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 1hxs_1_2 DATA FIRST_RESID 6 DATA SEQUENCE ACGYSDRVLQ LTLGNSTITT QEAANSVVAY GRWPEYLRDS EANPVDQPTE DATA SEQUENCE PDVAACRFYT LDTVSWTKES RGWWWKLPDA LRDMGLFGQN MYYHYLGRSG DATA SEQUENCE YTVHVQCNAS KFHQGALGVF AVPEMCLAGD SNTTTMHTSY QNANPGEKGG DATA SEQUENCE TFTGTFTPDN NQTSPARRFC PVDYLLGNGT LLGNAFVFPH QIINLRTNNC DATA SEQUENCE ATLVLPYVNS LSIDSMVKHN NWGIAILPLA PLNFASESSP EIPITLTIAP DATA SEQUENCE MCCEFNGLRN ITLPRLQ 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.549 177.584 -0.059 0.000 1.274 6 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 6 A CB 0.000 19.012 19.000 0.020 0.000 0.831 7 C N 1.159 120.402 119.300 -0.095 0.000 2.500 7 C HA 0.443 4.903 4.460 0.000 0.000 0.273 7 C C 2.027 176.791 174.990 -0.376 0.000 1.428 7 C CA 1.185 60.044 59.018 -0.266 0.000 1.766 7 C CB -0.712 26.723 27.740 -0.509 0.000 1.817 7 C HN 1.998 nan 8.230 nan 0.000 0.543 8 G N -1.064 107.590 108.800 -0.243 0.000 2.141 8 G HA2 -0.246 3.714 3.960 0.000 0.000 0.242 8 G HA3 -0.246 3.714 3.960 0.000 0.000 0.242 8 G C -0.085 174.694 174.900 -0.203 0.000 0.982 8 G CA -0.233 44.750 45.100 -0.195 0.000 0.662 8 G HN 0.481 nan 8.290 nan 0.000 0.527 9 Y N 1.041 121.337 120.300 -0.006 0.000 2.683 9 Y HA 0.450 5.000 4.550 -0.000 0.000 0.340 9 Y C 1.020 176.917 175.900 -0.005 0.000 1.245 9 Y CA 0.700 58.796 58.100 -0.006 0.000 1.485 9 Y CB 1.099 39.555 38.460 -0.007 0.000 1.328 9 Y HN 0.415 nan 8.280 nan 0.000 0.603 10 S N 0.717 116.521 115.700 0.174 0.000 2.533 10 S HA 0.268 4.738 4.470 0.000 0.000 0.271 10 S C 0.106 174.747 174.600 0.068 0.000 1.143 10 S CA -0.886 57.367 58.200 0.089 0.000 0.891 10 S CB 1.093 64.323 63.200 0.050 0.000 1.105 10 S HN 0.628 nan 8.310 nan 0.000 0.468 11 D N 2.374 122.802 120.400 0.047 0.000 2.220 11 D HA -0.115 4.525 4.640 0.000 0.000 0.198 11 D C 1.693 178.010 176.300 0.028 0.000 1.001 11 D CA 1.479 55.498 54.000 0.033 0.000 0.875 11 D CB 0.043 40.858 40.800 0.024 0.000 0.921 11 D HN 0.561 nan 8.370 nan 0.000 0.454 12 R N -0.656 119.861 120.500 0.028 0.000 2.246 12 R HA 0.127 4.467 4.340 0.000 0.000 0.199 12 R C 0.006 176.320 176.300 0.024 0.000 0.984 12 R CA 0.188 56.302 56.100 0.022 0.000 1.015 12 R CB 0.880 31.190 30.300 0.017 0.000 0.930 12 R HN -0.012 nan 8.270 nan 0.000 0.475 13 V N 2.672 122.605 119.914 0.033 0.000 2.349 13 V HA 0.372 4.492 4.120 0.000 0.000 0.284 13 V C -0.494 175.622 176.094 0.037 0.000 1.014 13 V CA -0.506 61.812 62.300 0.031 0.000 0.826 13 V CB 1.501 33.345 31.823 0.035 0.000 1.009 13 V HN 0.089 nan 8.190 nan 0.000 0.431 14 L N 3.911 125.144 121.223 0.018 0.000 2.354 14 L HA 0.699 5.040 4.340 0.000 0.000 0.264 14 L C -0.576 176.283 176.870 -0.018 0.000 1.008 14 L CA -0.612 54.232 54.840 0.007 0.000 0.819 14 L CB 2.512 44.571 42.059 -0.002 0.000 1.339 14 L HN 0.574 nan 8.230 nan 0.000 0.420 15 Q N 2.250 122.041 119.800 -0.014 0.000 2.337 15 Q HA 0.664 5.004 4.340 0.000 0.000 0.270 15 Q C -1.949 174.041 176.000 -0.017 0.000 1.043 15 Q CA -0.609 55.176 55.803 -0.029 0.000 0.794 15 Q CB 2.119 30.854 28.738 -0.005 0.000 1.281 15 Q HN 0.556 nan 8.270 nan 0.000 0.446 16 L N 2.761 123.966 121.223 -0.029 0.000 2.333 16 L HA 0.625 4.965 4.340 0.000 0.000 0.280 16 L C -0.676 176.288 176.870 0.157 0.000 1.004 16 L CA -0.790 54.094 54.840 0.073 0.000 0.820 16 L CB 2.164 44.279 42.059 0.094 0.000 1.247 16 L HN 0.592 nan 8.230 nan 0.000 0.416 17 T N 4.461 119.104 114.554 0.147 0.000 2.840 17 T HA 0.686 5.036 4.350 0.000 0.000 0.287 17 T C -0.497 174.237 174.700 0.057 0.000 0.991 17 T CA -0.366 61.807 62.100 0.121 0.000 0.964 17 T CB 1.480 70.379 68.868 0.053 0.000 0.954 17 T HN 0.313 nan 8.240 nan 0.000 0.438 18 L N 2.662 123.875 121.223 -0.017 0.000 2.438 18 L HA 0.626 4.966 4.340 0.000 0.000 0.270 18 L C 1.021 177.803 176.870 -0.146 0.000 0.972 18 L CA -0.483 54.253 54.840 -0.173 0.000 0.831 18 L CB 1.702 43.470 42.059 -0.485 0.000 1.273 18 L HN 0.924 nan 8.230 nan 0.000 0.405 19 G N 3.273 112.015 108.800 -0.096 0.000 2.622 19 G HA2 -0.411 3.549 3.960 0.000 0.000 0.307 19 G HA3 -0.411 3.549 3.960 0.000 0.000 0.307 19 G C 0.446 175.320 174.900 -0.042 0.000 1.226 19 G CA 0.736 45.795 45.100 -0.070 0.000 0.997 19 G HN 0.962 nan 8.290 nan 0.000 0.551 20 N N 1.048 119.722 118.700 -0.043 0.000 2.322 20 N HA 0.338 5.078 4.740 0.000 0.000 0.216 20 N C 0.369 175.875 175.510 -0.006 0.000 1.144 20 N CA 0.959 53.997 53.050 -0.019 0.000 0.830 20 N CB 0.158 38.634 38.487 -0.017 0.000 1.034 20 N HN 1.263 nan 8.380 nan 0.000 0.484 21 S N -1.676 114.030 115.700 0.011 0.000 2.521 21 S HA 0.686 5.156 4.470 0.000 0.000 0.295 21 S C -0.688 174.008 174.600 0.160 0.000 1.098 21 S CA -0.587 57.662 58.200 0.081 0.000 0.999 21 S CB 1.971 65.247 63.200 0.126 0.000 1.034 21 S HN 0.027 nan 8.310 nan 0.000 0.483 22 T N 2.985 117.597 114.554 0.097 0.000 2.861 22 T HA 0.565 4.915 4.350 0.000 0.000 0.287 22 T C -0.691 173.962 174.700 -0.080 0.000 1.003 22 T CA -0.477 61.654 62.100 0.051 0.000 0.977 22 T CB 0.792 69.668 68.868 0.014 0.000 0.996 22 T HN 0.676 nan 8.240 nan 0.000 0.448 23 I N 3.119 123.571 120.570 -0.196 0.000 2.441 23 I HA 0.488 4.658 4.170 0.000 0.000 0.295 23 I C 0.530 176.512 176.117 -0.226 0.000 0.994 23 I CA -0.695 60.397 61.300 -0.347 0.000 1.144 23 I CB 2.067 39.612 38.000 -0.758 0.000 1.314 23 I HN 0.673 nan 8.210 nan 0.000 0.445 24 T N 0.946 115.402 114.554 -0.164 0.000 2.912 24 T HA 0.658 5.008 4.350 0.000 0.000 0.288 24 T C -0.483 174.170 174.700 -0.077 0.000 1.030 24 T CA -0.721 61.318 62.100 -0.101 0.000 1.020 24 T CB 2.139 70.974 68.868 -0.055 0.000 1.056 24 T HN 0.586 nan 8.240 nan 0.000 0.480 25 T N 0.629 115.158 114.554 -0.041 0.000 2.956 25 T HA 0.389 4.739 4.350 0.000 0.000 0.312 25 T C -0.285 174.417 174.700 0.003 0.000 1.151 25 T CA -0.583 61.517 62.100 0.001 0.000 1.024 25 T CB 1.977 70.877 68.868 0.053 0.000 1.140 25 T HN 0.720 nan 8.240 nan 0.000 0.473 26 Q N 1.699 121.502 119.800 0.004 0.000 2.217 26 Q HA 0.259 4.599 4.340 0.000 0.000 0.217 26 Q C -0.119 175.885 176.000 0.006 0.000 0.844 26 Q CA 0.116 55.921 55.803 0.004 0.000 0.957 26 Q CB 1.041 29.778 28.738 -0.001 0.000 1.127 26 Q HN 0.666 nan 8.270 nan 0.000 0.503 27 E N 0.819 121.024 120.200 0.007 0.000 4.129 27 E HA 0.349 4.699 4.350 0.000 0.000 0.222 27 E C -1.058 175.546 176.600 0.007 0.000 1.179 27 E CA -0.314 56.089 56.400 0.005 0.000 1.334 27 E CB 1.234 30.933 29.700 -0.002 0.000 1.202 27 E HN 0.156 nan 8.360 nan 0.000 0.428 28 A N 0.732 123.561 122.820 0.016 0.000 2.271 28 A HA 0.727 5.047 4.320 0.000 0.000 0.288 28 A C 0.340 177.930 177.584 0.011 0.000 1.094 28 A CA -0.239 51.809 52.037 0.019 0.000 0.828 28 A CB 0.771 19.790 19.000 0.033 0.000 1.091 28 A HN 0.354 nan 8.150 nan 0.000 0.493 29 A N 2.076 124.899 122.820 0.005 0.000 3.218 29 A HA 0.539 4.859 4.320 0.000 0.000 0.321 29 A C 0.453 178.038 177.584 0.001 0.000 1.012 29 A CA -0.241 51.798 52.037 0.003 0.000 0.948 29 A CB -0.855 18.144 19.000 -0.002 0.000 1.050 29 A HN 1.159 nan 8.150 nan 0.000 0.492 30 N N 0.167 118.873 118.700 0.010 0.000 4.875 30 N HA -0.204 4.536 4.740 0.000 0.000 0.299 30 N C -0.110 175.407 175.510 0.011 0.000 0.905 30 N CA 1.491 54.548 53.050 0.012 0.000 1.035 30 N CB -0.734 37.758 38.487 0.008 0.000 0.829 30 N HN 1.307 nan 8.380 nan 0.000 0.545 31 S N -1.549 114.160 115.700 0.014 0.000 2.579 31 S HA 0.702 5.172 4.470 0.000 0.000 0.272 31 S C -0.825 173.773 174.600 -0.004 0.000 1.141 31 S CA -0.786 57.419 58.200 0.008 0.000 0.843 31 S CB 2.098 65.321 63.200 0.038 0.000 1.122 31 S HN 0.491 nan 8.310 nan 0.000 0.468 32 V N 1.729 121.618 119.914 -0.042 0.000 2.472 32 V HA 0.518 4.638 4.120 0.000 0.000 0.290 32 V C -0.589 175.466 176.094 -0.064 0.000 1.037 32 V CA -0.583 61.678 62.300 -0.065 0.000 0.908 32 V CB 1.664 33.410 31.823 -0.129 0.000 0.985 32 V HN 0.807 nan 8.190 nan 0.000 0.454 33 V N 4.830 124.732 119.914 -0.019 0.000 2.311 33 V HA 0.505 4.625 4.120 0.000 0.000 0.275 33 V C 0.647 176.713 176.094 -0.048 0.000 1.022 33 V CA -0.795 61.491 62.300 -0.023 0.000 0.830 33 V CB 1.281 33.193 31.823 0.148 0.000 1.012 33 V HN 0.999 nan 8.190 nan 0.000 0.452 34 A N 4.460 127.194 122.820 -0.143 0.000 2.566 34 A HA 0.322 4.642 4.320 0.000 0.000 0.245 34 A C 0.439 177.995 177.584 -0.047 0.000 1.056 34 A CA 0.274 52.179 52.037 -0.220 0.000 0.757 34 A CB -0.757 18.066 19.000 -0.295 0.000 0.979 34 A HN 1.078 nan 8.150 nan 0.000 0.508 35 Y N 0.385 120.770 120.300 0.141 0.000 4.236 35 Y HA -0.285 4.265 4.550 -0.000 0.000 0.220 35 Y C 1.709 177.673 175.900 0.106 0.000 1.115 35 Y CA 1.451 59.628 58.100 0.129 0.000 1.811 35 Y CB -1.888 36.661 38.460 0.148 0.000 1.581 35 Y HN 2.133 nan 8.280 nan 0.000 0.643 36 G N -0.616 108.300 108.800 0.193 0.000 2.166 36 G HA2 -0.356 3.604 3.960 0.000 0.000 0.260 36 G HA3 -0.356 3.604 3.960 0.000 0.000 0.260 36 G C 0.255 175.268 174.900 0.190 0.000 0.986 36 G CA 0.291 45.492 45.100 0.167 0.000 0.683 36 G HN 0.353 nan 8.290 nan 0.000 0.527 37 R N -0.372 120.250 120.500 0.203 0.000 2.275 37 R HA 0.199 4.539 4.340 0.000 0.000 0.326 37 R C 0.143 176.552 176.300 0.182 0.000 0.973 37 R CA -0.875 55.347 56.100 0.203 0.000 0.854 37 R CB 0.670 31.091 30.300 0.202 0.000 1.156 37 R HN 0.368 nan 8.270 nan 0.000 0.487 38 W N 5.535 126.859 121.300 0.038 0.000 2.170 38 W HA 0.089 4.749 4.660 0.000 0.000 0.342 38 W C -1.984 174.536 176.519 0.001 0.000 1.294 38 W CA -1.086 56.263 57.345 0.007 0.000 1.246 38 W CB 0.612 30.069 29.460 -0.006 0.000 1.156 38 W HN 0.305 nan 8.180 nan 0.000 0.572 39 P HA -0.042 nan 4.420 nan 0.000 0.267 39 P C -1.109 176.177 177.300 -0.023 0.000 1.200 39 P CA 0.761 63.757 63.100 -0.173 0.000 0.772 39 P CB 0.577 32.073 31.700 -0.341 0.000 0.855 40 E N 0.382 120.537 120.200 -0.075 0.000 2.390 40 E HA 0.343 4.693 4.350 0.000 0.000 0.277 40 E C -1.165 175.333 176.600 -0.170 0.000 0.939 40 E CA -0.936 55.432 56.400 -0.054 0.000 0.769 40 E CB 0.582 30.321 29.700 0.064 0.000 1.251 40 E HN 0.175 nan 8.360 nan 0.000 0.450 41 Y N 0.667 120.959 120.300 -0.012 0.000 2.357 41 Y HA 0.128 4.678 4.550 -0.000 0.000 0.340 41 Y C 0.604 176.479 175.900 -0.041 0.000 1.260 41 Y CA -0.454 57.617 58.100 -0.049 0.000 1.425 41 Y CB 0.495 38.931 38.460 -0.040 0.000 1.326 41 Y HN 0.467 nan 8.280 nan 0.000 0.580 42 L N 4.434 125.724 121.223 0.111 0.000 2.530 42 L HA 0.119 4.459 4.340 0.000 0.000 0.273 42 L C 0.070 176.973 176.870 0.055 0.000 1.141 42 L CA -0.017 54.850 54.840 0.045 0.000 0.905 42 L CB -0.370 41.683 42.059 -0.009 0.000 1.202 42 L HN 0.515 nan 8.230 nan 0.000 0.473 43 R N 3.627 124.159 120.500 0.052 0.000 2.698 43 R HA -0.029 4.311 4.340 0.000 0.000 0.266 43 R C 0.794 177.110 176.300 0.027 0.000 1.026 43 R CA -0.154 55.971 56.100 0.041 0.000 1.102 43 R CB 0.344 30.668 30.300 0.040 0.000 0.978 43 R HN 0.637 nan 8.270 nan 0.000 0.436 44 D N 0.643 121.055 120.400 0.020 0.000 2.149 44 D HA -0.164 4.476 4.640 0.000 0.000 0.198 44 D C 1.690 177.999 176.300 0.015 0.000 0.990 44 D CA 2.036 56.044 54.000 0.014 0.000 0.839 44 D CB -0.166 40.640 40.800 0.009 0.000 0.948 44 D HN 0.566 nan 8.370 nan 0.000 0.460 45 S N -0.222 115.489 115.700 0.018 0.000 2.515 45 S HA -0.053 4.417 4.470 0.000 0.000 0.231 45 S C 1.358 175.970 174.600 0.020 0.000 0.987 45 S CA 0.501 58.712 58.200 0.018 0.000 0.936 45 S CB -0.115 63.096 63.200 0.019 0.000 0.766 45 S HN 0.304 nan 8.310 nan 0.000 0.528 46 E N 0.783 120.996 120.200 0.023 0.000 2.526 46 E HA 0.435 4.785 4.350 0.000 0.000 0.208 46 E C 0.481 177.094 176.600 0.021 0.000 0.997 46 E CA -0.120 56.295 56.400 0.025 0.000 0.961 46 E CB 0.732 30.452 29.700 0.033 0.000 1.030 46 E HN 0.612 nan 8.360 nan 0.000 0.483 47 A N 1.343 124.173 122.820 0.016 0.000 2.406 47 A HA 0.116 4.436 4.320 0.000 0.000 0.243 47 A C 0.593 178.185 177.584 0.013 0.000 1.082 47 A CA 0.168 52.211 52.037 0.010 0.000 0.786 47 A CB 0.450 19.455 19.000 0.008 0.000 1.029 47 A HN 0.271 nan 8.150 nan 0.000 0.495 48 N N -0.531 118.174 118.700 0.009 0.000 3.225 48 N HA 0.120 4.860 4.740 0.000 0.000 0.250 48 N C -2.071 173.452 175.510 0.021 0.000 0.980 48 N CA -0.169 52.891 53.050 0.016 0.000 1.117 48 N CB 0.046 38.544 38.487 0.017 0.000 1.488 48 N HN 0.509 nan 8.380 nan 0.000 0.833 49 P HA 0.013 nan 4.420 nan 0.000 0.264 49 P C 0.851 178.172 177.300 0.034 0.000 1.183 49 P CA 0.220 63.342 63.100 0.037 0.000 0.763 49 P CB 1.032 32.752 31.700 0.033 0.000 0.807 50 V N -0.725 119.214 119.914 0.042 0.000 3.506 50 V HA 0.018 4.138 4.120 0.000 0.000 0.263 50 V C 0.617 176.732 176.094 0.036 0.000 1.203 50 V CA 0.232 62.552 62.300 0.033 0.000 1.133 50 V CB -0.993 30.849 31.823 0.032 0.000 0.802 50 V HN 0.531 nan 8.190 nan 0.000 0.459 51 D N 1.211 121.641 120.400 0.049 0.000 2.399 51 D HA 0.028 4.668 4.640 0.000 0.000 0.241 51 D C 0.271 176.597 176.300 0.044 0.000 1.133 51 D CA -0.189 53.843 54.000 0.053 0.000 0.890 51 D CB 0.910 41.756 40.800 0.077 0.000 1.201 51 D HN 0.401 nan 8.370 nan 0.000 0.432 52 Q N 2.002 121.825 119.800 0.038 0.000 2.264 52 Q HA 0.129 4.469 4.340 0.000 0.000 0.296 52 Q C -2.289 173.736 176.000 0.041 0.000 1.103 52 Q CA -0.725 55.094 55.803 0.028 0.000 0.967 52 Q CB 0.281 29.033 28.738 0.022 0.000 1.090 52 Q HN 0.273 nan 8.270 nan 0.000 0.379 53 P HA 0.142 nan 4.420 nan 0.000 0.274 53 P C -0.856 176.469 177.300 0.042 0.000 1.237 53 P CA -0.371 62.746 63.100 0.028 0.000 0.793 53 P CB 0.757 32.453 31.700 -0.007 0.000 0.977 54 T N 1.614 116.205 114.554 0.062 0.000 2.817 54 T HA 0.244 4.594 4.350 0.000 0.000 0.293 54 T C -0.087 174.693 174.700 0.133 0.000 0.964 54 T CA -0.234 61.920 62.100 0.090 0.000 1.085 54 T CB 0.164 69.088 68.868 0.094 0.000 0.921 54 T HN 0.324 nan 8.240 nan 0.000 0.502 55 E N 3.621 123.886 120.200 0.108 0.000 2.437 55 E HA 0.206 4.556 4.350 0.000 0.000 0.238 55 E C -1.718 174.979 176.600 0.162 0.000 0.969 55 E CA -1.853 54.638 56.400 0.151 0.000 0.759 55 E CB 1.347 31.051 29.700 0.007 0.000 1.283 55 E HN 0.364 nan 8.360 nan 0.000 0.416 56 P HA -0.132 nan 4.420 nan 0.000 0.222 56 P C 0.326 177.711 177.300 0.140 0.000 1.147 56 P CA 0.830 64.027 63.100 0.162 0.000 0.790 56 P CB 0.265 32.076 31.700 0.185 0.000 0.780 57 D N -0.845 119.657 120.400 0.170 0.000 3.608 57 D HA -0.265 4.375 4.640 0.000 0.000 0.152 57 D C 1.166 177.520 176.300 0.090 0.000 0.971 57 D CA 2.799 56.880 54.000 0.135 0.000 1.072 57 D CB -1.109 39.748 40.800 0.095 0.000 0.507 57 D HN -0.027 nan 8.370 nan 0.000 0.520 58 V N -1.962 117.984 119.914 0.052 0.000 2.867 58 V HA 0.098 4.218 4.120 0.000 0.000 0.260 58 V C 2.313 178.426 176.094 0.030 0.000 1.099 58 V CA 2.593 64.905 62.300 0.019 0.000 1.122 58 V CB -1.463 30.363 31.823 0.006 0.000 0.708 58 V HN 0.693 nan 8.190 nan 0.000 0.490 59 A N 0.330 123.190 122.820 0.068 0.000 1.972 59 A HA 0.250 4.570 4.320 0.000 0.000 0.219 59 A C 2.319 180.001 177.584 0.163 0.000 1.169 59 A CA 2.208 54.301 52.037 0.094 0.000 0.635 59 A CB -0.531 18.526 19.000 0.095 0.000 0.810 59 A HN 1.027 nan 8.150 nan 0.000 0.446 60 A N -2.453 120.487 122.820 0.201 0.000 2.211 60 A HA 0.283 4.603 4.320 0.000 0.000 0.208 60 A C 0.794 178.507 177.584 0.215 0.000 1.250 60 A CA 0.421 52.667 52.037 0.350 0.000 0.935 60 A CB -0.114 19.183 19.000 0.494 0.000 0.982 60 A HN 0.428 nan 8.150 nan 0.000 0.490 61 C N 2.771 122.111 119.300 0.067 0.000 2.183 61 C HA 0.627 5.087 4.460 0.000 0.000 0.409 61 C C 0.590 175.451 174.990 -0.214 0.000 1.022 61 C CA -0.603 58.369 59.018 -0.078 0.000 1.367 61 C CB -2.382 25.323 27.740 -0.059 0.000 1.650 61 C HN 0.590 nan 8.230 nan 0.000 0.499 62 R N -0.305 119.988 120.500 -0.345 0.000 2.692 62 R HA 0.538 4.878 4.340 0.000 0.000 0.269 62 R C -1.474 174.440 176.300 -0.642 0.000 1.030 62 R CA -0.836 54.968 56.100 -0.494 0.000 0.882 62 R CB 0.502 30.565 30.300 -0.394 0.000 1.250 62 R HN 0.064 nan 8.270 nan 0.000 0.465 63 F N 1.845 121.605 119.950 -0.316 0.000 2.502 63 F HA 0.233 4.760 4.527 -0.000 0.000 0.371 63 F C -0.328 175.278 175.800 -0.323 0.000 1.083 63 F CA 0.275 58.122 58.000 -0.255 0.000 1.174 63 F CB 0.161 39.066 39.000 -0.157 0.000 1.096 63 F HN 0.284 nan 8.300 nan 0.000 0.545 64 Y N 1.310 121.690 120.300 0.134 0.000 2.331 64 Y HA 0.350 4.900 4.550 0.000 0.000 0.338 64 Y C 0.532 176.449 175.900 0.029 0.000 0.992 64 Y CA -0.907 57.231 58.100 0.063 0.000 1.121 64 Y CB 1.281 39.755 38.460 0.023 0.000 1.184 64 Y HN 0.371 nan 8.280 nan 0.000 0.469 65 T N 5.573 120.220 114.554 0.154 0.000 2.743 65 T HA 0.446 4.796 4.350 0.000 0.000 0.293 65 T C 0.238 174.952 174.700 0.023 0.000 0.945 65 T CA -0.643 61.484 62.100 0.045 0.000 1.030 65 T CB 0.071 68.946 68.868 0.011 0.000 0.912 65 T HN 0.362 nan 8.240 nan 0.000 0.483 66 L N 1.931 123.126 121.223 -0.046 0.000 2.468 66 L HA 0.410 4.750 4.340 0.000 0.000 0.254 66 L C 0.523 177.377 176.870 -0.026 0.000 1.171 66 L CA -1.162 53.650 54.840 -0.047 0.000 0.809 66 L CB 0.265 42.244 42.059 -0.133 0.000 1.155 66 L HN 0.460 nan 8.230 nan 0.000 0.473 67 D N 0.691 121.102 120.400 0.020 0.000 2.493 67 D HA 0.048 4.688 4.640 0.000 0.000 0.240 67 D C 0.069 176.380 176.300 0.018 0.000 1.142 67 D CA 0.346 54.364 54.000 0.029 0.000 0.872 67 D CB 0.698 41.531 40.800 0.056 0.000 1.173 67 D HN 0.436 nan 8.370 nan 0.000 0.467 68 T N 1.277 115.828 114.554 -0.004 0.000 2.930 68 T HA 0.317 4.667 4.350 0.000 0.000 0.306 68 T C 0.653 175.350 174.700 -0.004 0.000 1.045 68 T CA -0.567 61.515 62.100 -0.029 0.000 1.134 68 T CB 0.764 69.613 68.868 -0.032 0.000 0.961 68 T HN 0.231 nan 8.240 nan 0.000 0.545 69 V N 0.337 120.220 119.914 -0.051 0.000 3.234 69 V HA 0.901 5.021 4.120 0.000 0.000 0.317 69 V C -0.017 176.074 176.094 -0.004 0.000 1.147 69 V CA -1.016 61.270 62.300 -0.022 0.000 1.037 69 V CB 1.962 33.700 31.823 -0.141 0.000 1.148 69 V HN 0.746 nan 8.190 nan 0.000 0.455 70 S N 0.794 116.576 115.700 0.138 0.000 2.519 70 S HA 0.492 4.962 4.470 0.000 0.000 0.309 70 S C -1.389 173.471 174.600 0.434 0.000 1.100 70 S CA -0.438 57.886 58.200 0.207 0.000 1.059 70 S CB 0.925 64.234 63.200 0.182 0.000 1.008 70 S HN 0.959 nan 8.310 nan 0.000 0.478 71 W N 6.119 127.534 121.300 0.190 0.000 2.331 71 W HA 0.570 5.230 4.660 0.000 0.000 0.306 71 W C 0.027 176.692 176.519 0.243 0.000 1.162 71 W CA -0.696 56.859 57.345 0.349 0.000 1.232 71 W CB 0.632 30.241 29.460 0.248 0.000 1.235 71 W HN 0.773 nan 8.180 nan 0.000 0.479 72 T N 2.147 116.997 114.554 0.494 0.000 2.888 72 T HA 0.373 4.723 4.350 0.000 0.000 0.288 72 T C 0.824 175.624 174.700 0.167 0.000 1.063 72 T CA -0.776 61.435 62.100 0.185 0.000 1.010 72 T CB 1.910 70.879 68.868 0.169 0.000 1.214 72 T HN 0.404 nan 8.240 nan 0.000 0.533 73 K N 0.434 120.879 120.400 0.075 0.000 2.281 73 K HA -0.080 4.240 4.320 0.000 0.000 0.203 73 K C 1.395 178.071 176.600 0.126 0.000 1.046 73 K CA 1.233 57.573 56.287 0.088 0.000 0.938 73 K CB 0.011 32.542 32.500 0.053 0.000 0.737 73 K HN 0.643 nan 8.250 nan 0.000 0.458 74 E N 0.211 120.486 120.200 0.125 0.000 2.474 74 E HA 0.051 4.401 4.350 0.000 0.000 0.195 74 E C 0.152 176.806 176.600 0.090 0.000 1.039 74 E CA 0.006 56.465 56.400 0.098 0.000 0.881 74 E CB 0.016 29.759 29.700 0.072 0.000 0.970 74 E HN -0.100 nan 8.360 nan 0.000 0.486 75 S N 2.405 118.195 115.700 0.150 0.000 2.525 75 S HA 0.089 4.559 4.470 0.000 0.000 0.285 75 S C 1.085 175.618 174.600 -0.112 0.000 1.283 75 S CA -0.221 57.979 58.200 -0.001 0.000 1.072 75 S CB 0.795 64.069 63.200 0.123 0.000 0.867 75 S HN 0.128 nan 8.310 nan 0.000 0.492 76 R N 1.709 122.071 120.500 -0.230 0.000 2.265 76 R HA 0.307 4.647 4.340 0.000 0.000 0.194 76 R C 1.121 177.279 176.300 -0.236 0.000 0.931 76 R CA 0.432 56.446 56.100 -0.144 0.000 1.032 76 R CB -0.412 29.868 30.300 -0.034 0.000 0.980 76 R HN 0.850 nan 8.270 nan 0.000 0.497 77 G N -0.280 108.167 108.800 -0.589 0.000 2.339 77 G HA2 0.075 4.035 3.960 0.000 0.000 0.381 77 G HA3 0.075 4.035 3.960 0.000 0.000 0.381 77 G C -1.671 173.027 174.900 -0.337 0.000 1.400 77 G CA -1.015 43.837 45.100 -0.414 0.000 1.002 77 G HN 0.023 nan 8.290 nan 0.000 0.633 78 W N -0.068 121.406 121.300 0.290 0.000 2.950 78 W HA 0.749 5.409 4.660 0.000 0.000 0.340 78 W C -0.461 176.080 176.519 0.036 0.000 1.139 78 W CA -1.179 56.132 57.345 -0.057 0.000 1.188 78 W CB 2.198 31.487 29.460 -0.285 0.000 1.426 78 W HN 0.888 nan 8.180 nan 0.000 0.531 79 W N 1.039 122.145 121.300 -0.323 0.000 3.127 79 W HA 0.658 5.318 4.660 -0.000 0.000 0.330 79 W C -1.772 174.499 176.519 -0.414 0.000 1.187 79 W CA -1.701 55.536 57.345 -0.181 0.000 1.198 79 W CB 1.049 30.350 29.460 -0.265 0.000 1.408 79 W HN 0.432 nan 8.180 nan 0.000 0.529 80 W N 1.674 123.173 121.300 0.332 0.000 3.031 80 W HA 0.404 5.064 4.660 0.000 0.000 0.337 80 W C -0.536 176.141 176.519 0.263 0.000 1.187 80 W CA -1.008 56.451 57.345 0.189 0.000 1.166 80 W CB 2.586 32.066 29.460 0.034 0.000 1.437 80 W HN 0.030 nan 8.180 nan 0.000 0.551 81 K N 1.987 122.644 120.400 0.428 0.000 2.267 81 K HA 0.696 5.016 4.320 0.000 0.000 0.246 81 K C -0.897 175.796 176.600 0.154 0.000 0.954 81 K CA -1.061 55.390 56.287 0.273 0.000 0.824 81 K CB 2.227 34.880 32.500 0.255 0.000 1.167 81 K HN 0.394 nan 8.250 nan 0.000 0.431 82 L N 3.083 124.353 121.223 0.077 0.000 2.362 82 L HA 0.363 4.703 4.340 0.000 0.000 0.275 82 L C -1.681 175.260 176.870 0.118 0.000 0.998 82 L CA -1.884 52.929 54.840 -0.045 0.000 0.820 82 L CB 2.333 44.129 42.059 -0.439 0.000 1.270 82 L HN 0.312 nan 8.230 nan 0.000 0.415 83 P HA -0.031 nan 4.420 nan 0.000 0.245 83 P C 0.778 178.199 177.300 0.202 0.000 1.206 83 P CA 0.311 63.581 63.100 0.285 0.000 0.781 83 P CB 0.370 32.363 31.700 0.488 0.000 0.994 84 D N 1.524 122.016 120.400 0.153 0.000 2.157 84 D HA -0.240 4.400 4.640 0.000 0.000 0.191 84 D C 1.900 178.285 176.300 0.141 0.000 1.004 84 D CA 1.995 56.079 54.000 0.140 0.000 0.854 84 D CB -0.643 40.234 40.800 0.129 0.000 0.936 84 D HN 0.038 nan 8.370 nan 0.000 0.446 85 A N -0.524 122.376 122.820 0.133 0.000 2.125 85 A HA -0.030 4.290 4.320 0.000 0.000 0.219 85 A C 2.047 179.667 177.584 0.060 0.000 1.156 85 A CA 0.905 53.018 52.037 0.125 0.000 0.671 85 A CB -0.439 18.630 19.000 0.115 0.000 0.794 85 A HN 0.437 nan 8.150 nan 0.000 0.459 86 L N -0.602 120.661 121.223 0.066 0.000 2.728 86 L HA 0.092 4.432 4.340 0.000 0.000 0.238 86 L C 2.249 179.230 176.870 0.184 0.000 1.143 86 L CA 0.207 55.076 54.840 0.049 0.000 0.937 86 L CB -0.197 41.824 42.059 -0.064 0.000 1.225 86 L HN 0.525 nan 8.230 nan 0.000 0.507 87 R N -0.282 120.325 120.500 0.177 0.000 2.127 87 R HA -0.136 4.204 4.340 0.000 0.000 0.238 87 R C 0.153 176.582 176.300 0.216 0.000 1.134 87 R CA 1.480 57.674 56.100 0.156 0.000 0.975 87 R CB -0.283 30.134 30.300 0.194 0.000 0.865 87 R HN 0.264 nan 8.270 nan 0.000 0.447 88 D N 0.443 120.938 120.400 0.158 0.000 2.463 88 D HA 0.142 4.782 4.640 0.000 0.000 0.224 88 D C -0.167 176.154 176.300 0.035 0.000 1.174 88 D CA 0.089 54.164 54.000 0.125 0.000 0.829 88 D CB 0.468 41.332 40.800 0.107 0.000 0.993 88 D HN 0.150 nan 8.370 nan 0.000 0.497 89 M N 0.854 120.419 119.600 -0.059 0.000 2.111 89 M HA 0.286 4.766 4.480 0.000 0.000 0.351 89 M C 1.348 177.494 176.300 -0.257 0.000 1.214 89 M CA -0.233 54.873 55.300 -0.323 0.000 1.120 89 M CB 0.386 32.449 32.600 -0.896 0.000 1.443 89 M HN 0.093 nan 8.290 nan 0.000 0.429 90 G N 3.568 112.374 108.800 0.010 0.000 2.632 90 G HA2 -0.303 3.657 3.960 0.000 0.000 0.322 90 G HA3 -0.303 3.657 3.960 0.000 0.000 0.322 90 G C 0.823 175.821 174.900 0.164 0.000 1.326 90 G CA 0.325 45.529 45.100 0.173 0.000 0.986 90 G HN 0.688 nan 8.290 nan 0.000 0.541 91 L N -0.113 121.245 121.223 0.226 0.000 2.376 91 L HA 0.153 4.493 4.340 0.000 0.000 0.219 91 L C 2.540 179.501 176.870 0.153 0.000 1.133 91 L CA 0.977 55.913 54.840 0.160 0.000 0.816 91 L CB -0.341 41.805 42.059 0.145 0.000 0.933 91 L HN 0.474 nan 8.230 nan 0.000 0.449 92 F N 0.961 120.974 119.950 0.105 0.000 2.102 92 F HA -0.117 4.410 4.527 -0.000 0.000 0.298 92 F C 2.247 178.045 175.800 -0.004 0.000 1.105 92 F CA 1.649 59.696 58.000 0.078 0.000 1.239 92 F CB -0.605 38.449 39.000 0.090 0.000 0.991 92 F HN -0.007 nan 8.300 nan 0.000 0.474 93 G N -0.193 108.615 108.800 0.014 0.000 2.446 93 G HA2 -0.247 3.713 3.960 0.000 0.000 0.217 93 G HA3 -0.247 3.713 3.960 0.000 0.000 0.217 93 G C 1.484 176.374 174.900 -0.016 0.000 1.168 93 G CA 0.763 45.839 45.100 -0.040 0.000 0.771 93 G HN 0.340 nan 8.290 nan 0.000 0.551 94 Q N 0.737 120.570 119.800 0.056 0.000 2.050 94 Q HA -0.069 4.271 4.340 0.000 0.000 0.202 94 Q C 2.478 178.524 176.000 0.077 0.000 0.980 94 Q CA 0.996 56.886 55.803 0.146 0.000 0.840 94 Q CB -0.621 28.209 28.738 0.154 0.000 0.898 94 Q HN 0.479 nan 8.270 nan 0.000 0.424 95 N N 0.424 119.002 118.700 -0.203 0.000 2.166 95 N HA -0.133 4.607 4.740 0.000 0.000 0.186 95 N C 1.806 176.923 175.510 -0.655 0.000 1.019 95 N CA 0.980 53.733 53.050 -0.494 0.000 0.856 95 N CB -0.187 37.701 38.487 -0.999 0.000 0.993 95 N HN 0.287 nan 8.380 nan 0.000 0.426 96 M N -0.132 119.069 119.600 -0.664 0.000 2.067 96 M HA -0.211 4.269 4.480 0.000 0.000 0.260 96 M C 1.468 177.659 176.300 -0.183 0.000 1.069 96 M CA 1.669 56.731 55.300 -0.397 0.000 1.117 96 M CB -0.148 32.093 32.600 -0.598 0.000 1.334 96 M HN 0.013 nan 8.290 nan 0.000 0.407 97 Y N -1.111 119.156 120.300 -0.056 0.000 2.373 97 Y HA -0.127 4.423 4.550 0.000 0.000 0.293 97 Y C 1.704 177.538 175.900 -0.110 0.000 1.129 97 Y CA 1.136 59.200 58.100 -0.061 0.000 1.226 97 Y CB -0.607 37.783 38.460 -0.117 0.000 1.000 97 Y HN 0.297 nan 8.280 nan 0.000 0.549 98 Y N -1.259 119.071 120.300 0.049 0.000 2.561 98 Y HA -0.030 4.520 4.550 0.000 0.000 0.291 98 Y C 0.126 175.921 175.900 -0.174 0.000 1.141 98 Y CA 0.538 58.584 58.100 -0.090 0.000 1.303 98 Y CB -0.254 38.073 38.460 -0.223 0.000 1.015 98 Y HN 0.075 nan 8.280 nan 0.000 0.547 99 H N -2.790 116.376 119.070 0.159 0.000 2.538 99 H HA 0.121 4.677 4.556 0.000 0.000 0.353 99 H C 0.343 175.812 175.328 0.235 0.000 1.109 99 H CA -1.061 55.100 56.048 0.189 0.000 1.192 99 H CB 0.790 30.669 29.762 0.195 0.000 1.555 99 H HN -0.077 nan 8.280 nan 0.000 0.518 100 Y N 2.771 123.200 120.300 0.215 0.000 2.151 100 Y HA -0.087 4.463 4.550 0.000 0.000 0.284 100 Y C -0.395 175.605 175.900 0.167 0.000 1.166 100 Y CA 1.560 59.755 58.100 0.158 0.000 1.163 100 Y CB -0.130 38.403 38.460 0.122 0.000 0.974 100 Y HN 0.432 nan 8.280 nan 0.000 0.511 101 L N -0.354 120.866 121.223 -0.004 0.000 2.333 101 L HA 0.727 5.067 4.340 0.000 0.000 0.269 101 L C 0.090 176.946 176.870 -0.022 0.000 1.010 101 L CA -0.478 54.254 54.840 -0.180 0.000 0.818 101 L CB 2.141 43.996 42.059 -0.340 0.000 1.306 101 L HN 0.129 nan 8.230 nan 0.000 0.430 102 G N 1.151 109.873 108.800 -0.129 0.000 2.703 102 G HA2 0.699 4.659 3.960 0.000 0.000 0.294 102 G HA3 0.699 4.659 3.960 0.000 0.000 0.294 102 G C -1.901 172.731 174.900 -0.445 0.000 1.451 102 G CA -0.752 44.135 45.100 -0.354 0.000 0.869 102 G HN 0.671 nan 8.290 nan 0.000 0.516 103 R N -0.991 119.081 120.500 -0.714 0.000 2.740 103 R HA 0.888 5.228 4.340 0.000 0.000 0.273 103 R C -1.291 174.609 176.300 -0.666 0.000 0.998 103 R CA -0.994 54.567 56.100 -0.898 0.000 0.900 103 R CB 2.154 31.628 30.300 -1.377 0.000 1.223 103 R HN 0.754 nan 8.270 nan 0.000 0.466 104 S N 0.005 115.441 115.700 -0.441 0.000 2.556 104 S HA 0.596 5.066 4.470 0.000 0.000 0.280 104 S C -0.889 173.489 174.600 -0.370 0.000 1.141 104 S CA -0.270 57.706 58.200 -0.373 0.000 0.883 104 S CB 1.628 64.660 63.200 -0.281 0.000 1.103 104 S HN 0.950 nan 8.310 nan 0.000 0.453 105 G N 1.451 109.943 108.800 -0.513 0.000 2.557 105 G HA2 0.762 4.722 3.960 0.000 0.000 0.302 105 G HA3 0.762 4.722 3.960 0.000 0.000 0.302 105 G C -1.862 172.445 174.900 -0.988 0.000 1.311 105 G CA -0.468 44.333 45.100 -0.499 0.000 1.030 105 G HN 0.612 nan 8.290 nan 0.000 0.509 106 Y N -2.150 117.993 120.300 -0.261 0.000 2.552 106 Y HA 0.447 4.997 4.550 0.000 0.000 0.337 106 Y C -0.006 175.699 175.900 -0.325 0.000 1.094 106 Y CA -0.841 57.086 58.100 -0.289 0.000 1.028 106 Y CB 2.162 40.455 38.460 -0.278 0.000 1.321 106 Y HN 0.436 nan 8.280 nan 0.000 0.456 107 T N 2.676 117.169 114.554 -0.101 0.000 2.758 107 T HA 0.518 4.868 4.350 0.000 0.000 0.285 107 T C -0.774 173.958 174.700 0.053 0.000 0.981 107 T CA -0.553 61.509 62.100 -0.063 0.000 0.965 107 T CB 0.625 69.504 68.868 0.019 0.000 0.927 107 T HN 0.325 nan 8.240 nan 0.000 0.448 108 V N 4.446 124.341 119.914 -0.032 0.000 2.370 108 V HA 0.317 4.437 4.120 0.000 0.000 0.279 108 V C -0.431 175.661 176.094 -0.004 0.000 1.029 108 V CA -0.691 61.575 62.300 -0.057 0.000 0.870 108 V CB 0.862 32.578 31.823 -0.178 0.000 0.984 108 V HN 0.836 nan 8.190 nan 0.000 0.451 109 H N 3.801 122.794 119.070 -0.129 0.000 2.762 109 H HA 0.591 5.147 4.556 0.000 0.000 0.310 109 H C -0.863 174.340 175.328 -0.207 0.000 1.004 109 H CA -0.347 55.595 56.048 -0.176 0.000 1.267 109 H CB 1.459 31.074 29.762 -0.244 0.000 1.437 109 H HN 0.420 nan 8.280 nan 0.000 0.498 110 V N 5.851 125.493 119.914 -0.452 0.000 2.465 110 V HA 0.261 4.381 4.120 0.000 0.000 0.279 110 V C -0.175 175.621 176.094 -0.498 0.000 1.045 110 V CA -0.459 61.591 62.300 -0.417 0.000 0.938 110 V CB 1.334 32.968 31.823 -0.314 0.000 0.986 110 V HN 0.781 nan 8.190 nan 0.000 0.467 111 Q N 3.187 122.761 119.800 -0.377 0.000 2.331 111 Q HA 0.657 4.997 4.340 0.000 0.000 0.267 111 Q C -0.845 175.043 176.000 -0.186 0.000 1.006 111 Q CA -0.278 55.350 55.803 -0.292 0.000 0.818 111 Q CB 2.174 30.780 28.738 -0.221 0.000 1.276 111 Q HN 0.772 nan 8.270 nan 0.000 0.450 112 C N 4.590 123.812 119.300 -0.131 0.000 3.140 112 C HA 0.377 4.837 4.460 0.000 0.000 0.374 112 C C -1.307 173.666 174.990 -0.030 0.000 1.055 112 C CA -0.677 58.308 59.018 -0.054 0.000 1.315 112 C CB -0.277 27.461 27.740 -0.003 0.000 1.732 112 C HN 1.022 nan 8.230 nan 0.000 0.532 113 N N 3.918 122.584 118.700 -0.056 0.000 2.485 113 N HA 0.859 5.599 4.740 0.000 0.000 0.280 113 N C -0.029 175.395 175.510 -0.144 0.000 1.205 113 N CA 0.132 53.137 53.050 -0.076 0.000 0.959 113 N CB 2.372 40.814 38.487 -0.075 0.000 1.206 113 N HN 0.772 nan 8.380 nan 0.000 0.545 114 A N 0.287 122.988 122.820 -0.199 0.000 2.493 114 A HA 0.623 4.944 4.320 0.000 0.000 0.165 114 A C -0.759 176.614 177.584 -0.351 0.000 1.265 114 A CA 0.395 52.161 52.037 -0.451 0.000 2.312 114 A CB -0.064 18.627 19.000 -0.515 0.000 2.748 114 A HN 1.075 nan 8.150 nan 0.000 1.115 115 S N -1.363 114.211 115.700 -0.210 0.000 2.615 115 S HA 0.485 4.955 4.470 0.000 0.000 0.269 115 S C -0.304 174.404 174.600 0.179 0.000 1.161 115 S CA 0.035 58.281 58.200 0.077 0.000 0.817 115 S CB 1.155 64.509 63.200 0.257 0.000 1.131 115 S HN 0.493 nan 8.310 nan 0.000 0.467 116 K N -0.355 120.155 120.400 0.183 0.000 2.515 116 K HA 0.133 4.453 4.320 0.000 0.000 0.196 116 K C 0.017 176.535 176.600 -0.136 0.000 1.038 116 K CA 1.171 57.463 56.287 0.009 0.000 0.967 116 K CB -0.416 32.033 32.500 -0.085 0.000 0.780 116 K HN 0.568 nan 8.250 nan 0.000 0.483 117 F N -0.931 119.139 119.950 0.200 0.000 2.678 117 F HA 0.157 4.684 4.527 0.000 0.000 0.305 117 F C 0.477 176.447 175.800 0.282 0.000 1.090 117 F CA -0.414 57.719 58.000 0.222 0.000 1.272 117 F CB 0.127 39.288 39.000 0.268 0.000 1.060 117 F HN -0.075 nan 8.300 nan 0.000 0.576 118 H N 0.490 119.731 119.070 0.284 0.000 2.495 118 H HA 0.543 5.099 4.556 0.000 0.000 0.350 118 H C -0.005 175.378 175.328 0.090 0.000 1.202 118 H CA -0.587 55.569 56.048 0.182 0.000 1.322 118 H CB 0.815 30.560 29.762 -0.027 0.000 1.544 118 H HN 0.119 nan 8.280 nan 0.000 0.565 119 Q N 0.084 119.989 119.800 0.175 0.000 2.511 119 Q HA 0.693 5.033 4.340 0.000 0.000 0.289 119 Q C -1.032 175.018 176.000 0.083 0.000 1.021 119 Q CA -1.268 54.603 55.803 0.114 0.000 0.785 119 Q CB 3.039 31.831 28.738 0.090 0.000 1.472 119 Q HN 0.910 nan 8.270 nan 0.000 0.411 120 G N -0.648 108.241 108.800 0.150 0.000 2.337 120 G HA2 0.498 4.458 3.960 0.000 0.000 0.310 120 G HA3 0.498 4.458 3.960 0.000 0.000 0.310 120 G C -1.936 173.211 174.900 0.412 0.000 1.534 120 G CA -0.304 44.962 45.100 0.277 0.000 0.982 120 G HN 1.091 nan 8.290 nan 0.000 0.672 121 A N 0.460 123.558 122.820 0.463 0.000 2.429 121 A HA 0.783 5.103 4.320 0.000 0.000 0.289 121 A C -0.704 176.982 177.584 0.172 0.000 1.043 121 A CA -0.524 51.686 52.037 0.288 0.000 0.722 121 A CB 1.123 20.239 19.000 0.193 0.000 1.243 121 A HN 1.177 nan 8.150 nan 0.000 0.415 122 L N 2.541 123.771 121.223 0.011 0.000 2.272 122 L HA 0.588 4.928 4.340 0.000 0.000 0.289 122 L C 0.960 177.777 176.870 -0.088 0.000 1.032 122 L CA -0.633 54.127 54.840 -0.133 0.000 0.810 122 L CB 1.808 43.677 42.059 -0.316 0.000 1.205 122 L HN 0.839 nan 8.230 nan 0.000 0.422 123 G N 3.011 111.768 108.800 -0.070 0.000 2.355 123 G HA2 0.446 4.406 3.960 0.000 0.000 0.276 123 G HA3 0.446 4.406 3.960 0.000 0.000 0.276 123 G C -0.458 174.127 174.900 -0.525 0.000 1.198 123 G CA -0.237 44.658 45.100 -0.341 0.000 0.876 123 G HN 0.335 nan 8.290 nan 0.000 0.478 124 V N 3.604 123.120 119.914 -0.662 0.000 2.313 124 V HA 0.405 4.525 4.120 0.000 0.000 0.278 124 V C -0.790 175.003 176.094 -0.500 0.000 1.017 124 V CA -0.559 61.507 62.300 -0.390 0.000 0.823 124 V CB 0.174 31.858 31.823 -0.231 0.000 1.010 124 V HN 0.551 nan 8.190 nan 0.000 0.443 125 F N 2.760 122.723 119.950 0.020 0.000 2.458 125 F HA 0.784 5.311 4.527 -0.000 0.000 0.336 125 F C 0.492 176.310 175.800 0.029 0.000 1.114 125 F CA -0.759 57.264 58.000 0.038 0.000 0.987 125 F CB 1.815 40.815 39.000 0.001 0.000 1.130 125 F HN 0.472 nan 8.300 nan 0.000 0.458 126 A N 3.036 125.970 122.820 0.191 0.000 2.258 126 A HA 0.738 5.058 4.320 0.000 0.000 0.316 126 A C -1.081 176.664 177.584 0.269 0.000 1.279 126 A CA -0.621 51.489 52.037 0.122 0.000 0.876 126 A CB 0.554 19.440 19.000 -0.190 0.000 1.170 126 A HN 0.569 nan 8.150 nan 0.000 0.520 127 V N 5.592 125.603 119.914 0.163 0.000 2.357 127 V HA 0.371 4.491 4.120 0.000 0.000 0.284 127 V C -2.338 173.666 176.094 -0.150 0.000 1.018 127 V CA -1.788 60.315 62.300 -0.329 0.000 0.841 127 V CB 1.551 32.966 31.823 -0.681 0.000 0.991 127 V HN 0.786 nan 8.190 nan 0.000 0.437 128 P HA 0.151 nan 4.420 nan 0.000 0.271 128 P C -0.033 177.065 177.300 -0.338 0.000 1.216 128 P CA 0.250 62.970 63.100 -0.634 0.000 0.771 128 P CB 0.382 31.723 31.700 -0.598 0.000 0.864 129 E N 0.678 120.717 120.200 -0.269 0.000 2.230 129 E HA -0.243 4.107 4.350 0.000 0.000 0.206 129 E C -0.080 176.437 176.600 -0.138 0.000 1.309 129 E CA 0.616 56.940 56.400 -0.127 0.000 0.697 129 E CB -1.813 27.834 29.700 -0.087 0.000 1.146 129 E HN 0.632 nan 8.360 nan 0.000 0.363 130 M N 1.125 120.633 119.600 -0.153 0.000 3.445 130 M HA 0.027 4.507 4.480 0.000 0.000 0.224 130 M C -0.220 175.935 176.300 -0.242 0.000 1.551 130 M CA 0.033 55.211 55.300 -0.204 0.000 1.671 130 M CB -0.193 32.300 32.600 -0.178 0.000 1.159 130 M HN 0.228 nan 8.290 nan 0.000 0.547 131 C N 3.811 122.991 119.300 -0.200 0.000 2.648 131 C HA 0.230 4.690 4.460 0.000 0.000 0.415 131 C C 0.471 175.236 174.990 -0.376 0.000 1.366 131 C CA -0.569 58.316 59.018 -0.221 0.000 1.756 131 C CB -1.114 26.552 27.740 -0.123 0.000 2.549 131 C HN 0.649 nan 8.230 nan 0.000 0.597 132 L N 3.418 124.248 121.223 -0.655 0.000 2.331 132 L HA 0.616 4.956 4.340 0.000 0.000 0.275 132 L C 0.683 177.231 176.870 -0.537 0.000 1.022 132 L CA -0.388 53.918 54.840 -0.890 0.000 0.812 132 L CB 0.987 41.946 42.059 -1.834 0.000 1.257 132 L HN 0.743 nan 8.230 nan 0.000 0.435 133 A N 1.267 123.891 122.820 -0.326 0.000 2.407 133 A HA 0.558 4.878 4.320 0.000 0.000 0.248 133 A C 0.461 178.126 177.584 0.135 0.000 1.082 133 A CA 0.197 52.186 52.037 -0.081 0.000 0.785 133 A CB 0.369 19.306 19.000 -0.105 0.000 1.020 133 A HN 0.809 nan 8.150 nan 0.000 0.489 134 G N -0.032 108.892 108.800 0.207 0.000 2.588 134 G HA2 0.403 4.363 3.960 0.000 0.000 0.281 134 G HA3 0.403 4.363 3.960 0.000 0.000 0.281 134 G C 0.172 175.250 174.900 0.296 0.000 1.236 134 G CA 0.305 45.565 45.100 0.266 0.000 0.969 134 G HN 0.784 nan 8.290 nan 0.000 0.504 135 D N -1.941 118.593 120.400 0.222 0.000 2.328 135 D HA 0.073 4.713 4.640 0.000 0.000 0.221 135 D C 0.797 177.189 176.300 0.153 0.000 1.072 135 D CA -0.107 53.995 54.000 0.170 0.000 0.850 135 D CB 0.322 41.142 40.800 0.034 0.000 0.922 135 D HN 0.185 nan 8.370 nan 0.000 0.516 136 S N -0.421 115.406 115.700 0.212 0.000 2.475 136 S HA 0.345 4.815 4.470 0.000 0.000 0.298 136 S C 0.068 174.789 174.600 0.202 0.000 1.119 136 S CA -0.795 57.505 58.200 0.166 0.000 1.085 136 S CB 0.798 64.080 63.200 0.137 0.000 1.028 136 S HN 0.145 nan 8.310 nan 0.000 0.489 137 N N 1.770 120.569 118.700 0.165 0.000 2.238 137 N HA 0.083 4.823 4.740 0.000 0.000 0.222 137 N C 0.651 176.205 175.510 0.074 0.000 1.133 137 N CA 0.301 53.435 53.050 0.139 0.000 0.854 137 N CB 0.504 39.090 38.487 0.166 0.000 1.041 137 N HN 0.767 nan 8.380 nan 0.000 0.510 138 T N -3.943 110.644 114.554 0.056 0.000 2.959 138 T HA 0.131 4.481 4.350 0.000 0.000 0.254 138 T C 0.484 175.181 174.700 -0.005 0.000 1.003 138 T CA 0.084 62.197 62.100 0.022 0.000 0.950 138 T CB 0.581 69.457 68.868 0.013 0.000 1.090 138 T HN -0.197 nan 8.240 nan 0.000 0.503 139 T N 2.668 117.220 114.554 -0.002 0.000 2.916 139 T HA 0.609 4.959 4.350 0.000 0.000 0.298 139 T C -0.450 174.253 174.700 0.005 0.000 1.031 139 T CA -0.770 61.296 62.100 -0.057 0.000 0.993 139 T CB 1.961 70.700 68.868 -0.214 0.000 1.045 139 T HN 0.418 nan 8.240 nan 0.000 0.454 140 T N -0.224 114.331 114.554 0.002 0.000 2.927 140 T HA 0.587 4.937 4.350 0.000 0.000 0.281 140 T C 0.741 175.482 174.700 0.068 0.000 0.998 140 T CA -1.048 61.076 62.100 0.041 0.000 1.019 140 T CB 0.458 69.338 68.868 0.020 0.000 1.061 140 T HN 0.790 nan 8.240 nan 0.000 0.518 141 M N 0.288 119.943 119.600 0.093 0.000 2.461 141 M HA -0.223 4.257 4.480 0.000 0.000 0.203 141 M C 0.559 176.953 176.300 0.157 0.000 0.428 141 M CA 0.716 56.079 55.300 0.104 0.000 0.509 141 M CB -1.996 30.645 32.600 0.068 0.000 1.851 141 M HN 0.928 nan 8.290 nan 0.000 0.834 142 H N -0.965 118.119 119.070 0.024 0.000 2.586 142 H HA 0.145 4.701 4.556 -0.000 0.000 0.273 142 H C 0.188 175.501 175.328 -0.027 0.000 0.997 142 H CA 0.214 56.265 56.048 0.005 0.000 1.177 142 H CB 0.642 30.410 29.762 0.010 0.000 1.471 142 H HN 0.346 nan 8.280 nan 0.000 0.538 143 T N 1.801 116.316 114.554 -0.065 0.000 2.908 143 T HA -0.040 4.310 4.350 0.000 0.000 0.301 143 T C 0.564 175.116 174.700 -0.248 0.000 1.019 143 T CA 0.154 62.098 62.100 -0.259 0.000 1.152 143 T CB 0.788 69.344 68.868 -0.519 0.000 0.966 143 T HN 0.364 nan 8.240 nan 0.000 0.540 144 S N 3.216 118.760 115.700 -0.260 0.000 2.603 144 S HA 0.148 4.618 4.470 0.000 0.000 0.268 144 S C 1.050 175.607 174.600 -0.072 0.000 1.317 144 S CA -0.817 57.296 58.200 -0.145 0.000 1.012 144 S CB 0.282 63.407 63.200 -0.126 0.000 0.926 144 S HN 0.692 nan 8.310 nan 0.000 0.539 145 Y N 1.994 122.244 120.300 -0.084 0.000 2.151 145 Y HA -0.236 4.314 4.550 -0.000 0.000 0.284 145 Y C 2.413 178.297 175.900 -0.027 0.000 1.166 145 Y CA 2.376 60.457 58.100 -0.033 0.000 1.163 145 Y CB -0.535 37.926 38.460 0.003 0.000 0.974 145 Y HN 0.735 nan 8.280 nan 0.000 0.511 146 Q N 0.300 120.184 119.800 0.140 0.000 2.084 146 Q HA -0.174 4.166 4.340 0.000 0.000 0.202 146 Q C 1.855 177.821 176.000 -0.058 0.000 0.978 146 Q CA 1.891 57.728 55.803 0.058 0.000 0.844 146 Q CB -0.376 28.398 28.738 0.059 0.000 0.898 146 Q HN 0.461 nan 8.270 nan 0.000 0.426 147 N N -0.396 118.236 118.700 -0.113 0.000 2.409 147 N HA 0.022 4.762 4.740 0.000 0.000 0.179 147 N C 1.228 176.607 175.510 -0.219 0.000 1.032 147 N CA 1.032 53.988 53.050 -0.157 0.000 0.898 147 N CB -0.067 38.293 38.487 -0.212 0.000 0.971 147 N HN 0.272 nan 8.380 nan 0.000 0.441 148 A N 0.424 123.054 122.820 -0.315 0.000 2.067 148 A HA 0.044 4.364 4.320 0.000 0.000 0.217 148 A C 0.663 178.289 177.584 0.070 0.000 1.156 148 A CA 0.621 52.506 52.037 -0.253 0.000 0.683 148 A CB 0.046 18.906 19.000 -0.234 0.000 0.808 148 A HN 0.120 nan 8.150 nan 0.000 0.455 149 N N 0.364 119.010 118.700 -0.090 0.000 2.800 149 N HA 0.246 4.986 4.740 0.000 0.000 0.240 149 N C -2.508 172.996 175.510 -0.011 0.000 1.096 149 N CA -1.097 51.915 53.050 -0.064 0.000 0.877 149 N CB 1.371 39.667 38.487 -0.319 0.000 1.138 149 N HN 0.160 nan 8.380 nan 0.000 0.509 150 P HA 0.080 nan 4.420 nan 0.000 0.245 150 P C 1.011 178.308 177.300 -0.004 0.000 1.206 150 P CA 0.553 63.623 63.100 -0.049 0.000 0.781 150 P CB 0.575 32.149 31.700 -0.210 0.000 0.994 151 G N 2.256 111.089 108.800 0.054 0.000 2.552 151 G HA2 -0.337 3.623 3.960 0.000 0.000 0.265 151 G HA3 -0.337 3.623 3.960 0.000 0.000 0.265 151 G C 0.981 175.964 174.900 0.139 0.000 1.234 151 G CA 0.543 45.702 45.100 0.098 0.000 0.944 151 G HN 0.389 nan 8.290 nan 0.000 0.568 152 E N 0.958 121.241 120.200 0.137 0.000 2.268 152 E HA -0.081 4.269 4.350 0.000 0.000 0.195 152 E C 2.135 178.904 176.600 0.282 0.000 0.995 152 E CA 1.538 58.052 56.400 0.190 0.000 0.836 152 E CB -0.268 29.492 29.700 0.101 0.000 0.763 152 E HN 0.799 nan 8.360 nan 0.000 0.491 153 K N 0.974 121.456 120.400 0.136 0.000 2.365 153 K HA 0.078 4.398 4.320 0.000 0.000 0.199 153 K C 1.145 177.682 176.600 -0.105 0.000 1.045 153 K CA 0.598 56.932 56.287 0.079 0.000 0.962 153 K CB -0.316 32.176 32.500 -0.013 0.000 0.759 153 K HN 0.197 nan 8.250 nan 0.000 0.469 154 G N 0.277 108.892 108.800 -0.309 0.000 2.692 154 G HA2 -0.101 3.859 3.960 0.000 0.000 0.248 154 G HA3 -0.101 3.859 3.960 0.000 0.000 0.248 154 G C 0.039 174.250 174.900 -1.148 0.000 1.340 154 G CA -0.505 43.933 45.100 -1.103 0.000 0.896 154 G HN 0.698 nan 8.290 nan 0.000 0.570 155 G N -2.198 105.494 108.800 -1.845 0.000 3.022 155 G HA2 1.074 5.034 3.960 0.000 0.000 0.284 155 G HA3 1.074 5.034 3.960 0.000 0.000 0.284 155 G C -0.205 173.959 174.900 -1.227 0.000 1.375 155 G CA 0.971 45.109 45.100 -1.604 0.000 0.902 155 G HN 2.082 nan 8.290 nan 0.000 0.538 156 T N -2.389 111.817 114.554 -0.581 0.000 2.906 156 T HA 0.721 5.072 4.350 0.000 0.000 0.295 156 T C -0.947 173.705 174.700 -0.080 0.000 1.075 156 T CA -0.672 61.243 62.100 -0.308 0.000 1.005 156 T CB 1.731 70.440 68.868 -0.265 0.000 1.136 156 T HN 0.214 nan 8.240 nan 0.000 0.498 157 F N 0.693 120.641 119.950 -0.004 0.000 2.370 157 F HA 0.661 5.188 4.527 -0.000 0.000 0.319 157 F C 1.283 177.063 175.800 -0.032 0.000 1.129 157 F CA -0.257 57.754 58.000 0.018 0.000 1.109 157 F CB 1.837 40.822 39.000 -0.025 0.000 1.262 157 F HN 0.784 nan 8.300 nan 0.000 0.534 158 T N -0.525 114.155 114.554 0.209 0.000 2.916 158 T HA 0.504 4.854 4.350 0.000 0.000 0.292 158 T C 0.712 175.499 174.700 0.145 0.000 1.055 158 T CA -0.265 61.910 62.100 0.125 0.000 1.009 158 T CB 1.482 70.408 68.868 0.096 0.000 1.118 158 T HN 0.690 nan 8.240 nan 0.000 0.497 159 G N 1.205 110.079 108.800 0.123 0.000 2.880 159 G HA2 0.283 4.243 3.960 0.000 0.000 0.209 159 G HA3 0.283 4.243 3.960 0.000 0.000 0.209 159 G C 0.217 175.231 174.900 0.190 0.000 1.157 159 G CA 0.113 45.309 45.100 0.161 0.000 0.779 159 G HN 0.708 nan 8.290 nan 0.000 0.539 160 T N 0.356 115.004 114.554 0.157 0.000 2.928 160 T HA 0.358 4.708 4.350 0.000 0.000 0.296 160 T C -1.496 173.315 174.700 0.186 0.000 1.000 160 T CA -0.598 61.600 62.100 0.164 0.000 0.989 160 T CB 2.019 70.946 68.868 0.099 0.000 1.005 160 T HN 0.043 nan 8.240 nan 0.000 0.442 161 F N 3.514 123.500 119.950 0.060 0.000 2.472 161 F HA 0.422 4.949 4.527 0.000 0.000 0.364 161 F C 0.255 176.076 175.800 0.035 0.000 1.090 161 F CA -0.201 57.820 58.000 0.036 0.000 1.188 161 F CB 0.489 39.505 39.000 0.027 0.000 1.105 161 F HN 0.393 nan 8.300 nan 0.000 0.536 162 T N 8.266 122.440 114.554 -0.633 0.000 2.977 162 T HA 0.300 4.650 4.350 0.000 0.000 0.346 162 T C -2.580 171.681 174.700 -0.732 0.000 1.140 162 T CA -1.267 60.523 62.100 -0.516 0.000 1.040 162 T CB 0.755 69.481 68.868 -0.238 0.000 1.046 162 T HN 0.312 nan 8.240 nan 0.000 0.494 163 P HA 0.160 nan 4.420 nan 0.000 0.268 163 P C -0.338 176.826 177.300 -0.226 0.000 1.205 163 P CA -0.335 62.475 63.100 -0.483 0.000 0.771 163 P CB 0.527 32.124 31.700 -0.172 0.000 0.858 164 D N 1.758 122.079 120.400 -0.132 0.000 2.339 164 D HA 0.034 4.674 4.640 0.000 0.000 0.256 164 D C 0.287 176.568 176.300 -0.032 0.000 1.214 164 D CA 0.148 54.108 54.000 -0.066 0.000 0.877 164 D CB -0.226 40.557 40.800 -0.029 0.000 1.111 164 D HN 0.160 nan 8.370 nan 0.000 0.478 165 N N 2.544 121.225 118.700 -0.032 0.000 2.280 165 N HA -0.019 4.721 4.740 0.000 0.000 0.192 165 N C -0.191 175.316 175.510 -0.004 0.000 1.109 165 N CA -0.250 52.792 53.050 -0.012 0.000 0.855 165 N CB 0.099 38.578 38.487 -0.015 0.000 0.974 165 N HN 0.254 nan 8.380 nan 0.000 0.482 166 N N 1.728 120.425 118.700 -0.004 0.000 2.466 166 N HA 0.021 4.761 4.740 0.000 0.000 0.263 166 N C 0.293 175.810 175.510 0.012 0.000 1.178 166 N CA 0.344 53.395 53.050 0.002 0.000 0.983 166 N CB 0.412 38.898 38.487 -0.002 0.000 1.331 166 N HN 0.246 nan 8.380 nan 0.000 0.500 167 Q N 0.867 120.675 119.800 0.013 0.000 2.472 167 Q HA -0.016 4.324 4.340 0.000 0.000 0.208 167 Q C 0.971 176.983 176.000 0.020 0.000 0.958 167 Q CA 0.853 56.668 55.803 0.019 0.000 0.932 167 Q CB 0.410 29.156 28.738 0.013 0.000 1.007 167 Q HN 0.573 nan 8.270 nan 0.000 0.508 168 T N 0.189 114.752 114.554 0.014 0.000 2.698 168 T HA -0.062 4.288 4.350 0.000 0.000 0.260 168 T C 0.916 175.626 174.700 0.017 0.000 1.044 168 T CA 1.209 63.317 62.100 0.013 0.000 1.149 168 T CB 0.064 68.937 68.868 0.007 0.000 0.864 168 T HN 0.243 nan 8.240 nan 0.000 0.419 169 S N 1.975 117.683 115.700 0.014 0.000 2.399 169 S HA 0.469 4.939 4.470 0.000 0.000 0.215 169 S C -3.137 171.470 174.600 0.012 0.000 1.456 169 S CA -1.618 56.590 58.200 0.013 0.000 1.199 169 S CB 1.127 64.330 63.200 0.004 0.000 1.063 169 S HN 0.074 nan 8.310 nan 0.000 0.476 170 P HA 0.193 nan 4.420 nan 0.000 0.265 170 P C 0.948 178.245 177.300 -0.005 0.000 1.193 170 P CA -0.150 62.969 63.100 0.031 0.000 0.765 170 P CB 0.598 32.354 31.700 0.093 0.000 0.823 171 A N 4.124 126.935 122.820 -0.016 0.000 2.019 171 A HA -0.174 4.146 4.320 0.000 0.000 0.219 171 A C 1.030 178.570 177.584 -0.073 0.000 1.164 171 A CA 0.709 52.723 52.037 -0.038 0.000 0.644 171 A CB -0.901 18.079 19.000 -0.034 0.000 0.805 171 A HN 0.626 nan 8.150 nan 0.000 0.449 172 R N -1.160 119.288 120.500 -0.085 0.000 3.416 172 R HA -0.202 4.138 4.340 0.000 0.000 0.263 172 R C -0.088 176.105 176.300 -0.178 0.000 1.053 172 R CA 1.155 57.153 56.100 -0.171 0.000 0.705 172 R CB -1.783 28.335 30.300 -0.303 0.000 1.124 172 R HN 0.908 nan 8.270 nan 0.000 0.444 173 R N -1.117 119.314 120.500 -0.115 0.000 2.919 173 R HA 0.524 4.864 4.340 0.000 0.000 0.260 173 R C -0.474 175.794 176.300 -0.053 0.000 1.067 173 R CA -1.013 54.996 56.100 -0.153 0.000 1.003 173 R CB 0.644 30.896 30.300 -0.080 0.000 1.192 173 R HN -0.162 nan 8.270 nan 0.000 0.488 174 F N 0.033 119.985 119.950 0.003 0.000 2.506 174 F HA 0.180 4.707 4.527 0.000 0.000 0.351 174 F C 0.679 176.483 175.800 0.006 0.000 1.136 174 F CA -0.993 56.989 58.000 -0.031 0.000 1.298 174 F CB 0.746 39.665 39.000 -0.134 0.000 1.145 174 F HN 0.467 nan 8.300 nan 0.000 0.593 175 C N 6.285 125.737 119.300 0.252 0.000 2.816 175 C HA 0.472 4.932 4.460 0.000 0.000 0.255 175 C C -2.554 172.531 174.990 0.158 0.000 1.141 175 C CA -1.980 57.158 59.018 0.200 0.000 1.554 175 C CB -0.936 26.947 27.740 0.239 0.000 1.778 175 C HN 0.438 nan 8.230 nan 0.000 0.429 176 P HA 0.190 nan 4.420 nan 0.000 0.280 176 P C -0.204 177.167 177.300 0.119 0.000 1.386 176 P CA 0.209 63.258 63.100 -0.085 0.000 0.899 176 P CB 0.818 32.236 31.700 -0.469 0.000 1.098 177 V N 4.631 124.594 119.914 0.081 0.000 2.470 177 V HA -0.040 4.080 4.120 0.000 0.000 0.276 177 V C 1.646 177.756 176.094 0.026 0.000 1.040 177 V CA 0.226 62.556 62.300 0.049 0.000 1.008 177 V CB 0.354 32.108 31.823 -0.115 0.000 0.990 177 V HN 0.553 nan 8.190 nan 0.000 0.477 178 D N 4.968 125.424 120.400 0.093 0.000 2.126 178 D HA -0.325 4.315 4.640 0.000 0.000 0.190 178 D C 1.595 177.807 176.300 -0.146 0.000 1.001 178 D CA 2.381 56.327 54.000 -0.090 0.000 0.841 178 D CB -0.640 40.140 40.800 -0.034 0.000 0.949 178 D HN 0.776 nan 8.370 nan 0.000 0.446 179 Y N -0.304 119.957 120.300 -0.065 0.000 2.616 179 Y HA 0.301 4.851 4.550 -0.000 0.000 0.296 179 Y C 1.440 177.299 175.900 -0.068 0.000 1.154 179 Y CA 0.074 58.133 58.100 -0.067 0.000 1.325 179 Y CB -0.413 38.030 38.460 -0.029 0.000 1.007 179 Y HN -0.005 nan 8.280 nan 0.000 0.542 180 L N 1.143 122.031 121.223 -0.558 0.000 2.872 180 L HA 0.214 4.554 4.340 0.000 0.000 0.245 180 L C 0.553 177.287 176.870 -0.225 0.000 1.211 180 L CA -0.463 54.140 54.840 -0.394 0.000 1.013 180 L CB 0.175 41.935 42.059 -0.498 0.000 1.326 180 L HN 0.273 nan 8.230 nan 0.000 0.525 181 L N 1.900 122.997 121.223 -0.210 0.000 3.976 181 L HA -0.284 4.056 4.340 0.000 0.000 0.418 181 L C 1.168 178.064 176.870 0.043 0.000 1.177 181 L CA 1.025 55.764 54.840 -0.167 0.000 0.968 181 L CB -1.570 40.383 42.059 -0.177 0.000 1.933 181 L HN 0.608 nan 8.230 nan 0.000 0.976 182 G N -0.045 108.808 108.800 0.088 0.000 2.180 182 G HA2 -0.410 3.550 3.960 0.000 0.000 0.263 182 G HA3 -0.410 3.550 3.960 0.000 0.000 0.263 182 G C 0.559 175.352 174.900 -0.179 0.000 0.989 182 G CA 1.050 46.147 45.100 -0.004 0.000 0.692 182 G HN 1.451 nan 8.290 nan 0.000 0.526 183 N N -1.725 116.879 118.700 -0.160 0.000 2.142 183 N HA 0.422 5.162 4.740 0.000 0.000 0.233 183 N C 1.233 176.658 175.510 -0.142 0.000 1.335 183 N CA 0.759 53.707 53.050 -0.170 0.000 0.837 183 N CB -0.032 38.359 38.487 -0.159 0.000 1.238 183 N HN 1.488 nan 8.380 nan 0.000 0.501 184 G N -0.150 108.555 108.800 -0.159 0.000 2.141 184 G HA2 -0.225 3.735 3.960 0.000 0.000 0.242 184 G HA3 -0.225 3.735 3.960 0.000 0.000 0.242 184 G C -0.068 174.765 174.900 -0.111 0.000 0.982 184 G CA 0.466 45.479 45.100 -0.146 0.000 0.662 184 G HN 0.991 nan 8.290 nan 0.000 0.527 185 T N -1.655 112.835 114.554 -0.106 0.000 2.907 185 T HA 0.735 5.085 4.350 0.000 0.000 0.292 185 T C 0.149 174.800 174.700 -0.081 0.000 1.043 185 T CA -1.002 61.053 62.100 -0.075 0.000 1.003 185 T CB 2.207 71.045 68.868 -0.050 0.000 1.084 185 T HN 0.548 nan 8.240 nan 0.000 0.483 186 L N 3.179 124.373 121.223 -0.049 0.000 2.410 186 L HA 0.230 4.570 4.340 0.000 0.000 0.273 186 L C 1.806 178.642 176.870 -0.058 0.000 1.152 186 L CA -0.676 54.149 54.840 -0.024 0.000 0.855 186 L CB 0.734 42.806 42.059 0.022 0.000 1.129 186 L HN 0.730 nan 8.230 nan 0.000 0.463 187 L N 3.753 124.934 121.223 -0.070 0.000 2.081 187 L HA -0.134 4.206 4.340 0.000 0.000 0.212 187 L C 2.180 179.001 176.870 -0.082 0.000 1.080 187 L CA 2.200 56.950 54.840 -0.151 0.000 0.754 187 L CB -0.456 41.524 42.059 -0.131 0.000 0.893 187 L HN 0.810 nan 8.230 nan 0.000 0.433 188 G N -0.754 108.079 108.800 0.055 0.000 2.499 188 G HA2 -0.291 3.669 3.960 0.000 0.000 0.221 188 G HA3 -0.291 3.669 3.960 0.000 0.000 0.221 188 G C 1.242 176.276 174.900 0.223 0.000 1.109 188 G CA 0.941 46.150 45.100 0.183 0.000 0.749 188 G HN 0.510 nan 8.290 nan 0.000 0.568 189 N N 0.440 119.175 118.700 0.059 0.000 2.280 189 N HA 0.155 4.895 4.740 0.000 0.000 0.192 189 N C 2.101 177.547 175.510 -0.106 0.000 1.109 189 N CA 0.583 53.646 53.050 0.022 0.000 0.855 189 N CB 0.242 38.703 38.487 -0.043 0.000 0.974 189 N HN 0.278 nan 8.380 nan 0.000 0.482 190 A N 0.127 122.774 122.820 -0.288 0.000 2.125 190 A HA -0.061 4.259 4.320 0.000 0.000 0.219 190 A C 1.368 178.719 177.584 -0.388 0.000 1.156 190 A CA 0.672 52.397 52.037 -0.522 0.000 0.671 190 A CB -0.847 17.360 19.000 -1.323 0.000 0.794 190 A HN 0.180 nan 8.150 nan 0.000 0.459 191 F N -0.154 119.742 119.950 -0.089 0.000 2.546 191 F HA -0.097 4.430 4.527 -0.000 0.000 0.298 191 F C 2.181 177.986 175.800 0.008 0.000 1.120 191 F CA 1.115 59.015 58.000 -0.166 0.000 1.456 191 F CB -0.435 38.437 39.000 -0.214 0.000 1.088 191 F HN 0.192 nan 8.300 nan 0.000 0.572 192 V N -3.242 116.682 119.914 0.017 0.000 3.141 192 V HA -0.056 4.064 4.120 0.000 0.000 0.265 192 V C 0.717 176.799 176.094 -0.020 0.000 1.126 192 V CA 0.414 62.696 62.300 -0.031 0.000 1.141 192 V CB -1.220 30.486 31.823 -0.195 0.000 0.743 192 V HN -0.062 nan 8.190 nan 0.000 0.492 193 F N 1.709 121.795 119.950 0.226 0.000 2.371 193 F HA 0.606 5.133 4.527 -0.000 0.000 0.329 193 F C -1.991 173.998 175.800 0.316 0.000 1.107 193 F CA -3.273 54.882 58.000 0.258 0.000 1.137 193 F CB -0.147 38.987 39.000 0.224 0.000 1.214 193 F HN -0.055 nan 8.300 nan 0.000 0.536 194 P HA 0.037 nan 4.420 nan 0.000 0.261 194 P C -0.790 176.622 177.300 0.187 0.000 1.183 194 P CA 0.775 63.937 63.100 0.103 0.000 0.761 194 P CB 0.064 31.668 31.700 -0.161 0.000 0.785 195 H N 0.868 119.947 119.070 0.015 0.000 2.981 195 H HA 0.522 5.078 4.556 0.000 0.000 0.327 195 H C -1.388 173.876 175.328 -0.107 0.000 1.342 195 H CA -0.872 55.119 56.048 -0.094 0.000 1.123 195 H CB 1.229 30.898 29.762 -0.155 0.000 1.851 195 H HN 0.372 nan 8.280 nan 0.000 0.531 196 Q N 0.482 120.197 119.800 -0.142 0.000 2.544 196 Q HA 0.583 4.923 4.340 0.000 0.000 0.291 196 Q C -0.818 175.151 176.000 -0.052 0.000 1.068 196 Q CA -1.081 54.665 55.803 -0.094 0.000 0.785 196 Q CB 3.533 32.203 28.738 -0.113 0.000 1.481 196 Q HN 0.520 nan 8.270 nan 0.000 0.430 197 I N 1.591 122.167 120.570 0.009 0.000 2.433 197 I HA 0.376 4.546 4.170 0.000 0.000 0.292 197 I C -0.547 175.564 176.117 -0.011 0.000 1.001 197 I CA -0.634 60.669 61.300 0.006 0.000 1.119 197 I CB 1.637 39.700 38.000 0.105 0.000 1.289 197 I HN 0.407 nan 8.210 nan 0.000 0.438 198 I N 5.614 126.165 120.570 -0.032 0.000 2.269 198 I HA 0.150 4.320 4.170 0.000 0.000 0.293 198 I C -0.105 176.050 176.117 0.064 0.000 1.106 198 I CA -0.144 61.152 61.300 -0.008 0.000 1.248 198 I CB 0.179 38.152 38.000 -0.046 0.000 1.444 198 I HN 0.495 nan 8.210 nan 0.000 0.497 199 N N 6.574 125.317 118.700 0.071 0.000 2.457 199 N HA 0.283 5.023 4.740 0.000 0.000 0.250 199 N C 0.755 176.322 175.510 0.096 0.000 0.982 199 N CA -0.339 52.774 53.050 0.105 0.000 0.941 199 N CB 1.203 39.739 38.487 0.081 0.000 1.120 199 N HN 0.497 nan 8.380 nan 0.000 0.505 200 L N 3.080 124.382 121.223 0.132 0.000 2.129 200 L HA -0.219 4.121 4.340 0.000 0.000 0.212 200 L C 2.317 179.222 176.870 0.058 0.000 1.087 200 L CA 1.228 56.126 54.840 0.097 0.000 0.757 200 L CB -0.306 41.821 42.059 0.113 0.000 0.896 200 L HN 0.641 nan 8.230 nan 0.000 0.434 201 R N -0.929 119.604 120.500 0.055 0.000 2.189 201 R HA -0.084 4.256 4.340 0.000 0.000 0.223 201 R C 1.566 177.876 176.300 0.018 0.000 1.092 201 R CA 1.638 57.754 56.100 0.027 0.000 0.989 201 R CB -0.662 29.650 30.300 0.019 0.000 0.876 201 R HN 0.191 nan 8.270 nan 0.000 0.457 202 T N 0.272 114.841 114.554 0.025 0.000 3.045 202 T HA 0.070 4.420 4.350 0.000 0.000 0.239 202 T C 0.194 174.902 174.700 0.013 0.000 1.008 202 T CA 0.528 62.639 62.100 0.018 0.000 1.143 202 T CB 0.081 68.962 68.868 0.022 0.000 0.894 202 T HN 0.456 nan 8.240 nan 0.000 0.451 203 N N 1.701 120.410 118.700 0.015 0.000 2.494 203 N HA 0.234 4.974 4.740 0.000 0.000 0.270 203 N C -1.275 174.233 175.510 -0.003 0.000 1.285 203 N CA -0.701 52.351 53.050 0.003 0.000 0.812 203 N CB 1.035 39.521 38.487 -0.002 0.000 1.557 203 N HN 0.128 nan 8.380 nan 0.000 0.487 204 N N -1.438 117.249 118.700 -0.021 0.000 2.200 204 N HA 0.226 4.966 4.740 0.000 0.000 0.224 204 N C -0.420 175.038 175.510 -0.087 0.000 1.179 204 N CA -0.366 52.661 53.050 -0.037 0.000 0.877 204 N CB -0.458 38.007 38.487 -0.037 0.000 1.072 204 N HN 0.801 nan 8.380 nan 0.000 0.519 205 C N -2.593 116.644 119.300 -0.105 0.000 3.311 205 C HA 0.956 5.416 4.460 0.000 0.000 0.325 205 C C -1.231 173.647 174.990 -0.187 0.000 1.352 205 C CA -1.195 57.693 59.018 -0.217 0.000 1.308 205 C CB 1.231 28.803 27.740 -0.280 0.000 1.619 205 C HN 0.383 nan 8.230 nan 0.000 0.469 206 A N 1.040 123.698 122.820 -0.269 0.000 2.356 206 A HA 0.901 5.221 4.320 0.000 0.000 0.310 206 A C -0.417 177.077 177.584 -0.151 0.000 1.075 206 A CA -0.201 51.728 52.037 -0.179 0.000 0.746 206 A CB 1.313 20.204 19.000 -0.183 0.000 1.221 206 A HN 1.103 nan 8.150 nan 0.000 0.443 207 T N 2.820 117.345 114.554 -0.048 0.000 2.847 207 T HA 0.541 4.891 4.350 0.000 0.000 0.291 207 T C -1.164 173.501 174.700 -0.058 0.000 0.998 207 T CA -0.194 61.919 62.100 0.022 0.000 0.967 207 T CB 0.643 69.579 68.868 0.113 0.000 0.954 207 T HN 0.343 nan 8.240 nan 0.000 0.441 208 L N 3.977 125.138 121.223 -0.103 0.000 2.343 208 L HA 0.535 4.875 4.340 0.000 0.000 0.278 208 L C -0.381 176.353 176.870 -0.226 0.000 0.996 208 L CA -0.649 54.085 54.840 -0.177 0.000 0.831 208 L CB 1.830 43.755 42.059 -0.223 0.000 1.232 208 L HN 0.428 nan 8.230 nan 0.000 0.413 209 V N 5.369 125.122 119.914 -0.268 0.000 2.364 209 V HA 0.400 4.520 4.120 0.000 0.000 0.272 209 V C 0.085 175.927 176.094 -0.420 0.000 1.036 209 V CA -0.468 61.590 62.300 -0.403 0.000 0.880 209 V CB 1.221 32.670 31.823 -0.623 0.000 0.991 209 V HN 0.452 nan 8.190 nan 0.000 0.460 210 L N 8.266 129.228 121.223 -0.436 0.000 2.280 210 L HA 0.492 4.832 4.340 0.000 0.000 0.287 210 L C -2.339 174.418 176.870 -0.188 0.000 1.023 210 L CA -1.865 52.699 54.840 -0.460 0.000 0.819 210 L CB 1.925 43.448 42.059 -0.893 0.000 1.212 210 L HN 0.393 nan 8.230 nan 0.000 0.420 211 P HA -0.024 nan 4.420 nan 0.000 0.274 211 P C -0.865 176.646 177.300 0.352 0.000 1.237 211 P CA -0.307 62.870 63.100 0.128 0.000 0.793 211 P CB 0.447 32.266 31.700 0.198 0.000 0.977 212 Y N 1.978 122.345 120.300 0.110 0.000 2.632 212 Y HA 0.200 4.750 4.550 -0.000 0.000 0.329 212 Y C -0.536 175.447 175.900 0.139 0.000 1.174 212 Y CA 0.489 58.674 58.100 0.143 0.000 1.469 212 Y CB 0.059 38.511 38.460 -0.013 0.000 1.242 212 Y HN 0.030 nan 8.280 nan 0.000 0.540 213 V N 7.565 127.235 119.914 -0.407 0.000 2.487 213 V HA 0.467 4.587 4.120 0.000 0.000 0.298 213 V C -0.601 175.057 176.094 -0.728 0.000 1.028 213 V CA -0.758 61.262 62.300 -0.468 0.000 0.860 213 V CB 1.612 33.165 31.823 -0.451 0.000 0.991 213 V HN 0.901 nan 8.190 nan 0.000 0.427 214 N N 1.476 119.886 118.700 -0.484 0.000 3.322 214 N HA 0.144 4.884 4.740 0.000 0.000 0.233 214 N C 0.369 175.800 175.510 -0.132 0.000 1.399 214 N CA 0.165 53.016 53.050 -0.331 0.000 0.894 214 N CB 1.944 40.196 38.487 -0.392 0.000 1.440 214 N HN 0.487 nan 8.380 nan 0.000 0.503 215 S N -0.212 115.456 115.700 -0.053 0.000 2.650 215 S HA 0.368 4.838 4.470 0.000 0.000 0.219 215 S C 0.415 175.025 174.600 0.016 0.000 0.960 215 S CA -0.043 58.144 58.200 -0.022 0.000 0.925 215 S CB -0.472 62.716 63.200 -0.019 0.000 0.775 215 S HN 0.359 nan 8.310 nan 0.000 0.525 216 L N -0.231 121.021 121.223 0.049 0.000 2.376 216 L HA 0.457 4.797 4.340 0.000 0.000 0.258 216 L C 0.924 177.885 176.870 0.151 0.000 1.013 216 L CA -0.697 54.194 54.840 0.085 0.000 0.822 216 L CB 1.901 44.018 42.059 0.097 0.000 1.388 216 L HN -0.069 nan 8.230 nan 0.000 0.413 217 S N 0.813 116.583 115.700 0.116 0.000 2.383 217 S HA 0.142 4.612 4.470 0.000 0.000 0.227 217 S C 0.339 174.993 174.600 0.091 0.000 1.026 217 S CA 1.034 59.306 58.200 0.120 0.000 0.981 217 S CB 0.104 63.331 63.200 0.044 0.000 0.818 217 S HN 0.443 nan 8.310 nan 0.000 0.472 218 I N -0.237 120.362 120.570 0.049 0.000 3.006 218 I HA 0.406 4.576 4.170 0.000 0.000 0.306 218 I C -2.022 174.101 176.117 0.010 0.000 1.250 218 I CA -0.590 60.675 61.300 -0.058 0.000 0.996 218 I CB 2.402 40.304 38.000 -0.163 0.000 1.261 218 I HN -0.043 nan 8.210 nan 0.000 0.442 219 D N 1.834 122.237 120.400 0.005 0.000 2.768 219 D HA 0.244 4.884 4.640 0.000 0.000 0.327 219 D C -1.385 174.909 176.300 -0.011 0.000 1.302 219 D CA -0.181 53.841 54.000 0.037 0.000 0.897 219 D CB 2.343 43.270 40.800 0.212 0.000 1.420 219 D HN 0.299 nan 8.370 nan 0.000 0.494 220 S N 0.932 116.662 115.700 0.050 0.000 2.414 220 S HA 0.135 4.605 4.470 0.000 0.000 0.290 220 S C 1.706 176.404 174.600 0.164 0.000 1.160 220 S CA -0.204 58.057 58.200 0.102 0.000 1.069 220 S CB -0.229 63.086 63.200 0.191 0.000 1.012 220 S HN 0.390 nan 8.310 nan 0.000 0.510 221 M N 4.256 123.932 119.600 0.127 0.000 2.213 221 M HA -0.080 4.400 4.480 0.000 0.000 0.263 221 M C 1.828 178.218 176.300 0.150 0.000 1.062 221 M CA 1.259 56.640 55.300 0.135 0.000 1.105 221 M CB -0.341 32.323 32.600 0.107 0.000 1.385 221 M HN 0.589 nan 8.290 nan 0.000 0.417 222 V N 0.307 120.317 119.914 0.161 0.000 2.548 222 V HA -0.210 3.910 4.120 0.000 0.000 0.249 222 V C 2.048 178.351 176.094 0.348 0.000 1.055 222 V CA 1.602 64.042 62.300 0.234 0.000 1.065 222 V CB -0.543 31.427 31.823 0.245 0.000 0.681 222 V HN 0.450 nan 8.190 nan 0.000 0.462 223 K N -1.363 119.220 120.400 0.304 0.000 2.262 223 K HA 0.061 4.381 4.320 0.000 0.000 0.200 223 K C 0.849 177.647 176.600 0.330 0.000 1.049 223 K CA 0.394 56.880 56.287 0.331 0.000 0.979 223 K CB 0.160 32.808 32.500 0.246 0.000 0.773 223 K HN 0.556 nan 8.250 nan 0.000 0.474 224 H N 0.734 119.903 119.070 0.165 0.000 2.744 224 H HA 0.232 4.788 4.556 0.000 0.000 0.339 224 H C -1.177 174.222 175.328 0.118 0.000 1.004 224 H CA -0.854 55.266 56.048 0.121 0.000 1.257 224 H CB 0.993 30.814 29.762 0.098 0.000 1.552 224 H HN -0.056 nan 8.280 nan 0.000 0.522 225 N N 4.033 122.829 118.700 0.161 0.000 2.444 225 N HA 0.013 4.753 4.740 0.000 0.000 0.271 225 N C 0.403 175.813 175.510 -0.167 0.000 1.069 225 N CA -0.311 52.757 53.050 0.030 0.000 0.965 225 N CB 1.233 39.782 38.487 0.104 0.000 1.092 225 N HN 0.704 nan 8.380 nan 0.000 0.476 226 N N 0.915 119.496 118.700 -0.198 0.000 2.333 226 N HA -0.037 4.703 4.740 0.000 0.000 0.178 226 N C -0.233 175.092 175.510 -0.307 0.000 1.018 226 N CA 0.930 53.770 53.050 -0.351 0.000 0.882 226 N CB 0.306 38.612 38.487 -0.302 0.000 0.984 226 N HN 0.527 nan 8.380 nan 0.000 0.434 227 W N 0.098 121.358 121.300 -0.066 0.000 2.915 227 W HA 0.591 5.251 4.660 -0.000 0.000 0.337 227 W C 0.038 176.524 176.519 -0.055 0.000 1.102 227 W CA -0.859 56.447 57.345 -0.065 0.000 1.224 227 W CB 1.703 31.130 29.460 -0.056 0.000 1.416 227 W HN -0.186 nan 8.180 nan 0.000 0.503 228 G N 2.881 111.822 108.800 0.235 0.000 2.420 228 G HA2 0.706 4.666 3.960 0.000 0.000 0.331 228 G HA3 0.706 4.666 3.960 0.000 0.000 0.331 228 G C -1.485 173.538 174.900 0.206 0.000 1.168 228 G CA -0.665 44.541 45.100 0.177 0.000 0.936 228 G HN 0.295 nan 8.290 nan 0.000 0.479 229 I N 1.468 122.197 120.570 0.265 0.000 2.362 229 I HA 0.515 4.685 4.170 0.000 0.000 0.289 229 I C 0.264 176.643 176.117 0.437 0.000 0.994 229 I CA -1.188 60.275 61.300 0.272 0.000 1.158 229 I CB 1.023 39.146 38.000 0.206 0.000 1.315 229 I HN 0.521 nan 8.210 nan 0.000 0.451 230 A N 8.100 131.163 122.820 0.405 0.000 2.304 230 A HA 0.823 5.143 4.320 0.000 0.000 0.314 230 A C -0.542 177.329 177.584 0.478 0.000 1.187 230 A CA -0.465 51.888 52.037 0.526 0.000 0.810 230 A CB 0.837 20.101 19.000 0.440 0.000 1.183 230 A HN 0.622 nan 8.150 nan 0.000 0.487 231 I N 3.418 124.295 120.570 0.512 0.000 2.382 231 I HA 0.373 4.543 4.170 0.000 0.000 0.285 231 I C -1.225 175.091 176.117 0.331 0.000 1.007 231 I CA -0.362 61.162 61.300 0.373 0.000 1.142 231 I CB 1.401 39.636 38.000 0.392 0.000 1.289 231 I HN 0.472 nan 8.210 nan 0.000 0.453 232 L N 8.399 129.719 121.223 0.161 0.000 2.381 232 L HA 0.557 4.897 4.340 0.000 0.000 0.268 232 L C -2.493 174.393 176.870 0.026 0.000 0.997 232 L CA -1.662 53.194 54.840 0.027 0.000 0.818 232 L CB 1.743 43.727 42.059 -0.126 0.000 1.310 232 L HN 0.294 nan 8.230 nan 0.000 0.416 233 P HA 0.195 nan 4.420 nan 0.000 0.274 233 P C 0.542 177.925 177.300 0.139 0.000 1.291 233 P CA -0.047 63.098 63.100 0.076 0.000 0.815 233 P CB 0.455 32.286 31.700 0.218 0.000 0.897 234 L N 1.837 123.155 121.223 0.160 0.000 2.156 234 L HA 0.078 4.418 4.340 0.000 0.000 0.208 234 L C 1.181 178.157 176.870 0.178 0.000 1.095 234 L CA 0.967 55.917 54.840 0.183 0.000 0.770 234 L CB -0.267 41.929 42.059 0.228 0.000 0.914 234 L HN 0.297 nan 8.230 nan 0.000 0.439 235 A N -0.136 122.813 122.820 0.215 0.000 2.374 235 A HA 0.670 4.990 4.320 0.000 0.000 0.305 235 A C -2.549 175.215 177.584 0.301 0.000 1.053 235 A CA -1.436 50.727 52.037 0.210 0.000 0.726 235 A CB 0.884 19.992 19.000 0.180 0.000 1.229 235 A HN -0.188 nan 8.150 nan 0.000 0.431 236 P HA 0.268 nan 4.420 nan 0.000 0.272 236 P C -0.220 177.197 177.300 0.196 0.000 1.230 236 P CA -0.401 62.872 63.100 0.288 0.000 0.788 236 P CB 0.498 32.303 31.700 0.176 0.000 0.949 237 L N 2.942 124.184 121.223 0.032 0.000 2.455 237 L HA 0.211 4.551 4.340 0.000 0.000 0.272 237 L C 0.039 176.832 176.870 -0.128 0.000 1.174 237 L CA 0.973 55.594 54.840 -0.364 0.000 0.869 237 L CB -0.723 40.773 42.059 -0.939 0.000 1.130 237 L HN 0.335 nan 8.230 nan 0.000 0.474 238 N N 3.835 122.496 118.700 -0.065 0.000 2.416 238 N HA 0.532 5.272 4.740 0.000 0.000 0.276 238 N C -1.968 173.588 175.510 0.077 0.000 1.261 238 N CA -0.361 52.695 53.050 0.009 0.000 0.790 238 N CB 2.340 40.841 38.487 0.023 0.000 1.554 238 N HN 0.452 nan 8.380 nan 0.000 0.481 239 F N 1.196 121.047 119.950 -0.166 0.000 2.639 239 F HA 0.526 5.053 4.527 0.000 0.000 0.320 239 F C 0.518 176.211 175.800 -0.178 0.000 1.128 239 F CA 0.232 58.057 58.000 -0.292 0.000 1.037 239 F CB 0.430 39.110 39.000 -0.533 0.000 1.288 239 F HN 0.773 nan 8.300 nan 0.000 0.463 240 A N 3.363 125.749 122.820 -0.724 0.000 5.228 240 A HA -0.319 4.001 4.320 0.000 0.000 0.354 240 A C 0.980 178.337 177.584 -0.378 0.000 1.628 240 A CA 2.236 53.881 52.037 -0.653 0.000 0.701 240 A CB -1.946 16.378 19.000 -1.127 0.000 1.503 240 A HN 1.444 nan 8.150 nan 0.000 0.412 241 S N 0.762 116.242 115.700 -0.367 0.000 2.902 241 S HA 0.306 4.776 4.470 0.000 0.000 0.250 241 S C -0.711 173.785 174.600 -0.173 0.000 1.046 241 S CA -0.251 57.830 58.200 -0.200 0.000 1.069 241 S CB 0.303 63.419 63.200 -0.140 0.000 0.967 241 S HN 0.565 nan 8.310 nan 0.000 0.530 242 E N 1.660 121.729 120.200 -0.219 0.000 2.354 242 E HA 0.214 4.564 4.350 0.000 0.000 0.269 242 E C 0.972 177.546 176.600 -0.043 0.000 1.036 242 E CA -0.151 56.181 56.400 -0.112 0.000 0.876 242 E CB 0.958 30.623 29.700 -0.058 0.000 1.009 242 E HN 0.335 nan 8.360 nan 0.000 0.416 243 S N 0.776 116.464 115.700 -0.019 0.000 2.446 243 S HA -0.003 4.467 4.470 0.000 0.000 0.225 243 S C 0.912 175.522 174.600 0.017 0.000 1.016 243 S CA -0.017 58.182 58.200 -0.002 0.000 0.943 243 S CB 0.272 63.471 63.200 -0.001 0.000 0.786 243 S HN 0.204 nan 8.310 nan 0.000 0.508 244 S N 3.219 118.937 115.700 0.030 0.000 2.272 244 S HA 0.415 4.885 4.470 0.000 0.000 0.207 244 S C -2.639 171.999 174.600 0.063 0.000 1.336 244 S CA -1.092 57.135 58.200 0.044 0.000 1.259 244 S CB 0.569 63.794 63.200 0.043 0.000 1.130 244 S HN 0.429 nan 8.310 nan 0.000 0.444 245 P HA 0.345 nan 4.420 nan 0.000 0.272 245 P C -0.281 177.043 177.300 0.040 0.000 1.230 245 P CA -0.065 63.094 63.100 0.098 0.000 0.788 245 P CB 0.548 32.321 31.700 0.122 0.000 0.949 246 E N 1.988 122.209 120.200 0.034 0.000 2.308 246 E HA 0.495 4.845 4.350 0.000 0.000 0.275 246 E C -1.424 175.176 176.600 0.001 0.000 0.890 246 E CA -0.777 55.642 56.400 0.032 0.000 0.754 246 E CB 1.482 31.219 29.700 0.062 0.000 1.207 246 E HN 0.498 nan 8.360 nan 0.000 0.426 247 I N 0.095 120.675 120.570 0.016 0.000 2.769 247 I HA 0.650 4.820 4.170 0.000 0.000 0.298 247 I C -2.716 173.458 176.117 0.096 0.000 1.128 247 I CA -2.742 58.561 61.300 0.004 0.000 1.031 247 I CB 2.564 40.519 38.000 -0.075 0.000 1.235 247 I HN 0.136 nan 8.210 nan 0.000 0.423 248 P HA 0.465 nan 4.420 nan 0.000 0.276 248 P C -0.892 176.402 177.300 -0.010 0.000 1.244 248 P CA -0.135 62.977 63.100 0.020 0.000 0.801 248 P CB 1.176 32.867 31.700 -0.015 0.000 1.006 249 I N 0.965 121.474 120.570 -0.101 0.000 2.466 249 I HA 0.315 4.485 4.170 0.000 0.000 0.289 249 I C -0.141 175.848 176.117 -0.212 0.000 1.026 249 I CA -0.249 60.931 61.300 -0.200 0.000 1.078 249 I CB 2.060 39.818 38.000 -0.403 0.000 1.249 249 I HN 0.117 nan 8.210 nan 0.000 0.429 250 T N 6.723 121.154 114.554 -0.205 0.000 2.824 250 T HA 0.579 4.929 4.350 0.000 0.000 0.282 250 T C -0.551 173.989 174.700 -0.267 0.000 0.993 250 T CA -0.491 61.488 62.100 -0.202 0.000 0.967 250 T CB 1.562 70.346 68.868 -0.140 0.000 0.960 250 T HN 0.110 nan 8.240 nan 0.000 0.441 251 L N 3.145 124.175 121.223 -0.321 0.000 2.282 251 L HA 0.567 4.907 4.340 0.000 0.000 0.288 251 L C 0.323 177.048 176.870 -0.241 0.000 1.033 251 L CA -0.023 54.591 54.840 -0.377 0.000 0.807 251 L CB 1.627 43.294 42.059 -0.654 0.000 1.209 251 L HN 0.667 nan 8.230 nan 0.000 0.423 252 T N 4.879 119.333 114.554 -0.168 0.000 2.841 252 T HA 0.702 5.052 4.350 0.000 0.000 0.285 252 T C -0.433 174.297 174.700 0.050 0.000 0.991 252 T CA -0.273 61.797 62.100 -0.051 0.000 0.966 252 T CB 0.953 69.771 68.868 -0.083 0.000 0.962 252 T HN 0.244 nan 8.240 nan 0.000 0.438 253 I N 2.214 122.862 120.570 0.131 0.000 2.533 253 I HA 0.694 4.864 4.170 0.000 0.000 0.290 253 I C -0.291 175.945 176.117 0.198 0.000 1.056 253 I CA -1.211 60.170 61.300 0.136 0.000 1.057 253 I CB 1.961 39.929 38.000 -0.053 0.000 1.240 253 I HN 0.675 nan 8.210 nan 0.000 0.423 254 A N 7.751 130.616 122.820 0.074 0.000 2.304 254 A HA 0.810 5.130 4.320 0.000 0.000 0.314 254 A C -2.666 174.824 177.584 -0.156 0.000 1.187 254 A CA -1.714 50.189 52.037 -0.222 0.000 0.810 254 A CB 0.616 19.092 19.000 -0.874 0.000 1.183 254 A HN 0.319 nan 8.150 nan 0.000 0.487 255 P HA 0.282 nan 4.420 nan 0.000 0.269 255 P C -0.598 176.509 177.300 -0.322 0.000 1.209 255 P CA 0.422 63.314 63.100 -0.346 0.000 0.776 255 P CB 0.443 31.874 31.700 -0.448 0.000 0.876 256 M N 1.199 120.554 119.600 -0.408 0.000 2.386 256 M HA 0.248 4.728 4.480 0.000 0.000 0.293 256 M C -0.363 175.699 176.300 -0.398 0.000 1.120 256 M CA -0.497 54.599 55.300 -0.340 0.000 0.909 256 M CB 1.782 34.168 32.600 -0.357 0.000 1.661 256 M HN 0.340 nan 8.290 nan 0.000 0.452 257 C N 1.546 120.588 119.300 -0.431 0.000 4.167 257 C HA -0.140 4.320 4.460 0.000 0.000 0.302 257 C C 0.812 175.401 174.990 -0.669 0.000 1.384 257 C CA -0.134 58.334 59.018 -0.917 0.000 2.041 257 C CB -3.594 23.541 27.740 -1.009 0.000 1.303 257 C HN 1.014 nan 8.230 nan 0.000 0.718 258 C N 0.617 119.750 119.300 -0.278 0.000 2.452 258 C HA 0.789 5.249 4.460 0.000 0.000 0.379 258 C C 0.165 175.037 174.990 -0.196 0.000 1.275 258 C CA -0.244 58.618 59.018 -0.259 0.000 2.056 258 C CB 0.642 28.385 27.740 0.004 0.000 2.506 258 C HN 0.826 nan 8.230 nan 0.000 0.560 259 E N 2.080 121.956 120.200 -0.540 0.000 2.383 259 E HA 0.784 5.134 4.350 0.000 0.000 0.275 259 E C -1.849 174.276 176.600 -0.791 0.000 0.918 259 E CA -0.644 55.536 56.400 -0.366 0.000 0.764 259 E CB 1.621 31.293 29.700 -0.047 0.000 1.252 259 E HN 0.625 nan 8.360 nan 0.000 0.449 260 F N 0.834 120.639 119.950 -0.241 0.000 2.576 260 F HA 0.514 5.041 4.527 0.000 0.000 0.313 260 F C -0.400 175.213 175.800 -0.312 0.000 1.078 260 F CA -0.711 57.049 58.000 -0.399 0.000 0.921 260 F CB 2.414 40.894 39.000 -0.866 0.000 1.232 260 F HN 0.476 nan 8.300 nan 0.000 0.459 261 N N -0.747 117.971 118.700 0.028 0.000 2.455 261 N HA 0.639 5.379 4.740 0.000 0.000 0.278 261 N C -0.424 175.267 175.510 0.301 0.000 1.291 261 N CA -0.397 52.738 53.050 0.143 0.000 0.780 261 N CB 2.083 40.604 38.487 0.057 0.000 1.520 261 N HN 0.951 nan 8.380 nan 0.000 0.486 262 G N 0.460 109.444 108.800 0.307 0.000 2.368 262 G HA2 -0.212 3.748 3.960 0.000 0.000 0.290 262 G HA3 -0.212 3.748 3.960 0.000 0.000 0.290 262 G C -0.671 174.405 174.900 0.293 0.000 1.098 262 G CA -0.357 44.937 45.100 0.323 0.000 1.073 262 G HN 0.445 nan 8.290 nan 0.000 0.511 263 L N 0.278 121.628 121.223 0.211 0.000 2.453 263 L HA 0.793 5.133 4.340 0.000 0.000 0.272 263 L C 0.768 177.648 176.870 0.017 0.000 1.182 263 L CA 0.395 55.219 54.840 -0.028 0.000 0.858 263 L CB 0.358 42.364 42.059 -0.089 0.000 1.120 263 L HN 0.709 nan 8.230 nan 0.000 0.474 264 R N 2.065 122.578 120.500 0.022 0.000 3.380 264 R HA 0.455 4.795 4.340 0.000 0.000 0.260 264 R C -0.814 175.548 176.300 0.103 0.000 1.074 264 R CA -0.867 55.263 56.100 0.049 0.000 0.924 264 R CB -0.054 30.266 30.300 0.034 0.000 1.514 264 R HN 0.632 nan 8.270 nan 0.000 0.417 265 N N 1.269 120.003 118.700 0.057 0.000 2.371 265 N HA 0.034 4.774 4.740 0.000 0.000 0.243 265 N C -0.219 175.210 175.510 -0.135 0.000 1.287 265 N CA -0.310 52.759 53.050 0.032 0.000 0.911 265 N CB 0.876 39.358 38.487 -0.009 0.000 1.142 265 N HN 0.489 nan 8.380 nan 0.000 0.451 266 I N 0.283 120.600 120.570 -0.423 0.000 2.588 266 I HA -0.036 4.134 4.170 0.000 0.000 0.283 266 I C 0.018 175.947 176.117 -0.313 0.000 1.119 266 I CA -0.116 60.769 61.300 -0.691 0.000 1.419 266 I CB 0.460 37.790 38.000 -1.117 0.000 1.394 266 I HN 0.470 nan 8.210 nan 0.000 0.562 267 T N 8.635 123.078 114.554 -0.184 0.000 2.853 267 T HA 0.236 4.586 4.350 0.000 0.000 0.298 267 T C 0.006 174.564 174.700 -0.237 0.000 0.978 267 T CA 0.074 62.121 62.100 -0.088 0.000 1.152 267 T CB -0.022 68.928 68.868 0.137 0.000 0.914 267 T HN 0.352 nan 8.240 nan 0.000 0.539 268 L N 6.708 127.811 121.223 -0.201 0.000 2.356 268 L HA 0.347 4.687 4.340 0.000 0.000 0.264 268 L C -1.836 174.930 176.870 -0.173 0.000 1.029 268 L CA -1.811 52.886 54.840 -0.239 0.000 0.897 268 L CB 0.783 42.734 42.059 -0.179 0.000 1.256 268 L HN 0.462 nan 8.230 nan 0.000 0.444 269 P HA 0.223 nan 4.420 nan 0.000 0.279 269 P C -0.691 176.576 177.300 -0.055 0.000 1.252 269 P CA -0.732 62.319 63.100 -0.082 0.000 0.811 269 P CB 0.897 32.630 31.700 0.054 0.000 1.035 270 R N 2.182 122.650 120.500 -0.054 0.000 2.220 270 R HA 0.233 4.573 4.340 0.000 0.000 0.340 270 R C 0.211 176.559 176.300 0.081 0.000 1.076 270 R CA -0.141 55.952 56.100 -0.012 0.000 0.920 270 R CB -0.468 29.810 30.300 -0.036 0.000 1.062 270 R HN 0.506 nan 8.270 nan 0.000 0.469 271 L N 2.720 123.993 121.223 0.082 0.000 2.616 271 L HA 0.179 4.519 4.340 0.000 0.000 0.229 271 L C 0.181 177.093 176.870 0.071 0.000 1.110 271 L CA 0.091 55.005 54.840 0.123 0.000 0.884 271 L CB 0.342 42.465 42.059 0.106 0.000 1.115 271 L HN 0.591 nan 8.230 nan 0.000 0.481 272 Q N 0.000 119.824 119.800 0.041 0.000 2.315 272 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 272 Q CA 0.000 55.815 55.803 0.020 0.000 1.022 272 Q CB 0.000 28.743 28.738 0.008 0.000 1.108 272 Q HN 0.000 nan 8.270 nan 0.000 0.481