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 3dy3_1_Z DATA FIRST_RESID -9 DATA SEQUENCE QFNPYGDNGX NTILGIAGEG FAVKAGDTRN ITDYSINSRY EPKVFDCGDN DATA SEQUENCE IVMSANGFAA DGDALVKRFK NSVKWYHFDN DKKLSINSAA RNIQHLLYGK DATA SEQUENCE RFFPYYVHTI IAGLDEKGAV YSFDPVGSYE REQCRAGGAA ASLIMPFLDN DATA SEQUENCE QVNFYLSVEE VIKLVRDSFT SATERHIQVG DGLEILIVTK XDGVRKEFYE DATA SEQUENCE LKRD 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 -9 Q HA 0.000 nan 4.340 nan 0.000 0.214 -9 Q C 0.000 176.076 176.000 0.126 0.000 1.003 -9 Q CA 0.000 55.844 55.803 0.069 0.000 1.022 -9 Q CB 0.000 28.759 28.738 0.035 0.000 1.108 -8 F N 2.746 122.682 119.950 -0.023 0.000 2.411 -8 F HA 0.421 4.948 4.527 -0.000 0.000 0.355 -8 F C -0.129 175.651 175.800 -0.034 0.000 1.117 -8 F CA -0.386 57.600 58.000 -0.024 0.000 1.139 -8 F CB 0.402 39.388 39.000 -0.024 0.000 1.120 -8 F HN 0.470 nan 8.300 nan 0.000 0.493 -7 N N 8.240 126.509 118.700 -0.718 0.000 2.485 -7 N HA 0.296 5.036 4.740 -0.000 0.000 0.243 -7 N C -1.804 173.052 175.510 -1.089 0.000 0.987 -7 N CA -1.854 50.800 53.050 -0.659 0.000 0.940 -7 N CB 1.245 39.536 38.487 -0.327 0.000 1.122 -7 N HN 0.382 nan 8.380 nan 0.000 0.509 -6 P HA -0.083 nan 4.420 nan 0.000 0.230 -6 P C -0.680 176.182 177.300 -0.729 0.000 1.158 -6 P CA 0.838 63.478 63.100 -0.767 0.000 0.769 -6 P CB 0.112 31.573 31.700 -0.398 0.000 0.807 -5 Y N -0.179 119.770 120.300 -0.586 0.000 2.496 -5 Y HA 0.655 5.205 4.550 -0.000 0.000 0.331 -5 Y C 1.266 176.680 175.900 -0.809 0.000 1.140 -5 Y CA -0.383 57.153 58.100 -0.939 0.000 1.166 -5 Y CB 1.892 39.898 38.460 -0.756 0.000 1.249 -5 Y HN -0.128 nan 8.280 nan 0.000 0.479 -4 G N 0.054 108.352 108.800 -0.838 0.000 2.708 -4 G HA2 0.430 4.390 3.960 -0.000 0.000 0.289 -4 G HA3 0.430 4.390 3.960 -0.000 0.000 0.289 -4 G C -2.277 172.749 174.900 0.211 0.000 1.416 -4 G CA -0.647 44.381 45.100 -0.119 0.000 0.829 -4 G HN 0.411 nan 8.290 nan 0.000 0.480 -3 D N -1.216 119.337 120.400 0.255 0.000 2.620 -3 D HA 0.323 4.963 4.640 -0.000 0.000 0.252 -3 D C -0.199 176.230 176.300 0.215 0.000 1.207 -3 D CA -0.633 53.529 54.000 0.269 0.000 0.884 -3 D CB 1.424 42.333 40.800 0.181 0.000 1.262 -3 D HN 0.240 nan 8.370 nan 0.000 0.552 -2 N N 1.942 120.771 118.700 0.215 0.000 2.235 -2 N HA 0.417 5.157 4.740 -0.000 0.000 0.209 -2 N C 0.677 176.243 175.510 0.092 0.000 1.122 -2 N CA 0.043 53.176 53.050 0.138 0.000 0.845 -2 N CB 1.065 39.623 38.487 0.119 0.000 1.004 -2 N HN 0.630 nan 8.380 nan 0.000 0.499 2 T N 0.667 115.246 114.554 0.041 0.000 2.137 2 T HA 0.027 4.377 4.350 -0.000 0.000 0.617 2 T C -0.825 173.969 174.700 0.157 0.000 1.157 2 T CA -0.237 61.873 62.100 0.018 0.000 2.705 2 T CB -0.408 68.410 68.868 -0.084 0.000 1.947 2 T HN 0.433 nan 8.240 nan 0.000 0.423 3 I N 0.606 121.218 120.570 0.071 0.000 2.846 3 I HA 0.982 5.152 4.170 -0.000 0.000 0.307 3 I C -1.275 174.919 176.117 0.127 0.000 1.053 3 I CA -1.438 59.936 61.300 0.124 0.000 1.050 3 I CB 2.016 40.010 38.000 -0.010 0.000 1.239 3 I HN 0.573 nan 8.210 nan 0.000 0.439 4 L N 3.336 124.673 121.223 0.191 0.000 2.464 4 L HA 0.881 5.221 4.340 -0.000 0.000 0.266 4 L C -0.720 176.212 176.870 0.104 0.000 0.965 4 L CA -0.011 54.923 54.840 0.157 0.000 0.833 4 L CB 1.913 44.156 42.059 0.307 0.000 1.296 4 L HN 0.891 nan 8.230 nan 0.000 0.405 5 G N 5.572 114.409 108.800 0.062 0.000 2.609 5 G HA2 0.701 4.661 3.960 -0.000 0.000 0.308 5 G HA3 0.701 4.661 3.960 -0.000 0.000 0.308 5 G C -1.388 173.530 174.900 0.030 0.000 1.369 5 G CA -0.349 44.780 45.100 0.048 0.000 0.958 5 G HN 0.567 nan 8.290 nan 0.000 0.499 6 I N 1.441 122.028 120.570 0.028 0.000 2.533 6 I HA 0.559 4.729 4.170 -0.000 0.000 0.290 6 I C 0.162 176.238 176.117 -0.068 0.000 1.056 6 I CA -1.044 60.257 61.300 0.003 0.000 1.057 6 I CB 2.461 40.487 38.000 0.044 0.000 1.240 6 I HN 0.560 nan 8.210 nan 0.000 0.423 7 A N 4.507 127.252 122.820 -0.126 0.000 2.260 7 A HA 0.788 5.108 4.320 -0.000 0.000 0.314 7 A C 0.232 177.532 177.584 -0.474 0.000 1.257 7 A CA -0.337 51.529 52.037 -0.286 0.000 0.871 7 A CB 0.757 19.616 19.000 -0.235 0.000 1.166 7 A HN 0.844 nan 8.150 nan 0.000 0.522 8 G N 0.526 108.709 108.800 -1.029 0.000 2.525 8 G HA2 0.457 4.417 3.960 -0.000 0.000 0.287 8 G HA3 0.457 4.417 3.960 -0.000 0.000 0.287 8 G C -0.129 174.294 174.900 -0.795 0.000 1.350 8 G CA -0.523 43.815 45.100 -1.270 0.000 1.039 8 G HN 0.817 nan 8.290 nan 0.000 0.513 9 E N 0.038 119.978 120.200 -0.434 0.000 2.324 9 E HA 0.394 4.744 4.350 -0.000 0.000 0.271 9 E C 1.130 177.665 176.600 -0.107 0.000 1.028 9 E CA 0.172 56.407 56.400 -0.276 0.000 0.890 9 E CB 0.039 29.673 29.700 -0.109 0.000 1.004 9 E HN 0.844 nan 8.360 nan 0.000 0.431 10 G N 3.562 112.373 108.800 0.018 0.000 3.476 10 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.699 10 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.699 10 G C -0.078 174.825 174.900 0.004 0.000 1.341 10 G CA 0.398 45.511 45.100 0.020 0.000 1.161 10 G HN 0.619 nan 8.290 nan 0.000 0.511 11 F N -0.317 119.629 119.950 -0.008 0.000 2.410 11 F HA 0.873 5.400 4.527 -0.000 0.000 0.324 11 F C 0.307 176.114 175.800 0.012 0.000 1.093 11 F CA -0.664 57.343 58.000 0.012 0.000 1.028 11 F CB 1.394 40.410 39.000 0.025 0.000 1.309 11 F HN 1.107 nan 8.300 nan 0.000 0.499 12 A N 0.428 123.257 122.820 0.015 0.000 2.604 12 A HA 0.618 4.938 4.320 -0.000 0.000 0.295 12 A C -0.325 177.338 177.584 0.130 0.000 1.067 12 A CA -0.051 51.937 52.037 -0.081 0.000 0.683 12 A CB 1.229 20.192 19.000 -0.061 0.000 1.281 12 A HN 1.701 nan 8.150 nan 0.000 0.407 13 V N -0.698 119.279 119.914 0.106 0.000 3.141 13 V HA 0.283 4.403 4.120 -0.000 0.000 0.225 13 V C 1.713 177.857 176.094 0.083 0.000 1.352 13 V CA 1.343 63.722 62.300 0.132 0.000 1.316 13 V CB -1.104 30.827 31.823 0.179 0.000 1.126 13 V HN 1.035 nan 8.190 nan 0.000 0.493 14 K N 1.758 122.207 120.400 0.081 0.000 2.893 14 K HA -0.272 4.048 4.320 -0.000 0.000 0.195 14 K C 0.600 177.280 176.600 0.133 0.000 0.965 14 K CA 2.004 58.343 56.287 0.087 0.000 0.818 14 K CB -0.537 31.962 32.500 -0.002 0.000 1.316 14 K HN 1.842 nan 8.250 nan 0.000 0.535 15 A N -3.254 119.575 122.820 0.014 0.000 2.445 15 A HA 0.407 4.727 4.320 -0.000 0.000 0.677 15 A C -0.213 177.315 177.584 -0.092 0.000 0.190 15 A CA -0.353 51.636 52.037 -0.079 0.000 0.101 15 A CB -0.962 17.941 19.000 -0.162 0.000 3.911 15 A HN 0.690 nan 8.150 nan 0.000 0.544 16 G N 0.345 109.004 108.800 -0.236 0.000 2.667 16 G HA2 0.697 4.657 3.960 -0.000 0.000 0.294 16 G HA3 0.697 4.657 3.960 -0.000 0.000 0.294 16 G C -1.158 173.629 174.900 -0.188 0.000 1.467 16 G CA 0.351 45.377 45.100 -0.124 0.000 0.852 16 G HN 1.712 nan 8.290 nan 0.000 0.521 17 D N -0.589 119.814 120.400 0.006 0.000 2.360 17 D HA 0.358 4.998 4.640 -0.000 0.000 0.242 17 D C 1.239 177.560 176.300 0.036 0.000 1.184 17 D CA 0.160 54.188 54.000 0.046 0.000 0.930 17 D CB 1.113 42.029 40.800 0.193 0.000 1.161 17 D HN 0.527 nan 8.370 nan 0.000 0.447 18 T N -3.270 111.337 114.554 0.088 0.000 3.176 18 T HA 0.114 4.464 4.350 -0.000 0.000 0.263 18 T C 0.617 175.336 174.700 0.032 0.000 1.021 18 T CA -0.704 61.412 62.100 0.026 0.000 0.905 18 T CB -0.169 68.776 68.868 0.129 0.000 1.057 18 T HN 0.460 nan 8.240 nan 0.000 0.558 19 R N 1.754 122.294 120.500 0.067 0.000 2.297 19 R HA 0.373 4.713 4.340 -0.000 0.000 0.308 19 R C -0.881 175.446 176.300 0.046 0.000 1.029 19 R CA -0.554 55.588 56.100 0.070 0.000 0.929 19 R CB 0.472 30.828 30.300 0.093 0.000 1.046 19 R HN 0.186 nan 8.270 nan 0.000 0.461 20 N N 5.001 123.725 118.700 0.041 0.000 2.372 20 N HA 0.291 5.031 4.740 -0.000 0.000 0.285 20 N C -1.103 174.439 175.510 0.054 0.000 1.008 20 N CA -0.533 52.541 53.050 0.039 0.000 0.880 20 N CB 1.216 39.716 38.487 0.023 0.000 1.239 20 N HN 0.589 nan 8.380 nan 0.000 0.484 21 I N -0.383 120.224 120.570 0.060 0.000 3.108 21 I HA 0.673 4.843 4.170 -0.000 0.000 0.312 21 I C -0.648 175.510 176.117 0.067 0.000 1.095 21 I CA -0.500 60.836 61.300 0.060 0.000 1.000 21 I CB 2.103 40.132 38.000 0.048 0.000 1.229 21 I HN 0.239 nan 8.210 nan 0.000 0.454 22 T N 2.703 117.293 114.554 0.060 0.000 3.170 22 T HA 0.397 4.747 4.350 -0.000 0.000 0.315 22 T C -0.700 174.026 174.700 0.043 0.000 0.967 22 T CA -0.097 62.043 62.100 0.067 0.000 1.024 22 T CB 0.450 69.369 68.868 0.085 0.000 1.018 22 T HN 0.895 nan 8.240 nan 0.000 0.449 23 D N 1.473 121.874 120.400 0.001 0.000 3.996 23 D HA -0.232 4.408 4.640 -0.000 0.000 0.140 23 D C 0.392 176.577 176.300 -0.192 0.000 0.829 23 D CA 1.739 55.704 54.000 -0.059 0.000 1.111 23 D CB -0.697 40.150 40.800 0.078 0.000 0.516 23 D HN 0.697 nan 8.370 nan 0.000 0.517 24 Y N 0.628 120.956 120.300 0.047 0.000 2.485 24 Y HA 0.382 4.932 4.550 -0.000 0.000 0.260 24 Y C 0.934 176.860 175.900 0.044 0.000 1.173 24 Y CA 0.138 58.262 58.100 0.041 0.000 1.252 24 Y CB 0.912 39.390 38.460 0.030 0.000 1.123 24 Y HN -0.088 nan 8.280 nan 0.000 0.524 25 S N 0.245 116.030 115.700 0.142 0.000 2.651 25 S HA 0.547 5.017 4.470 -0.000 0.000 0.291 25 S C -0.395 174.256 174.600 0.085 0.000 1.141 25 S CA -0.565 57.702 58.200 0.111 0.000 1.027 25 S CB 0.938 64.197 63.200 0.097 0.000 1.043 25 S HN 0.053 nan 8.310 nan 0.000 0.530 26 I N 3.199 123.817 120.570 0.080 0.000 2.321 26 I HA 0.265 4.435 4.170 -0.000 0.000 0.291 26 I C 0.619 176.776 176.117 0.067 0.000 0.998 26 I CA -0.467 60.877 61.300 0.073 0.000 1.227 26 I CB 1.263 39.307 38.000 0.075 0.000 1.368 26 I HN 0.608 nan 8.210 nan 0.000 0.466 27 N N 3.009 121.746 118.700 0.063 0.000 2.290 27 N HA -0.011 4.729 4.740 -0.000 0.000 0.179 27 N C 0.342 175.884 175.510 0.053 0.000 1.016 27 N CA 0.575 53.659 53.050 0.057 0.000 0.871 27 N CB 0.416 38.935 38.487 0.054 0.000 0.987 27 N HN 0.544 nan 8.380 nan 0.000 0.431 28 S N -1.002 114.732 115.700 0.055 0.000 2.542 28 S HA 0.372 4.842 4.470 -0.000 0.000 0.276 28 S C -0.088 174.557 174.600 0.076 0.000 1.148 28 S CA -0.689 57.547 58.200 0.060 0.000 0.886 28 S CB 1.356 64.580 63.200 0.040 0.000 1.109 28 S HN 0.022 nan 8.310 nan 0.000 0.458 29 R N 1.415 121.978 120.500 0.106 0.000 2.276 29 R HA 0.159 4.499 4.340 -0.000 0.000 0.196 29 R C -0.632 175.794 176.300 0.211 0.000 0.961 29 R CA 0.471 56.655 56.100 0.140 0.000 1.024 29 R CB 0.256 30.639 30.300 0.138 0.000 0.940 29 R HN 0.586 nan 8.270 nan 0.000 0.480 30 Y N 0.843 121.162 120.300 0.031 0.000 2.475 30 Y HA 0.266 4.815 4.550 -0.000 0.000 0.343 30 Y C -1.540 174.351 175.900 -0.015 0.000 1.068 30 Y CA -1.288 56.812 58.100 -0.001 0.000 1.307 30 Y CB 1.058 39.484 38.460 -0.056 0.000 1.097 30 Y HN -0.198 nan 8.280 nan 0.000 0.530 31 E N 7.326 127.250 120.200 -0.459 0.000 2.460 31 E HA 0.479 4.829 4.350 -0.000 0.000 0.249 31 E C -2.924 173.404 176.600 -0.453 0.000 0.962 31 E CA -2.500 53.680 56.400 -0.366 0.000 0.787 31 E CB 1.199 30.820 29.700 -0.133 0.000 1.341 31 E HN 0.296 nan 8.360 nan 0.000 0.407 32 P HA -0.035 nan 4.420 nan 0.000 0.263 32 P C -0.235 176.789 177.300 -0.459 0.000 1.168 32 P CA 0.381 63.151 63.100 -0.549 0.000 0.759 32 P CB 0.769 32.183 31.700 -0.477 0.000 0.782 33 K N 1.599 121.699 120.400 -0.501 0.000 2.474 33 K HA 0.161 4.481 4.320 -0.000 0.000 0.204 33 K C -0.333 175.959 176.600 -0.513 0.000 1.220 33 K CA 0.183 56.251 56.287 -0.365 0.000 0.966 33 K CB 0.771 33.176 32.500 -0.158 0.000 1.049 33 K HN 0.168 nan 8.250 nan 0.000 0.554 34 V N 2.700 122.249 119.914 -0.608 0.000 2.394 34 V HA 0.420 4.540 4.120 -0.000 0.000 0.282 34 V C -0.869 174.848 176.094 -0.629 0.000 1.031 34 V CA -0.583 61.473 62.300 -0.407 0.000 0.881 34 V CB 0.913 32.618 31.823 -0.196 0.000 0.982 34 V HN 0.029 nan 8.190 nan 0.000 0.451 35 F N 1.763 121.710 119.950 -0.005 0.000 2.532 35 F HA 0.470 4.997 4.527 -0.000 0.000 0.321 35 F C 0.081 175.897 175.800 0.026 0.000 1.089 35 F CA -0.954 57.048 58.000 0.004 0.000 0.926 35 F CB 1.575 40.573 39.000 -0.002 0.000 1.168 35 F HN 0.398 nan 8.300 nan 0.000 0.459 36 D N 1.186 121.713 120.400 0.212 0.000 2.316 36 D HA 0.227 4.867 4.640 -0.000 0.000 0.245 36 D C -0.050 176.333 176.300 0.138 0.000 1.171 36 D CA -0.211 53.873 54.000 0.140 0.000 0.856 36 D CB 1.080 41.936 40.800 0.094 0.000 1.090 36 D HN 0.580 nan 8.370 nan 0.000 0.476 37 C N 3.337 122.718 119.300 0.134 0.000 2.855 37 C HA 0.677 5.137 4.460 -0.000 0.000 0.279 37 C C 1.105 176.104 174.990 0.015 0.000 1.270 37 C CA 0.142 59.208 59.018 0.079 0.000 1.702 37 C CB -1.210 26.631 27.740 0.169 0.000 1.949 37 C HN 0.870 nan 8.230 nan 0.000 0.618 38 G N 0.931 109.760 108.800 0.048 0.000 2.661 38 G HA2 0.040 4.000 3.960 -0.000 0.000 0.685 38 G HA3 0.040 4.000 3.960 -0.000 0.000 0.685 38 G C -0.525 174.415 174.900 0.066 0.000 1.298 38 G CA -0.225 44.903 45.100 0.046 0.000 0.855 38 G HN 0.174 nan 8.290 nan 0.000 0.560 39 D N 0.013 120.461 120.400 0.080 0.000 2.733 39 D HA -0.211 4.429 4.640 -0.000 0.000 0.232 39 D C 0.902 177.245 176.300 0.072 0.000 1.161 39 D CA 1.814 55.864 54.000 0.083 0.000 0.653 39 D CB -1.318 39.548 40.800 0.110 0.000 1.052 39 D HN 1.145 nan 8.370 nan 0.000 0.424 40 N N -1.170 117.571 118.700 0.067 0.000 2.740 40 N HA -0.233 4.507 4.740 -0.000 0.000 0.248 40 N C -0.594 174.967 175.510 0.085 0.000 1.062 40 N CA 0.577 53.670 53.050 0.071 0.000 0.704 40 N CB -0.713 37.813 38.487 0.065 0.000 0.968 40 N HN 0.462 nan 8.380 nan 0.000 0.547 41 I N 0.853 121.483 120.570 0.101 0.000 2.466 41 I HA 0.375 4.545 4.170 -0.000 0.000 0.289 41 I C 0.317 176.516 176.117 0.137 0.000 1.026 41 I CA -1.064 60.312 61.300 0.127 0.000 1.078 41 I CB 1.765 39.874 38.000 0.181 0.000 1.249 41 I HN -0.194 nan 8.210 nan 0.000 0.429 42 V N 4.190 124.173 119.914 0.115 0.000 2.581 42 V HA 0.750 4.870 4.120 -0.000 0.000 0.303 42 V C -0.399 175.753 176.094 0.096 0.000 1.041 42 V CA -0.635 61.731 62.300 0.110 0.000 0.907 42 V CB 1.850 33.723 31.823 0.082 0.000 0.994 42 V HN 0.892 nan 8.190 nan 0.000 0.442 43 M N 3.387 123.053 119.600 0.110 0.000 2.531 43 M HA 0.781 5.261 4.480 -0.000 0.000 0.286 43 M C -1.331 175.031 176.300 0.103 0.000 1.232 43 M CA -0.249 55.088 55.300 0.063 0.000 0.877 43 M CB 2.397 34.994 32.600 -0.006 0.000 1.726 43 M HN 0.925 nan 8.290 nan 0.000 0.463 44 S N 2.224 117.953 115.700 0.049 0.000 2.649 44 S HA 0.809 5.279 4.470 -0.000 0.000 0.274 44 S C -1.541 173.066 174.600 0.012 0.000 1.176 44 S CA -0.368 57.866 58.200 0.057 0.000 0.988 44 S CB 1.602 64.805 63.200 0.005 0.000 1.071 44 S HN 0.916 nan 8.310 nan 0.000 0.478 45 A N 4.943 127.776 122.820 0.022 0.000 2.511 45 A HA 0.492 4.812 4.320 -0.000 0.000 0.340 45 A C 0.011 177.601 177.584 0.010 0.000 1.396 45 A CA -0.687 51.343 52.037 -0.013 0.000 0.887 45 A CB 0.019 18.979 19.000 -0.067 0.000 1.145 45 A HN 0.795 nan 8.150 nan 0.000 0.497 46 N N 1.741 120.441 118.700 -0.000 0.000 2.508 46 N HA 0.588 5.328 4.740 -0.000 0.000 0.285 46 N C 0.726 176.245 175.510 0.014 0.000 1.144 46 N CA 1.146 54.195 53.050 -0.000 0.000 0.978 46 N CB 1.513 39.976 38.487 -0.040 0.000 1.180 46 N HN 0.826 nan 8.380 nan 0.000 0.484 47 G N 2.273 111.094 108.800 0.035 0.000 1.844 47 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.177 47 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.177 47 G C -1.089 173.936 174.900 0.208 0.000 1.010 47 G CA -0.537 44.595 45.100 0.053 0.000 1.257 47 G HN 0.507 nan 8.290 nan 0.000 0.428 48 F N 3.972 123.999 119.950 0.129 0.000 2.405 48 F HA 0.713 5.240 4.527 -0.000 0.000 0.358 48 F C 1.506 177.395 175.800 0.148 0.000 1.151 48 F CA -0.187 57.942 58.000 0.214 0.000 1.161 48 F CB 0.823 40.064 39.000 0.401 0.000 1.245 48 F HN 0.832 nan 8.300 nan 0.000 0.545 49 A N 5.482 128.211 122.820 -0.152 0.000 1.927 49 A HA -0.200 4.120 4.320 -0.000 0.000 0.220 49 A C 2.389 179.732 177.584 -0.402 0.000 1.185 49 A CA 2.250 54.156 52.037 -0.218 0.000 0.639 49 A CB -1.275 17.660 19.000 -0.108 0.000 0.820 49 A HN 0.957 nan 8.150 nan 0.000 0.451 50 A N -0.382 121.940 122.820 -0.831 0.000 1.883 50 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 50 A C 1.833 179.179 177.584 -0.396 0.000 1.186 50 A CA 2.114 53.775 52.037 -0.627 0.000 0.624 50 A CB -0.642 17.912 19.000 -0.744 0.000 0.822 50 A HN 0.482 nan 8.150 nan 0.000 0.444 51 D N -0.628 119.514 120.400 -0.429 0.000 2.117 51 D HA -0.024 4.616 4.640 -0.000 0.000 0.198 51 D C 2.134 178.418 176.300 -0.026 0.000 0.982 51 D CA 1.374 55.415 54.000 0.068 0.000 0.828 51 D CB -0.732 40.335 40.800 0.445 0.000 0.967 51 D HN 0.407 nan 8.370 nan 0.000 0.464 52 G N 0.690 109.445 108.800 -0.075 0.000 2.442 52 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.219 52 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.219 52 G C 1.290 176.110 174.900 -0.134 0.000 1.141 52 G CA 0.874 45.923 45.100 -0.084 0.000 0.763 52 G HN 0.153 nan 8.290 nan 0.000 0.554 53 D N 0.858 121.171 120.400 -0.145 0.000 2.123 53 D HA 0.043 4.683 4.640 -0.000 0.000 0.200 53 D C 2.834 179.020 176.300 -0.189 0.000 0.976 53 D CA 1.097 54.991 54.000 -0.177 0.000 0.831 53 D CB -0.522 40.189 40.800 -0.149 0.000 0.974 53 D HN 0.282 nan 8.370 nan 0.000 0.469 54 A N 0.829 123.558 122.820 -0.151 0.000 1.883 54 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 54 A C 2.155 179.587 177.584 -0.253 0.000 1.186 54 A CA 1.187 53.150 52.037 -0.123 0.000 0.624 54 A CB -0.870 18.152 19.000 0.035 0.000 0.822 54 A HN 0.224 nan 8.150 nan 0.000 0.444 55 L N -0.128 120.825 121.223 -0.449 0.000 1.955 55 L HA -0.138 4.202 4.340 -0.000 0.000 0.213 55 L C 2.519 179.223 176.870 -0.276 0.000 1.072 55 L CA 2.139 56.647 54.840 -0.554 0.000 0.755 55 L CB -0.686 40.991 42.059 -0.638 0.000 0.888 55 L HN 0.183 nan 8.230 nan 0.000 0.432 56 V N -0.166 119.611 119.914 -0.228 0.000 2.324 56 V HA -0.388 3.732 4.120 -0.000 0.000 0.250 56 V C 2.645 178.652 176.094 -0.144 0.000 1.060 56 V CA 2.289 64.495 62.300 -0.157 0.000 1.042 56 V CB -0.745 30.917 31.823 -0.269 0.000 0.650 56 V HN 0.524 nan 8.190 nan 0.000 0.450 57 K N -0.207 120.075 120.400 -0.197 0.000 2.063 57 K HA -0.232 4.088 4.320 -0.000 0.000 0.208 57 K C 2.378 178.919 176.600 -0.099 0.000 1.048 57 K CA 1.780 57.972 56.287 -0.159 0.000 0.928 57 K CB -0.153 32.260 32.500 -0.146 0.000 0.713 57 K HN 0.258 nan 8.250 nan 0.000 0.442 58 R N -0.689 119.759 120.500 -0.086 0.000 2.092 58 R HA -0.106 4.234 4.340 -0.000 0.000 0.231 58 R C 2.105 178.399 176.300 -0.011 0.000 1.119 58 R CA 1.477 57.551 56.100 -0.043 0.000 0.970 58 R CB -0.313 29.955 30.300 -0.054 0.000 0.864 58 R HN 0.241 nan 8.270 nan 0.000 0.440 59 F N 1.341 121.195 119.950 -0.159 0.000 2.113 59 F HA -0.084 4.443 4.527 -0.000 0.000 0.297 59 F C 1.680 177.406 175.800 -0.123 0.000 1.103 59 F CA 1.525 59.433 58.000 -0.152 0.000 1.248 59 F CB -0.148 38.735 39.000 -0.195 0.000 0.999 59 F HN -0.157 nan 8.300 nan 0.000 0.475 60 K N 0.182 120.400 120.400 -0.302 0.000 2.113 60 K HA -0.261 4.059 4.320 -0.000 0.000 0.208 60 K C 2.134 178.542 176.600 -0.319 0.000 1.047 60 K CA 1.485 57.547 56.287 -0.375 0.000 0.928 60 K CB -0.522 31.862 32.500 -0.194 0.000 0.716 60 K HN 0.365 nan 8.250 nan 0.000 0.446 61 N N 0.383 118.976 118.700 -0.179 0.000 2.244 61 N HA -0.134 4.606 4.740 -0.000 0.000 0.183 61 N C 1.771 177.280 175.510 -0.002 0.000 1.016 61 N CA 0.978 53.998 53.050 -0.051 0.000 0.866 61 N CB 0.076 38.592 38.487 0.049 0.000 0.980 61 N HN 0.013 nan 8.380 nan 0.000 0.430 62 S N -0.168 115.462 115.700 -0.116 0.000 2.402 62 S HA -0.029 4.441 4.470 -0.000 0.000 0.229 62 S C 2.015 176.499 174.600 -0.193 0.000 1.021 62 S CA 0.778 58.929 58.200 -0.082 0.000 0.974 62 S CB -0.111 63.023 63.200 -0.110 0.000 0.800 62 S HN 0.179 nan 8.310 nan 0.000 0.484 63 V N 1.841 121.472 119.914 -0.472 0.000 2.358 63 V HA -0.117 4.003 4.120 -0.000 0.000 0.246 63 V C 2.491 178.238 176.094 -0.578 0.000 1.047 63 V CA 1.992 63.947 62.300 -0.575 0.000 1.035 63 V CB -0.618 30.810 31.823 -0.659 0.000 0.658 63 V HN 0.492 nan 8.190 nan 0.000 0.452 64 K N -1.032 119.105 120.400 -0.438 0.000 2.032 64 K HA -0.246 4.074 4.320 -0.000 0.000 0.209 64 K C 1.983 178.159 176.600 -0.707 0.000 1.048 64 K CA 2.236 58.188 56.287 -0.558 0.000 0.927 64 K CB -0.267 31.931 32.500 -0.503 0.000 0.712 64 K HN 0.530 nan 8.250 nan 0.000 0.441 65 W N -0.324 120.810 121.300 -0.276 0.000 2.467 65 W HA -0.103 4.557 4.660 -0.000 0.000 0.275 65 W C 2.009 178.508 176.519 -0.033 0.000 1.239 65 W CA 0.627 57.935 57.345 -0.061 0.000 1.266 65 W CB -0.354 29.133 29.460 0.045 0.000 1.112 65 W HN 0.199 nan 8.180 nan 0.000 0.576 66 Y N 0.140 120.399 120.300 -0.069 0.000 2.274 66 Y HA -0.305 4.245 4.550 -0.000 0.000 0.290 66 Y C 2.525 178.390 175.900 -0.059 0.000 1.145 66 Y CA 2.066 60.113 58.100 -0.088 0.000 1.203 66 Y CB -0.578 37.753 38.460 -0.216 0.000 0.984 66 Y HN -0.038 nan 8.280 nan 0.000 0.533 67 H N -1.421 117.625 119.070 -0.040 0.000 2.363 67 H HA -0.104 4.452 4.556 -0.000 0.000 0.301 67 H C 2.072 177.356 175.328 -0.073 0.000 1.074 67 H CA 1.485 57.461 56.048 -0.121 0.000 1.354 67 H CB -0.836 28.792 29.762 -0.224 0.000 1.397 67 H HN 0.301 nan 8.280 nan 0.000 0.516 68 F N 1.883 121.828 119.950 -0.009 0.000 2.026 68 F HA -0.160 4.367 4.527 -0.000 0.000 0.296 68 F C 1.810 177.601 175.800 -0.016 0.000 1.133 68 F CA 1.085 59.046 58.000 -0.065 0.000 1.188 68 F CB -0.906 37.984 39.000 -0.184 0.000 0.968 68 F HN 0.089 nan 8.300 nan 0.000 0.476 69 D N 0.241 120.793 120.400 0.252 0.000 2.404 69 D HA -0.154 4.486 4.640 -0.000 0.000 0.256 69 D C 0.294 176.574 176.300 -0.034 0.000 1.189 69 D CA 0.585 54.652 54.000 0.111 0.000 0.965 69 D CB -1.279 39.589 40.800 0.113 0.000 0.901 69 D HN 0.434 nan 8.370 nan 0.000 0.517 70 N N 0.934 119.619 118.700 -0.026 0.000 2.610 70 N HA -0.018 4.721 4.740 -0.000 0.000 0.309 70 N C -0.581 174.928 175.510 -0.001 0.000 1.536 70 N CA -0.255 52.795 53.050 -0.000 0.000 0.954 70 N CB 0.348 38.829 38.487 -0.010 0.000 1.310 70 N HN -0.115 nan 8.380 nan 0.000 0.502 71 D N 0.437 120.851 120.400 0.023 0.000 3.039 71 D HA -0.219 4.421 4.640 -0.000 0.000 0.222 71 D C 0.059 176.368 176.300 0.015 0.000 1.179 71 D CA 1.052 55.023 54.000 -0.047 0.000 0.880 71 D CB -0.407 40.308 40.800 -0.142 0.000 1.115 71 D HN 0.567 nan 8.370 nan 0.000 0.416 72 K N 1.592 122.052 120.400 0.099 0.000 2.485 72 K HA -0.002 4.318 4.320 -0.000 0.000 0.277 72 K C 0.416 177.227 176.600 0.351 0.000 0.990 72 K CA 0.064 56.442 56.287 0.152 0.000 0.994 72 K CB 0.684 33.240 32.500 0.094 0.000 0.906 72 K HN -0.007 nan 8.250 nan 0.000 0.488 73 K N 4.237 124.784 120.400 0.245 0.000 2.350 73 K HA 0.026 4.346 4.320 -0.000 0.000 0.279 73 K C -0.576 176.167 176.600 0.238 0.000 1.027 73 K CA -0.490 55.945 56.287 0.246 0.000 0.969 73 K CB 0.479 33.054 32.500 0.125 0.000 0.954 73 K HN 0.429 nan 8.250 nan 0.000 0.474 74 L N 4.854 126.135 121.223 0.097 0.000 2.278 74 L HA 0.142 4.482 4.340 -0.000 0.000 0.287 74 L C -0.420 176.402 176.870 -0.080 0.000 1.072 74 L CA 0.385 55.096 54.840 -0.215 0.000 0.819 74 L CB 0.705 42.494 42.059 -0.451 0.000 1.176 74 L HN 0.747 nan 8.230 nan 0.000 0.435 75 S N 3.835 119.500 115.700 -0.058 0.000 2.576 75 S HA 0.078 4.548 4.470 -0.000 0.000 0.276 75 S C 1.351 175.933 174.600 -0.031 0.000 1.339 75 S CA -0.469 57.727 58.200 -0.007 0.000 1.039 75 S CB 0.649 63.861 63.200 0.019 0.000 0.902 75 S HN 0.692 nan 8.310 nan 0.000 0.516 76 I N 2.421 122.996 120.570 0.008 0.000 2.194 76 I HA -0.289 3.881 4.170 -0.000 0.000 0.246 76 I C 2.275 178.283 176.117 -0.183 0.000 1.093 76 I CA 2.026 63.315 61.300 -0.018 0.000 1.355 76 I CB -0.814 37.252 38.000 0.109 0.000 1.046 76 I HN 0.926 nan 8.210 nan 0.000 0.413 77 N N -0.395 118.247 118.700 -0.096 0.000 2.120 77 N HA -0.174 4.566 4.740 -0.000 0.000 0.188 77 N C 1.769 177.186 175.510 -0.155 0.000 1.024 77 N CA 1.882 54.847 53.050 -0.141 0.000 0.852 77 N CB -0.872 37.647 38.487 0.053 0.000 1.003 77 N HN 0.333 nan 8.380 nan 0.000 0.424 78 S N 1.019 116.659 115.700 -0.100 0.000 2.382 78 S HA 0.054 4.524 4.470 -0.000 0.000 0.228 78 S C 2.236 176.757 174.600 -0.132 0.000 1.027 78 S CA 1.022 59.161 58.200 -0.101 0.000 0.991 78 S CB -0.381 62.742 63.200 -0.127 0.000 0.823 78 S HN 0.664 nan 8.310 nan 0.000 0.469 79 A N 1.708 124.446 122.820 -0.137 0.000 1.877 79 A HA 0.106 4.426 4.320 -0.000 0.000 0.216 79 A C 2.382 179.832 177.584 -0.225 0.000 1.186 79 A CA 1.703 53.704 52.037 -0.060 0.000 0.620 79 A CB -1.204 17.809 19.000 0.023 0.000 0.822 79 A HN 0.508 nan 8.150 nan 0.000 0.443 80 A N -0.083 122.520 122.820 -0.360 0.000 1.883 80 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 80 A C 2.199 179.477 177.584 -0.510 0.000 1.186 80 A CA 2.409 54.184 52.037 -0.437 0.000 0.624 80 A CB -0.482 17.938 19.000 -0.967 0.000 0.822 80 A HN 0.486 nan 8.150 nan 0.000 0.444 81 R N 0.601 120.901 120.500 -0.333 0.000 2.081 81 R HA -0.104 4.236 4.340 -0.000 0.000 0.235 81 R C 1.993 178.307 176.300 0.024 0.000 1.131 81 R CA 2.049 58.085 56.100 -0.107 0.000 0.960 81 R CB -1.006 29.333 30.300 0.066 0.000 0.856 81 R HN 0.732 nan 8.270 nan 0.000 0.436 82 N N -0.104 118.582 118.700 -0.023 0.000 2.084 82 N HA -0.146 4.594 4.740 -0.000 0.000 0.190 82 N C 1.754 177.278 175.510 0.022 0.000 1.030 82 N CA 1.759 54.830 53.050 0.036 0.000 0.849 82 N CB -0.060 38.456 38.487 0.049 0.000 1.012 82 N HN 0.268 nan 8.380 nan 0.000 0.423 83 I N 1.119 121.595 120.570 -0.157 0.000 2.264 83 I HA -0.290 3.880 4.170 -0.000 0.000 0.248 83 I C 2.722 178.726 176.117 -0.188 0.000 1.111 83 I CA 1.013 62.109 61.300 -0.339 0.000 1.382 83 I CB -0.420 37.044 38.000 -0.892 0.000 1.060 83 I HN 0.369 nan 8.210 nan 0.000 0.418 84 Q N 0.599 120.360 119.800 -0.064 0.000 2.096 84 Q HA -0.277 4.063 4.340 -0.000 0.000 0.204 84 Q C 2.108 178.134 176.000 0.043 0.000 0.982 84 Q CA 1.975 57.821 55.803 0.071 0.000 0.850 84 Q CB -0.063 28.741 28.738 0.110 0.000 0.901 84 Q HN 0.565 nan 8.270 nan 0.000 0.422 85 H N -0.087 119.021 119.070 0.063 0.000 2.363 85 H HA -0.031 4.525 4.556 -0.000 0.000 0.301 85 H C 1.957 177.347 175.328 0.104 0.000 1.074 85 H CA 1.521 57.627 56.048 0.098 0.000 1.354 85 H CB -0.015 29.785 29.762 0.065 0.000 1.397 85 H HN 0.189 nan 8.280 nan 0.000 0.516 86 L N -0.201 121.118 121.223 0.160 0.000 2.012 86 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 86 L C 2.120 179.095 176.870 0.175 0.000 1.073 86 L CA 1.214 56.130 54.840 0.126 0.000 0.748 86 L CB -0.445 41.629 42.059 0.026 0.000 0.891 86 L HN 0.273 nan 8.230 nan 0.000 0.431 87 L N -1.860 119.437 121.223 0.123 0.000 2.005 87 L HA -0.273 4.067 4.340 -0.000 0.000 0.207 87 L C 2.525 179.461 176.870 0.111 0.000 1.072 87 L CA 1.405 56.349 54.840 0.174 0.000 0.744 87 L CB -0.667 41.460 42.059 0.114 0.000 0.895 87 L HN 0.161 nan 8.230 nan 0.000 0.433 88 Y N 0.851 121.151 120.300 0.000 0.000 2.483 88 Y HA -0.147 4.403 4.550 -0.000 0.000 0.291 88 Y C 2.226 178.091 175.900 -0.058 0.000 1.143 88 Y CA 1.080 59.141 58.100 -0.064 0.000 1.289 88 Y CB -0.321 38.070 38.460 -0.115 0.000 0.983 88 Y HN 0.120 nan 8.280 nan 0.000 0.556 89 G N -0.538 108.320 108.800 0.097 0.000 2.559 89 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.216 89 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.216 89 G C 1.195 176.084 174.900 -0.019 0.000 1.126 89 G CA 0.381 45.530 45.100 0.080 0.000 0.778 89 G HN 0.314 nan 8.290 nan 0.000 0.543 90 K N -0.257 120.078 120.400 -0.108 0.000 2.896 90 K HA 0.191 4.511 4.320 -0.000 0.000 0.210 90 K C 1.585 178.032 176.600 -0.255 0.000 1.116 90 K CA -0.533 55.653 56.287 -0.168 0.000 1.050 90 K CB 0.731 33.035 32.500 -0.327 0.000 0.812 90 K HN 0.022 nan 8.250 nan 0.000 0.462 91 R N 0.377 120.567 120.500 -0.517 0.000 2.170 91 R HA -0.115 4.225 4.340 -0.000 0.000 0.242 91 R C 0.553 176.392 176.300 -0.769 0.000 1.145 91 R CA 1.833 57.383 56.100 -0.916 0.000 0.984 91 R CB -0.155 29.126 30.300 -1.698 0.000 0.869 91 R HN 0.117 nan 8.270 nan 0.000 0.455 92 F N -1.631 118.278 119.950 -0.068 0.000 2.639 92 F HA 0.340 4.867 4.527 -0.000 0.000 0.302 92 F C -0.101 175.781 175.800 0.137 0.000 1.097 92 F CA -0.335 57.671 58.000 0.011 0.000 1.294 92 F CB 0.554 39.552 39.000 -0.003 0.000 1.027 92 F HN -0.103 nan 8.300 nan 0.000 0.550 93 F N 1.600 121.576 119.950 0.043 0.000 3.015 93 F HA 0.372 4.899 4.527 -0.000 0.000 0.415 93 F C -3.136 172.655 175.800 -0.015 0.000 1.185 93 F CA -3.211 54.822 58.000 0.055 0.000 1.188 93 F CB -0.087 38.925 39.000 0.020 0.000 2.558 93 F HN -0.197 nan 8.300 nan 0.000 0.587 94 P HA 0.058 nan 4.420 nan 0.000 0.269 94 P C -0.928 176.406 177.300 0.057 0.000 1.217 94 P CA 0.453 63.569 63.100 0.026 0.000 0.783 94 P CB 0.445 32.204 31.700 0.100 0.000 0.898 95 Y N 0.274 120.651 120.300 0.129 0.000 2.539 95 Y HA 0.101 4.651 4.550 -0.000 0.000 0.352 95 Y C 0.783 176.854 175.900 0.285 0.000 1.004 95 Y CA -0.143 58.062 58.100 0.175 0.000 1.278 95 Y CB -0.090 38.405 38.460 0.059 0.000 1.136 95 Y HN 0.348 nan 8.280 nan 0.000 0.528 96 Y N 5.513 126.076 120.300 0.438 0.000 2.758 96 Y HA 0.307 4.857 4.550 -0.000 0.000 0.351 96 Y C -0.159 175.898 175.900 0.262 0.000 1.214 96 Y CA -0.811 57.442 58.100 0.255 0.000 1.983 96 Y CB -0.817 37.740 38.460 0.162 0.000 2.062 96 Y HN 0.302 nan 8.280 nan 0.000 0.416 97 V N 0.201 120.160 119.914 0.074 0.000 3.114 97 V HA 0.438 4.558 4.120 -0.000 0.000 0.308 97 V C -1.184 174.943 176.094 0.055 0.000 1.168 97 V CA -1.115 61.200 62.300 0.026 0.000 1.015 97 V CB 1.954 33.825 31.823 0.081 0.000 1.050 97 V HN 0.394 nan 8.190 nan 0.000 0.433 98 H N 2.228 121.265 119.070 -0.055 0.000 2.623 98 H HA 0.681 5.237 4.556 -0.000 0.000 0.299 98 H C -0.355 174.991 175.328 0.030 0.000 1.052 98 H CA 0.412 56.456 56.048 -0.005 0.000 1.231 98 H CB 0.959 30.706 29.762 -0.024 0.000 1.389 98 H HN 1.158 nan 8.280 nan 0.000 0.469 99 T N 5.514 120.319 114.554 0.417 0.000 2.867 99 T HA 0.625 4.975 4.350 -0.000 0.000 0.282 99 T C -0.127 174.803 174.700 0.383 0.000 1.000 99 T CA -0.672 61.554 62.100 0.209 0.000 1.042 99 T CB 0.205 69.029 68.868 -0.074 0.000 0.973 99 T HN 0.545 nan 8.240 nan 0.000 0.465 100 I N 5.059 125.739 120.570 0.185 0.000 2.647 100 I HA 0.574 4.744 4.170 -0.000 0.000 0.295 100 I C -0.386 175.827 176.117 0.159 0.000 1.078 100 I CA -1.364 60.073 61.300 0.229 0.000 1.048 100 I CB 2.170 40.218 38.000 0.080 0.000 1.239 100 I HN 0.725 nan 8.210 nan 0.000 0.421 101 I N 1.838 122.543 120.570 0.226 0.000 2.828 101 I HA 0.995 5.165 4.170 -0.000 0.000 0.302 101 I C -0.931 175.286 176.117 0.166 0.000 1.101 101 I CA -0.620 60.762 61.300 0.136 0.000 1.031 101 I CB 2.273 40.308 38.000 0.058 0.000 1.231 101 I HN 0.592 nan 8.210 nan 0.000 0.427 102 A N 2.683 125.576 122.820 0.122 0.000 2.515 102 A HA 1.057 5.377 4.320 -0.000 0.000 0.296 102 A C -0.291 177.357 177.584 0.107 0.000 1.094 102 A CA -0.113 51.991 52.037 0.112 0.000 0.718 102 A CB 1.607 20.653 19.000 0.076 0.000 1.307 102 A HN 1.547 nan 8.150 nan 0.000 0.408 103 G N -0.911 107.945 108.800 0.094 0.000 2.356 103 G HA2 0.509 4.469 3.960 -0.000 0.000 0.281 103 G HA3 0.509 4.469 3.960 -0.000 0.000 0.281 103 G C -1.976 172.963 174.900 0.065 0.000 1.246 103 G CA -0.593 44.559 45.100 0.086 0.000 0.889 103 G HN 0.967 nan 8.290 nan 0.000 0.486 104 L N 1.609 122.872 121.223 0.066 0.000 2.346 104 L HA 0.460 4.800 4.340 -0.000 0.000 0.276 104 L C -0.077 176.828 176.870 0.060 0.000 1.006 104 L CA -1.088 53.779 54.840 0.046 0.000 0.817 104 L CB 1.926 44.013 42.059 0.046 0.000 1.272 104 L HN 0.836 nan 8.230 nan 0.000 0.421 105 D N 0.595 121.025 120.400 0.050 0.000 2.325 105 D HA -0.030 4.610 4.640 -0.000 0.000 0.262 105 D C 0.268 176.597 176.300 0.049 0.000 1.263 105 D CA -0.326 53.714 54.000 0.066 0.000 1.020 105 D CB 0.463 41.296 40.800 0.055 0.000 1.117 105 D HN 0.481 nan 8.370 nan 0.000 0.545 106 E N -0.390 119.840 120.200 0.049 0.000 2.335 106 E HA 0.037 4.387 4.350 -0.000 0.000 0.191 106 E C -0.698 175.921 176.600 0.031 0.000 1.150 106 E CA -0.130 56.295 56.400 0.042 0.000 1.001 106 E CB -0.289 29.438 29.700 0.044 0.000 1.127 106 E HN 0.150 nan 8.360 nan 0.000 0.462 107 K N -1.656 118.733 120.400 -0.019 0.000 7.654 107 K HA -0.086 4.234 4.320 -0.000 0.000 0.627 107 K C 0.027 176.574 176.600 -0.088 0.000 2.541 107 K CA 0.587 56.835 56.287 -0.066 0.000 1.972 107 K CB -1.234 31.217 32.500 -0.082 0.000 2.454 107 K HN 0.355 nan 8.250 nan 0.000 0.316 108 G N 0.473 109.171 108.800 -0.170 0.000 2.432 108 G HA2 0.467 4.427 3.960 -0.000 0.000 0.239 108 G HA3 0.467 4.427 3.960 -0.000 0.000 0.239 108 G C -0.366 174.431 174.900 -0.172 0.000 1.291 108 G CA 0.364 45.339 45.100 -0.209 0.000 0.863 108 G HN 0.853 nan 8.290 nan 0.000 0.560 109 A N 1.121 123.878 122.820 -0.105 0.000 2.488 109 A HA 0.711 5.031 4.320 -0.000 0.000 0.298 109 A C -1.023 176.532 177.584 -0.048 0.000 1.044 109 A CA -0.483 51.499 52.037 -0.092 0.000 0.693 109 A CB 2.102 21.109 19.000 0.011 0.000 1.272 109 A HN 1.140 nan 8.150 nan 0.000 0.402 110 V N 1.942 121.769 119.914 -0.144 0.000 2.709 110 V HA 0.546 4.666 4.120 -0.000 0.000 0.308 110 V C -1.536 174.450 176.094 -0.181 0.000 1.062 110 V CA -0.426 61.839 62.300 -0.059 0.000 0.901 110 V CB 1.716 33.505 31.823 -0.057 0.000 1.003 110 V HN 0.821 nan 8.190 nan 0.000 0.425 111 Y N 2.101 122.399 120.300 -0.004 0.000 2.391 111 Y HA 0.632 5.182 4.550 -0.000 0.000 0.341 111 Y C 0.331 176.185 175.900 -0.077 0.000 0.965 111 Y CA -0.436 57.614 58.100 -0.083 0.000 1.067 111 Y CB 2.392 40.791 38.460 -0.102 0.000 1.199 111 Y HN 0.649 nan 8.280 nan 0.000 0.450 112 S N 3.404 119.080 115.700 -0.041 0.000 2.500 112 S HA 0.816 5.286 4.470 -0.000 0.000 0.301 112 S C -1.279 173.254 174.600 -0.112 0.000 1.092 112 S CA -0.486 57.785 58.200 0.117 0.000 1.030 112 S CB 0.720 64.050 63.200 0.217 0.000 1.031 112 S HN 0.364 nan 8.310 nan 0.000 0.483 113 F N 1.200 121.248 119.950 0.163 0.000 2.572 113 F HA 0.623 5.150 4.527 -0.000 0.000 0.342 113 F C 0.585 176.351 175.800 -0.056 0.000 1.064 113 F CA -1.083 56.968 58.000 0.085 0.000 1.008 113 F CB 0.805 39.841 39.000 0.061 0.000 1.303 113 F HN 0.551 nan 8.300 nan 0.000 0.492 114 D N 0.005 120.525 120.400 0.201 0.000 2.326 114 D HA 0.392 5.032 4.640 -0.000 0.000 0.251 114 D C -1.947 174.409 176.300 0.093 0.000 1.023 114 D CA -2.199 51.836 54.000 0.059 0.000 0.966 114 D CB 1.791 42.641 40.800 0.084 0.000 1.156 114 D HN 0.054 nan 8.370 nan 0.000 0.494 115 P HA -0.056 nan 4.420 nan 0.000 0.226 115 P C 0.671 178.026 177.300 0.092 0.000 1.153 115 P CA 0.784 63.931 63.100 0.078 0.000 0.777 115 P CB 0.268 32.004 31.700 0.060 0.000 0.794 116 V N -6.153 113.805 119.914 0.073 0.000 3.319 116 V HA 0.637 4.757 4.120 -0.000 0.000 0.317 116 V C 1.296 177.492 176.094 0.169 0.000 1.411 116 V CA 0.426 62.750 62.300 0.039 0.000 1.112 116 V CB -0.346 31.439 31.823 -0.063 0.000 1.031 116 V HN 0.251 nan 8.190 nan 0.000 0.448 117 G N -0.115 108.816 108.800 0.217 0.000 2.253 117 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.209 117 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.209 117 G C 0.387 175.494 174.900 0.345 0.000 0.997 117 G CA 0.128 45.410 45.100 0.303 0.000 0.640 117 G HN 0.769 nan 8.290 nan 0.000 0.496 118 S N 0.791 116.631 115.700 0.234 0.000 2.549 118 S HA 0.554 5.024 4.470 -0.000 0.000 0.286 118 S C -0.111 174.602 174.600 0.188 0.000 1.314 118 S CA 0.585 58.877 58.200 0.153 0.000 1.062 118 S CB 0.010 63.243 63.200 0.055 0.000 0.865 118 S HN 1.456 nan 8.310 nan 0.000 0.498 119 Y N 1.347 121.591 120.300 -0.094 0.000 2.571 119 Y HA 0.852 5.402 4.550 -0.000 0.000 0.341 119 Y C -0.872 174.910 175.900 -0.197 0.000 1.076 119 Y CA -1.168 56.755 58.100 -0.294 0.000 1.029 119 Y CB 1.233 39.304 38.460 -0.648 0.000 1.308 119 Y HN 0.465 nan 8.280 nan 0.000 0.461 120 E N 1.557 121.669 120.200 -0.146 0.000 2.356 120 E HA 0.425 4.775 4.350 -0.000 0.000 0.275 120 E C -1.616 174.886 176.600 -0.163 0.000 0.904 120 E CA -0.971 55.325 56.400 -0.174 0.000 0.757 120 E CB 2.136 31.741 29.700 -0.159 0.000 1.232 120 E HN 0.744 nan 8.360 nan 0.000 0.442 121 R N 1.813 122.145 120.500 -0.278 0.000 2.410 121 R HA 0.443 4.783 4.340 -0.000 0.000 0.288 121 R C -0.587 175.505 176.300 -0.346 0.000 1.051 121 R CA 0.005 55.743 56.100 -0.603 0.000 1.021 121 R CB 0.682 30.572 30.300 -0.685 0.000 1.032 121 R HN 0.586 nan 8.270 nan 0.000 0.481 122 E N 1.550 121.558 120.200 -0.320 0.000 2.429 122 E HA 0.036 4.386 4.350 -0.000 0.000 0.276 122 E C -0.472 176.034 176.600 -0.157 0.000 0.953 122 E CA -0.781 55.507 56.400 -0.186 0.000 0.787 122 E CB 1.922 31.549 29.700 -0.122 0.000 1.307 122 E HN 0.495 nan 8.360 nan 0.000 0.458 123 Q N 0.173 119.911 119.800 -0.104 0.000 2.049 123 Q HA 0.003 4.343 4.340 -0.000 0.000 0.198 123 Q C 0.130 176.100 176.000 -0.051 0.000 0.971 123 Q CA 1.368 57.131 55.803 -0.066 0.000 0.833 123 Q CB 0.176 28.905 28.738 -0.016 0.000 0.896 123 Q HN 0.604 nan 8.270 nan 0.000 0.434 124 C N -1.416 117.854 119.300 -0.049 0.000 3.239 124 C HA 0.904 5.364 4.460 -0.000 0.000 0.329 124 C C -1.449 173.528 174.990 -0.023 0.000 1.252 124 C CA -1.279 57.720 59.018 -0.032 0.000 1.323 124 C CB 1.629 29.350 27.740 -0.032 0.000 1.663 124 C HN 0.428 nan 8.230 nan 0.000 0.487 125 R N 1.701 122.201 120.500 -0.000 0.000 2.536 125 R HA 0.755 5.095 4.340 -0.000 0.000 0.269 125 R C -1.127 175.185 176.300 0.019 0.000 1.113 125 R CA 0.415 56.527 56.100 0.020 0.000 0.948 125 R CB 1.183 31.511 30.300 0.047 0.000 1.237 125 R HN 1.951 nan 8.270 nan 0.000 0.441 126 A N 2.037 124.865 122.820 0.014 0.000 2.324 126 A HA 0.868 5.188 4.320 -0.000 0.000 0.330 126 A C -0.383 177.180 177.584 -0.036 0.000 1.165 126 A CA -0.222 51.803 52.037 -0.019 0.000 0.813 126 A CB 1.460 20.435 19.000 -0.041 0.000 1.197 126 A HN 0.909 nan 8.150 nan 0.000 0.484 127 G N -0.547 108.174 108.800 -0.132 0.000 2.612 127 G HA2 0.802 4.762 3.960 -0.000 0.000 0.298 127 G HA3 0.802 4.762 3.960 -0.000 0.000 0.298 127 G C -0.003 174.812 174.900 -0.142 0.000 1.336 127 G CA 0.102 45.064 45.100 -0.231 0.000 0.953 127 G HN 2.267 nan 8.290 nan 0.000 0.482 128 G N -0.429 108.334 108.800 -0.062 0.000 2.447 128 G HA2 0.359 4.319 3.960 -0.000 0.000 0.220 128 G HA3 0.359 4.319 3.960 -0.000 0.000 0.220 128 G C 1.243 176.080 174.900 -0.105 0.000 1.261 128 G CA 0.742 45.799 45.100 -0.071 0.000 1.000 128 G HN 1.967 nan 8.290 nan 0.000 0.515 129 A N -0.418 122.302 122.820 -0.166 0.000 1.859 129 A HA 0.230 4.550 4.320 -0.000 0.000 0.218 129 A C 2.677 179.978 177.584 -0.471 0.000 1.209 129 A CA 4.061 55.895 52.037 -0.337 0.000 0.639 129 A CB -1.057 17.640 19.000 -0.506 0.000 0.835 129 A HN 2.518 nan 8.150 nan 0.000 0.450 130 A N -1.045 121.485 122.820 -0.483 0.000 2.411 130 A HA 0.585 4.905 4.320 -0.000 0.000 0.251 130 A C 1.859 179.324 177.584 -0.199 0.000 1.317 130 A CA 1.041 52.875 52.037 -0.340 0.000 0.904 130 A CB -0.854 17.943 19.000 -0.338 0.000 0.993 130 A HN 1.023 nan 8.150 nan 0.000 0.504 131 A N 0.685 123.418 122.820 -0.146 0.000 1.908 131 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 131 A C 2.446 180.000 177.584 -0.050 0.000 1.181 131 A CA 2.163 54.151 52.037 -0.082 0.000 0.627 131 A CB -0.879 18.105 19.000 -0.026 0.000 0.818 131 A HN 1.010 nan 8.150 nan 0.000 0.445 132 S N -0.751 114.929 115.700 -0.034 0.000 2.447 132 S HA -0.027 4.443 4.470 -0.000 0.000 0.233 132 S C 1.496 176.087 174.600 -0.015 0.000 1.006 132 S CA 1.394 59.587 58.200 -0.011 0.000 0.957 132 S CB -0.342 62.861 63.200 0.005 0.000 0.773 132 S HN 0.266 nan 8.310 nan 0.000 0.507 133 L N 0.616 121.816 121.223 -0.039 0.000 2.249 133 L HA 0.365 4.705 4.340 -0.000 0.000 0.207 133 L C 2.262 179.099 176.870 -0.056 0.000 1.090 133 L CA 1.031 55.843 54.840 -0.047 0.000 0.802 133 L CB -0.399 41.622 42.059 -0.063 0.000 0.947 133 L HN 0.303 nan 8.230 nan 0.000 0.453 134 I N -1.996 118.530 120.570 -0.073 0.000 2.494 134 I HA -0.153 4.017 4.170 -0.000 0.000 0.250 134 I C 2.259 178.409 176.117 0.055 0.000 1.112 134 I CA 0.360 61.642 61.300 -0.030 0.000 1.438 134 I CB -0.179 37.747 38.000 -0.123 0.000 1.111 134 I HN 0.171 nan 8.210 nan 0.000 0.431 135 M N 0.777 120.384 119.600 0.012 0.000 2.088 135 M HA -0.158 4.322 4.480 -0.000 0.000 0.256 135 M C -0.202 176.113 176.300 0.025 0.000 1.071 135 M CA 2.384 57.692 55.300 0.013 0.000 1.097 135 M CB -2.477 30.124 32.600 0.001 0.000 1.315 135 M HN 0.018 nan 8.290 nan 0.000 0.406 136 P HA -0.188 nan 4.420 nan 0.000 0.216 136 P C 1.651 178.999 177.300 0.079 0.000 1.150 136 P CA 1.166 64.292 63.100 0.043 0.000 0.843 136 P CB -0.360 31.368 31.700 0.047 0.000 0.787 137 F N 0.050 119.966 119.950 -0.056 0.000 2.102 137 F HA -0.159 4.368 4.527 -0.000 0.000 0.298 137 F C 1.830 177.584 175.800 -0.076 0.000 1.105 137 F CA 1.394 59.358 58.000 -0.060 0.000 1.239 137 F CB -1.082 37.879 39.000 -0.065 0.000 0.991 137 F HN -0.252 nan 8.300 nan 0.000 0.474 138 L N 0.522 121.676 121.223 -0.114 0.000 2.131 138 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 138 L C 2.113 178.836 176.870 -0.245 0.000 1.092 138 L CA 1.555 56.249 54.840 -0.244 0.000 0.759 138 L CB -1.308 40.691 42.059 -0.101 0.000 0.903 138 L HN 0.137 nan 8.230 nan 0.000 0.435 139 D N -1.137 119.171 120.400 -0.152 0.000 2.144 139 D HA -0.200 4.440 4.640 -0.000 0.000 0.199 139 D C 1.935 178.127 176.300 -0.181 0.000 0.984 139 D CA 1.069 54.986 54.000 -0.137 0.000 0.834 139 D CB -0.078 40.679 40.800 -0.071 0.000 0.955 139 D HN 0.476 nan 8.370 nan 0.000 0.465 140 N N 0.015 118.604 118.700 -0.186 0.000 2.173 140 N HA -0.108 4.632 4.740 -0.000 0.000 0.184 140 N C 1.433 176.772 175.510 -0.286 0.000 1.025 140 N CA 0.610 53.558 53.050 -0.170 0.000 0.852 140 N CB 0.300 38.734 38.487 -0.089 0.000 0.998 140 N HN 0.019 nan 8.380 nan 0.000 0.427 141 Q N 0.124 119.631 119.800 -0.488 0.000 2.398 141 Q HA 0.084 4.424 4.340 -0.000 0.000 0.204 141 Q C 1.756 177.335 176.000 -0.702 0.000 0.932 141 Q CA 0.371 55.842 55.803 -0.555 0.000 0.916 141 Q CB 0.817 29.084 28.738 -0.786 0.000 1.024 141 Q HN 0.300 nan 8.270 nan 0.000 0.504 142 V N 0.798 120.301 119.914 -0.684 0.000 3.048 142 V HA 0.052 4.172 4.120 -0.000 0.000 0.241 142 V C 1.048 176.630 176.094 -0.852 0.000 1.129 142 V CA 0.739 62.621 62.300 -0.696 0.000 1.128 142 V CB 0.156 31.740 31.823 -0.399 0.000 0.849 142 V HN 0.269 nan 8.190 nan 0.000 0.475 143 N N -0.719 117.597 118.700 -0.640 0.000 2.204 143 N HA 0.174 4.914 4.740 -0.000 0.000 0.219 143 N C 0.759 176.094 175.510 -0.291 0.000 1.151 143 N CA 0.090 52.889 53.050 -0.418 0.000 0.867 143 N CB 0.891 39.262 38.487 -0.193 0.000 1.043 143 N HN 0.304 nan 8.380 nan 0.000 0.516 144 F N 0.112 119.990 119.950 -0.119 0.000 2.454 144 F HA -0.385 4.142 4.527 -0.000 0.000 0.636 144 F C 0.632 176.391 175.800 -0.068 0.000 0.602 144 F CA 1.538 59.480 58.000 -0.096 0.000 1.049 144 F CB -1.310 37.638 39.000 -0.086 0.000 1.471 144 F HN 0.117 nan 8.300 nan 0.000 0.254 145 Y N 0.746 121.119 120.300 0.121 0.000 2.446 145 Y HA 0.613 5.163 4.550 -0.000 0.000 0.338 145 Y C 0.117 176.094 175.900 0.128 0.000 1.055 145 Y CA -1.273 56.897 58.100 0.117 0.000 1.101 145 Y CB 0.976 39.479 38.460 0.072 0.000 1.221 145 Y HN 0.075 nan 8.280 nan 0.000 0.460 146 L N 3.499 124.683 121.223 -0.064 0.000 2.436 146 L HA 0.380 4.720 4.340 -0.000 0.000 0.265 146 L C 0.337 177.449 176.870 0.403 0.000 1.168 146 L CA -0.588 54.336 54.840 0.140 0.000 0.815 146 L CB 0.577 42.637 42.059 0.002 0.000 1.109 146 L HN 0.647 nan 8.230 nan 0.000 0.462 147 S N 0.353 116.203 115.700 0.251 0.000 2.654 147 S HA 0.220 4.690 4.470 -0.000 0.000 0.283 147 S C 0.791 175.409 174.600 0.029 0.000 1.180 147 S CA -0.768 57.526 58.200 0.156 0.000 1.021 147 S CB 1.943 65.167 63.200 0.039 0.000 1.018 147 S HN 0.442 nan 8.310 nan 0.000 0.532 148 V N 1.336 120.931 119.914 -0.531 0.000 2.380 148 V HA -0.209 3.911 4.120 -0.000 0.000 0.251 148 V C 2.204 178.204 176.094 -0.158 0.000 1.063 148 V CA 2.585 64.495 62.300 -0.651 0.000 1.055 148 V CB -1.093 30.165 31.823 -0.943 0.000 0.657 148 V HN 0.963 nan 8.190 nan 0.000 0.455 149 E N -0.170 119.962 120.200 -0.115 0.000 2.072 149 E HA -0.207 4.143 4.350 -0.000 0.000 0.191 149 E C 2.125 178.726 176.600 0.003 0.000 0.985 149 E CA 1.383 57.759 56.400 -0.039 0.000 0.801 149 E CB -0.283 29.398 29.700 -0.032 0.000 0.750 149 E HN 0.699 nan 8.360 nan 0.000 0.452 150 E N 0.376 120.591 120.200 0.024 0.000 2.072 150 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 150 E C 1.896 178.528 176.600 0.055 0.000 0.985 150 E CA 0.868 57.292 56.400 0.040 0.000 0.801 150 E CB -0.213 29.518 29.700 0.051 0.000 0.750 150 E HN 0.085 nan 8.360 nan 0.000 0.452 151 V N 1.001 120.979 119.914 0.107 0.000 2.255 151 V HA -0.267 3.853 4.120 -0.000 0.000 0.247 151 V C 2.461 178.614 176.094 0.097 0.000 1.051 151 V CA 2.015 64.398 62.300 0.138 0.000 1.018 151 V CB -0.507 31.500 31.823 0.306 0.000 0.641 151 V HN 0.342 nan 8.190 nan 0.000 0.445 152 I N -0.542 120.075 120.570 0.077 0.000 2.530 152 I HA -0.276 3.894 4.170 -0.000 0.000 0.257 152 I C 2.478 178.586 176.117 -0.015 0.000 1.179 152 I CA 1.501 62.821 61.300 0.033 0.000 1.440 152 I CB -0.410 37.605 38.000 0.025 0.000 1.087 152 I HN 0.352 nan 8.210 nan 0.000 0.440 153 K N 0.653 121.055 120.400 0.004 0.000 2.031 153 K HA -0.072 4.248 4.320 -0.000 0.000 0.205 153 K C 2.095 178.720 176.600 0.042 0.000 1.049 153 K CA 1.098 57.382 56.287 -0.004 0.000 0.939 153 K CB -0.100 32.408 32.500 0.013 0.000 0.717 153 K HN 0.272 nan 8.250 nan 0.000 0.438 154 L N 0.799 122.067 121.223 0.075 0.000 2.083 154 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 154 L C 2.348 179.334 176.870 0.193 0.000 1.083 154 L CA 0.793 55.722 54.840 0.149 0.000 0.752 154 L CB -0.488 41.598 42.059 0.046 0.000 0.899 154 L HN -0.014 nan 8.230 nan 0.000 0.433 155 V N -0.093 119.903 119.914 0.138 0.000 2.295 155 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 155 V C 2.623 178.844 176.094 0.211 0.000 1.049 155 V CA 1.778 64.195 62.300 0.196 0.000 1.024 155 V CB -0.601 31.295 31.823 0.123 0.000 0.648 155 V HN 0.412 nan 8.190 nan 0.000 0.447 156 R N -0.118 120.395 120.500 0.022 0.000 2.081 156 R HA -0.157 4.183 4.340 -0.000 0.000 0.235 156 R C 2.075 178.387 176.300 0.021 0.000 1.131 156 R CA 1.724 57.781 56.100 -0.071 0.000 0.960 156 R CB -0.449 29.681 30.300 -0.284 0.000 0.856 156 R HN 0.499 nan 8.270 nan 0.000 0.436 157 D N -0.026 120.394 120.400 0.035 0.000 2.144 157 D HA -0.066 4.574 4.640 -0.000 0.000 0.200 157 D C 1.891 178.157 176.300 -0.057 0.000 0.978 157 D CA 1.075 55.075 54.000 0.000 0.000 0.833 157 D CB -0.142 40.688 40.800 0.051 0.000 0.961 157 D HN -0.006 nan 8.370 nan 0.000 0.470 158 S N -0.311 115.415 115.700 0.044 0.000 2.368 158 S HA -0.117 4.353 4.470 -0.000 0.000 0.225 158 S C 1.683 176.163 174.600 -0.200 0.000 1.030 158 S CA 0.748 58.904 58.200 -0.074 0.000 0.999 158 S CB -0.206 63.037 63.200 0.071 0.000 0.844 158 S HN 0.204 nan 8.310 nan 0.000 0.459 159 F N 1.650 121.562 119.950 -0.063 0.000 2.293 159 F HA -0.028 4.499 4.527 -0.000 0.000 0.297 159 F C 2.853 178.613 175.800 -0.067 0.000 1.089 159 F CA 1.294 59.258 58.000 -0.059 0.000 1.377 159 F CB -1.011 37.959 39.000 -0.050 0.000 1.051 159 F HN 0.252 nan 8.300 nan 0.000 0.511 160 T N -3.524 111.070 114.554 0.066 0.000 2.867 160 T HA -0.132 4.218 4.350 -0.000 0.000 0.268 160 T C 2.143 176.817 174.700 -0.044 0.000 1.057 160 T CA 1.513 63.618 62.100 0.008 0.000 1.136 160 T CB -0.659 68.197 68.868 -0.020 0.000 0.874 160 T HN 0.097 nan 8.240 nan 0.000 0.466 161 S N 1.787 117.422 115.700 -0.109 0.000 2.355 161 S HA 0.175 4.645 4.470 -0.000 0.000 0.222 161 S C 2.678 177.206 174.600 -0.121 0.000 1.031 161 S CA 0.881 58.989 58.200 -0.153 0.000 0.993 161 S CB -0.861 62.172 63.200 -0.279 0.000 0.859 161 S HN 0.750 nan 8.310 nan 0.000 0.453 162 A N 1.424 124.152 122.820 -0.153 0.000 1.883 162 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 162 A C 2.285 179.857 177.584 -0.019 0.000 1.186 162 A CA 2.181 54.144 52.037 -0.124 0.000 0.624 162 A CB -1.521 17.320 19.000 -0.265 0.000 0.822 162 A HN 0.476 nan 8.150 nan 0.000 0.444 163 T N 0.063 114.618 114.554 0.002 0.000 2.822 163 T HA -0.127 4.223 4.350 -0.000 0.000 0.270 163 T C 1.680 176.401 174.700 0.034 0.000 1.064 163 T CA 1.543 63.672 62.100 0.048 0.000 1.131 163 T CB -0.199 68.707 68.868 0.063 0.000 0.858 163 T HN 0.506 nan 8.240 nan 0.000 0.483 164 E N 0.665 120.869 120.200 0.005 0.000 2.112 164 E HA 0.052 4.402 4.350 -0.000 0.000 0.190 164 E C 2.186 178.786 176.600 0.000 0.000 0.979 164 E CA 0.670 57.068 56.400 -0.002 0.000 0.814 164 E CB 0.072 29.757 29.700 -0.025 0.000 0.762 164 E HN 0.282 nan 8.360 nan 0.000 0.460 165 R N -0.175 120.327 120.500 0.003 0.000 2.365 165 R HA 0.147 4.487 4.340 -0.000 0.000 0.223 165 R C 0.098 176.411 176.300 0.022 0.000 0.899 165 R CA 0.052 56.154 56.100 0.004 0.000 1.059 165 R CB 0.067 30.362 30.300 -0.009 0.000 1.086 165 R HN 0.149 nan 8.270 nan 0.000 0.522 166 H N 0.585 119.640 119.070 -0.025 0.000 2.589 166 H HA 0.199 4.755 4.556 -0.000 0.000 0.335 166 H C 1.541 176.870 175.328 0.002 0.000 1.019 166 H CA -0.347 55.691 56.048 -0.017 0.000 1.213 166 H CB 1.060 30.801 29.762 -0.034 0.000 1.472 166 H HN -0.024 nan 8.280 nan 0.000 0.508 167 I N 0.885 121.374 120.570 -0.136 0.000 2.700 167 I HA -0.152 4.018 4.170 -0.000 0.000 0.261 167 I C 0.812 176.991 176.117 0.104 0.000 1.219 167 I CA 1.201 62.501 61.300 -0.000 0.000 1.463 167 I CB 0.014 37.999 38.000 -0.025 0.000 1.092 167 I HN 0.583 nan 8.210 nan 0.000 0.452 168 Q N 1.047 121.018 119.800 0.286 0.000 2.392 168 Q HA 0.258 4.598 4.340 -0.000 0.000 0.203 168 Q C 0.086 176.190 176.000 0.174 0.000 0.917 168 Q CA 0.046 55.988 55.803 0.232 0.000 0.939 168 Q CB 0.928 29.817 28.738 0.252 0.000 1.063 168 Q HN 0.413 nan 8.270 nan 0.000 0.516 169 V N 0.419 120.446 119.914 0.188 0.000 2.427 169 V HA 0.765 4.885 4.120 -0.000 0.000 0.286 169 V C 0.443 176.612 176.094 0.126 0.000 1.034 169 V CA -0.114 62.261 62.300 0.125 0.000 0.893 169 V CB 1.251 33.117 31.823 0.072 0.000 0.982 169 V HN 0.396 nan 8.190 nan 0.000 0.452 170 G N 2.451 111.331 108.800 0.134 0.000 2.344 170 G HA2 0.418 4.378 3.960 -0.000 0.000 0.282 170 G HA3 0.418 4.378 3.960 -0.000 0.000 0.282 170 G C -0.639 174.334 174.900 0.122 0.000 1.281 170 G CA 0.310 45.481 45.100 0.118 0.000 0.877 170 G HN 0.513 nan 8.290 nan 0.000 0.494 171 D N -1.240 119.228 120.400 0.112 0.000 4.137 171 D HA -0.163 4.477 4.640 -0.000 0.000 0.214 171 D C 0.879 177.280 176.300 0.168 0.000 1.236 171 D CA 3.459 57.542 54.000 0.140 0.000 2.360 171 D CB -1.402 39.493 40.800 0.159 0.000 1.205 171 D HN 1.899 nan 8.370 nan 0.000 0.406 172 G N -0.430 108.481 108.800 0.186 0.000 2.673 172 G HA2 0.538 4.498 3.960 -0.000 0.000 0.292 172 G HA3 0.538 4.498 3.960 -0.000 0.000 0.292 172 G C -2.131 172.818 174.900 0.080 0.000 1.450 172 G CA -0.285 44.917 45.100 0.169 0.000 0.837 172 G HN 0.316 nan 8.290 nan 0.000 0.505 173 L N 0.282 121.420 121.223 -0.142 0.000 2.372 173 L HA 0.798 5.138 4.340 -0.000 0.000 0.274 173 L C -0.452 176.413 176.870 -0.008 0.000 0.988 173 L CA -0.787 53.945 54.840 -0.180 0.000 0.833 173 L CB 1.833 43.717 42.059 -0.290 0.000 1.236 173 L HN 0.647 nan 8.230 nan 0.000 0.410 174 E N 5.147 125.385 120.200 0.064 0.000 2.158 174 E HA 0.632 4.982 4.350 -0.000 0.000 0.271 174 E C -1.411 175.197 176.600 0.014 0.000 0.911 174 E CA -0.516 55.988 56.400 0.172 0.000 0.767 174 E CB 1.215 31.032 29.700 0.195 0.000 1.120 174 E HN 0.693 nan 8.360 nan 0.000 0.405 175 I N 4.291 124.897 120.570 0.059 0.000 2.509 175 I HA 0.336 4.506 4.170 -0.000 0.000 0.293 175 I C -1.064 175.083 176.117 0.049 0.000 1.020 175 I CA -1.188 60.133 61.300 0.035 0.000 1.088 175 I CB 1.421 39.465 38.000 0.074 0.000 1.267 175 I HN 0.394 nan 8.210 nan 0.000 0.430 176 L N 6.601 127.848 121.223 0.040 0.000 2.333 176 L HA 0.511 4.851 4.340 -0.000 0.000 0.280 176 L C -0.657 176.260 176.870 0.078 0.000 1.004 176 L CA -0.240 54.629 54.840 0.049 0.000 0.820 176 L CB 1.514 43.593 42.059 0.032 0.000 1.247 176 L HN 0.363 nan 8.230 nan 0.000 0.416 177 I N 4.174 124.796 120.570 0.087 0.000 2.362 177 I HA 0.424 4.594 4.170 -0.000 0.000 0.289 177 I C -0.362 175.825 176.117 0.117 0.000 0.994 177 I CA -0.490 60.883 61.300 0.123 0.000 1.158 177 I CB 1.733 39.797 38.000 0.107 0.000 1.315 177 I HN 0.106 nan 8.210 nan 0.000 0.451 178 V N 5.613 125.613 119.914 0.144 0.000 2.370 178 V HA 0.718 4.838 4.120 -0.000 0.000 0.279 178 V C 0.332 176.516 176.094 0.151 0.000 1.029 178 V CA -0.329 62.044 62.300 0.122 0.000 0.870 178 V CB 1.205 33.090 31.823 0.102 0.000 0.984 178 V HN 0.925 nan 8.190 nan 0.000 0.451 179 T N 1.630 116.254 114.554 0.117 0.000 2.804 179 T HA 0.599 4.949 4.350 -0.000 0.000 0.290 179 T C -0.246 174.502 174.700 0.080 0.000 1.099 179 T CA -1.070 61.100 62.100 0.118 0.000 1.011 179 T CB 1.884 70.810 68.868 0.096 0.000 1.291 179 T HN 0.686 nan 8.240 nan 0.000 0.523 183 G N 0.309 109.133 108.800 0.040 0.000 2.306 183 G HA2 0.018 3.978 3.960 -0.000 0.000 0.262 183 G HA3 0.018 3.978 3.960 -0.000 0.000 0.262 183 G C -1.374 173.556 174.900 0.050 0.000 1.263 183 G CA -0.326 44.798 45.100 0.040 0.000 1.088 183 G HN 0.165 nan 8.290 nan 0.000 0.489 184 V N 0.966 120.907 119.914 0.046 0.000 2.459 184 V HA 0.793 4.913 4.120 -0.000 0.000 0.295 184 V C 0.487 176.606 176.094 0.041 0.000 1.029 184 V CA -0.502 61.828 62.300 0.051 0.000 0.874 184 V CB 1.531 33.386 31.823 0.054 0.000 0.985 184 V HN 0.913 nan 8.190 nan 0.000 0.438 185 R N 3.368 123.895 120.500 0.044 0.000 2.670 185 R HA 0.633 4.973 4.340 -0.000 0.000 0.289 185 R C -0.870 175.452 176.300 0.037 0.000 0.965 185 R CA -0.783 55.337 56.100 0.033 0.000 0.899 185 R CB 1.860 32.178 30.300 0.029 0.000 1.173 185 R HN 0.701 nan 8.270 nan 0.000 0.456 186 K N 1.838 122.254 120.400 0.027 0.000 2.156 186 K HA 0.360 4.680 4.320 -0.000 0.000 0.250 186 K C -1.005 175.612 176.600 0.028 0.000 0.955 186 K CA -0.655 55.651 56.287 0.032 0.000 0.855 186 K CB 1.942 34.456 32.500 0.023 0.000 1.101 186 K HN 0.524 nan 8.250 nan 0.000 0.434 187 E N 1.482 121.711 120.200 0.047 0.000 2.331 187 E HA 0.327 4.677 4.350 -0.000 0.000 0.275 187 E C -1.750 174.868 176.600 0.030 0.000 0.895 187 E CA -0.769 55.632 56.400 0.002 0.000 0.753 187 E CB 2.131 31.875 29.700 0.073 0.000 1.216 187 E HN 0.297 nan 8.360 nan 0.000 0.434 188 F N 2.447 122.181 119.950 -0.360 0.000 2.569 188 F HA 0.521 5.048 4.527 -0.000 0.000 0.312 188 F C -1.935 173.530 175.800 -0.558 0.000 1.109 188 F CA -0.515 57.313 58.000 -0.286 0.000 0.919 188 F CB 1.116 40.013 39.000 -0.172 0.000 1.211 188 F HN 0.367 nan 8.300 nan 0.000 0.446 189 Y N 3.311 122.991 120.300 -1.034 0.000 2.477 189 Y HA 0.406 4.956 4.550 -0.000 0.000 0.347 189 Y C -0.139 175.134 175.900 -1.044 0.000 0.981 189 Y CA -1.143 56.477 58.100 -0.800 0.000 1.033 189 Y CB 1.549 39.782 38.460 -0.379 0.000 1.245 189 Y HN 0.464 nan 8.280 nan 0.000 0.455 190 E N 3.023 122.939 120.200 -0.474 0.000 2.373 190 E HA 0.429 4.779 4.350 -0.000 0.000 0.263 190 E C -0.903 175.636 176.600 -0.102 0.000 1.073 190 E CA -0.235 56.017 56.400 -0.245 0.000 0.894 190 E CB 1.332 30.998 29.700 -0.056 0.000 1.008 190 E HN 0.522 nan 8.360 nan 0.000 0.420 191 L N 1.136 122.346 121.223 -0.022 0.000 2.333 191 L HA 0.378 4.718 4.340 -0.000 0.000 0.263 191 L C 0.064 176.960 176.870 0.043 0.000 1.014 191 L CA -1.092 53.761 54.840 0.021 0.000 0.820 191 L CB 1.726 43.819 42.059 0.055 0.000 1.352 191 L HN 0.262 nan 8.230 nan 0.000 0.421 192 K N 0.713 121.139 120.400 0.043 0.000 2.524 192 K HA 0.020 4.340 4.320 -0.000 0.000 0.279 192 K C 0.316 176.951 176.600 0.058 0.000 0.993 192 K CA 0.341 56.654 56.287 0.044 0.000 1.030 192 K CB 0.528 33.050 32.500 0.036 0.000 0.891 192 K HN 0.415 nan 8.250 nan 0.000 0.488 193 R N 1.614 122.148 120.500 0.057 0.000 2.356 193 R HA -0.017 4.323 4.340 -0.000 0.000 0.234 193 R C 0.157 176.493 176.300 0.061 0.000 0.929 193 R CA -0.018 56.121 56.100 0.066 0.000 1.084 193 R CB -0.081 30.258 30.300 0.065 0.000 1.105 193 R HN 0.685 nan 8.270 nan 0.000 0.515 194 D N 0.000 120.432 120.400 0.054 0.000 6.856 194 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 194 D CA 0.000 54.031 54.000 0.051 0.000 0.868 194 D CB 0.000 40.824 40.800 0.040 0.000 0.688 194 D HN 0.000 nan 8.370 nan 0.000 0.683