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 2jkl_1_B DATA FIRST_RESID 0 DATA SEQUENCE GSFTPSGTTG TTKLTVTEKC QVRVGDLTVA KTRGQLTDAA PIGPVTVQAL DATA SEQUENCE GCDARQVALK ADTDNFEQGK FFLISDNNRD KLYVNIRPTD NSAWTTDNGV DATA SEQUENCE FYKNDVGSWG GIIGIYVDGQ QTNTPPGNYT LTLTGGYWA 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 0 G C 0.000 174.219 174.900 -1.135 0.000 0.946 0 G CA 0.000 44.626 45.100 -0.790 0.000 0.502 1 S N -0.940 113.855 115.700 -1.508 0.000 2.570 1 S HA 0.762 5.232 4.470 -0.001 0.000 0.270 1 S C -1.454 172.794 174.600 -0.587 0.000 1.149 1 S CA -0.844 56.849 58.200 -0.845 0.000 0.837 1 S CB 1.886 64.861 63.200 -0.376 0.000 1.124 1 S HN 1.536 nan 8.310 nan 0.000 0.465 2 F N 1.813 121.626 119.950 -0.227 0.000 2.404 2 F HA 0.616 5.143 4.527 -0.001 0.000 0.345 2 F C -0.107 175.587 175.800 -0.177 0.000 1.110 2 F CA 0.055 58.025 58.000 -0.050 0.000 1.130 2 F CB 1.454 40.538 39.000 0.140 0.000 1.129 2 F HN 0.671 nan 8.300 nan 0.000 0.500 3 T N 7.867 121.763 114.554 -1.097 0.000 2.788 3 T HA 0.313 4.663 4.350 -0.001 0.000 0.296 3 T C -2.659 171.235 174.700 -1.344 0.000 1.009 3 T CA -1.405 60.062 62.100 -1.055 0.000 0.949 3 T CB 1.144 69.282 68.868 -1.216 0.000 0.946 3 T HN 0.306 nan 8.240 nan 0.000 0.453 4 P HA 0.274 nan 4.420 nan 0.000 0.267 4 P C -0.462 176.679 177.300 -0.264 0.000 1.209 4 P CA -0.061 62.817 63.100 -0.370 0.000 0.763 4 P CB 0.545 32.245 31.700 -0.000 0.000 0.816 5 S N 2.420 118.033 115.700 -0.145 0.000 2.612 5 S HA 0.590 5.060 4.470 -0.001 0.000 0.167 5 S C -0.498 174.148 174.600 0.078 0.000 0.961 5 S CA 0.159 58.350 58.200 -0.015 0.000 1.085 5 S CB -0.679 62.540 63.200 0.032 0.000 1.477 5 S HN 0.742 nan 8.310 nan 0.000 0.413 6 G N 1.707 110.560 108.800 0.088 0.000 2.345 6 G HA2 0.410 4.369 3.960 -0.001 0.000 0.285 6 G HA3 0.410 4.369 3.960 -0.001 0.000 0.285 6 G C -0.483 174.478 174.900 0.101 0.000 1.297 6 G CA 0.158 45.324 45.100 0.109 0.000 0.875 6 G HN 1.065 nan 8.290 nan 0.000 0.506 7 T N -2.391 112.223 114.554 0.100 0.000 2.910 7 T HA 0.762 5.112 4.350 -0.001 0.000 0.279 7 T C -0.101 174.653 174.700 0.090 0.000 0.989 7 T CA -0.117 62.032 62.100 0.082 0.000 0.968 7 T CB 1.792 70.697 68.868 0.063 0.000 1.135 7 T HN 0.745 nan 8.240 nan 0.000 0.562 8 T N 0.469 115.064 114.554 0.069 0.000 2.807 8 T HA 0.674 5.023 4.350 -0.001 0.000 0.279 8 T C 0.114 174.839 174.700 0.041 0.000 0.993 8 T CA -0.690 61.447 62.100 0.061 0.000 0.970 8 T CB 1.256 70.158 68.868 0.056 0.000 0.950 8 T HN 1.000 nan 8.240 nan 0.000 0.441 9 G N 1.445 110.264 108.800 0.032 0.000 2.416 9 G HA2 0.574 4.533 3.960 -0.001 0.000 0.324 9 G HA3 0.574 4.533 3.960 -0.001 0.000 0.324 9 G C -0.693 174.205 174.900 -0.003 0.000 1.194 9 G CA -0.528 44.578 45.100 0.012 0.000 0.922 9 G HN 0.616 nan 8.290 nan 0.000 0.467 10 T N 1.507 116.058 114.554 -0.006 0.000 2.786 10 T HA 0.488 4.837 4.350 -0.001 0.000 0.283 10 T C -0.072 174.617 174.700 -0.019 0.000 0.992 10 T CA -0.245 61.850 62.100 -0.009 0.000 0.954 10 T CB 1.482 70.351 68.868 0.001 0.000 0.934 10 T HN 0.368 nan 8.240 nan 0.000 0.440 11 T N 5.053 119.590 114.554 -0.028 0.000 2.749 11 T HA 0.415 4.764 4.350 -0.001 0.000 0.287 11 T C -0.069 174.625 174.700 -0.010 0.000 0.970 11 T CA -0.662 61.416 62.100 -0.036 0.000 0.980 11 T CB 0.540 69.368 68.868 -0.067 0.000 0.924 11 T HN 0.381 nan 8.240 nan 0.000 0.456 12 K N 2.476 122.874 120.400 -0.003 0.000 2.316 12 K HA 0.756 5.075 4.320 -0.001 0.000 0.251 12 K C -1.319 175.296 176.600 0.026 0.000 0.934 12 K CA -1.019 55.281 56.287 0.021 0.000 0.802 12 K CB 2.255 34.764 32.500 0.015 0.000 1.171 12 K HN 0.292 nan 8.250 nan 0.000 0.426 13 L N 0.638 121.901 121.223 0.066 0.000 2.493 13 L HA 0.378 4.718 4.340 -0.001 0.000 0.265 13 L C -1.393 175.553 176.870 0.126 0.000 0.954 13 L CA 0.034 54.912 54.840 0.064 0.000 0.844 13 L CB 2.528 44.603 42.059 0.028 0.000 1.302 13 L HN 0.543 nan 8.230 nan 0.000 0.405 14 T N 4.220 118.826 114.554 0.087 0.000 2.749 14 T HA 0.594 4.943 4.350 -0.001 0.000 0.287 14 T C -0.474 174.282 174.700 0.093 0.000 0.970 14 T CA -0.282 61.884 62.100 0.109 0.000 0.980 14 T CB 1.188 70.092 68.868 0.060 0.000 0.924 14 T HN 0.383 nan 8.240 nan 0.000 0.456 15 V N 4.649 124.648 119.914 0.143 0.000 2.481 15 V HA 0.686 4.806 4.120 -0.001 0.000 0.286 15 V C 0.768 176.905 176.094 0.072 0.000 1.042 15 V CA -0.535 61.806 62.300 0.068 0.000 0.928 15 V CB 1.519 33.355 31.823 0.021 0.000 0.986 15 V HN 1.111 nan 8.190 nan 0.000 0.462 16 T N 1.295 115.871 114.554 0.036 0.000 2.831 16 T HA 0.624 4.974 4.350 -0.001 0.000 0.287 16 T C -0.410 174.302 174.700 0.020 0.000 1.070 16 T CA -0.893 61.225 62.100 0.031 0.000 1.010 16 T CB 2.027 70.908 68.868 0.022 0.000 1.264 16 T HN 0.547 nan 8.240 nan 0.000 0.532 17 E N 0.106 120.316 120.200 0.017 0.000 2.561 17 E HA 0.279 4.629 4.350 -0.001 0.000 0.254 17 E C 1.082 177.686 176.600 0.008 0.000 1.213 17 E CA -0.955 55.451 56.400 0.011 0.000 0.995 17 E CB 0.932 30.638 29.700 0.011 0.000 1.233 17 E HN 0.695 nan 8.360 nan 0.000 0.556 18 K N 0.365 120.768 120.400 0.005 0.000 2.044 18 K HA -0.145 4.175 4.320 -0.001 0.000 0.210 18 K C 0.808 177.411 176.600 0.004 0.000 1.049 18 K CA 0.971 57.260 56.287 0.004 0.000 0.927 18 K CB -0.150 32.352 32.500 0.003 0.000 0.713 18 K HN 0.444 nan 8.250 nan 0.000 0.443 19 C N 2.887 122.190 119.300 0.005 0.000 2.416 19 C HA 0.232 4.692 4.460 -0.001 0.000 0.355 19 C C -0.285 174.709 174.990 0.006 0.000 1.211 19 C CA -0.578 58.443 59.018 0.005 0.000 1.699 19 C CB -0.772 26.971 27.740 0.004 0.000 2.310 19 C HN 0.440 nan 8.230 nan 0.000 0.539 20 Q N 4.851 124.655 119.800 0.006 0.000 2.331 20 Q HA 0.622 4.961 4.340 -0.001 0.000 0.267 20 Q C -1.571 174.433 176.000 0.006 0.000 1.006 20 Q CA -0.495 55.313 55.803 0.007 0.000 0.818 20 Q CB 1.705 30.447 28.738 0.007 0.000 1.276 20 Q HN 0.672 nan 8.270 nan 0.000 0.450 21 V N 5.291 125.209 119.914 0.007 0.000 2.304 21 V HA 0.416 4.535 4.120 -0.001 0.000 0.278 21 V C -0.359 175.738 176.094 0.006 0.000 1.018 21 V CA -0.645 61.658 62.300 0.005 0.000 0.814 21 V CB 1.120 32.946 31.823 0.005 0.000 1.021 21 V HN 0.744 nan 8.190 nan 0.000 0.440 22 R N 3.400 123.903 120.500 0.005 0.000 2.216 22 R HA 0.577 4.916 4.340 -0.001 0.000 0.332 22 R C -0.853 175.449 176.300 0.003 0.000 1.056 22 R CA -0.327 55.776 56.100 0.004 0.000 0.901 22 R CB 1.441 31.743 30.300 0.004 0.000 1.039 22 R HN 0.512 nan 8.270 nan 0.000 0.456 23 V N 3.230 123.146 119.914 0.003 0.000 2.417 23 V HA 0.615 4.734 4.120 -0.001 0.000 0.291 23 V C 0.877 176.971 176.094 0.002 0.000 1.024 23 V CA -0.112 62.189 62.300 0.002 0.000 0.861 23 V CB 1.179 33.003 31.823 0.002 0.000 0.985 23 V HN 1.078 nan 8.190 nan 0.000 0.436 24 G N 4.705 113.506 108.800 0.001 0.000 2.642 24 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.231 24 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.231 24 G C -0.547 174.353 174.900 0.001 0.000 1.338 24 G CA -0.312 44.788 45.100 0.001 0.000 0.883 24 G HN 0.706 nan 8.290 nan 0.000 0.570 25 D N -0.137 120.263 120.400 0.000 0.000 2.449 25 D HA 0.330 4.970 4.640 -0.001 0.000 0.236 25 D C 1.043 177.343 176.300 -0.000 0.000 1.149 25 D CA -0.069 53.931 54.000 -0.000 0.000 0.878 25 D CB 0.740 41.539 40.800 -0.001 0.000 1.198 25 D HN 0.727 nan 8.370 nan 0.000 0.446 26 L N 2.103 123.325 121.223 -0.001 0.000 2.525 26 L HA 0.164 4.503 4.340 -0.001 0.000 0.278 26 L C 0.416 177.285 176.870 -0.001 0.000 1.218 26 L CA 0.828 55.667 54.840 -0.001 0.000 0.878 26 L CB 0.101 42.158 42.059 -0.002 0.000 1.127 26 L HN 0.590 nan 8.230 nan 0.000 0.492 27 T N 1.329 115.883 114.554 -0.000 0.000 2.841 27 T HA 0.549 4.899 4.350 -0.001 0.000 0.296 27 T C -0.565 174.134 174.700 -0.001 0.000 1.166 27 T CA -0.923 61.176 62.100 -0.000 0.000 1.007 27 T CB 0.905 69.775 68.868 0.004 0.000 1.253 27 T HN 0.350 nan 8.240 nan 0.000 0.511 28 V N 1.520 121.432 119.914 -0.002 0.000 2.446 28 V HA 0.588 4.708 4.120 -0.001 0.000 0.276 28 V C 0.579 176.676 176.094 0.004 0.000 1.030 28 V CA 0.100 62.397 62.300 -0.005 0.000 1.033 28 V CB -0.362 31.453 31.823 -0.013 0.000 0.993 28 V HN 1.255 nan 8.190 nan 0.000 0.477 29 A N 6.154 128.975 122.820 0.002 0.000 2.486 29 A HA 0.885 5.205 4.320 -0.001 0.000 0.300 29 A C -0.648 176.936 177.584 0.000 0.000 1.048 29 A CA -0.887 51.155 52.037 0.008 0.000 0.696 29 A CB 1.771 20.777 19.000 0.011 0.000 1.278 29 A HN 0.726 nan 8.150 nan 0.000 0.405 30 K N 0.575 120.975 120.400 -0.001 0.000 2.508 30 K HA 0.610 4.929 4.320 -0.001 0.000 0.260 30 K C -0.438 176.159 176.600 -0.006 0.000 0.949 30 K CA -0.640 55.642 56.287 -0.009 0.000 0.834 30 K CB 2.306 34.793 32.500 -0.021 0.000 1.365 30 K HN 0.880 nan 8.250 nan 0.000 0.437 31 T N -1.535 113.015 114.554 -0.006 0.000 2.868 31 T HA 0.137 4.486 4.350 -0.001 0.000 0.292 31 T C 1.196 175.888 174.700 -0.013 0.000 1.028 31 T CA -0.570 61.527 62.100 -0.004 0.000 1.059 31 T CB 0.855 69.722 68.868 -0.002 0.000 0.991 31 T HN 0.737 nan 8.240 nan 0.000 0.531 32 R N 1.219 121.712 120.500 -0.012 0.000 2.152 32 R HA 0.017 4.356 4.340 -0.001 0.000 0.232 32 R C 2.296 178.585 176.300 -0.019 0.000 1.117 32 R CA 1.269 57.355 56.100 -0.023 0.000 0.981 32 R CB -1.187 29.103 30.300 -0.017 0.000 0.870 32 R HN 0.742 nan 8.270 nan 0.000 0.451 33 G N 1.192 109.986 108.800 -0.010 0.000 2.471 33 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.219 33 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.219 33 G C 1.229 176.124 174.900 -0.008 0.000 1.125 33 G CA 0.133 45.228 45.100 -0.007 0.000 0.775 33 G HN 0.405 nan 8.290 nan 0.000 0.548 34 Q N -0.548 119.246 119.800 -0.011 0.000 2.451 34 Q HA 0.246 4.586 4.340 -0.001 0.000 0.206 34 Q C 0.947 176.940 176.000 -0.011 0.000 0.947 34 Q CA -0.124 55.674 55.803 -0.009 0.000 0.937 34 Q CB 0.135 28.867 28.738 -0.010 0.000 1.025 34 Q HN 0.398 nan 8.270 nan 0.000 0.511 35 L N 2.569 123.781 121.223 -0.019 0.000 2.821 35 L HA 0.101 4.440 4.340 -0.001 0.000 0.239 35 L C 0.515 177.381 176.870 -0.006 0.000 1.391 35 L CA -0.382 54.444 54.840 -0.023 0.000 1.231 35 L CB -1.001 41.029 42.059 -0.048 0.000 1.598 35 L HN 0.118 nan 8.230 nan 0.000 0.428 36 T N -4.360 110.195 114.554 0.003 0.000 2.849 36 T HA 0.146 4.496 4.350 -0.001 0.000 0.284 36 T C 0.053 174.763 174.700 0.018 0.000 1.004 36 T CA -0.915 61.190 62.100 0.008 0.000 1.021 36 T CB 1.575 70.447 68.868 0.007 0.000 1.013 36 T HN 0.158 nan 8.240 nan 0.000 0.527 37 D N 0.502 120.911 120.400 0.015 0.000 2.493 37 D HA 0.322 4.961 4.640 -0.001 0.000 0.240 37 D C 1.214 177.527 176.300 0.023 0.000 1.142 37 D CA 1.338 55.349 54.000 0.019 0.000 0.872 37 D CB -0.139 40.665 40.800 0.007 0.000 1.173 37 D HN 1.111 nan 8.370 nan 0.000 0.467 38 A N 2.230 125.075 122.820 0.041 0.000 3.383 38 A HA -0.149 4.170 4.320 -0.001 0.000 0.264 38 A C 0.949 178.612 177.584 0.133 0.000 1.154 38 A CA 0.951 53.017 52.037 0.049 0.000 1.179 38 A CB -2.336 16.643 19.000 -0.034 0.000 1.133 38 A HN 1.314 nan 8.150 nan 0.000 0.933 39 A N 0.699 123.580 122.820 0.102 0.000 2.546 39 A HA 0.506 4.825 4.320 -0.001 0.000 0.243 39 A C -1.459 176.202 177.584 0.129 0.000 1.063 39 A CA -0.069 52.024 52.037 0.093 0.000 0.757 39 A CB -0.202 18.822 19.000 0.039 0.000 0.991 39 A HN 0.505 nan 8.150 nan 0.000 0.503 40 P HA 0.239 nan 4.420 nan 0.000 0.276 40 P C 0.314 177.551 177.300 -0.106 0.000 1.230 40 P CA -0.027 63.055 63.100 -0.031 0.000 0.776 40 P CB 0.971 32.670 31.700 -0.001 0.000 0.888 41 I N 0.883 121.332 120.570 -0.203 0.000 2.947 41 I HA 0.293 4.462 4.170 -0.001 0.000 0.263 41 I C 1.170 177.198 176.117 -0.148 0.000 1.130 41 I CA 0.742 61.956 61.300 -0.144 0.000 1.448 41 I CB 0.109 38.029 38.000 -0.133 0.000 1.222 41 I HN 0.519 nan 8.210 nan 0.000 0.453 42 G N 1.154 109.825 108.800 -0.216 0.000 2.361 42 G HA2 0.289 4.248 3.960 -0.001 0.000 0.299 42 G HA3 0.289 4.248 3.960 -0.001 0.000 0.299 42 G C -3.207 171.570 174.900 -0.204 0.000 1.544 42 G CA -0.640 44.358 45.100 -0.169 0.000 0.860 42 G HN -0.249 nan 8.290 nan 0.000 0.610 43 P HA 0.652 nan 4.420 nan 0.000 0.282 43 P C -0.785 176.454 177.300 -0.102 0.000 1.259 43 P CA -0.664 62.357 63.100 -0.132 0.000 0.826 43 P CB 2.221 33.870 31.700 -0.085 0.000 1.064 44 V N 1.264 121.125 119.914 -0.089 0.000 2.443 44 V HA 0.268 4.388 4.120 -0.001 0.000 0.293 44 V C 0.608 176.687 176.094 -0.025 0.000 1.021 44 V CA -0.554 61.709 62.300 -0.060 0.000 0.848 44 V CB 1.330 33.104 31.823 -0.080 0.000 0.998 44 V HN 0.739 nan 8.190 nan 0.000 0.424 45 T N 2.406 116.949 114.554 -0.018 0.000 2.913 45 T HA 0.662 5.012 4.350 -0.001 0.000 0.297 45 T C -0.405 174.306 174.700 0.019 0.000 1.029 45 T CA -0.485 61.604 62.100 -0.018 0.000 1.104 45 T CB 1.533 70.383 68.868 -0.030 0.000 0.964 45 T HN 0.354 nan 8.240 nan 0.000 0.532 46 V N 3.476 123.394 119.914 0.007 0.000 2.577 46 V HA 0.465 4.584 4.120 -0.001 0.000 0.303 46 V C -0.792 175.297 176.094 -0.008 0.000 1.042 46 V CA -0.793 61.561 62.300 0.090 0.000 0.872 46 V CB 1.848 33.870 31.823 0.333 0.000 0.998 46 V HN 0.911 nan 8.190 nan 0.000 0.423 47 Q N 3.210 123.039 119.800 0.048 0.000 2.337 47 Q HA 0.647 4.987 4.340 -0.001 0.000 0.260 47 Q C -0.482 175.565 176.000 0.079 0.000 0.982 47 Q CA -0.208 55.603 55.803 0.014 0.000 0.734 47 Q CB 2.498 31.229 28.738 -0.011 0.000 1.272 47 Q HN 0.897 nan 8.270 nan 0.000 0.461 48 A N 3.054 125.939 122.820 0.109 0.000 2.303 48 A HA 0.859 5.179 4.320 -0.001 0.000 0.317 48 A C -0.736 176.897 177.584 0.082 0.000 1.149 48 A CA -0.324 51.794 52.037 0.134 0.000 0.822 48 A CB 0.685 19.807 19.000 0.203 0.000 1.131 48 A HN 0.577 nan 8.150 nan 0.000 0.493 49 L N 0.533 121.799 121.223 0.071 0.000 2.455 49 L HA 0.654 4.994 4.340 -0.001 0.000 0.264 49 L C 0.898 177.787 176.870 0.031 0.000 0.968 49 L CA 0.575 55.440 54.840 0.042 0.000 0.827 49 L CB 2.142 44.221 42.059 0.034 0.000 1.317 49 L HN 1.376 nan 8.230 nan 0.000 0.407 50 G N 1.104 109.911 108.800 0.013 0.000 2.160 50 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.251 50 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.251 50 G C 0.337 175.215 174.900 -0.037 0.000 1.008 50 G CA 0.288 45.382 45.100 -0.010 0.000 0.724 50 G HN 0.668 nan 8.290 nan 0.000 0.514 51 C N 1.594 120.882 119.300 -0.019 0.000 2.647 51 C HA 0.274 4.733 4.460 -0.001 0.000 0.296 51 C C 2.086 177.052 174.990 -0.039 0.000 1.403 51 C CA -0.252 58.737 59.018 -0.048 0.000 1.781 51 C CB -0.867 26.877 27.740 0.007 0.000 2.464 51 C HN 0.724 nan 8.230 nan 0.000 0.559 52 D N 1.896 122.275 120.400 -0.034 0.000 2.190 52 D HA -0.164 4.476 4.640 -0.001 0.000 0.200 52 D C 1.443 177.717 176.300 -0.042 0.000 0.992 52 D CA 1.697 55.682 54.000 -0.025 0.000 0.854 52 D CB 0.126 40.913 40.800 -0.022 0.000 0.936 52 D HN 0.524 nan 8.370 nan 0.000 0.462 53 A N -0.097 122.679 122.820 -0.072 0.000 2.535 53 A HA 0.252 4.572 4.320 -0.001 0.000 0.273 53 A C 0.499 178.019 177.584 -0.107 0.000 1.267 53 A CA -0.527 51.463 52.037 -0.079 0.000 0.940 53 A CB 0.353 19.305 19.000 -0.081 0.000 1.101 53 A HN -0.036 nan 8.150 nan 0.000 0.521 54 R N -0.390 120.041 120.500 -0.115 0.000 2.867 54 R HA 0.451 4.791 4.340 -0.001 0.000 0.268 54 R C -1.112 175.166 176.300 -0.037 0.000 1.014 54 R CA -0.570 55.456 56.100 -0.122 0.000 0.946 54 R CB 0.827 30.938 30.300 -0.314 0.000 1.208 54 R HN 0.357 nan 8.270 nan 0.000 0.477 55 Q N 0.933 120.750 119.800 0.028 0.000 2.331 55 Q HA 0.289 4.629 4.340 -0.001 0.000 0.257 55 Q C -0.206 175.855 176.000 0.102 0.000 0.957 55 Q CA -0.497 55.322 55.803 0.027 0.000 0.923 55 Q CB 1.816 30.594 28.738 0.067 0.000 1.212 55 Q HN 0.224 nan 8.270 nan 0.000 0.443 56 V N 2.138 122.071 119.914 0.032 0.000 2.872 56 V HA 0.331 4.451 4.120 -0.001 0.000 0.307 56 V C 0.170 176.384 176.094 0.201 0.000 1.072 56 V CA 0.441 62.835 62.300 0.156 0.000 1.148 56 V CB 0.900 32.841 31.823 0.196 0.000 0.954 56 V HN 0.882 nan 8.190 nan 0.000 0.490 57 A N 5.588 128.658 122.820 0.417 0.000 2.606 57 A HA 0.842 5.161 4.320 -0.001 0.000 0.293 57 A C -1.737 176.203 177.584 0.594 0.000 1.082 57 A CA -0.604 51.764 52.037 0.552 0.000 0.685 57 A CB 1.614 21.017 19.000 0.672 0.000 1.284 57 A HN 0.542 nan 8.150 nan 0.000 0.408 58 L N 1.060 122.554 121.223 0.452 0.000 2.385 58 L HA 0.613 4.952 4.340 -0.001 0.000 0.273 58 L C -0.212 176.616 176.870 -0.071 0.000 0.990 58 L CA -0.392 54.587 54.840 0.231 0.000 0.821 58 L CB 1.531 43.700 42.059 0.184 0.000 1.279 58 L HN 0.942 nan 8.230 nan 0.000 0.412 59 K N 1.928 122.121 120.400 -0.344 0.000 2.323 59 K HA 0.783 5.102 4.320 -0.001 0.000 0.259 59 K C -0.463 176.014 176.600 -0.205 0.000 0.947 59 K CA -0.386 55.586 56.287 -0.525 0.000 0.819 59 K CB 2.013 33.805 32.500 -1.180 0.000 1.109 59 K HN 0.750 nan 8.250 nan 0.000 0.429 60 A N 3.570 126.330 122.820 -0.101 0.000 2.340 60 A HA 0.223 4.543 4.320 -0.001 0.000 0.268 60 A C -0.586 177.098 177.584 0.166 0.000 1.100 60 A CA -0.455 51.615 52.037 0.054 0.000 0.803 60 A CB 0.272 19.414 19.000 0.236 0.000 1.043 60 A HN 0.872 nan 8.150 nan 0.000 0.488 61 D N 0.790 121.277 120.400 0.144 0.000 2.419 61 D HA 0.154 4.793 4.640 -0.001 0.000 0.236 61 D C 1.494 177.932 176.300 0.229 0.000 1.165 61 D CA 0.917 55.006 54.000 0.149 0.000 0.882 61 D CB 0.632 41.478 40.800 0.077 0.000 1.201 61 D HN 0.550 nan 8.370 nan 0.000 0.443 62 T N 0.580 115.223 114.554 0.149 0.000 2.721 62 T HA -0.185 4.164 4.350 -0.001 0.000 0.268 62 T C 0.911 175.444 174.700 -0.279 0.000 1.038 62 T CA 1.185 63.234 62.100 -0.085 0.000 1.145 62 T CB -0.100 68.734 68.868 -0.056 0.000 0.858 62 T HN 0.395 nan 8.240 nan 0.000 0.459 63 D N 0.884 121.231 120.400 -0.089 0.000 2.363 63 D HA 0.037 4.677 4.640 -0.001 0.000 0.226 63 D C 1.111 177.398 176.300 -0.022 0.000 1.020 63 D CA 0.488 54.467 54.000 -0.034 0.000 0.892 63 D CB -0.348 40.463 40.800 0.019 0.000 0.900 63 D HN 0.495 nan 8.370 nan 0.000 0.531 64 N N -0.698 117.912 118.700 -0.150 0.000 2.203 64 N HA 0.142 4.881 4.740 -0.001 0.000 0.207 64 N C -0.469 174.557 175.510 -0.806 0.000 1.130 64 N CA -0.273 52.552 53.050 -0.376 0.000 0.861 64 N CB 0.566 39.012 38.487 -0.068 0.000 1.005 64 N HN 0.085 nan 8.380 nan 0.000 0.507 65 F N -1.216 118.273 119.950 -0.768 0.000 2.668 65 F HA 0.654 5.180 4.527 -0.001 0.000 0.309 65 F C -1.456 174.269 175.800 -0.125 0.000 1.117 65 F CA -0.971 56.648 58.000 -0.635 0.000 0.951 65 F CB 1.615 40.355 39.000 -0.432 0.000 1.323 65 F HN -0.281 nan 8.300 nan 0.000 0.451 66 E N 1.672 121.983 120.200 0.185 0.000 2.649 66 E HA 0.126 4.476 4.350 -0.001 0.000 0.308 66 E C -1.593 175.134 176.600 0.212 0.000 1.017 66 E CA -0.621 55.894 56.400 0.192 0.000 0.848 66 E CB 1.429 31.292 29.700 0.272 0.000 1.240 66 E HN 0.913 nan 8.360 nan 0.000 0.421 67 Q N 2.480 122.366 119.800 0.143 0.000 2.453 67 Q HA -0.274 4.066 4.340 -0.001 0.000 0.330 67 Q C 0.385 176.420 176.000 0.059 0.000 1.417 67 Q CA 1.558 57.417 55.803 0.094 0.000 0.902 67 Q CB -1.824 26.964 28.738 0.083 0.000 1.154 67 Q HN 1.206 nan 8.270 nan 0.000 0.395 68 G N 0.467 109.277 108.800 0.018 0.000 2.205 68 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.269 68 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.269 68 G C 0.017 174.833 174.900 -0.141 0.000 0.977 68 G CA 1.104 46.159 45.100 -0.076 0.000 0.652 68 G HN 0.493 nan 8.290 nan 0.000 0.539 69 K N -0.736 119.632 120.400 -0.054 0.000 2.207 69 K HA 0.684 5.003 4.320 -0.001 0.000 0.255 69 K C -0.607 175.974 176.600 -0.033 0.000 0.941 69 K CA -0.771 55.549 56.287 0.054 0.000 0.825 69 K CB 1.230 33.905 32.500 0.291 0.000 1.119 69 K HN 0.069 nan 8.250 nan 0.000 0.430 70 F N 2.540 122.598 119.950 0.181 0.000 2.458 70 F HA 0.552 5.079 4.527 -0.001 0.000 0.330 70 F C -0.225 175.628 175.800 0.088 0.000 1.082 70 F CA -0.696 57.279 58.000 -0.043 0.000 0.995 70 F CB 1.048 39.997 39.000 -0.085 0.000 1.170 70 F HN 0.402 nan 8.300 nan 0.000 0.478 71 F N 0.347 120.437 119.950 0.234 0.000 2.665 71 F HA 0.641 5.167 4.527 -0.001 0.000 0.308 71 F C -1.841 173.977 175.800 0.030 0.000 1.112 71 F CA -1.499 56.514 58.000 0.023 0.000 0.972 71 F CB 0.357 39.180 39.000 -0.296 0.000 1.295 71 F HN 0.110 nan 8.300 nan 0.000 0.440 72 L N 2.616 123.965 121.223 0.210 0.000 2.436 72 L HA 0.534 4.873 4.340 -0.001 0.000 0.265 72 L C -0.390 176.679 176.870 0.332 0.000 1.168 72 L CA -0.134 54.825 54.840 0.198 0.000 0.815 72 L CB 0.986 43.145 42.059 0.166 0.000 1.109 72 L HN 0.695 nan 8.230 nan 0.000 0.462 73 I N 0.406 121.140 120.570 0.273 0.000 2.608 73 I HA 0.412 4.581 4.170 -0.001 0.000 0.295 73 I C 0.001 176.111 176.117 -0.012 0.000 1.049 73 I CA -0.171 61.253 61.300 0.207 0.000 1.063 73 I CB 1.977 40.085 38.000 0.181 0.000 1.248 73 I HN 0.705 nan 8.210 nan 0.000 0.424 74 S N 3.872 119.415 115.700 -0.261 0.000 2.589 74 S HA 0.123 4.593 4.470 -0.001 0.000 0.265 74 S C 0.691 175.123 174.600 -0.281 0.000 1.342 74 S CA -0.246 57.582 58.200 -0.620 0.000 1.005 74 S CB 0.577 63.383 63.200 -0.657 0.000 0.909 74 S HN 0.645 nan 8.310 nan 0.000 0.555 75 D N 1.616 121.858 120.400 -0.262 0.000 2.158 75 D HA -0.147 4.493 4.640 -0.001 0.000 0.197 75 D C 1.538 177.777 176.300 -0.102 0.000 0.995 75 D CA 1.713 55.629 54.000 -0.140 0.000 0.846 75 D CB -0.485 40.245 40.800 -0.117 0.000 0.941 75 D HN 0.846 nan 8.370 nan 0.000 0.456 76 N N 0.003 118.634 118.700 -0.115 0.000 2.383 76 N HA -0.085 4.654 4.740 -0.001 0.000 0.192 76 N C 0.272 175.744 175.510 -0.063 0.000 1.141 76 N CA 0.349 53.352 53.050 -0.077 0.000 0.851 76 N CB -0.204 38.240 38.487 -0.071 0.000 0.976 76 N HN -0.060 nan 8.380 nan 0.000 0.465 77 N N -0.603 118.056 118.700 -0.068 0.000 2.909 77 N HA -0.238 4.501 4.740 -0.001 0.000 0.242 77 N C 0.723 176.208 175.510 -0.041 0.000 0.975 77 N CA 1.272 54.299 53.050 -0.038 0.000 0.921 77 N CB -1.096 37.378 38.487 -0.022 0.000 1.112 77 N HN 0.574 nan 8.380 nan 0.000 0.581 78 R N -0.232 120.232 120.500 -0.060 0.000 2.105 78 R HA 0.115 4.454 4.340 -0.001 0.000 0.214 78 R C -0.636 175.630 176.300 -0.056 0.000 1.091 78 R CA 0.858 56.926 56.100 -0.054 0.000 1.007 78 R CB 0.239 30.511 30.300 -0.047 0.000 0.912 78 R HN 0.210 nan 8.270 nan 0.000 0.450 79 D N 1.388 121.763 120.400 -0.043 0.000 2.168 79 D HA 0.183 4.822 4.640 -0.001 0.000 0.246 79 D C -0.785 175.564 176.300 0.082 0.000 1.050 79 D CA -0.096 53.921 54.000 0.027 0.000 0.857 79 D CB 1.965 42.841 40.800 0.127 0.000 1.169 79 D HN 0.046 nan 8.370 nan 0.000 0.453 80 K N 1.017 121.372 120.400 -0.075 0.000 2.156 80 K HA 0.519 4.839 4.320 -0.001 0.000 0.254 80 K C -0.781 175.682 176.600 -0.227 0.000 0.950 80 K CA -1.005 55.125 56.287 -0.262 0.000 0.849 80 K CB 2.019 33.959 32.500 -0.934 0.000 1.100 80 K HN 0.120 nan 8.250 nan 0.000 0.434 81 L N 3.500 124.622 121.223 -0.168 0.000 2.401 81 L HA 0.324 4.663 4.340 -0.001 0.000 0.263 81 L C -1.518 175.322 176.870 -0.049 0.000 1.004 81 L CA -0.436 54.307 54.840 -0.161 0.000 0.881 81 L CB 0.257 42.159 42.059 -0.261 0.000 1.219 81 L HN 0.469 nan 8.230 nan 0.000 0.441 82 Y N 3.991 124.357 120.300 0.109 0.000 2.511 82 Y HA 0.444 4.994 4.550 -0.001 0.000 0.332 82 Y C 0.761 176.736 175.900 0.125 0.000 1.177 82 Y CA 0.427 58.634 58.100 0.178 0.000 1.422 82 Y CB 0.835 39.369 38.460 0.123 0.000 1.271 82 Y HN 0.500 nan 8.280 nan 0.000 0.550 83 V N 0.166 120.259 119.914 0.298 0.000 3.130 83 V HA 0.609 4.728 4.120 -0.001 0.000 0.310 83 V C -1.027 175.163 176.094 0.161 0.000 1.158 83 V CA -1.219 61.183 62.300 0.169 0.000 1.029 83 V CB 2.383 34.248 31.823 0.069 0.000 1.057 83 V HN 0.685 nan 8.190 nan 0.000 0.436 84 N N 1.204 119.968 118.700 0.107 0.000 2.405 84 N HA 0.689 5.429 4.740 -0.001 0.000 0.299 84 N C -1.191 174.294 175.510 -0.043 0.000 1.075 84 N CA -0.317 52.770 53.050 0.062 0.000 0.884 84 N CB 2.218 40.749 38.487 0.072 0.000 1.194 84 N HN 0.765 nan 8.380 nan 0.000 0.491 85 I N 1.562 121.974 120.570 -0.264 0.000 2.389 85 I HA 0.402 4.571 4.170 -0.001 0.000 0.288 85 I C 0.127 175.926 176.117 -0.530 0.000 0.999 85 I CA -0.521 60.441 61.300 -0.563 0.000 1.129 85 I CB 1.511 38.830 38.000 -1.135 0.000 1.288 85 I HN 0.212 nan 8.210 nan 0.000 0.444 86 R N 8.335 128.687 120.500 -0.247 0.000 2.548 86 R HA 0.485 4.824 4.340 -0.001 0.000 0.280 86 R C -2.885 173.380 176.300 -0.058 0.000 1.061 86 R CA -1.529 54.514 56.100 -0.095 0.000 0.915 86 R CB 2.580 32.885 30.300 0.009 0.000 1.210 86 R HN 0.219 nan 8.270 nan 0.000 0.442 87 P HA 0.015 nan 4.420 nan 0.000 0.271 87 P C 0.469 177.842 177.300 0.121 0.000 1.218 87 P CA -0.055 63.046 63.100 0.002 0.000 0.780 87 P CB 1.307 32.973 31.700 -0.057 0.000 0.901 88 T N -1.570 113.089 114.554 0.174 0.000 2.995 88 T HA -0.085 4.264 4.350 -0.001 0.000 0.269 88 T C 0.667 175.458 174.700 0.151 0.000 1.091 88 T CA 0.633 62.821 62.100 0.147 0.000 1.128 88 T CB -0.661 68.279 68.868 0.121 0.000 0.891 88 T HN 0.490 nan 8.240 nan 0.000 0.492 89 D N 1.149 121.683 120.400 0.224 0.000 2.469 89 D HA 0.146 4.786 4.640 -0.001 0.000 0.278 89 D C 0.467 176.877 176.300 0.182 0.000 1.231 89 D CA -0.963 53.166 54.000 0.214 0.000 1.075 89 D CB 0.035 41.014 40.800 0.299 0.000 1.121 89 D HN -0.070 nan 8.370 nan 0.000 0.571 90 N N -0.916 117.882 118.700 0.163 0.000 2.322 90 N HA 0.051 4.791 4.740 -0.001 0.000 0.216 90 N C -0.328 175.258 175.510 0.126 0.000 1.144 90 N CA -0.058 53.064 53.050 0.120 0.000 0.830 90 N CB -0.108 38.429 38.487 0.085 0.000 1.034 90 N HN 0.451 nan 8.380 nan 0.000 0.484 91 S N -0.198 115.612 115.700 0.184 0.000 2.580 91 S HA 0.552 5.021 4.470 -0.001 0.000 0.274 91 S C 0.332 175.031 174.600 0.166 0.000 1.329 91 S CA -0.914 57.367 58.200 0.135 0.000 1.036 91 S CB 1.963 65.228 63.200 0.109 0.000 0.919 91 S HN 0.208 nan 8.310 nan 0.000 0.515 92 A N 2.564 125.384 122.820 -0.001 0.000 2.301 92 A HA 0.647 4.967 4.320 -0.001 0.000 0.298 92 A C -0.893 176.569 177.584 -0.202 0.000 1.185 92 A CA -0.783 51.239 52.037 -0.024 0.000 0.830 92 A CB -0.076 18.874 19.000 -0.084 0.000 1.112 92 A HN 0.825 nan 8.150 nan 0.000 0.508 93 W N 0.081 121.139 121.300 -0.404 0.000 2.975 93 W HA 0.679 5.339 4.660 -0.001 0.000 0.342 93 W C -0.153 175.928 176.519 -0.730 0.000 1.168 93 W CA -0.133 56.781 57.345 -0.719 0.000 1.141 93 W CB 1.929 30.678 29.460 -1.185 0.000 1.445 93 W HN 0.574 nan 8.180 nan 0.000 0.560 94 T N 0.810 114.865 114.554 -0.832 0.000 2.900 94 T HA 0.559 4.908 4.350 -0.001 0.000 0.295 94 T C -0.859 173.395 174.700 -0.743 0.000 1.044 94 T CA -0.633 60.977 62.100 -0.815 0.000 0.995 94 T CB 1.668 69.855 68.868 -1.136 0.000 1.072 94 T HN 0.162 nan 8.240 nan 0.000 0.473 95 T N 2.772 117.157 114.554 -0.282 0.000 2.771 95 T HA 0.503 4.853 4.350 -0.001 0.000 0.281 95 T C -0.924 173.708 174.700 -0.114 0.000 0.982 95 T CA -0.549 61.536 62.100 -0.024 0.000 0.978 95 T CB 0.780 69.760 68.868 0.186 0.000 0.930 95 T HN 0.544 nan 8.240 nan 0.000 0.447 96 D N 3.415 123.766 120.400 -0.081 0.000 2.336 96 D HA 0.160 4.799 4.640 -0.001 0.000 0.248 96 D C -0.105 176.186 176.300 -0.016 0.000 1.326 96 D CA -0.483 53.506 54.000 -0.019 0.000 0.973 96 D CB 0.293 41.106 40.800 0.022 0.000 1.255 96 D HN 0.505 nan 8.370 nan 0.000 0.558 97 N N 3.030 121.695 118.700 -0.058 0.000 2.688 97 N HA -0.223 4.516 4.740 -0.001 0.000 0.258 97 N C 0.966 176.172 175.510 -0.508 0.000 1.016 97 N CA 2.069 55.070 53.050 -0.081 0.000 0.747 97 N CB -1.000 37.541 38.487 0.090 0.000 0.895 97 N HN 0.857 nan 8.380 nan 0.000 0.543 98 G N -2.227 106.026 108.800 -0.912 0.000 2.199 98 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.254 98 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.254 98 G C 0.038 174.655 174.900 -0.472 0.000 0.982 98 G CA 0.252 44.398 45.100 -1.592 0.000 0.632 98 G HN 0.778 nan 8.290 nan 0.000 0.529 99 V N 0.933 120.734 119.914 -0.188 0.000 2.435 99 V HA 0.686 4.806 4.120 -0.001 0.000 0.290 99 V C -0.409 175.817 176.094 0.221 0.000 1.030 99 V CA -0.710 61.596 62.300 0.009 0.000 0.881 99 V CB 1.602 33.489 31.823 0.108 0.000 0.983 99 V HN 0.331 nan 8.190 nan 0.000 0.445 100 F N 7.684 127.682 119.950 0.080 0.000 2.347 100 F HA 0.656 5.183 4.527 -0.001 0.000 0.366 100 F C -0.474 175.497 175.800 0.285 0.000 1.107 100 F CA -1.073 56.976 58.000 0.082 0.000 1.058 100 F CB 0.697 39.646 39.000 -0.084 0.000 1.236 100 F HN 0.566 nan 8.300 nan 0.000 0.456 101 Y N 3.009 123.191 120.300 -0.196 0.000 2.524 101 Y HA 0.591 5.141 4.550 -0.001 0.000 0.344 101 Y C -0.731 174.772 175.900 -0.662 0.000 1.012 101 Y CA -1.631 56.310 58.100 -0.265 0.000 1.068 101 Y CB 0.945 39.189 38.460 -0.360 0.000 1.249 101 Y HN 0.473 nan 8.280 nan 0.000 0.468 102 K N 1.861 121.673 120.400 -0.980 0.000 2.298 102 K HA 0.144 4.464 4.320 -0.001 0.000 0.280 102 K C 0.148 176.372 176.600 -0.626 0.000 1.032 102 K CA -0.255 55.113 56.287 -1.532 0.000 0.958 102 K CB 0.551 32.017 32.500 -1.723 0.000 0.978 102 K HN 0.856 nan 8.250 nan 0.000 0.472 103 N N 1.740 120.094 118.700 -0.577 0.000 2.453 103 N HA -0.102 4.638 4.740 -0.001 0.000 0.183 103 N C -0.464 174.937 175.510 -0.182 0.000 1.041 103 N CA 0.839 53.729 53.050 -0.265 0.000 0.900 103 N CB -0.008 38.337 38.487 -0.237 0.000 0.961 103 N HN 0.534 nan 8.380 nan 0.000 0.443 104 D N -0.606 119.641 120.400 -0.255 0.000 2.340 104 D HA 0.252 4.891 4.640 -0.001 0.000 0.240 104 D C -0.201 176.013 176.300 -0.142 0.000 1.001 104 D CA -0.753 53.152 54.000 -0.159 0.000 0.888 104 D CB 2.086 42.799 40.800 -0.145 0.000 1.310 104 D HN -0.125 nan 8.370 nan 0.000 0.474 105 V N -0.424 119.444 119.914 -0.076 0.000 3.264 105 V HA 0.957 5.077 4.120 -0.001 0.000 0.304 105 V C 0.622 176.694 176.094 -0.037 0.000 1.086 105 V CA 0.149 62.416 62.300 -0.054 0.000 1.090 105 V CB 0.546 32.345 31.823 -0.040 0.000 1.112 105 V HN 0.864 nan 8.190 nan 0.000 0.472 106 G N 0.940 109.734 108.800 -0.010 0.000 2.348 106 G HA2 0.124 4.084 3.960 -0.001 0.000 0.606 106 G HA3 0.124 4.084 3.960 -0.001 0.000 0.606 106 G C -0.548 174.403 174.900 0.085 0.000 1.466 106 G CA -0.346 44.774 45.100 0.033 0.000 0.950 106 G HN 1.214 nan 8.290 nan 0.000 0.657 107 S N 0.839 116.595 115.700 0.092 0.000 3.919 107 S HA 0.262 4.731 4.470 -0.001 0.000 0.245 107 S C 0.061 174.772 174.600 0.185 0.000 1.344 107 S CA -0.244 58.028 58.200 0.119 0.000 0.896 107 S CB -0.262 62.978 63.200 0.066 0.000 1.557 107 S HN 0.582 nan 8.310 nan 0.000 0.468 108 W N 2.684 124.013 121.300 0.049 0.000 2.181 108 W HA 0.491 5.150 4.660 -0.001 0.000 0.335 108 W C 0.444 177.031 176.519 0.113 0.000 1.310 108 W CA -0.022 57.374 57.345 0.086 0.000 1.226 108 W CB 0.462 29.990 29.460 0.113 0.000 1.155 108 W HN 0.445 nan 8.180 nan 0.000 0.565 109 G N 2.790 111.233 108.800 -0.594 0.000 2.590 109 G HA2 0.699 4.659 3.960 -0.001 0.000 0.310 109 G HA3 0.699 4.659 3.960 -0.001 0.000 0.310 109 G C -0.853 173.231 174.900 -1.360 0.000 1.347 109 G CA -0.124 44.578 45.100 -0.664 0.000 0.963 109 G HN 1.020 nan 8.290 nan 0.000 0.494 110 G N 0.128 108.174 108.800 -1.257 0.000 2.430 110 G HA2 0.459 4.419 3.960 -0.001 0.000 0.300 110 G HA3 0.459 4.419 3.960 -0.001 0.000 0.300 110 G C -1.817 172.845 174.900 -0.396 0.000 1.330 110 G CA -0.736 43.723 45.100 -1.067 0.000 0.813 110 G HN 0.569 nan 8.290 nan 0.000 0.487 111 I N 1.012 121.549 120.570 -0.055 0.000 2.433 111 I HA 0.466 4.636 4.170 -0.001 0.000 0.292 111 I C -0.383 175.821 176.117 0.144 0.000 1.001 111 I CA -0.900 60.423 61.300 0.038 0.000 1.119 111 I CB 1.492 39.498 38.000 0.011 0.000 1.289 111 I HN 0.270 nan 8.210 nan 0.000 0.438 112 I N 4.825 125.431 120.570 0.060 0.000 2.339 112 I HA 0.368 4.537 4.170 -0.001 0.000 0.290 112 I C 0.720 176.767 176.117 -0.117 0.000 0.994 112 I CA -0.230 61.044 61.300 -0.044 0.000 1.191 112 I CB 1.531 39.448 38.000 -0.138 0.000 1.343 112 I HN 0.573 nan 8.210 nan 0.000 0.458 113 G N 7.153 115.891 108.800 -0.103 0.000 2.377 113 G HA2 0.579 4.538 3.960 -0.001 0.000 0.299 113 G HA3 0.579 4.538 3.960 -0.001 0.000 0.299 113 G C -0.403 174.230 174.900 -0.447 0.000 1.150 113 G CA -0.381 44.549 45.100 -0.284 0.000 0.847 113 G HN 0.389 nan 8.290 nan 0.000 0.501 114 I N 1.921 122.118 120.570 -0.623 0.000 2.330 114 I HA 0.353 4.523 4.170 -0.001 0.000 0.289 114 I C -0.923 174.837 176.117 -0.594 0.000 1.001 114 I CA -1.078 59.951 61.300 -0.452 0.000 1.193 114 I CB 0.633 38.456 38.000 -0.296 0.000 1.345 114 I HN 0.373 nan 8.210 nan 0.000 0.461 115 Y N 4.130 124.379 120.300 -0.086 0.000 2.485 115 Y HA 0.465 5.015 4.550 -0.001 0.000 0.345 115 Y C 0.367 176.251 175.900 -0.027 0.000 0.998 115 Y CA -1.196 56.873 58.100 -0.051 0.000 1.059 115 Y CB 1.633 40.065 38.460 -0.047 0.000 1.234 115 Y HN 0.171 nan 8.280 nan 0.000 0.461 116 V N 1.985 121.978 119.914 0.132 0.000 2.599 116 V HA -0.052 4.067 4.120 -0.001 0.000 0.300 116 V C -0.221 175.936 176.094 0.106 0.000 1.034 116 V CA 0.309 62.662 62.300 0.088 0.000 1.115 116 V CB 0.525 32.378 31.823 0.049 0.000 0.934 116 V HN 0.685 nan 8.190 nan 0.000 0.485 117 D N 4.004 124.475 120.400 0.118 0.000 2.473 117 D HA 0.537 5.176 4.640 -0.001 0.000 0.226 117 D C 0.229 176.576 176.300 0.079 0.000 1.089 117 D CA 1.015 55.077 54.000 0.103 0.000 0.883 117 D CB 0.521 41.404 40.800 0.138 0.000 1.029 117 D HN 1.026 nan 8.370 nan 0.000 0.517 118 G N 2.949 111.774 108.800 0.042 0.000 2.721 118 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.686 118 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.686 118 G C -0.343 174.574 174.900 0.029 0.000 1.236 118 G CA -0.651 44.463 45.100 0.022 0.000 0.786 118 G HN 0.652 nan 8.290 nan 0.000 0.616 119 Q N 0.163 119.972 119.800 0.015 0.000 2.274 119 Q HA 0.391 4.731 4.340 -0.001 0.000 0.280 119 Q C 0.610 176.621 176.000 0.018 0.000 1.047 119 Q CA 0.690 56.501 55.803 0.013 0.000 0.907 119 Q CB 0.187 28.928 28.738 0.005 0.000 1.171 119 Q HN 0.541 nan 8.270 nan 0.000 0.381 120 Q N 2.345 122.153 119.800 0.013 0.000 2.409 120 Q HA 0.084 4.424 4.340 -0.001 0.000 0.345 120 Q C 0.135 176.126 176.000 -0.014 0.000 0.847 120 Q CA 0.115 55.922 55.803 0.008 0.000 1.092 120 Q CB 0.904 29.652 28.738 0.017 0.000 1.377 120 Q HN 0.870 nan 8.270 nan 0.000 0.399 121 T N -3.055 111.494 114.554 -0.008 0.000 3.163 121 T HA 0.016 4.366 4.350 -0.001 0.000 0.260 121 T C 1.003 175.697 174.700 -0.009 0.000 1.156 121 T CA 0.602 62.694 62.100 -0.012 0.000 1.072 121 T CB -0.023 68.841 68.868 -0.006 0.000 0.937 121 T HN 0.076 nan 8.240 nan 0.000 0.528 122 N N 0.843 119.539 118.700 -0.006 0.000 2.236 122 N HA 0.121 4.861 4.740 -0.001 0.000 0.196 122 N C -0.179 175.331 175.510 0.001 0.000 1.114 122 N CA 0.028 53.078 53.050 0.000 0.000 0.859 122 N CB 0.354 38.845 38.487 0.006 0.000 0.982 122 N HN 0.373 nan 8.380 nan 0.000 0.493 123 T N 3.165 117.707 114.554 -0.019 0.000 2.905 123 T HA 0.066 4.415 4.350 -0.001 0.000 0.299 123 T C -2.408 172.305 174.700 0.021 0.000 1.024 123 T CA -0.395 61.687 62.100 -0.031 0.000 1.151 123 T CB 0.705 69.486 68.868 -0.146 0.000 0.987 123 T HN 0.065 nan 8.240 nan 0.000 0.535 124 P HA 0.235 nan 4.420 nan 0.000 0.271 124 P C -2.430 174.971 177.300 0.169 0.000 1.216 124 P CA -1.439 61.726 63.100 0.107 0.000 0.776 124 P CB -0.222 31.544 31.700 0.110 0.000 0.881 125 P HA 0.314 nan 4.420 nan 0.000 0.266 125 P C 0.249 177.637 177.300 0.148 0.000 1.195 125 P CA 0.748 63.923 63.100 0.125 0.000 0.768 125 P CB 0.404 32.142 31.700 0.064 0.000 0.838 126 G N 1.748 110.662 108.800 0.191 0.000 2.315 126 G HA2 0.134 4.093 3.960 -0.001 0.000 0.294 126 G HA3 0.134 4.093 3.960 -0.001 0.000 0.294 126 G C -1.832 173.101 174.900 0.054 0.000 1.300 126 G CA -0.704 44.420 45.100 0.040 0.000 0.843 126 G HN 0.374 nan 8.290 nan 0.000 0.527 127 N N 0.154 118.772 118.700 -0.136 0.000 2.425 127 N HA 0.550 5.290 4.740 -0.001 0.000 0.268 127 N C -1.460 173.908 175.510 -0.236 0.000 0.991 127 N CA -0.035 52.978 53.050 -0.061 0.000 0.931 127 N CB 1.480 39.934 38.487 -0.056 0.000 1.130 127 N HN 0.411 nan 8.380 nan 0.000 0.493 128 Y N 0.162 120.458 120.300 -0.005 0.000 2.468 128 Y HA 0.457 5.007 4.550 -0.001 0.000 0.342 128 Y C 0.531 176.429 175.900 -0.003 0.000 1.021 128 Y CA -0.493 57.606 58.100 -0.002 0.000 1.079 128 Y CB 2.120 40.579 38.460 -0.003 0.000 1.226 128 Y HN 0.243 nan 8.280 nan 0.000 0.460 129 T N 3.656 118.287 114.554 0.128 0.000 2.916 129 T HA 0.526 4.876 4.350 -0.001 0.000 0.305 129 T C -1.917 172.820 174.700 0.063 0.000 1.119 129 T CA -0.637 61.504 62.100 0.069 0.000 1.008 129 T CB 1.784 70.669 68.868 0.028 0.000 1.129 129 T HN 0.384 nan 8.240 nan 0.000 0.480 130 L N 2.305 123.544 121.223 0.026 0.000 2.406 130 L HA 0.726 5.065 4.340 -0.001 0.000 0.272 130 L C -0.833 176.027 176.870 -0.017 0.000 0.980 130 L CA 0.010 54.849 54.840 -0.002 0.000 0.831 130 L CB 1.896 43.933 42.059 -0.037 0.000 1.253 130 L HN 0.687 nan 8.230 nan 0.000 0.406 131 T N 6.359 120.909 114.554 -0.007 0.000 2.779 131 T HA 0.672 5.021 4.350 -0.001 0.000 0.280 131 T C -0.535 174.158 174.700 -0.011 0.000 0.987 131 T CA -0.258 61.841 62.100 -0.002 0.000 0.966 131 T CB 0.924 69.804 68.868 0.019 0.000 0.933 131 T HN 0.460 nan 8.240 nan 0.000 0.442 132 L N 2.946 124.158 121.223 -0.019 0.000 2.356 132 L HA 0.529 4.869 4.340 -0.001 0.000 0.277 132 L C 0.072 176.961 176.870 0.032 0.000 0.996 132 L CA -0.785 54.039 54.840 -0.025 0.000 0.822 132 L CB 2.062 44.079 42.059 -0.070 0.000 1.256 132 L HN 0.562 nan 8.230 nan 0.000 0.413 133 T N 1.408 115.995 114.554 0.056 0.000 2.824 133 T HA 0.480 4.830 4.350 -0.001 0.000 0.280 133 T C 0.388 175.246 174.700 0.263 0.000 0.995 133 T CA -0.518 61.669 62.100 0.145 0.000 1.009 133 T CB 1.713 70.684 68.868 0.172 0.000 0.955 133 T HN 0.695 nan 8.240 nan 0.000 0.452 134 G N 0.840 109.801 108.800 0.268 0.000 2.467 134 G HA2 0.616 4.575 3.960 -0.001 0.000 0.257 134 G HA3 0.616 4.575 3.960 -0.001 0.000 0.257 134 G C 0.146 175.267 174.900 0.368 0.000 1.227 134 G CA -0.017 45.279 45.100 0.326 0.000 0.835 134 G HN 1.017 nan 8.290 nan 0.000 0.556 135 G N -0.260 108.759 108.800 0.365 0.000 2.364 135 G HA2 0.613 4.572 3.960 -0.001 0.000 0.286 135 G HA3 0.613 4.572 3.960 -0.001 0.000 0.286 135 G C -1.568 173.409 174.900 0.129 0.000 1.241 135 G CA -0.193 44.901 45.100 -0.010 0.000 0.887 135 G HN 1.374 nan 8.290 nan 0.000 0.484 136 Y N -2.253 117.939 120.300 -0.180 0.000 2.588 136 Y HA 0.767 5.316 4.550 -0.001 0.000 0.343 136 Y C -0.926 175.001 175.900 0.044 0.000 1.065 136 Y CA -2.147 55.960 58.100 0.013 0.000 1.038 136 Y CB 1.748 40.198 38.460 -0.016 0.000 1.297 136 Y HN 0.719 nan 8.280 nan 0.000 0.467 137 W N 3.461 124.826 121.300 0.107 0.000 2.338 137 W HA 0.755 5.414 4.660 -0.001 0.000 0.307 137 W C -1.320 175.187 176.519 -0.019 0.000 1.167 137 W CA -0.456 56.850 57.345 -0.065 0.000 1.208 137 W CB 1.497 30.739 29.460 -0.363 0.000 1.228 137 W HN 0.978 nan 8.180 nan 0.000 0.499 138 A N 0.000 122.528 122.820 -0.486 0.000 2.254 138 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 138 A CA 0.000 51.823 52.037 -0.356 0.000 0.836 138 A CB 0.000 18.943 19.000 -0.095 0.000 0.831 138 A HN 0.000 nan 8.150 nan 0.000 0.486