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 2jcw_1_A DATA FIRST_RESID 1 DATA SEQUENCE VQAVAVLKGD AGVSGVVKFE QASESEPTTV SYEIAGNSPN AERGFHIHEF DATA SEQUENCE GDATNGcVSA GPHFNPFKKT HGAPTDEVRH VGDMGNVKTD ENGVAKGSFK DATA SEQUENCE DSLIKLIGPT SVVGRSVVIH AGQDDLGKGD TEESLKTGNA GPRPAcGVIG DATA SEQUENCE LTN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.115 176.094 0.036 0.000 1.182 1 V CA 0.000 62.313 62.300 0.022 0.000 1.235 1 V CB 0.000 31.832 31.823 0.015 0.000 1.184 2 Q N 1.900 121.722 119.800 0.037 0.000 2.375 2 Q HA 0.899 5.241 4.340 0.004 0.000 0.271 2 Q C -0.550 175.489 176.000 0.066 0.000 1.074 2 Q CA -0.631 55.207 55.803 0.059 0.000 0.808 2 Q CB 3.118 31.883 28.738 0.045 0.000 1.327 2 Q HN 1.092 nan 8.270 nan 0.000 0.441 3 A N 1.182 124.076 122.820 0.123 0.000 2.566 3 A HA 0.885 5.207 4.320 0.004 0.000 0.292 3 A C -1.641 176.087 177.584 0.241 0.000 1.112 3 A CA -0.650 51.459 52.037 0.120 0.000 0.707 3 A CB 2.229 21.237 19.000 0.013 0.000 1.302 3 A HN 0.440 nan 8.150 nan 0.000 0.409 4 V N -0.459 119.572 119.914 0.196 0.000 3.048 4 V HA 0.826 4.948 4.120 0.004 0.000 0.303 4 V C -0.986 175.220 176.094 0.186 0.000 1.214 4 V CA 0.225 62.652 62.300 0.211 0.000 0.984 4 V CB 1.935 33.823 31.823 0.108 0.000 1.054 4 V HN 2.171 nan 8.190 nan 0.000 0.430 5 A N 5.084 128.034 122.820 0.217 0.000 2.343 5 A HA 0.834 5.157 4.320 0.004 0.000 0.308 5 A C -1.210 176.446 177.584 0.120 0.000 1.092 5 A CA -0.522 51.613 52.037 0.164 0.000 0.751 5 A CB 1.882 21.017 19.000 0.225 0.000 1.203 5 A HN 1.137 nan 8.150 nan 0.000 0.452 6 V N 4.069 124.031 119.914 0.080 0.000 2.350 6 V HA 0.265 4.388 4.120 0.004 0.000 0.276 6 V C -0.071 176.056 176.094 0.055 0.000 1.028 6 V CA -0.224 62.112 62.300 0.061 0.000 0.860 6 V CB 0.937 32.784 31.823 0.041 0.000 0.990 6 V HN 0.732 nan 8.190 nan 0.000 0.453 7 L N 6.109 127.367 121.223 0.060 0.000 2.315 7 L HA 0.502 4.844 4.340 0.004 0.000 0.283 7 L C 0.147 177.033 176.870 0.026 0.000 1.089 7 L CA -0.055 54.813 54.840 0.048 0.000 0.833 7 L CB 0.302 42.399 42.059 0.062 0.000 1.170 7 L HN 0.587 nan 8.230 nan 0.000 0.442 8 K N 1.988 122.396 120.400 0.015 0.000 2.443 8 K HA 0.889 5.211 4.320 0.004 0.000 0.251 8 K C -0.224 176.375 176.600 -0.002 0.000 0.972 8 K CA -0.736 55.556 56.287 0.007 0.000 0.833 8 K CB 2.683 35.187 32.500 0.008 0.000 1.317 8 K HN 0.701 nan 8.250 nan 0.000 0.441 9 G N -0.053 108.746 108.800 -0.003 0.000 2.489 9 G HA2 0.150 4.112 3.960 0.004 0.000 0.305 9 G HA3 0.150 4.112 3.960 0.004 0.000 0.305 9 G C -1.191 173.707 174.900 -0.004 0.000 1.311 9 G CA -0.533 44.563 45.100 -0.007 0.000 0.813 9 G HN 0.536 nan 8.290 nan 0.000 0.480 10 D N 0.075 120.473 120.400 -0.004 0.000 2.395 10 D HA 0.270 4.913 4.640 0.004 0.000 0.213 10 D C 1.566 177.866 176.300 -0.000 0.000 1.110 10 D CA 0.605 54.604 54.000 -0.001 0.000 0.835 10 D CB 1.259 42.059 40.800 -0.000 0.000 0.965 10 D HN 0.432 nan 8.370 nan 0.000 0.505 11 A N 0.042 122.861 122.820 -0.001 0.000 2.387 11 A HA 0.508 4.830 4.320 0.004 0.000 0.234 11 A C 1.648 179.233 177.584 0.001 0.000 1.253 11 A CA 0.526 52.563 52.037 0.000 0.000 0.894 11 A CB 0.183 19.183 19.000 0.000 0.000 0.963 11 A HN 0.176 nan 8.150 nan 0.000 0.508 12 G N -1.431 107.369 108.800 0.000 0.000 2.176 12 G HA2 -0.200 3.763 3.960 0.004 0.000 0.253 12 G HA3 -0.200 3.763 3.960 0.004 0.000 0.253 12 G C 0.155 175.055 174.900 -0.000 0.000 0.979 12 G CA 0.189 45.289 45.100 0.000 0.000 0.641 12 G HN 0.822 nan 8.290 nan 0.000 0.530 13 V N 1.495 121.408 119.914 -0.002 0.000 2.472 13 V HA 0.817 4.940 4.120 0.004 0.000 0.290 13 V C 0.511 176.605 176.094 -0.000 0.000 1.037 13 V CA 0.295 62.593 62.300 -0.003 0.000 0.908 13 V CB 1.561 33.379 31.823 -0.007 0.000 0.985 13 V HN 1.290 nan 8.190 nan 0.000 0.454 14 S N 2.553 118.254 115.700 0.003 0.000 2.588 14 S HA 0.986 5.459 4.470 0.004 0.000 0.269 14 S C -0.499 174.110 174.600 0.015 0.000 1.157 14 S CA -0.081 58.124 58.200 0.010 0.000 0.824 14 S CB 2.112 65.317 63.200 0.009 0.000 1.126 14 S HN 1.575 nan 8.310 nan 0.000 0.464 15 G N -0.439 108.377 108.800 0.027 0.000 2.340 15 G HA2 0.544 4.506 3.960 0.004 0.000 0.299 15 G HA3 0.544 4.506 3.960 0.004 0.000 0.299 15 G C -2.166 172.765 174.900 0.051 0.000 1.291 15 G CA -0.100 45.022 45.100 0.036 0.000 0.841 15 G HN 1.458 nan 8.290 nan 0.000 0.500 16 V N -0.430 119.520 119.914 0.060 0.000 2.760 16 V HA 0.690 4.813 4.120 0.004 0.000 0.309 16 V C -0.625 175.518 176.094 0.081 0.000 1.077 16 V CA -0.665 61.673 62.300 0.063 0.000 0.910 16 V CB 1.828 33.671 31.823 0.033 0.000 1.008 16 V HN 0.795 nan 8.190 nan 0.000 0.424 17 V N 4.838 124.806 119.914 0.090 0.000 2.531 17 V HA 0.596 4.718 4.120 0.004 0.000 0.301 17 V C -0.432 175.607 176.094 -0.093 0.000 1.034 17 V CA -0.910 61.408 62.300 0.030 0.000 0.865 17 V CB 2.004 33.900 31.823 0.122 0.000 0.995 17 V HN 0.770 nan 8.190 nan 0.000 0.424 18 K N 4.024 124.288 120.400 -0.227 0.000 2.156 18 K HA 0.743 5.066 4.320 0.004 0.000 0.254 18 K C -1.278 175.074 176.600 -0.414 0.000 0.950 18 K CA -0.403 55.786 56.287 -0.163 0.000 0.849 18 K CB 2.269 34.717 32.500 -0.086 0.000 1.100 18 K HN 0.431 nan 8.250 nan 0.000 0.434 19 F N 0.194 120.133 119.950 -0.017 0.000 2.565 19 F HA 0.374 4.903 4.527 0.004 0.000 0.313 19 F C 0.117 175.902 175.800 -0.026 0.000 1.091 19 F CA -0.766 57.215 58.000 -0.032 0.000 0.915 19 F CB 2.383 41.368 39.000 -0.025 0.000 1.208 19 F HN 0.475 nan 8.300 nan 0.000 0.453 20 E N 2.426 122.714 120.200 0.146 0.000 2.291 20 E HA 0.338 4.691 4.350 0.004 0.000 0.276 20 E C -1.869 174.775 176.600 0.073 0.000 0.896 20 E CA -0.617 55.833 56.400 0.083 0.000 0.774 20 E CB 1.982 31.702 29.700 0.034 0.000 1.227 20 E HN 0.733 nan 8.360 nan 0.000 0.413 21 Q N 3.576 123.413 119.800 0.063 0.000 2.263 21 Q HA 0.523 4.865 4.340 0.004 0.000 0.266 21 Q C -0.663 175.359 176.000 0.037 0.000 1.002 21 Q CA -0.100 55.734 55.803 0.052 0.000 0.790 21 Q CB 1.767 30.540 28.738 0.058 0.000 1.272 21 Q HN 0.689 nan 8.270 nan 0.000 0.435 22 A N 2.613 125.451 122.820 0.032 0.000 1.854 22 A HA 0.081 4.404 4.320 0.004 0.000 0.214 22 A C 0.448 178.046 177.584 0.023 0.000 1.192 22 A CA 1.598 53.650 52.037 0.025 0.000 0.611 22 A CB 0.026 19.039 19.000 0.021 0.000 0.832 22 A HN 0.714 nan 8.150 nan 0.000 0.442 23 S N -2.360 113.356 115.700 0.026 0.000 2.627 23 S HA 0.461 4.934 4.470 0.004 0.000 0.283 23 S C 0.267 174.886 174.600 0.031 0.000 1.127 23 S CA -0.014 58.201 58.200 0.025 0.000 0.863 23 S CB 1.712 64.925 63.200 0.022 0.000 1.121 23 S HN 0.352 nan 8.310 nan 0.000 0.479 24 E N 1.067 121.285 120.200 0.031 0.000 2.171 24 E HA -0.197 4.156 4.350 0.004 0.000 0.197 24 E C 1.722 178.348 176.600 0.043 0.000 0.997 24 E CA 1.783 58.206 56.400 0.038 0.000 0.810 24 E CB -0.165 29.557 29.700 0.036 0.000 0.738 24 E HN 0.758 nan 8.360 nan 0.000 0.467 25 S N -0.017 115.704 115.700 0.036 0.000 2.461 25 S HA -0.018 4.455 4.470 0.004 0.000 0.228 25 S C 0.736 175.359 174.600 0.038 0.000 1.005 25 S CA 0.062 58.283 58.200 0.035 0.000 0.942 25 S CB 0.049 63.265 63.200 0.026 0.000 0.776 25 S HN 0.064 nan 8.310 nan 0.000 0.514 26 E N 2.899 123.122 120.200 0.039 0.000 2.373 26 E HA 0.404 4.757 4.350 0.004 0.000 0.263 26 E C -2.599 174.033 176.600 0.053 0.000 1.073 26 E CA -2.546 53.878 56.400 0.041 0.000 0.894 26 E CB -0.101 29.620 29.700 0.036 0.000 1.008 26 E HN 0.214 nan 8.360 nan 0.000 0.420 27 P HA 0.110 nan 4.420 nan 0.000 0.274 27 P C -0.573 176.772 177.300 0.075 0.000 1.231 27 P CA -0.032 63.113 63.100 0.075 0.000 0.790 27 P CB 0.550 32.295 31.700 0.075 0.000 0.951 28 T N 1.703 116.314 114.554 0.096 0.000 2.837 28 T HA 0.318 4.670 4.350 0.004 0.000 0.285 28 T C -0.025 174.708 174.700 0.056 0.000 0.984 28 T CA -0.150 62.009 62.100 0.097 0.000 1.049 28 T CB 0.104 69.063 68.868 0.152 0.000 0.947 28 T HN 0.213 nan 8.240 nan 0.000 0.472 29 T N 3.379 117.939 114.554 0.010 0.000 2.743 29 T HA 0.431 4.783 4.350 0.004 0.000 0.293 29 T C -0.058 174.520 174.700 -0.203 0.000 0.945 29 T CA -0.472 61.579 62.100 -0.083 0.000 1.030 29 T CB 0.520 69.352 68.868 -0.059 0.000 0.912 29 T HN 0.303 nan 8.240 nan 0.000 0.483 30 V N 3.829 123.467 119.914 -0.461 0.000 2.398 30 V HA 0.517 4.639 4.120 0.004 0.000 0.286 30 V C 0.028 175.804 176.094 -0.530 0.000 1.026 30 V CA -0.670 61.225 62.300 -0.674 0.000 0.868 30 V CB 1.633 32.836 31.823 -1.034 0.000 0.982 30 V HN 0.929 nan 8.190 nan 0.000 0.443 31 S N 4.479 119.962 115.700 -0.362 0.000 2.500 31 S HA 0.859 5.332 4.470 0.004 0.000 0.301 31 S C -1.125 173.378 174.600 -0.161 0.000 1.092 31 S CA -0.629 57.405 58.200 -0.277 0.000 1.030 31 S CB 1.495 64.559 63.200 -0.226 0.000 1.031 31 S HN 0.755 nan 8.310 nan 0.000 0.483 32 Y N -0.505 119.724 120.300 -0.119 0.000 2.588 32 Y HA 0.803 5.355 4.550 0.004 0.000 0.343 32 Y C -0.866 174.979 175.900 -0.092 0.000 1.065 32 Y CA -1.095 56.950 58.100 -0.093 0.000 1.038 32 Y CB 1.351 39.760 38.460 -0.086 0.000 1.297 32 Y HN 0.602 nan 8.280 nan 0.000 0.467 33 E N 2.833 123.072 120.200 0.065 0.000 2.317 33 E HA 0.570 4.923 4.350 0.004 0.000 0.270 33 E C -2.061 174.572 176.600 0.056 0.000 0.899 33 E CA -0.459 55.951 56.400 0.017 0.000 0.814 33 E CB 1.375 31.055 29.700 -0.034 0.000 1.296 33 E HN 0.774 nan 8.360 nan 0.000 0.404 34 I N 3.020 123.623 120.570 0.055 0.000 2.466 34 I HA 0.658 4.830 4.170 0.004 0.000 0.289 34 I C -0.204 175.913 176.117 0.001 0.000 1.026 34 I CA -0.777 60.531 61.300 0.014 0.000 1.078 34 I CB 1.898 39.873 38.000 -0.042 0.000 1.249 34 I HN 0.486 nan 8.210 nan 0.000 0.429 35 A N 3.557 126.377 122.820 -0.001 0.000 2.350 35 A HA 0.860 5.183 4.320 0.004 0.000 0.318 35 A C 0.707 178.288 177.584 -0.004 0.000 1.132 35 A CA -0.048 51.987 52.037 -0.003 0.000 0.811 35 A CB 1.290 20.290 19.000 -0.001 0.000 1.313 35 A HN 1.248 nan 8.150 nan 0.000 0.454 36 G N 0.206 109.004 108.800 -0.004 0.000 2.141 36 G HA2 -0.202 3.761 3.960 0.004 0.000 0.242 36 G HA3 -0.202 3.761 3.960 0.004 0.000 0.242 36 G C 0.054 174.952 174.900 -0.003 0.000 0.982 36 G CA 0.225 45.323 45.100 -0.003 0.000 0.662 36 G HN 0.789 nan 8.290 nan 0.000 0.527 37 N N 0.234 118.930 118.700 -0.006 0.000 2.405 37 N HA 0.451 5.194 4.740 0.004 0.000 0.269 37 N C 0.444 175.953 175.510 -0.002 0.000 1.249 37 N CA -0.039 53.008 53.050 -0.006 0.000 0.974 37 N CB 0.574 39.052 38.487 -0.015 0.000 1.204 37 N HN 0.166 nan 8.380 nan 0.000 0.565 38 S N 1.734 117.435 115.700 0.002 0.000 2.562 38 S HA 0.193 4.665 4.470 0.004 0.000 0.281 38 S C -2.063 172.538 174.600 0.002 0.000 1.333 38 S CA -0.732 57.470 58.200 0.004 0.000 1.052 38 S CB 0.639 63.843 63.200 0.008 0.000 0.884 38 S HN 0.431 nan 8.310 nan 0.000 0.506 39 P HA 0.175 nan 4.420 nan 0.000 0.277 39 P C -0.719 176.582 177.300 0.003 0.000 1.240 39 P CA -0.397 62.704 63.100 0.001 0.000 0.798 39 P CB 0.280 31.981 31.700 0.002 0.000 0.979 40 N N -1.558 117.144 118.700 0.002 0.000 2.705 40 N HA -0.172 4.571 4.740 0.004 0.000 0.255 40 N C -0.114 175.398 175.510 0.004 0.000 1.008 40 N CA 1.323 54.375 53.050 0.003 0.000 0.742 40 N CB -1.647 36.842 38.487 0.004 0.000 0.906 40 N HN 0.680 nan 8.380 nan 0.000 0.541 41 A N -0.171 122.651 122.820 0.003 0.000 2.486 41 A HA 0.730 5.053 4.320 0.004 0.000 0.289 41 A C -0.566 177.018 177.584 0.001 0.000 1.176 41 A CA -0.657 51.383 52.037 0.004 0.000 0.757 41 A CB 1.817 20.820 19.000 0.006 0.000 1.337 41 A HN 0.155 nan 8.150 nan 0.000 0.423 42 E N 0.622 120.824 120.200 0.004 0.000 2.187 42 E HA 0.534 4.886 4.350 0.004 0.000 0.268 42 E C -1.080 175.524 176.600 0.006 0.000 0.896 42 E CA -0.825 55.575 56.400 0.001 0.000 0.766 42 E CB 1.603 31.308 29.700 0.008 0.000 1.142 42 E HN 0.397 nan 8.360 nan 0.000 0.408 43 R N 1.042 121.536 120.500 -0.010 0.000 2.621 43 R HA 0.372 4.714 4.340 0.004 0.000 0.292 43 R C -0.096 176.216 176.300 0.020 0.000 0.969 43 R CA -0.903 55.204 56.100 0.011 0.000 0.887 43 R CB 1.813 32.107 30.300 -0.011 0.000 1.180 43 R HN 0.693 nan 8.270 nan 0.000 0.450 44 G N 1.769 110.614 108.800 0.075 0.000 2.353 44 G HA2 0.192 4.155 3.960 0.004 0.000 0.239 44 G HA3 0.192 4.155 3.960 0.004 0.000 0.239 44 G C -0.948 173.934 174.900 -0.030 0.000 1.295 44 G CA 0.241 45.354 45.100 0.021 0.000 0.884 44 G HN 0.374 nan 8.290 nan 0.000 0.537 45 F N 2.871 122.481 119.950 -0.565 0.000 2.671 45 F HA 0.525 5.054 4.527 0.004 0.000 0.332 45 F C -0.496 174.998 175.800 -0.510 0.000 1.189 45 F CA -1.154 56.594 58.000 -0.420 0.000 0.988 45 F CB 1.143 39.985 39.000 -0.264 0.000 1.258 45 F HN 0.669 nan 8.300 nan 0.000 0.471 46 H N 4.393 123.441 119.070 -0.036 0.000 2.990 46 H HA 0.617 5.175 4.556 0.003 0.000 0.343 46 H C -1.068 174.231 175.328 -0.050 0.000 1.270 46 H CA -1.098 54.871 56.048 -0.131 0.000 1.118 46 H CB 2.085 31.669 29.762 -0.297 0.000 1.861 46 H HN 0.391 nan 8.280 nan 0.000 0.544 47 I N 2.392 123.024 120.570 0.104 0.000 2.321 47 I HA 0.171 4.344 4.170 0.004 0.000 0.291 47 I C -0.030 176.174 176.117 0.144 0.000 0.998 47 I CA -0.243 61.120 61.300 0.105 0.000 1.227 47 I CB 0.448 38.480 38.000 0.053 0.000 1.368 47 I HN 0.445 nan 8.210 nan 0.000 0.466 48 H N 4.672 123.751 119.070 0.014 0.000 2.496 48 H HA 0.142 4.700 4.556 0.003 0.000 0.342 48 H C 0.602 175.863 175.328 -0.112 0.000 1.170 48 H CA -0.448 55.616 56.048 0.027 0.000 1.274 48 H CB 2.128 31.933 29.762 0.072 0.000 1.538 48 H HN 0.638 nan 8.280 nan 0.000 0.542 49 E N 1.754 121.870 120.200 -0.141 0.000 2.058 49 E HA -0.139 4.213 4.350 0.004 0.000 0.194 49 E C -0.446 175.789 176.600 -0.608 0.000 0.997 49 E CA 1.247 57.356 56.400 -0.486 0.000 0.801 49 E CB 0.244 29.415 29.700 -0.882 0.000 0.746 49 E HN 0.241 nan 8.360 nan 0.000 0.450 50 F N -1.158 118.803 119.950 0.018 0.000 2.492 50 F HA 0.445 4.974 4.527 0.004 0.000 0.327 50 F C 0.959 176.743 175.800 -0.028 0.000 1.079 50 F CA -0.818 57.171 58.000 -0.019 0.000 0.967 50 F CB 1.763 40.766 39.000 0.004 0.000 1.169 50 F HN -0.161 nan 8.300 nan 0.000 0.472 51 G N 0.815 109.705 108.800 0.151 0.000 3.882 51 G HA2 0.097 4.059 3.960 0.004 0.000 0.283 51 G HA3 0.097 4.059 3.960 0.004 0.000 0.283 51 G C -0.833 174.104 174.900 0.062 0.000 1.283 51 G CA -0.156 44.980 45.100 0.059 0.000 1.402 51 G HN 0.488 nan 8.290 nan 0.000 0.618 52 D N 0.836 121.293 120.400 0.095 0.000 2.392 52 D HA 0.472 5.114 4.640 0.004 0.000 0.228 52 D C 0.612 176.933 176.300 0.035 0.000 1.074 52 D CA -0.646 53.381 54.000 0.046 0.000 0.838 52 D CB 1.640 42.455 40.800 0.025 0.000 1.067 52 D HN 0.066 nan 8.370 nan 0.000 0.511 53 A N 2.945 125.774 122.820 0.015 0.000 2.545 53 A HA 0.109 4.432 4.320 0.004 0.000 0.277 53 A C 1.588 179.174 177.584 0.002 0.000 1.301 53 A CA 0.120 52.163 52.037 0.009 0.000 0.935 53 A CB -0.346 18.657 19.000 0.006 0.000 1.093 53 A HN 0.578 nan 8.150 nan 0.000 0.519 54 T N -2.461 112.092 114.554 -0.002 0.000 2.962 54 T HA -0.069 4.283 4.350 0.004 0.000 0.270 54 T C 0.793 175.491 174.700 -0.004 0.000 1.088 54 T CA 1.415 63.511 62.100 -0.007 0.000 1.127 54 T CB -0.256 68.603 68.868 -0.015 0.000 0.883 54 T HN 0.328 nan 8.240 nan 0.000 0.493 55 N N 1.020 119.721 118.700 0.001 0.000 2.813 55 N HA 0.406 5.148 4.740 0.004 0.000 0.282 55 N C 0.805 176.319 175.510 0.006 0.000 1.748 55 N CA 0.473 53.525 53.050 0.003 0.000 0.860 55 N CB 0.290 38.780 38.487 0.005 0.000 1.204 55 N HN 0.524 nan 8.380 nan 0.000 0.490 56 G N 0.968 109.769 108.800 0.001 0.000 2.596 56 G HA2 -0.364 3.598 3.960 0.004 0.000 0.295 56 G HA3 -0.364 3.598 3.960 0.004 0.000 0.295 56 G C 0.891 175.787 174.900 -0.007 0.000 1.240 56 G CA 0.450 45.548 45.100 -0.003 0.000 0.985 56 G HN 0.517 nan 8.290 nan 0.000 0.555 57 c N 0.288 118.876 118.600 -0.019 0.000 2.697 57 c HA 0.381 4.953 4.570 0.004 0.000 0.267 57 c C 2.871 176.947 174.090 -0.023 0.000 1.278 57 c CA 0.570 56.872 56.329 -0.044 0.000 1.708 57 c CB -0.948 41.508 42.510 -0.090 0.000 1.860 57 c HN 0.522 nan 8.230 nan 0.000 0.589 58 V N 2.158 122.078 119.914 0.010 0.000 2.358 58 V HA -0.162 3.961 4.120 0.004 0.000 0.246 58 V C 2.428 178.567 176.094 0.074 0.000 1.047 58 V CA 2.600 64.926 62.300 0.043 0.000 1.035 58 V CB -0.792 31.052 31.823 0.036 0.000 0.658 58 V HN 0.706 nan 8.190 nan 0.000 0.452 59 S N 0.835 116.571 115.700 0.061 0.000 2.603 59 S HA 0.070 4.543 4.470 0.004 0.000 0.229 59 S C 1.855 176.554 174.600 0.165 0.000 0.972 59 S CA 0.782 59.032 58.200 0.083 0.000 0.935 59 S CB -0.302 62.918 63.200 0.033 0.000 0.769 59 S HN 0.548 nan 8.310 nan 0.000 0.536 60 A N 1.533 124.442 122.820 0.148 0.000 2.121 60 A HA 0.474 4.796 4.320 0.004 0.000 0.218 60 A C 1.627 179.406 177.584 0.325 0.000 1.154 60 A CA 0.771 52.922 52.037 0.190 0.000 0.679 60 A CB -1.268 17.755 19.000 0.038 0.000 0.795 60 A HN 1.412 nan 8.150 nan 0.000 0.458 61 G N -0.909 108.097 108.800 0.342 0.000 2.642 61 G HA2 -0.162 3.800 3.960 0.004 0.000 0.231 61 G HA3 -0.162 3.800 3.960 0.004 0.000 0.231 61 G C -2.531 172.552 174.900 0.307 0.000 1.338 61 G CA -0.189 45.120 45.100 0.348 0.000 0.883 61 G HN 0.531 nan 8.290 nan 0.000 0.570 62 P HA 0.282 nan 4.420 nan 0.000 0.282 62 P C -0.191 176.979 177.300 -0.217 0.000 1.287 62 P CA -0.427 62.636 63.100 -0.062 0.000 0.792 62 P CB 0.366 31.986 31.700 -0.134 0.000 1.163 63 H N -0.864 117.888 119.070 -0.531 0.000 2.897 63 H HA 0.025 4.583 4.556 0.003 0.000 0.347 63 H C 0.070 175.186 175.328 -0.352 0.000 1.068 63 H CA -0.609 55.114 56.048 -0.542 0.000 1.426 63 H CB -0.012 29.498 29.762 -0.421 0.000 1.410 63 H HN 0.292 nan 8.280 nan 0.000 0.597 64 F N 3.499 123.308 119.950 -0.236 0.000 2.557 64 F HA -0.028 4.501 4.527 0.003 0.000 0.384 64 F C 0.215 175.873 175.800 -0.237 0.000 1.057 64 F CA -0.376 57.477 58.000 -0.245 0.000 1.169 64 F CB -0.133 38.757 39.000 -0.184 0.000 1.070 64 F HN 0.497 nan 8.300 nan 0.000 0.554 65 N N 7.929 126.247 118.700 -0.637 0.000 2.697 65 N HA 0.294 5.036 4.740 0.004 0.000 0.253 65 N C -2.114 173.026 175.510 -0.616 0.000 1.604 65 N CA -1.391 51.313 53.050 -0.577 0.000 0.772 65 N CB 0.635 38.819 38.487 -0.505 0.000 1.267 65 N HN 0.259 nan 8.380 nan 0.000 0.510 66 P HA -0.022 nan 4.420 nan 0.000 0.222 66 P C 0.422 177.347 177.300 -0.625 0.000 1.147 66 P CA 0.795 63.401 63.100 -0.824 0.000 0.790 66 P CB 0.012 31.060 31.700 -1.088 0.000 0.780 67 F N 0.236 120.071 119.950 -0.192 0.000 2.765 67 F HA 0.272 4.801 4.527 0.004 0.000 0.302 67 F C 1.000 176.759 175.800 -0.068 0.000 1.111 67 F CA -0.668 57.269 58.000 -0.104 0.000 1.359 67 F CB -0.746 38.201 39.000 -0.088 0.000 1.097 67 F HN -0.172 nan 8.300 nan 0.000 0.577 68 K N 0.949 121.360 120.400 0.018 0.000 3.257 68 K HA -0.227 4.095 4.320 0.004 0.000 0.270 68 K C -0.040 176.607 176.600 0.078 0.000 0.984 68 K CA 0.510 56.812 56.287 0.026 0.000 0.739 68 K CB -1.198 31.311 32.500 0.014 0.000 1.351 68 K HN 0.349 nan 8.250 nan 0.000 0.463 69 K N 0.281 120.760 120.400 0.131 0.000 2.288 69 K HA 0.353 4.676 4.320 0.004 0.000 0.234 69 K C 0.842 177.515 176.600 0.121 0.000 1.037 69 K CA -0.488 55.862 56.287 0.104 0.000 0.914 69 K CB 1.081 33.631 32.500 0.083 0.000 1.197 69 K HN 0.264 nan 8.250 nan 0.000 0.471 70 T N -1.956 112.583 114.554 -0.024 0.000 2.847 70 T HA 0.105 4.457 4.350 0.004 0.000 0.279 70 T C 0.065 174.458 174.700 -0.513 0.000 0.984 70 T CA -0.573 61.456 62.100 -0.119 0.000 0.988 70 T CB 0.741 69.569 68.868 -0.065 0.000 1.040 70 T HN 0.561 nan 8.240 nan 0.000 0.528 71 H N -0.559 118.089 119.070 -0.703 0.000 2.848 71 H HA 0.533 5.091 4.556 0.004 0.000 0.341 71 H C 0.453 175.588 175.328 -0.322 0.000 1.060 71 H CA 1.356 56.967 56.048 -0.728 0.000 1.444 71 H CB -0.123 29.438 29.762 -0.335 0.000 1.446 71 H HN 1.043 nan 8.280 nan 0.000 0.583 72 G N 1.796 110.097 108.800 -0.832 0.000 2.749 72 G HA2 0.580 4.543 3.960 0.004 0.000 0.300 72 G HA3 0.580 4.543 3.960 0.004 0.000 0.300 72 G C -1.323 173.316 174.900 -0.434 0.000 1.352 72 G CA -0.432 44.386 45.100 -0.470 0.000 0.789 72 G HN 0.877 nan 8.290 nan 0.000 0.509 73 A N -0.291 122.400 122.820 -0.214 0.000 2.286 73 A HA 0.719 5.041 4.320 0.004 0.000 0.286 73 A C -1.331 176.182 177.584 -0.119 0.000 1.097 73 A CA -1.088 50.868 52.037 -0.136 0.000 0.821 73 A CB 0.758 19.709 19.000 -0.081 0.000 1.076 73 A HN 0.304 nan 8.150 nan 0.000 0.490 74 P HA -0.117 nan 4.420 nan 0.000 0.219 74 P C 1.222 178.491 177.300 -0.052 0.000 1.146 74 P CA 2.099 65.152 63.100 -0.078 0.000 0.808 74 P CB 0.014 31.630 31.700 -0.140 0.000 0.779 75 T N -5.518 109.003 114.554 -0.056 0.000 3.107 75 T HA 0.080 4.432 4.350 0.004 0.000 0.249 75 T C 0.525 175.203 174.700 -0.037 0.000 1.096 75 T CA -0.130 61.948 62.100 -0.035 0.000 1.012 75 T CB -0.507 68.342 68.868 -0.032 0.000 0.977 75 T HN -0.061 nan 8.240 nan 0.000 0.527 76 D N 1.832 122.200 120.400 -0.054 0.000 2.341 76 D HA 0.172 4.814 4.640 0.004 0.000 0.245 76 D C 1.060 177.332 176.300 -0.047 0.000 1.106 76 D CA -0.301 53.665 54.000 -0.056 0.000 0.905 76 D CB 1.316 42.066 40.800 -0.083 0.000 1.202 76 D HN 0.269 nan 8.370 nan 0.000 0.426 77 E N 0.426 120.601 120.200 -0.042 0.000 2.107 77 E HA -0.041 4.312 4.350 0.004 0.000 0.191 77 E C -0.102 176.473 176.600 -0.042 0.000 0.982 77 E CA 0.548 56.926 56.400 -0.037 0.000 0.809 77 E CB 0.443 30.122 29.700 -0.035 0.000 0.756 77 E HN 0.133 nan 8.360 nan 0.000 0.459 78 V N 3.159 123.041 119.914 -0.053 0.000 2.334 78 V HA 0.309 4.431 4.120 0.004 0.000 0.267 78 V C -0.208 175.824 176.094 -0.103 0.000 1.040 78 V CA -0.194 62.069 62.300 -0.061 0.000 0.866 78 V CB 0.527 32.315 31.823 -0.059 0.000 1.019 78 V HN 0.244 nan 8.190 nan 0.000 0.468 79 R N 2.180 122.622 120.500 -0.096 0.000 2.733 79 R HA 0.572 4.915 4.340 0.004 0.000 0.272 79 R C -1.128 175.136 176.300 -0.059 0.000 1.029 79 R CA -1.076 54.924 56.100 -0.167 0.000 0.888 79 R CB 1.413 31.635 30.300 -0.130 0.000 1.251 79 R HN 0.578 nan 8.270 nan 0.000 0.464 80 H N -0.397 118.644 119.070 -0.048 0.000 2.551 80 H HA 0.143 4.701 4.556 0.004 0.000 0.358 80 H C 1.038 176.346 175.328 -0.033 0.000 1.151 80 H CA -0.719 55.306 56.048 -0.038 0.000 1.374 80 H CB 1.818 31.586 29.762 0.010 0.000 1.473 80 H HN 0.267 nan 8.280 nan 0.000 0.574 81 V N 2.283 122.223 119.914 0.043 0.000 2.392 81 V HA -0.213 3.910 4.120 0.004 0.000 0.249 81 V C 2.263 178.434 176.094 0.128 0.000 1.059 81 V CA 2.364 64.691 62.300 0.046 0.000 1.051 81 V CB -0.681 31.065 31.823 -0.128 0.000 0.658 81 V HN 1.068 nan 8.190 nan 0.000 0.455 82 G N -0.754 108.130 108.800 0.140 0.000 2.848 82 G HA2 -0.076 3.887 3.960 0.004 0.000 0.208 82 G HA3 -0.076 3.887 3.960 0.004 0.000 0.208 82 G C 0.187 175.148 174.900 0.102 0.000 1.152 82 G CA -0.092 45.099 45.100 0.152 0.000 0.789 82 G HN 0.452 nan 8.290 nan 0.000 0.531 83 D N 0.701 121.162 120.400 0.102 0.000 2.342 83 D HA 0.232 4.874 4.640 0.004 0.000 0.260 83 D C 1.063 177.412 176.300 0.082 0.000 1.278 83 D CA 0.229 54.283 54.000 0.090 0.000 0.910 83 D CB 1.132 41.897 40.800 -0.058 0.000 1.079 83 D HN 0.148 nan 8.370 nan 0.000 0.496 84 M N 1.052 120.721 119.600 0.115 0.000 2.405 84 M HA 0.210 4.693 4.480 0.004 0.000 0.292 84 M C 1.160 177.443 176.300 -0.027 0.000 1.111 84 M CA -0.276 55.030 55.300 0.009 0.000 0.979 84 M CB 0.612 33.241 32.600 0.049 0.000 1.426 84 M HN 0.529 nan 8.290 nan 0.000 0.509 85 G N 2.046 110.881 108.800 0.060 0.000 2.547 85 G HA2 -0.234 3.729 3.960 0.004 0.000 0.271 85 G HA3 -0.234 3.729 3.960 0.004 0.000 0.271 85 G C -0.460 174.475 174.900 0.058 0.000 1.209 85 G CA -0.549 44.578 45.100 0.046 0.000 0.959 85 G HN 0.469 nan 8.290 nan 0.000 0.563 86 N N 0.245 118.953 118.700 0.013 0.000 2.361 86 N HA 0.566 5.309 4.740 0.004 0.000 0.302 86 N C 0.144 175.616 175.510 -0.062 0.000 1.074 86 N CA 0.245 53.291 53.050 -0.005 0.000 0.850 86 N CB 2.068 40.560 38.487 0.007 0.000 1.228 86 N HN 1.159 nan 8.380 nan 0.000 0.491 87 V N -0.961 118.871 119.914 -0.137 0.000 2.532 87 V HA 0.548 4.670 4.120 0.004 0.000 0.295 87 V C 0.077 176.125 176.094 -0.078 0.000 1.041 87 V CA -0.773 61.410 62.300 -0.194 0.000 0.926 87 V CB 1.390 32.883 31.823 -0.550 0.000 0.992 87 V HN 0.396 nan 8.190 nan 0.000 0.457 88 K N 2.786 123.181 120.400 -0.008 0.000 2.183 88 K HA 0.546 4.868 4.320 0.004 0.000 0.274 88 K C 0.117 176.723 176.600 0.011 0.000 1.009 88 K CA -0.296 55.994 56.287 0.005 0.000 0.888 88 K CB 1.775 34.286 32.500 0.019 0.000 1.078 88 K HN 1.007 nan 8.250 nan 0.000 0.459 89 T N -0.821 113.733 114.554 -0.000 0.000 2.907 89 T HA 0.231 4.583 4.350 0.004 0.000 0.284 89 T C 0.045 174.747 174.700 0.004 0.000 1.004 89 T CA -1.024 61.077 62.100 0.001 0.000 1.063 89 T CB 1.152 70.016 68.868 -0.007 0.000 0.992 89 T HN 0.582 nan 8.240 nan 0.000 0.483 90 D N 0.723 121.125 120.400 0.004 0.000 2.469 90 D HA 0.108 4.750 4.640 0.004 0.000 0.278 90 D C 1.407 177.708 176.300 0.001 0.000 1.231 90 D CA -0.695 53.306 54.000 0.002 0.000 1.075 90 D CB 0.305 41.105 40.800 0.000 0.000 1.121 90 D HN 0.622 nan 8.370 nan 0.000 0.571 91 E N -0.245 119.955 120.200 0.000 0.000 2.401 91 E HA -0.209 4.144 4.350 0.004 0.000 0.199 91 E C 0.119 176.718 176.600 -0.000 0.000 1.023 91 E CA 0.904 57.304 56.400 0.000 0.000 0.859 91 E CB -0.847 28.853 29.700 -0.000 0.000 0.780 91 E HN 0.571 nan 8.360 nan 0.000 0.523 92 N N 0.021 118.721 118.700 -0.001 0.000 2.203 92 N HA 0.222 4.964 4.740 0.004 0.000 0.207 92 N C 0.505 176.014 175.510 -0.002 0.000 1.130 92 N CA 0.310 53.359 53.050 -0.002 0.000 0.861 92 N CB 1.108 39.593 38.487 -0.003 0.000 1.005 92 N HN 0.310 nan 8.380 nan 0.000 0.507 93 G N 0.497 109.296 108.800 -0.002 0.000 2.160 93 G HA2 -0.248 3.715 3.960 0.004 0.000 0.251 93 G HA3 -0.248 3.715 3.960 0.004 0.000 0.251 93 G C -0.212 174.686 174.900 -0.004 0.000 1.008 93 G CA 0.003 45.101 45.100 -0.003 0.000 0.724 93 G HN 0.169 nan 8.290 nan 0.000 0.514 94 V N 0.342 120.255 119.914 -0.002 0.000 2.427 94 V HA 0.790 4.913 4.120 0.004 0.000 0.286 94 V C 0.582 176.681 176.094 0.009 0.000 1.034 94 V CA -0.147 62.153 62.300 -0.000 0.000 0.893 94 V CB 1.752 33.572 31.823 -0.004 0.000 0.982 94 V HN 1.146 nan 8.190 nan 0.000 0.452 95 A N 5.272 128.106 122.820 0.023 0.000 2.273 95 A HA 0.786 5.108 4.320 0.004 0.000 0.315 95 A C -0.388 177.280 177.584 0.141 0.000 1.256 95 A CA -0.584 51.501 52.037 0.080 0.000 0.851 95 A CB 0.685 19.694 19.000 0.014 0.000 1.172 95 A HN 0.767 nan 8.150 nan 0.000 0.508 96 K N 2.401 122.836 120.400 0.058 0.000 2.513 96 K HA 0.661 4.983 4.320 0.004 0.000 0.251 96 K C -0.239 176.126 176.600 -0.391 0.000 0.939 96 K CA -0.008 56.166 56.287 -0.188 0.000 0.793 96 K CB 1.992 34.418 32.500 -0.124 0.000 1.241 96 K HN 1.274 nan 8.250 nan 0.000 0.431 97 G N 0.657 108.882 108.800 -0.958 0.000 2.325 97 G HA2 0.425 4.387 3.960 0.004 0.000 0.295 97 G HA3 0.425 4.387 3.960 0.004 0.000 0.295 97 G C -1.690 172.753 174.900 -0.762 0.000 1.274 97 G CA -0.258 44.429 45.100 -0.687 0.000 0.857 97 G HN 0.829 nan 8.290 nan 0.000 0.499 98 S N -1.453 114.110 115.700 -0.228 0.000 2.567 98 S HA 0.894 5.367 4.470 0.004 0.000 0.270 98 S C -1.125 173.571 174.600 0.159 0.000 1.152 98 S CA -0.336 57.793 58.200 -0.118 0.000 0.835 98 S CB 1.718 64.810 63.200 -0.180 0.000 1.115 98 S HN 2.229 nan 8.310 nan 0.000 0.459 99 F N -1.397 118.601 119.950 0.080 0.000 2.741 99 F HA 0.800 5.330 4.527 0.005 0.000 0.313 99 F C -1.419 174.428 175.800 0.078 0.000 1.153 99 F CA -1.167 56.885 58.000 0.086 0.000 0.931 99 F CB 1.058 40.135 39.000 0.129 0.000 1.335 99 F HN 0.654 nan 8.300 nan 0.000 0.460 100 K N 0.819 121.393 120.400 0.290 0.000 2.207 100 K HA 0.532 4.854 4.320 0.004 0.000 0.255 100 K C -1.864 174.918 176.600 0.303 0.000 0.941 100 K CA -0.736 55.661 56.287 0.183 0.000 0.825 100 K CB 2.129 34.700 32.500 0.118 0.000 1.119 100 K HN 0.785 nan 8.250 nan 0.000 0.430 101 D N -0.174 120.376 120.400 0.249 0.000 2.879 101 D HA 0.199 4.841 4.640 0.004 0.000 0.236 101 D C -0.158 176.244 176.300 0.170 0.000 1.171 101 D CA -0.366 53.788 54.000 0.258 0.000 0.868 101 D CB 1.836 42.855 40.800 0.366 0.000 1.598 101 D HN 0.277 nan 8.370 nan 0.000 0.497 102 S N 1.807 117.588 115.700 0.135 0.000 2.524 102 S HA 0.137 4.609 4.470 0.004 0.000 0.216 102 S C 1.518 176.185 174.600 0.111 0.000 0.987 102 S CA -0.087 58.176 58.200 0.105 0.000 0.909 102 S CB 0.101 63.347 63.200 0.076 0.000 0.781 102 S HN 0.520 nan 8.310 nan 0.000 0.521 103 L N 0.611 121.913 121.223 0.132 0.000 2.253 103 L HA 0.311 4.653 4.340 0.004 0.000 0.205 103 L C 0.248 177.221 176.870 0.172 0.000 1.078 103 L CA 0.497 55.428 54.840 0.151 0.000 0.805 103 L CB 0.007 42.154 42.059 0.147 0.000 0.963 103 L HN 0.207 nan 8.230 nan 0.000 0.459 104 I N 1.087 121.765 120.570 0.180 0.000 2.471 104 I HA 0.015 4.187 4.170 0.004 0.000 0.286 104 I C -0.079 176.122 176.117 0.140 0.000 1.079 104 I CA 0.598 62.006 61.300 0.181 0.000 1.398 104 I CB 0.443 38.579 38.000 0.226 0.000 1.403 104 I HN 0.070 nan 8.210 nan 0.000 0.530 105 K N 6.213 126.675 120.400 0.103 0.000 2.477 105 K HA 0.505 4.828 4.320 0.004 0.000 0.255 105 K C -0.118 176.482 176.600 0.000 0.000 0.952 105 K CA -0.782 55.546 56.287 0.068 0.000 0.826 105 K CB 2.477 35.027 32.500 0.084 0.000 1.331 105 K HN 0.472 nan 8.250 nan 0.000 0.437 106 L N 1.574 122.793 121.223 -0.007 0.000 2.693 106 L HA 0.367 4.709 4.340 0.004 0.000 0.235 106 L C -0.024 176.831 176.870 -0.026 0.000 1.127 106 L CA 0.175 54.984 54.840 -0.052 0.000 0.914 106 L CB 0.216 42.254 42.059 -0.035 0.000 1.193 106 L HN 0.432 nan 8.230 nan 0.000 0.502 107 I N -0.468 120.104 120.570 0.003 0.000 2.608 107 I HA 0.700 4.873 4.170 0.004 0.000 0.295 107 I C 0.430 176.563 176.117 0.027 0.000 1.049 107 I CA -0.622 60.685 61.300 0.012 0.000 1.063 107 I CB 1.967 39.979 38.000 0.020 0.000 1.248 107 I HN 0.061 nan 8.210 nan 0.000 0.424 108 G N 5.821 114.636 108.800 0.025 0.000 2.631 108 G HA2 -0.107 3.856 3.960 0.004 0.000 0.504 108 G HA3 -0.107 3.856 3.960 0.004 0.000 0.504 108 G C -2.291 172.634 174.900 0.042 0.000 1.306 108 G CA -0.380 44.743 45.100 0.039 0.000 0.897 108 G HN 0.484 nan 8.290 nan 0.000 0.520 109 P HA -0.032 nan 4.420 nan 0.000 0.222 109 P C 1.407 178.756 177.300 0.083 0.000 1.147 109 P CA 2.337 65.474 63.100 0.061 0.000 0.790 109 P CB -0.149 31.592 31.700 0.068 0.000 0.780 110 T N -4.310 110.310 114.554 0.110 0.000 3.186 110 T HA 0.167 4.520 4.350 0.004 0.000 0.257 110 T C 0.708 175.509 174.700 0.168 0.000 1.029 110 T CA -0.412 61.804 62.100 0.192 0.000 0.916 110 T CB -0.754 68.209 68.868 0.159 0.000 1.041 110 T HN -0.029 nan 8.240 nan 0.000 0.562 111 S N 1.474 117.199 115.700 0.041 0.000 2.558 111 S HA 0.080 4.553 4.470 0.004 0.000 0.293 111 S C 1.424 175.907 174.600 -0.196 0.000 1.292 111 S CA -0.035 58.133 58.200 -0.053 0.000 1.063 111 S CB 0.453 63.616 63.200 -0.061 0.000 0.831 111 S HN 0.659 nan 8.310 nan 0.000 0.499 112 V N 3.938 123.698 119.914 -0.257 0.000 3.649 112 V HA 0.340 4.463 4.120 0.004 0.000 0.275 112 V C 0.549 176.414 176.094 -0.382 0.000 1.281 112 V CA -0.175 61.869 62.300 -0.428 0.000 1.143 112 V CB -0.343 31.233 31.823 -0.413 0.000 0.892 112 V HN 0.555 nan 8.190 nan 0.000 0.441 113 V N 2.849 122.594 119.914 -0.281 0.000 2.540 113 V HA 0.526 4.648 4.120 0.004 0.000 0.297 113 V C 1.647 177.632 176.094 -0.181 0.000 1.024 113 V CA 1.485 63.655 62.300 -0.217 0.000 1.105 113 V CB -0.117 31.620 31.823 -0.144 0.000 0.938 113 V HN 0.918 nan 8.190 nan 0.000 0.482 114 G N 4.485 113.194 108.800 -0.150 0.000 2.175 114 G HA2 -0.201 3.761 3.960 0.004 0.000 0.244 114 G HA3 -0.201 3.761 3.960 0.004 0.000 0.244 114 G C 0.340 175.171 174.900 -0.116 0.000 0.982 114 G CA 0.240 45.276 45.100 -0.106 0.000 0.641 114 G HN 0.617 nan 8.290 nan 0.000 0.527 115 R N -0.205 120.182 120.500 -0.189 0.000 2.740 115 R HA 0.803 5.145 4.340 0.004 0.000 0.223 115 R C -0.224 176.007 176.300 -0.116 0.000 1.362 115 R CA -0.265 55.719 56.100 -0.193 0.000 1.069 115 R CB 0.737 30.804 30.300 -0.389 0.000 1.739 115 R HN 0.158 nan 8.270 nan 0.000 0.533 116 S N -0.126 115.532 115.700 -0.071 0.000 2.566 116 S HA 0.456 4.928 4.470 0.004 0.000 0.298 116 S C -0.919 173.688 174.600 0.012 0.000 1.083 116 S CA -0.791 57.400 58.200 -0.015 0.000 0.978 116 S CB 2.268 65.475 63.200 0.011 0.000 1.073 116 S HN 0.210 nan 8.310 nan 0.000 0.491 117 V N 2.450 122.381 119.914 0.028 0.000 2.435 117 V HA 0.585 4.707 4.120 0.004 0.000 0.290 117 V C -0.604 175.492 176.094 0.003 0.000 1.030 117 V CA -0.536 61.785 62.300 0.035 0.000 0.881 117 V CB 1.580 33.467 31.823 0.107 0.000 0.983 117 V HN 0.657 nan 8.190 nan 0.000 0.445 118 V N 5.800 125.699 119.914 -0.024 0.000 2.588 118 V HA 0.522 4.645 4.120 0.004 0.000 0.304 118 V C -0.570 175.504 176.094 -0.032 0.000 1.042 118 V CA -0.599 61.621 62.300 -0.135 0.000 0.877 118 V CB 1.966 33.509 31.823 -0.468 0.000 0.996 118 V HN 0.741 nan 8.190 nan 0.000 0.425 119 I N 4.435 124.981 120.570 -0.041 0.000 2.377 119 I HA 0.498 4.670 4.170 0.004 0.000 0.293 119 I C 0.051 176.087 176.117 -0.136 0.000 0.987 119 I CA 0.281 61.605 61.300 0.039 0.000 1.185 119 I CB 0.901 38.928 38.000 0.044 0.000 1.341 119 I HN 0.618 nan 8.210 nan 0.000 0.455 120 H N 5.473 124.568 119.070 0.042 0.000 2.508 120 H HA 0.473 5.031 4.556 0.004 0.000 0.344 120 H C 0.301 175.650 175.328 0.034 0.000 1.192 120 H CA -0.076 56.005 56.048 0.056 0.000 1.290 120 H CB 1.747 31.570 29.762 0.103 0.000 1.571 120 H HN 0.720 nan 8.280 nan 0.000 0.555 121 A N 1.423 124.346 122.820 0.172 0.000 2.218 121 A HA 0.232 4.555 4.320 0.004 0.000 0.209 121 A C 1.165 178.806 177.584 0.096 0.000 1.168 121 A CA 0.757 52.853 52.037 0.098 0.000 0.804 121 A CB 0.071 19.116 19.000 0.075 0.000 0.834 121 A HN 0.652 nan 8.150 nan 0.000 0.482 122 G N -1.472 107.406 108.800 0.129 0.000 2.714 122 G HA2 0.493 4.455 3.960 0.004 0.000 0.292 122 G HA3 0.493 4.455 3.960 0.004 0.000 0.292 122 G C -0.890 174.056 174.900 0.078 0.000 1.308 122 G CA -0.544 44.607 45.100 0.084 0.000 0.964 122 G HN 0.216 nan 8.290 nan 0.000 0.484 123 Q N 0.056 119.888 119.800 0.053 0.000 2.261 123 Q HA 0.212 4.554 4.340 0.004 0.000 0.252 123 Q C -0.953 175.081 176.000 0.057 0.000 0.915 123 Q CA -0.553 55.280 55.803 0.050 0.000 0.915 123 Q CB 1.102 29.862 28.738 0.037 0.000 1.204 123 Q HN 0.447 nan 8.270 nan 0.000 0.421 124 D N 2.569 123.021 120.400 0.086 0.000 2.348 124 D HA -0.028 4.614 4.640 0.004 0.000 0.253 124 D C -0.001 176.368 176.300 0.116 0.000 1.161 124 D CA -0.218 53.864 54.000 0.137 0.000 0.876 124 D CB 1.074 42.031 40.800 0.262 0.000 1.160 124 D HN 0.656 nan 8.370 nan 0.000 0.459 125 D N 3.745 124.202 120.400 0.095 0.000 2.349 125 D HA -0.072 4.570 4.640 0.004 0.000 0.224 125 D C 1.195 177.553 176.300 0.097 0.000 1.029 125 D CA -0.088 53.956 54.000 0.073 0.000 0.879 125 D CB -0.544 40.281 40.800 0.041 0.000 0.906 125 D HN 0.556 nan 8.370 nan 0.000 0.528 126 L N -1.157 120.171 121.223 0.175 0.000 4.001 126 L HA -0.234 4.108 4.340 0.004 0.000 0.413 126 L C 1.339 178.260 176.870 0.086 0.000 1.185 126 L CA 0.191 55.102 54.840 0.118 0.000 0.963 126 L CB -2.177 39.900 42.059 0.030 0.000 1.976 126 L HN 0.419 nan 8.230 nan 0.000 0.939 127 G N -0.938 107.993 108.800 0.218 0.000 2.155 127 G HA2 -0.358 3.605 3.960 0.004 0.000 0.257 127 G HA3 -0.358 3.605 3.960 0.004 0.000 0.257 127 G C 0.614 175.538 174.900 0.040 0.000 0.983 127 G CA 0.820 45.997 45.100 0.128 0.000 0.676 127 G HN 0.453 nan 8.290 nan 0.000 0.528 128 K N 0.401 120.822 120.400 0.036 0.000 2.374 128 K HA 0.386 4.709 4.320 0.004 0.000 0.196 128 K C 1.698 178.306 176.600 0.013 0.000 1.023 128 K CA 0.598 56.894 56.287 0.015 0.000 1.103 128 K CB 0.440 32.946 32.500 0.010 0.000 0.848 128 K HN 0.494 nan 8.250 nan 0.000 0.528 129 G N 1.433 110.243 108.800 0.017 0.000 2.503 129 G HA2 0.022 3.985 3.960 0.004 0.000 0.257 129 G HA3 0.022 3.985 3.960 0.004 0.000 0.257 129 G C -0.307 174.595 174.900 0.003 0.000 1.214 129 G CA -0.556 44.549 45.100 0.008 0.000 0.839 129 G HN 0.342 nan 8.290 nan 0.000 0.559 130 D N 0.492 120.893 120.400 0.000 0.000 3.085 130 D HA 0.081 4.723 4.640 0.004 0.000 0.243 130 D C -0.006 176.292 176.300 -0.004 0.000 1.232 130 D CA -0.170 53.828 54.000 -0.002 0.000 0.913 130 D CB -0.324 40.475 40.800 -0.002 0.000 1.108 130 D HN 0.269 nan 8.370 nan 0.000 0.468 131 T N -2.231 112.319 114.554 -0.007 0.000 2.903 131 T HA 0.174 4.526 4.350 0.004 0.000 0.299 131 T C 1.212 175.903 174.700 -0.014 0.000 1.093 131 T CA -0.886 61.207 62.100 -0.011 0.000 1.002 131 T CB 2.346 71.207 68.868 -0.013 0.000 1.127 131 T HN -0.001 nan 8.240 nan 0.000 0.488 132 E N 1.055 121.246 120.200 -0.015 0.000 2.110 132 E HA -0.210 4.142 4.350 0.004 0.000 0.193 132 E C 1.245 177.828 176.600 -0.029 0.000 0.988 132 E CA 1.157 57.546 56.400 -0.018 0.000 0.804 132 E CB -0.275 29.416 29.700 -0.015 0.000 0.745 132 E HN 0.676 nan 8.360 nan 0.000 0.458 133 E N 0.968 121.146 120.200 -0.036 0.000 2.110 133 E HA -0.111 4.241 4.350 0.004 0.000 0.193 133 E C 2.058 178.607 176.600 -0.085 0.000 0.988 133 E CA 1.073 57.437 56.400 -0.060 0.000 0.804 133 E CB -0.221 29.448 29.700 -0.051 0.000 0.745 133 E HN 0.312 nan 8.360 nan 0.000 0.458 134 S N 0.288 115.955 115.700 -0.055 0.000 2.383 134 S HA -0.098 4.375 4.470 0.004 0.000 0.229 134 S C 1.928 176.512 174.600 -0.026 0.000 1.030 134 S CA 0.732 58.906 58.200 -0.044 0.000 1.002 134 S CB -0.082 63.115 63.200 -0.006 0.000 0.829 134 S HN 0.217 nan 8.310 nan 0.000 0.467 135 L N 0.072 121.284 121.223 -0.017 0.000 2.599 135 L HA 0.106 4.448 4.340 0.004 0.000 0.230 135 L C 2.095 178.970 176.870 0.009 0.000 1.141 135 L CA 0.385 55.228 54.840 0.006 0.000 0.877 135 L CB -0.130 41.926 42.059 -0.005 0.000 1.009 135 L HN 0.200 nan 8.230 nan 0.000 0.447 136 K N -0.813 119.550 120.400 -0.061 0.000 2.312 136 K HA 0.141 4.464 4.320 0.004 0.000 0.206 136 K C 1.836 178.245 176.600 -0.318 0.000 1.121 136 K CA 1.434 57.672 56.287 -0.081 0.000 0.923 136 K CB -0.167 32.269 32.500 -0.107 0.000 1.162 136 K HN 0.207 nan 8.250 nan 0.000 0.478 137 T N -3.206 111.076 114.554 -0.455 0.000 2.975 137 T HA 0.269 4.622 4.350 0.004 0.000 0.261 137 T C 1.262 175.498 174.700 -0.775 0.000 0.984 137 T CA 0.695 62.398 62.100 -0.662 0.000 0.911 137 T CB 0.654 69.311 68.868 -0.352 0.000 1.127 137 T HN 0.313 nan 8.240 nan 0.000 0.514 138 G N 2.587 110.955 108.800 -0.720 0.000 2.148 138 G HA2 -0.330 3.633 3.960 0.004 0.000 0.254 138 G HA3 -0.330 3.633 3.960 0.004 0.000 0.254 138 G C 0.403 175.213 174.900 -0.151 0.000 0.981 138 G CA 0.111 44.971 45.100 -0.401 0.000 0.670 138 G HN 0.633 nan 8.290 nan 0.000 0.528 139 N N -1.949 116.657 118.700 -0.157 0.000 2.708 139 N HA -0.283 4.459 4.740 0.004 0.000 0.249 139 N C 1.512 176.991 175.510 -0.052 0.000 1.097 139 N CA 1.475 54.479 53.050 -0.077 0.000 0.710 139 N CB -1.300 37.165 38.487 -0.038 0.000 1.032 139 N HN 1.544 nan 8.380 nan 0.000 0.551 140 A N -0.114 122.645 122.820 -0.102 0.000 2.172 140 A HA 0.360 4.682 4.320 0.004 0.000 0.216 140 A C 1.577 179.164 177.584 0.005 0.000 1.154 140 A CA 1.924 53.904 52.037 -0.095 0.000 0.701 140 A CB -0.234 18.601 19.000 -0.275 0.000 0.789 140 A HN 1.238 nan 8.150 nan 0.000 0.465 141 G N -1.274 107.552 108.800 0.043 0.000 2.584 141 G HA2 -0.116 3.847 3.960 0.004 0.000 0.229 141 G HA3 -0.116 3.847 3.960 0.004 0.000 0.229 141 G C -2.676 172.389 174.900 0.275 0.000 1.320 141 G CA -0.405 44.775 45.100 0.133 0.000 0.891 141 G HN 0.376 nan 8.290 nan 0.000 0.573 142 P HA 0.351 nan 4.420 nan 0.000 0.270 142 P C -0.152 177.229 177.300 0.135 0.000 1.227 142 P CA 0.164 63.356 63.100 0.153 0.000 0.788 142 P CB 0.196 31.946 31.700 0.083 0.000 0.926 143 R N 2.174 122.674 120.500 -0.001 0.000 2.505 143 R HA 0.215 4.557 4.340 0.004 0.000 0.284 143 R C -1.582 174.661 176.300 -0.095 0.000 1.324 143 R CA -1.277 54.721 56.100 -0.170 0.000 1.432 143 R CB 0.576 30.751 30.300 -0.209 0.000 1.107 143 R HN 0.453 nan 8.270 nan 0.000 0.587 144 P HA -0.097 nan 4.420 nan 0.000 0.220 144 P C -0.079 177.197 177.300 -0.039 0.000 1.148 144 P CA 0.994 64.073 63.100 -0.034 0.000 0.803 144 P CB 0.505 32.196 31.700 -0.016 0.000 0.782 145 A N -1.063 121.722 122.820 -0.059 0.000 2.606 145 A HA 0.664 4.987 4.320 0.004 0.000 0.293 145 A C -0.815 176.736 177.584 -0.055 0.000 1.082 145 A CA -0.222 51.791 52.037 -0.039 0.000 0.685 145 A CB 1.136 20.128 19.000 -0.014 0.000 1.284 145 A HN 0.355 nan 8.150 nan 0.000 0.408 146 c N -1.123 117.459 118.600 -0.031 0.000 3.306 146 c HA 1.026 5.599 4.570 0.004 0.000 0.335 146 c C -0.017 174.074 174.090 0.003 0.000 1.382 146 c CA -0.111 56.200 56.329 -0.030 0.000 1.254 146 c CB 1.196 43.659 42.510 -0.078 0.000 1.555 146 c HN 2.420 nan 8.230 nan 0.000 0.463 147 G N -0.044 108.766 108.800 0.018 0.000 2.703 147 G HA2 0.632 4.594 3.960 0.004 0.000 0.294 147 G HA3 0.632 4.594 3.960 0.004 0.000 0.294 147 G C -1.604 173.313 174.900 0.028 0.000 1.451 147 G CA -0.496 44.623 45.100 0.030 0.000 0.869 147 G HN 1.304 nan 8.290 nan 0.000 0.516 148 V N 1.688 121.614 119.914 0.019 0.000 2.530 148 V HA 0.292 4.415 4.120 0.004 0.000 0.282 148 V C 0.581 176.677 176.094 0.002 0.000 1.048 148 V CA -0.372 61.929 62.300 0.001 0.000 0.997 148 V CB 1.251 33.073 31.823 -0.003 0.000 0.987 148 V HN 0.557 nan 8.190 nan 0.000 0.477 149 I N 4.580 125.126 120.570 -0.039 0.000 2.436 149 I HA 0.420 4.593 4.170 0.004 0.000 0.289 149 I C 0.989 177.068 176.117 -0.065 0.000 1.083 149 I CA 0.638 61.898 61.300 -0.066 0.000 1.372 149 I CB 0.419 38.273 38.000 -0.245 0.000 1.408 149 I HN 0.749 nan 8.210 nan 0.000 0.516 150 G N 6.361 115.151 108.800 -0.017 0.000 2.511 150 G HA2 0.702 4.665 3.960 0.004 0.000 0.318 150 G HA3 0.702 4.665 3.960 0.004 0.000 0.318 150 G C -0.701 174.194 174.900 -0.007 0.000 1.210 150 G CA -0.848 44.242 45.100 -0.017 0.000 0.969 150 G HN 0.382 nan 8.290 nan 0.000 0.484 151 L N 0.230 121.446 121.223 -0.011 0.000 2.395 151 L HA 0.571 4.913 4.340 0.004 0.000 0.269 151 L C 0.880 177.756 176.870 0.011 0.000 1.133 151 L CA -0.125 54.713 54.840 -0.003 0.000 0.812 151 L CB 1.615 43.668 42.059 -0.009 0.000 1.125 151 L HN 0.588 nan 8.230 nan 0.000 0.452 152 T N 1.247 115.813 114.554 0.019 0.000 2.681 152 T HA 0.409 4.761 4.350 0.004 0.000 0.296 152 T C -1.184 173.527 174.700 0.018 0.000 1.157 152 T CA -0.726 61.387 62.100 0.021 0.000 1.025 152 T CB 1.615 70.501 68.868 0.031 0.000 1.441 152 T HN 0.871 nan 8.240 nan 0.000 0.504 153 N N 0.000 118.710 118.700 0.016 0.000 1.763 153 N HA 0.000 4.742 4.740 0.004 0.000 0.220 153 N CA 0.000 53.058 53.050 0.013 0.000 0.885 153 N CB 0.000 38.492 38.487 0.009 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667