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 1usq_1_D 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 0.000 174.385 174.900 -0.859 0.000 0.946 0 G CA 0.000 44.853 45.100 -0.412 0.000 0.502 1 S N -0.462 114.359 115.700 -1.466 0.000 2.536 1 S HA 0.714 5.184 4.470 0.000 0.000 0.271 1 S C -1.308 172.846 174.600 -0.743 0.000 1.134 1 S CA -0.867 56.811 58.200 -0.870 0.000 0.897 1 S CB 2.236 65.187 63.200 -0.416 0.000 1.094 1 S HN 0.698 nan 8.310 nan 0.000 0.473 2 F N 2.017 121.751 119.950 -0.360 0.000 2.404 2 F HA 0.609 5.136 4.527 0.000 0.000 0.345 2 F C -0.149 175.509 175.800 -0.237 0.000 1.110 2 F CA 0.101 58.017 58.000 -0.141 0.000 1.130 2 F CB 1.281 40.333 39.000 0.088 0.000 1.129 2 F HN 0.642 nan 8.300 nan 0.000 0.500 3 T N 7.825 121.679 114.554 -1.166 0.000 2.772 3 T HA 0.318 4.668 4.350 0.000 0.000 0.288 3 T C -2.672 171.211 174.700 -1.361 0.000 0.994 3 T CA -1.411 60.038 62.100 -1.086 0.000 0.951 3 T CB 1.217 69.329 68.868 -1.259 0.000 0.933 3 T HN 0.310 nan 8.240 nan 0.000 0.447 4 P HA 0.272 nan 4.420 nan 0.000 0.267 4 P C -0.430 176.712 177.300 -0.262 0.000 1.209 4 P CA -0.057 62.832 63.100 -0.353 0.000 0.763 4 P CB 0.541 32.254 31.700 0.021 0.000 0.816 5 S N 2.368 117.980 115.700 -0.147 0.000 2.769 5 S HA 0.581 5.051 4.470 0.000 0.000 0.150 5 S C -0.518 174.124 174.600 0.071 0.000 1.034 5 S CA 0.130 58.317 58.200 -0.022 0.000 1.096 5 S CB -0.734 62.477 63.200 0.018 0.000 1.567 5 S HN 0.737 nan 8.310 nan 0.000 0.435 6 G N 1.534 110.385 108.800 0.085 0.000 2.327 6 G HA2 0.440 4.400 3.960 0.000 0.000 0.291 6 G HA3 0.440 4.400 3.960 0.000 0.000 0.291 6 G C -0.516 174.446 174.900 0.103 0.000 1.290 6 G CA 0.170 45.336 45.100 0.110 0.000 0.857 6 G HN 0.999 nan 8.290 nan 0.000 0.520 7 T N -2.481 112.134 114.554 0.102 0.000 2.910 7 T HA 0.765 5.115 4.350 0.000 0.000 0.279 7 T C -0.109 174.646 174.700 0.092 0.000 0.989 7 T CA -0.197 61.954 62.100 0.084 0.000 0.968 7 T CB 1.795 70.702 68.868 0.064 0.000 1.135 7 T HN 0.710 nan 8.240 nan 0.000 0.562 8 T N 0.570 115.166 114.554 0.071 0.000 2.797 8 T HA 0.661 5.012 4.350 0.000 0.000 0.279 8 T C 0.170 174.896 174.700 0.043 0.000 0.991 8 T CA -0.669 61.469 62.100 0.063 0.000 0.979 8 T CB 1.162 70.064 68.868 0.056 0.000 0.943 8 T HN 0.986 nan 8.240 nan 0.000 0.444 9 G N 1.584 110.405 108.800 0.035 0.000 2.372 9 G HA2 0.555 4.515 3.960 0.000 0.000 0.323 9 G HA3 0.555 4.515 3.960 0.000 0.000 0.323 9 G C -0.600 174.301 174.900 0.001 0.000 1.152 9 G CA -0.523 44.586 45.100 0.014 0.000 0.906 9 G HN 0.613 nan 8.290 nan 0.000 0.460 10 T N 1.703 116.256 114.554 -0.003 0.000 2.791 10 T HA 0.433 4.783 4.350 0.000 0.000 0.288 10 T C 0.027 174.718 174.700 -0.015 0.000 0.999 10 T CA -0.245 61.852 62.100 -0.005 0.000 0.952 10 T CB 1.362 70.233 68.868 0.004 0.000 0.938 10 T HN 0.361 nan 8.240 nan 0.000 0.444 11 T N 5.327 119.867 114.554 -0.024 0.000 2.743 11 T HA 0.374 4.724 4.350 0.000 0.000 0.293 11 T C 0.023 174.720 174.700 -0.005 0.000 0.945 11 T CA -0.568 61.513 62.100 -0.031 0.000 1.030 11 T CB 0.429 69.260 68.868 -0.062 0.000 0.912 11 T HN 0.382 nan 8.240 nan 0.000 0.483 12 K N 2.623 123.023 120.400 0.000 0.000 2.316 12 K HA 0.733 5.053 4.320 0.000 0.000 0.251 12 K C -1.303 175.315 176.600 0.030 0.000 0.934 12 K CA -1.037 55.264 56.287 0.024 0.000 0.802 12 K CB 2.321 34.831 32.500 0.017 0.000 1.171 12 K HN 0.289 nan 8.250 nan 0.000 0.426 13 L N 0.759 122.024 121.223 0.070 0.000 2.505 13 L HA 0.349 4.689 4.340 0.000 0.000 0.266 13 L C -1.330 175.619 176.870 0.131 0.000 0.954 13 L CA 0.026 54.908 54.840 0.070 0.000 0.852 13 L CB 2.469 44.551 42.059 0.038 0.000 1.282 13 L HN 0.533 nan 8.230 nan 0.000 0.403 14 T N 4.372 118.981 114.554 0.090 0.000 2.733 14 T HA 0.551 4.902 4.350 0.000 0.000 0.294 14 T C -0.408 174.351 174.700 0.099 0.000 0.956 14 T CA -0.242 61.925 62.100 0.111 0.000 0.987 14 T CB 1.045 69.950 68.868 0.061 0.000 0.920 14 T HN 0.374 nan 8.240 nan 0.000 0.470 15 V N 4.907 124.915 119.914 0.158 0.000 2.439 15 V HA 0.646 4.766 4.120 0.000 0.000 0.282 15 V C 0.777 176.921 176.094 0.083 0.000 1.039 15 V CA -0.518 61.833 62.300 0.084 0.000 0.913 15 V CB 1.439 33.291 31.823 0.050 0.000 0.983 15 V HN 1.095 nan 8.190 nan 0.000 0.460 16 T N 1.490 116.070 114.554 0.043 0.000 2.831 16 T HA 0.618 4.968 4.350 0.000 0.000 0.287 16 T C -0.327 174.387 174.700 0.023 0.000 1.070 16 T CA -0.887 61.235 62.100 0.036 0.000 1.010 16 T CB 2.034 70.917 68.868 0.026 0.000 1.264 16 T HN 0.552 nan 8.240 nan 0.000 0.532 17 E N 0.202 120.414 120.200 0.020 0.000 2.849 17 E HA 0.254 4.604 4.350 0.000 0.000 0.257 17 E C 1.091 177.697 176.600 0.010 0.000 1.306 17 E CA -0.949 55.459 56.400 0.014 0.000 1.058 17 E CB 0.725 30.433 29.700 0.013 0.000 1.249 17 E HN 0.644 nan 8.360 nan 0.000 0.638 18 K N 0.414 120.818 120.400 0.007 0.000 2.026 18 K HA -0.118 4.202 4.320 0.000 0.000 0.208 18 K C 0.868 177.472 176.600 0.006 0.000 1.048 18 K CA 0.776 57.066 56.287 0.005 0.000 0.929 18 K CB -0.184 32.319 32.500 0.004 0.000 0.713 18 K HN 0.463 nan 8.250 nan 0.000 0.439 19 C N 3.111 122.414 119.300 0.006 0.000 2.520 19 C HA 0.213 4.673 4.460 0.000 0.000 0.369 19 C C -0.187 174.807 174.990 0.007 0.000 1.244 19 C CA -0.493 58.529 59.018 0.006 0.000 1.677 19 C CB -0.934 26.809 27.740 0.005 0.000 2.324 19 C HN 0.427 nan 8.230 nan 0.000 0.557 20 Q N 4.972 124.776 119.800 0.007 0.000 2.325 20 Q HA 0.619 4.960 4.340 0.000 0.000 0.270 20 Q C -1.677 174.328 176.000 0.007 0.000 1.020 20 Q CA -0.526 55.282 55.803 0.009 0.000 0.785 20 Q CB 1.761 30.504 28.738 0.008 0.000 1.259 20 Q HN 0.660 nan 8.270 nan 0.000 0.452 21 V N 5.240 125.158 119.914 0.008 0.000 2.284 21 V HA 0.408 4.528 4.120 0.000 0.000 0.274 21 V C -0.320 175.777 176.094 0.006 0.000 1.023 21 V CA -0.644 61.660 62.300 0.006 0.000 0.808 21 V CB 1.003 32.830 31.823 0.005 0.000 1.035 21 V HN 0.747 nan 8.190 nan 0.000 0.445 22 R N 3.252 123.755 120.500 0.006 0.000 2.248 22 R HA 0.550 4.890 4.340 0.000 0.000 0.328 22 R C -0.804 175.498 176.300 0.004 0.000 1.067 22 R CA -0.277 55.827 56.100 0.005 0.000 0.924 22 R CB 1.314 31.617 30.300 0.005 0.000 1.013 22 R HN 0.501 nan 8.270 nan 0.000 0.454 23 V N 3.188 123.104 119.914 0.004 0.000 2.459 23 V HA 0.604 4.724 4.120 0.000 0.000 0.295 23 V C 0.891 176.987 176.094 0.002 0.000 1.029 23 V CA -0.129 62.173 62.300 0.003 0.000 0.874 23 V CB 1.210 33.034 31.823 0.002 0.000 0.985 23 V HN 1.083 nan 8.190 nan 0.000 0.438 24 G N 4.732 113.533 108.800 0.002 0.000 2.598 24 G HA2 -0.174 3.786 3.960 0.000 0.000 0.244 24 G HA3 -0.174 3.786 3.960 0.000 0.000 0.244 24 G C -0.511 174.390 174.900 0.001 0.000 1.302 24 G CA -0.205 44.896 45.100 0.001 0.000 0.903 24 G HN 0.714 nan 8.290 nan 0.000 0.575 25 D N -0.171 120.229 120.400 0.001 0.000 2.419 25 D HA 0.347 4.987 4.640 0.000 0.000 0.236 25 D C 1.029 177.330 176.300 0.001 0.000 1.165 25 D CA -0.171 53.829 54.000 0.001 0.000 0.882 25 D CB 0.639 41.439 40.800 0.000 0.000 1.201 25 D HN 0.691 nan 8.370 nan 0.000 0.443 26 L N 1.934 123.157 121.223 0.000 0.000 2.540 26 L HA 0.151 4.491 4.340 0.000 0.000 0.276 26 L C 0.401 177.272 176.870 0.000 0.000 1.212 26 L CA 0.852 55.693 54.840 0.000 0.000 0.893 26 L CB -0.048 42.010 42.059 -0.001 0.000 1.138 26 L HN 0.586 nan 8.230 nan 0.000 0.491 27 T N 1.338 115.893 114.554 0.002 0.000 2.841 27 T HA 0.549 4.899 4.350 0.000 0.000 0.296 27 T C -0.523 174.178 174.700 0.002 0.000 1.166 27 T CA -0.951 61.150 62.100 0.002 0.000 1.007 27 T CB 0.950 69.822 68.868 0.006 0.000 1.253 27 T HN 0.323 nan 8.240 nan 0.000 0.511 28 V N 1.536 121.451 119.914 0.001 0.000 2.446 28 V HA 0.568 4.689 4.120 0.000 0.000 0.276 28 V C 0.576 176.675 176.094 0.008 0.000 1.030 28 V CA 0.105 62.404 62.300 -0.001 0.000 1.033 28 V CB -0.402 31.416 31.823 -0.009 0.000 0.993 28 V HN 1.241 nan 8.190 nan 0.000 0.477 29 A N 6.160 128.984 122.820 0.006 0.000 2.449 29 A HA 0.885 5.205 4.320 0.000 0.000 0.302 29 A C -0.623 176.964 177.584 0.005 0.000 1.048 29 A CA -0.879 51.165 52.037 0.012 0.000 0.708 29 A CB 1.754 20.763 19.000 0.014 0.000 1.274 29 A HN 0.720 nan 8.150 nan 0.000 0.410 30 K N 0.682 121.084 120.400 0.005 0.000 2.502 30 K HA 0.577 4.897 4.320 0.000 0.000 0.257 30 K C -0.397 176.202 176.600 -0.002 0.000 0.938 30 K CA -0.602 55.683 56.287 -0.004 0.000 0.819 30 K CB 2.302 34.792 32.500 -0.016 0.000 1.333 30 K HN 0.892 nan 8.250 nan 0.000 0.434 31 T N -1.201 113.352 114.554 -0.002 0.000 2.860 31 T HA 0.104 4.454 4.350 0.000 0.000 0.299 31 T C 1.203 175.897 174.700 -0.010 0.000 1.045 31 T CA -0.484 61.615 62.100 -0.001 0.000 1.071 31 T CB 0.781 69.650 68.868 0.000 0.000 0.985 31 T HN 0.734 nan 8.240 nan 0.000 0.537 32 R N 1.276 121.770 120.500 -0.010 0.000 2.152 32 R HA 0.015 4.355 4.340 0.000 0.000 0.232 32 R C 2.331 178.620 176.300 -0.018 0.000 1.117 32 R CA 1.233 57.320 56.100 -0.022 0.000 0.981 32 R CB -1.150 29.141 30.300 -0.015 0.000 0.870 32 R HN 0.742 nan 8.270 nan 0.000 0.451 33 G N 1.158 109.953 108.800 -0.009 0.000 2.509 33 G HA2 -0.223 3.737 3.960 0.000 0.000 0.218 33 G HA3 -0.223 3.737 3.960 0.000 0.000 0.218 33 G C 1.205 176.101 174.900 -0.007 0.000 1.124 33 G CA 0.107 45.204 45.100 -0.006 0.000 0.776 33 G HN 0.405 nan 8.290 nan 0.000 0.547 34 Q N -0.559 119.236 119.800 -0.009 0.000 2.403 34 Q HA 0.256 4.596 4.340 0.000 0.000 0.203 34 Q C 0.762 176.756 176.000 -0.009 0.000 0.932 34 Q CA -0.123 55.676 55.803 -0.007 0.000 0.945 34 Q CB 0.201 28.935 28.738 -0.007 0.000 1.045 34 Q HN 0.394 nan 8.270 nan 0.000 0.511 35 L N 2.482 123.695 121.223 -0.017 0.000 2.583 35 L HA 0.145 4.486 4.340 0.000 0.000 0.239 35 L C 0.438 177.305 176.870 -0.005 0.000 1.347 35 L CA -0.410 54.418 54.840 -0.021 0.000 1.246 35 L CB -0.774 41.257 42.059 -0.048 0.000 1.496 35 L HN 0.097 nan 8.230 nan 0.000 0.413 36 T N -4.286 110.270 114.554 0.004 0.000 2.847 36 T HA 0.195 4.545 4.350 0.000 0.000 0.279 36 T C -0.021 174.689 174.700 0.017 0.000 0.984 36 T CA -0.904 61.200 62.100 0.008 0.000 0.988 36 T CB 1.762 70.634 68.868 0.006 0.000 1.040 36 T HN 0.150 nan 8.240 nan 0.000 0.528 37 D N 0.370 120.778 120.400 0.014 0.000 2.493 37 D HA 0.342 4.982 4.640 0.000 0.000 0.240 37 D C 1.196 177.506 176.300 0.018 0.000 1.142 37 D CA 1.301 55.312 54.000 0.017 0.000 0.872 37 D CB -0.092 40.711 40.800 0.005 0.000 1.173 37 D HN 1.106 nan 8.370 nan 0.000 0.467 38 A N 2.326 125.167 122.820 0.034 0.000 3.383 38 A HA -0.144 4.177 4.320 0.000 0.000 0.264 38 A C 0.940 178.590 177.584 0.109 0.000 1.154 38 A CA 0.905 52.959 52.037 0.029 0.000 1.179 38 A CB -2.326 16.641 19.000 -0.055 0.000 1.133 38 A HN 1.301 nan 8.150 nan 0.000 0.933 39 A N 0.700 123.578 122.820 0.097 0.000 2.548 39 A HA 0.498 4.818 4.320 0.000 0.000 0.247 39 A C -1.470 176.207 177.584 0.155 0.000 1.067 39 A CA -0.018 52.078 52.037 0.098 0.000 0.757 39 A CB -0.230 18.797 19.000 0.045 0.000 0.996 39 A HN 0.519 nan 8.150 nan 0.000 0.504 40 P HA 0.215 nan 4.420 nan 0.000 0.276 40 P C 0.346 177.604 177.300 -0.069 0.000 1.235 40 P CA 0.003 63.129 63.100 0.043 0.000 0.772 40 P CB 0.896 32.636 31.700 0.066 0.000 0.871 41 I N 1.341 121.810 120.570 -0.168 0.000 2.556 41 I HA 0.261 4.431 4.170 0.000 0.000 0.251 41 I C 1.286 177.321 176.117 -0.136 0.000 1.105 41 I CA 0.946 62.170 61.300 -0.126 0.000 1.436 41 I CB -0.053 37.875 38.000 -0.120 0.000 1.139 41 I HN 0.510 nan 8.210 nan 0.000 0.438 42 G N 0.587 109.262 108.800 -0.207 0.000 2.338 42 G HA2 0.335 4.295 3.960 0.000 0.000 0.295 42 G HA3 0.335 4.295 3.960 0.000 0.000 0.295 42 G C -3.161 171.613 174.900 -0.210 0.000 1.461 42 G CA -0.600 44.400 45.100 -0.166 0.000 0.817 42 G HN -0.245 nan 8.290 nan 0.000 0.556 43 P HA 0.630 nan 4.420 nan 0.000 0.285 43 P C -0.869 176.367 177.300 -0.107 0.000 1.269 43 P CA -0.634 62.385 63.100 -0.135 0.000 0.844 43 P CB 2.316 33.966 31.700 -0.084 0.000 1.094 44 V N 1.556 121.412 119.914 -0.097 0.000 2.443 44 V HA 0.257 4.377 4.120 0.000 0.000 0.293 44 V C 0.661 176.738 176.094 -0.028 0.000 1.021 44 V CA -0.533 61.728 62.300 -0.065 0.000 0.848 44 V CB 1.350 33.121 31.823 -0.085 0.000 0.998 44 V HN 0.727 nan 8.190 nan 0.000 0.424 45 T N 2.480 117.022 114.554 -0.020 0.000 2.913 45 T HA 0.669 5.019 4.350 0.000 0.000 0.297 45 T C -0.400 174.314 174.700 0.023 0.000 1.029 45 T CA -0.481 61.608 62.100 -0.018 0.000 1.104 45 T CB 1.536 70.388 68.868 -0.028 0.000 0.964 45 T HN 0.365 nan 8.240 nan 0.000 0.532 46 V N 3.213 123.136 119.914 0.015 0.000 2.686 46 V HA 0.477 4.597 4.120 0.000 0.000 0.306 46 V C -0.901 175.198 176.094 0.009 0.000 1.065 46 V CA -0.833 61.529 62.300 0.102 0.000 0.894 46 V CB 1.956 33.988 31.823 0.348 0.000 1.004 46 V HN 0.910 nan 8.190 nan 0.000 0.424 47 Q N 3.059 122.895 119.800 0.060 0.000 2.337 47 Q HA 0.639 4.979 4.340 0.000 0.000 0.260 47 Q C -0.471 175.582 176.000 0.088 0.000 0.982 47 Q CA -0.181 55.637 55.803 0.025 0.000 0.734 47 Q CB 2.419 31.155 28.738 -0.002 0.000 1.272 47 Q HN 0.920 nan 8.270 nan 0.000 0.461 48 A N 2.963 125.856 122.820 0.121 0.000 2.303 48 A HA 0.845 5.165 4.320 0.000 0.000 0.317 48 A C -0.722 176.915 177.584 0.088 0.000 1.149 48 A CA -0.301 51.821 52.037 0.142 0.000 0.822 48 A CB 0.642 19.769 19.000 0.213 0.000 1.131 48 A HN 0.552 nan 8.150 nan 0.000 0.493 49 L N 0.610 121.878 121.223 0.074 0.000 2.455 49 L HA 0.658 4.998 4.340 0.000 0.000 0.264 49 L C 0.872 177.762 176.870 0.033 0.000 0.968 49 L CA 0.647 55.514 54.840 0.045 0.000 0.827 49 L CB 2.073 44.153 42.059 0.035 0.000 1.317 49 L HN 1.380 nan 8.230 nan 0.000 0.407 50 G N 1.256 110.065 108.800 0.015 0.000 2.147 50 G HA2 -0.246 3.714 3.960 0.000 0.000 0.244 50 G HA3 -0.246 3.714 3.960 0.000 0.000 0.244 50 G C 0.283 175.161 174.900 -0.036 0.000 1.005 50 G CA 0.228 45.322 45.100 -0.009 0.000 0.713 50 G HN 0.666 nan 8.290 nan 0.000 0.515 51 C N 1.594 120.883 119.300 -0.017 0.000 2.469 51 C HA 0.300 4.760 4.460 0.000 0.000 0.298 51 C C 1.933 176.903 174.990 -0.033 0.000 1.436 51 C CA -0.324 58.669 59.018 -0.043 0.000 1.783 51 C CB -0.793 26.956 27.740 0.016 0.000 2.726 51 C HN 0.700 nan 8.230 nan 0.000 0.541 52 D N 1.544 121.924 120.400 -0.033 0.000 2.218 52 D HA -0.117 4.523 4.640 0.000 0.000 0.204 52 D C 1.373 177.649 176.300 -0.040 0.000 0.976 52 D CA 1.404 55.390 54.000 -0.023 0.000 0.853 52 D CB 0.202 40.991 40.800 -0.019 0.000 0.939 52 D HN 0.520 nan 8.370 nan 0.000 0.481 53 A N -0.176 122.601 122.820 -0.072 0.000 2.564 53 A HA 0.276 4.596 4.320 0.000 0.000 0.279 53 A C 0.414 177.929 177.584 -0.114 0.000 1.232 53 A CA -0.523 51.465 52.037 -0.081 0.000 0.950 53 A CB 0.466 19.416 19.000 -0.083 0.000 1.138 53 A HN -0.079 nan 8.150 nan 0.000 0.526 54 R N -0.183 120.242 120.500 -0.125 0.000 2.837 54 R HA 0.454 4.794 4.340 0.000 0.000 0.271 54 R C -1.086 175.194 176.300 -0.034 0.000 0.993 54 R CA -0.533 55.483 56.100 -0.140 0.000 0.931 54 R CB 0.792 30.866 30.300 -0.377 0.000 1.206 54 R HN 0.379 nan 8.270 nan 0.000 0.474 55 Q N 0.947 120.774 119.800 0.044 0.000 2.349 55 Q HA 0.285 4.625 4.340 0.000 0.000 0.254 55 Q C -0.201 175.876 176.000 0.128 0.000 0.980 55 Q CA -0.512 55.323 55.803 0.054 0.000 0.924 55 Q CB 1.755 30.557 28.738 0.107 0.000 1.209 55 Q HN 0.213 nan 8.270 nan 0.000 0.445 56 V N 2.308 122.254 119.914 0.053 0.000 2.694 56 V HA 0.260 4.380 4.120 0.000 0.000 0.306 56 V C 0.162 176.383 176.094 0.212 0.000 1.054 56 V CA 0.508 62.909 62.300 0.167 0.000 1.161 56 V CB 0.697 32.642 31.823 0.203 0.000 0.916 56 V HN 0.866 nan 8.190 nan 0.000 0.490 57 A N 6.251 129.324 122.820 0.422 0.000 2.572 57 A HA 0.853 5.173 4.320 0.000 0.000 0.295 57 A C -1.611 176.341 177.584 0.614 0.000 1.072 57 A CA -0.641 51.737 52.037 0.568 0.000 0.691 57 A CB 1.627 21.041 19.000 0.690 0.000 1.291 57 A HN 0.555 nan 8.150 nan 0.000 0.404 58 L N 1.121 122.632 121.223 0.480 0.000 2.362 58 L HA 0.601 4.941 4.340 0.000 0.000 0.275 58 L C -0.153 176.697 176.870 -0.034 0.000 0.998 58 L CA -0.419 54.572 54.840 0.252 0.000 0.820 58 L CB 1.432 43.608 42.059 0.194 0.000 1.270 58 L HN 0.935 nan 8.230 nan 0.000 0.415 59 K N 1.952 122.163 120.400 -0.315 0.000 2.244 59 K HA 0.763 5.083 4.320 0.000 0.000 0.260 59 K C -0.459 176.029 176.600 -0.185 0.000 0.951 59 K CA -0.376 55.605 56.287 -0.509 0.000 0.826 59 K CB 1.946 33.736 32.500 -1.184 0.000 1.108 59 K HN 0.761 nan 8.250 nan 0.000 0.433 60 A N 3.671 126.448 122.820 -0.072 0.000 2.316 60 A HA 0.244 4.564 4.320 0.000 0.000 0.284 60 A C -0.648 177.052 177.584 0.193 0.000 1.115 60 A CA -0.541 51.550 52.037 0.090 0.000 0.812 60 A CB 0.325 19.500 19.000 0.292 0.000 1.064 60 A HN 0.867 nan 8.150 nan 0.000 0.489 61 D N 0.957 121.450 120.400 0.154 0.000 2.419 61 D HA 0.131 4.771 4.640 0.000 0.000 0.236 61 D C 1.464 177.891 176.300 0.212 0.000 1.165 61 D CA 0.928 55.017 54.000 0.149 0.000 0.882 61 D CB 0.611 41.456 40.800 0.076 0.000 1.201 61 D HN 0.553 nan 8.370 nan 0.000 0.443 62 T N 0.428 115.054 114.554 0.121 0.000 2.778 62 T HA -0.169 4.181 4.350 0.000 0.000 0.269 62 T C 0.900 175.416 174.700 -0.308 0.000 1.050 62 T CA 1.061 63.085 62.100 -0.127 0.000 1.137 62 T CB -0.068 68.755 68.868 -0.076 0.000 0.860 62 T HN 0.381 nan 8.240 nan 0.000 0.468 63 D N 1.007 121.345 120.400 -0.103 0.000 2.363 63 D HA 0.031 4.671 4.640 0.000 0.000 0.226 63 D C 1.303 177.595 176.300 -0.013 0.000 1.020 63 D CA 0.374 54.351 54.000 -0.040 0.000 0.892 63 D CB -0.125 40.685 40.800 0.016 0.000 0.900 63 D HN 0.321 nan 8.370 nan 0.000 0.531 64 N N -0.035 118.562 118.700 -0.171 0.000 2.187 64 N HA 0.086 4.826 4.740 0.000 0.000 0.212 64 N C -0.281 174.710 175.510 -0.865 0.000 1.152 64 N CA -0.070 52.741 53.050 -0.397 0.000 0.872 64 N CB 0.951 39.402 38.487 -0.060 0.000 1.025 64 N HN 0.184 nan 8.380 nan 0.000 0.514 65 F N -0.721 118.755 119.950 -0.791 0.000 2.668 65 F HA 0.705 5.232 4.527 0.000 0.000 0.309 65 F C -1.094 174.613 175.800 -0.155 0.000 1.117 65 F CA -0.964 56.626 58.000 -0.684 0.000 0.951 65 F CB 1.669 40.362 39.000 -0.511 0.000 1.323 65 F HN -0.263 nan 8.300 nan 0.000 0.451 66 E N 1.671 121.971 120.200 0.167 0.000 2.552 66 E HA 0.159 4.509 4.350 0.000 0.000 0.297 66 E C -1.486 175.242 176.600 0.214 0.000 1.038 66 E CA -0.520 55.999 56.400 0.199 0.000 0.856 66 E CB 1.293 31.157 29.700 0.272 0.000 1.222 66 E HN 0.928 nan 8.360 nan 0.000 0.422 67 Q N 2.673 122.559 119.800 0.145 0.000 2.460 67 Q HA -0.252 4.088 4.340 0.000 0.000 0.311 67 Q C 0.344 176.381 176.000 0.061 0.000 1.396 67 Q CA 1.609 57.470 55.803 0.097 0.000 0.838 67 Q CB -1.933 26.861 28.738 0.094 0.000 1.140 67 Q HN 1.291 nan 8.270 nan 0.000 0.415 68 G N 0.282 109.092 108.800 0.018 0.000 2.200 68 G HA2 -0.346 3.614 3.960 0.000 0.000 0.268 68 G HA3 -0.346 3.614 3.960 0.000 0.000 0.268 68 G C -0.017 174.809 174.900 -0.124 0.000 0.986 68 G CA 1.125 46.181 45.100 -0.073 0.000 0.677 68 G HN 0.487 nan 8.290 nan 0.000 0.532 69 K N -0.718 119.652 120.400 -0.050 0.000 2.207 69 K HA 0.663 4.983 4.320 0.000 0.000 0.255 69 K C -0.551 176.013 176.600 -0.060 0.000 0.941 69 K CA -0.754 55.574 56.287 0.068 0.000 0.825 69 K CB 1.234 33.926 32.500 0.320 0.000 1.119 69 K HN 0.068 nan 8.250 nan 0.000 0.430 70 F N 2.478 122.516 119.950 0.146 0.000 2.432 70 F HA 0.549 5.076 4.527 0.000 0.000 0.329 70 F C -0.148 175.662 175.800 0.016 0.000 1.076 70 F CA -0.627 57.319 58.000 -0.089 0.000 1.018 70 F CB 1.003 39.940 39.000 -0.104 0.000 1.201 70 F HN 0.402 nan 8.300 nan 0.000 0.489 71 F N 0.105 120.187 119.950 0.220 0.000 2.665 71 F HA 0.610 5.137 4.527 0.000 0.000 0.308 71 F C -1.844 173.974 175.800 0.030 0.000 1.112 71 F CA -1.532 56.478 58.000 0.016 0.000 0.972 71 F CB 0.252 39.067 39.000 -0.308 0.000 1.295 71 F HN 0.105 nan 8.300 nan 0.000 0.440 72 L N 2.864 124.212 121.223 0.208 0.000 2.439 72 L HA 0.486 4.826 4.340 0.000 0.000 0.269 72 L C -0.316 176.759 176.870 0.341 0.000 1.179 72 L CA 0.012 54.974 54.840 0.205 0.000 0.828 72 L CB 0.817 42.979 42.059 0.171 0.000 1.106 72 L HN 0.678 nan 8.230 nan 0.000 0.467 73 I N 0.974 121.714 120.570 0.283 0.000 2.569 73 I HA 0.419 4.589 4.170 0.000 0.000 0.296 73 I C 0.081 176.201 176.117 0.003 0.000 1.028 73 I CA -0.211 61.217 61.300 0.214 0.000 1.082 73 I CB 1.917 40.025 38.000 0.180 0.000 1.264 73 I HN 0.715 nan 8.210 nan 0.000 0.429 74 S N 3.966 119.519 115.700 -0.245 0.000 2.589 74 S HA 0.123 4.593 4.470 0.000 0.000 0.265 74 S C 0.703 175.131 174.600 -0.287 0.000 1.342 74 S CA -0.246 57.580 58.200 -0.622 0.000 1.005 74 S CB 0.518 63.319 63.200 -0.664 0.000 0.909 74 S HN 0.641 nan 8.310 nan 0.000 0.555 75 D N 1.257 121.494 120.400 -0.270 0.000 2.182 75 D HA -0.166 4.474 4.640 0.000 0.000 0.201 75 D C 1.685 177.921 176.300 -0.106 0.000 0.986 75 D CA 1.819 55.733 54.000 -0.144 0.000 0.847 75 D CB -0.581 40.147 40.800 -0.120 0.000 0.942 75 D HN 0.912 nan 8.370 nan 0.000 0.467 76 N N -0.387 118.240 118.700 -0.121 0.000 2.383 76 N HA -0.078 4.663 4.740 0.000 0.000 0.192 76 N C 0.486 175.957 175.510 -0.066 0.000 1.141 76 N CA 0.187 53.189 53.050 -0.081 0.000 0.851 76 N CB -0.004 38.439 38.487 -0.073 0.000 0.976 76 N HN 0.063 nan 8.380 nan 0.000 0.465 77 N N -0.216 118.441 118.700 -0.071 0.000 2.909 77 N HA -0.236 4.504 4.740 0.000 0.000 0.242 77 N C 0.803 176.286 175.510 -0.045 0.000 0.975 77 N CA 0.473 53.498 53.050 -0.041 0.000 0.921 77 N CB -0.625 37.847 38.487 -0.025 0.000 1.112 77 N HN 0.496 nan 8.380 nan 0.000 0.581 78 R N 0.339 120.802 120.500 -0.062 0.000 2.105 78 R HA 0.099 4.439 4.340 0.000 0.000 0.214 78 R C -0.492 175.772 176.300 -0.061 0.000 1.091 78 R CA 0.678 56.744 56.100 -0.057 0.000 1.007 78 R CB 0.269 30.540 30.300 -0.049 0.000 0.912 78 R HN 0.177 nan 8.270 nan 0.000 0.450 79 D N 1.434 121.808 120.400 -0.043 0.000 2.193 79 D HA 0.170 4.810 4.640 0.000 0.000 0.244 79 D C -0.796 175.558 176.300 0.089 0.000 1.064 79 D CA -0.051 53.969 54.000 0.032 0.000 0.845 79 D CB 1.936 42.815 40.800 0.132 0.000 1.148 79 D HN 0.009 nan 8.370 nan 0.000 0.464 80 K N 1.161 121.513 120.400 -0.079 0.000 2.138 80 K HA 0.485 4.805 4.320 0.000 0.000 0.263 80 K C -0.666 175.802 176.600 -0.220 0.000 0.965 80 K CA -0.958 55.163 56.287 -0.277 0.000 0.868 80 K CB 1.890 33.822 32.500 -0.945 0.000 1.083 80 K HN 0.126 nan 8.250 nan 0.000 0.443 81 L N 3.827 124.955 121.223 -0.159 0.000 2.401 81 L HA 0.314 4.654 4.340 0.000 0.000 0.263 81 L C -1.488 175.359 176.870 -0.038 0.000 1.004 81 L CA -0.423 54.324 54.840 -0.156 0.000 0.881 81 L CB 0.204 42.105 42.059 -0.265 0.000 1.219 81 L HN 0.465 nan 8.230 nan 0.000 0.441 82 Y N 3.940 124.307 120.300 0.112 0.000 2.610 82 Y HA 0.412 4.962 4.550 0.000 0.000 0.332 82 Y C 0.767 176.743 175.900 0.127 0.000 1.201 82 Y CA 0.503 58.711 58.100 0.181 0.000 1.465 82 Y CB 0.744 39.280 38.460 0.126 0.000 1.283 82 Y HN 0.499 nan 8.280 nan 0.000 0.563 83 V N 0.361 120.454 119.914 0.300 0.000 3.130 83 V HA 0.612 4.732 4.120 0.000 0.000 0.310 83 V C -0.982 175.210 176.094 0.164 0.000 1.158 83 V CA -1.230 61.173 62.300 0.171 0.000 1.029 83 V CB 2.402 34.265 31.823 0.066 0.000 1.057 83 V HN 0.680 nan 8.190 nan 0.000 0.436 84 N N 1.270 120.037 118.700 0.112 0.000 2.405 84 N HA 0.671 5.411 4.740 0.000 0.000 0.299 84 N C -1.189 174.296 175.510 -0.042 0.000 1.075 84 N CA -0.298 52.794 53.050 0.069 0.000 0.884 84 N CB 2.230 40.770 38.487 0.089 0.000 1.194 84 N HN 0.757 nan 8.380 nan 0.000 0.491 85 I N 1.663 122.071 120.570 -0.269 0.000 2.362 85 I HA 0.393 4.563 4.170 0.000 0.000 0.289 85 I C 0.146 175.930 176.117 -0.554 0.000 0.994 85 I CA -0.528 60.423 61.300 -0.583 0.000 1.158 85 I CB 1.426 38.713 38.000 -1.188 0.000 1.315 85 I HN 0.236 nan 8.210 nan 0.000 0.451 86 R N 8.720 129.057 120.500 -0.272 0.000 2.522 86 R HA 0.466 4.806 4.340 0.000 0.000 0.283 86 R C -2.949 173.311 176.300 -0.067 0.000 1.074 86 R CA -1.468 54.577 56.100 -0.091 0.000 0.925 86 R CB 2.561 32.887 30.300 0.044 0.000 1.205 86 R HN 0.205 nan 8.270 nan 0.000 0.436 87 P HA 0.017 nan 4.420 nan 0.000 0.271 87 P C 0.539 177.910 177.300 0.118 0.000 1.216 87 P CA -0.024 63.067 63.100 -0.014 0.000 0.776 87 P CB 1.330 32.966 31.700 -0.108 0.000 0.881 88 T N -1.402 113.255 114.554 0.172 0.000 2.962 88 T HA -0.090 4.260 4.350 0.000 0.000 0.270 88 T C 0.652 175.443 174.700 0.152 0.000 1.088 88 T CA 0.622 62.810 62.100 0.147 0.000 1.127 88 T CB -0.682 68.258 68.868 0.120 0.000 0.883 88 T HN 0.495 nan 8.240 nan 0.000 0.493 89 D N 1.121 121.657 120.400 0.227 0.000 2.511 89 D HA 0.146 4.786 4.640 0.000 0.000 0.276 89 D C 0.442 176.854 176.300 0.187 0.000 1.220 89 D CA -1.002 53.129 54.000 0.219 0.000 1.077 89 D CB 0.078 41.064 40.800 0.309 0.000 1.126 89 D HN -0.083 nan 8.370 nan 0.000 0.583 90 N N -0.874 117.926 118.700 0.166 0.000 2.322 90 N HA 0.043 4.783 4.740 0.000 0.000 0.216 90 N C -0.273 175.316 175.510 0.132 0.000 1.144 90 N CA -0.044 53.080 53.050 0.123 0.000 0.830 90 N CB -0.153 38.387 38.487 0.088 0.000 1.034 90 N HN 0.464 nan 8.380 nan 0.000 0.484 91 S N -0.283 115.533 115.700 0.194 0.000 2.580 91 S HA 0.580 5.051 4.470 0.000 0.000 0.274 91 S C 0.278 174.987 174.600 0.181 0.000 1.329 91 S CA -0.903 57.390 58.200 0.156 0.000 1.036 91 S CB 2.019 65.311 63.200 0.153 0.000 0.919 91 S HN 0.197 nan 8.310 nan 0.000 0.515 92 A N 2.642 125.469 122.820 0.010 0.000 2.289 92 A HA 0.639 4.959 4.320 0.000 0.000 0.298 92 A C -0.930 176.522 177.584 -0.220 0.000 1.208 92 A CA -0.775 51.246 52.037 -0.027 0.000 0.845 92 A CB -0.103 18.842 19.000 -0.091 0.000 1.125 92 A HN 0.817 nan 8.150 nan 0.000 0.517 93 W N 0.215 121.255 121.300 -0.432 0.000 2.902 93 W HA 0.668 5.329 4.660 0.000 0.000 0.346 93 W C -0.139 175.909 176.519 -0.785 0.000 1.139 93 W CA -0.154 56.738 57.345 -0.756 0.000 1.139 93 W CB 1.947 30.683 29.460 -1.207 0.000 1.439 93 W HN 0.565 nan 8.180 nan 0.000 0.558 94 T N 0.962 114.968 114.554 -0.912 0.000 2.876 94 T HA 0.551 4.901 4.350 0.000 0.000 0.289 94 T C -0.775 173.452 174.700 -0.788 0.000 1.014 94 T CA -0.607 60.963 62.100 -0.884 0.000 0.986 94 T CB 1.592 69.710 68.868 -1.250 0.000 1.021 94 T HN 0.155 nan 8.240 nan 0.000 0.458 95 T N 2.854 117.228 114.554 -0.299 0.000 2.771 95 T HA 0.493 4.843 4.350 0.000 0.000 0.281 95 T C -0.911 173.734 174.700 -0.092 0.000 0.982 95 T CA -0.520 61.572 62.100 -0.014 0.000 0.978 95 T CB 0.752 69.745 68.868 0.209 0.000 0.930 95 T HN 0.508 nan 8.240 nan 0.000 0.447 96 D N 3.255 123.621 120.400 -0.057 0.000 2.386 96 D HA 0.186 4.826 4.640 0.000 0.000 0.247 96 D C -0.049 176.237 176.300 -0.025 0.000 1.336 96 D CA -0.488 53.500 54.000 -0.021 0.000 0.976 96 D CB 0.335 41.132 40.800 -0.005 0.000 1.257 96 D HN 0.525 nan 8.370 nan 0.000 0.570 97 N N 3.135 121.792 118.700 -0.071 0.000 2.688 97 N HA -0.227 4.513 4.740 0.000 0.000 0.258 97 N C 0.941 176.108 175.510 -0.572 0.000 1.016 97 N CA 2.063 55.045 53.050 -0.113 0.000 0.747 97 N CB -0.959 37.568 38.487 0.065 0.000 0.895 97 N HN 0.832 nan 8.380 nan 0.000 0.543 98 G N -2.152 106.049 108.800 -0.999 0.000 2.199 98 G HA2 -0.255 3.705 3.960 0.000 0.000 0.254 98 G HA3 -0.255 3.705 3.960 0.000 0.000 0.254 98 G C 0.029 174.620 174.900 -0.515 0.000 0.982 98 G CA 0.243 44.306 45.100 -1.730 0.000 0.632 98 G HN 0.795 nan 8.290 nan 0.000 0.529 99 V N 0.743 120.543 119.914 -0.189 0.000 2.435 99 V HA 0.704 4.824 4.120 0.000 0.000 0.290 99 V C -0.473 175.783 176.094 0.269 0.000 1.030 99 V CA -0.739 61.586 62.300 0.041 0.000 0.881 99 V CB 1.696 33.609 31.823 0.150 0.000 0.983 99 V HN 0.334 nan 8.190 nan 0.000 0.445 100 F N 7.456 127.481 119.950 0.126 0.000 2.382 100 F HA 0.663 5.190 4.527 0.000 0.000 0.361 100 F C -0.525 175.470 175.800 0.326 0.000 1.109 100 F CA -0.935 57.139 58.000 0.122 0.000 1.031 100 F CB 0.717 39.685 39.000 -0.055 0.000 1.234 100 F HN 0.567 nan 8.300 nan 0.000 0.445 101 Y N 2.914 123.132 120.300 -0.136 0.000 2.485 101 Y HA 0.592 5.142 4.550 0.000 0.000 0.345 101 Y C -0.691 174.777 175.900 -0.721 0.000 0.998 101 Y CA -1.712 56.248 58.100 -0.234 0.000 1.059 101 Y CB 0.894 39.188 38.460 -0.276 0.000 1.234 101 Y HN 0.469 nan 8.280 nan 0.000 0.461 102 K N 2.293 122.034 120.400 -1.098 0.000 2.350 102 K HA 0.133 4.453 4.320 0.000 0.000 0.279 102 K C 0.410 176.612 176.600 -0.663 0.000 1.027 102 K CA 0.146 55.464 56.287 -1.615 0.000 0.969 102 K CB 0.407 31.936 32.500 -1.617 0.000 0.954 102 K HN 1.001 nan 8.250 nan 0.000 0.474 103 N N 1.495 119.821 118.700 -0.623 0.000 2.244 103 N HA -0.154 4.586 4.740 0.000 0.000 0.183 103 N C -0.203 175.199 175.510 -0.179 0.000 1.016 103 N CA 0.716 53.592 53.050 -0.290 0.000 0.866 103 N CB 0.109 38.439 38.487 -0.262 0.000 0.980 103 N HN 0.522 nan 8.380 nan 0.000 0.430 104 D N 0.200 120.452 120.400 -0.246 0.000 2.228 104 D HA 0.195 4.835 4.640 0.000 0.000 0.247 104 D C -0.216 176.004 176.300 -0.133 0.000 0.995 104 D CA -0.696 53.216 54.000 -0.147 0.000 0.903 104 D CB 1.829 42.552 40.800 -0.129 0.000 1.205 104 D HN -0.123 nan 8.370 nan 0.000 0.459 105 V N -0.131 119.741 119.914 -0.069 0.000 3.319 105 V HA 0.890 5.010 4.120 0.000 0.000 0.303 105 V C 0.656 176.732 176.094 -0.030 0.000 1.094 105 V CA 0.185 62.457 62.300 -0.047 0.000 1.106 105 V CB 0.379 32.181 31.823 -0.035 0.000 1.099 105 V HN 0.882 nan 8.190 nan 0.000 0.476 106 G N 0.836 109.634 108.800 -0.003 0.000 2.379 106 G HA2 0.141 4.101 3.960 0.000 0.000 0.609 106 G HA3 0.141 4.101 3.960 0.000 0.000 0.609 106 G C -0.552 174.406 174.900 0.095 0.000 1.484 106 G CA -0.315 44.810 45.100 0.042 0.000 0.921 106 G HN 1.183 nan 8.290 nan 0.000 0.658 107 S N 0.874 116.634 115.700 0.101 0.000 4.139 107 S HA 0.258 4.728 4.470 0.000 0.000 0.215 107 S C 0.077 174.791 174.600 0.191 0.000 1.390 107 S CA -0.271 58.003 58.200 0.124 0.000 0.885 107 S CB -0.318 62.924 63.200 0.069 0.000 1.560 107 S HN 0.563 nan 8.310 nan 0.000 0.449 108 W N 2.578 123.911 121.300 0.055 0.000 2.181 108 W HA 0.491 5.151 4.660 0.000 0.000 0.335 108 W C 0.440 177.029 176.519 0.117 0.000 1.310 108 W CA -0.018 57.382 57.345 0.092 0.000 1.226 108 W CB 0.458 29.993 29.460 0.125 0.000 1.155 108 W HN 0.430 nan 8.180 nan 0.000 0.565 109 G N 2.736 111.202 108.800 -0.557 0.000 2.590 109 G HA2 0.695 4.655 3.960 0.000 0.000 0.310 109 G HA3 0.695 4.655 3.960 0.000 0.000 0.310 109 G C -0.923 173.159 174.900 -1.364 0.000 1.347 109 G CA -0.158 44.551 45.100 -0.651 0.000 0.963 109 G HN 1.001 nan 8.290 nan 0.000 0.494 110 G N 0.110 108.134 108.800 -1.293 0.000 2.430 110 G HA2 0.466 4.426 3.960 0.000 0.000 0.300 110 G HA3 0.466 4.426 3.960 0.000 0.000 0.300 110 G C -1.764 172.881 174.900 -0.425 0.000 1.330 110 G CA -0.739 43.685 45.100 -1.126 0.000 0.813 110 G HN 0.544 nan 8.290 nan 0.000 0.487 111 I N 1.053 121.563 120.570 -0.100 0.000 2.377 111 I HA 0.445 4.616 4.170 0.000 0.000 0.293 111 I C -0.267 175.922 176.117 0.121 0.000 0.987 111 I CA -1.064 60.242 61.300 0.009 0.000 1.185 111 I CB 1.440 39.438 38.000 -0.003 0.000 1.341 111 I HN 0.243 nan 8.210 nan 0.000 0.455 112 I N 5.067 125.665 120.570 0.047 0.000 2.330 112 I HA 0.329 4.499 4.170 0.000 0.000 0.289 112 I C 0.777 176.808 176.117 -0.143 0.000 1.001 112 I CA -0.228 61.037 61.300 -0.057 0.000 1.193 112 I CB 1.313 39.225 38.000 -0.147 0.000 1.345 112 I HN 0.562 nan 8.210 nan 0.000 0.461 113 G N 7.324 116.040 108.800 -0.140 0.000 2.372 113 G HA2 0.544 4.504 3.960 0.000 0.000 0.283 113 G HA3 0.544 4.504 3.960 0.000 0.000 0.283 113 G C -0.315 174.254 174.900 -0.552 0.000 1.177 113 G CA -0.379 44.507 45.100 -0.357 0.000 0.842 113 G HN 0.393 nan 8.290 nan 0.000 0.503 114 I N 2.030 122.189 120.570 -0.686 0.000 2.339 114 I HA 0.366 4.536 4.170 0.000 0.000 0.290 114 I C -0.904 174.822 176.117 -0.652 0.000 0.994 114 I CA -1.076 59.920 61.300 -0.506 0.000 1.191 114 I CB 0.719 38.530 38.000 -0.315 0.000 1.343 114 I HN 0.367 nan 8.210 nan 0.000 0.458 115 Y N 4.051 124.302 120.300 -0.081 0.000 2.499 115 Y HA 0.435 4.985 4.550 0.000 0.000 0.347 115 Y C 0.293 176.178 175.900 -0.024 0.000 0.987 115 Y CA -1.161 56.910 58.100 -0.048 0.000 1.044 115 Y CB 1.639 40.072 38.460 -0.044 0.000 1.245 115 Y HN 0.173 nan 8.280 nan 0.000 0.461 116 V N 2.180 122.174 119.914 0.134 0.000 2.599 116 V HA -0.065 4.055 4.120 0.000 0.000 0.300 116 V C -0.175 175.984 176.094 0.108 0.000 1.034 116 V CA 0.400 62.754 62.300 0.090 0.000 1.115 116 V CB 0.434 32.287 31.823 0.050 0.000 0.934 116 V HN 0.704 nan 8.190 nan 0.000 0.485 117 D N 4.234 124.707 120.400 0.121 0.000 2.473 117 D HA 0.535 5.175 4.640 0.000 0.000 0.226 117 D C 0.204 176.552 176.300 0.081 0.000 1.089 117 D CA 0.936 55.000 54.000 0.106 0.000 0.883 117 D CB 0.419 41.303 40.800 0.140 0.000 1.029 117 D HN 1.023 nan 8.370 nan 0.000 0.517 118 G N 2.947 111.773 108.800 0.044 0.000 2.785 118 G HA2 -0.159 3.801 3.960 0.000 0.000 0.686 118 G HA3 -0.159 3.801 3.960 0.000 0.000 0.686 118 G C -0.362 174.555 174.900 0.029 0.000 1.155 118 G CA -0.618 44.496 45.100 0.023 0.000 0.760 118 G HN 0.665 nan 8.290 nan 0.000 0.624 119 Q N 0.412 120.221 119.800 0.015 0.000 2.263 119 Q HA 0.373 4.714 4.340 0.000 0.000 0.289 119 Q C 0.587 176.597 176.000 0.016 0.000 1.061 119 Q CA 0.765 56.575 55.803 0.012 0.000 0.927 119 Q CB 0.179 28.920 28.738 0.004 0.000 1.154 119 Q HN 0.547 nan 8.270 nan 0.000 0.378 120 Q N 2.637 122.444 119.800 0.011 0.000 2.366 120 Q HA 0.090 4.431 4.340 0.000 0.000 0.356 120 Q C 0.170 176.162 176.000 -0.015 0.000 0.866 120 Q CA 0.135 55.943 55.803 0.007 0.000 1.109 120 Q CB 0.903 29.651 28.738 0.017 0.000 1.361 120 Q HN 0.890 nan 8.270 nan 0.000 0.404 121 T N -3.124 111.424 114.554 -0.009 0.000 3.163 121 T HA 0.018 4.368 4.350 0.000 0.000 0.260 121 T C 1.022 175.716 174.700 -0.009 0.000 1.156 121 T CA 0.566 62.658 62.100 -0.012 0.000 1.072 121 T CB -0.005 68.859 68.868 -0.006 0.000 0.937 121 T HN 0.072 nan 8.240 nan 0.000 0.528 122 N N 1.096 119.793 118.700 -0.006 0.000 2.235 122 N HA 0.129 4.869 4.740 0.000 0.000 0.209 122 N C -0.298 175.213 175.510 0.001 0.000 1.122 122 N CA 0.027 53.077 53.050 0.001 0.000 0.845 122 N CB 0.347 38.837 38.487 0.006 0.000 1.004 122 N HN 0.385 nan 8.380 nan 0.000 0.499 123 T N 2.999 117.542 114.554 -0.019 0.000 2.871 123 T HA 0.101 4.451 4.350 0.000 0.000 0.296 123 T C -2.398 172.317 174.700 0.025 0.000 0.998 123 T CA -0.518 61.564 62.100 -0.030 0.000 1.162 123 T CB 0.829 69.608 68.868 -0.148 0.000 0.947 123 T HN 0.068 nan 8.240 nan 0.000 0.536 124 P HA 0.224 nan 4.420 nan 0.000 0.268 124 P C -2.438 174.969 177.300 0.178 0.000 1.205 124 P CA -1.373 61.793 63.100 0.111 0.000 0.771 124 P CB -0.241 31.526 31.700 0.112 0.000 0.858 125 P HA 0.334 nan 4.420 nan 0.000 0.268 125 P C 0.218 177.605 177.300 0.146 0.000 1.205 125 P CA 0.665 63.844 63.100 0.132 0.000 0.771 125 P CB 0.463 32.204 31.700 0.067 0.000 0.858 126 G N 1.662 110.572 108.800 0.184 0.000 2.315 126 G HA2 0.137 4.097 3.960 0.000 0.000 0.294 126 G HA3 0.137 4.097 3.960 0.000 0.000 0.294 126 G C -1.838 173.079 174.900 0.028 0.000 1.300 126 G CA -0.714 44.395 45.100 0.015 0.000 0.843 126 G HN 0.377 nan 8.290 nan 0.000 0.527 127 N N 0.148 118.758 118.700 -0.150 0.000 2.425 127 N HA 0.535 5.275 4.740 0.000 0.000 0.268 127 N C -1.478 173.888 175.510 -0.241 0.000 0.991 127 N CA -0.009 52.998 53.050 -0.072 0.000 0.931 127 N CB 1.504 39.956 38.487 -0.058 0.000 1.130 127 N HN 0.406 nan 8.380 nan 0.000 0.493 128 Y N 0.178 120.476 120.300 -0.004 0.000 2.429 128 Y HA 0.423 4.974 4.550 0.000 0.000 0.342 128 Y C 0.475 176.375 175.900 -0.001 0.000 1.004 128 Y CA -0.498 57.602 58.100 0.000 0.000 1.075 128 Y CB 2.117 40.576 38.460 -0.001 0.000 1.214 128 Y HN 0.245 nan 8.280 nan 0.000 0.455 129 T N 3.978 118.607 114.554 0.125 0.000 2.912 129 T HA 0.531 4.881 4.350 0.000 0.000 0.299 129 T C -1.846 172.894 174.700 0.067 0.000 1.052 129 T CA -0.635 61.508 62.100 0.070 0.000 0.996 129 T CB 1.701 70.587 68.868 0.030 0.000 1.070 129 T HN 0.393 nan 8.240 nan 0.000 0.465 130 L N 2.390 123.632 121.223 0.032 0.000 2.381 130 L HA 0.728 5.068 4.340 0.000 0.000 0.274 130 L C -0.816 176.049 176.870 -0.009 0.000 0.988 130 L CA 0.002 54.846 54.840 0.007 0.000 0.824 130 L CB 1.892 43.934 42.059 -0.027 0.000 1.263 130 L HN 0.665 nan 8.230 nan 0.000 0.410 131 T N 6.456 121.011 114.554 0.002 0.000 2.770 131 T HA 0.635 4.985 4.350 0.000 0.000 0.283 131 T C -0.475 174.225 174.700 -0.001 0.000 0.988 131 T CA -0.232 61.872 62.100 0.006 0.000 0.957 131 T CB 0.810 69.692 68.868 0.024 0.000 0.930 131 T HN 0.462 nan 8.240 nan 0.000 0.443 132 L N 3.118 124.334 121.223 -0.011 0.000 2.356 132 L HA 0.529 4.869 4.340 0.000 0.000 0.277 132 L C 0.101 176.994 176.870 0.039 0.000 0.996 132 L CA -0.762 54.069 54.840 -0.015 0.000 0.822 132 L CB 1.960 43.984 42.059 -0.058 0.000 1.256 132 L HN 0.566 nan 8.230 nan 0.000 0.413 133 T N 1.465 116.056 114.554 0.061 0.000 2.794 133 T HA 0.452 4.803 4.350 0.000 0.000 0.280 133 T C 0.393 175.256 174.700 0.271 0.000 0.987 133 T CA -0.533 61.655 62.100 0.147 0.000 0.993 133 T CB 1.701 70.671 68.868 0.169 0.000 0.939 133 T HN 0.695 nan 8.240 nan 0.000 0.449 134 G N 0.965 109.928 108.800 0.271 0.000 2.432 134 G HA2 0.588 4.548 3.960 0.000 0.000 0.257 134 G HA3 0.588 4.548 3.960 0.000 0.000 0.257 134 G C 0.191 175.308 174.900 0.362 0.000 1.238 134 G CA 0.011 45.306 45.100 0.324 0.000 0.838 134 G HN 1.013 nan 8.290 nan 0.000 0.547 135 G N 0.008 109.016 108.800 0.347 0.000 2.435 135 G HA2 0.623 4.583 3.960 0.000 0.000 0.296 135 G HA3 0.623 4.583 3.960 0.000 0.000 0.296 135 G C -1.534 173.407 174.900 0.068 0.000 1.240 135 G CA -0.205 44.853 45.100 -0.070 0.000 0.872 135 G HN 1.345 nan 8.290 nan 0.000 0.480 136 Y N -2.122 118.041 120.300 -0.228 0.000 2.588 136 Y HA 0.799 5.349 4.550 0.000 0.000 0.343 136 Y C -1.091 174.807 175.900 -0.002 0.000 1.065 136 Y CA -2.082 56.007 58.100 -0.018 0.000 1.038 136 Y CB 1.860 40.299 38.460 -0.035 0.000 1.297 136 Y HN 0.723 nan 8.280 nan 0.000 0.467 137 W N 3.162 124.523 121.300 0.102 0.000 2.520 137 W HA 0.806 5.466 4.660 0.000 0.000 0.323 137 W C -1.487 175.011 176.519 -0.035 0.000 1.062 137 W CA -0.619 56.682 57.345 -0.073 0.000 1.215 137 W CB 1.853 31.096 29.460 -0.362 0.000 1.340 137 W HN 1.033 nan 8.180 nan 0.000 0.516 138 A N 0.000 122.437 122.820 -0.638 0.000 2.254 138 A HA 0.000 4.320 4.320 0.000 0.000 0.244 138 A CA 0.000 51.806 52.037 -0.385 0.000 0.836 138 A CB 0.000 18.932 19.000 -0.114 0.000 0.831 138 A HN 0.000 nan 8.150 nan 0.000 0.486