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 2jkj_1_A 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 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.796 174.900 -0.174 0.000 0.946 0 G CA 0.000 44.992 45.100 -0.179 0.000 0.502 1 S N -0.158 115.180 115.700 -0.603 0.000 2.538 1 S HA 0.790 5.260 4.470 0.000 0.000 0.288 1 S C -1.233 173.238 174.600 -0.215 0.000 1.108 1 S CA -0.789 57.261 58.200 -0.250 0.000 0.971 1 S CB 2.044 65.117 63.200 -0.211 0.000 1.041 1 S HN 0.754 nan 8.310 nan 0.000 0.483 2 F N 3.039 122.954 119.950 -0.059 0.000 2.421 2 F HA 0.652 5.179 4.527 -0.000 0.000 0.337 2 F C -0.223 175.496 175.800 -0.136 0.000 1.105 2 F CA -0.141 57.860 58.000 0.002 0.000 1.049 2 F CB 1.763 40.846 39.000 0.138 0.000 1.139 2 F HN 0.600 nan 8.300 nan 0.000 0.479 3 T N 7.269 121.103 114.554 -1.200 0.000 2.791 3 T HA 0.328 4.678 4.350 0.000 0.000 0.288 3 T C -2.729 171.105 174.700 -1.444 0.000 0.999 3 T CA -1.418 59.988 62.100 -1.156 0.000 0.952 3 T CB 1.332 69.464 68.868 -1.226 0.000 0.938 3 T HN 0.302 nan 8.240 nan 0.000 0.444 4 P HA 0.287 nan 4.420 nan 0.000 0.270 4 P C -0.467 176.661 177.300 -0.287 0.000 1.242 4 P CA -0.039 62.807 63.100 -0.422 0.000 0.768 4 P CB 0.493 32.141 31.700 -0.087 0.000 0.820 5 S N 2.819 118.411 115.700 -0.181 0.000 2.689 5 S HA 0.605 5.075 4.470 0.000 0.000 0.151 5 S C -0.494 174.145 174.600 0.065 0.000 1.155 5 S CA 0.009 58.186 58.200 -0.039 0.000 1.144 5 S CB -0.645 62.555 63.200 0.000 0.000 1.526 5 S HN 0.650 nan 8.310 nan 0.000 0.419 6 G N 1.433 110.280 108.800 0.078 0.000 2.324 6 G HA2 0.407 4.367 3.960 0.000 0.000 0.293 6 G HA3 0.407 4.367 3.960 0.000 0.000 0.293 6 G C -0.505 174.452 174.900 0.096 0.000 1.297 6 G CA 0.094 45.257 45.100 0.104 0.000 0.853 6 G HN 0.876 nan 8.290 nan 0.000 0.535 7 T N -2.039 112.570 114.554 0.092 0.000 2.847 7 T HA 0.684 5.034 4.350 0.000 0.000 0.279 7 T C 0.142 174.892 174.700 0.084 0.000 0.984 7 T CA -0.057 62.088 62.100 0.076 0.000 0.988 7 T CB 1.598 70.501 68.868 0.059 0.000 1.040 7 T HN 0.631 nan 8.240 nan 0.000 0.528 8 T N 0.829 115.422 114.554 0.065 0.000 2.794 8 T HA 0.640 4.990 4.350 0.000 0.000 0.280 8 T C 0.300 175.024 174.700 0.039 0.000 0.987 8 T CA -0.604 61.531 62.100 0.059 0.000 0.993 8 T CB 1.116 70.017 68.868 0.053 0.000 0.939 8 T HN 0.972 nan 8.240 nan 0.000 0.449 9 G N 1.661 110.480 108.800 0.030 0.000 2.416 9 G HA2 0.570 4.531 3.960 0.000 0.000 0.324 9 G HA3 0.570 4.531 3.960 0.000 0.000 0.324 9 G C -0.646 174.252 174.900 -0.003 0.000 1.194 9 G CA -0.569 44.537 45.100 0.011 0.000 0.922 9 G HN 0.623 nan 8.290 nan 0.000 0.467 10 T N 1.274 115.824 114.554 -0.006 0.000 2.792 10 T HA 0.493 4.843 4.350 0.000 0.000 0.280 10 T C -0.084 174.604 174.700 -0.019 0.000 0.990 10 T CA -0.335 61.760 62.100 -0.010 0.000 0.960 10 T CB 1.561 70.429 68.868 0.000 0.000 0.939 10 T HN 0.357 nan 8.240 nan 0.000 0.439 11 T N 4.997 119.535 114.554 -0.027 0.000 2.753 11 T HA 0.351 4.701 4.350 0.000 0.000 0.297 11 T C 0.004 174.699 174.700 -0.008 0.000 0.981 11 T CA -0.735 61.345 62.100 -0.034 0.000 0.956 11 T CB 0.415 69.244 68.868 -0.064 0.000 0.936 11 T HN 0.358 nan 8.240 nan 0.000 0.463 12 K N 2.817 123.216 120.400 -0.003 0.000 2.182 12 K HA 0.719 5.039 4.320 0.000 0.000 0.262 12 K C -1.089 175.526 176.600 0.026 0.000 0.957 12 K CA -1.010 55.288 56.287 0.019 0.000 0.842 12 K CB 2.203 34.711 32.500 0.013 0.000 1.099 12 K HN 0.313 nan 8.250 nan 0.000 0.438 13 L N 0.760 122.021 121.223 0.063 0.000 2.493 13 L HA 0.337 4.677 4.340 0.000 0.000 0.265 13 L C -1.321 175.624 176.870 0.125 0.000 0.954 13 L CA -0.023 54.856 54.840 0.066 0.000 0.844 13 L CB 2.560 44.641 42.059 0.037 0.000 1.302 13 L HN 0.509 nan 8.230 nan 0.000 0.405 14 T N 4.106 118.713 114.554 0.088 0.000 2.758 14 T HA 0.577 4.927 4.350 0.000 0.000 0.285 14 T C -0.574 174.182 174.700 0.095 0.000 0.981 14 T CA -0.283 61.882 62.100 0.108 0.000 0.965 14 T CB 1.218 70.121 68.868 0.059 0.000 0.927 14 T HN 0.362 nan 8.240 nan 0.000 0.448 15 V N 4.763 124.767 119.914 0.149 0.000 2.439 15 V HA 0.680 4.800 4.120 0.000 0.000 0.282 15 V C 0.766 176.906 176.094 0.075 0.000 1.039 15 V CA -0.437 61.910 62.300 0.077 0.000 0.913 15 V CB 1.493 33.331 31.823 0.025 0.000 0.983 15 V HN 1.109 nan 8.190 nan 0.000 0.460 16 T N 1.601 116.178 114.554 0.038 0.000 2.742 16 T HA 0.631 4.981 4.350 0.000 0.000 0.282 16 T C -0.361 174.351 174.700 0.020 0.000 1.025 16 T CA -0.860 61.259 62.100 0.032 0.000 1.020 16 T CB 2.059 70.942 68.868 0.024 0.000 1.317 16 T HN 0.532 nan 8.240 nan 0.000 0.538 17 E N 0.039 120.248 120.200 0.017 0.000 2.790 17 E HA 0.320 4.670 4.350 0.000 0.000 0.256 17 E C 1.106 177.710 176.600 0.008 0.000 1.246 17 E CA -1.001 55.406 56.400 0.011 0.000 1.041 17 E CB 0.875 30.581 29.700 0.011 0.000 1.272 17 E HN 0.654 nan 8.360 nan 0.000 0.603 18 K N 0.295 120.699 120.400 0.005 0.000 2.044 18 K HA -0.140 4.180 4.320 0.000 0.000 0.210 18 K C 0.854 177.457 176.600 0.004 0.000 1.049 18 K CA 0.935 57.224 56.287 0.004 0.000 0.927 18 K CB -0.208 32.294 32.500 0.003 0.000 0.713 18 K HN 0.425 nan 8.250 nan 0.000 0.443 19 C N 2.939 122.242 119.300 0.005 0.000 2.595 19 C HA 0.152 4.612 4.460 0.000 0.000 0.374 19 C C -0.149 174.845 174.990 0.006 0.000 1.250 19 C CA -0.463 58.558 59.018 0.005 0.000 1.595 19 C CB -1.114 26.629 27.740 0.005 0.000 2.257 19 C HN 0.346 nan 8.230 nan 0.000 0.568 20 Q N 4.330 124.134 119.800 0.006 0.000 2.347 20 Q HA 0.531 4.871 4.340 0.000 0.000 0.262 20 Q C -1.100 174.904 176.000 0.006 0.000 0.980 20 Q CA -0.361 55.446 55.803 0.007 0.000 0.867 20 Q CB 1.412 30.154 28.738 0.006 0.000 1.242 20 Q HN 0.716 nan 8.270 nan 0.000 0.453 21 V N 5.557 125.475 119.914 0.007 0.000 2.293 21 V HA 0.363 4.484 4.120 0.000 0.000 0.275 21 V C -0.289 175.809 176.094 0.006 0.000 1.021 21 V CA -0.594 61.709 62.300 0.005 0.000 0.815 21 V CB 0.983 32.809 31.823 0.005 0.000 1.025 21 V HN 0.695 nan 8.190 nan 0.000 0.448 22 R N 3.398 123.901 120.500 0.005 0.000 2.210 22 R HA 0.537 4.877 4.340 0.000 0.000 0.338 22 R C -0.770 175.532 176.300 0.003 0.000 1.062 22 R CA -0.304 55.799 56.100 0.005 0.000 0.902 22 R CB 1.271 31.573 30.300 0.004 0.000 1.050 22 R HN 0.517 nan 8.270 nan 0.000 0.461 23 V N 3.049 122.965 119.914 0.003 0.000 2.435 23 V HA 0.631 4.751 4.120 0.000 0.000 0.290 23 V C 1.001 177.096 176.094 0.002 0.000 1.030 23 V CA -0.124 62.177 62.300 0.002 0.000 0.881 23 V CB 1.129 32.953 31.823 0.002 0.000 0.983 23 V HN 1.069 nan 8.190 nan 0.000 0.445 24 G N 4.401 113.202 108.800 0.001 0.000 2.593 24 G HA2 -0.173 3.787 3.960 0.000 0.000 0.237 24 G HA3 -0.173 3.787 3.960 0.000 0.000 0.237 24 G C -0.524 174.376 174.900 0.000 0.000 1.312 24 G CA -0.187 44.914 45.100 0.001 0.000 0.896 24 G HN 0.709 nan 8.290 nan 0.000 0.574 25 D N 0.087 120.487 120.400 0.000 0.000 2.400 25 D HA 0.354 4.994 4.640 0.000 0.000 0.238 25 D C 1.011 177.311 176.300 -0.000 0.000 1.157 25 D CA -0.039 53.961 54.000 -0.000 0.000 0.889 25 D CB 0.993 41.792 40.800 -0.001 0.000 1.199 25 D HN 0.739 nan 8.370 nan 0.000 0.436 26 L N 1.870 123.092 121.223 -0.001 0.000 2.540 26 L HA 0.178 4.518 4.340 0.000 0.000 0.276 26 L C 0.292 177.161 176.870 -0.001 0.000 1.212 26 L CA 0.759 55.599 54.840 -0.001 0.000 0.893 26 L CB 0.182 42.239 42.059 -0.002 0.000 1.138 26 L HN 0.549 nan 8.230 nan 0.000 0.491 27 T N 1.255 115.809 114.554 -0.000 0.000 2.841 27 T HA 0.513 4.863 4.350 0.000 0.000 0.296 27 T C -0.531 174.169 174.700 0.000 0.000 1.166 27 T CA -0.884 61.216 62.100 0.000 0.000 1.007 27 T CB 0.920 69.790 68.868 0.003 0.000 1.253 27 T HN 0.379 nan 8.240 nan 0.000 0.511 28 V N 1.562 121.475 119.914 -0.002 0.000 2.425 28 V HA 0.542 4.662 4.120 0.000 0.000 0.276 28 V C 0.667 176.764 176.094 0.005 0.000 1.017 28 V CA 0.158 62.456 62.300 -0.004 0.000 1.062 28 V CB -0.726 31.090 31.823 -0.011 0.000 0.997 28 V HN 1.232 nan 8.190 nan 0.000 0.476 29 A N 6.244 129.066 122.820 0.004 0.000 2.449 29 A HA 0.913 5.233 4.320 0.000 0.000 0.302 29 A C -0.525 177.061 177.584 0.003 0.000 1.048 29 A CA -0.902 51.140 52.037 0.010 0.000 0.708 29 A CB 1.776 20.784 19.000 0.012 0.000 1.274 29 A HN 0.746 nan 8.150 nan 0.000 0.410 30 K N 0.368 120.770 120.400 0.002 0.000 2.536 30 K HA 0.623 4.943 4.320 0.000 0.000 0.269 30 K C -0.711 175.886 176.600 -0.004 0.000 0.965 30 K CA -0.694 55.590 56.287 -0.006 0.000 0.860 30 K CB 2.231 34.721 32.500 -0.017 0.000 1.423 30 K HN 0.835 nan 8.250 nan 0.000 0.438 31 T N -1.589 112.962 114.554 -0.006 0.000 2.909 31 T HA 0.206 4.556 4.350 0.000 0.000 0.289 31 T C 1.128 175.820 174.700 -0.013 0.000 1.005 31 T CA -0.752 61.346 62.100 -0.004 0.000 1.084 31 T CB 0.982 69.849 68.868 -0.001 0.000 0.975 31 T HN 0.658 nan 8.240 nan 0.000 0.509 32 R N 1.891 122.383 120.500 -0.013 0.000 2.117 32 R HA -0.073 4.267 4.340 0.000 0.000 0.243 32 R C 2.465 178.754 176.300 -0.019 0.000 1.143 32 R CA 1.490 57.576 56.100 -0.024 0.000 0.968 32 R CB -1.370 28.921 30.300 -0.015 0.000 0.863 32 R HN 0.785 nan 8.270 nan 0.000 0.444 33 G N 1.177 109.970 108.800 -0.011 0.000 2.479 33 G HA2 -0.252 3.708 3.960 0.000 0.000 0.220 33 G HA3 -0.252 3.708 3.960 0.000 0.000 0.220 33 G C 1.261 176.156 174.900 -0.008 0.000 1.115 33 G CA 0.271 45.366 45.100 -0.007 0.000 0.757 33 G HN 0.408 nan 8.290 nan 0.000 0.560 34 Q N -0.600 119.193 119.800 -0.011 0.000 2.424 34 Q HA 0.246 4.586 4.340 0.000 0.000 0.204 34 Q C 1.043 177.036 176.000 -0.012 0.000 0.933 34 Q CA -0.152 55.645 55.803 -0.009 0.000 0.929 34 Q CB 0.125 28.857 28.738 -0.009 0.000 1.037 34 Q HN 0.401 nan 8.270 nan 0.000 0.511 35 L N 2.861 124.072 121.223 -0.021 0.000 2.650 35 L HA 0.079 4.419 4.340 0.000 0.000 0.239 35 L C 0.491 177.357 176.870 -0.008 0.000 1.412 35 L CA -0.246 54.580 54.840 -0.024 0.000 1.219 35 L CB -1.258 40.771 42.059 -0.049 0.000 1.534 35 L HN 0.130 nan 8.230 nan 0.000 0.430 36 T N -4.245 110.310 114.554 0.001 0.000 2.899 36 T HA 0.160 4.510 4.350 0.000 0.000 0.284 36 T C 0.025 174.734 174.700 0.016 0.000 1.004 36 T CA -0.934 61.170 62.100 0.006 0.000 1.043 36 T CB 1.772 70.643 68.868 0.005 0.000 1.013 36 T HN 0.152 nan 8.240 nan 0.000 0.518 37 D N 0.770 121.177 120.400 0.012 0.000 2.487 37 D HA 0.318 4.958 4.640 0.000 0.000 0.243 37 D C 1.224 177.534 176.300 0.018 0.000 1.154 37 D CA 1.397 55.406 54.000 0.015 0.000 0.876 37 D CB -0.172 40.630 40.800 0.003 0.000 1.161 37 D HN 1.109 nan 8.370 nan 0.000 0.478 38 A N 2.315 125.156 122.820 0.034 0.000 3.383 38 A HA -0.147 4.173 4.320 0.000 0.000 0.264 38 A C 0.936 178.590 177.584 0.118 0.000 1.154 38 A CA 0.900 52.955 52.037 0.031 0.000 1.179 38 A CB -2.305 16.666 19.000 -0.048 0.000 1.133 38 A HN 1.288 nan 8.150 nan 0.000 0.933 39 A N 0.815 123.695 122.820 0.099 0.000 2.524 39 A HA 0.512 4.832 4.320 0.000 0.000 0.250 39 A C -1.405 176.264 177.584 0.141 0.000 1.078 39 A CA -0.143 51.952 52.037 0.097 0.000 0.761 39 A CB -0.222 18.804 19.000 0.042 0.000 1.012 39 A HN 0.528 nan 8.150 nan 0.000 0.500 40 P HA 0.180 nan 4.420 nan 0.000 0.271 40 P C 0.308 177.555 177.300 -0.089 0.000 1.216 40 P CA 0.091 63.191 63.100 0.001 0.000 0.771 40 P CB 0.878 32.592 31.700 0.023 0.000 0.864 41 I N 1.000 121.457 120.570 -0.188 0.000 3.039 41 I HA 0.291 4.461 4.170 0.000 0.000 0.270 41 I C 1.178 177.210 176.117 -0.142 0.000 1.150 41 I CA 0.674 61.893 61.300 -0.135 0.000 1.448 41 I CB 0.198 38.124 38.000 -0.123 0.000 1.197 41 I HN 0.523 nan 8.210 nan 0.000 0.450 42 G N 1.272 109.946 108.800 -0.210 0.000 2.361 42 G HA2 0.295 4.256 3.960 0.000 0.000 0.299 42 G HA3 0.295 4.256 3.960 0.000 0.000 0.299 42 G C -3.242 171.534 174.900 -0.207 0.000 1.544 42 G CA -0.596 44.404 45.100 -0.166 0.000 0.860 42 G HN -0.271 nan 8.290 nan 0.000 0.610 43 P HA 0.654 nan 4.420 nan 0.000 0.285 43 P C -0.850 176.387 177.300 -0.104 0.000 1.269 43 P CA -0.724 62.295 63.100 -0.135 0.000 0.844 43 P CB 2.383 34.031 31.700 -0.088 0.000 1.094 44 V N 1.473 121.331 119.914 -0.092 0.000 2.419 44 V HA 0.214 4.334 4.120 0.000 0.000 0.287 44 V C 0.612 176.692 176.094 -0.024 0.000 1.017 44 V CA -0.539 61.724 62.300 -0.063 0.000 0.844 44 V CB 1.162 32.934 31.823 -0.086 0.000 1.011 44 V HN 0.730 nan 8.190 nan 0.000 0.429 45 T N 2.527 117.070 114.554 -0.019 0.000 2.930 45 T HA 0.576 4.926 4.350 0.000 0.000 0.306 45 T C -0.357 174.354 174.700 0.020 0.000 1.045 45 T CA -0.368 61.722 62.100 -0.016 0.000 1.134 45 T CB 1.361 70.212 68.868 -0.029 0.000 0.961 45 T HN 0.331 nan 8.240 nan 0.000 0.545 46 V N 3.819 123.740 119.914 0.011 0.000 2.623 46 V HA 0.461 4.581 4.120 0.000 0.000 0.304 46 V C -0.796 175.295 176.094 -0.005 0.000 1.054 46 V CA -0.816 61.540 62.300 0.093 0.000 0.882 46 V CB 1.876 33.901 31.823 0.337 0.000 1.002 46 V HN 0.905 nan 8.190 nan 0.000 0.424 47 Q N 3.203 123.032 119.800 0.049 0.000 2.337 47 Q HA 0.661 5.001 4.340 0.000 0.000 0.260 47 Q C -0.448 175.600 176.000 0.081 0.000 0.982 47 Q CA -0.179 55.633 55.803 0.015 0.000 0.734 47 Q CB 2.468 31.200 28.738 -0.009 0.000 1.272 47 Q HN 0.906 nan 8.270 nan 0.000 0.461 48 A N 2.950 125.837 122.820 0.112 0.000 2.295 48 A HA 0.878 5.198 4.320 0.000 0.000 0.318 48 A C -0.757 176.879 177.584 0.087 0.000 1.134 48 A CA -0.336 51.785 52.037 0.139 0.000 0.827 48 A CB 0.709 19.836 19.000 0.212 0.000 1.136 48 A HN 0.557 nan 8.150 nan 0.000 0.493 49 L N 0.334 121.605 121.223 0.079 0.000 2.455 49 L HA 0.649 4.989 4.340 0.000 0.000 0.264 49 L C 0.839 177.734 176.870 0.040 0.000 0.968 49 L CA 0.524 55.394 54.840 0.050 0.000 0.827 49 L CB 2.036 44.118 42.059 0.038 0.000 1.317 49 L HN 1.398 nan 8.230 nan 0.000 0.407 50 G N 1.187 110.000 108.800 0.022 0.000 2.221 50 G HA2 -0.250 3.710 3.960 0.000 0.000 0.265 50 G HA3 -0.250 3.710 3.960 0.000 0.000 0.265 50 G C 0.262 175.150 174.900 -0.019 0.000 1.041 50 G CA 0.304 45.404 45.100 0.001 0.000 0.807 50 G HN 0.680 nan 8.290 nan 0.000 0.502 51 C N 1.262 120.561 119.300 -0.001 0.000 2.638 51 C HA 0.281 4.741 4.460 0.000 0.000 0.282 51 C C 1.891 176.869 174.990 -0.020 0.000 1.473 51 C CA -0.322 58.682 59.018 -0.023 0.000 1.781 51 C CB -0.760 27.003 27.740 0.039 0.000 2.780 51 C HN 0.712 nan 8.230 nan 0.000 0.531 52 D N 1.557 121.944 120.400 -0.023 0.000 2.218 52 D HA -0.109 4.531 4.640 0.000 0.000 0.204 52 D C 1.392 177.671 176.300 -0.035 0.000 0.976 52 D CA 1.314 55.304 54.000 -0.016 0.000 0.853 52 D CB 0.209 41.000 40.800 -0.014 0.000 0.939 52 D HN 0.533 nan 8.370 nan 0.000 0.481 53 A N 0.190 122.969 122.820 -0.067 0.000 2.594 53 A HA 0.257 4.577 4.320 0.000 0.000 0.287 53 A C 0.402 177.915 177.584 -0.119 0.000 1.227 53 A CA -0.578 51.410 52.037 -0.082 0.000 0.952 53 A CB 0.369 19.317 19.000 -0.086 0.000 1.161 53 A HN -0.032 nan 8.150 nan 0.000 0.524 54 R N -0.149 120.279 120.500 -0.119 0.000 2.771 54 R HA 0.424 4.764 4.340 0.000 0.000 0.274 54 R C -1.167 175.116 176.300 -0.028 0.000 0.987 54 R CA -0.604 55.411 56.100 -0.142 0.000 0.908 54 R CB 1.161 31.245 30.300 -0.358 0.000 1.213 54 R HN 0.343 nan 8.270 nan 0.000 0.468 55 Q N 1.341 121.168 119.800 0.043 0.000 2.377 55 Q HA 0.232 4.572 4.340 0.000 0.000 0.249 55 Q C -0.115 175.969 176.000 0.140 0.000 1.005 55 Q CA -0.448 55.394 55.803 0.065 0.000 0.912 55 Q CB 1.617 30.429 28.738 0.122 0.000 1.223 55 Q HN 0.250 nan 8.270 nan 0.000 0.459 56 V N 2.258 122.212 119.914 0.067 0.000 2.814 56 V HA 0.186 4.306 4.120 0.000 0.000 0.307 56 V C 0.248 176.465 176.094 0.204 0.000 1.089 56 V CA 0.612 63.018 62.300 0.176 0.000 1.212 56 V CB 0.584 32.539 31.823 0.220 0.000 0.912 56 V HN 0.861 nan 8.190 nan 0.000 0.497 57 A N 6.041 129.111 122.820 0.416 0.000 2.587 57 A HA 0.838 5.158 4.320 0.000 0.000 0.293 57 A C -1.646 176.255 177.584 0.529 0.000 1.087 57 A CA -0.609 51.738 52.037 0.517 0.000 0.692 57 A CB 1.637 21.020 19.000 0.638 0.000 1.291 57 A HN 0.551 nan 8.150 nan 0.000 0.407 58 L N 1.333 122.777 121.223 0.368 0.000 2.381 58 L HA 0.567 4.907 4.340 0.000 0.000 0.274 58 L C -0.165 176.622 176.870 -0.137 0.000 0.988 58 L CA -0.305 54.633 54.840 0.163 0.000 0.824 58 L CB 1.560 43.709 42.059 0.151 0.000 1.263 58 L HN 0.936 nan 8.230 nan 0.000 0.410 59 K N 2.132 122.304 120.400 -0.380 0.000 2.244 59 K HA 0.778 5.098 4.320 0.000 0.000 0.260 59 K C -0.445 176.040 176.600 -0.192 0.000 0.951 59 K CA -0.410 55.564 56.287 -0.522 0.000 0.826 59 K CB 2.007 33.846 32.500 -1.103 0.000 1.108 59 K HN 0.735 nan 8.250 nan 0.000 0.433 60 A N 3.532 126.298 122.820 -0.089 0.000 2.302 60 A HA 0.243 4.563 4.320 0.000 0.000 0.285 60 A C -0.665 177.033 177.584 0.191 0.000 1.105 60 A CA -0.541 51.536 52.037 0.066 0.000 0.816 60 A CB 0.392 19.530 19.000 0.230 0.000 1.067 60 A HN 0.857 nan 8.150 nan 0.000 0.489 61 D N 0.680 121.171 120.400 0.152 0.000 2.423 61 D HA 0.196 4.836 4.640 0.000 0.000 0.238 61 D C 1.442 177.859 176.300 0.195 0.000 1.142 61 D CA 0.798 54.887 54.000 0.148 0.000 0.884 61 D CB 0.705 41.549 40.800 0.073 0.000 1.199 61 D HN 0.533 nan 8.370 nan 0.000 0.438 62 T N 0.642 115.270 114.554 0.122 0.000 2.721 62 T HA -0.185 4.165 4.350 0.000 0.000 0.268 62 T C 0.851 175.376 174.700 -0.292 0.000 1.038 62 T CA 1.180 63.209 62.100 -0.118 0.000 1.145 62 T CB -0.074 68.757 68.868 -0.062 0.000 0.858 62 T HN 0.418 nan 8.240 nan 0.000 0.459 63 D N 0.865 121.206 120.400 -0.099 0.000 2.349 63 D HA 0.041 4.681 4.640 0.000 0.000 0.224 63 D C 1.256 177.537 176.300 -0.031 0.000 1.029 63 D CA 0.306 54.282 54.000 -0.040 0.000 0.879 63 D CB -0.082 40.728 40.800 0.018 0.000 0.906 63 D HN 0.346 nan 8.370 nan 0.000 0.528 64 N N 0.049 118.645 118.700 -0.174 0.000 2.184 64 N HA 0.080 4.820 4.740 0.000 0.000 0.206 64 N C -0.136 174.882 175.510 -0.820 0.000 1.151 64 N CA -0.050 52.762 53.050 -0.396 0.000 0.878 64 N CB 1.001 39.440 38.487 -0.079 0.000 1.014 64 N HN 0.199 nan 8.380 nan 0.000 0.512 65 F N -0.793 118.724 119.950 -0.723 0.000 2.662 65 F HA 0.711 5.238 4.527 0.000 0.000 0.312 65 F C -1.198 174.513 175.800 -0.149 0.000 1.113 65 F CA -0.851 56.795 58.000 -0.589 0.000 0.951 65 F CB 1.725 40.477 39.000 -0.414 0.000 1.344 65 F HN -0.293 nan 8.300 nan 0.000 0.462 66 E N 1.306 121.594 120.200 0.147 0.000 2.745 66 E HA 0.090 4.440 4.350 0.000 0.000 0.306 66 E C -1.673 175.043 176.600 0.193 0.000 1.090 66 E CA -0.660 55.836 56.400 0.160 0.000 0.893 66 E CB 1.525 31.370 29.700 0.242 0.000 1.205 66 E HN 0.903 nan 8.360 nan 0.000 0.438 67 Q N 1.649 121.531 119.800 0.135 0.000 2.452 67 Q HA -0.257 4.083 4.340 0.000 0.000 0.318 67 Q C 0.366 176.398 176.000 0.053 0.000 1.386 67 Q CA 1.320 57.177 55.803 0.090 0.000 0.872 67 Q CB -1.789 27.002 28.738 0.089 0.000 1.151 67 Q HN 1.164 nan 8.270 nan 0.000 0.417 68 G N 0.598 109.405 108.800 0.013 0.000 2.309 68 G HA2 -0.339 3.621 3.960 0.000 0.000 0.286 68 G HA3 -0.339 3.621 3.960 0.000 0.000 0.286 68 G C -0.087 174.713 174.900 -0.167 0.000 1.002 68 G CA 1.158 46.198 45.100 -0.101 0.000 0.786 68 G HN 0.459 nan 8.290 nan 0.000 0.511 69 K N -0.793 119.553 120.400 -0.090 0.000 2.292 69 K HA 0.626 4.946 4.320 0.000 0.000 0.257 69 K C -0.381 176.187 176.600 -0.053 0.000 0.940 69 K CA -0.764 55.541 56.287 0.030 0.000 0.811 69 K CB 1.205 33.879 32.500 0.290 0.000 1.120 69 K HN 0.083 nan 8.250 nan 0.000 0.428 70 F N 3.107 123.144 119.950 0.146 0.000 2.399 70 F HA 0.559 5.086 4.527 -0.000 0.000 0.328 70 F C -0.037 175.790 175.800 0.045 0.000 1.084 70 F CA -0.514 57.446 58.000 -0.066 0.000 1.053 70 F CB 0.922 39.859 39.000 -0.104 0.000 1.209 70 F HN 0.421 nan 8.300 nan 0.000 0.502 71 F N -0.029 120.048 119.950 0.212 0.000 2.725 71 F HA 0.549 5.076 4.527 0.000 0.000 0.311 71 F C -2.149 173.655 175.800 0.007 0.000 1.121 71 F CA -1.616 56.386 58.000 0.002 0.000 0.978 71 F CB 0.002 38.807 39.000 -0.325 0.000 1.274 71 F HN 0.159 nan 8.300 nan 0.000 0.440 72 L N 2.859 124.233 121.223 0.252 0.000 2.436 72 L HA 0.576 4.916 4.340 0.000 0.000 0.265 72 L C -0.344 176.753 176.870 0.379 0.000 1.168 72 L CA -0.143 54.838 54.840 0.235 0.000 0.815 72 L CB 0.988 43.158 42.059 0.185 0.000 1.109 72 L HN 0.703 nan 8.230 nan 0.000 0.462 73 I N 0.740 121.484 120.570 0.291 0.000 2.545 73 I HA 0.389 4.559 4.170 0.000 0.000 0.292 73 I C -0.001 176.088 176.117 -0.046 0.000 1.040 73 I CA -0.126 61.293 61.300 0.197 0.000 1.068 73 I CB 1.820 39.928 38.000 0.180 0.000 1.251 73 I HN 0.712 nan 8.210 nan 0.000 0.424 74 S N 3.927 119.438 115.700 -0.316 0.000 2.576 74 S HA 0.096 4.566 4.470 0.000 0.000 0.272 74 S C 0.693 175.121 174.600 -0.287 0.000 1.352 74 S CA -0.352 57.460 58.200 -0.648 0.000 1.021 74 S CB 0.508 63.305 63.200 -0.672 0.000 0.887 74 S HN 0.640 nan 8.310 nan 0.000 0.542 75 D N 1.313 121.559 120.400 -0.257 0.000 2.228 75 D HA -0.163 4.477 4.640 0.000 0.000 0.203 75 D C 1.656 177.895 176.300 -0.103 0.000 0.988 75 D CA 1.770 55.687 54.000 -0.137 0.000 0.864 75 D CB -0.582 40.151 40.800 -0.113 0.000 0.928 75 D HN 0.912 nan 8.370 nan 0.000 0.469 76 N N -0.373 118.256 118.700 -0.118 0.000 2.398 76 N HA -0.083 4.657 4.740 0.000 0.000 0.188 76 N C 0.457 175.928 175.510 -0.066 0.000 1.122 76 N CA 0.145 53.147 53.050 -0.080 0.000 0.866 76 N CB -0.043 38.399 38.487 -0.075 0.000 0.970 76 N HN 0.029 nan 8.380 nan 0.000 0.462 77 N N -0.006 118.651 118.700 -0.071 0.000 2.800 77 N HA -0.244 4.496 4.740 0.000 0.000 0.250 77 N C 0.708 176.191 175.510 -0.044 0.000 1.078 77 N CA 0.425 53.451 53.050 -0.040 0.000 0.804 77 N CB -0.546 37.927 38.487 -0.024 0.000 1.135 77 N HN 0.549 nan 8.380 nan 0.000 0.565 78 R N 0.204 120.666 120.500 -0.063 0.000 2.121 78 R HA 0.096 4.436 4.340 0.000 0.000 0.206 78 R C -0.501 175.762 176.300 -0.061 0.000 1.094 78 R CA 0.546 56.612 56.100 -0.057 0.000 1.055 78 R CB 0.265 30.536 30.300 -0.049 0.000 0.964 78 R HN 0.166 nan 8.270 nan 0.000 0.473 79 D N 1.778 122.149 120.400 -0.048 0.000 2.210 79 D HA 0.168 4.808 4.640 0.000 0.000 0.249 79 D C -0.750 175.597 176.300 0.078 0.000 1.078 79 D CA 0.046 54.064 54.000 0.030 0.000 0.875 79 D CB 1.875 42.761 40.800 0.142 0.000 1.175 79 D HN 0.066 nan 8.370 nan 0.000 0.440 80 K N 0.984 121.335 120.400 -0.081 0.000 2.156 80 K HA 0.522 4.842 4.320 0.000 0.000 0.254 80 K C -0.728 175.732 176.600 -0.234 0.000 0.950 80 K CA -1.016 55.090 56.287 -0.303 0.000 0.849 80 K CB 2.005 33.895 32.500 -1.017 0.000 1.100 80 K HN 0.121 nan 8.250 nan 0.000 0.434 81 L N 3.394 124.508 121.223 -0.182 0.000 2.433 81 L HA 0.311 4.651 4.340 0.000 0.000 0.256 81 L C -1.532 175.317 176.870 -0.036 0.000 1.063 81 L CA -0.438 54.306 54.840 -0.160 0.000 0.922 81 L CB 0.116 42.009 42.059 -0.277 0.000 1.238 81 L HN 0.466 nan 8.230 nan 0.000 0.466 82 Y N 3.643 124.004 120.300 0.101 0.000 2.717 82 Y HA 0.355 4.905 4.550 0.000 0.000 0.330 82 Y C 0.869 176.842 175.900 0.122 0.000 1.217 82 Y CA 0.697 58.901 58.100 0.173 0.000 1.506 82 Y CB 0.457 38.986 38.460 0.114 0.000 1.268 82 Y HN 0.488 nan 8.280 nan 0.000 0.561 83 V N 0.522 120.605 119.914 0.283 0.000 3.141 83 V HA 0.633 4.753 4.120 0.000 0.000 0.312 83 V C -0.938 175.250 176.094 0.157 0.000 1.157 83 V CA -1.211 61.187 62.300 0.164 0.000 1.041 83 V CB 2.508 34.373 31.823 0.069 0.000 1.071 83 V HN 0.669 nan 8.190 nan 0.000 0.441 84 N N 1.169 119.934 118.700 0.108 0.000 2.321 84 N HA 0.648 5.388 4.740 0.000 0.000 0.299 84 N C -1.182 174.306 175.510 -0.036 0.000 1.048 84 N CA -0.299 52.792 53.050 0.068 0.000 0.836 84 N CB 2.141 40.678 38.487 0.084 0.000 1.269 84 N HN 0.762 nan 8.380 nan 0.000 0.486 85 I N 1.806 122.216 120.570 -0.267 0.000 2.339 85 I HA 0.402 4.572 4.170 0.000 0.000 0.290 85 I C 0.307 176.110 176.117 -0.523 0.000 0.994 85 I CA -0.484 60.468 61.300 -0.580 0.000 1.191 85 I CB 1.208 38.495 38.000 -1.188 0.000 1.343 85 I HN 0.221 nan 8.210 nan 0.000 0.458 86 R N 8.677 129.030 120.500 -0.245 0.000 2.515 86 R HA 0.444 4.784 4.340 0.000 0.000 0.278 86 R C -2.913 173.351 176.300 -0.059 0.000 1.107 86 R CA -1.428 54.621 56.100 -0.085 0.000 0.945 86 R CB 2.485 32.797 30.300 0.020 0.000 1.219 86 R HN 0.228 nan 8.270 nan 0.000 0.434 87 P HA 0.003 nan 4.420 nan 0.000 0.269 87 P C 0.459 177.816 177.300 0.094 0.000 1.215 87 P CA 0.003 63.075 63.100 -0.047 0.000 0.780 87 P CB 1.096 32.704 31.700 -0.153 0.000 0.898 88 T N -2.306 112.342 114.554 0.157 0.000 3.055 88 T HA -0.054 4.296 4.350 0.000 0.000 0.265 88 T C 0.621 175.407 174.700 0.143 0.000 1.111 88 T CA 0.534 62.717 62.100 0.138 0.000 1.118 88 T CB -0.663 68.274 68.868 0.115 0.000 0.909 88 T HN 0.466 nan 8.240 nan 0.000 0.501 89 D N 1.493 122.020 120.400 0.211 0.000 2.430 89 D HA 0.166 4.806 4.640 0.000 0.000 0.285 89 D C 0.577 176.977 176.300 0.167 0.000 1.210 89 D CA -0.786 53.337 54.000 0.204 0.000 1.080 89 D CB -0.070 40.910 40.800 0.300 0.000 1.134 89 D HN -0.048 nan 8.370 nan 0.000 0.562 90 N N -1.133 117.664 118.700 0.163 0.000 2.273 90 N HA 0.100 4.840 4.740 0.000 0.000 0.231 90 N C -0.541 175.046 175.510 0.129 0.000 1.134 90 N CA -0.106 53.016 53.050 0.119 0.000 0.856 90 N CB 0.167 38.706 38.487 0.086 0.000 1.068 90 N HN 0.448 nan 8.380 nan 0.000 0.510 91 S N -0.043 115.771 115.700 0.190 0.000 2.576 91 S HA 0.534 5.004 4.470 0.000 0.000 0.276 91 S C 0.400 175.113 174.600 0.187 0.000 1.339 91 S CA -0.849 57.449 58.200 0.162 0.000 1.039 91 S CB 1.853 65.165 63.200 0.185 0.000 0.902 91 S HN 0.214 nan 8.310 nan 0.000 0.516 92 A N 2.739 125.565 122.820 0.011 0.000 2.289 92 A HA 0.631 4.951 4.320 0.000 0.000 0.298 92 A C -0.887 176.561 177.584 -0.227 0.000 1.208 92 A CA -0.769 51.250 52.037 -0.031 0.000 0.845 92 A CB -0.109 18.836 19.000 -0.093 0.000 1.125 92 A HN 0.820 nan 8.150 nan 0.000 0.517 93 W N 0.263 121.308 121.300 -0.425 0.000 2.962 93 W HA 0.656 5.317 4.660 0.001 0.000 0.341 93 W C -0.155 175.888 176.519 -0.793 0.000 1.155 93 W CA -0.108 56.772 57.345 -0.774 0.000 1.165 93 W CB 2.073 30.791 29.460 -1.238 0.000 1.435 93 W HN 0.583 nan 8.180 nan 0.000 0.546 94 T N 0.952 114.942 114.554 -0.941 0.000 2.893 94 T HA 0.585 4.935 4.350 0.000 0.000 0.291 94 T C -0.791 173.432 174.700 -0.796 0.000 1.028 94 T CA -0.640 60.935 62.100 -0.875 0.000 0.995 94 T CB 1.664 69.880 68.868 -1.087 0.000 1.051 94 T HN 0.161 nan 8.240 nan 0.000 0.470 95 T N 2.651 117.030 114.554 -0.291 0.000 2.771 95 T HA 0.540 4.890 4.350 0.000 0.000 0.281 95 T C -0.989 173.659 174.700 -0.086 0.000 0.982 95 T CA -0.531 61.561 62.100 -0.013 0.000 0.978 95 T CB 0.854 69.844 68.868 0.203 0.000 0.930 95 T HN 0.543 nan 8.240 nan 0.000 0.447 96 D N 3.077 123.453 120.400 -0.040 0.000 2.375 96 D HA 0.195 4.836 4.640 0.000 0.000 0.241 96 D C -0.094 176.189 176.300 -0.029 0.000 1.361 96 D CA -0.490 53.518 54.000 0.013 0.000 0.995 96 D CB 0.348 41.227 40.800 0.130 0.000 1.312 96 D HN 0.445 nan 8.370 nan 0.000 0.576 97 N N 3.245 121.899 118.700 -0.077 0.000 2.669 97 N HA -0.211 4.529 4.740 0.000 0.000 0.266 97 N C 0.936 176.076 175.510 -0.616 0.000 1.024 97 N CA 2.099 55.075 53.050 -0.124 0.000 0.766 97 N CB -0.963 37.555 38.487 0.052 0.000 0.898 97 N HN 0.886 nan 8.380 nan 0.000 0.548 98 G N -2.028 106.180 108.800 -0.987 0.000 2.179 98 G HA2 -0.250 3.710 3.960 0.000 0.000 0.260 98 G HA3 -0.250 3.710 3.960 0.000 0.000 0.260 98 G C -0.016 174.602 174.900 -0.470 0.000 0.977 98 G CA 0.297 44.431 45.100 -1.611 0.000 0.641 98 G HN 0.796 nan 8.290 nan 0.000 0.533 99 V N 0.434 120.240 119.914 -0.180 0.000 2.459 99 V HA 0.702 4.822 4.120 0.000 0.000 0.295 99 V C -0.525 175.697 176.094 0.212 0.000 1.029 99 V CA -0.812 61.481 62.300 -0.012 0.000 0.874 99 V CB 1.742 33.573 31.823 0.013 0.000 0.985 99 V HN 0.293 nan 8.190 nan 0.000 0.438 100 F N 7.443 127.411 119.950 0.029 0.000 2.359 100 F HA 0.626 5.153 4.527 0.001 0.000 0.369 100 F C -0.379 175.560 175.800 0.232 0.000 1.084 100 F CA -1.143 56.879 58.000 0.037 0.000 1.096 100 F CB 0.546 39.478 39.000 -0.113 0.000 1.335 100 F HN 0.568 nan 8.300 nan 0.000 0.457 101 Y N 2.378 122.545 120.300 -0.221 0.000 2.528 101 Y HA 0.602 5.152 4.550 -0.000 0.000 0.335 101 Y C -0.548 174.910 175.900 -0.738 0.000 1.093 101 Y CA -1.570 56.346 58.100 -0.305 0.000 1.134 101 Y CB 0.854 39.108 38.460 -0.343 0.000 1.253 101 Y HN 0.336 nan 8.280 nan 0.000 0.478 102 K N 1.744 121.569 120.400 -0.960 0.000 2.249 102 K HA 0.188 4.508 4.320 0.000 0.000 0.280 102 K C 0.200 176.460 176.600 -0.566 0.000 1.033 102 K CA -0.147 55.264 56.287 -1.460 0.000 0.946 102 K CB 0.522 32.044 32.500 -1.630 0.000 1.005 102 K HN 1.003 nan 8.250 nan 0.000 0.469 103 N N 1.692 120.067 118.700 -0.541 0.000 2.453 103 N HA -0.113 4.627 4.740 0.000 0.000 0.183 103 N C -0.659 174.767 175.510 -0.141 0.000 1.041 103 N CA 0.779 53.694 53.050 -0.225 0.000 0.900 103 N CB 0.190 38.548 38.487 -0.215 0.000 0.961 103 N HN 0.508 nan 8.380 nan 0.000 0.443 104 D N -0.695 119.575 120.400 -0.216 0.000 2.419 104 D HA 0.239 4.879 4.640 0.000 0.000 0.234 104 D C -0.287 175.944 176.300 -0.116 0.000 1.014 104 D CA -0.737 53.187 54.000 -0.127 0.000 0.919 104 D CB 2.350 43.083 40.800 -0.111 0.000 1.366 104 D HN -0.174 nan 8.370 nan 0.000 0.490 105 V N -1.211 118.669 119.914 -0.057 0.000 3.214 105 V HA 0.947 5.067 4.120 0.000 0.000 0.306 105 V C 0.594 176.679 176.094 -0.015 0.000 1.078 105 V CA -0.134 62.144 62.300 -0.037 0.000 1.077 105 V CB 0.633 32.438 31.823 -0.030 0.000 1.121 105 V HN 0.821 nan 8.190 nan 0.000 0.468 106 G N 0.660 109.467 108.800 0.011 0.000 2.402 106 G HA2 0.090 4.050 3.960 0.000 0.000 0.666 106 G HA3 0.090 4.050 3.960 0.000 0.000 0.666 106 G C -0.531 174.431 174.900 0.103 0.000 1.402 106 G CA -0.355 44.775 45.100 0.051 0.000 0.920 106 G HN 1.250 nan 8.290 nan 0.000 0.651 107 S N 0.900 116.661 115.700 0.102 0.000 3.517 107 S HA 0.264 4.734 4.470 0.000 0.000 0.284 107 S C 0.090 174.802 174.600 0.186 0.000 1.260 107 S CA -0.184 58.092 58.200 0.127 0.000 0.975 107 S CB -0.238 63.006 63.200 0.072 0.000 1.540 107 S HN 0.601 nan 8.310 nan 0.000 0.506 108 W N 2.799 124.137 121.300 0.063 0.000 2.190 108 W HA 0.500 5.160 4.660 0.000 0.000 0.330 108 W C 0.420 177.015 176.519 0.125 0.000 1.299 108 W CA -0.027 57.379 57.345 0.100 0.000 1.215 108 W CB 0.498 30.038 29.460 0.135 0.000 1.147 108 W HN 0.462 nan 8.180 nan 0.000 0.563 109 G N 2.800 111.174 108.800 -0.710 0.000 2.643 109 G HA2 0.681 4.641 3.960 0.000 0.000 0.305 109 G HA3 0.681 4.641 3.960 0.000 0.000 0.305 109 G C -0.855 173.218 174.900 -1.378 0.000 1.387 109 G CA -0.091 44.567 45.100 -0.738 0.000 0.982 109 G HN 1.037 nan 8.290 nan 0.000 0.501 110 G N 0.238 108.277 108.800 -1.268 0.000 2.427 110 G HA2 0.466 4.427 3.960 0.000 0.000 0.306 110 G HA3 0.466 4.427 3.960 0.000 0.000 0.306 110 G C -1.689 173.009 174.900 -0.337 0.000 1.280 110 G CA -0.761 43.771 45.100 -0.948 0.000 0.837 110 G HN 0.626 nan 8.290 nan 0.000 0.482 111 I N 1.148 121.705 120.570 -0.021 0.000 2.433 111 I HA 0.423 4.593 4.170 0.000 0.000 0.292 111 I C -0.536 175.658 176.117 0.128 0.000 1.001 111 I CA -0.647 60.681 61.300 0.046 0.000 1.119 111 I CB 1.631 39.637 38.000 0.009 0.000 1.289 111 I HN 0.249 nan 8.210 nan 0.000 0.438 112 I N 5.005 125.600 120.570 0.043 0.000 2.330 112 I HA 0.323 4.493 4.170 0.000 0.000 0.289 112 I C 0.748 176.778 176.117 -0.145 0.000 1.001 112 I CA -0.131 61.124 61.300 -0.075 0.000 1.193 112 I CB 1.461 39.362 38.000 -0.165 0.000 1.345 112 I HN 0.573 nan 8.210 nan 0.000 0.461 113 G N 7.324 116.039 108.800 -0.142 0.000 2.377 113 G HA2 0.569 4.529 3.960 0.000 0.000 0.299 113 G HA3 0.569 4.529 3.960 0.000 0.000 0.299 113 G C -0.338 174.254 174.900 -0.514 0.000 1.150 113 G CA -0.402 44.495 45.100 -0.339 0.000 0.847 113 G HN 0.412 nan 8.290 nan 0.000 0.501 114 I N 1.852 122.021 120.570 -0.668 0.000 2.355 114 I HA 0.356 4.526 4.170 0.000 0.000 0.288 114 I C -0.914 174.840 176.117 -0.605 0.000 0.999 114 I CA -0.904 60.109 61.300 -0.480 0.000 1.163 114 I CB 0.708 38.530 38.000 -0.297 0.000 1.316 114 I HN 0.388 nan 8.210 nan 0.000 0.454 115 Y N 4.083 124.335 120.300 -0.081 0.000 2.562 115 Y HA 0.482 5.032 4.550 0.000 0.000 0.343 115 Y C 0.310 176.195 175.900 -0.024 0.000 1.025 115 Y CA -1.269 56.802 58.100 -0.048 0.000 1.082 115 Y CB 1.540 39.973 38.460 -0.045 0.000 1.264 115 Y HN 0.155 nan 8.280 nan 0.000 0.478 116 V N 1.787 121.788 119.914 0.145 0.000 2.521 116 V HA -0.018 4.102 4.120 0.000 0.000 0.286 116 V C -0.260 175.895 176.094 0.101 0.000 1.034 116 V CA 0.056 62.411 62.300 0.092 0.000 1.045 116 V CB 0.490 32.343 31.823 0.051 0.000 0.974 116 V HN 0.658 nan 8.190 nan 0.000 0.480 117 D N 4.573 125.043 120.400 0.117 0.000 2.479 117 D HA 0.501 5.141 4.640 0.000 0.000 0.218 117 D C 0.394 176.737 176.300 0.072 0.000 1.131 117 D CA 1.098 55.158 54.000 0.101 0.000 0.916 117 D CB 0.276 41.161 40.800 0.142 0.000 1.022 117 D HN 1.000 nan 8.370 nan 0.000 0.515 118 G N 3.280 112.103 108.800 0.037 0.000 2.777 118 G HA2 -0.073 3.887 3.960 0.000 0.000 0.686 118 G HA3 -0.073 3.887 3.960 0.000 0.000 0.686 118 G C -0.257 174.656 174.900 0.023 0.000 1.177 118 G CA -0.420 44.690 45.100 0.016 0.000 0.775 118 G HN 0.732 nan 8.290 nan 0.000 0.613 119 Q N 0.472 120.278 119.800 0.010 0.000 2.263 119 Q HA 0.438 4.778 4.340 0.000 0.000 0.289 119 Q C 0.350 176.356 176.000 0.011 0.000 1.061 119 Q CA 1.079 56.887 55.803 0.008 0.000 0.927 119 Q CB 0.607 29.346 28.738 0.001 0.000 1.154 119 Q HN 0.659 nan 8.270 nan 0.000 0.378 120 Q N 2.474 122.278 119.800 0.007 0.000 2.366 120 Q HA 0.115 4.455 4.340 0.000 0.000 0.356 120 Q C -0.131 175.860 176.000 -0.016 0.000 0.866 120 Q CA 0.273 56.078 55.803 0.004 0.000 1.109 120 Q CB 0.810 29.557 28.738 0.015 0.000 1.361 120 Q HN 0.975 nan 8.270 nan 0.000 0.404 121 T N -3.126 111.422 114.554 -0.011 0.000 3.155 121 T HA -0.022 4.328 4.350 0.000 0.000 0.264 121 T C 1.082 175.776 174.700 -0.011 0.000 1.160 121 T CA 0.677 62.769 62.100 -0.014 0.000 1.075 121 T CB 0.007 68.871 68.868 -0.008 0.000 0.921 121 T HN 0.225 nan 8.240 nan 0.000 0.533 122 N N 0.812 119.507 118.700 -0.008 0.000 2.280 122 N HA 0.042 4.782 4.740 0.000 0.000 0.192 122 N C -0.314 175.196 175.510 -0.000 0.000 1.109 122 N CA 0.077 53.126 53.050 -0.001 0.000 0.855 122 N CB 0.251 38.740 38.487 0.004 0.000 0.974 122 N HN 0.352 nan 8.380 nan 0.000 0.482 123 T N 3.596 118.139 114.554 -0.020 0.000 2.822 123 T HA 0.038 4.388 4.350 0.000 0.000 0.288 123 T C -2.431 172.281 174.700 0.020 0.000 0.991 123 T CA -0.478 61.602 62.100 -0.033 0.000 1.176 123 T CB 0.811 69.588 68.868 -0.151 0.000 0.951 123 T HN 0.120 nan 8.240 nan 0.000 0.526 124 P HA 0.185 nan 4.420 nan 0.000 0.268 124 P C -2.354 175.047 177.300 0.169 0.000 1.204 124 P CA -1.285 61.878 63.100 0.105 0.000 0.768 124 P CB -0.214 31.549 31.700 0.106 0.000 0.842 125 P HA 0.310 nan 4.420 nan 0.000 0.267 125 P C 0.310 177.700 177.300 0.150 0.000 1.200 125 P CA 0.699 63.874 63.100 0.126 0.000 0.772 125 P CB 0.426 32.165 31.700 0.064 0.000 0.855 126 G N 1.363 110.270 108.800 0.178 0.000 2.343 126 G HA2 0.083 4.043 3.960 0.000 0.000 0.289 126 G HA3 0.083 4.043 3.960 0.000 0.000 0.289 126 G C -1.832 173.102 174.900 0.058 0.000 1.295 126 G CA -0.736 44.389 45.100 0.042 0.000 0.869 126 G HN 0.416 nan 8.290 nan 0.000 0.522 127 N N 0.337 118.960 118.700 -0.129 0.000 2.444 127 N HA 0.502 5.242 4.740 0.000 0.000 0.262 127 N C -1.419 173.958 175.510 -0.222 0.000 0.974 127 N CA -0.046 52.967 53.050 -0.061 0.000 0.933 127 N CB 1.455 39.910 38.487 -0.054 0.000 1.137 127 N HN 0.406 nan 8.380 nan 0.000 0.498 128 Y N 0.363 120.660 120.300 -0.005 0.000 2.387 128 Y HA 0.405 4.955 4.550 0.000 0.000 0.336 128 Y C 0.720 176.620 175.900 -0.001 0.000 1.067 128 Y CA -0.437 57.663 58.100 -0.000 0.000 1.114 128 Y CB 1.899 40.359 38.460 -0.000 0.000 1.208 128 Y HN 0.228 nan 8.280 nan 0.000 0.458 129 T N 3.963 118.589 114.554 0.120 0.000 2.909 129 T HA 0.545 4.896 4.350 0.000 0.000 0.299 129 T C -1.819 172.918 174.700 0.062 0.000 1.073 129 T CA -0.664 61.476 62.100 0.066 0.000 0.999 129 T CB 1.715 70.598 68.868 0.025 0.000 1.098 129 T HN 0.401 nan 8.240 nan 0.000 0.477 130 L N 2.415 123.653 121.223 0.026 0.000 2.446 130 L HA 0.624 4.964 4.340 0.000 0.000 0.268 130 L C -0.787 176.072 176.870 -0.019 0.000 0.975 130 L CA -0.019 54.821 54.840 -0.001 0.000 0.848 130 L CB 1.630 43.670 42.059 -0.032 0.000 1.225 130 L HN 0.662 nan 8.230 nan 0.000 0.410 131 T N 6.215 120.765 114.554 -0.007 0.000 2.767 131 T HA 0.675 5.025 4.350 0.000 0.000 0.284 131 T C -0.373 174.320 174.700 -0.012 0.000 0.973 131 T CA -0.225 61.874 62.100 -0.002 0.000 0.996 131 T CB 0.903 69.782 68.868 0.019 0.000 0.927 131 T HN 0.456 nan 8.240 nan 0.000 0.456 132 L N 2.887 124.098 121.223 -0.020 0.000 2.381 132 L HA 0.517 4.857 4.340 0.000 0.000 0.274 132 L C 0.119 177.006 176.870 0.029 0.000 0.988 132 L CA -0.791 54.033 54.840 -0.027 0.000 0.824 132 L CB 2.124 44.138 42.059 -0.075 0.000 1.263 132 L HN 0.573 nan 8.230 nan 0.000 0.410 133 T N 1.261 115.848 114.554 0.055 0.000 2.824 133 T HA 0.498 4.848 4.350 0.000 0.000 0.280 133 T C 0.358 175.206 174.700 0.247 0.000 0.995 133 T CA -0.524 61.662 62.100 0.143 0.000 1.009 133 T CB 1.742 70.719 68.868 0.181 0.000 0.955 133 T HN 0.696 nan 8.240 nan 0.000 0.452 134 G N 0.597 109.549 108.800 0.253 0.000 2.444 134 G HA2 0.622 4.582 3.960 0.000 0.000 0.268 134 G HA3 0.622 4.582 3.960 0.000 0.000 0.268 134 G C 0.130 175.241 174.900 0.352 0.000 1.203 134 G CA -0.004 45.279 45.100 0.305 0.000 0.835 134 G HN 1.023 nan 8.290 nan 0.000 0.543 135 G N -0.282 108.738 108.800 0.367 0.000 2.364 135 G HA2 0.599 4.559 3.960 0.000 0.000 0.286 135 G HA3 0.599 4.559 3.960 0.000 0.000 0.286 135 G C -1.520 173.490 174.900 0.183 0.000 1.241 135 G CA -0.191 44.925 45.100 0.026 0.000 0.887 135 G HN 1.344 nan 8.290 nan 0.000 0.484 136 Y N -2.786 117.475 120.300 -0.066 0.000 2.609 136 Y HA 0.822 5.372 4.550 0.000 0.000 0.342 136 Y C -1.246 174.737 175.900 0.138 0.000 1.058 136 Y CA -2.010 56.143 58.100 0.087 0.000 1.055 136 Y CB 1.698 40.167 38.460 0.015 0.000 1.292 136 Y HN 0.720 nan 8.280 nan 0.000 0.476 137 W N 1.856 123.268 121.300 0.186 0.000 2.627 137 W HA 0.829 5.488 4.660 -0.001 0.000 0.339 137 W C -0.863 175.633 176.519 -0.038 0.000 1.058 137 W CA -0.695 56.645 57.345 -0.009 0.000 1.223 137 W CB 2.006 31.290 29.460 -0.293 0.000 1.389 137 W HN 0.933 nan 8.180 nan 0.000 0.541 138 A N 0.000 122.338 122.820 -0.803 0.000 2.254 138 A HA 0.000 4.320 4.320 0.000 0.000 0.244 138 A CA 0.000 51.642 52.037 -0.658 0.000 0.836 138 A CB 0.000 18.739 19.000 -0.435 0.000 0.831 138 A HN 0.000 nan 8.150 nan 0.000 0.486