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 1g0u_1_Z DATA FIRST_RESID -9 DATA SEQUENCE QFNPYGDNGX GTILGIAGED FAVLAGDTRN ITDYSINSRY EPKVFDCGDN DATA SEQUENCE IVMSANGFAA DGDALVKRFK NSVKWYHFDN DKKLSINSAA RNIQHLLYGK DATA SEQUENCE RFFPYYVHTI IAGLDGKGAV YSFDPVGSYE REQCRAGGAA ASLIMPFLDN DATA SEQUENCE QVNKYLSVEE 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 0.000 176.047 176.000 0.079 0.000 1.003 -9 Q CA 0.000 55.830 55.803 0.045 0.000 1.022 -9 Q CB 0.000 28.743 28.738 0.009 0.000 1.108 -8 F N 3.147 123.078 119.950 -0.031 0.000 2.427 -8 F HA 0.428 4.955 4.527 -0.000 0.000 0.352 -8 F C -0.551 175.221 175.800 -0.047 0.000 1.100 -8 F CA -0.151 57.829 58.000 -0.033 0.000 1.191 -8 F CB 0.763 39.746 39.000 -0.028 0.000 1.128 -8 F HN 0.465 nan 8.300 nan 0.000 0.533 -7 N N 8.184 126.367 118.700 -0.863 0.000 2.476 -7 N HA 0.264 5.004 4.740 -0.000 0.000 0.257 -7 N C -2.056 172.738 175.510 -1.194 0.000 0.970 -7 N CA -1.716 50.890 53.050 -0.740 0.000 0.938 -7 N CB 1.977 40.226 38.487 -0.397 0.000 1.144 -7 N HN 0.414 nan 8.380 nan 0.000 0.500 -6 P HA -0.033 nan 4.420 nan 0.000 0.234 -6 P C -0.551 176.357 177.300 -0.654 0.000 1.167 -6 P CA 0.749 63.420 63.100 -0.715 0.000 0.763 -6 P CB 0.139 31.647 31.700 -0.319 0.000 0.835 -5 Y N -0.290 119.664 120.300 -0.578 0.000 2.567 -5 Y HA 0.666 5.216 4.550 -0.000 0.000 0.333 -5 Y C 1.267 176.548 175.900 -1.033 0.000 1.106 -5 Y CA -0.508 56.999 58.100 -0.988 0.000 1.157 -5 Y CB 1.856 39.828 38.460 -0.813 0.000 1.277 -5 Y HN -0.136 nan 8.280 nan 0.000 0.490 -4 G N -0.143 107.968 108.800 -1.149 0.000 2.721 -4 G HA2 0.446 4.406 3.960 -0.000 0.000 0.296 -4 G HA3 0.446 4.406 3.960 -0.000 0.000 0.296 -4 G C -2.318 172.482 174.900 -0.168 0.000 1.383 -4 G CA -0.609 44.198 45.100 -0.488 0.000 0.788 -4 G HN 0.426 nan 8.290 nan 0.000 0.500 -3 D N -1.436 118.987 120.400 0.039 0.000 2.936 -3 D HA 0.411 5.051 4.640 -0.000 0.000 0.238 -3 D C -0.591 175.802 176.300 0.156 0.000 1.248 -3 D CA -0.641 53.447 54.000 0.147 0.000 0.903 -3 D CB 1.719 42.575 40.800 0.094 0.000 1.544 -3 D HN 0.182 nan 8.370 nan 0.000 0.543 -2 N N 1.755 120.570 118.700 0.190 0.000 2.282 -2 N HA 0.453 5.193 4.740 -0.000 0.000 0.240 -2 N C 0.477 176.051 175.510 0.108 0.000 1.182 -2 N CA 0.005 53.142 53.050 0.144 0.000 0.874 -2 N CB 1.345 39.928 38.487 0.160 0.000 1.126 -2 N HN 0.655 nan 8.380 nan 0.000 0.516 2 T N 0.819 115.413 114.554 0.066 0.000 2.993 2 T HA 0.675 5.025 4.350 -0.000 0.000 0.312 2 T C -0.168 174.660 174.700 0.214 0.000 1.115 2 T CA -0.424 61.713 62.100 0.063 0.000 1.027 2 T CB 1.351 70.202 68.868 -0.030 0.000 1.116 2 T HN 1.029 nan 8.240 nan 0.000 0.464 3 I N 0.539 121.186 120.570 0.129 0.000 3.002 3 I HA 0.965 5.134 4.170 -0.000 0.000 0.310 3 I C -1.845 174.367 176.117 0.159 0.000 1.087 3 I CA -1.577 59.831 61.300 0.180 0.000 1.017 3 I CB 2.278 40.320 38.000 0.070 0.000 1.226 3 I HN 0.551 nan 8.210 nan 0.000 0.443 4 L N 2.806 124.152 121.223 0.205 0.000 2.562 4 L HA 0.831 5.171 4.340 -0.000 0.000 0.266 4 L C -0.892 176.061 176.870 0.138 0.000 0.949 4 L CA 0.193 55.127 54.840 0.156 0.000 0.879 4 L CB 1.797 43.995 42.059 0.231 0.000 1.278 4 L HN 0.899 nan 8.230 nan 0.000 0.404 5 G N 5.374 114.231 108.800 0.095 0.000 2.415 5 G HA2 0.742 4.702 3.960 -0.000 0.000 0.327 5 G HA3 0.742 4.702 3.960 -0.000 0.000 0.327 5 G C -1.222 173.719 174.900 0.067 0.000 1.182 5 G CA -0.484 44.669 45.100 0.088 0.000 0.924 5 G HN 0.613 nan 8.290 nan 0.000 0.470 6 I N 1.044 121.654 120.570 0.066 0.000 2.619 6 I HA 0.520 4.690 4.170 -0.000 0.000 0.292 6 I C -0.045 176.054 176.117 -0.030 0.000 1.100 6 I CA -1.057 60.266 61.300 0.038 0.000 1.043 6 I CB 2.469 40.517 38.000 0.081 0.000 1.239 6 I HN 0.577 nan 8.210 nan 0.000 0.420 7 A N 4.484 127.247 122.820 -0.095 0.000 2.258 7 A HA 0.792 5.112 4.320 -0.000 0.000 0.316 7 A C 0.125 177.469 177.584 -0.399 0.000 1.279 7 A CA -0.391 51.502 52.037 -0.239 0.000 0.876 7 A CB 0.871 19.764 19.000 -0.178 0.000 1.170 7 A HN 0.837 nan 8.150 nan 0.000 0.520 8 G N 0.236 108.450 108.800 -0.978 0.000 2.522 8 G HA2 0.395 4.355 3.960 -0.000 0.000 0.304 8 G HA3 0.395 4.355 3.960 -0.000 0.000 0.304 8 G C 0.644 175.111 174.900 -0.721 0.000 1.210 8 G CA 0.083 44.491 45.100 -1.154 0.000 0.960 8 G HN 0.854 nan 8.290 nan 0.000 0.497 9 E N -0.499 119.482 120.200 -0.365 0.000 2.147 9 E HA -0.197 4.152 4.350 -0.000 0.000 0.199 9 E C 0.412 176.947 176.600 -0.108 0.000 1.005 9 E CA 1.731 57.979 56.400 -0.253 0.000 0.810 9 E CB 0.125 29.782 29.700 -0.071 0.000 0.736 9 E HN 0.590 nan 8.360 nan 0.000 0.460 10 D N -1.629 118.801 120.400 0.049 0.000 3.007 10 D HA 0.117 4.757 4.640 -0.000 0.000 0.363 10 D C -0.334 176.131 176.300 0.275 0.000 1.474 10 D CA -0.399 53.673 54.000 0.121 0.000 0.767 10 D CB -0.719 40.165 40.800 0.139 0.000 1.227 10 D HN 0.180 nan 8.370 nan 0.000 0.471 11 F N -1.642 118.320 119.950 0.020 0.000 2.978 11 F HA 0.801 5.328 4.527 -0.000 0.000 0.324 11 F C -2.281 173.545 175.800 0.045 0.000 1.157 11 F CA -1.271 56.752 58.000 0.038 0.000 0.879 11 F CB 0.960 39.989 39.000 0.047 0.000 1.364 11 F HN 0.084 nan 8.300 nan 0.000 0.465 12 A N 0.693 123.543 122.820 0.050 0.000 2.604 12 A HA 0.830 5.150 4.320 -0.000 0.000 0.295 12 A C -1.588 176.095 177.584 0.165 0.000 1.067 12 A CA -0.282 51.734 52.037 -0.034 0.000 0.683 12 A CB 1.480 20.472 19.000 -0.014 0.000 1.281 12 A HN 2.276 nan 8.150 nan 0.000 0.407 13 V N -0.914 119.086 119.914 0.143 0.000 2.876 13 V HA 0.887 5.007 4.120 -0.000 0.000 0.312 13 V C -1.008 175.159 176.094 0.121 0.000 1.085 13 V CA -0.774 61.625 62.300 0.166 0.000 0.945 13 V CB 1.803 33.750 31.823 0.207 0.000 1.017 13 V HN 1.047 nan 8.190 nan 0.000 0.428 14 L N 3.673 124.960 121.223 0.106 0.000 2.406 14 L HA 0.875 5.215 4.340 -0.000 0.000 0.270 14 L C -0.038 176.873 176.870 0.069 0.000 0.982 14 L CA -0.422 54.472 54.840 0.090 0.000 0.843 14 L CB 1.374 43.481 42.059 0.081 0.000 1.225 14 L HN 1.134 nan 8.230 nan 0.000 0.412 15 A N 3.048 125.917 122.820 0.082 0.000 2.337 15 A HA 0.970 5.290 4.320 -0.000 0.000 0.331 15 A C -0.284 177.292 177.584 -0.014 0.000 1.137 15 A CA -0.239 51.803 52.037 0.009 0.000 0.807 15 A CB 1.806 20.822 19.000 0.028 0.000 1.250 15 A HN 0.743 nan 8.150 nan 0.000 0.468 16 G N 0.914 109.603 108.800 -0.185 0.000 2.742 16 G HA2 0.525 4.485 3.960 -0.000 0.000 0.296 16 G HA3 0.525 4.485 3.960 -0.000 0.000 0.296 16 G C -1.168 173.557 174.900 -0.291 0.000 1.436 16 G CA -0.378 44.645 45.100 -0.129 0.000 0.928 16 G HN 0.891 nan 8.290 nan 0.000 0.520 17 D N -0.454 119.860 120.400 -0.143 0.000 2.398 17 D HA 0.276 4.916 4.640 -0.000 0.000 0.247 17 D C 0.432 176.699 176.300 -0.055 0.000 1.227 17 D CA -0.055 53.878 54.000 -0.111 0.000 0.980 17 D CB 1.473 42.342 40.800 0.115 0.000 1.106 17 D HN 0.164 nan 8.370 nan 0.000 0.493 18 T N -1.200 113.350 114.554 -0.006 0.000 3.001 18 T HA 0.049 4.399 4.350 -0.000 0.000 0.251 18 T C 1.050 175.742 174.700 -0.012 0.000 1.040 18 T CA -0.363 61.720 62.100 -0.028 0.000 0.985 18 T CB 0.159 69.082 68.868 0.093 0.000 1.011 18 T HN 0.343 nan 8.240 nan 0.000 0.509 19 R N 3.026 123.551 120.500 0.041 0.000 2.590 19 R HA 0.129 4.469 4.340 -0.000 0.000 0.274 19 R C -0.441 175.883 176.300 0.040 0.000 1.061 19 R CA 0.093 56.226 56.100 0.055 0.000 1.081 19 R CB 0.277 30.624 30.300 0.078 0.000 0.984 19 R HN 0.095 nan 8.270 nan 0.000 0.448 20 N N 4.592 123.319 118.700 0.045 0.000 2.399 20 N HA 0.292 5.032 4.740 -0.000 0.000 0.284 20 N C -1.327 174.221 175.510 0.064 0.000 1.025 20 N CA -0.578 52.502 53.050 0.049 0.000 0.885 20 N CB 1.136 39.645 38.487 0.037 0.000 1.339 20 N HN 0.554 nan 8.380 nan 0.000 0.487 21 I N -0.574 120.038 120.570 0.070 0.000 3.145 21 I HA 0.651 4.821 4.170 -0.000 0.000 0.313 21 I C -0.560 175.595 176.117 0.064 0.000 1.122 21 I CA -0.558 60.783 61.300 0.069 0.000 0.987 21 I CB 2.209 40.250 38.000 0.068 0.000 1.236 21 I HN 0.208 nan 8.210 nan 0.000 0.453 22 T N 2.657 117.241 114.554 0.051 0.000 3.050 22 T HA 0.397 4.747 4.350 -0.000 0.000 0.310 22 T C -0.682 174.018 174.700 0.000 0.000 0.978 22 T CA -0.073 62.049 62.100 0.036 0.000 1.013 22 T CB 0.445 69.346 68.868 0.055 0.000 1.000 22 T HN 0.913 nan 8.240 nan 0.000 0.447 23 D N 1.554 121.912 120.400 -0.070 0.000 4.100 23 D HA -0.224 4.416 4.640 -0.000 0.000 0.138 23 D C 0.468 176.592 176.300 -0.294 0.000 0.819 23 D CA 1.683 55.561 54.000 -0.203 0.000 1.117 23 D CB -0.764 39.988 40.800 -0.081 0.000 0.537 23 D HN 0.714 nan 8.370 nan 0.000 0.539 24 Y N 0.731 121.055 120.300 0.040 0.000 2.467 24 Y HA 0.319 4.869 4.550 -0.000 0.000 0.250 24 Y C 0.841 176.766 175.900 0.042 0.000 1.155 24 Y CA 0.102 58.225 58.100 0.038 0.000 1.249 24 Y CB 0.839 39.316 38.460 0.027 0.000 1.146 24 Y HN -0.084 nan 8.280 nan 0.000 0.524 25 S N 0.706 116.495 115.700 0.148 0.000 2.617 25 S HA 0.463 4.933 4.470 -0.000 0.000 0.283 25 S C -0.349 174.306 174.600 0.092 0.000 1.189 25 S CA -0.621 57.647 58.200 0.113 0.000 1.036 25 S CB 1.471 64.726 63.200 0.092 0.000 1.014 25 S HN 0.074 nan 8.310 nan 0.000 0.522 26 I N 2.949 123.571 120.570 0.086 0.000 2.315 26 I HA 0.207 4.377 4.170 -0.000 0.000 0.291 26 I C 0.583 176.743 176.117 0.072 0.000 1.006 26 I CA -0.452 60.896 61.300 0.080 0.000 1.265 26 I CB 1.058 39.106 38.000 0.080 0.000 1.387 26 I HN 0.602 nan 8.210 nan 0.000 0.475 27 N N 3.104 121.845 118.700 0.069 0.000 2.368 27 N HA -0.012 4.728 4.740 -0.000 0.000 0.176 27 N C 0.308 175.855 175.510 0.062 0.000 1.021 27 N CA 0.521 53.609 53.050 0.064 0.000 0.888 27 N CB 0.412 38.938 38.487 0.064 0.000 0.995 27 N HN 0.587 nan 8.380 nan 0.000 0.437 28 S N -0.900 114.839 115.700 0.064 0.000 2.542 28 S HA 0.343 4.813 4.470 -0.000 0.000 0.276 28 S C -0.092 174.556 174.600 0.080 0.000 1.148 28 S CA -0.739 57.502 58.200 0.069 0.000 0.886 28 S CB 1.187 64.420 63.200 0.055 0.000 1.109 28 S HN 0.040 nan 8.310 nan 0.000 0.458 29 R N 1.505 122.070 120.500 0.108 0.000 2.276 29 R HA 0.123 4.463 4.340 -0.000 0.000 0.196 29 R C -0.567 175.855 176.300 0.204 0.000 0.961 29 R CA 0.519 56.702 56.100 0.139 0.000 1.024 29 R CB 0.155 30.538 30.300 0.139 0.000 0.940 29 R HN 0.620 nan 8.270 nan 0.000 0.480 30 Y N 0.932 121.257 120.300 0.042 0.000 2.400 30 Y HA 0.249 4.799 4.550 -0.000 0.000 0.335 30 Y C -1.435 174.468 175.900 0.005 0.000 1.066 30 Y CA -1.184 56.929 58.100 0.022 0.000 1.285 30 Y CB 1.108 39.556 38.460 -0.020 0.000 1.103 30 Y HN -0.165 nan 8.280 nan 0.000 0.490 31 E N 7.191 127.115 120.200 -0.460 0.000 2.621 31 E HA 0.457 4.807 4.350 -0.000 0.000 0.263 31 E C -2.907 173.442 176.600 -0.419 0.000 1.033 31 E CA -2.219 53.972 56.400 -0.348 0.000 0.778 31 E CB 1.151 30.780 29.700 -0.117 0.000 1.426 31 E HN 0.303 nan 8.360 nan 0.000 0.394 32 P HA 0.000 nan 4.420 nan 0.000 0.269 32 P C -0.265 176.734 177.300 -0.502 0.000 1.205 32 P CA 0.285 63.061 63.100 -0.541 0.000 0.780 32 P CB 0.652 32.041 31.700 -0.519 0.000 0.858 33 K N 0.040 120.091 120.400 -0.581 0.000 2.608 33 K HA 0.204 4.523 4.320 -0.000 0.000 0.209 33 K C -0.944 175.391 176.600 -0.442 0.000 1.369 33 K CA 0.110 56.155 56.287 -0.403 0.000 1.029 33 K CB 0.877 33.301 32.500 -0.127 0.000 1.139 33 K HN 0.137 nan 8.250 nan 0.000 0.623 34 V N 2.833 122.386 119.914 -0.601 0.000 2.409 34 V HA 0.496 4.616 4.120 -0.000 0.000 0.291 34 V C -1.003 174.833 176.094 -0.431 0.000 1.020 34 V CA -0.551 61.578 62.300 -0.285 0.000 0.848 34 V CB 0.948 32.687 31.823 -0.141 0.000 0.990 34 V HN 0.085 nan 8.190 nan 0.000 0.430 35 F N 1.849 121.804 119.950 0.008 0.000 2.579 35 F HA 0.522 5.049 4.527 -0.000 0.000 0.324 35 F C 0.091 175.910 175.800 0.032 0.000 1.058 35 F CA -0.982 57.027 58.000 0.015 0.000 0.944 35 F CB 1.464 40.470 39.000 0.010 0.000 1.245 35 F HN 0.345 nan 8.300 nan 0.000 0.477 36 D N 0.502 121.047 120.400 0.241 0.000 2.313 36 D HA 0.220 4.860 4.640 -0.000 0.000 0.239 36 D C -0.020 176.363 176.300 0.138 0.000 1.142 36 D CA -0.264 53.827 54.000 0.152 0.000 0.847 36 D CB 1.207 42.071 40.800 0.107 0.000 1.082 36 D HN 0.571 nan 8.370 nan 0.000 0.480 37 C N 3.368 122.750 119.300 0.135 0.000 2.754 37 C HA 0.595 5.055 4.460 -0.000 0.000 0.276 37 C C 1.148 176.155 174.990 0.027 0.000 1.264 37 C CA 0.200 59.278 59.018 0.100 0.000 1.700 37 C CB -1.352 26.533 27.740 0.243 0.000 1.885 37 C HN 0.870 nan 8.230 nan 0.000 0.607 38 G N 1.018 109.846 108.800 0.048 0.000 2.758 38 G HA2 0.063 4.023 3.960 -0.000 0.000 0.686 38 G HA3 0.063 4.023 3.960 -0.000 0.000 0.686 38 G C -0.303 174.627 174.900 0.049 0.000 1.389 38 G CA -0.038 45.084 45.100 0.037 0.000 0.845 38 G HN 0.231 nan 8.290 nan 0.000 0.572 39 D N -0.267 120.176 120.400 0.071 0.000 2.981 39 D HA -0.194 4.446 4.640 -0.000 0.000 0.223 39 D C 0.783 177.125 176.300 0.070 0.000 1.151 39 D CA 1.947 55.995 54.000 0.081 0.000 0.827 39 D CB -1.383 39.461 40.800 0.074 0.000 1.101 39 D HN 1.404 nan 8.370 nan 0.000 0.426 40 N N -0.846 117.895 118.700 0.069 0.000 2.756 40 N HA -0.231 4.509 4.740 -0.000 0.000 0.248 40 N C -0.844 174.716 175.510 0.082 0.000 1.062 40 N CA 0.826 53.919 53.050 0.072 0.000 0.696 40 N CB -0.752 37.775 38.487 0.066 0.000 0.946 40 N HN 0.444 nan 8.380 nan 0.000 0.548 41 I N 0.972 121.599 120.570 0.094 0.000 2.534 41 I HA 0.359 4.529 4.170 -0.000 0.000 0.288 41 I C 0.085 176.277 176.117 0.124 0.000 1.077 41 I CA -1.016 60.352 61.300 0.112 0.000 1.051 41 I CB 1.939 40.027 38.000 0.148 0.000 1.234 41 I HN -0.124 nan 8.210 nan 0.000 0.425 42 V N 4.196 124.176 119.914 0.110 0.000 2.581 42 V HA 0.761 4.881 4.120 -0.000 0.000 0.303 42 V C -0.477 175.673 176.094 0.094 0.000 1.041 42 V CA -0.590 61.778 62.300 0.113 0.000 0.907 42 V CB 1.914 33.797 31.823 0.099 0.000 0.994 42 V HN 0.868 nan 8.190 nan 0.000 0.442 43 M N 3.389 123.052 119.600 0.106 0.000 2.520 43 M HA 0.737 5.217 4.480 -0.000 0.000 0.283 43 M C -1.444 174.929 176.300 0.123 0.000 1.237 43 M CA -0.190 55.141 55.300 0.052 0.000 0.885 43 M CB 2.405 34.959 32.600 -0.078 0.000 1.727 43 M HN 0.939 nan 8.290 nan 0.000 0.468 44 S N 2.088 117.839 115.700 0.086 0.000 2.548 44 S HA 0.891 5.361 4.470 -0.000 0.000 0.276 44 S C -1.588 173.058 174.600 0.076 0.000 1.129 44 S CA -0.396 57.875 58.200 0.118 0.000 0.931 44 S CB 1.863 65.111 63.200 0.080 0.000 1.068 44 S HN 0.870 nan 8.310 nan 0.000 0.480 45 A N 4.455 127.324 122.820 0.082 0.000 2.360 45 A HA 0.547 4.867 4.320 -0.000 0.000 0.309 45 A C -0.429 177.206 177.584 0.085 0.000 1.311 45 A CA -0.731 51.333 52.037 0.045 0.000 0.805 45 A CB 0.299 19.280 19.000 -0.032 0.000 1.144 45 A HN 0.759 nan 8.150 nan 0.000 0.486 46 N N 2.204 120.961 118.700 0.095 0.000 2.430 46 N HA 0.660 5.400 4.740 -0.000 0.000 0.292 46 N C 0.447 176.030 175.510 0.122 0.000 1.051 46 N CA 0.861 53.967 53.050 0.092 0.000 0.917 46 N CB 1.777 40.294 38.487 0.049 0.000 1.164 46 N HN 0.840 nan 8.380 nan 0.000 0.484 47 G N 2.773 111.668 108.800 0.158 0.000 2.104 47 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.055 47 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.055 47 G C -1.418 173.694 174.900 0.354 0.000 0.815 47 G CA -0.591 44.650 45.100 0.234 0.000 1.125 47 G HN 0.452 nan 8.290 nan 0.000 0.379 48 F N 3.927 124.039 119.950 0.270 0.000 2.404 48 F HA 0.707 5.233 4.527 -0.000 0.000 0.359 48 F C 1.476 177.385 175.800 0.181 0.000 1.134 48 F CA -0.613 57.534 58.000 0.245 0.000 1.160 48 F CB 0.823 40.027 39.000 0.339 0.000 1.186 48 F HN 0.766 nan 8.300 nan 0.000 0.526 49 A N 5.889 128.773 122.820 0.107 0.000 1.940 49 A HA -0.198 4.122 4.320 -0.000 0.000 0.221 49 A C 2.378 179.774 177.584 -0.314 0.000 1.190 49 A CA 2.367 54.362 52.037 -0.070 0.000 0.647 49 A CB -1.309 17.698 19.000 0.012 0.000 0.821 49 A HN 0.991 nan 8.150 nan 0.000 0.457 50 A N -0.208 122.140 122.820 -0.786 0.000 1.865 50 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 50 A C 1.811 179.127 177.584 -0.446 0.000 1.191 50 A CA 2.142 53.778 52.037 -0.668 0.000 0.623 50 A CB -0.799 17.681 19.000 -0.866 0.000 0.826 50 A HN 0.475 nan 8.150 nan 0.000 0.444 51 D N -0.537 119.554 120.400 -0.515 0.000 2.144 51 D HA -0.045 4.595 4.640 -0.000 0.000 0.199 51 D C 2.068 178.398 176.300 0.051 0.000 0.984 51 D CA 1.372 55.393 54.000 0.034 0.000 0.834 51 D CB -0.662 40.347 40.800 0.349 0.000 0.955 51 D HN 0.437 nan 8.370 nan 0.000 0.465 52 G N 0.590 109.377 108.800 -0.023 0.000 2.421 52 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.216 52 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.216 52 G C 1.379 176.236 174.900 -0.070 0.000 1.171 52 G CA 0.882 45.973 45.100 -0.016 0.000 0.775 52 G HN 0.135 nan 8.290 nan 0.000 0.543 53 D N 0.923 121.271 120.400 -0.086 0.000 2.087 53 D HA -0.050 4.590 4.640 -0.000 0.000 0.192 53 D C 2.872 179.099 176.300 -0.121 0.000 0.993 53 D CA 1.480 55.411 54.000 -0.114 0.000 0.828 53 D CB -0.630 40.109 40.800 -0.101 0.000 0.968 53 D HN 0.268 nan 8.370 nan 0.000 0.448 54 A N 0.547 123.324 122.820 -0.071 0.000 1.851 54 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 54 A C 2.227 179.768 177.584 -0.072 0.000 1.195 54 A CA 1.518 53.543 52.037 -0.019 0.000 0.622 54 A CB -1.083 17.977 19.000 0.099 0.000 0.831 54 A HN 0.262 nan 8.150 nan 0.000 0.444 55 L N -0.099 121.015 121.223 -0.182 0.000 1.990 55 L HA -0.188 4.152 4.340 -0.000 0.000 0.213 55 L C 2.507 179.237 176.870 -0.234 0.000 1.072 55 L CA 2.224 56.820 54.840 -0.408 0.000 0.755 55 L CB -0.552 41.132 42.059 -0.626 0.000 0.889 55 L HN 0.197 nan 8.230 nan 0.000 0.432 56 V N -0.518 119.271 119.914 -0.207 0.000 2.332 56 V HA -0.367 3.753 4.120 -0.000 0.000 0.248 56 V C 2.639 178.648 176.094 -0.142 0.000 1.055 56 V CA 2.187 64.374 62.300 -0.188 0.000 1.038 56 V CB -0.659 30.965 31.823 -0.331 0.000 0.651 56 V HN 0.467 nan 8.190 nan 0.000 0.450 57 K N -0.303 120.002 120.400 -0.158 0.000 2.009 57 K HA -0.199 4.121 4.320 -0.000 0.000 0.210 57 K C 2.430 178.990 176.600 -0.067 0.000 1.049 57 K CA 1.761 57.978 56.287 -0.117 0.000 0.929 57 K CB -0.213 32.230 32.500 -0.096 0.000 0.714 57 K HN 0.356 nan 8.250 nan 0.000 0.440 58 R N -0.529 119.942 120.500 -0.049 0.000 2.117 58 R HA -0.180 4.160 4.340 -0.000 0.000 0.243 58 R C 2.235 178.530 176.300 -0.008 0.000 1.143 58 R CA 1.715 57.800 56.100 -0.024 0.000 0.968 58 R CB -0.367 29.923 30.300 -0.016 0.000 0.863 58 R HN 0.224 nan 8.270 nan 0.000 0.444 59 F N 1.752 121.602 119.950 -0.166 0.000 2.098 59 F HA -0.101 4.426 4.527 -0.000 0.000 0.294 59 F C 2.016 177.730 175.800 -0.144 0.000 1.107 59 F CA 1.384 59.281 58.000 -0.172 0.000 1.234 59 F CB -0.111 38.759 39.000 -0.217 0.000 1.002 59 F HN -0.238 nan 8.300 nan 0.000 0.472 60 K N 0.259 120.557 120.400 -0.169 0.000 2.089 60 K HA -0.293 4.027 4.320 -0.000 0.000 0.210 60 K C 2.165 178.594 176.600 -0.285 0.000 1.048 60 K CA 1.775 57.907 56.287 -0.259 0.000 0.926 60 K CB -0.597 31.823 32.500 -0.134 0.000 0.714 60 K HN 0.416 nan 8.250 nan 0.000 0.448 61 N N 0.193 118.790 118.700 -0.171 0.000 2.120 61 N HA -0.135 4.605 4.740 -0.000 0.000 0.188 61 N C 1.808 177.274 175.510 -0.074 0.000 1.024 61 N CA 0.997 54.001 53.050 -0.077 0.000 0.852 61 N CB 0.035 38.528 38.487 0.009 0.000 1.003 61 N HN 0.001 nan 8.380 nan 0.000 0.424 62 S N -0.016 115.581 115.700 -0.172 0.000 2.400 62 S HA -0.079 4.391 4.470 -0.000 0.000 0.232 62 S C 2.005 176.434 174.600 -0.283 0.000 1.025 62 S CA 0.786 58.883 58.200 -0.172 0.000 0.993 62 S CB -0.092 62.970 63.200 -0.231 0.000 0.808 62 S HN 0.196 nan 8.310 nan 0.000 0.478 63 V N 1.460 121.052 119.914 -0.537 0.000 2.358 63 V HA -0.161 3.959 4.120 -0.000 0.000 0.246 63 V C 2.363 178.139 176.094 -0.530 0.000 1.047 63 V CA 1.887 63.830 62.300 -0.595 0.000 1.035 63 V CB -0.573 30.867 31.823 -0.638 0.000 0.658 63 V HN 0.451 nan 8.190 nan 0.000 0.452 64 K N -0.925 119.222 120.400 -0.421 0.000 2.001 64 K HA -0.267 4.053 4.320 -0.000 0.000 0.214 64 K C 2.005 178.183 176.600 -0.703 0.000 1.050 64 K CA 2.492 58.453 56.287 -0.543 0.000 0.934 64 K CB -0.345 31.851 32.500 -0.507 0.000 0.718 64 K HN 0.497 nan 8.250 nan 0.000 0.443 65 W N -0.097 120.981 121.300 -0.370 0.000 2.374 65 W HA -0.184 4.476 4.660 -0.000 0.000 0.288 65 W C 2.170 178.676 176.519 -0.021 0.000 1.218 65 W CA 1.218 58.477 57.345 -0.143 0.000 1.245 65 W CB -0.526 28.936 29.460 0.003 0.000 1.126 65 W HN 0.280 nan 8.180 nan 0.000 0.545 66 Y N 0.204 120.479 120.300 -0.042 0.000 2.165 66 Y HA -0.342 4.207 4.550 -0.000 0.000 0.286 66 Y C 2.602 178.514 175.900 0.020 0.000 1.155 66 Y CA 2.290 60.362 58.100 -0.046 0.000 1.164 66 Y CB -0.794 37.550 38.460 -0.192 0.000 0.978 66 Y HN -0.051 nan 8.280 nan 0.000 0.513 67 H N -1.097 117.973 119.070 -0.000 0.000 2.387 67 H HA -0.140 4.416 4.556 -0.000 0.000 0.299 67 H C 2.083 177.409 175.328 -0.002 0.000 1.090 67 H CA 1.525 57.528 56.048 -0.075 0.000 1.332 67 H CB -0.723 28.952 29.762 -0.146 0.000 1.386 67 H HN 0.322 nan 8.280 nan 0.000 0.516 68 F N 1.603 121.542 119.950 -0.019 0.000 2.014 68 F HA -0.136 4.391 4.527 -0.000 0.000 0.295 68 F C 1.544 177.324 175.800 -0.034 0.000 1.145 68 F CA 1.017 58.960 58.000 -0.096 0.000 1.178 68 F CB -0.848 38.007 39.000 -0.241 0.000 0.972 68 F HN 0.078 nan 8.300 nan 0.000 0.476 69 D N 0.708 121.267 120.400 0.265 0.000 2.644 69 D HA -0.098 4.542 4.640 -0.000 0.000 0.252 69 D C 0.231 176.517 176.300 -0.024 0.000 1.254 69 D CA 0.294 54.370 54.000 0.126 0.000 0.884 69 D CB -1.379 39.521 40.800 0.168 0.000 1.034 69 D HN 0.371 nan 8.370 nan 0.000 0.473 70 N N 1.614 120.289 118.700 -0.041 0.000 3.301 70 N HA -0.030 4.710 4.740 -0.000 0.000 0.289 70 N C -0.533 174.956 175.510 -0.036 0.000 1.343 70 N CA -0.274 52.761 53.050 -0.025 0.000 1.136 70 N CB 0.152 38.622 38.487 -0.028 0.000 1.402 70 N HN -0.030 nan 8.380 nan 0.000 0.516 71 D N 0.645 121.027 120.400 -0.030 0.000 2.792 71 D HA -0.215 4.425 4.640 -0.000 0.000 0.231 71 D C -0.012 176.236 176.300 -0.087 0.000 1.160 71 D CA 1.046 54.966 54.000 -0.135 0.000 0.697 71 D CB -0.358 40.334 40.800 -0.179 0.000 1.070 71 D HN 0.612 nan 8.370 nan 0.000 0.426 72 K N 1.345 121.771 120.400 0.044 0.000 2.412 72 K HA 0.065 4.385 4.320 -0.000 0.000 0.281 72 K C 0.508 177.319 176.600 0.352 0.000 1.027 72 K CA -0.187 56.175 56.287 0.124 0.000 0.989 72 K CB 0.805 33.341 32.500 0.059 0.000 0.935 72 K HN -0.022 nan 8.250 nan 0.000 0.475 73 K N 4.063 124.609 120.400 0.243 0.000 2.382 73 K HA -0.000 4.320 4.320 -0.000 0.000 0.275 73 K C -0.537 176.227 176.600 0.274 0.000 1.009 73 K CA -0.464 55.983 56.287 0.268 0.000 0.970 73 K CB 0.451 33.031 32.500 0.133 0.000 0.934 73 K HN 0.358 nan 8.250 nan 0.000 0.479 74 L N 4.658 125.966 121.223 0.142 0.000 2.283 74 L HA 0.139 4.479 4.340 -0.000 0.000 0.287 74 L C -0.419 176.412 176.870 -0.064 0.000 1.073 74 L CA 0.349 55.099 54.840 -0.150 0.000 0.822 74 L CB 0.558 42.381 42.059 -0.393 0.000 1.186 74 L HN 0.678 nan 8.230 nan 0.000 0.436 75 S N 3.777 119.449 115.700 -0.046 0.000 2.576 75 S HA 0.120 4.590 4.470 -0.000 0.000 0.276 75 S C 1.405 175.976 174.600 -0.048 0.000 1.339 75 S CA -0.528 57.666 58.200 -0.010 0.000 1.039 75 S CB 0.682 63.892 63.200 0.018 0.000 0.902 75 S HN 0.664 nan 8.310 nan 0.000 0.516 76 I N 2.478 123.035 120.570 -0.022 0.000 2.145 76 I HA -0.313 3.857 4.170 -0.000 0.000 0.244 76 I C 2.290 178.250 176.117 -0.262 0.000 1.075 76 I CA 2.175 63.431 61.300 -0.075 0.000 1.332 76 I CB -0.728 37.292 38.000 0.033 0.000 1.033 76 I HN 0.937 nan 8.210 nan 0.000 0.410 77 N N -0.429 118.165 118.700 -0.175 0.000 2.188 77 N HA -0.153 4.587 4.740 -0.000 0.000 0.184 77 N C 1.716 177.132 175.510 -0.157 0.000 1.018 77 N CA 1.786 54.707 53.050 -0.215 0.000 0.858 77 N CB -0.789 37.724 38.487 0.043 0.000 0.989 77 N HN 0.358 nan 8.380 nan 0.000 0.426 78 S N 1.256 116.893 115.700 -0.106 0.000 2.355 78 S HA 0.070 4.540 4.470 -0.000 0.000 0.222 78 S C 2.321 176.837 174.600 -0.140 0.000 1.031 78 S CA 1.017 59.154 58.200 -0.104 0.000 0.993 78 S CB -0.495 62.629 63.200 -0.128 0.000 0.859 78 S HN 0.643 nan 8.310 nan 0.000 0.453 79 A N 1.992 124.728 122.820 -0.141 0.000 1.892 79 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 79 A C 2.384 179.894 177.584 -0.123 0.000 1.188 79 A CA 2.033 54.059 52.037 -0.019 0.000 0.631 79 A CB -1.327 17.719 19.000 0.076 0.000 0.822 79 A HN 0.533 nan 8.150 nan 0.000 0.447 80 A N -0.211 122.444 122.820 -0.276 0.000 1.873 80 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 80 A C 2.193 179.537 177.584 -0.400 0.000 1.193 80 A CA 2.486 54.321 52.037 -0.337 0.000 0.629 80 A CB -0.516 18.082 19.000 -0.670 0.000 0.826 80 A HN 0.518 nan 8.150 nan 0.000 0.447 81 R N 0.596 120.943 120.500 -0.255 0.000 2.152 81 R HA -0.114 4.226 4.340 -0.000 0.000 0.232 81 R C 1.914 178.242 176.300 0.046 0.000 1.117 81 R CA 1.951 58.001 56.100 -0.084 0.000 0.981 81 R CB -0.921 29.431 30.300 0.088 0.000 0.870 81 R HN 0.776 nan 8.270 nan 0.000 0.451 82 N N -0.220 118.471 118.700 -0.015 0.000 2.080 82 N HA -0.140 4.600 4.740 -0.000 0.000 0.189 82 N C 1.718 177.237 175.510 0.015 0.000 1.036 82 N CA 1.690 54.763 53.050 0.038 0.000 0.846 82 N CB -0.083 38.423 38.487 0.030 0.000 1.015 82 N HN 0.228 nan 8.380 nan 0.000 0.423 83 I N 1.271 121.744 120.570 -0.162 0.000 2.248 83 I HA -0.329 3.841 4.170 -0.000 0.000 0.248 83 I C 2.746 178.703 176.117 -0.267 0.000 1.107 83 I CA 1.207 62.276 61.300 -0.385 0.000 1.373 83 I CB -0.434 36.987 38.000 -0.965 0.000 1.055 83 I HN 0.396 nan 8.210 nan 0.000 0.418 84 Q N 0.588 120.287 119.800 -0.167 0.000 2.077 84 Q HA -0.302 4.038 4.340 -0.000 0.000 0.206 84 Q C 2.097 178.047 176.000 -0.083 0.000 0.989 84 Q CA 2.166 57.935 55.803 -0.056 0.000 0.853 84 Q CB -0.148 28.543 28.738 -0.078 0.000 0.907 84 Q HN 0.571 nan 8.270 nan 0.000 0.418 85 H N -0.346 118.728 119.070 0.006 0.000 2.389 85 H HA -0.036 4.520 4.556 -0.000 0.000 0.299 85 H C 1.852 177.219 175.328 0.065 0.000 1.081 85 H CA 1.569 57.647 56.048 0.051 0.000 1.345 85 H CB 0.050 29.826 29.762 0.023 0.000 1.393 85 H HN 0.220 nan 8.280 nan 0.000 0.520 86 L N -0.329 120.953 121.223 0.097 0.000 1.994 86 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 86 L C 2.118 179.047 176.870 0.100 0.000 1.071 86 L CA 1.039 55.914 54.840 0.059 0.000 0.745 86 L CB -0.428 41.597 42.059 -0.056 0.000 0.892 86 L HN 0.258 nan 8.230 nan 0.000 0.431 87 L N -1.594 119.645 121.223 0.027 0.000 1.994 87 L HA -0.290 4.050 4.340 -0.000 0.000 0.208 87 L C 2.572 179.531 176.870 0.149 0.000 1.071 87 L CA 1.542 56.451 54.840 0.116 0.000 0.745 87 L CB -0.670 41.416 42.059 0.044 0.000 0.892 87 L HN 0.162 nan 8.230 nan 0.000 0.431 88 Y N 0.750 121.045 120.300 -0.009 0.000 2.384 88 Y HA -0.191 4.359 4.550 -0.000 0.000 0.289 88 Y C 2.295 178.158 175.900 -0.062 0.000 1.152 88 Y CA 1.221 59.286 58.100 -0.059 0.000 1.258 88 Y CB -0.400 37.990 38.460 -0.118 0.000 0.979 88 Y HN 0.143 nan 8.280 nan 0.000 0.549 89 G N -0.425 108.439 108.800 0.107 0.000 2.479 89 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.220 89 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.220 89 G C 1.345 176.216 174.900 -0.049 0.000 1.115 89 G CA 0.628 45.764 45.100 0.059 0.000 0.757 89 G HN 0.324 nan 8.290 nan 0.000 0.560 90 K N -0.129 120.227 120.400 -0.073 0.000 2.681 90 K HA 0.201 4.521 4.320 -0.000 0.000 0.211 90 K C 1.710 178.184 176.600 -0.210 0.000 1.075 90 K CA -0.489 55.720 56.287 -0.130 0.000 1.141 90 K CB 0.581 32.945 32.500 -0.226 0.000 0.896 90 K HN 0.037 nan 8.250 nan 0.000 0.470 91 R N 0.270 120.467 120.500 -0.505 0.000 2.303 91 R HA -0.098 4.241 4.340 -0.000 0.000 0.225 91 R C 0.236 176.170 176.300 -0.609 0.000 1.114 91 R CA 1.503 57.141 56.100 -0.770 0.000 1.007 91 R CB -0.051 29.379 30.300 -1.451 0.000 0.861 91 R HN 0.072 nan 8.270 nan 0.000 0.471 92 F N -1.434 118.507 119.950 -0.014 0.000 2.668 92 F HA 0.353 4.880 4.527 -0.000 0.000 0.301 92 F C -0.207 175.686 175.800 0.155 0.000 1.106 92 F CA -0.636 57.389 58.000 0.042 0.000 1.289 92 F CB 0.523 39.535 39.000 0.019 0.000 1.006 92 F HN -0.096 nan 8.300 nan 0.000 0.535 93 F N 1.118 121.133 119.950 0.109 0.000 2.860 93 F HA 0.325 4.852 4.527 -0.000 0.000 0.435 93 F C -2.971 172.880 175.800 0.084 0.000 1.174 93 F CA -2.753 55.322 58.000 0.125 0.000 1.126 93 F CB -0.438 38.591 39.000 0.048 0.000 2.569 93 F HN -0.174 nan 8.300 nan 0.000 0.495 94 P HA -0.075 nan 4.420 nan 0.000 0.271 94 P C -0.893 176.554 177.300 0.244 0.000 1.212 94 P CA 0.726 63.946 63.100 0.200 0.000 0.788 94 P CB 0.393 32.209 31.700 0.193 0.000 0.865 95 Y N -0.096 120.322 120.300 0.195 0.000 2.425 95 Y HA 0.164 4.714 4.550 -0.000 0.000 0.347 95 Y C 0.663 176.729 175.900 0.277 0.000 0.976 95 Y CA -0.025 58.205 58.100 0.217 0.000 1.190 95 Y CB 0.081 38.588 38.460 0.079 0.000 1.136 95 Y HN 0.333 nan 8.280 nan 0.000 0.517 96 Y N 5.556 126.109 120.300 0.421 0.000 2.758 96 Y HA 0.339 4.889 4.550 -0.000 0.000 0.351 96 Y C -0.120 175.930 175.900 0.250 0.000 1.214 96 Y CA -0.501 57.733 58.100 0.223 0.000 1.983 96 Y CB -0.608 37.926 38.460 0.124 0.000 2.062 96 Y HN 0.328 nan 8.280 nan 0.000 0.416 97 V N -0.313 119.694 119.914 0.154 0.000 3.159 97 V HA 0.491 4.611 4.120 -0.000 0.000 0.308 97 V C -1.331 174.821 176.094 0.097 0.000 1.190 97 V CA -1.056 61.324 62.300 0.132 0.000 1.037 97 V CB 2.120 34.029 31.823 0.145 0.000 1.060 97 V HN 0.371 nan 8.190 nan 0.000 0.437 98 H N 1.912 120.989 119.070 0.011 0.000 2.762 98 H HA 0.667 5.223 4.556 -0.000 0.000 0.310 98 H C -0.592 174.770 175.328 0.057 0.000 1.004 98 H CA 0.552 56.617 56.048 0.029 0.000 1.267 98 H CB 1.271 31.037 29.762 0.007 0.000 1.437 98 H HN 1.185 nan 8.280 nan 0.000 0.498 99 T N 4.747 119.479 114.554 0.296 0.000 2.929 99 T HA 0.692 5.042 4.350 -0.000 0.000 0.284 99 T C -0.106 174.825 174.700 0.384 0.000 1.014 99 T CA -0.563 61.665 62.100 0.212 0.000 1.051 99 T CB 0.657 69.490 68.868 -0.059 0.000 1.028 99 T HN 0.526 nan 8.240 nan 0.000 0.485 100 I N 3.360 124.089 120.570 0.265 0.000 2.994 100 I HA 0.605 4.775 4.170 -0.000 0.000 0.306 100 I C -0.748 175.485 176.117 0.194 0.000 1.195 100 I CA -1.446 60.030 61.300 0.293 0.000 1.001 100 I CB 2.414 40.534 38.000 0.200 0.000 1.244 100 I HN 0.801 nan 8.210 nan 0.000 0.437 101 I N 0.906 121.611 120.570 0.226 0.000 2.913 101 I HA 0.964 5.134 4.170 -0.000 0.000 0.302 101 I C -1.283 174.935 176.117 0.168 0.000 1.246 101 I CA -0.550 60.829 61.300 0.131 0.000 1.010 101 I CB 2.253 40.276 38.000 0.038 0.000 1.259 101 I HN 0.618 nan 8.210 nan 0.000 0.434 102 A N 2.761 125.658 122.820 0.128 0.000 2.566 102 A HA 1.066 5.386 4.320 -0.000 0.000 0.292 102 A C -0.319 177.333 177.584 0.113 0.000 1.112 102 A CA -0.105 52.009 52.037 0.129 0.000 0.707 102 A CB 1.629 20.690 19.000 0.101 0.000 1.302 102 A HN 1.693 nan 8.150 nan 0.000 0.409 103 G N -0.986 107.877 108.800 0.106 0.000 2.392 103 G HA2 0.498 4.458 3.960 -0.000 0.000 0.260 103 G HA3 0.498 4.458 3.960 -0.000 0.000 0.260 103 G C -1.883 173.064 174.900 0.079 0.000 1.226 103 G CA -0.527 44.629 45.100 0.093 0.000 0.913 103 G HN 0.968 nan 8.290 nan 0.000 0.483 104 L N 1.321 122.589 121.223 0.075 0.000 2.334 104 L HA 0.428 4.768 4.340 -0.000 0.000 0.276 104 L C 0.941 177.852 176.870 0.070 0.000 1.014 104 L CA -0.822 54.054 54.840 0.061 0.000 0.815 104 L CB 2.068 44.162 42.059 0.058 0.000 1.268 104 L HN 0.845 nan 8.230 nan 0.000 0.428 105 D N 1.241 121.681 120.400 0.066 0.000 2.149 105 D HA -0.072 4.568 4.640 -0.000 0.000 0.206 105 D C 1.528 177.861 176.300 0.055 0.000 0.967 105 D CA 0.995 55.041 54.000 0.077 0.000 0.848 105 D CB -0.098 40.754 40.800 0.086 0.000 0.998 105 D HN 0.598 nan 8.370 nan 0.000 0.474 106 G N -0.140 108.674 108.800 0.024 0.000 3.181 106 G HA2 0.020 3.980 3.960 -0.000 0.000 0.219 106 G HA3 0.020 3.980 3.960 -0.000 0.000 0.219 106 G C 0.359 175.268 174.900 0.015 0.000 1.182 106 G CA -0.268 44.847 45.100 0.027 0.000 0.791 106 G HN -0.009 nan 8.290 nan 0.000 0.537 107 K N 0.972 121.369 120.400 -0.004 0.000 2.130 107 K HA 0.424 4.744 4.320 -0.000 0.000 0.268 107 K C 0.768 177.334 176.600 -0.056 0.000 0.983 107 K CA -0.825 55.437 56.287 -0.043 0.000 0.893 107 K CB 1.310 33.771 32.500 -0.065 0.000 1.066 107 K HN 0.039 nan 8.250 nan 0.000 0.450 108 G N 0.491 109.219 108.800 -0.120 0.000 2.474 108 G HA2 0.361 4.321 3.960 -0.000 0.000 0.233 108 G HA3 0.361 4.321 3.960 -0.000 0.000 0.233 108 G C -0.683 174.154 174.900 -0.104 0.000 1.278 108 G CA -0.070 44.942 45.100 -0.147 0.000 0.861 108 G HN 0.590 nan 8.290 nan 0.000 0.567 109 A N 0.846 123.642 122.820 -0.041 0.000 2.488 109 A HA 0.654 4.974 4.320 -0.000 0.000 0.295 109 A C -1.015 176.603 177.584 0.057 0.000 1.045 109 A CA -0.451 51.588 52.037 0.003 0.000 0.703 109 A CB 1.993 21.065 19.000 0.120 0.000 1.271 109 A HN 1.174 nan 8.150 nan 0.000 0.400 110 V N 2.303 122.202 119.914 -0.024 0.000 2.656 110 V HA 0.608 4.728 4.120 -0.000 0.000 0.307 110 V C -1.295 174.766 176.094 -0.054 0.000 1.051 110 V CA -0.406 61.916 62.300 0.037 0.000 0.893 110 V CB 1.693 33.510 31.823 -0.010 0.000 0.999 110 V HN 0.854 nan 8.190 nan 0.000 0.426 111 Y N 1.785 122.092 120.300 0.013 0.000 2.536 111 Y HA 0.705 5.255 4.550 -0.000 0.000 0.347 111 Y C 0.286 176.131 175.900 -0.092 0.000 1.000 111 Y CA -0.575 57.486 58.100 -0.064 0.000 1.051 111 Y CB 2.523 40.959 38.460 -0.040 0.000 1.259 111 Y HN 0.657 nan 8.280 nan 0.000 0.468 112 S N 1.782 117.386 115.700 -0.160 0.000 2.541 112 S HA 0.824 5.294 4.470 -0.000 0.000 0.280 112 S C -1.649 172.701 174.600 -0.418 0.000 1.112 112 S CA -0.645 57.507 58.200 -0.079 0.000 0.925 112 S CB 1.070 64.322 63.200 0.086 0.000 1.067 112 S HN 0.362 nan 8.310 nan 0.000 0.479 113 F N 0.847 120.800 119.950 0.004 0.000 2.561 113 F HA 0.573 5.100 4.527 -0.000 0.000 0.321 113 F C 0.499 176.180 175.800 -0.199 0.000 1.065 113 F CA -1.079 56.897 58.000 -0.039 0.000 0.934 113 F CB 0.921 39.899 39.000 -0.038 0.000 1.215 113 F HN 0.541 nan 8.300 nan 0.000 0.471 114 D N 2.266 122.694 120.400 0.046 0.000 2.344 114 D HA 0.233 4.873 4.640 -0.000 0.000 0.244 114 D C -1.552 174.758 176.300 0.016 0.000 1.134 114 D CA -1.888 52.090 54.000 -0.036 0.000 0.930 114 D CB 1.047 41.867 40.800 0.034 0.000 1.175 114 D HN 0.140 nan 8.370 nan 0.000 0.437 115 P HA -0.058 nan 4.420 nan 0.000 0.234 115 P C 0.642 177.987 177.300 0.075 0.000 1.167 115 P CA 0.677 63.792 63.100 0.026 0.000 0.763 115 P CB 0.107 31.787 31.700 -0.032 0.000 0.835 116 V N -5.439 114.516 119.914 0.069 0.000 3.085 116 V HA 0.702 4.822 4.120 -0.000 0.000 0.345 116 V C 1.261 177.475 176.094 0.200 0.000 1.397 116 V CA 0.174 62.519 62.300 0.075 0.000 1.165 116 V CB -0.189 31.626 31.823 -0.013 0.000 1.153 116 V HN 0.235 nan 8.190 nan 0.000 0.495 117 G N 0.273 109.198 108.800 0.207 0.000 2.259 117 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.217 117 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.217 117 G C 0.467 175.550 174.900 0.304 0.000 1.001 117 G CA 0.216 45.481 45.100 0.275 0.000 0.627 117 G HN 1.113 nan 8.290 nan 0.000 0.501 118 S N 0.769 116.591 115.700 0.204 0.000 2.552 118 S HA 0.530 5.000 4.470 -0.000 0.000 0.289 118 S C -0.007 174.684 174.600 0.152 0.000 1.304 118 S CA 0.787 59.065 58.200 0.129 0.000 1.063 118 S CB 0.040 63.264 63.200 0.041 0.000 0.848 118 S HN 1.722 nan 8.310 nan 0.000 0.499 119 Y N 1.088 121.315 120.300 -0.121 0.000 2.638 119 Y HA 0.860 5.410 4.550 -0.000 0.000 0.335 119 Y C -0.871 174.894 175.900 -0.225 0.000 1.155 119 Y CA -1.150 56.759 58.100 -0.318 0.000 1.046 119 Y CB 1.135 39.213 38.460 -0.637 0.000 1.303 119 Y HN 0.565 nan 8.280 nan 0.000 0.460 120 E N 0.796 120.816 120.200 -0.300 0.000 2.407 120 E HA 0.379 4.729 4.350 -0.000 0.000 0.279 120 E C -1.817 174.602 176.600 -0.302 0.000 1.012 120 E CA -0.917 55.290 56.400 -0.322 0.000 0.800 120 E CB 2.098 31.648 29.700 -0.249 0.000 1.276 120 E HN 0.749 nan 8.360 nan 0.000 0.452 121 R N 1.590 121.827 120.500 -0.439 0.000 2.410 121 R HA 0.479 4.819 4.340 -0.000 0.000 0.288 121 R C -0.652 175.405 176.300 -0.404 0.000 1.051 121 R CA -0.026 55.624 56.100 -0.751 0.000 1.021 121 R CB 0.781 30.599 30.300 -0.803 0.000 1.032 121 R HN 0.574 nan 8.270 nan 0.000 0.481 122 E N 1.396 121.392 120.200 -0.340 0.000 2.408 122 E HA 0.037 4.387 4.350 -0.000 0.000 0.275 122 E C -0.464 176.048 176.600 -0.147 0.000 0.935 122 E CA -0.715 55.571 56.400 -0.191 0.000 0.775 122 E CB 2.110 31.735 29.700 -0.126 0.000 1.277 122 E HN 0.528 nan 8.360 nan 0.000 0.455 123 Q N 0.252 119.994 119.800 -0.097 0.000 2.020 123 Q HA 0.002 4.342 4.340 -0.000 0.000 0.198 123 Q C 0.085 176.065 176.000 -0.034 0.000 0.974 123 Q CA 1.459 57.226 55.803 -0.059 0.000 0.829 123 Q CB 0.191 28.916 28.738 -0.020 0.000 0.894 123 Q HN 0.610 nan 8.270 nan 0.000 0.433 124 C N -1.300 117.986 119.300 -0.023 0.000 3.170 124 C HA 0.917 5.377 4.460 -0.000 0.000 0.319 124 C C -1.357 173.632 174.990 -0.002 0.000 1.260 124 C CA -1.235 57.781 59.018 -0.003 0.000 1.374 124 C CB 1.652 29.395 27.740 0.006 0.000 1.739 124 C HN 0.494 nan 8.230 nan 0.000 0.479 125 R N 1.542 122.051 120.500 0.015 0.000 2.563 125 R HA 0.729 5.069 4.340 -0.000 0.000 0.262 125 R C -1.152 175.156 176.300 0.014 0.000 1.128 125 R CA 0.435 56.547 56.100 0.021 0.000 0.969 125 R CB 0.994 31.321 30.300 0.045 0.000 1.251 125 R HN 1.915 nan 8.270 nan 0.000 0.442 126 A N 1.894 124.703 122.820 -0.019 0.000 2.306 126 A HA 0.895 5.215 4.320 -0.000 0.000 0.330 126 A C -0.388 177.096 177.584 -0.168 0.000 1.146 126 A CA -0.291 51.706 52.037 -0.066 0.000 0.827 126 A CB 1.506 20.459 19.000 -0.079 0.000 1.178 126 A HN 0.953 nan 8.150 nan 0.000 0.490 127 G N -0.903 107.750 108.800 -0.245 0.000 2.719 127 G HA2 0.789 4.749 3.960 -0.000 0.000 0.298 127 G HA3 0.789 4.749 3.960 -0.000 0.000 0.298 127 G C -0.101 174.625 174.900 -0.291 0.000 1.411 127 G CA 0.199 44.991 45.100 -0.514 0.000 0.991 127 G HN 2.285 nan 8.290 nan 0.000 0.509 128 G N -0.367 108.290 108.800 -0.238 0.000 2.409 128 G HA2 0.394 4.354 3.960 -0.000 0.000 0.421 128 G HA3 0.394 4.354 3.960 -0.000 0.000 0.421 128 G C 1.187 176.021 174.900 -0.110 0.000 1.259 128 G CA 0.704 45.732 45.100 -0.119 0.000 1.011 128 G HN 1.981 nan 8.290 nan 0.000 0.497 129 A N -0.307 122.432 122.820 -0.135 0.000 1.870 129 A HA 0.205 4.525 4.320 -0.000 0.000 0.219 129 A C 2.751 180.182 177.584 -0.256 0.000 1.224 129 A CA 4.077 55.986 52.037 -0.214 0.000 0.650 129 A CB -1.144 17.563 19.000 -0.489 0.000 0.836 129 A HN 2.531 nan 8.150 nan 0.000 0.454 130 A N -0.843 121.752 122.820 -0.376 0.000 2.265 130 A HA 0.508 4.828 4.320 -0.000 0.000 0.213 130 A C 1.953 179.446 177.584 -0.153 0.000 1.255 130 A CA 1.180 53.077 52.037 -0.233 0.000 0.862 130 A CB -0.963 17.868 19.000 -0.282 0.000 0.852 130 A HN 1.064 nan 8.150 nan 0.000 0.484 131 A N 0.777 123.523 122.820 -0.124 0.000 1.865 131 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 131 A C 2.465 180.017 177.584 -0.053 0.000 1.191 131 A CA 2.197 54.177 52.037 -0.096 0.000 0.623 131 A CB -1.070 17.882 19.000 -0.080 0.000 0.826 131 A HN 1.053 nan 8.150 nan 0.000 0.444 132 S N -0.662 115.024 115.700 -0.024 0.000 2.465 132 S HA -0.075 4.395 4.470 -0.000 0.000 0.241 132 S C 1.421 176.019 174.600 -0.003 0.000 1.000 132 S CA 1.586 59.785 58.200 -0.002 0.000 0.964 132 S CB -0.372 62.839 63.200 0.017 0.000 0.763 132 S HN 0.280 nan 8.310 nan 0.000 0.512 133 L N 0.560 121.770 121.223 -0.021 0.000 2.253 133 L HA 0.395 4.735 4.340 -0.000 0.000 0.205 133 L C 2.273 179.124 176.870 -0.032 0.000 1.078 133 L CA 0.873 55.697 54.840 -0.027 0.000 0.805 133 L CB -0.495 41.540 42.059 -0.040 0.000 0.963 133 L HN 0.272 nan 8.230 nan 0.000 0.459 134 I N -1.548 118.986 120.570 -0.060 0.000 2.500 134 I HA -0.169 4.001 4.170 -0.000 0.000 0.252 134 I C 2.283 178.427 176.117 0.045 0.000 1.142 134 I CA 0.494 61.776 61.300 -0.029 0.000 1.451 134 I CB -0.247 37.670 38.000 -0.138 0.000 1.093 134 I HN 0.208 nan 8.210 nan 0.000 0.430 135 M N 0.814 120.419 119.600 0.010 0.000 2.065 135 M HA -0.119 4.361 4.480 -0.000 0.000 0.259 135 M C -0.086 176.233 176.300 0.032 0.000 1.071 135 M CA 2.280 57.588 55.300 0.014 0.000 1.109 135 M CB -2.504 30.097 32.600 0.001 0.000 1.313 135 M HN 0.019 nan 8.290 nan 0.000 0.408 136 P HA -0.187 nan 4.420 nan 0.000 0.216 136 P C 1.668 179.021 177.300 0.089 0.000 1.153 136 P CA 1.162 64.294 63.100 0.052 0.000 0.858 136 P CB -0.361 31.373 31.700 0.056 0.000 0.789 137 F N 0.253 120.180 119.950 -0.039 0.000 2.069 137 F HA -0.199 4.328 4.527 -0.000 0.000 0.298 137 F C 1.881 177.660 175.800 -0.036 0.000 1.113 137 F CA 1.465 59.442 58.000 -0.039 0.000 1.214 137 F CB -1.218 37.753 39.000 -0.048 0.000 0.978 137 F HN -0.250 nan 8.300 nan 0.000 0.474 138 L N 0.696 121.839 121.223 -0.132 0.000 2.042 138 L HA -0.256 4.083 4.340 -0.000 0.000 0.210 138 L C 2.144 178.898 176.870 -0.193 0.000 1.076 138 L CA 1.946 56.650 54.840 -0.227 0.000 0.749 138 L CB -1.636 40.377 42.059 -0.075 0.000 0.893 138 L HN 0.127 nan 8.230 nan 0.000 0.432 139 D N -1.071 119.265 120.400 -0.106 0.000 2.158 139 D HA -0.201 4.439 4.640 -0.000 0.000 0.197 139 D C 2.140 178.374 176.300 -0.111 0.000 0.995 139 D CA 1.137 55.088 54.000 -0.082 0.000 0.846 139 D CB -0.069 40.706 40.800 -0.041 0.000 0.941 139 D HN 0.385 nan 8.370 nan 0.000 0.456 140 N N -0.503 118.111 118.700 -0.143 0.000 2.197 140 N HA -0.104 4.636 4.740 -0.000 0.000 0.184 140 N C 1.409 176.787 175.510 -0.220 0.000 1.030 140 N CA 0.623 53.587 53.050 -0.143 0.000 0.851 140 N CB 0.217 38.653 38.487 -0.085 0.000 1.003 140 N HN 0.025 nan 8.380 nan 0.000 0.430 141 Q N 0.380 119.935 119.800 -0.408 0.000 2.378 141 Q HA 0.051 4.391 4.340 -0.000 0.000 0.205 141 Q C 1.822 177.639 176.000 -0.305 0.000 0.954 141 Q CA 0.405 55.960 55.803 -0.414 0.000 0.901 141 Q CB 0.391 28.692 28.738 -0.728 0.000 0.981 141 Q HN 0.306 nan 8.270 nan 0.000 0.483 142 V N 0.753 120.505 119.914 -0.270 0.000 2.635 142 V HA 0.032 4.152 4.120 -0.000 0.000 0.233 142 V C 0.384 176.375 176.094 -0.172 0.000 1.097 142 V CA 0.295 62.468 62.300 -0.211 0.000 1.134 142 V CB -0.114 31.615 31.823 -0.157 0.000 0.841 142 V HN 0.218 nan 8.190 nan 0.000 0.496 143 N N 2.827 121.453 118.700 -0.123 0.000 2.466 143 N HA 0.133 4.873 4.740 -0.000 0.000 0.263 143 N C -0.092 175.369 175.510 -0.081 0.000 1.178 143 N CA 0.164 53.165 53.050 -0.081 0.000 0.983 143 N CB -0.066 38.390 38.487 -0.053 0.000 1.331 143 N HN 0.518 nan 8.380 nan 0.000 0.500 144 K N 1.569 121.951 120.400 -0.030 0.000 3.713 144 K HA -0.284 4.036 4.320 -0.000 0.000 0.509 144 K C -1.273 175.280 176.600 -0.078 0.000 2.332 144 K CA 0.848 57.125 56.287 -0.017 0.000 1.730 144 K CB 0.020 32.501 32.500 -0.032 0.000 1.106 144 K HN 0.386 nan 8.250 nan 0.000 0.356 145 Y N 3.908 124.214 120.300 0.011 0.000 2.320 145 Y HA 0.318 4.868 4.550 -0.000 0.000 0.334 145 Y C 0.257 176.187 175.900 0.049 0.000 1.055 145 Y CA -0.638 57.475 58.100 0.023 0.000 1.143 145 Y CB 0.875 39.349 38.460 0.022 0.000 1.193 145 Y HN 0.400 nan 8.280 nan 0.000 0.477 146 L N 4.428 125.481 121.223 -0.282 0.000 2.439 146 L HA 0.236 4.576 4.340 -0.000 0.000 0.269 146 L C 0.501 177.542 176.870 0.286 0.000 1.179 146 L CA -0.351 54.486 54.840 -0.006 0.000 0.828 146 L CB 0.448 42.442 42.059 -0.108 0.000 1.106 146 L HN 0.649 nan 8.230 nan 0.000 0.467 147 S N 0.819 116.620 115.700 0.170 0.000 2.646 147 S HA 0.190 4.660 4.470 -0.000 0.000 0.276 147 S C 0.862 175.463 174.600 0.001 0.000 1.222 147 S CA -0.713 57.551 58.200 0.106 0.000 1.014 147 S CB 1.861 65.067 63.200 0.011 0.000 0.991 147 S HN 0.469 nan 8.310 nan 0.000 0.533 148 V N 1.562 121.173 119.914 -0.505 0.000 2.324 148 V HA -0.231 3.889 4.120 -0.000 0.000 0.250 148 V C 2.252 178.234 176.094 -0.186 0.000 1.060 148 V CA 2.657 64.519 62.300 -0.730 0.000 1.042 148 V CB -1.121 30.017 31.823 -1.141 0.000 0.650 148 V HN 0.991 nan 8.190 nan 0.000 0.450 149 E N -0.253 119.862 120.200 -0.141 0.000 2.110 149 E HA -0.248 4.102 4.350 -0.000 0.000 0.193 149 E C 2.128 178.722 176.600 -0.010 0.000 0.988 149 E CA 1.635 58.003 56.400 -0.053 0.000 0.804 149 E CB -0.188 29.484 29.700 -0.047 0.000 0.745 149 E HN 0.760 nan 8.360 nan 0.000 0.458 150 E N 0.007 120.209 120.200 0.004 0.000 2.046 150 E HA -0.109 4.241 4.350 -0.000 0.000 0.190 150 E C 1.937 178.565 176.600 0.046 0.000 0.982 150 E CA 0.773 57.183 56.400 0.018 0.000 0.800 150 E CB -0.085 29.622 29.700 0.010 0.000 0.756 150 E HN 0.036 nan 8.360 nan 0.000 0.449 151 V N 1.118 121.092 119.914 0.099 0.000 2.282 151 V HA -0.309 3.811 4.120 -0.000 0.000 0.249 151 V C 2.346 178.513 176.094 0.122 0.000 1.057 151 V CA 1.964 64.351 62.300 0.145 0.000 1.032 151 V CB -0.480 31.526 31.823 0.306 0.000 0.645 151 V HN 0.377 nan 8.190 nan 0.000 0.447 152 I N -0.673 119.959 120.570 0.103 0.000 2.264 152 I HA -0.298 3.872 4.170 -0.000 0.000 0.248 152 I C 2.562 178.707 176.117 0.046 0.000 1.111 152 I CA 1.676 63.028 61.300 0.086 0.000 1.382 152 I CB -0.480 37.566 38.000 0.076 0.000 1.060 152 I HN 0.345 nan 8.210 nan 0.000 0.418 153 K N 0.832 121.248 120.400 0.026 0.000 2.009 153 K HA -0.177 4.143 4.320 -0.000 0.000 0.210 153 K C 2.096 178.734 176.600 0.062 0.000 1.049 153 K CA 1.390 57.683 56.287 0.010 0.000 0.929 153 K CB -0.335 32.171 32.500 0.011 0.000 0.714 153 K HN 0.283 nan 8.250 nan 0.000 0.440 154 L N 0.829 122.107 121.223 0.092 0.000 2.043 154 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 154 L C 2.473 179.462 176.870 0.199 0.000 1.075 154 L CA 1.032 55.967 54.840 0.159 0.000 0.752 154 L CB -0.759 41.341 42.059 0.068 0.000 0.891 154 L HN 0.029 nan 8.230 nan 0.000 0.432 155 V N -0.060 119.955 119.914 0.169 0.000 2.233 155 V HA -0.305 3.815 4.120 -0.000 0.000 0.247 155 V C 2.694 178.955 176.094 0.278 0.000 1.050 155 V CA 1.862 64.307 62.300 0.242 0.000 1.010 155 V CB -0.580 31.377 31.823 0.223 0.000 0.637 155 V HN 0.412 nan 8.190 nan 0.000 0.444 156 R N -0.131 120.448 120.500 0.132 0.000 2.096 156 R HA -0.217 4.123 4.340 -0.000 0.000 0.240 156 R C 2.073 178.421 176.300 0.080 0.000 1.139 156 R CA 2.088 58.217 56.100 0.048 0.000 0.952 156 R CB -0.643 29.564 30.300 -0.156 0.000 0.854 156 R HN 0.560 nan 8.270 nan 0.000 0.436 157 D N 0.082 120.518 120.400 0.060 0.000 2.092 157 D HA -0.116 4.524 4.640 -0.000 0.000 0.193 157 D C 2.016 178.296 176.300 -0.034 0.000 0.994 157 D CA 1.368 55.372 54.000 0.008 0.000 0.828 157 D CB -0.470 40.354 40.800 0.040 0.000 0.963 157 D HN 0.033 nan 8.370 nan 0.000 0.450 158 S N 0.027 115.753 115.700 0.044 0.000 2.372 158 S HA -0.198 4.272 4.470 -0.000 0.000 0.227 158 S C 1.873 176.346 174.600 -0.211 0.000 1.044 158 S CA 1.002 59.158 58.200 -0.073 0.000 1.050 158 S CB -0.483 62.717 63.200 -0.000 0.000 0.901 158 S HN 0.226 nan 8.310 nan 0.000 0.447 159 F N 1.780 121.714 119.950 -0.027 0.000 2.206 159 F HA -0.094 4.433 4.527 -0.000 0.000 0.298 159 F C 2.878 178.648 175.800 -0.049 0.000 1.090 159 F CA 1.365 59.344 58.000 -0.035 0.000 1.323 159 F CB -1.033 37.951 39.000 -0.026 0.000 1.028 159 F HN 0.275 nan 8.300 nan 0.000 0.492 160 T N -2.910 111.694 114.554 0.082 0.000 2.701 160 T HA -0.166 4.184 4.350 -0.000 0.000 0.263 160 T C 2.183 176.864 174.700 -0.032 0.000 1.040 160 T CA 1.427 63.539 62.100 0.020 0.000 1.147 160 T CB -0.943 67.916 68.868 -0.016 0.000 0.865 160 T HN 0.111 nan 8.240 nan 0.000 0.426 161 S N 2.370 118.012 115.700 -0.097 0.000 2.368 161 S HA -0.110 4.360 4.470 -0.000 0.000 0.226 161 S C 2.669 177.212 174.600 -0.095 0.000 1.044 161 S CA 1.336 59.456 58.200 -0.134 0.000 1.062 161 S CB -1.081 61.970 63.200 -0.249 0.000 0.931 161 S HN 0.759 nan 8.310 nan 0.000 0.440 162 A N 1.252 124.002 122.820 -0.118 0.000 1.917 162 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 162 A C 2.336 179.923 177.584 0.004 0.000 1.182 162 A CA 2.203 54.187 52.037 -0.090 0.000 0.633 162 A CB -1.445 17.425 19.000 -0.215 0.000 0.819 162 A HN 0.526 nan 8.150 nan 0.000 0.448 163 T N -0.029 114.540 114.554 0.025 0.000 2.788 163 T HA -0.123 4.227 4.350 -0.000 0.000 0.268 163 T C 1.773 176.503 174.700 0.051 0.000 1.044 163 T CA 1.452 63.590 62.100 0.063 0.000 1.139 163 T CB -0.221 68.688 68.868 0.068 0.000 0.867 163 T HN 0.489 nan 8.240 nan 0.000 0.454 164 E N 1.113 121.325 120.200 0.020 0.000 2.047 164 E HA -0.030 4.320 4.350 -0.000 0.000 0.191 164 E C 2.273 178.883 176.600 0.016 0.000 0.987 164 E CA 0.914 57.320 56.400 0.010 0.000 0.799 164 E CB -0.071 29.620 29.700 -0.015 0.000 0.752 164 E HN 0.291 nan 8.360 nan 0.000 0.449 165 R N -0.170 120.341 120.500 0.019 0.000 2.334 165 R HA 0.131 4.471 4.340 -0.000 0.000 0.216 165 R C 0.203 176.533 176.300 0.050 0.000 0.905 165 R CA 0.083 56.195 56.100 0.019 0.000 1.064 165 R CB -0.104 30.197 30.300 0.000 0.000 1.046 165 R HN 0.221 nan 8.270 nan 0.000 0.508 166 H N 0.273 119.341 119.070 -0.003 0.000 2.658 166 H HA 0.185 4.741 4.556 -0.000 0.000 0.337 166 H C 1.572 176.918 175.328 0.030 0.000 1.009 166 H CA -0.388 55.666 56.048 0.010 0.000 1.231 166 H CB 1.193 30.953 29.762 -0.003 0.000 1.508 166 H HN -0.048 nan 8.280 nan 0.000 0.517 167 I N 0.959 121.578 120.570 0.082 0.000 2.286 167 I HA -0.210 3.960 4.170 -0.000 0.000 0.248 167 I C 1.426 177.681 176.117 0.230 0.000 1.115 167 I CA 1.173 62.558 61.300 0.142 0.000 1.392 167 I CB -0.140 37.920 38.000 0.102 0.000 1.065 167 I HN 0.616 nan 8.210 nan 0.000 0.418 168 Q N 1.324 121.372 119.800 0.414 0.000 2.124 168 Q HA 0.018 4.358 4.340 -0.000 0.000 0.202 168 Q C 0.825 176.916 176.000 0.151 0.000 0.977 168 Q CA 0.888 56.844 55.803 0.255 0.000 0.850 168 Q CB -0.143 28.737 28.738 0.236 0.000 0.901 168 Q HN 0.449 nan 8.270 nan 0.000 0.429 169 V N 0.289 120.286 119.914 0.137 0.000 2.686 169 V HA 0.516 4.636 4.120 -0.000 0.000 0.295 169 V C 0.614 176.781 176.094 0.121 0.000 1.055 169 V CA 0.628 62.986 62.300 0.097 0.000 1.050 169 V CB 0.946 32.805 31.823 0.059 0.000 0.984 169 V HN 0.523 nan 8.190 nan 0.000 0.482 170 G N 2.284 111.157 108.800 0.122 0.000 2.356 170 G HA2 0.389 4.349 3.960 -0.000 0.000 0.288 170 G HA3 0.389 4.349 3.960 -0.000 0.000 0.288 170 G C -0.623 174.333 174.900 0.093 0.000 1.302 170 G CA 0.233 45.395 45.100 0.104 0.000 0.887 170 G HN 0.573 nan 8.290 nan 0.000 0.521 171 D N -1.549 118.903 120.400 0.088 0.000 4.018 171 D HA -0.134 4.506 4.640 -0.000 0.000 0.207 171 D C 0.923 177.290 176.300 0.112 0.000 1.219 171 D CA 3.627 57.692 54.000 0.108 0.000 2.366 171 D CB -1.434 39.443 40.800 0.129 0.000 1.202 171 D HN 1.967 nan 8.370 nan 0.000 0.414 172 G N -0.473 108.380 108.800 0.089 0.000 2.673 172 G HA2 0.551 4.511 3.960 -0.000 0.000 0.292 172 G HA3 0.551 4.511 3.960 -0.000 0.000 0.292 172 G C -2.155 172.673 174.900 -0.121 0.000 1.450 172 G CA -0.298 44.797 45.100 -0.009 0.000 0.837 172 G HN 0.322 nan 8.290 nan 0.000 0.505 173 L N 0.165 121.169 121.223 -0.365 0.000 2.356 173 L HA 0.844 5.184 4.340 -0.000 0.000 0.277 173 L C -0.504 176.229 176.870 -0.229 0.000 0.996 173 L CA -0.846 53.774 54.840 -0.367 0.000 0.822 173 L CB 1.957 43.774 42.059 -0.403 0.000 1.256 173 L HN 0.646 nan 8.230 nan 0.000 0.413 174 E N 4.952 125.102 120.200 -0.084 0.000 2.199 174 E HA 0.622 4.972 4.350 -0.000 0.000 0.265 174 E C -1.460 175.120 176.600 -0.033 0.000 0.882 174 E CA -0.501 55.945 56.400 0.076 0.000 0.759 174 E CB 1.276 31.062 29.700 0.142 0.000 1.148 174 E HN 0.680 nan 8.360 nan 0.000 0.412 175 I N 4.288 124.863 120.570 0.009 0.000 2.474 175 I HA 0.345 4.515 4.170 -0.000 0.000 0.294 175 I C -0.984 175.156 176.117 0.039 0.000 1.005 175 I CA -1.178 60.136 61.300 0.023 0.000 1.113 175 I CB 1.379 39.425 38.000 0.076 0.000 1.289 175 I HN 0.380 nan 8.210 nan 0.000 0.436 176 L N 6.587 127.839 121.223 0.048 0.000 2.305 176 L HA 0.489 4.829 4.340 -0.000 0.000 0.284 176 L C -0.614 176.310 176.870 0.091 0.000 1.013 176 L CA -0.174 54.701 54.840 0.058 0.000 0.819 176 L CB 1.476 43.565 42.059 0.049 0.000 1.227 176 L HN 0.379 nan 8.230 nan 0.000 0.417 177 I N 4.138 124.765 120.570 0.096 0.000 2.339 177 I HA 0.405 4.575 4.170 -0.000 0.000 0.290 177 I C -0.340 175.854 176.117 0.129 0.000 0.994 177 I CA -0.378 61.001 61.300 0.133 0.000 1.191 177 I CB 1.709 39.773 38.000 0.106 0.000 1.343 177 I HN 0.124 nan 8.210 nan 0.000 0.458 178 V N 5.956 125.967 119.914 0.163 0.000 2.398 178 V HA 0.744 4.864 4.120 -0.000 0.000 0.286 178 V C 0.252 176.449 176.094 0.171 0.000 1.026 178 V CA -0.249 62.135 62.300 0.139 0.000 0.868 178 V CB 1.505 33.400 31.823 0.120 0.000 0.982 178 V HN 0.943 nan 8.190 nan 0.000 0.443 179 T N 1.503 116.135 114.554 0.130 0.000 2.778 179 T HA 0.558 4.908 4.350 -0.000 0.000 0.293 179 T C -0.335 174.419 174.700 0.091 0.000 1.144 179 T CA -1.123 61.056 62.100 0.132 0.000 1.010 179 T CB 1.720 70.655 68.868 0.112 0.000 1.325 179 T HN 0.676 nan 8.240 nan 0.000 0.515 183 G N 0.168 108.996 108.800 0.047 0.000 2.341 183 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.196 183 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.196 183 G C -1.381 173.554 174.900 0.057 0.000 1.231 183 G CA -0.247 44.882 45.100 0.048 0.000 1.155 183 G HN 0.211 nan 8.290 nan 0.000 0.529 184 V N 1.392 121.337 119.914 0.052 0.000 2.407 184 V HA 0.706 4.826 4.120 -0.000 0.000 0.291 184 V C 0.416 176.538 176.094 0.047 0.000 1.018 184 V CA -0.478 61.857 62.300 0.058 0.000 0.842 184 V CB 1.429 33.289 31.823 0.062 0.000 0.996 184 V HN 0.844 nan 8.190 nan 0.000 0.426 185 R N 4.023 124.552 120.500 0.049 0.000 2.445 185 R HA 0.594 4.934 4.340 -0.000 0.000 0.308 185 R C -0.739 175.582 176.300 0.035 0.000 0.961 185 R CA -0.729 55.392 56.100 0.035 0.000 0.862 185 R CB 1.306 31.625 30.300 0.031 0.000 1.144 185 R HN 0.622 nan 8.270 nan 0.000 0.447 186 K N 2.634 123.046 120.400 0.021 0.000 2.182 186 K HA 0.283 4.603 4.320 -0.000 0.000 0.262 186 K C -0.836 175.762 176.600 -0.004 0.000 0.957 186 K CA -0.533 55.764 56.287 0.016 0.000 0.842 186 K CB 1.956 34.464 32.500 0.012 0.000 1.099 186 K HN 0.518 nan 8.250 nan 0.000 0.438 187 E N 1.897 122.091 120.200 -0.011 0.000 2.312 187 E HA 0.439 4.789 4.350 -0.000 0.000 0.267 187 E C -1.498 175.032 176.600 -0.116 0.000 0.894 187 E CA -0.925 55.413 56.400 -0.103 0.000 0.773 187 E CB 2.169 31.822 29.700 -0.078 0.000 1.241 187 E HN 0.327 nan 8.360 nan 0.000 0.432 188 F N 1.761 121.397 119.950 -0.524 0.000 2.591 188 F HA 0.500 5.027 4.527 -0.000 0.000 0.309 188 F C -1.962 173.436 175.800 -0.670 0.000 1.098 188 F CA -0.432 57.321 58.000 -0.412 0.000 0.937 188 F CB 1.243 40.121 39.000 -0.204 0.000 1.250 188 F HN 0.419 nan 8.300 nan 0.000 0.447 189 Y N 2.561 122.286 120.300 -0.958 0.000 2.553 189 Y HA 0.431 4.981 4.550 -0.000 0.000 0.347 189 Y C -0.421 174.877 175.900 -1.003 0.000 1.019 189 Y CA -1.082 56.598 58.100 -0.700 0.000 1.032 189 Y CB 1.948 40.205 38.460 -0.339 0.000 1.284 189 Y HN 0.476 nan 8.280 nan 0.000 0.466 190 E N 2.395 122.399 120.200 -0.326 0.000 2.283 190 E HA 0.547 4.897 4.350 -0.000 0.000 0.271 190 E C -1.043 175.502 176.600 -0.091 0.000 1.031 190 E CA -0.483 55.799 56.400 -0.197 0.000 0.868 190 E CB 1.599 31.305 29.700 0.009 0.000 1.094 190 E HN 0.438 nan 8.360 nan 0.000 0.401 191 L N 1.214 122.412 121.223 -0.041 0.000 2.256 191 L HA 0.440 4.780 4.340 -0.000 0.000 0.261 191 L C 0.009 176.898 176.870 0.031 0.000 1.022 191 L CA -1.128 53.713 54.840 0.002 0.000 0.828 191 L CB 1.411 43.481 42.059 0.020 0.000 1.374 191 L HN 0.286 nan 8.230 nan 0.000 0.436 192 K N 0.237 120.660 120.400 0.037 0.000 2.436 192 K HA 0.108 4.428 4.320 -0.000 0.000 0.275 192 K C 0.316 176.949 176.600 0.054 0.000 0.999 192 K CA 0.186 56.497 56.287 0.041 0.000 0.980 192 K CB 0.645 33.165 32.500 0.035 0.000 0.919 192 K HN 0.398 nan 8.250 nan 0.000 0.484 193 R N 1.428 121.960 120.500 0.053 0.000 2.359 193 R HA -0.009 4.331 4.340 -0.000 0.000 0.231 193 R C 0.143 176.478 176.300 0.059 0.000 0.913 193 R CA -0.024 56.113 56.100 0.062 0.000 1.075 193 R CB -0.028 30.309 30.300 0.062 0.000 1.087 193 R HN 0.679 nan 8.270 nan 0.000 0.515 194 D N 0.000 120.432 120.400 0.053 0.000 6.856 194 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 194 D CA 0.000 54.030 54.000 0.050 0.000 0.868 194 D CB 0.000 40.823 40.800 0.038 0.000 0.688 194 D HN 0.000 nan 8.370 nan 0.000 0.683