0.700 120.532 121.223 0.015 0.000 2.083 132 L HA -0.166 4.186 4.340 0.020 0.000 0.209 132 L C 2.781 179.667 176.870 0.026 0.000 1.083 132 L CA 1.709 56.559 54.840 0.018 0.000 0.752 132 L CB -0.719 41.316 42.059 -0.040 0.000 0.899 132 L HN 0.378 nan 8.230 nan 0.000 0.433 133 T N -1.436 113.125 114.554 0.011 0.000 2.737 133 T HA -0.166 4.195 4.350 0.020 0.000 0.265 133 T C 1.892 176.609 174.700 0.028 0.000 1.038 133 T CA 1.864 63.971 62.100 0.013 0.000 1.144 133 T CB -0.255 68.613 68.868 0.000 0.000 0.866 133 T HN 0.317 nan 8.240 nan 0.000 0.434 134 T N 2.598 117.168 114.554 0.026 0.000 2.720 134 T HA -0.088 4.274 4.350 0.020 0.000 0.268 134 T C 1.902 176.627 174.700 0.042 0.000 1.037 134 T CA 1.053 63.170 62.100 0.027 0.000 1.144 134 T CB -0.523 68.358 68.868 0.021 0.000 0.864 134 T HN 0.116 nan 8.240 nan 0.000 0.444 135 L N 1.242 122.504 121.223 0.066 0.000 1.989 135 L HA -0.087 4.265 4.340 0.020 0.000 0.211 135 L C 2.502 179.440 176.870 0.113 0.000 1.071 135 L CA 1.876 56.769 54.840 0.089 0.000 0.749 135 L CB -0.989 41.159 42.059 0.148 0.000 0.890 135 L HN 0.109 nan 8.230 nan 0.000 0.431 136 S N -0.452 115.329 115.700 0.136 0.000 2.368 136 S HA -0.190 4.292 4.470 0.020 0.000 0.225 136 S C 1.757 176.488 174.600 0.218 0.000 1.030 136 S CA 1.618 59.940 58.200 0.204 0.000 0.999 136 S CB -0.404 62.859 63.200 0.104 0.000 0.844 136 S HN 0.571 nan 8.310 nan 0.000 0.459 137 E N 0.394 120.663 120.200 0.115 0.000 2.208 137 E HA -0.084 4.278 4.350 0.020 0.000 0.193 137 E C 2.205 178.847 176.600 0.071 0.000 0.988 137 E CA 0.511 56.966 56.400 0.091 0.000 0.828 137 E CB -0.010 29.718 29.700 0.046 0.000 0.763 137 E HN 0.172 nan 8.360 nan 0.000 0.478 138 R N 1.203 121.729 120.500 0.043 0.000 2.062 138 R HA -0.090 4.262 4.340 0.020 0.000 0.226 138 R C 2.202 178.478 176.300 -0.040 0.000 1.125 138 R CA 1.431 57.526 56.100 -0.009 0.000 0.966 138 R CB -0.569 29.705 30.300 -0.043 0.000 0.861 138 R HN 0.181 nan 8.270 nan 0.000 0.433 139 V N -1.920 117.968 119.914 -0.042 0.000 3.306 139 V HA 0.281 4.413 4.120 0.020 0.000 0.264 139 V C 0.121 175.977 176.094 -0.396 0.000 1.149 139 V CA 0.625 62.803 62.300 -0.203 0.000 1.143 139 V CB -0.579 31.110 31.823 -0.224 0.000 0.767 139 V HN 0.055 nan 8.190 nan 0.000 0.476 140 F N 2.136 122.079 119.950 -0.011 0.000 2.449 140 F HA 0.593 5.131 4.527 0.019 0.000 0.329 140 F C -2.568 173.227 175.800 -0.009 0.000 1.245 140 F CA -2.714 55.283 58.000 -0.005 0.000 1.193 140 F CB 0.823 39.825 39.000 0.002 0.000 1.425 140 F HN 0.059 nan 8.300 nan 0.000 0.544 141 P HA 0.189 nan 4.420 nan 0.000 0.264 141 P C 0.959 178.297 177.300 0.063 0.000 1.193 141 P CA 0.995 64.124 63.100 0.049 0.000 0.763 141 P CB 0.956 32.660 31.700 0.006 0.000 0.810 142 G N 2.402 111.232 108.800 0.051 0.000 2.258 142 G HA2 -0.254 3.718 3.960 0.020 0.000 0.233 142 G HA3 -0.254 3.718 3.960 0.020 0.000 0.233 142 G C -0.060 174.866 174.900 0.043 0.000 1.006 142 G CA -0.112 45.013 45.100 0.041 0.000 0.620 142 G HN 0.610 nan 8.290 nan 0.000 0.511 143 L N 1.325 122.589 121.223 0.068 0.000 2.416 143 L HA 0.637 4.989 4.340 0.020 0.000 0.272 143 L C -0.346 176.538 176.870 0.023 0.000 1.161 143 L CA -0.257 54.606 54.840 0.040 0.000 0.845 143 L CB 0.501 42.589 42.059 0.048 0.000 1.119 143 L HN -0.043 nan 8.230 nan 0.000 0.464 144 K N 4.983 125.383 120.400 -0.000 0.000 2.450 144 K HA 0.323 4.654 4.320 0.020 0.000 0.257 144 K C -1.082 175.507 176.600 -0.017 0.000 0.953 144 K CA -0.641 55.644 56.287 -0.004 0.000 0.844 144 K CB 1.916 34.414 32.500 -0.003 0.000 1.103 144 K HN 0.417 nan 8.250 nan 0.000 0.429 145 V N 1.903 121.807 119.914 -0.017 0.000 2.540 145 V HA 0.140 4.272 4.120 0.020 0.000 0.297 145 V C 1.516 177.596 176.094 -0.023 0.000 1.024 145 V CA 1.562 63.846 62.300 -0.026 0.000 1.105 145 V CB 0.318 32.127 31.823 -0.023 0.000 0.938 145 V HN 1.090 nan 8.190 nan 0.000 0.482 146 G N 3.392 112.176 108.800 -0.027 0.000 2.217 146 G HA2 -0.246 3.726 3.960 0.020 0.000 0.246 146 G HA3 -0.246 3.726 3.960 0.020 0.000 0.246 146 G C 0.743 175.631 174.900 -0.021 0.000 0.990 146 G CA 0.579 45.665 45.100 -0.023 0.000 0.627 146 G HN 0.708 nan 8.290 nan 0.000 0.522 147 E N -0.764 119.423 120.200 -0.021 0.000 2.538 147 E HA 0.084 4.446 4.350 0.020 0.000 0.188 147 E C 2.328 178.914 176.600 -0.023 0.000 1.014 147 E CA 0.807 57.196 56.400 -0.018 0.000 1.140 147 E CB -0.263 29.428 29.700 -0.013 0.000 1.262 147 E HN 0.235 nan 8.360 nan 0.000 0.488 148 T N 0.827 115.365 114.554 -0.026 0.000 2.788 148 T HA -0.085 4.276 4.350 0.020 0.000 0.268 148 T C 1.185 175.856 174.700 -0.049 0.000 1.044 148 T CA 1.594 63.673 62.100 -0.035 0.000 1.139 148 T CB -0.313 68.531 68.868 -0.039 0.000 0.867 148 T HN 0.411 nan 8.240 nan 0.000 0.454 149 T N 0.638 115.160 114.554 -0.053 0.000 2.940 149 T HA 0.576 4.937 4.350 0.020 0.000 0.288 149 T C -0.125 174.548 174.700 -0.044 0.000 1.033 149 T CA -1.374 60.691 62.100 -0.059 0.000 1.033 149 T CB 1.682 70.503 68.868 -0.078 0.000 1.079 149 T HN 0.431 nan 8.240 nan 0.000 0.496 150 R N 0.765 121.240 120.500 -0.041 0.000 2.784 150 R HA 0.416 4.768 4.340 0.020 0.000 0.266 150 R C -2.589 173.691 176.300 -0.035 0.000 1.044 150 R CA -1.139 54.941 56.100 -0.033 0.000 1.151 150 R CB -1.197 29.085 30.300 -0.030 0.000 1.037 150 R HN 0.330 nan 8.270 nan 0.000 0.478 151 P HA 0.017 nan 4.420 nan 0.000 0.270 151 P C -0.414 176.866 177.300 -0.032 0.000 1.223 151 P CA -0.099 62.983 63.100 -0.028 0.000 0.785 151 P CB 0.411 32.097 31.700 -0.023 0.000 0.923 152 I N 1.159 121.708 120.570 -0.034 0.000 2.517 152 I HA 0.012 4.194 4.170 0.020 0.000 0.285 152 I C 1.147 177.244 176.117 -0.033 0.000 1.106 152 I CA 0.355 61.632 61.300 -0.039 0.000 1.402 152 I CB 0.054 38.028 38.000 -0.043 0.000 1.399 152 I HN 0.384 nan 8.210 nan 0.000 0.535 153 S N 5.084 120.765 115.700 -0.032 0.000 2.693 153 S HA 0.298 4.780 4.470 0.020 0.000 0.276 153 S C 0.928 175.512 174.600 -0.027 0.000 1.192 153 S CA -0.773 57.411 58.200 -0.027 0.000 0.994 153 S CB 1.685 64.871 63.200 -0.024 0.000 1.012 153 S HN 0.540 nan 8.310 nan 0.000 0.550 154 E N 0.840 121.026 120.200 -0.022 0.000 2.110 154 E HA -0.166 4.196 4.350 0.020 0.000 0.193 154 E C 1.419 178.007 176.600 -0.020 0.000 0.988 154 E CA 1.540 57.928 56.400 -0.021 0.000 0.804 154 E CB -0.548 29.142 29.700 -0.017 0.000 0.745 154 E HN 0.901 nan 8.360 nan 0.000 0.458 155 D N 0.753 121.142 120.400 -0.018 0.000 2.117 155 D HA -0.150 4.501 4.640 0.020 0.000 0.197 155 D C 1.391 177.679 176.300 -0.021 0.000 0.987 155 D CA 1.208 55.198 54.000 -0.016 0.000 0.829 155 D CB 0.139 40.931 40.800 -0.013 0.000 0.961 155 D HN -0.030 nan 8.370 nan 0.000 0.460 156 D N -0.056 120.327 120.400 -0.028 0.000 2.104 156 D HA -0.150 4.502 4.640 0.020 0.000 0.194 156 D C 2.277 178.551 176.300 -0.044 0.000 0.994 156 D CA 0.715 54.693 54.000 -0.038 0.000 0.830 156 D CB -0.333 40.438 40.800 -0.048 0.000 0.959 156 D HN 0.334 nan 8.370 nan 0.000 0.452 157 L N 0.592 121.790 121.223 -0.042 0.000 2.083 157 L HA -0.139 4.213 4.340 0.020 0.000 0.209 157 L C 2.389 179.237 176.870 -0.036 0.000 1.083 157 L CA 1.021 55.833 54.840 -0.046 0.000 0.752 157 L CB -0.337 41.696 42.059 -0.042 0.000 0.899 157 L HN -0.025 nan 8.230 nan 0.000 0.433 158 K N 0.303 120.688 120.400 -0.025 0.000 2.209 158 K HA -0.110 4.222 4.320 0.020 0.000 0.204 158 K C 1.833 178.428 176.600 -0.008 0.000 1.048 158 K CA 1.032 57.309 56.287 -0.016 0.000 0.940 158 K CB -0.011 32.483 32.500 -0.010 0.000 0.729 158 K HN 0.358 nan 8.250 nan 0.000 0.451 159 R N 0.151 120.646 120.500 -0.009 0.000 2.334 159 R HA 0.082 4.434 4.340 0.020 0.000 0.216 159 R C -0.127 176.182 176.300 0.014 0.000 0.905 159 R CA 0.211 56.314 56.100 0.005 0.000 1.064 159 R CB 0.827 31.130 30.300 0.005 0.000 1.046 159 R HN -0.074 nan 8.270 nan 0.000 0.508 160 T N 0.024 114.576 114.554 -0.003 0.000 2.879 160 T HA 0.260 4.622 4.350 0.020 0.000 0.290 160 T C -0.461 174.233 174.700 -0.010 0.000 0.993 160 T CA -0.546 61.559 62.100 0.008 0.000 0.975 160 T CB 2.253 71.084 68.868 -0.061 0.000 0.981 160 T HN -0.168 nan 8.240 nan 0.000 0.439 161 S N 2.504 118.222 115.700 0.030 0.000 2.411 161 S HA 0.447 4.929 4.470 0.020 0.000 0.294 161 S C 0.067 174.554 174.600 -0.189 0.000 1.115 161 S CA -0.676 57.453 58.200 -0.119 0.000 1.071 161 S CB 0.314 63.497 63.200 -0.027 0.000 0.967 161 S HN 0.512 nan 8.310 nan 0.000 0.488 162 V N 5.059 124.771 119.914 -0.335 0.000 2.417 162 V HA 0.467 4.599 4.120 0.020 0.000 0.291 162 V C -1.039 174.790 176.094 -0.441 0.000 1.024 162 V CA -0.692 61.478 62.300 -0.216 0.000 0.861 162 V CB 0.627 32.386 31.823 -0.106 0.000 0.985 162 V HN 0.760 nan 8.190 nan 0.000 0.436 163 Y N 1.729 121.898 120.300 -0.219 0.000 2.468 163 Y HA 0.614 5.182 4.550 0.031 0.000 0.342 163 Y C 0.480 176.148 175.900 -0.386 0.000 1.021 163 Y CA -0.671 57.211 58.100 -0.363 0.000 1.079 163 Y CB 2.228 40.294 38.460 -0.657 0.000 1.226 163 Y HN 0.538 nan 8.280 nan 0.000 0.460 164 S N 3.416 119.076 115.700 -0.067 0.000 2.474 164 S HA 0.443 4.925 4.470 0.020 0.000 0.321 164 S C -1.259 173.337 174.600 -0.005 0.000 1.080 164 S CA -0.700 57.480 58.200 -0.033 0.000 1.106 164 S CB 0.197 63.393 63.200 -0.006 0.000 0.984 164 S HN 0.702 nan 8.310 nan 0.000 0.464 165 L N 5.444 126.700 121.223 0.055 0.000 2.270 165 L HA 0.471 4.823 4.340 0.020 0.000 0.286 165 L C -0.210 176.710 176.870 0.083 0.000 1.059 165 L CA -0.252 54.644 54.840 0.093 0.000 0.839 165 L CB 0.760 42.951 42.059 0.220 0.000 1.221 165 L HN 0.633 nan 8.230 nan 0.000 0.431 166 S N 5.721 121.446 115.700 0.041 0.000 2.505 166 S HA 0.368 4.850 4.470 0.020 0.000 0.276 166 S C 0.091 174.711 174.600 0.033 0.000 1.274 166 S CA -0.370 57.852 58.200 0.037 0.000 1.053 166 S CB 0.585 63.792 63.200 0.012 0.000 0.919 166 S HN 0.453 nan 8.310 nan 0.000 0.490 167 I N 2.899 123.487 120.570 0.031 0.000 2.441 167 I HA 0.117 4.299 4.170 0.020 0.000 0.287 167 I C 1.242 177.336 176.117 -0.039 0.000 1.049 167 I CA -0.087 61.212 61.300 -0.001 0.000 1.381 167 I CB 0.728 38.703 38.000 -0.041 0.000 1.409 167 I HN 0.643 nan 8.210 nan 0.000 0.523 168 D N 5.496 125.890 120.400 -0.010 0.000 2.431 168 D HA 0.156 4.808 4.640 0.020 0.000 0.235 168 D C 0.496 176.769 176.300 -0.045 0.000 0.980 168 D CA 0.867 54.855 54.000 -0.021 0.000 0.912 168 D CB 0.717 41.528 40.800 0.018 0.000 1.056 168 D HN 0.503 nan 8.370 nan 0.000 0.494 169 R N -1.001 119.519 120.500 0.033 0.000 2.734 169 R HA 0.450 4.802 4.340 0.020 0.000 0.271 169 R C -1.357 175.078 176.300 0.225 0.000 1.021 169 R CA -0.953 55.191 56.100 0.073 0.000 0.893 169 R CB 1.685 32.107 30.300 0.203 0.000 1.244 169 R HN -0.003 nan 8.270 nan 0.000 0.464 170 W N -0.719 120.652 121.300 0.118 0.000 3.042 170 W HA 0.780 5.448 4.660 0.014 0.000 0.342 170 W C -1.491 175.073 176.519 0.075 0.000 1.240 170 W CA -1.576 55.780 57.345 0.019 0.000 1.166 170 W CB 0.952 30.375 29.460 -0.060 0.000 1.469 170 W HN 0.468 nan 8.180 nan 0.000 0.579 171 S N 0.346 116.191 115.700 0.241 0.000 2.614 171 S HA 0.722 5.204 4.470 0.020 0.000 0.275 171 S C -0.931 173.685 174.600 0.027 0.000 1.161 171 S CA 0.037 58.333 58.200 0.160 0.000 0.969 171 S CB 0.655 63.986 63.200 0.219 0.000 1.059 171 S HN 1.355 nan 8.310 nan 0.000 0.482 172 G N 3.127 111.928 108.800 0.001 0.000 2.542 172 G HA2 0.698 4.670 3.960 0.020 0.000 0.311 172 G HA3 0.698 4.670 3.960 0.020 0.000 0.311 172 G C -1.646 173.199 174.900 -0.093 0.000 1.298 172 G CA -0.659 44.452 45.100 0.019 0.000 0.973 172 G HN 0.633 nan 8.290 nan 0.000 0.487 173 K N 0.577 120.950 120.400 -0.046 0.000 2.464 173 K HA 0.497 4.828 4.320 0.020 0.000 0.253 173 K C -1.209 175.280 176.600 -0.184 0.000 0.933 173 K CA -0.758 55.459 56.287 -0.117 0.000 0.801 173 K CB 3.261 35.824 32.500 0.104 0.000 1.271 173 K HN 0.593 nan 8.250 nan 0.000 0.430 174 E N 2.125 122.113 120.200 -0.354 0.000 2.292 174 E HA 0.265 4.627 4.350 0.020 0.000 0.272 174 E C -1.612 174.769 176.600 -0.364 0.000 0.881 174 E CA -0.684 55.523 56.400 -0.322 0.000 0.754 174 E CB 1.403 30.943 29.700 -0.266 0.000 1.201 174 E HN 0.409 nan 8.360 nan 0.000 0.425 175 N N 4.985 123.372 118.700 -0.522 0.000 2.577 175 N HA 0.143 4.895 4.740 0.020 0.000 0.275 175 N C -1.878 173.541 175.510 -0.151 0.000 1.091 175 N CA -0.369 52.503 53.050 -0.296 0.000 0.843 175 N CB 0.794 39.119 38.487 -0.270 0.000 1.295 175 N HN 0.656 nan 8.380 nan 0.000 0.530 176 W N 4.254 125.441 121.300 -0.187 0.000 1.506 176 W HA 0.499 5.169 4.660 0.018 0.000 0.296 176 W C -0.646 175.836 176.519 -0.063 0.000 0.847 176 W CA -0.561 56.719 57.345 -0.108 0.000 2.203 176 W CB 0.477 29.895 29.460 -0.069 0.000 2.219 176 W HN 0.493 nan 8.180 nan 0.000 0.464 177 A N 0.995 123.805 122.820 -0.017 0.000 2.366 177 A HA 0.206 4.538 4.320 0.020 0.000 0.249 177 A C 0.942 178.501 177.584 -0.043 0.000 1.084 177 A CA 0.321 52.354 52.037 -0.008 0.000 0.794 177 A CB 0.828 19.810 19.000 -0.031 0.000 1.034 177 A HN 0.484 nan 8.150 nan 0.000 0.491 178 E N -0.392 119.812 120.200 0.008 0.000 2.299 178 E HA 0.026 4.388 4.350 0.020 0.000 0.193 178 E C 0.576 177.168 176.600 -0.014 0.000 0.998 178 E CA 0.832 57.233 56.400 0.002 0.000 0.851 178 E CB 0.183 29.906 29.700 0.038 0.000 0.795 178 E HN 0.636 nan 8.360 nan 0.000 0.492 179 Q N -0.127 119.665 119.800 -0.013 0.000 2.309 179 Q HA 0.583 4.935 4.340 0.020 0.000 0.273 179 Q C -1.475 174.515 176.000 -0.017 0.000 1.040 179 Q CA -0.773 55.025 55.803 -0.008 0.000 0.834 179 Q CB 1.674 30.417 28.738 0.009 0.000 1.345 179 Q HN 0.163 nan 8.270 nan 0.000 0.414 180 A N 3.381 126.188 122.820 -0.021 0.000 2.448 180 A HA 0.308 4.640 4.320 0.020 0.000 0.239 180 A C 0.061 177.634 177.584 -0.018 0.000 1.080 180 A CA -0.194 51.829 52.037 -0.024 0.000 0.779 180 A CB 0.068 19.049 19.000 -0.032 0.000 1.026 180 A HN 0.765 nan 8.150 nan 0.000 0.499 181 I N 1.450 122.010 120.570 -0.018 0.000 2.710 181 I HA 0.028 4.210 4.170 0.020 0.000 0.286 181 I C 0.481 176.586 176.117 -0.020 0.000 1.181 181 I CA 0.236 61.528 61.300 -0.013 0.000 1.430 181 I CB 0.354 38.347 38.000 -0.011 0.000 1.367 181 I HN 0.598 nan 8.210 nan 0.000 0.577 182 Q N 4.137 123.931 119.800 -0.009 0.000 2.297 182 Q HA 0.382 4.734 4.340 0.020 0.000 0.269 182 Q C -0.745 175.255 176.000 0.001 0.000 1.051 182 Q CA -0.916 54.882 55.803 -0.008 0.000 0.869 182 Q CB 1.705 30.448 28.738 0.009 0.000 1.346 182 Q HN 0.405 nan 8.270 nan 0.000 0.457 183 E N 0.839 121.044 120.200 0.009 0.000 2.081 183 E HA 0.074 4.436 4.350 0.020 0.000 0.281 183 E C 0.265 176.895 176.600 0.050 0.000 0.986 183 E CA 0.001 56.416 56.400 0.024 0.000 0.796 183 E CB 0.885 30.598 29.700 0.021 0.000 1.085 183 E HN 0.529 nan 8.360 nan 0.000 0.398 184 E N 2.988 123.207 120.200 0.031 0.000 2.150 184 E HA -0.135 4.227 4.350 0.020 0.000 0.193 184 E C 0.173 176.770 176.600 -0.004 0.000 0.985 184 E CA 1.315 57.732 56.400 0.028 0.000 0.814 184 E CB 0.197 29.919 29.700 0.036 0.000 0.752 184 E HN 0.526 nan 8.360 nan 0.000 0.466 185 D N -0.429 119.930 120.400 -0.068 0.000 2.325 185 D HA 0.004 4.656 4.640 0.020 0.000 0.234 185 D C -0.605 175.582 176.300 -0.189 0.000 1.122 185 D CA 0.146 53.946 54.000 -0.335 0.000 0.850 185 D CB -0.131 40.341 40.800 -0.547 0.000 0.921 185 D HN 0.235 nan 8.370 nan 0.000 0.513 186 W N 1.474 122.672 121.300 -0.169 0.000 2.844 186 W HA 0.291 4.964 4.660 0.021 0.000 0.340 186 W C -2.776 173.713 176.519 -0.050 0.000 1.093 186 W CA -2.379 54.911 57.345 -0.092 0.000 1.212 186 W CB 1.729 31.143 29.460 -0.077 0.000 1.422 186 W HN -0.274 nan 8.180 nan 0.000 0.515 187 P HA -0.007 nan 4.420 nan 0.000 0.261 187 P C -0.311 177.003 177.300 0.024 0.000 1.173 187 P CA 0.726 63.696 63.100 -0.217 0.000 0.760 187 P CB 0.357 31.858 31.700 -0.331 0.000 0.783 188 A N 4.424 127.265 122.820 0.035 0.000 2.425 188 A HA 0.164 4.496 4.320 0.020 0.000 0.242 188 A C 0.290 177.934 177.584 0.101 0.000 1.077 188 A CA -0.383 51.699 52.037 0.075 0.000 0.781 188 A CB -0.348 18.685 19.000 0.055 0.000 1.020 188 A HN 0.553 nan 8.150 nan 0.000 0.494 189 L N 1.840 123.125 121.223 0.104 0.000 2.559 189 L HA 0.148 4.500 4.340 0.020 0.000 0.282 189 L C 1.463 178.468 176.870 0.225 0.000 1.232 189 L CA 0.049 54.984 54.840 0.158 0.000 0.885 189 L CB -0.180 41.940 42.059 0.102 0.000 1.131 189 L HN 0.916 nan 8.230 nan 0.000 0.498 190 G N 3.174 112.170 108.800 0.326 0.000 2.667 190 G HA2 0.166 4.138 3.960 0.020 0.000 0.250 190 G HA3 0.166 4.138 3.960 0.020 0.000 0.250 190 G C -1.793 173.219 174.900 0.187 0.000 1.212 190 G CA -0.923 44.308 45.100 0.219 0.000 0.874 190 G HN 0.511 nan 8.290 nan 0.000 0.561 191 P HA -0.100 nan 4.420 nan 0.000 0.219 191 P C 1.740 179.039 177.300 -0.001 0.000 1.146 191 P CA 1.180 64.310 63.100 0.050 0.000 0.808 191 P CB 0.177 31.889 31.700 0.019 0.000 0.779 192 E N -1.219 118.924 120.200 -0.095 0.000 2.463 192 E HA -0.187 4.175 4.350 0.020 0.000 0.201 192 E C 1.197 177.499 176.600 -0.497 0.000 1.045 192 E CA 1.027 57.247 56.400 -0.299 0.000 0.872 192 E CB -1.015 28.436 29.700 -0.414 0.000 0.797 192 E HN 0.417 nan 8.360 nan 0.000 0.538 193 W N 0.323 121.632 121.300 0.016 0.000 2.728 193 W HA 0.298 4.970 4.660 0.020 0.000 0.270 193 W C 2.156 178.685 176.519 0.017 0.000 1.150 193 W CA -0.171 57.184 57.345 0.017 0.000 1.518 193 W CB 0.131 29.604 29.460 0.021 0.000 1.069 193 W HN -0.111 nan 8.180 nan 0.000 0.590 194 L N -0.326 121.050 121.223 0.256 0.000 2.640 194 L HA 0.403 4.755 4.340 0.020 0.000 0.230 194 L C 1.274 178.197 176.870 0.088 0.000 1.123 194 L CA -0.116 54.817 54.840 0.154 0.000 0.900 194 L CB -0.716 41.422 42.059 0.132 0.000 1.146 194 L HN -0.116 nan 8.230 nan 0.000 0.484 195 G N 0.000 108.837 108.800 0.062 0.000 5.446 195 G HA2 0.000 3.972 3.960 0.020 0.000 0.244 195 G HA3 0.000 3.972 3.960 0.020 0.000 0.244 195 G CA 0.000 45.120 45.100 0.033 0.000 0.502 195 G HN 0.000 nan 8.290 nan 0.000 0.925