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 2a1w_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVLMTQSPLS LPVSLGDQAS IScRCSQSIV KSNGHTYLEW YLQKPGRSPK DATA SEQUENCE LLIYKVSNRF SGVPDRFSGS GSGTDFTLRI SRVEAEDLGV YYcFQGSHIP DATA SEQUENCE WTFGGGTKLE SKRADAAPTV SIFPPSSEQL TSGGASVVcF LNNFYPKDIN DATA SEQUENCE VKWKIDGSER QNGVLNSWTD QDSKDSTYSM SSTLTLTKDE YERHNSYTcE DATA SEQUENCE ATHKTSTSPI VKSFNR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.303 176.300 0.004 0.000 2.045 1 D CA 0.000 53.995 54.000 -0.009 0.000 0.868 1 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 2 V N 1.867 121.790 119.914 0.015 0.000 2.389 2 V HA 0.292 4.412 4.120 -0.000 0.000 0.264 2 V C 0.315 176.420 176.094 0.019 0.000 1.049 2 V CA -0.480 61.836 62.300 0.026 0.000 0.932 2 V CB 0.191 32.041 31.823 0.046 0.000 1.011 2 V HN 0.335 nan 8.190 nan 0.000 0.475 3 L N 6.483 127.723 121.223 0.029 0.000 2.278 3 L HA 0.419 4.759 4.340 -0.000 0.000 0.287 3 L C 0.216 177.112 176.870 0.044 0.000 1.072 3 L CA -0.017 54.846 54.840 0.038 0.000 0.819 3 L CB 0.538 42.621 42.059 0.040 0.000 1.176 3 L HN 0.487 nan 8.230 nan 0.000 0.435 4 M N 2.868 122.496 119.600 0.046 0.000 2.108 4 M HA 0.323 4.803 4.480 -0.000 0.000 0.354 4 M C -0.287 176.062 176.300 0.083 0.000 1.229 4 M CA -0.046 55.285 55.300 0.052 0.000 1.081 4 M CB 0.915 33.530 32.600 0.025 0.000 1.606 4 M HN 0.419 nan 8.290 nan 0.000 0.467 5 T N 3.787 118.394 114.554 0.089 0.000 2.779 5 T HA 0.427 4.777 4.350 -0.000 0.000 0.280 5 T C -0.064 174.708 174.700 0.120 0.000 0.987 5 T CA -0.615 61.544 62.100 0.098 0.000 0.966 5 T CB 1.595 70.513 68.868 0.082 0.000 0.933 5 T HN 0.518 nan 8.240 nan 0.000 0.442 6 Q N 1.778 121.658 119.800 0.134 0.000 2.274 6 Q HA 0.690 5.030 4.340 -0.000 0.000 0.260 6 Q C -0.460 175.619 176.000 0.133 0.000 0.974 6 Q CA -0.822 55.079 55.803 0.163 0.000 0.876 6 Q CB 1.857 30.712 28.738 0.194 0.000 1.297 6 Q HN 0.787 nan 8.270 nan 0.000 0.446 7 S N 1.211 116.994 115.700 0.137 0.000 2.533 7 S HA 0.669 5.139 4.470 -0.000 0.000 0.271 7 S C -2.835 171.821 174.600 0.093 0.000 1.143 7 S CA -1.273 56.986 58.200 0.098 0.000 0.891 7 S CB 2.054 65.301 63.200 0.078 0.000 1.105 7 S HN 0.327 nan 8.310 nan 0.000 0.468 8 P HA 0.395 nan 4.420 nan 0.000 0.289 8 P C 0.545 177.881 177.300 0.061 0.000 1.299 8 P CA -0.814 62.319 63.100 0.055 0.000 0.766 8 P CB 0.797 32.521 31.700 0.039 0.000 1.226 9 L N -0.591 120.658 121.223 0.045 0.000 2.071 9 L HA 0.004 4.344 4.340 -0.000 0.000 0.201 9 L C 1.456 178.349 176.870 0.038 0.000 1.076 9 L CA 1.359 56.223 54.840 0.040 0.000 0.755 9 L CB -0.553 41.519 42.059 0.022 0.000 0.915 9 L HN 0.475 nan 8.230 nan 0.000 0.445 10 S N -0.531 115.185 115.700 0.028 0.000 2.578 10 S HA 0.647 5.117 4.470 -0.000 0.000 0.301 10 S C -0.838 173.790 174.600 0.046 0.000 1.091 10 S CA -0.669 57.555 58.200 0.040 0.000 1.032 10 S CB 2.554 65.767 63.200 0.020 0.000 1.064 10 S HN 0.056 nan 8.310 nan 0.000 0.508 11 L N 1.877 123.139 121.223 0.065 0.000 2.555 11 L HA 0.584 4.924 4.340 -0.000 0.000 0.264 11 L C -3.086 173.830 176.870 0.076 0.000 0.972 11 L CA -1.593 53.282 54.840 0.057 0.000 0.876 11 L CB 2.047 44.129 42.059 0.038 0.000 1.216 11 L HN 0.514 nan 8.230 nan 0.000 0.415 12 P HA 0.460 nan 4.420 nan 0.000 0.297 12 P C -1.104 176.242 177.300 0.076 0.000 1.331 12 P CA -0.366 62.804 63.100 0.116 0.000 0.803 12 P CB 1.502 33.309 31.700 0.178 0.000 0.929 13 V N 0.447 120.393 119.914 0.054 0.000 2.864 13 V HA 0.619 4.739 4.120 -0.000 0.000 0.314 13 V C 0.060 176.161 176.094 0.012 0.000 1.073 13 V CA -0.926 61.387 62.300 0.022 0.000 0.956 13 V CB 1.780 33.599 31.823 -0.007 0.000 1.023 13 V HN 0.336 nan 8.190 nan 0.000 0.435 14 S N 3.619 119.319 115.700 -0.001 0.000 2.528 14 S HA 0.477 4.947 4.470 -0.000 0.000 0.277 14 S C -0.131 174.454 174.600 -0.025 0.000 1.297 14 S CA -0.401 57.790 58.200 -0.016 0.000 1.052 14 S CB 0.600 63.791 63.200 -0.015 0.000 0.917 14 S HN 0.592 nan 8.310 nan 0.000 0.492 15 L N 3.252 124.457 121.223 -0.030 0.000 2.601 15 L HA 0.213 4.553 4.340 -0.000 0.000 0.277 15 L C 1.553 178.401 176.870 -0.036 0.000 1.219 15 L CA 1.634 56.454 54.840 -0.033 0.000 0.915 15 L CB -0.782 41.258 42.059 -0.032 0.000 1.160 15 L HN 1.056 nan 8.230 nan 0.000 0.494 16 G N 1.910 110.683 108.800 -0.044 0.000 2.259 16 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.217 16 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.217 16 G C 0.389 175.257 174.900 -0.053 0.000 1.001 16 G CA 0.043 45.115 45.100 -0.046 0.000 0.627 16 G HN 0.540 nan 8.290 nan 0.000 0.501 17 D N 0.568 120.937 120.400 -0.052 0.000 2.469 17 D HA 0.580 5.220 4.640 -0.000 0.000 0.278 17 D C 0.832 177.086 176.300 -0.077 0.000 1.231 17 D CA 0.037 54.005 54.000 -0.054 0.000 1.075 17 D CB 0.244 41.020 40.800 -0.040 0.000 1.121 17 D HN 0.389 nan 8.370 nan 0.000 0.571 18 Q N -0.614 119.141 119.800 -0.075 0.000 2.306 18 Q HA 0.721 5.061 4.340 -0.000 0.000 0.265 18 Q C -1.179 174.762 176.000 -0.097 0.000 1.022 18 Q CA -0.978 54.766 55.803 -0.099 0.000 0.853 18 Q CB 2.343 31.028 28.738 -0.088 0.000 1.327 18 Q HN 0.428 nan 8.270 nan 0.000 0.449 19 A N 1.119 123.859 122.820 -0.134 0.000 2.435 19 A HA 0.761 5.081 4.320 -0.000 0.000 0.304 19 A C -1.024 176.465 177.584 -0.158 0.000 1.064 19 A CA -0.593 51.364 52.037 -0.132 0.000 0.727 19 A CB 1.852 20.763 19.000 -0.149 0.000 1.284 19 A HN 0.551 nan 8.150 nan 0.000 0.415 20 S N 1.025 116.651 115.700 -0.123 0.000 2.659 20 S HA 0.572 5.042 4.470 -0.000 0.000 0.312 20 S C -0.802 173.741 174.600 -0.095 0.000 1.114 20 S CA -0.181 57.947 58.200 -0.120 0.000 1.063 20 S CB 0.620 63.777 63.200 -0.070 0.000 0.996 20 S HN 0.522 nan 8.310 nan 0.000 0.478 21 I N 2.345 122.829 120.570 -0.143 0.000 2.378 21 I HA 0.394 4.564 4.170 -0.000 0.000 0.291 21 I C 0.208 176.384 176.117 0.099 0.000 0.992 21 I CA -0.175 61.102 61.300 -0.039 0.000 1.154 21 I CB 1.863 39.807 38.000 -0.092 0.000 1.315 21 I HN 0.430 nan 8.210 nan 0.000 0.448 22 S N 4.246 120.067 115.700 0.202 0.000 2.651 22 S HA 0.551 5.021 4.470 -0.000 0.000 0.291 22 S C -0.985 173.839 174.600 0.374 0.000 1.141 22 S CA -0.537 57.830 58.200 0.279 0.000 1.027 22 S CB 1.767 65.063 63.200 0.161 0.000 1.043 22 S HN 0.749 nan 8.310 nan 0.000 0.530 23 c N 3.617 122.441 118.600 0.373 0.000 2.620 23 c HA 0.596 5.166 4.570 -0.000 0.000 0.356 23 c C -0.627 173.609 174.090 0.244 0.000 1.082 23 c CA -0.597 55.894 56.329 0.269 0.000 1.293 23 c CB -0.240 42.352 42.510 0.138 0.000 1.836 23 c HN 1.000 nan 8.230 nan 0.000 0.453 24 R N 3.400 124.003 120.500 0.172 0.000 2.540 24 R HA 0.775 5.115 4.340 -0.000 0.000 0.287 24 R C -0.713 175.667 176.300 0.133 0.000 0.980 24 R CA -0.201 55.990 56.100 0.151 0.000 0.966 24 R CB 1.334 31.696 30.300 0.103 0.000 1.106 24 R HN 0.811 nan 8.270 nan 0.000 0.480 25 C N 0.859 120.246 119.300 0.144 0.000 2.435 25 C HA 0.241 4.701 4.460 -0.000 0.000 0.333 25 C C 1.647 176.687 174.990 0.084 0.000 1.202 25 C CA -0.579 58.507 59.018 0.114 0.000 1.830 25 C CB 1.750 29.585 27.740 0.159 0.000 2.326 25 C HN 1.000 nan 8.230 nan 0.000 0.507 26 S N 0.738 116.476 115.700 0.064 0.000 2.562 26 S HA 0.056 4.526 4.470 -0.000 0.000 0.221 26 S C 0.187 174.814 174.600 0.045 0.000 0.975 26 S CA 0.057 58.286 58.200 0.048 0.000 0.918 26 S CB -0.255 62.967 63.200 0.037 0.000 0.772 26 S HN 0.933 nan 8.310 nan 0.000 0.531 27 Q N -0.232 119.604 119.800 0.060 0.000 2.630 27 Q HA 0.529 4.869 4.340 -0.000 0.000 0.295 27 Q C -0.958 175.103 176.000 0.101 0.000 0.944 27 Q CA -0.950 54.890 55.803 0.060 0.000 0.766 27 Q CB 0.754 29.511 28.738 0.032 0.000 1.471 27 Q HN 0.017 nan 8.270 nan 0.000 0.416 28 S N 0.438 116.201 115.700 0.106 0.000 2.552 28 S HA 0.136 4.606 4.470 -0.000 0.000 0.289 28 S C 0.681 175.419 174.600 0.229 0.000 1.304 28 S CA -0.194 58.097 58.200 0.151 0.000 1.063 28 S CB -0.196 63.081 63.200 0.128 0.000 0.848 28 S HN 0.611 nan 8.310 nan 0.000 0.499 29 I N 2.532 123.215 120.570 0.188 0.000 3.877 29 I HA 0.419 4.589 4.170 -0.000 0.000 0.332 29 I C -0.516 175.605 176.117 0.007 0.000 1.525 29 I CA -0.734 60.613 61.300 0.078 0.000 1.146 29 I CB 0.425 38.403 38.000 -0.036 0.000 1.137 29 I HN 0.221 nan 8.210 nan 0.000 0.424 30 V N 2.550 122.523 119.914 0.098 0.000 2.479 30 V HA 0.088 4.208 4.120 -0.000 0.000 0.281 30 V C 0.760 176.888 176.094 0.056 0.000 1.031 30 V CA 0.037 62.376 62.300 0.064 0.000 1.038 30 V CB 0.656 32.525 31.823 0.077 0.000 0.981 30 V HN 0.420 nan 8.190 nan 0.000 0.478 31 K N 3.139 123.553 120.400 0.024 0.000 2.138 31 K HA 0.129 4.449 4.320 -0.000 0.000 0.251 31 K C 1.516 178.180 176.600 0.106 0.000 1.015 31 K CA 0.289 56.611 56.287 0.060 0.000 0.917 31 K CB 0.719 33.312 32.500 0.155 0.000 1.021 31 K HN 0.796 nan 8.250 nan 0.000 0.485 32 S N 1.015 116.792 115.700 0.130 0.000 2.423 32 S HA -0.251 4.219 4.470 -0.000 0.000 0.238 32 S C 1.182 175.811 174.600 0.047 0.000 1.028 32 S CA 1.801 60.055 58.200 0.090 0.000 1.000 32 S CB -0.814 62.440 63.200 0.089 0.000 0.797 32 S HN 0.834 nan 8.310 nan 0.000 0.487 33 N N 0.659 119.391 118.700 0.054 0.000 2.398 33 N HA 0.252 4.992 4.740 -0.000 0.000 0.188 33 N C 1.254 176.634 175.510 -0.217 0.000 1.122 33 N CA 0.387 53.434 53.050 -0.005 0.000 0.866 33 N CB 0.039 38.594 38.487 0.114 0.000 0.970 33 N HN 0.570 nan 8.380 nan 0.000 0.462 34 G N 0.606 109.302 108.800 -0.174 0.000 2.175 34 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.244 34 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.244 34 G C -0.370 174.344 174.900 -0.310 0.000 0.982 34 G CA -0.135 44.813 45.100 -0.253 0.000 0.641 34 G HN 0.536 nan 8.290 nan 0.000 0.527 35 H N 0.626 119.683 119.070 -0.020 0.000 2.479 35 H HA 0.580 5.136 4.556 0.000 0.000 0.335 35 H C -0.251 174.914 175.328 -0.272 0.000 1.142 35 H CA 0.322 56.258 56.048 -0.186 0.000 1.234 35 H CB 1.402 30.977 29.762 -0.313 0.000 1.503 35 H HN 0.095 nan 8.280 nan 0.000 0.510 36 T N 3.622 118.056 114.554 -0.200 0.000 2.753 36 T HA 0.163 4.513 4.350 -0.000 0.000 0.297 36 T C 0.122 174.592 174.700 -0.383 0.000 0.981 36 T CA -0.497 61.486 62.100 -0.194 0.000 0.956 36 T CB -0.224 68.623 68.868 -0.036 0.000 0.936 36 T HN 0.390 nan 8.240 nan 0.000 0.463 37 Y N 2.933 123.149 120.300 -0.140 0.000 2.880 37 Y HA 0.385 4.935 4.550 -0.000 0.000 0.386 37 Y C 0.281 176.037 175.900 -0.240 0.000 1.172 37 Y CA -0.882 57.127 58.100 -0.151 0.000 1.770 37 Y CB -0.142 38.222 38.460 -0.160 0.000 1.809 37 Y HN 0.494 nan 8.280 nan 0.000 0.472 38 L N 2.090 123.171 121.223 -0.237 0.000 2.305 38 L HA 0.358 4.698 4.340 -0.000 0.000 0.281 38 L C -0.332 176.440 176.870 -0.164 0.000 1.085 38 L CA 0.129 54.753 54.840 -0.359 0.000 0.813 38 L CB 0.568 42.207 42.059 -0.700 0.000 1.157 38 L HN 0.316 nan 8.230 nan 0.000 0.436 39 E N 3.725 123.850 120.200 -0.125 0.000 2.317 39 E HA 0.290 4.640 4.350 -0.000 0.000 0.270 39 E C -1.836 174.682 176.600 -0.137 0.000 0.885 39 E CA -0.579 55.800 56.400 -0.034 0.000 0.760 39 E CB 1.515 31.260 29.700 0.075 0.000 1.227 39 E HN 0.485 nan 8.360 nan 0.000 0.434 40 W N 1.399 122.671 121.300 -0.046 0.000 2.529 40 W HA 0.398 5.058 4.660 -0.000 0.000 0.321 40 W C -0.766 175.681 176.519 -0.121 0.000 1.047 40 W CA -0.439 56.947 57.345 0.068 0.000 1.216 40 W CB 0.957 30.486 29.460 0.116 0.000 1.357 40 W HN 0.452 nan 8.180 nan 0.000 0.489 41 Y N 3.087 123.637 120.300 0.417 0.000 2.468 41 Y HA 0.576 5.126 4.550 -0.000 0.000 0.342 41 Y C -0.289 175.759 175.900 0.247 0.000 1.021 41 Y CA -1.314 56.940 58.100 0.256 0.000 1.079 41 Y CB 1.558 40.141 38.460 0.205 0.000 1.226 41 Y HN 0.169 nan 8.280 nan 0.000 0.460 42 L N 3.267 124.605 121.223 0.192 0.000 2.322 42 L HA 0.519 4.859 4.340 -0.000 0.000 0.281 42 L C -0.965 175.894 176.870 -0.019 0.000 1.014 42 L CA -0.543 54.227 54.840 -0.117 0.000 0.815 42 L CB 1.645 43.540 42.059 -0.273 0.000 1.247 42 L HN 0.705 nan 8.230 nan 0.000 0.421 43 Q N 4.290 124.062 119.800 -0.047 0.000 2.325 43 Q HA 0.419 4.759 4.340 -0.000 0.000 0.270 43 Q C -1.281 174.701 176.000 -0.029 0.000 1.020 43 Q CA -0.703 55.114 55.803 0.024 0.000 0.785 43 Q CB 1.464 30.299 28.738 0.161 0.000 1.259 43 Q HN 0.672 nan 8.270 nan 0.000 0.452 44 K N 4.007 124.397 120.400 -0.018 0.000 2.110 44 K HA 0.457 4.777 4.320 -0.000 0.000 0.263 44 K C -2.357 174.247 176.600 0.007 0.000 0.975 44 K CA -1.916 54.365 56.287 -0.010 0.000 0.895 44 K CB 1.030 33.527 32.500 -0.005 0.000 1.060 44 K HN 0.463 nan 8.250 nan 0.000 0.448 45 P HA -0.131 nan 4.420 nan 0.000 0.261 45 P C 0.682 177.989 177.300 0.012 0.000 1.173 45 P CA 0.941 64.052 63.100 0.019 0.000 0.760 45 P CB 0.437 32.150 31.700 0.023 0.000 0.783 46 G N 2.797 111.603 108.800 0.010 0.000 2.304 46 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.252 46 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.252 46 G C 0.367 175.265 174.900 -0.003 0.000 1.014 46 G CA -0.057 45.045 45.100 0.003 0.000 0.619 46 G HN 0.625 nan 8.290 nan 0.000 0.525 47 R N 0.493 120.991 120.500 -0.003 0.000 2.797 47 R HA 0.674 5.014 4.340 -0.000 0.000 0.251 47 R C 0.421 176.711 176.300 -0.017 0.000 1.107 47 R CA 0.041 56.136 56.100 -0.008 0.000 1.084 47 R CB 1.272 31.571 30.300 -0.002 0.000 1.205 47 R HN 0.452 nan 8.270 nan 0.000 0.515 48 S N 0.423 116.108 115.700 -0.025 0.000 2.654 48 S HA 0.444 4.914 4.470 -0.000 0.000 0.283 48 S C -2.446 172.135 174.600 -0.032 0.000 1.180 48 S CA -1.525 56.647 58.200 -0.047 0.000 1.021 48 S CB 1.194 64.357 63.200 -0.062 0.000 1.018 48 S HN 0.267 nan 8.310 nan 0.000 0.532 49 P HA 0.206 nan 4.420 nan 0.000 0.264 49 P C -0.816 176.534 177.300 0.083 0.000 1.183 49 P CA 0.080 63.188 63.100 0.013 0.000 0.763 49 P CB 0.240 31.860 31.700 -0.133 0.000 0.807 50 K N 3.520 123.999 120.400 0.133 0.000 2.244 50 K HA 0.443 4.763 4.320 -0.000 0.000 0.260 50 K C -1.215 175.421 176.600 0.060 0.000 0.951 50 K CA -0.930 55.405 56.287 0.079 0.000 0.826 50 K CB 0.601 33.114 32.500 0.022 0.000 1.108 50 K HN 0.192 nan 8.250 nan 0.000 0.433 51 L N 6.271 127.415 121.223 -0.131 0.000 2.361 51 L HA 0.240 4.580 4.340 -0.000 0.000 0.278 51 L C -0.419 176.262 176.870 -0.316 0.000 1.113 51 L CA 0.452 54.984 54.840 -0.513 0.000 0.849 51 L CB -0.049 41.521 42.059 -0.816 0.000 1.155 51 L HN 0.956 nan 8.230 nan 0.000 0.452 52 L N 4.861 125.937 121.223 -0.246 0.000 2.416 52 L HA 0.287 4.627 4.340 -0.000 0.000 0.188 52 L C 0.130 177.011 176.870 0.020 0.000 1.145 52 L CA -0.100 54.659 54.840 -0.135 0.000 0.826 52 L CB -0.057 41.869 42.059 -0.222 0.000 1.064 52 L HN 0.422 nan 8.230 nan 0.000 0.490 53 I N 0.223 120.836 120.570 0.072 0.000 2.412 53 I HA 0.254 4.424 4.170 -0.000 0.000 0.296 53 I C -0.744 175.474 176.117 0.168 0.000 0.987 53 I CA -0.612 60.779 61.300 0.151 0.000 1.180 53 I CB 1.105 39.249 38.000 0.240 0.000 1.340 53 I HN 0.109 nan 8.210 nan 0.000 0.455 54 Y N 2.476 122.805 120.300 0.049 0.000 2.536 54 Y HA 0.559 5.109 4.550 0.000 0.000 0.347 54 Y C 0.399 176.314 175.900 0.025 0.000 1.000 54 Y CA -1.651 56.457 58.100 0.013 0.000 1.051 54 Y CB 1.290 39.760 38.460 0.016 0.000 1.259 54 Y HN 0.656 nan 8.280 nan 0.000 0.468 55 K N 2.792 123.216 120.400 0.039 0.000 3.244 55 K HA -0.234 4.086 4.320 -0.000 0.000 0.270 55 K C 0.029 176.548 176.600 -0.134 0.000 1.016 55 K CA 0.852 57.072 56.287 -0.113 0.000 0.754 55 K CB -1.083 31.334 32.500 -0.139 0.000 1.326 55 K HN 0.994 nan 8.250 nan 0.000 0.465 56 V N -3.032 116.847 119.914 -0.058 0.000 0.449 56 V HA -0.462 3.658 4.120 -0.000 0.000 0.092 56 V C 0.651 176.814 176.094 0.114 0.000 2.531 56 V CA 2.639 64.978 62.300 0.065 0.000 3.708 56 V CB -1.468 30.428 31.823 0.122 0.000 0.981 56 V HN 1.061 nan 8.190 nan 0.000 1.031 57 S N -1.264 114.429 115.700 -0.012 0.000 3.078 57 S HA 0.379 4.849 4.470 -0.000 0.000 0.248 57 S C -0.474 174.056 174.600 -0.117 0.000 0.857 57 S CA 0.153 58.343 58.200 -0.017 0.000 1.139 57 S CB -0.044 63.160 63.200 0.007 0.000 1.186 57 S HN 0.740 nan 8.310 nan 0.000 0.567 58 N N 1.728 120.260 118.700 -0.279 0.000 2.417 58 N HA 0.414 5.154 4.740 -0.000 0.000 0.274 58 N C -0.730 174.630 175.510 -0.250 0.000 0.987 58 N CA -0.638 52.160 53.050 -0.420 0.000 0.912 58 N CB 1.000 38.901 38.487 -0.976 0.000 1.177 58 N HN 0.192 nan 8.380 nan 0.000 0.490 59 R N 1.811 122.287 120.500 -0.039 0.000 2.449 59 R HA 0.108 4.447 4.340 -0.000 0.000 0.296 59 R C -0.223 176.228 176.300 0.251 0.000 1.047 59 R CA -0.070 56.090 56.100 0.100 0.000 1.018 59 R CB 0.321 30.669 30.300 0.079 0.000 0.962 59 R HN 0.455 nan 8.270 nan 0.000 0.428 60 F N 0.986 121.038 119.950 0.171 0.000 2.373 60 F HA 0.075 4.602 4.527 -0.000 0.000 0.302 60 F C 0.478 176.317 175.800 0.065 0.000 1.247 60 F CA -0.051 58.050 58.000 0.168 0.000 1.169 60 F CB 0.811 39.855 39.000 0.074 0.000 1.309 60 F HN 0.410 nan 8.300 nan 0.000 0.537 61 S N 1.331 116.593 115.700 -0.730 0.000 2.575 61 S HA 0.324 4.794 4.470 -0.000 0.000 0.295 61 S C 0.807 175.371 174.600 -0.061 0.000 1.267 61 S CA 0.434 58.393 58.200 -0.401 0.000 1.074 61 S CB -0.162 62.691 63.200 -0.578 0.000 0.829 61 S HN 1.319 nan 8.310 nan 0.000 0.497 62 G N 1.823 110.604 108.800 -0.031 0.000 2.168 62 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.257 62 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.257 62 G C 0.056 174.991 174.900 0.057 0.000 0.997 62 G CA 0.079 45.193 45.100 0.023 0.000 0.708 62 G HN 0.736 nan 8.290 nan 0.000 0.520 63 V N 1.962 121.915 119.914 0.064 0.000 2.406 63 V HA 0.419 4.539 4.120 -0.000 0.000 0.272 63 V C -1.293 174.887 176.094 0.144 0.000 1.043 63 V CA -1.423 60.915 62.300 0.063 0.000 0.915 63 V CB 1.410 33.236 31.823 0.005 0.000 0.988 63 V HN 0.172 nan 8.190 nan 0.000 0.466 64 P HA 0.197 nan 4.420 nan 0.000 0.271 64 P C 0.259 177.704 177.300 0.242 0.000 1.218 64 P CA -0.349 62.888 63.100 0.228 0.000 0.780 64 P CB 0.599 32.441 31.700 0.237 0.000 0.901 65 D N 1.806 122.279 120.400 0.121 0.000 2.271 65 D HA -0.196 4.444 4.640 -0.000 0.000 0.207 65 D C 1.737 178.068 176.300 0.053 0.000 0.983 65 D CA 1.096 55.145 54.000 0.081 0.000 0.878 65 D CB -0.267 40.555 40.800 0.036 0.000 0.920 65 D HN 0.561 nan 8.370 nan 0.000 0.479 66 R N 0.192 120.693 120.500 0.003 0.000 2.152 66 R HA -0.086 4.254 4.340 -0.000 0.000 0.232 66 R C 0.425 176.583 176.300 -0.237 0.000 1.117 66 R CA 0.436 56.446 56.100 -0.152 0.000 0.981 66 R CB -0.667 29.478 30.300 -0.259 0.000 0.870 66 R HN 0.035 nan 8.270 nan 0.000 0.451 67 F N 2.400 122.326 119.950 -0.040 0.000 2.438 67 F HA 0.205 4.732 4.527 -0.000 0.000 0.356 67 F C 0.426 176.184 175.800 -0.071 0.000 1.099 67 F CA -0.158 57.800 58.000 -0.069 0.000 1.185 67 F CB 1.335 40.318 39.000 -0.029 0.000 1.115 67 F HN 0.093 nan 8.300 nan 0.000 0.526 68 S N 1.755 117.481 115.700 0.044 0.000 2.546 68 S HA 0.843 5.313 4.470 -0.000 0.000 0.272 68 S C -0.658 173.915 174.600 -0.046 0.000 1.140 68 S CA -0.829 57.376 58.200 0.008 0.000 0.920 68 S CB 1.536 64.728 63.200 -0.013 0.000 1.083 68 S HN 0.907 nan 8.310 nan 0.000 0.476 69 G N 0.977 109.774 108.800 -0.006 0.000 2.420 69 G HA2 0.759 4.719 3.960 -0.000 0.000 0.331 69 G HA3 0.759 4.719 3.960 -0.000 0.000 0.331 69 G C -0.486 174.474 174.900 0.100 0.000 1.168 69 G CA -0.442 44.677 45.100 0.032 0.000 0.936 69 G HN 1.590 nan 8.290 nan 0.000 0.479 70 S N -0.579 115.216 115.700 0.159 0.000 2.752 70 S HA 0.962 5.432 4.470 -0.000 0.000 0.284 70 S C -0.192 174.533 174.600 0.209 0.000 1.189 70 S CA -0.132 58.156 58.200 0.147 0.000 0.835 70 S CB 1.644 64.878 63.200 0.057 0.000 1.192 70 S HN 2.521 nan 8.310 nan 0.000 0.506 71 G N -0.238 108.605 108.800 0.071 0.000 2.326 71 G HA2 0.397 4.357 3.960 -0.000 0.000 0.413 71 G HA3 0.397 4.357 3.960 -0.000 0.000 0.413 71 G C -0.322 174.389 174.900 -0.314 0.000 1.444 71 G CA 0.010 45.007 45.100 -0.172 0.000 1.002 71 G HN 1.026 nan 8.290 nan 0.000 0.649 72 S N -0.556 114.836 115.700 -0.514 0.000 2.967 72 S HA 0.569 5.039 4.470 -0.000 0.000 0.167 72 S C 2.067 176.444 174.600 -0.372 0.000 0.696 72 S CA 1.171 59.184 58.200 -0.312 0.000 0.874 72 S CB -0.238 62.855 63.200 -0.178 0.000 0.718 72 S HN 1.534 nan 8.310 nan 0.000 0.634 73 G N 1.141 109.766 108.800 -0.292 0.000 2.615 73 G HA2 0.066 4.026 3.960 -0.000 0.000 0.213 73 G HA3 0.066 4.026 3.960 -0.000 0.000 0.213 73 G C 1.163 176.052 174.900 -0.019 0.000 1.215 73 G CA 1.224 46.267 45.100 -0.094 0.000 0.843 73 G HN 0.609 nan 8.290 nan 0.000 0.571 74 T N -2.876 111.636 114.554 -0.070 0.000 3.084 74 T HA 0.281 4.631 4.350 -0.000 0.000 0.270 74 T C -0.238 174.465 174.700 0.005 0.000 1.008 74 T CA -0.164 61.978 62.100 0.070 0.000 0.900 74 T CB 0.751 69.657 68.868 0.062 0.000 1.084 74 T HN 0.083 nan 8.240 nan 0.000 0.538 75 D N 0.522 120.721 120.400 -0.336 0.000 2.492 75 D HA 0.493 5.133 4.640 -0.000 0.000 0.248 75 D C -1.583 174.370 176.300 -0.578 0.000 1.101 75 D CA -0.433 53.411 54.000 -0.261 0.000 0.840 75 D CB 1.309 42.013 40.800 -0.160 0.000 1.209 75 D HN 0.186 nan 8.370 nan 0.000 0.524 76 F N 0.856 120.886 119.950 0.133 0.000 2.556 76 F HA 0.342 4.869 4.527 0.000 0.000 0.314 76 F C 0.495 176.510 175.800 0.358 0.000 1.106 76 F CA -0.629 57.504 58.000 0.221 0.000 0.911 76 F CB 2.390 41.516 39.000 0.209 0.000 1.190 76 F HN -0.070 nan 8.300 nan 0.000 0.448 77 T N 3.736 118.551 114.554 0.436 0.000 2.856 77 T HA 0.592 4.942 4.350 -0.000 0.000 0.283 77 T C -1.448 173.257 174.700 0.008 0.000 1.008 77 T CA -0.533 61.702 62.100 0.226 0.000 0.997 77 T CB 1.799 70.711 68.868 0.073 0.000 0.992 77 T HN 0.412 nan 8.240 nan 0.000 0.454 78 L N 3.494 124.458 121.223 -0.432 0.000 2.319 78 L HA 0.549 4.889 4.340 -0.000 0.000 0.281 78 L C -0.482 176.126 176.870 -0.438 0.000 1.005 78 L CA -0.402 53.978 54.840 -0.767 0.000 0.828 78 L CB 0.722 41.761 42.059 -1.701 0.000 1.227 78 L HN 0.507 nan 8.230 nan 0.000 0.415 79 R N 6.207 126.535 120.500 -0.286 0.000 2.294 79 R HA 0.626 4.966 4.340 -0.000 0.000 0.319 79 R C -1.078 175.071 176.300 -0.251 0.000 0.984 79 R CA -0.556 55.409 56.100 -0.225 0.000 0.861 79 R CB 1.447 31.660 30.300 -0.145 0.000 1.104 79 R HN 0.605 nan 8.270 nan 0.000 0.451 80 I N 2.340 122.732 120.570 -0.297 0.000 2.382 80 I HA 0.211 4.381 4.170 -0.000 0.000 0.285 80 I C 0.020 175.956 176.117 -0.302 0.000 1.007 80 I CA -0.529 60.531 61.300 -0.400 0.000 1.142 80 I CB 1.713 39.412 38.000 -0.502 0.000 1.289 80 I HN 0.563 nan 8.210 nan 0.000 0.453 81 S N 4.486 120.020 115.700 -0.275 0.000 2.693 81 S HA 0.510 4.980 4.470 -0.000 0.000 0.276 81 S C 0.549 175.031 174.600 -0.195 0.000 1.192 81 S CA -0.929 57.156 58.200 -0.191 0.000 0.994 81 S CB 0.872 63.988 63.200 -0.140 0.000 1.012 81 S HN 0.698 nan 8.310 nan 0.000 0.550 82 R N -0.823 119.598 120.500 -0.133 0.000 3.484 82 R HA -0.133 4.207 4.340 -0.000 0.000 0.260 82 R C -0.644 175.584 176.300 -0.121 0.000 1.053 82 R CA 0.271 56.306 56.100 -0.108 0.000 0.703 82 R CB -2.374 27.871 30.300 -0.092 0.000 1.089 82 R HN 0.468 nan 8.270 nan 0.000 0.459 83 V N 1.523 121.356 119.914 -0.135 0.000 2.621 83 V HA -0.177 3.943 4.120 -0.000 0.000 0.300 83 V C 1.274 177.330 176.094 -0.063 0.000 1.031 83 V CA 1.241 63.471 62.300 -0.117 0.000 1.210 83 V CB 0.035 31.803 31.823 -0.091 0.000 0.864 83 V HN 0.249 nan 8.190 nan 0.000 0.477 84 E N 3.399 123.574 120.200 -0.041 0.000 2.254 84 E HA 0.581 4.931 4.350 -0.000 0.000 0.261 84 E C 1.229 177.838 176.600 0.015 0.000 1.051 84 E CA -0.237 56.158 56.400 -0.009 0.000 0.902 84 E CB 1.175 30.879 29.700 0.006 0.000 1.168 84 E HN 0.605 nan 8.360 nan 0.000 0.423 85 A N 1.508 124.335 122.820 0.013 0.000 1.940 85 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 85 A C 1.773 179.382 177.584 0.041 0.000 1.176 85 A CA 1.712 53.759 52.037 0.017 0.000 0.631 85 A CB -0.627 18.373 19.000 0.001 0.000 0.814 85 A HN 0.723 nan 8.150 nan 0.000 0.446 86 E N -0.054 120.178 120.200 0.053 0.000 2.472 86 E HA -0.168 4.182 4.350 -0.000 0.000 0.200 86 E C 0.048 176.723 176.600 0.125 0.000 1.046 86 E CA 1.109 57.554 56.400 0.075 0.000 0.871 86 E CB -0.383 29.361 29.700 0.073 0.000 0.806 86 E HN 0.538 nan 8.360 nan 0.000 0.533 87 D N 0.972 121.464 120.400 0.153 0.000 2.349 87 D HA 0.112 4.752 4.640 -0.000 0.000 0.215 87 D C 0.585 177.050 176.300 0.274 0.000 1.016 87 D CA 0.151 54.314 54.000 0.271 0.000 0.870 87 D CB 0.192 41.117 40.800 0.207 0.000 0.917 87 D HN 0.202 nan 8.370 nan 0.000 0.524 88 L N 0.519 121.836 121.223 0.157 0.000 2.410 88 L HA 0.441 4.781 4.340 -0.000 0.000 0.273 88 L C 1.234 178.153 176.870 0.082 0.000 1.152 88 L CA 0.097 55.019 54.840 0.137 0.000 0.855 88 L CB 0.984 43.090 42.059 0.078 0.000 1.129 88 L HN 0.063 nan 8.230 nan 0.000 0.463 89 G N 2.371 111.219 108.800 0.080 0.000 2.404 89 G HA2 0.245 4.205 3.960 -0.000 0.000 0.253 89 G HA3 0.245 4.205 3.960 -0.000 0.000 0.253 89 G C -1.623 173.248 174.900 -0.049 0.000 1.253 89 G CA -0.658 44.430 45.100 -0.020 0.000 0.917 89 G HN 0.299 nan 8.290 nan 0.000 0.480 90 V N 0.423 120.238 119.914 -0.166 0.000 2.459 90 V HA 0.635 4.755 4.120 -0.000 0.000 0.295 90 V C -1.221 174.661 176.094 -0.353 0.000 1.029 90 V CA -0.625 61.557 62.300 -0.196 0.000 0.874 90 V CB 1.212 32.904 31.823 -0.220 0.000 0.985 90 V HN 0.568 nan 8.190 nan 0.000 0.438 91 Y N 3.697 123.936 120.300 -0.100 0.000 2.356 91 Y HA 0.604 5.154 4.550 0.000 0.000 0.334 91 Y C -0.448 175.500 175.900 0.080 0.000 0.958 91 Y CA -0.465 57.697 58.100 0.102 0.000 1.196 91 Y CB 1.267 39.846 38.460 0.198 0.000 1.137 91 Y HN 0.558 nan 8.280 nan 0.000 0.485 92 Y N 2.119 122.701 120.300 0.470 0.000 2.387 92 Y HA 0.492 5.042 4.550 -0.000 0.000 0.336 92 Y C 0.509 176.656 175.900 0.411 0.000 1.067 92 Y CA -1.336 57.012 58.100 0.415 0.000 1.114 92 Y CB 0.996 39.665 38.460 0.349 0.000 1.208 92 Y HN 0.657 nan 8.280 nan 0.000 0.458 93 c N 1.953 120.686 118.600 0.221 0.000 2.351 93 c HA 0.840 5.410 4.570 -0.000 0.000 0.359 93 c C -0.635 173.474 174.090 0.032 0.000 1.193 93 c CA -1.191 54.940 56.329 -0.330 0.000 2.270 93 c CB 0.237 42.083 42.510 -1.106 0.000 2.369 93 c HN 0.818 nan 8.230 nan 0.000 0.553 94 F N 1.911 121.683 119.950 -0.298 0.000 2.619 94 F HA 0.620 5.147 4.527 0.000 0.000 0.308 94 F C -1.190 174.391 175.800 -0.365 0.000 1.097 94 F CA -0.495 57.280 58.000 -0.375 0.000 0.953 94 F CB 1.809 40.591 39.000 -0.363 0.000 1.287 94 F HN 0.839 nan 8.300 nan 0.000 0.446 95 Q N 3.053 122.071 119.800 -1.304 0.000 2.330 95 Q HA 0.628 4.968 4.340 -0.000 0.000 0.269 95 Q C -0.574 174.692 176.000 -1.223 0.000 1.022 95 Q CA -0.704 54.526 55.803 -0.955 0.000 0.796 95 Q CB 1.774 30.203 28.738 -0.515 0.000 1.271 95 Q HN 0.882 nan 8.270 nan 0.000 0.450 96 G N 1.349 109.702 108.800 -0.745 0.000 3.605 96 G HA2 0.153 4.113 3.960 -0.000 0.000 0.277 96 G HA3 0.153 4.113 3.960 -0.000 0.000 0.277 96 G C 0.223 174.888 174.900 -0.392 0.000 1.093 96 G CA -0.139 44.501 45.100 -0.766 0.000 0.821 96 G HN 0.577 nan 8.290 nan 0.000 0.532 97 S N 0.079 115.653 115.700 -0.210 0.000 2.404 97 S HA 0.135 4.605 4.470 -0.000 0.000 0.223 97 S C 0.502 174.934 174.600 -0.280 0.000 1.040 97 S CA 0.388 58.445 58.200 -0.238 0.000 0.957 97 S CB 0.081 63.048 63.200 -0.389 0.000 0.826 97 S HN 0.460 nan 8.310 nan 0.000 0.491 98 H N 0.134 119.298 119.070 0.157 0.000 2.679 98 H HA 0.380 4.936 4.556 -0.000 0.000 0.360 98 H C -0.534 174.844 175.328 0.083 0.000 1.105 98 H CA -0.931 55.184 56.048 0.112 0.000 1.196 98 H CB 0.859 30.645 29.762 0.039 0.000 1.636 98 H HN 0.075 nan 8.280 nan 0.000 0.531 99 I N 4.314 124.918 120.570 0.058 0.000 2.529 99 I HA 0.081 4.251 4.170 -0.000 0.000 0.284 99 I C -1.621 174.416 176.117 -0.133 0.000 1.082 99 I CA -1.520 59.628 61.300 -0.254 0.000 1.406 99 I CB 0.256 38.084 38.000 -0.287 0.000 1.405 99 I HN 0.317 nan 8.210 nan 0.000 0.548 100 P HA 0.137 nan 4.420 nan 0.000 0.278 100 P C -0.850 176.343 177.300 -0.178 0.000 1.238 100 P CA -0.431 62.498 63.100 -0.285 0.000 0.794 100 P CB 0.492 32.098 31.700 -0.157 0.000 0.955 101 W N 1.864 123.116 121.300 -0.080 0.000 2.253 101 W HA 0.253 4.913 4.660 -0.000 0.000 0.322 101 W C 0.666 177.060 176.519 -0.209 0.000 1.342 101 W CA -0.133 57.064 57.345 -0.247 0.000 1.218 101 W CB -0.264 29.059 29.460 -0.227 0.000 1.205 101 W HN 0.313 nan 8.180 nan 0.000 0.551 102 T N -0.010 114.448 114.554 -0.160 0.000 2.908 102 T HA 0.760 5.110 4.350 -0.000 0.000 0.290 102 T C -0.863 173.719 174.700 -0.197 0.000 1.034 102 T CA -0.700 61.365 62.100 -0.058 0.000 1.010 102 T CB 1.795 70.654 68.868 -0.015 0.000 1.068 102 T HN 0.074 nan 8.240 nan 0.000 0.481 103 F N 0.063 120.072 119.950 0.099 0.000 2.497 103 F HA 0.707 5.234 4.527 0.000 0.000 0.331 103 F C 1.265 177.130 175.800 0.109 0.000 1.060 103 F CA -0.504 57.578 58.000 0.137 0.000 0.989 103 F CB 1.459 40.517 39.000 0.096 0.000 1.245 103 F HN 0.987 nan 8.300 nan 0.000 0.486 104 G N -0.153 108.859 108.800 0.354 0.000 2.580 104 G HA2 0.390 4.350 3.960 -0.000 0.000 0.278 104 G HA3 0.390 4.350 3.960 -0.000 0.000 0.278 104 G C 0.956 176.070 174.900 0.357 0.000 1.212 104 G CA -0.240 45.023 45.100 0.272 0.000 0.939 104 G HN 0.890 nan 8.290 nan 0.000 0.513 105 G N -1.086 107.868 108.800 0.256 0.000 2.422 105 G HA2 0.405 4.365 3.960 -0.000 0.000 0.218 105 G HA3 0.405 4.365 3.960 -0.000 0.000 0.218 105 G C 1.023 176.090 174.900 0.278 0.000 1.146 105 G CA 1.157 46.402 45.100 0.241 0.000 0.769 105 G HN 2.077 nan 8.290 nan 0.000 0.547 106 G N -2.745 106.159 108.800 0.172 0.000 2.587 106 G HA2 0.294 4.254 3.960 -0.000 0.000 0.686 106 G HA3 0.294 4.254 3.960 -0.000 0.000 0.686 106 G C -0.732 174.145 174.900 -0.039 0.000 1.236 106 G CA -0.303 44.691 45.100 -0.177 0.000 0.820 106 G HN 0.675 nan 8.290 nan 0.000 0.645 107 T N 2.032 116.571 114.554 -0.024 0.000 2.928 107 T HA 0.494 4.844 4.350 -0.000 0.000 0.296 107 T C -0.019 174.734 174.700 0.089 0.000 1.000 107 T CA -0.754 61.390 62.100 0.074 0.000 0.989 107 T CB 1.506 70.464 68.868 0.149 0.000 1.005 107 T HN 0.591 nan 8.240 nan 0.000 0.442 108 K N 2.618 123.059 120.400 0.068 0.000 2.312 108 K HA 0.315 4.635 4.320 -0.000 0.000 0.287 108 K C -0.604 176.080 176.600 0.140 0.000 1.062 108 K CA -0.716 55.627 56.287 0.092 0.000 0.934 108 K CB 0.938 33.480 32.500 0.069 0.000 1.027 108 K HN 0.296 nan 8.250 nan 0.000 0.478 109 L N 4.240 125.586 121.223 0.205 0.000 2.260 109 L HA 0.170 4.510 4.340 -0.000 0.000 0.289 109 L C -0.463 176.498 176.870 0.152 0.000 1.057 109 L CA 0.359 55.313 54.840 0.190 0.000 0.811 109 L CB 0.589 42.827 42.059 0.298 0.000 1.184 109 L HN 0.560 nan 8.230 nan 0.000 0.429 110 E N 1.694 121.974 120.200 0.134 0.000 2.281 110 E HA 0.600 4.950 4.350 -0.000 0.000 0.262 110 E C -0.879 175.788 176.600 0.111 0.000 0.933 110 E CA -0.849 55.635 56.400 0.141 0.000 0.809 110 E CB 1.670 31.502 29.700 0.220 0.000 1.242 110 E HN 0.604 nan 8.360 nan 0.000 0.418 111 S N 0.673 116.419 115.700 0.077 0.000 2.541 111 S HA 0.411 4.880 4.470 -0.000 0.000 0.283 111 S C -0.195 174.412 174.600 0.012 0.000 1.196 111 S CA -0.998 57.217 58.200 0.024 0.000 1.062 111 S CB 1.098 64.278 63.200 -0.032 0.000 1.009 111 S HN 0.301 nan 8.310 nan 0.000 0.502 112 K N 1.453 121.850 120.400 -0.005 0.000 2.202 112 K HA 0.460 4.780 4.320 -0.000 0.000 0.264 112 K C 0.333 176.766 176.600 -0.279 0.000 1.010 112 K CA -0.439 55.823 56.287 -0.042 0.000 0.940 112 K CB 0.692 33.217 32.500 0.042 0.000 0.983 112 K HN 0.882 nan 8.250 nan 0.000 0.475 113 R N -0.550 119.607 120.500 -0.572 0.000 2.844 113 R HA 0.582 4.922 4.340 -0.000 0.000 0.264 113 R C -1.422 174.702 176.300 -0.293 0.000 1.077 113 R CA -1.060 54.759 56.100 -0.469 0.000 0.953 113 R CB 0.590 30.553 30.300 -0.562 0.000 1.272 113 R HN 0.492 nan 8.270 nan 0.000 0.447 114 A N 0.986 123.719 122.820 -0.145 0.000 2.462 114 A HA 0.223 4.543 4.320 -0.000 0.000 0.243 114 A C -0.664 176.981 177.584 0.102 0.000 1.076 114 A CA -0.128 51.909 52.037 -0.000 0.000 0.773 114 A CB -0.160 18.840 19.000 -0.000 0.000 1.010 114 A HN 0.619 nan 8.150 nan 0.000 0.493 115 D N 0.657 121.173 120.400 0.192 0.000 2.488 115 D HA 0.427 5.067 4.640 -0.000 0.000 0.238 115 D C 0.096 176.503 176.300 0.177 0.000 1.138 115 D CA 1.619 55.767 54.000 0.247 0.000 0.873 115 D CB 0.772 41.686 40.800 0.189 0.000 1.183 115 D HN 0.753 nan 8.370 nan 0.000 0.458 116 A N 1.653 124.595 122.820 0.204 0.000 2.402 116 A HA 0.679 4.999 4.320 -0.000 0.000 0.291 116 A C -0.287 177.399 177.584 0.169 0.000 1.051 116 A CA -0.699 51.434 52.037 0.160 0.000 0.716 116 A CB 1.273 20.362 19.000 0.148 0.000 1.223 116 A HN 0.569 nan 8.150 nan 0.000 0.425 117 A N 4.152 127.043 122.820 0.118 0.000 2.445 117 A HA 0.654 4.974 4.320 -0.000 0.000 0.242 117 A C -1.999 175.666 177.584 0.135 0.000 1.075 117 A CA -0.942 51.152 52.037 0.095 0.000 0.777 117 A CB -0.429 18.608 19.000 0.062 0.000 1.013 117 A HN 0.626 nan 8.150 nan 0.000 0.493 118 P HA 0.204 nan 4.420 nan 0.000 0.274 118 P C -0.483 176.883 177.300 0.111 0.000 1.237 118 P CA -0.005 63.199 63.100 0.174 0.000 0.793 118 P CB 0.518 32.244 31.700 0.043 0.000 0.977 119 T N 1.185 115.818 114.554 0.131 0.000 2.744 119 T HA 0.327 4.677 4.350 -0.000 0.000 0.291 119 T C 0.007 174.766 174.700 0.098 0.000 0.957 119 T CA -0.327 61.828 62.100 0.091 0.000 1.002 119 T CB 0.431 69.350 68.868 0.086 0.000 0.919 119 T HN 0.087 nan 8.240 nan 0.000 0.468 120 V N 3.832 123.779 119.914 0.055 0.000 2.417 120 V HA 0.548 4.668 4.120 -0.000 0.000 0.291 120 V C -0.087 176.021 176.094 0.023 0.000 1.024 120 V CA -0.737 61.586 62.300 0.039 0.000 0.861 120 V CB 1.649 33.456 31.823 -0.027 0.000 0.985 120 V HN 0.986 nan 8.190 nan 0.000 0.436 121 S N 5.592 121.328 115.700 0.059 0.000 2.521 121 S HA 0.715 5.185 4.470 -0.000 0.000 0.295 121 S C -0.579 173.908 174.600 -0.190 0.000 1.098 121 S CA -0.475 57.671 58.200 -0.090 0.000 0.999 121 S CB 2.139 65.326 63.200 -0.023 0.000 1.034 121 S HN 0.671 nan 8.310 nan 0.000 0.483 122 I N 2.675 123.043 120.570 -0.337 0.000 2.441 122 I HA 0.630 4.800 4.170 -0.000 0.000 0.295 122 I C -1.820 174.001 176.117 -0.493 0.000 0.994 122 I CA -1.115 60.076 61.300 -0.182 0.000 1.144 122 I CB 0.855 38.917 38.000 0.104 0.000 1.314 122 I HN 0.562 nan 8.210 nan 0.000 0.445 123 F N 7.149 127.078 119.950 -0.035 0.000 2.507 123 F HA 0.558 5.085 4.527 -0.000 0.000 0.325 123 F C -2.229 173.320 175.800 -0.419 0.000 1.116 123 F CA -2.303 55.565 58.000 -0.219 0.000 0.930 123 F CB 1.193 40.100 39.000 -0.156 0.000 1.146 123 F HN 0.271 nan 8.300 nan 0.000 0.447 124 P HA 0.169 nan 4.420 nan 0.000 0.271 124 P C -2.584 174.527 177.300 -0.316 0.000 1.244 124 P CA -1.068 61.570 63.100 -0.771 0.000 0.793 124 P CB -0.075 31.166 31.700 -0.765 0.000 0.984 125 P HA 0.077 nan 4.420 nan 0.000 0.271 125 P C -0.257 176.912 177.300 -0.217 0.000 1.218 125 P CA -0.127 62.778 63.100 -0.326 0.000 0.780 125 P CB 0.157 31.531 31.700 -0.543 0.000 0.901 126 S N 0.740 116.347 115.700 -0.154 0.000 2.572 126 S HA 0.060 4.530 4.470 -0.000 0.000 0.279 126 S C 1.399 175.947 174.600 -0.087 0.000 1.341 126 S CA 0.190 58.330 58.200 -0.100 0.000 1.043 126 S CB 0.130 63.281 63.200 -0.082 0.000 0.887 126 S HN 0.473 nan 8.310 nan 0.000 0.516 127 S N 1.849 117.519 115.700 -0.051 0.000 2.400 127 S HA -0.198 4.272 4.470 -0.000 0.000 0.232 127 S C 1.428 176.009 174.600 -0.031 0.000 1.025 127 S CA 1.227 59.409 58.200 -0.029 0.000 0.993 127 S CB -0.799 62.396 63.200 -0.007 0.000 0.808 127 S HN 0.833 nan 8.310 nan 0.000 0.478 128 E N 1.486 121.665 120.200 -0.036 0.000 2.048 128 E HA -0.245 4.105 4.350 -0.000 0.000 0.202 128 E C 2.291 178.866 176.600 -0.041 0.000 1.021 128 E CA 1.845 58.225 56.400 -0.034 0.000 0.825 128 E CB -0.355 29.323 29.700 -0.036 0.000 0.756 128 E HN 0.726 nan 8.360 nan 0.000 0.454 129 Q N -0.008 119.756 119.800 -0.061 0.000 2.170 129 Q HA -0.165 4.175 4.340 -0.000 0.000 0.203 129 Q C 2.126 178.088 176.000 -0.064 0.000 0.976 129 Q CA 0.985 56.746 55.803 -0.070 0.000 0.858 129 Q CB -0.053 28.624 28.738 -0.101 0.000 0.907 129 Q HN 0.321 nan 8.270 nan 0.000 0.433 130 L N 0.242 121.428 121.223 -0.062 0.000 2.131 130 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 130 L C 2.618 179.481 176.870 -0.011 0.000 1.092 130 L CA 1.601 56.420 54.840 -0.034 0.000 0.759 130 L CB -0.751 41.301 42.059 -0.011 0.000 0.903 130 L HN 0.400 nan 8.230 nan 0.000 0.435 131 T N -5.184 109.362 114.554 -0.013 0.000 3.051 131 T HA -0.069 4.281 4.350 -0.000 0.000 0.269 131 T C 1.706 176.401 174.700 -0.008 0.000 1.127 131 T CA 1.173 63.269 62.100 -0.006 0.000 1.107 131 T CB -0.074 68.791 68.868 -0.006 0.000 0.898 131 T HN 0.139 nan 8.240 nan 0.000 0.517 132 S N 0.110 115.801 115.700 -0.016 0.000 2.556 132 S HA 0.463 4.933 4.470 -0.000 0.000 0.216 132 S C 1.585 176.178 174.600 -0.013 0.000 0.970 132 S CA 0.220 58.410 58.200 -0.016 0.000 0.912 132 S CB -0.000 63.186 63.200 -0.024 0.000 0.790 132 S HN 0.980 nan 8.310 nan 0.000 0.504 133 G N 0.969 109.764 108.800 -0.009 0.000 2.132 133 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.234 133 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.234 133 G C 0.129 175.024 174.900 -0.008 0.000 0.989 133 G CA -0.196 44.903 45.100 -0.001 0.000 0.676 133 G HN 0.830 nan 8.290 nan 0.000 0.522 134 G N -1.393 107.390 108.800 -0.028 0.000 2.605 134 G HA2 0.979 4.939 3.960 -0.000 0.000 0.296 134 G HA3 0.979 4.939 3.960 -0.000 0.000 0.296 134 G C -0.628 174.217 174.900 -0.092 0.000 1.304 134 G CA -0.046 45.026 45.100 -0.047 0.000 0.941 134 G HN 1.763 nan 8.290 nan 0.000 0.475 135 A N 0.324 123.068 122.820 -0.128 0.000 2.497 135 A HA 0.696 5.016 4.320 -0.000 0.000 0.280 135 A C -0.495 176.940 177.584 -0.248 0.000 1.065 135 A CA -0.437 51.445 52.037 -0.259 0.000 0.781 135 A CB 1.227 19.998 19.000 -0.383 0.000 1.289 135 A HN 0.812 nan 8.150 nan 0.000 0.415 136 S N 1.332 116.885 115.700 -0.245 0.000 2.438 136 S HA 0.517 4.987 4.470 -0.000 0.000 0.316 136 S C -0.011 174.460 174.600 -0.216 0.000 1.084 136 S CA -0.463 57.613 58.200 -0.207 0.000 1.107 136 S CB 1.188 64.294 63.200 -0.156 0.000 0.981 136 S HN 0.676 nan 8.310 nan 0.000 0.466 137 V N 4.325 124.110 119.914 -0.215 0.000 2.432 137 V HA 0.445 4.565 4.120 -0.000 0.000 0.275 137 V C 0.031 176.130 176.094 0.008 0.000 1.043 137 V CA -0.594 61.656 62.300 -0.084 0.000 0.925 137 V CB 1.046 32.840 31.823 -0.050 0.000 0.985 137 V HN 0.613 nan 8.190 nan 0.000 0.466 138 V N 3.781 123.775 119.914 0.133 0.000 2.628 138 V HA 0.529 4.649 4.120 -0.000 0.000 0.306 138 V C -0.296 175.914 176.094 0.194 0.000 1.045 138 V CA -0.486 61.853 62.300 0.065 0.000 0.905 138 V CB 1.963 33.656 31.823 -0.216 0.000 0.997 138 V HN 1.014 nan 8.190 nan 0.000 0.436 139 c N 5.411 124.052 118.600 0.069 0.000 2.446 139 c HA 0.729 5.299 4.570 -0.000 0.000 0.329 139 c C -1.023 173.022 174.090 -0.076 0.000 1.166 139 c CA -0.640 55.704 56.329 0.024 0.000 1.341 139 c CB 0.095 42.589 42.510 -0.027 0.000 1.970 139 c HN 0.677 nan 8.230 nan 0.000 0.452 140 F N 5.521 125.593 119.950 0.205 0.000 2.421 140 F HA 0.734 5.261 4.527 -0.000 0.000 0.337 140 F C -0.059 175.793 175.800 0.087 0.000 1.105 140 F CA -0.914 57.176 58.000 0.151 0.000 1.049 140 F CB 1.449 40.578 39.000 0.216 0.000 1.139 140 F HN 0.268 nan 8.300 nan 0.000 0.479 141 L N 4.439 125.840 121.223 0.296 0.000 2.388 141 L HA 0.418 4.758 4.340 -0.000 0.000 0.267 141 L C -0.765 176.323 176.870 0.363 0.000 0.995 141 L CA -0.335 54.630 54.840 0.209 0.000 0.864 141 L CB 0.914 42.990 42.059 0.029 0.000 1.216 141 L HN 0.415 nan 8.230 nan 0.000 0.430 142 N N 2.561 121.442 118.700 0.301 0.000 2.372 142 N HA 0.411 5.151 4.740 -0.000 0.000 0.291 142 N C -0.446 175.195 175.510 0.219 0.000 1.024 142 N CA -0.697 52.489 53.050 0.227 0.000 0.873 142 N CB 1.403 39.957 38.487 0.112 0.000 1.206 142 N HN 0.510 nan 8.380 nan 0.000 0.486 143 N N 0.265 119.026 118.700 0.101 0.000 2.726 143 N HA -0.209 4.531 4.740 -0.000 0.000 0.253 143 N C -1.175 174.409 175.510 0.123 0.000 1.059 143 N CA 0.255 53.323 53.050 0.030 0.000 0.701 143 N CB -1.521 36.986 38.487 0.034 0.000 0.899 143 N HN 0.448 nan 8.380 nan 0.000 0.548 144 F N -1.369 118.663 119.950 0.138 0.000 2.523 144 F HA 0.823 5.350 4.527 -0.000 0.000 0.329 144 F C -0.298 175.655 175.800 0.256 0.000 1.061 144 F CA -1.359 56.725 58.000 0.140 0.000 0.967 144 F CB 1.009 40.056 39.000 0.078 0.000 1.218 144 F HN 0.020 nan 8.300 nan 0.000 0.480 145 Y N 2.715 123.171 120.300 0.259 0.000 2.441 145 Y HA 0.576 5.126 4.550 -0.000 0.000 0.334 145 Y C -2.932 173.069 175.900 0.168 0.000 1.061 145 Y CA -2.332 55.901 58.100 0.222 0.000 1.032 145 Y CB 2.482 41.014 38.460 0.120 0.000 1.266 145 Y HN 0.546 nan 8.280 nan 0.000 0.441 146 P HA 0.229 nan 4.420 nan 0.000 0.284 146 P C -0.208 176.977 177.300 -0.192 0.000 1.292 146 P CA -0.356 62.194 63.100 -0.917 0.000 0.800 146 P CB 1.688 32.944 31.700 -0.740 0.000 1.188 147 K N 0.253 120.441 120.400 -0.353 0.000 2.089 147 K HA -0.176 4.144 4.320 -0.000 0.000 0.210 147 K C -0.119 176.483 176.600 0.003 0.000 1.048 147 K CA 1.734 57.758 56.287 -0.438 0.000 0.926 147 K CB -1.254 30.706 32.500 -0.900 0.000 0.714 147 K HN 0.362 nan 8.250 nan 0.000 0.448 148 D N 0.592 120.960 120.400 -0.053 0.000 2.371 148 D HA 0.247 4.887 4.640 -0.000 0.000 0.256 148 D C -0.264 176.103 176.300 0.113 0.000 1.193 148 D CA 0.582 54.603 54.000 0.035 0.000 0.881 148 D CB 0.269 41.093 40.800 0.039 0.000 1.143 148 D HN 0.389 nan 8.370 nan 0.000 0.473 149 I N -0.815 119.830 120.570 0.125 0.000 2.841 149 I HA 0.394 4.564 4.170 -0.000 0.000 0.298 149 I C -1.074 175.095 176.117 0.087 0.000 1.304 149 I CA -1.125 60.206 61.300 0.053 0.000 1.019 149 I CB 2.172 40.005 38.000 -0.279 0.000 1.282 149 I HN 0.049 nan 8.210 nan 0.000 0.432 150 N N 3.867 122.602 118.700 0.058 0.000 2.437 150 N HA 0.436 5.176 4.740 -0.000 0.000 0.259 150 N C -1.387 174.114 175.510 -0.015 0.000 0.983 150 N CA -0.271 52.805 53.050 0.044 0.000 0.937 150 N CB 1.932 40.439 38.487 0.034 0.000 1.122 150 N HN 0.548 nan 8.380 nan 0.000 0.499 151 V N 4.097 124.003 119.914 -0.013 0.000 2.350 151 V HA 0.340 4.460 4.120 -0.000 0.000 0.276 151 V C 0.212 176.266 176.094 -0.065 0.000 1.028 151 V CA -0.621 61.626 62.300 -0.089 0.000 0.860 151 V CB 0.975 32.730 31.823 -0.113 0.000 0.990 151 V HN 0.500 nan 8.190 nan 0.000 0.453 152 K N 3.698 124.020 120.400 -0.130 0.000 2.182 152 K HA 0.491 4.811 4.320 -0.000 0.000 0.262 152 K C -1.342 175.154 176.600 -0.174 0.000 0.957 152 K CA -0.425 55.820 56.287 -0.070 0.000 0.842 152 K CB 1.972 34.447 32.500 -0.042 0.000 1.099 152 K HN 0.591 nan 8.250 nan 0.000 0.438 153 W N 1.853 123.145 121.300 -0.013 0.000 2.520 153 W HA 0.368 5.028 4.660 -0.000 0.000 0.323 153 W C -0.201 176.296 176.519 -0.037 0.000 1.062 153 W CA -0.482 56.855 57.345 -0.013 0.000 1.215 153 W CB 1.530 30.991 29.460 0.002 0.000 1.340 153 W HN 0.222 nan 8.180 nan 0.000 0.516 154 K N 3.230 123.755 120.400 0.209 0.000 2.443 154 K HA 0.563 4.883 4.320 -0.000 0.000 0.252 154 K C -1.220 175.378 176.600 -0.004 0.000 0.933 154 K CA -0.414 55.910 56.287 0.061 0.000 0.792 154 K CB 1.499 33.991 32.500 -0.013 0.000 1.185 154 K HN 0.343 nan 8.250 nan 0.000 0.425 155 I N 3.114 123.612 120.570 -0.120 0.000 2.382 155 I HA 0.211 4.381 4.170 -0.000 0.000 0.286 155 I C -0.614 175.333 176.117 -0.283 0.000 1.002 155 I CA -0.566 60.528 61.300 -0.342 0.000 1.135 155 I CB 1.661 39.375 38.000 -0.477 0.000 1.288 155 I HN 0.643 nan 8.210 nan 0.000 0.448 156 D N 5.603 125.838 120.400 -0.275 0.000 2.689 156 D HA -0.195 4.445 4.640 -0.000 0.000 0.237 156 D C 1.248 177.489 176.300 -0.099 0.000 1.148 156 D CA 1.627 55.538 54.000 -0.148 0.000 0.656 156 D CB -0.856 39.904 40.800 -0.066 0.000 1.050 156 D HN 1.132 nan 8.370 nan 0.000 0.426 157 G N -0.785 107.957 108.800 -0.097 0.000 2.302 157 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.263 157 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.263 157 G C 0.457 175.327 174.900 -0.051 0.000 0.995 157 G CA 0.906 45.968 45.100 -0.063 0.000 0.622 157 G HN 0.979 nan 8.290 nan 0.000 0.538 158 S N 0.463 116.126 115.700 -0.062 0.000 2.523 158 S HA 0.484 4.954 4.470 -0.000 0.000 0.275 158 S C 0.301 174.880 174.600 -0.035 0.000 1.281 158 S CA 0.079 58.252 58.200 -0.046 0.000 1.050 158 S CB 1.142 64.310 63.200 -0.053 0.000 0.937 158 S HN 0.459 nan 8.310 nan 0.000 0.492 159 E N 1.976 122.170 120.200 -0.010 0.000 2.373 159 E HA 0.238 4.588 4.350 -0.000 0.000 0.267 159 E C -0.370 176.245 176.600 0.024 0.000 1.032 159 E CA -0.321 56.090 56.400 0.019 0.000 0.889 159 E CB 0.515 30.227 29.700 0.020 0.000 0.984 159 E HN 0.444 nan 8.360 nan 0.000 0.425 160 R N 2.502 123.042 120.500 0.067 0.000 2.483 160 R HA 0.149 4.489 4.340 -0.000 0.000 0.303 160 R C -0.727 175.623 176.300 0.083 0.000 0.987 160 R CA -0.068 56.061 56.100 0.048 0.000 0.881 160 R CB 0.910 31.218 30.300 0.013 0.000 1.177 160 R HN 0.549 nan 8.270 nan 0.000 0.451 161 Q N 2.010 121.840 119.800 0.050 0.000 2.155 161 Q HA 0.233 4.573 4.340 -0.000 0.000 0.220 161 Q C -0.110 175.910 176.000 0.033 0.000 0.819 161 Q CA -0.322 55.518 55.803 0.062 0.000 1.032 161 Q CB 0.733 29.505 28.738 0.055 0.000 1.151 161 Q HN 0.523 nan 8.270 nan 0.000 0.487 162 N N 0.979 119.679 118.700 0.001 0.000 1.971 162 N HA 0.013 4.753 4.740 -0.000 0.000 0.231 162 N C 0.887 176.382 175.510 -0.024 0.000 1.062 162 N CA 0.749 53.791 53.050 -0.012 0.000 1.093 162 N CB -0.659 37.815 38.487 -0.023 0.000 1.429 162 N HN 0.160 nan 8.380 nan 0.000 0.556 163 G N 0.755 109.524 108.800 -0.052 0.000 3.101 163 G HA2 0.343 4.303 3.960 -0.000 0.000 0.272 163 G HA3 0.343 4.303 3.960 -0.000 0.000 0.272 163 G C -0.658 174.184 174.900 -0.097 0.000 0.801 163 G CA -0.058 45.007 45.100 -0.058 0.000 1.978 163 G HN 0.205 nan 8.290 nan 0.000 0.591 164 V N 3.644 123.519 119.914 -0.064 0.000 2.409 164 V HA 0.650 4.770 4.120 -0.000 0.000 0.291 164 V C -0.628 175.466 176.094 0.001 0.000 1.020 164 V CA -1.048 61.210 62.300 -0.071 0.000 0.848 164 V CB 1.427 33.236 31.823 -0.024 0.000 0.990 164 V HN 0.329 nan 8.190 nan 0.000 0.430 165 L N 6.969 128.188 121.223 -0.006 0.000 2.305 165 L HA 0.590 4.930 4.340 -0.000 0.000 0.284 165 L C -0.045 176.843 176.870 0.029 0.000 1.013 165 L CA -0.246 54.609 54.840 0.024 0.000 0.819 165 L CB 1.535 43.599 42.059 0.009 0.000 1.227 165 L HN 0.698 nan 8.230 nan 0.000 0.417 166 N N 1.629 120.353 118.700 0.040 0.000 2.362 166 N HA 0.488 5.228 4.740 -0.000 0.000 0.298 166 N C -1.111 174.369 175.510 -0.051 0.000 1.048 166 N CA -0.420 52.582 53.050 -0.080 0.000 0.858 166 N CB 2.161 40.555 38.487 -0.156 0.000 1.218 166 N HN 0.340 nan 8.380 nan 0.000 0.488 167 S N 1.741 117.335 115.700 -0.177 0.000 2.619 167 S HA 0.383 4.853 4.470 -0.000 0.000 0.280 167 S C -1.494 173.090 174.600 -0.027 0.000 1.150 167 S CA -0.700 57.523 58.200 0.038 0.000 0.978 167 S CB 0.685 63.937 63.200 0.086 0.000 1.041 167 S HN 0.476 nan 8.310 nan 0.000 0.485 168 W N 3.219 124.601 121.300 0.136 0.000 2.449 168 W HA 0.362 5.022 4.660 0.000 0.000 0.331 168 W C 0.870 177.473 176.519 0.141 0.000 1.119 168 W CA -0.697 56.743 57.345 0.158 0.000 1.240 168 W CB 1.742 31.281 29.460 0.131 0.000 1.251 168 W HN 0.748 nan 8.180 nan 0.000 0.576 169 T N -1.159 113.607 114.554 0.354 0.000 2.881 169 T HA 0.179 4.529 4.350 -0.000 0.000 0.278 169 T C 0.030 174.910 174.700 0.301 0.000 0.982 169 T CA -0.726 61.521 62.100 0.246 0.000 0.989 169 T CB 1.405 70.357 68.868 0.140 0.000 1.058 169 T HN 0.154 nan 8.240 nan 0.000 0.529 170 D N 0.743 121.259 120.400 0.193 0.000 2.368 170 D HA 0.089 4.729 4.640 -0.000 0.000 0.240 170 D C 0.366 176.703 176.300 0.062 0.000 1.169 170 D CA -0.039 54.067 54.000 0.176 0.000 0.906 170 D CB 0.444 41.301 40.800 0.095 0.000 1.187 170 D HN 0.639 nan 8.370 nan 0.000 0.435 171 Q N 1.172 120.932 119.800 -0.066 0.000 2.247 171 Q HA -0.086 4.254 4.340 -0.000 0.000 0.288 171 Q C -0.257 175.590 176.000 -0.255 0.000 1.079 171 Q CA 0.130 55.629 55.803 -0.505 0.000 0.932 171 Q CB 0.450 28.906 28.738 -0.470 0.000 1.133 171 Q HN 0.285 nan 8.270 nan 0.000 0.377 172 D N 2.176 122.413 120.400 -0.271 0.000 2.451 172 D HA -0.049 4.591 4.640 -0.000 0.000 0.254 172 D C 0.353 176.572 176.300 -0.137 0.000 1.204 172 D CA 0.194 54.098 54.000 -0.159 0.000 0.896 172 D CB 0.895 41.605 40.800 -0.150 0.000 1.136 172 D HN 0.646 nan 8.370 nan 0.000 0.499 173 S N 4.144 119.790 115.700 -0.089 0.000 2.453 173 S HA -0.100 4.370 4.470 -0.000 0.000 0.231 173 S C 1.616 176.177 174.600 -0.065 0.000 1.005 173 S CA 0.474 58.632 58.200 -0.069 0.000 0.949 173 S CB 0.318 63.493 63.200 -0.041 0.000 0.774 173 S HN 0.498 nan 8.310 nan 0.000 0.510 174 K N 1.385 121.747 120.400 -0.065 0.000 2.044 174 K HA -0.059 4.261 4.320 -0.000 0.000 0.204 174 K C 1.296 177.854 176.600 -0.070 0.000 1.049 174 K CA 1.599 57.852 56.287 -0.057 0.000 0.945 174 K CB -0.154 32.317 32.500 -0.047 0.000 0.724 174 K HN 0.566 nan 8.250 nan 0.000 0.440 175 D N -1.653 118.694 120.400 -0.088 0.000 2.469 175 D HA 0.047 4.687 4.640 -0.000 0.000 0.213 175 D C -0.031 176.183 176.300 -0.143 0.000 1.135 175 D CA 0.050 53.990 54.000 -0.099 0.000 0.834 175 D CB 0.533 41.287 40.800 -0.077 0.000 1.009 175 D HN -0.118 nan 8.370 nan 0.000 0.507 176 S N -0.547 115.048 115.700 -0.175 0.000 3.490 176 S HA -0.175 4.295 4.470 -0.000 0.000 0.301 176 S C 0.584 175.010 174.600 -0.290 0.000 1.233 176 S CA 1.076 59.130 58.200 -0.244 0.000 0.914 176 S CB -2.609 60.445 63.200 -0.243 0.000 1.047 176 S HN 0.854 nan 8.310 nan 0.000 0.602 177 T N -1.113 113.294 114.554 -0.245 0.000 2.881 177 T HA 0.707 5.057 4.350 -0.000 0.000 0.278 177 T C -0.253 174.189 174.700 -0.431 0.000 0.982 177 T CA -0.501 61.474 62.100 -0.208 0.000 0.989 177 T CB 0.866 69.666 68.868 -0.113 0.000 1.058 177 T HN 0.174 nan 8.240 nan 0.000 0.529 178 Y N -0.531 119.551 120.300 -0.363 0.000 2.509 178 Y HA 0.638 5.188 4.550 -0.000 0.000 0.341 178 Y C 0.595 176.056 175.900 -0.731 0.000 1.038 178 Y CA -0.764 57.040 58.100 -0.493 0.000 1.089 178 Y CB 2.535 40.686 38.460 -0.514 0.000 1.241 178 Y HN 0.774 nan 8.280 nan 0.000 0.468 179 S N 2.609 118.244 115.700 -0.108 0.000 2.599 179 S HA 0.709 5.179 4.470 -0.000 0.000 0.294 179 S C -1.293 173.442 174.600 0.225 0.000 1.094 179 S CA -0.888 57.350 58.200 0.064 0.000 0.931 179 S CB 1.870 65.100 63.200 0.051 0.000 1.093 179 S HN 0.621 nan 8.310 nan 0.000 0.488 180 M N 2.487 122.248 119.600 0.267 0.000 2.421 180 M HA 0.430 4.910 4.480 -0.000 0.000 0.287 180 M C -1.556 174.805 176.300 0.102 0.000 1.183 180 M CA -0.436 54.867 55.300 0.004 0.000 0.916 180 M CB 2.079 34.528 32.600 -0.251 0.000 1.701 180 M HN 0.802 nan 8.290 nan 0.000 0.470 181 S N 1.922 117.653 115.700 0.051 0.000 2.482 181 S HA 0.732 5.202 4.470 -0.000 0.000 0.303 181 S C -0.859 173.726 174.600 -0.025 0.000 1.091 181 S CA -0.650 57.629 58.200 0.132 0.000 1.057 181 S CB 1.947 65.311 63.200 0.273 0.000 1.031 181 S HN 0.636 nan 8.310 nan 0.000 0.485 182 S N 1.705 117.416 115.700 0.018 0.000 2.561 182 S HA 0.679 5.149 4.470 -0.000 0.000 0.303 182 S C -0.986 173.752 174.600 0.230 0.000 1.110 182 S CA -0.419 57.854 58.200 0.122 0.000 1.034 182 S CB 1.059 64.382 63.200 0.204 0.000 1.010 182 S HN 0.816 nan 8.310 nan 0.000 0.482 183 T N 5.000 119.612 114.554 0.097 0.000 2.812 183 T HA 0.478 4.828 4.350 -0.000 0.000 0.282 183 T C -1.079 173.482 174.700 -0.231 0.000 0.990 183 T CA -0.427 61.650 62.100 -0.038 0.000 0.960 183 T CB 1.175 70.003 68.868 -0.067 0.000 0.948 183 T HN 0.520 nan 8.240 nan 0.000 0.438 184 L N 4.141 125.071 121.223 -0.488 0.000 2.265 184 L HA 0.534 4.874 4.340 -0.000 0.000 0.289 184 L C -0.163 176.501 176.870 -0.343 0.000 1.033 184 L CA 0.053 54.517 54.840 -0.628 0.000 0.814 184 L CB 0.897 42.249 42.059 -1.177 0.000 1.203 184 L HN 0.622 nan 8.230 nan 0.000 0.423 185 T N 6.486 120.902 114.554 -0.230 0.000 2.749 185 T HA 0.666 5.016 4.350 -0.000 0.000 0.287 185 T C -0.122 174.514 174.700 -0.107 0.000 0.970 185 T CA -0.346 61.666 62.100 -0.148 0.000 0.980 185 T CB 0.664 69.470 68.868 -0.103 0.000 0.924 185 T HN 0.441 nan 8.240 nan 0.000 0.456 186 L N 1.885 123.061 121.223 -0.079 0.000 2.303 186 L HA 0.665 5.005 4.340 -0.000 0.000 0.256 186 L C 0.816 177.684 176.870 -0.003 0.000 1.034 186 L CA -1.388 53.444 54.840 -0.013 0.000 0.832 186 L CB 2.084 44.177 42.059 0.058 0.000 1.403 186 L HN 0.649 nan 8.230 nan 0.000 0.419 187 T N -3.311 111.265 114.554 0.035 0.000 2.882 187 T HA 0.157 4.507 4.350 -0.000 0.000 0.287 187 T C 0.795 175.543 174.700 0.079 0.000 1.014 187 T CA -0.570 61.553 62.100 0.039 0.000 1.049 187 T CB 1.483 70.376 68.868 0.042 0.000 1.001 187 T HN 0.716 nan 8.240 nan 0.000 0.525 188 K N 0.296 120.734 120.400 0.063 0.000 2.103 188 K HA -0.180 4.140 4.320 -0.000 0.000 0.207 188 K C 1.231 177.925 176.600 0.157 0.000 1.048 188 K CA 1.773 58.124 56.287 0.107 0.000 0.930 188 K CB -0.258 32.281 32.500 0.065 0.000 0.716 188 K HN 0.615 nan 8.250 nan 0.000 0.444 189 D N 0.461 120.924 120.400 0.106 0.000 2.183 189 D HA -0.142 4.498 4.640 -0.000 0.000 0.203 189 D C 1.744 178.110 176.300 0.110 0.000 0.969 189 D CA 0.862 54.915 54.000 0.088 0.000 0.842 189 D CB 0.059 40.892 40.800 0.055 0.000 0.957 189 D HN 0.432 nan 8.370 nan 0.000 0.484 190 E N -0.519 119.767 120.200 0.145 0.000 2.072 190 E HA -0.211 4.139 4.350 -0.000 0.000 0.191 190 E C 2.020 178.811 176.600 0.318 0.000 0.985 190 E CA 0.510 57.030 56.400 0.200 0.000 0.801 190 E CB -0.120 29.687 29.700 0.177 0.000 0.750 190 E HN 0.219 nan 8.360 nan 0.000 0.452 191 Y N 2.066 122.473 120.300 0.179 0.000 2.114 191 Y HA -0.239 4.311 4.550 -0.000 0.000 0.282 191 Y C 1.973 178.018 175.900 0.242 0.000 1.165 191 Y CA 2.120 60.356 58.100 0.228 0.000 1.148 191 Y CB -0.093 38.417 38.460 0.083 0.000 0.972 191 Y HN 0.075 nan 8.280 nan 0.000 0.504 192 E N 0.138 120.378 120.200 0.066 0.000 2.265 192 E HA -0.175 4.175 4.350 -0.000 0.000 0.196 192 E C 1.996 178.539 176.600 -0.095 0.000 0.996 192 E CA 0.907 57.274 56.400 -0.055 0.000 0.832 192 E CB -0.283 29.433 29.700 0.027 0.000 0.756 192 E HN 0.579 nan 8.360 nan 0.000 0.491 193 R N 0.259 120.695 120.500 -0.106 0.000 2.323 193 R HA 0.032 4.372 4.340 -0.000 0.000 0.198 193 R C 0.332 176.270 176.300 -0.603 0.000 0.988 193 R CA 0.457 56.365 56.100 -0.321 0.000 1.041 193 R CB 0.171 30.244 30.300 -0.377 0.000 0.926 193 R HN 0.181 nan 8.270 nan 0.000 0.476 194 H N -1.357 117.663 119.070 -0.083 0.000 2.851 194 H HA 0.255 4.811 4.556 -0.000 0.000 0.372 194 H C 0.073 175.303 175.328 -0.163 0.000 1.158 194 H CA -0.764 55.190 56.048 -0.157 0.000 1.159 194 H CB 1.766 31.384 29.762 -0.241 0.000 1.757 194 H HN -0.065 nan 8.280 nan 0.000 0.546 195 N N 0.234 118.882 118.700 -0.086 0.000 2.508 195 N HA -0.047 4.693 4.740 -0.000 0.000 0.186 195 N C 0.441 175.883 175.510 -0.114 0.000 1.034 195 N CA 0.248 53.262 53.050 -0.060 0.000 0.885 195 N CB 0.544 39.001 38.487 -0.050 0.000 1.135 195 N HN 0.223 nan 8.380 nan 0.000 0.435 196 S N 0.241 115.778 115.700 -0.273 0.000 2.457 196 S HA 0.418 4.888 4.470 -0.000 0.000 0.289 196 S C -1.445 172.813 174.600 -0.570 0.000 1.163 196 S CA -0.435 57.588 58.200 -0.295 0.000 1.078 196 S CB -0.037 63.048 63.200 -0.192 0.000 0.987 196 S HN 0.103 nan 8.310 nan 0.000 0.482 197 Y N 2.314 122.371 120.300 -0.406 0.000 2.326 197 Y HA 0.446 4.996 4.550 -0.000 0.000 0.329 197 Y C 0.594 176.337 175.900 -0.261 0.000 0.973 197 Y CA -0.671 57.211 58.100 -0.364 0.000 1.162 197 Y CB 2.086 40.135 38.460 -0.685 0.000 1.147 197 Y HN 0.617 nan 8.280 nan 0.000 0.456 198 T N 1.233 115.813 114.554 0.043 0.000 2.876 198 T HA 0.525 4.875 4.350 -0.000 0.000 0.289 198 T C -1.339 173.236 174.700 -0.208 0.000 1.014 198 T CA -0.646 61.421 62.100 -0.054 0.000 0.986 198 T CB 1.306 70.126 68.868 -0.080 0.000 1.021 198 T HN 0.769 nan 8.240 nan 0.000 0.458 199 c N 4.255 122.627 118.600 -0.380 0.000 2.322 199 c HA 0.635 5.205 4.570 -0.000 0.000 0.324 199 c C -0.274 173.569 174.090 -0.411 0.000 1.249 199 c CA -0.353 55.545 56.329 -0.719 0.000 1.453 199 c CB -0.457 41.565 42.510 -0.814 0.000 2.145 199 c HN 1.024 nan 8.230 nan 0.000 0.466 200 E N 3.605 123.579 120.200 -0.376 0.000 2.133 200 E HA 0.593 4.943 4.350 -0.000 0.000 0.274 200 E C -0.485 175.994 176.600 -0.203 0.000 0.930 200 E CA -0.194 56.073 56.400 -0.221 0.000 0.770 200 E CB 1.826 31.435 29.700 -0.153 0.000 1.104 200 E HN 0.844 nan 8.360 nan 0.000 0.403 201 A N 3.033 125.759 122.820 -0.157 0.000 2.292 201 A HA 0.526 4.846 4.320 -0.000 0.000 0.319 201 A C -0.304 177.231 177.584 -0.081 0.000 1.206 201 A CA -0.383 51.570 52.037 -0.139 0.000 0.835 201 A CB 1.591 20.497 19.000 -0.155 0.000 1.164 201 A HN 0.453 nan 8.150 nan 0.000 0.505 202 T N 1.106 115.630 114.554 -0.049 0.000 2.848 202 T HA 0.607 4.957 4.350 -0.000 0.000 0.285 202 T C -1.590 173.166 174.700 0.094 0.000 0.995 202 T CA -0.213 61.888 62.100 0.003 0.000 0.970 202 T CB 0.540 69.399 68.868 -0.015 0.000 0.976 202 T HN 0.794 nan 8.240 nan 0.000 0.441 203 H N 2.016 121.059 119.070 -0.045 0.000 2.954 203 H HA 0.511 5.067 4.556 -0.000 0.000 0.361 203 H C 0.042 175.361 175.328 -0.014 0.000 1.122 203 H CA -0.594 55.437 56.048 -0.028 0.000 1.217 203 H CB 1.909 31.657 29.762 -0.022 0.000 1.776 203 H HN 0.575 nan 8.280 nan 0.000 0.533 204 K N 0.790 121.092 120.400 -0.164 0.000 2.443 204 K HA 0.192 4.512 4.320 -0.000 0.000 0.200 204 K C 0.462 177.024 176.600 -0.064 0.000 1.278 204 K CA 0.754 56.985 56.287 -0.093 0.000 0.925 204 K CB 0.895 33.333 32.500 -0.104 0.000 1.225 204 K HN 0.744 nan 8.250 nan 0.000 0.514 205 T N -1.007 113.501 114.554 -0.078 0.000 12.862 205 T HA -0.286 4.064 4.350 -0.000 0.000 0.413 205 T C 0.945 175.643 174.700 -0.004 0.000 1.489 205 T CA 1.916 63.934 62.100 -0.136 0.000 2.437 205 T CB -1.346 67.271 68.868 -0.417 0.000 2.763 205 T HN 0.308 nan 8.240 nan 0.000 0.666 206 S N -0.748 114.994 115.700 0.069 0.000 4.569 206 S HA 0.383 4.853 4.470 -0.000 0.000 0.161 206 S C 0.914 175.579 174.600 0.109 0.000 1.104 206 S CA 0.933 59.238 58.200 0.174 0.000 1.153 206 S CB 0.516 63.958 63.200 0.403 0.000 2.018 206 S HN 0.889 nan 8.310 nan 0.000 0.800 207 T N 0.279 114.903 114.554 0.117 0.000 3.228 207 T HA 0.599 4.949 4.350 -0.000 0.000 0.278 207 T C 0.188 174.917 174.700 0.049 0.000 1.014 207 T CA 0.495 62.639 62.100 0.073 0.000 0.904 207 T CB -0.167 68.743 68.868 0.070 0.000 1.110 207 T HN 0.576 nan 8.240 nan 0.000 0.541 208 S N 2.081 117.806 115.700 0.042 0.000 3.650 208 S HA -0.080 4.390 4.470 -0.000 0.000 0.800 208 S C -2.638 171.970 174.600 0.014 0.000 1.435 208 S CA -0.408 57.804 58.200 0.021 0.000 1.244 208 S CB -0.880 62.327 63.200 0.012 0.000 0.437 208 S HN 0.508 nan 8.310 nan 0.000 0.571 209 P HA 0.369 nan 4.420 nan 0.000 0.266 209 P C -0.575 176.712 177.300 -0.022 0.000 1.195 209 P CA 0.119 63.210 63.100 -0.016 0.000 0.768 209 P CB 0.205 31.890 31.700 -0.025 0.000 0.838 210 I N 2.570 123.118 120.570 -0.037 0.000 2.382 210 I HA 0.246 4.416 4.170 -0.000 0.000 0.285 210 I C -0.378 175.698 176.117 -0.068 0.000 1.007 210 I CA -0.850 60.424 61.300 -0.042 0.000 1.142 210 I CB 1.516 39.494 38.000 -0.037 0.000 1.289 210 I HN -0.031 nan 8.210 nan 0.000 0.453 211 V N 6.022 125.900 119.914 -0.060 0.000 2.547 211 V HA 0.514 4.634 4.120 -0.000 0.000 0.299 211 V C -0.179 175.874 176.094 -0.069 0.000 1.040 211 V CA -0.654 61.600 62.300 -0.077 0.000 0.913 211 V CB 2.007 33.793 31.823 -0.061 0.000 0.992 211 V HN 0.531 nan 8.190 nan 0.000 0.449 212 K N 1.871 122.217 120.400 -0.089 0.000 2.507 212 K HA 0.710 5.030 4.320 -0.000 0.000 0.251 212 K C -0.946 175.633 176.600 -0.036 0.000 0.943 212 K CA -0.021 56.230 56.287 -0.059 0.000 0.794 212 K CB 2.182 34.639 32.500 -0.072 0.000 1.188 212 K HN 0.742 nan 8.250 nan 0.000 0.428 213 S N 2.348 118.056 115.700 0.014 0.000 2.599 213 S HA 0.840 5.310 4.470 -0.000 0.000 0.294 213 S C -1.539 173.161 174.600 0.167 0.000 1.094 213 S CA -0.684 57.535 58.200 0.032 0.000 0.931 213 S CB 0.620 63.812 63.200 -0.015 0.000 1.093 213 S HN 0.461 nan 8.310 nan 0.000 0.488 214 F N 0.196 120.205 119.950 0.098 0.000 2.662 214 F HA 0.662 5.189 4.527 -0.000 0.000 0.312 214 F C -0.000 175.897 175.800 0.162 0.000 1.113 214 F CA -0.896 57.167 58.000 0.104 0.000 0.951 214 F CB 0.808 39.863 39.000 0.091 0.000 1.344 214 F HN 0.531 nan 8.300 nan 0.000 0.462 215 N N 0.491 119.367 118.700 0.293 0.000 3.189 215 N HA 0.578 5.318 4.740 -0.000 0.000 0.204 215 N C -0.740 174.954 175.510 0.308 0.000 1.231 215 N CA -0.525 52.636 53.050 0.185 0.000 1.130 215 N CB 1.005 39.549 38.487 0.095 0.000 1.393 215 N HN 0.592 nan 8.380 nan 0.000 0.540 216 R N 0.000 120.637 120.500 0.228 0.000 2.786 216 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 216 R CA 0.000 56.203 56.100 0.171 0.000 0.921 216 R CB 0.000 30.387 30.300 0.146 0.000 0.687 216 R HN 0.000 nan 8.270 nan 0.000 0.535