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 3izs_1_J DATA FIRST_RESID 12 DATA SEQUENCE YLYLRAVGGE VGASAALAPK IGPLGLSPKK VGEDIAKATK EFKGIKVTVQ DATA SEQUENCE LKIQNRQAAA SVVPSASSLV ITALKEPPRD RKKDKNVKHS GNIQLDEIIE DATA SEQUENCE IARQMRDKSF GRTLASVTKE ILGTAQS 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 12 Y HA 0.000 nan 4.550 nan 0.000 0.201 12 Y C 0.000 175.168 175.900 -1.221 0.000 1.272 12 Y CA 0.000 57.519 58.100 -0.969 0.000 1.940 12 Y CB 0.000 38.059 38.460 -0.669 0.000 1.050 13 L N 2.793 123.699 121.223 -0.528 0.000 2.325 13 L HA 0.707 5.047 4.340 0.000 0.000 0.281 13 L C -1.487 175.415 176.870 0.053 0.000 1.004 13 L CA -0.457 54.247 54.840 -0.227 0.000 0.823 13 L CB 0.753 42.775 42.059 -0.062 0.000 1.236 13 L HN 0.605 nan 8.230 nan 0.000 0.415 14 Y N 3.968 124.300 120.300 0.054 0.000 2.496 14 Y HA 0.780 5.330 4.550 -0.000 0.000 0.331 14 Y C -0.595 175.325 175.900 0.034 0.000 1.140 14 Y CA -1.463 56.667 58.100 0.050 0.000 1.166 14 Y CB 1.371 39.871 38.460 0.067 0.000 1.249 14 Y HN 0.541 nan 8.280 nan 0.000 0.479 15 L N 1.917 123.261 121.223 0.202 0.000 2.341 15 L HA 0.717 5.057 4.340 0.000 0.000 0.254 15 L C -1.237 175.668 176.870 0.058 0.000 1.040 15 L CA -1.273 53.630 54.840 0.105 0.000 0.837 15 L CB 2.485 44.607 42.059 0.104 0.000 1.425 15 L HN 0.928 nan 8.230 nan 0.000 0.414 16 R N 2.025 122.548 120.500 0.038 0.000 2.837 16 R HA 1.024 5.364 4.340 0.000 0.000 0.271 16 R C -1.567 174.745 176.300 0.019 0.000 0.993 16 R CA -0.662 55.450 56.100 0.019 0.000 0.931 16 R CB 1.803 32.113 30.300 0.018 0.000 1.206 16 R HN 0.882 nan 8.270 nan 0.000 0.474 17 A N 1.147 123.974 122.820 0.012 0.000 2.610 17 A HA 0.625 4.945 4.320 0.000 0.000 0.291 17 A C -1.402 176.189 177.584 0.012 0.000 1.086 17 A CA -0.773 51.272 52.037 0.013 0.000 0.677 17 A CB 1.953 20.961 19.000 0.014 0.000 1.278 17 A HN 0.411 nan 8.150 nan 0.000 0.414 18 V N 0.212 120.135 119.914 0.015 0.000 2.715 18 V HA 0.727 4.847 4.120 0.000 0.000 0.310 18 V C 1.028 177.133 176.094 0.019 0.000 1.054 18 V CA -0.304 62.007 62.300 0.018 0.000 0.928 18 V CB 1.696 33.531 31.823 0.021 0.000 1.007 18 V HN 1.495 nan 8.190 nan 0.000 0.437 19 G N 1.190 110.005 108.800 0.024 0.000 2.340 19 G HA2 0.445 4.405 3.960 0.000 0.000 0.245 19 G HA3 0.445 4.405 3.960 0.000 0.000 0.245 19 G C 1.075 175.993 174.900 0.030 0.000 1.294 19 G CA 0.645 45.759 45.100 0.022 0.000 0.896 19 G HN 2.014 nan 8.290 nan 0.000 0.522 20 G N 1.017 109.827 108.800 0.018 0.000 2.179 20 G HA2 -0.256 3.704 3.960 0.000 0.000 0.260 20 G HA3 -0.256 3.704 3.960 0.000 0.000 0.260 20 G C 0.393 175.306 174.900 0.022 0.000 0.977 20 G CA 0.555 45.668 45.100 0.021 0.000 0.641 20 G HN 0.865 nan 8.290 nan 0.000 0.533 21 E N -0.219 119.992 120.200 0.019 0.000 2.349 21 E HA 0.607 4.957 4.350 0.000 0.000 0.262 21 E C -0.321 176.287 176.600 0.014 0.000 1.088 21 E CA -0.249 56.162 56.400 0.018 0.000 0.899 21 E CB 1.415 31.126 29.700 0.018 0.000 1.044 21 E HN 0.365 nan 8.360 nan 0.000 0.420 22 V N 0.699 120.622 119.914 0.014 0.000 3.000 22 V HA 0.391 4.511 4.120 0.000 0.000 0.300 22 V C 0.420 176.521 176.094 0.011 0.000 1.251 22 V CA -0.279 62.027 62.300 0.011 0.000 0.972 22 V CB 1.560 33.389 31.823 0.010 0.000 1.065 22 V HN 0.958 nan 8.190 nan 0.000 0.431 23 G N 2.069 110.875 108.800 0.010 0.000 2.168 23 G HA2 -0.026 3.934 3.960 0.000 0.000 0.257 23 G HA3 -0.026 3.934 3.960 0.000 0.000 0.257 23 G C 0.448 175.354 174.900 0.010 0.000 0.997 23 G CA 0.519 45.625 45.100 0.010 0.000 0.708 23 G HN 1.987 nan 8.290 nan 0.000 0.520 24 A N -0.004 122.822 122.820 0.011 0.000 2.520 24 A HA 0.695 5.015 4.320 0.000 0.000 0.245 24 A C 1.611 179.201 177.584 0.011 0.000 1.072 24 A CA 1.336 53.380 52.037 0.011 0.000 0.761 24 A CB 0.538 19.545 19.000 0.012 0.000 1.004 24 A HN 1.169 nan 8.150 nan 0.000 0.499 25 S N 2.154 117.860 115.700 0.010 0.000 2.353 25 S HA -0.129 4.341 4.470 0.000 0.000 0.222 25 S C 2.168 176.774 174.600 0.010 0.000 1.035 25 S CA 1.948 60.153 58.200 0.009 0.000 1.025 25 S CB -0.387 62.818 63.200 0.008 0.000 0.902 25 S HN 1.134 nan 8.310 nan 0.000 0.440 26 A N 0.959 123.785 122.820 0.011 0.000 1.898 26 A HA 0.237 4.557 4.320 0.000 0.000 0.216 26 A C 2.371 179.964 177.584 0.014 0.000 1.181 26 A CA 1.846 53.890 52.037 0.012 0.000 0.620 26 A CB -1.195 17.812 19.000 0.011 0.000 0.819 26 A HN 0.676 nan 8.150 nan 0.000 0.442 27 A N -0.974 121.855 122.820 0.015 0.000 1.874 27 A HA 0.189 4.509 4.320 0.000 0.000 0.214 27 A C 2.023 179.618 177.584 0.020 0.000 1.189 27 A CA 1.437 53.486 52.037 0.019 0.000 0.615 27 A CB -0.452 18.559 19.000 0.019 0.000 0.830 27 A HN 0.372 nan 8.150 nan 0.000 0.443 28 L N -0.699 120.535 121.223 0.017 0.000 2.162 28 L HA 0.101 4.441 4.340 0.000 0.000 0.205 28 L C 2.862 179.741 176.870 0.015 0.000 1.086 28 L CA 1.510 56.360 54.840 0.016 0.000 0.778 28 L CB -0.522 41.545 42.059 0.014 0.000 0.928 28 L HN 0.359 nan 8.230 nan 0.000 0.446 29 A N 0.050 122.878 122.820 0.013 0.000 1.855 29 A HA 0.016 4.336 4.320 0.000 0.000 0.213 29 A C -0.009 177.582 177.584 0.011 0.000 1.195 29 A CA 1.184 53.227 52.037 0.010 0.000 0.610 29 A CB -1.781 17.224 19.000 0.009 0.000 0.837 29 A HN 0.292 nan 8.150 nan 0.000 0.444 30 P HA -0.034 nan 4.420 nan 0.000 0.220 30 P C 0.984 178.293 177.300 0.015 0.000 1.152 30 P CA 1.038 64.145 63.100 0.012 0.000 0.812 30 P CB -0.008 31.699 31.700 0.013 0.000 0.792 31 K N -0.942 119.469 120.400 0.019 0.000 2.366 31 K HA 0.106 4.426 4.320 0.000 0.000 0.198 31 K C 0.315 176.927 176.600 0.020 0.000 1.044 31 K CA 0.282 56.583 56.287 0.024 0.000 0.973 31 K CB -0.128 32.391 32.500 0.032 0.000 0.767 31 K HN 0.105 nan 8.250 nan 0.000 0.475 32 I N -0.769 119.810 120.570 0.015 0.000 8.667 32 I HA -0.188 3.982 4.170 0.000 0.000 0.282 32 I C -0.032 176.092 176.117 0.012 0.000 1.861 32 I CA -0.021 61.285 61.300 0.011 0.000 2.037 32 I CB -0.466 37.538 38.000 0.008 0.000 3.874 32 I HN 0.206 nan 8.210 nan 0.000 0.169 33 G N 5.123 113.927 108.800 0.008 0.000 2.327 33 G HA2 0.680 4.640 3.960 0.000 0.000 0.302 33 G HA3 0.680 4.640 3.960 0.000 0.000 0.302 33 G C -2.333 172.570 174.900 0.004 0.000 1.113 33 G CA -0.963 44.141 45.100 0.007 0.000 0.921 33 G HN 0.414 nan 8.290 nan 0.000 0.425 34 P HA 0.034 nan 4.420 nan 0.000 0.271 34 P C 0.825 178.122 177.300 -0.004 0.000 1.233 34 P CA -0.222 62.877 63.100 -0.001 0.000 0.789 34 P CB 1.652 33.352 31.700 0.001 0.000 0.951 35 L N -0.562 120.655 121.223 -0.010 0.000 3.558 35 L HA -0.195 4.145 4.340 0.000 0.000 0.422 35 L C 0.868 177.732 176.870 -0.010 0.000 0.740 35 L CA 1.905 56.738 54.840 -0.010 0.000 2.578 35 L CB -2.185 39.870 42.059 -0.007 0.000 1.116 35 L HN 0.811 nan 8.230 nan 0.000 0.626 36 G N 0.882 109.677 108.800 -0.009 0.000 2.160 36 G HA2 -0.201 3.759 3.960 0.000 0.000 0.244 36 G HA3 -0.201 3.759 3.960 0.000 0.000 0.244 36 G C 0.055 174.952 174.900 -0.005 0.000 1.022 36 G CA 0.815 45.910 45.100 -0.008 0.000 0.741 36 G HN 0.921 nan 8.290 nan 0.000 0.508 37 L N -2.476 118.745 121.223 -0.003 0.000 3.209 37 L HA 0.378 4.718 4.340 0.000 0.000 0.215 37 L C 0.760 177.629 176.870 -0.001 0.000 0.985 37 L CA -0.123 54.715 54.840 -0.002 0.000 1.083 37 L CB -0.027 42.031 42.059 -0.002 0.000 1.472 37 L HN 1.339 nan 8.230 nan 0.000 0.408 38 S N 1.707 117.407 115.700 -0.000 0.000 3.430 38 S HA -0.074 4.396 4.470 0.000 0.000 0.442 38 S C -2.214 172.386 174.600 0.001 0.000 0.845 38 S CA 0.102 58.302 58.200 0.000 0.000 1.357 38 S CB -0.779 62.420 63.200 -0.001 0.000 0.925 38 S HN 0.357 nan 8.310 nan 0.000 0.642 39 P HA 0.252 nan 4.420 nan 0.000 0.272 39 P C 0.613 177.915 177.300 0.003 0.000 1.240 39 P CA 0.134 63.236 63.100 0.004 0.000 0.791 39 P CB 0.415 32.118 31.700 0.006 0.000 0.978 40 K N -1.047 119.356 120.400 0.004 0.000 3.512 40 K HA -0.216 4.104 4.320 0.000 0.000 0.309 40 K C 1.058 177.659 176.600 0.002 0.000 1.350 40 K CA 1.412 57.701 56.287 0.003 0.000 0.960 40 K CB -0.899 31.603 32.500 0.003 0.000 1.290 40 K HN 0.474 nan 8.250 nan 0.000 0.454 41 K N 0.509 120.910 120.400 0.001 0.000 2.063 41 K HA 0.077 4.397 4.320 0.000 0.000 0.204 41 K C 1.733 178.332 176.600 -0.001 0.000 1.039 41 K CA 1.307 57.593 56.287 -0.001 0.000 0.957 41 K CB 0.184 32.682 32.500 -0.003 0.000 0.764 41 K HN 0.052 nan 8.250 nan 0.000 0.447 42 V N 0.874 120.788 119.914 0.000 0.000 2.515 42 V HA -0.068 4.052 4.120 0.000 0.000 0.250 42 V C 2.311 178.408 176.094 0.004 0.000 1.058 42 V CA 1.895 64.196 62.300 0.001 0.000 1.064 42 V CB -0.908 30.916 31.823 0.003 0.000 0.675 42 V HN 0.588 nan 8.190 nan 0.000 0.461 43 G N -0.180 108.623 108.800 0.004 0.000 2.422 43 G HA2 -0.222 3.738 3.960 0.000 0.000 0.218 43 G HA3 -0.222 3.738 3.960 0.000 0.000 0.218 43 G C 1.479 176.381 174.900 0.004 0.000 1.146 43 G CA 0.856 45.959 45.100 0.006 0.000 0.769 43 G HN 0.575 nan 8.290 nan 0.000 0.547 44 E N 0.372 120.574 120.200 0.002 0.000 2.046 44 E HA -0.075 4.275 4.350 0.000 0.000 0.190 44 E C 2.115 178.714 176.600 -0.001 0.000 0.982 44 E CA 1.003 57.403 56.400 0.000 0.000 0.800 44 E CB -0.003 29.697 29.700 -0.001 0.000 0.756 44 E HN 0.249 nan 8.360 nan 0.000 0.449 45 D N 0.694 121.094 120.400 -0.001 0.000 2.097 45 D HA -0.134 4.506 4.640 0.000 0.000 0.197 45 D C 1.935 178.234 176.300 -0.002 0.000 0.984 45 D CA 0.652 54.651 54.000 -0.003 0.000 0.826 45 D CB -0.184 40.614 40.800 -0.004 0.000 0.973 45 D HN 0.072 nan 8.370 nan 0.000 0.460 46 I N 0.974 121.544 120.570 0.001 0.000 2.252 46 I HA -0.158 4.012 4.170 0.000 0.000 0.245 46 I C 2.058 178.174 176.117 -0.001 0.000 1.102 46 I CA 1.042 62.343 61.300 0.002 0.000 1.385 46 I CB -0.408 37.596 38.000 0.007 0.000 1.064 46 I HN -0.069 nan 8.210 nan 0.000 0.414 47 A N -0.016 122.804 122.820 -0.000 0.000 1.902 47 A HA -0.236 4.084 4.320 0.000 0.000 0.217 47 A C 2.346 179.926 177.584 -0.007 0.000 1.181 47 A CA 1.860 53.896 52.037 -0.001 0.000 0.623 47 A CB -0.616 18.386 19.000 0.002 0.000 0.818 47 A HN 0.428 nan 8.150 nan 0.000 0.443 48 K N -0.294 120.102 120.400 -0.008 0.000 2.032 48 K HA -0.081 4.239 4.320 0.000 0.000 0.209 48 K C 2.231 178.820 176.600 -0.018 0.000 1.048 48 K CA 1.288 57.567 56.287 -0.012 0.000 0.927 48 K CB -0.319 32.175 32.500 -0.010 0.000 0.712 48 K HN 0.442 nan 8.250 nan 0.000 0.441 49 A N 0.334 123.144 122.820 -0.015 0.000 1.969 49 A HA -0.155 4.165 4.320 0.000 0.000 0.218 49 A C 2.180 179.750 177.584 -0.024 0.000 1.169 49 A CA 1.962 53.988 52.037 -0.018 0.000 0.635 49 A CB -0.875 18.117 19.000 -0.012 0.000 0.810 49 A HN 0.325 nan 8.150 nan 0.000 0.445 50 T N -1.740 112.800 114.554 -0.023 0.000 2.849 50 T HA -0.066 4.284 4.350 0.000 0.000 0.270 50 T C 0.764 175.438 174.700 -0.044 0.000 1.066 50 T CA 1.839 63.924 62.100 -0.025 0.000 1.130 50 T CB -0.372 68.486 68.868 -0.017 0.000 0.864 50 T HN 0.679 nan 8.240 nan 0.000 0.481 51 K N -1.067 119.295 120.400 -0.062 0.000 7.852 51 K HA -0.101 4.219 4.320 0.000 0.000 0.216 51 K C -0.142 176.365 176.600 -0.155 0.000 1.609 51 K CA 0.417 56.648 56.287 -0.094 0.000 0.923 51 K CB -0.959 31.491 32.500 -0.085 0.000 0.515 51 K HN 0.343 nan 8.250 nan 0.000 0.421 52 E N 0.823 120.891 120.200 -0.220 0.000 2.622 52 E HA 0.306 4.656 4.350 0.000 0.000 0.255 52 E C -0.157 176.241 176.600 -0.338 0.000 1.313 52 E CA -0.537 55.606 56.400 -0.429 0.000 1.011 52 E CB 0.094 29.554 29.700 -0.401 0.000 1.173 52 E HN 0.195 nan 8.360 nan 0.000 0.601 53 F N 1.435 121.379 119.950 -0.009 0.000 2.646 53 F HA -0.142 4.385 4.527 0.000 0.000 0.363 53 F C 2.034 177.829 175.800 -0.009 0.000 1.143 53 F CA -0.040 57.954 58.000 -0.009 0.000 1.356 53 F CB 0.113 39.107 39.000 -0.009 0.000 1.055 53 F HN 0.467 nan 8.300 nan 0.000 0.606 54 K N 2.158 122.684 120.400 0.209 0.000 2.009 54 K HA 0.033 4.353 4.320 0.000 0.000 0.210 54 K C 1.478 178.123 176.600 0.076 0.000 1.049 54 K CA 0.860 57.209 56.287 0.103 0.000 0.929 54 K CB -1.006 31.546 32.500 0.086 0.000 0.714 54 K HN 0.921 nan 8.250 nan 0.000 0.440 55 G N 2.236 111.084 108.800 0.080 0.000 2.596 55 G HA2 -0.356 3.604 3.960 0.000 0.000 0.295 55 G HA3 -0.356 3.604 3.960 0.000 0.000 0.295 55 G C -0.042 174.877 174.900 0.032 0.000 1.240 55 G CA 0.350 45.482 45.100 0.052 0.000 0.985 55 G HN 0.578 nan 8.290 nan 0.000 0.555 56 I N 1.059 121.642 120.570 0.022 0.000 2.581 56 I HA 0.473 4.643 4.170 0.000 0.000 0.288 56 I C 0.834 176.959 176.117 0.013 0.000 1.047 56 I CA -0.639 60.669 61.300 0.015 0.000 1.374 56 I CB 0.590 38.595 38.000 0.010 0.000 1.423 56 I HN 0.528 nan 8.210 nan 0.000 0.549 57 K N 4.854 125.260 120.400 0.010 0.000 2.382 57 K HA 0.298 4.618 4.320 0.000 0.000 0.275 57 K C -0.859 175.741 176.600 0.001 0.000 1.009 57 K CA -0.355 55.936 56.287 0.007 0.000 0.970 57 K CB 0.969 33.473 32.500 0.007 0.000 0.934 57 K HN 0.372 nan 8.250 nan 0.000 0.479 58 V N 1.126 121.039 119.914 -0.001 0.000 2.850 58 V HA 0.183 4.303 4.120 0.000 0.000 0.315 58 V C 0.380 176.466 176.094 -0.013 0.000 1.064 58 V CA -0.932 61.364 62.300 -0.008 0.000 0.979 58 V CB 1.785 33.604 31.823 -0.007 0.000 1.039 58 V HN 0.745 nan 8.190 nan 0.000 0.452 59 T N 2.509 117.047 114.554 -0.026 0.000 2.851 59 T HA 0.450 4.800 4.350 0.000 0.000 0.298 59 T C -0.477 174.209 174.700 -0.024 0.000 0.977 59 T CA -0.157 61.921 62.100 -0.037 0.000 1.126 59 T CB 0.450 69.269 68.868 -0.082 0.000 0.916 59 T HN 0.860 nan 8.240 nan 0.000 0.529 60 V N 3.428 123.336 119.914 -0.010 0.000 2.815 60 V HA 0.714 4.834 4.120 0.000 0.000 0.314 60 V C -0.814 175.290 176.094 0.017 0.000 1.064 60 V CA -0.927 61.376 62.300 0.004 0.000 0.952 60 V CB 1.954 33.787 31.823 0.017 0.000 1.020 60 V HN 0.880 nan 8.190 nan 0.000 0.439 61 Q N 2.285 122.113 119.800 0.047 0.000 2.353 61 Q HA 0.636 4.976 4.340 0.000 0.000 0.268 61 Q C -1.493 174.658 176.000 0.252 0.000 1.045 61 Q CA -0.808 55.088 55.803 0.154 0.000 0.811 61 Q CB 2.519 31.323 28.738 0.109 0.000 1.305 61 Q HN 0.836 nan 8.270 nan 0.000 0.447 62 L N 2.564 123.994 121.223 0.345 0.000 2.309 62 L HA 0.530 4.870 4.340 0.000 0.000 0.282 62 L C -1.201 175.726 176.870 0.095 0.000 1.036 62 L CA 0.107 55.045 54.840 0.163 0.000 0.806 62 L CB 1.201 43.324 42.059 0.106 0.000 1.220 62 L HN 0.480 nan 8.230 nan 0.000 0.429 63 K N 5.223 125.589 120.400 -0.057 0.000 2.371 63 K HA 0.583 4.903 4.320 0.000 0.000 0.251 63 K C -1.642 174.869 176.600 -0.148 0.000 0.934 63 K CA -0.714 55.427 56.287 -0.242 0.000 0.798 63 K CB 1.933 34.158 32.500 -0.458 0.000 1.204 63 K HN 0.761 nan 8.250 nan 0.000 0.427 64 I N 2.498 122.982 120.570 -0.143 0.000 2.569 64 I HA 0.361 4.531 4.170 0.000 0.000 0.296 64 I C -1.484 174.581 176.117 -0.088 0.000 1.028 64 I CA -0.385 60.866 61.300 -0.082 0.000 1.082 64 I CB 1.975 39.946 38.000 -0.047 0.000 1.264 64 I HN 0.712 nan 8.210 nan 0.000 0.429 65 Q N 3.952 123.715 119.800 -0.062 0.000 2.668 65 Q HA 0.414 4.754 4.340 0.000 0.000 0.298 65 Q C -1.028 174.952 176.000 -0.033 0.000 1.071 65 Q CA -0.776 54.997 55.803 -0.051 0.000 0.789 65 Q CB 1.061 29.769 28.738 -0.050 0.000 1.497 65 Q HN 0.596 nan 8.270 nan 0.000 0.460 66 N N 2.147 120.832 118.700 -0.025 0.000 2.423 66 N HA 0.031 4.771 4.740 0.000 0.000 0.275 66 N C -0.708 174.792 175.510 -0.017 0.000 1.283 66 N CA -0.100 52.939 53.050 -0.018 0.000 0.932 66 N CB 0.191 38.669 38.487 -0.014 0.000 1.185 66 N HN 0.331 nan 8.380 nan 0.000 0.483 67 R N 0.443 120.933 120.500 -0.016 0.000 3.525 67 R HA -0.221 4.119 4.340 0.000 0.000 0.276 67 R C -0.658 175.632 176.300 -0.015 0.000 1.116 67 R CA 0.754 56.846 56.100 -0.013 0.000 0.745 67 R CB -2.149 28.144 30.300 -0.010 0.000 1.185 67 R HN 0.786 nan 8.270 nan 0.000 0.454 68 Q N -1.070 118.718 119.800 -0.020 0.000 2.391 68 Q HA 0.707 5.047 4.340 0.000 0.000 0.279 68 Q C -1.660 174.323 176.000 -0.027 0.000 1.028 68 Q CA -0.142 55.648 55.803 -0.022 0.000 0.836 68 Q CB 2.698 31.421 28.738 -0.024 0.000 1.414 68 Q HN 0.274 nan 8.270 nan 0.000 0.397 69 A N 1.134 123.940 122.820 -0.023 0.000 2.380 69 A HA 0.992 5.312 4.320 0.000 0.000 0.315 69 A C -1.492 176.076 177.584 -0.027 0.000 1.101 69 A CA 0.005 52.026 52.037 -0.026 0.000 0.771 69 A CB 1.841 20.833 19.000 -0.014 0.000 1.287 69 A HN 0.726 nan 8.150 nan 0.000 0.436 70 A N 0.202 123.001 122.820 -0.034 0.000 2.486 70 A HA 0.888 5.208 4.320 0.000 0.000 0.300 70 A C -0.404 177.170 177.584 -0.017 0.000 1.048 70 A CA 0.090 52.109 52.037 -0.031 0.000 0.696 70 A CB 1.398 20.366 19.000 -0.053 0.000 1.278 70 A HN 2.425 nan 8.150 nan 0.000 0.405 71 A N 0.517 123.339 122.820 0.002 0.000 2.413 71 A HA 0.861 5.181 4.320 0.000 0.000 0.307 71 A C -0.199 177.403 177.584 0.029 0.000 1.087 71 A CA -0.099 51.954 52.037 0.026 0.000 0.750 71 A CB 1.532 20.548 19.000 0.027 0.000 1.296 71 A HN 1.877 nan 8.150 nan 0.000 0.423 72 S N 0.926 116.657 115.700 0.052 0.000 2.474 72 S HA 0.650 5.120 4.470 0.000 0.000 0.321 72 S C -1.261 173.352 174.600 0.021 0.000 1.080 72 S CA -0.406 57.823 58.200 0.048 0.000 1.106 72 S CB 0.499 63.757 63.200 0.096 0.000 0.984 72 S HN 1.071 nan 8.310 nan 0.000 0.464 73 V N 5.610 125.530 119.914 0.011 0.000 2.655 73 V HA 0.512 4.632 4.120 0.000 0.000 0.301 73 V C -1.082 175.011 176.094 -0.001 0.000 1.082 73 V CA -0.591 61.709 62.300 -0.000 0.000 0.899 73 V CB 2.050 33.874 31.823 0.001 0.000 1.014 73 V HN 0.750 nan 8.190 nan 0.000 0.429 74 V N 7.909 127.818 119.914 -0.008 0.000 2.419 74 V HA 0.399 4.519 4.120 0.000 0.000 0.287 74 V C -1.526 174.561 176.094 -0.012 0.000 1.017 74 V CA -0.742 61.554 62.300 -0.007 0.000 0.844 74 V CB 2.028 33.846 31.823 -0.008 0.000 1.011 74 V HN 0.754 nan 8.190 nan 0.000 0.429 75 P HA 0.269 nan 4.420 nan 0.000 0.207 75 P C 0.130 177.425 177.300 -0.008 0.000 1.208 75 P CA 0.489 63.583 63.100 -0.011 0.000 0.908 75 P CB 0.572 32.266 31.700 -0.012 0.000 0.744 76 S N -2.117 113.578 115.700 -0.007 0.000 4.129 76 S HA -0.026 4.444 4.470 0.000 0.000 0.640 76 S C 1.131 175.730 174.600 -0.002 0.000 1.267 76 S CA -0.163 58.035 58.200 -0.004 0.000 1.443 76 S CB -1.925 61.273 63.200 -0.003 0.000 0.326 76 S HN 0.509 nan 8.310 nan 0.000 1.782 77 A N 0.485 123.306 122.820 0.002 0.000 2.067 77 A HA -0.222 4.098 4.320 0.000 0.000 0.224 77 A C 2.162 179.748 177.584 0.003 0.000 1.172 77 A CA 3.100 55.140 52.037 0.004 0.000 0.662 77 A CB -1.193 17.811 19.000 0.008 0.000 0.814 77 A HN 1.063 nan 8.150 nan 0.000 0.468 78 S N -0.875 114.826 115.700 0.002 0.000 2.382 78 S HA -0.132 4.338 4.470 0.000 0.000 0.228 78 S C 2.220 176.818 174.600 -0.004 0.000 1.027 78 S CA 1.360 59.562 58.200 0.002 0.000 0.991 78 S CB -0.346 62.855 63.200 0.002 0.000 0.823 78 S HN 0.695 nan 8.310 nan 0.000 0.469 79 S N 1.108 116.804 115.700 -0.008 0.000 2.402 79 S HA 0.075 4.545 4.470 0.000 0.000 0.229 79 S C 1.712 176.304 174.600 -0.013 0.000 1.021 79 S CA 0.566 58.758 58.200 -0.014 0.000 0.974 79 S CB -0.445 62.745 63.200 -0.017 0.000 0.800 79 S HN 0.441 nan 8.310 nan 0.000 0.484 80 L N 0.730 121.948 121.223 -0.008 0.000 2.083 80 L HA -0.051 4.289 4.340 0.000 0.000 0.209 80 L C 2.347 179.215 176.870 -0.004 0.000 1.083 80 L CA 0.851 55.687 54.840 -0.006 0.000 0.752 80 L CB -0.886 41.172 42.059 -0.002 0.000 0.899 80 L HN 0.185 nan 8.230 nan 0.000 0.433 81 V N 0.279 120.192 119.914 -0.001 0.000 2.407 81 V HA -0.274 3.846 4.120 0.000 0.000 0.248 81 V C 2.384 178.476 176.094 -0.002 0.000 1.055 81 V CA 1.766 64.068 62.300 0.004 0.000 1.049 81 V CB -0.319 31.511 31.823 0.011 0.000 0.662 81 V HN 0.322 nan 8.190 nan 0.000 0.455 82 I N -0.347 120.215 120.570 -0.013 0.000 2.202 82 I HA -0.251 3.919 4.170 0.000 0.000 0.242 82 I C 2.701 178.806 176.117 -0.021 0.000 1.091 82 I CA 2.028 63.312 61.300 -0.026 0.000 1.368 82 I CB -0.443 37.538 38.000 -0.033 0.000 1.058 82 I HN 0.313 nan 8.210 nan 0.000 0.410 83 T N 0.133 114.676 114.554 -0.018 0.000 2.708 83 T HA -0.179 4.171 4.350 0.000 0.000 0.266 83 T C 1.900 176.594 174.700 -0.010 0.000 1.037 83 T CA 1.681 63.771 62.100 -0.017 0.000 1.146 83 T CB -0.106 68.750 68.868 -0.019 0.000 0.865 83 T HN 0.450 nan 8.240 nan 0.000 0.435 84 A N 0.733 123.550 122.820 -0.005 0.000 1.873 84 A HA 0.096 4.416 4.320 0.000 0.000 0.215 84 A C 2.349 179.936 177.584 0.005 0.000 1.186 84 A CA 1.295 53.333 52.037 0.001 0.000 0.616 84 A CB -0.806 18.197 19.000 0.004 0.000 0.823 84 A HN 0.561 nan 8.150 nan 0.000 0.442 85 L N -1.899 119.328 121.223 0.006 0.000 2.109 85 L HA -0.084 4.256 4.340 0.000 0.000 0.207 85 L C 0.707 177.583 176.870 0.010 0.000 1.086 85 L CA 1.388 56.236 54.840 0.015 0.000 0.760 85 L CB -0.252 41.821 42.059 0.023 0.000 0.910 85 L HN 0.427 nan 8.230 nan 0.000 0.437 86 K N -0.109 120.289 120.400 -0.002 0.000 3.299 86 K HA -0.122 4.198 4.320 0.000 0.000 0.284 86 K C -0.554 176.038 176.600 -0.013 0.000 1.235 86 K CA 0.328 56.611 56.287 -0.006 0.000 0.833 86 K CB -1.253 31.248 32.500 0.001 0.000 1.330 86 K HN 0.272 nan 8.250 nan 0.000 0.510 87 E N 0.435 120.615 120.200 -0.034 0.000 2.155 87 E HA 0.145 4.495 4.350 0.000 0.000 0.264 87 E C -1.831 174.700 176.600 -0.114 0.000 0.886 87 E CA -1.851 54.498 56.400 -0.085 0.000 0.752 87 E CB 1.607 31.228 29.700 -0.132 0.000 1.133 87 E HN -0.057 nan 8.360 nan 0.000 0.414 88 P HA 0.019 nan 4.420 nan 0.000 0.225 88 P C -1.753 175.482 177.300 -0.107 0.000 1.156 88 P CA 0.555 63.612 63.100 -0.071 0.000 0.787 88 P CB -0.444 31.250 31.700 -0.011 0.000 0.802 89 P HA 0.314 nan 4.420 nan 0.000 0.317 89 P C -0.091 177.129 177.300 -0.133 0.000 1.307 89 P CA -0.154 62.853 63.100 -0.154 0.000 0.749 89 P CB 1.036 32.631 31.700 -0.175 0.000 1.377 90 R N -1.896 118.587 120.500 -0.029 0.000 2.905 90 R HA 0.347 4.687 4.340 0.000 0.000 0.260 90 R C -0.557 175.847 176.300 0.172 0.000 1.086 90 R CA -0.798 55.336 56.100 0.056 0.000 0.978 90 R CB -0.410 29.914 30.300 0.041 0.000 1.215 90 R HN 0.347 nan 8.270 nan 0.000 0.480 91 D N 0.918 121.431 120.400 0.189 0.000 2.455 91 D HA -0.067 4.573 4.640 0.000 0.000 0.265 91 D C 0.725 177.085 176.300 0.100 0.000 1.284 91 D CA 0.377 54.472 54.000 0.158 0.000 0.944 91 D CB 0.634 41.475 40.800 0.068 0.000 1.121 91 D HN 0.263 nan 8.370 nan 0.000 0.525 92 R N 3.444 124.002 120.500 0.096 0.000 2.090 92 R HA 0.015 4.355 4.340 0.000 0.000 0.228 92 R C 0.504 176.820 176.300 0.027 0.000 1.110 92 R CA 1.091 57.231 56.100 0.068 0.000 0.973 92 R CB 0.081 30.433 30.300 0.086 0.000 0.869 92 R HN 0.299 nan 8.270 nan 0.000 0.440 93 K N 1.018 121.419 120.400 0.002 0.000 2.521 93 K HA 0.196 4.516 4.320 0.000 0.000 0.248 93 K C -1.080 175.515 176.600 -0.009 0.000 0.978 93 K CA -0.611 55.673 56.287 -0.006 0.000 0.947 93 K CB 0.724 33.215 32.500 -0.016 0.000 1.165 93 K HN -0.216 nan 8.250 nan 0.000 0.445 94 K N 2.427 122.827 120.400 -0.000 0.000 2.448 94 K HA -0.061 4.259 4.320 0.000 0.000 0.278 94 K C 0.289 176.887 176.600 -0.004 0.000 1.009 94 K CA 0.811 57.100 56.287 0.002 0.000 0.995 94 K CB 0.418 32.922 32.500 0.005 0.000 0.917 94 K HN 0.789 nan 8.250 nan 0.000 0.481 95 D N 0.395 120.793 120.400 -0.004 0.000 2.673 95 D HA -0.290 4.350 4.640 0.000 0.000 0.186 95 D C 0.668 176.961 176.300 -0.012 0.000 1.079 95 D CA 1.981 55.977 54.000 -0.006 0.000 1.050 95 D CB -0.228 40.570 40.800 -0.004 0.000 1.118 95 D HN 0.540 nan 8.370 nan 0.000 0.426 96 K N -0.298 120.092 120.400 -0.017 0.000 2.054 96 K HA 0.363 4.683 4.320 0.000 0.000 0.207 96 K C 0.367 176.951 176.600 -0.028 0.000 1.031 96 K CA 1.158 57.434 56.287 -0.019 0.000 0.952 96 K CB 0.171 32.661 32.500 -0.018 0.000 0.775 96 K HN 0.285 nan 8.250 nan 0.000 0.447 97 N N -1.018 117.658 118.700 -0.040 0.000 2.846 97 N HA 0.152 4.892 4.740 0.000 0.000 0.248 97 N C -1.729 173.729 175.510 -0.085 0.000 1.097 97 N CA -0.455 52.560 53.050 -0.059 0.000 1.013 97 N CB 1.235 39.693 38.487 -0.048 0.000 1.686 97 N HN -0.092 nan 8.380 nan 0.000 0.520 98 V N 1.427 121.250 119.914 -0.152 0.000 2.732 98 V HA 0.382 4.502 4.120 0.000 0.000 0.297 98 V C 1.669 177.614 176.094 -0.247 0.000 1.060 98 V CA -0.353 61.788 62.300 -0.266 0.000 1.038 98 V CB 1.488 32.975 31.823 -0.560 0.000 1.003 98 V HN 0.866 nan 8.190 nan 0.000 0.481 99 K N 2.016 122.308 120.400 -0.179 0.000 2.057 99 K HA -0.086 4.234 4.320 0.000 0.000 0.206 99 K C 0.939 177.496 176.600 -0.072 0.000 1.050 99 K CA 1.336 57.575 56.287 -0.079 0.000 0.935 99 K CB -0.233 32.272 32.500 0.008 0.000 0.715 99 K HN 1.054 nan 8.250 nan 0.000 0.439 100 H N -1.428 117.646 119.070 0.005 0.000 2.603 100 H HA 0.254 4.810 4.556 -0.000 0.000 0.370 100 H C -0.745 174.587 175.328 0.005 0.000 1.225 100 H CA -0.598 55.453 56.048 0.006 0.000 1.410 100 H CB 1.331 31.098 29.762 0.008 0.000 1.495 100 H HN -0.071 nan 8.280 nan 0.000 0.602 101 S N 1.369 117.089 115.700 0.033 0.000 2.426 101 S HA 0.416 4.886 4.470 0.000 0.000 0.236 101 S C -0.202 174.454 174.600 0.092 0.000 1.368 101 S CA -0.334 57.861 58.200 -0.008 0.000 1.154 101 S CB -0.779 62.425 63.200 0.007 0.000 1.037 101 S HN 1.036 nan 8.310 nan 0.000 0.481 102 G N 3.462 112.336 108.800 0.123 0.000 2.955 102 G HA2 0.330 4.290 3.960 0.000 0.000 0.336 102 G HA3 0.330 4.290 3.960 0.000 0.000 0.336 102 G C -0.647 174.297 174.900 0.074 0.000 1.264 102 G CA -0.771 44.438 45.100 0.182 0.000 1.096 102 G HN 0.633 nan 8.290 nan 0.000 0.486 103 N N 2.583 121.310 118.700 0.045 0.000 2.444 103 N HA 0.364 5.104 4.740 0.000 0.000 0.262 103 N C -0.179 175.348 175.510 0.029 0.000 0.974 103 N CA -0.699 52.366 53.050 0.024 0.000 0.933 103 N CB 1.273 39.768 38.487 0.012 0.000 1.137 103 N HN 0.393 nan 8.380 nan 0.000 0.498 104 I N 1.879 122.466 120.570 0.028 0.000 2.581 104 I HA 0.140 4.310 4.170 0.000 0.000 0.288 104 I C 0.439 176.565 176.117 0.016 0.000 1.047 104 I CA -0.458 60.856 61.300 0.023 0.000 1.374 104 I CB 0.777 38.791 38.000 0.023 0.000 1.423 104 I HN 0.583 nan 8.210 nan 0.000 0.549 105 Q N 4.119 123.927 119.800 0.014 0.000 2.382 105 Q HA 0.139 4.479 4.340 0.000 0.000 0.229 105 Q C 0.811 176.816 176.000 0.010 0.000 1.006 105 Q CA -0.213 55.596 55.803 0.011 0.000 0.916 105 Q CB 1.528 30.271 28.738 0.010 0.000 1.235 105 Q HN 0.781 nan 8.270 nan 0.000 0.512 106 L N 1.925 123.153 121.223 0.008 0.000 2.093 106 L HA -0.204 4.136 4.340 0.000 0.000 0.208 106 L C 1.207 178.081 176.870 0.007 0.000 1.085 106 L CA 1.380 56.225 54.840 0.007 0.000 0.755 106 L CB -0.053 42.010 42.059 0.006 0.000 0.904 106 L HN 0.788 nan 8.230 nan 0.000 0.435 107 D N -0.368 120.036 120.400 0.007 0.000 2.117 107 D HA -0.194 4.446 4.640 0.000 0.000 0.197 107 D C 1.969 178.273 176.300 0.007 0.000 0.987 107 D CA 1.069 55.073 54.000 0.006 0.000 0.829 107 D CB -0.057 40.746 40.800 0.005 0.000 0.961 107 D HN 0.437 nan 8.370 nan 0.000 0.460 108 E N 0.855 121.060 120.200 0.008 0.000 2.077 108 E HA -0.121 4.229 4.350 0.000 0.000 0.193 108 E C 2.379 178.984 176.600 0.008 0.000 0.989 108 E CA 0.216 56.621 56.400 0.008 0.000 0.800 108 E CB -0.183 29.523 29.700 0.009 0.000 0.746 108 E HN 0.359 nan 8.360 nan 0.000 0.452 109 I N 0.819 121.395 120.570 0.009 0.000 2.315 109 I HA -0.211 3.959 4.170 0.000 0.000 0.248 109 I C 2.486 178.609 176.117 0.010 0.000 1.117 109 I CA 0.554 61.860 61.300 0.010 0.000 1.404 109 I CB 0.049 38.055 38.000 0.011 0.000 1.071 109 I HN 0.035 nan 8.210 nan 0.000 0.419 110 I N 0.625 121.201 120.570 0.009 0.000 2.286 110 I HA -0.284 3.886 4.170 0.000 0.000 0.248 110 I C 2.273 178.394 176.117 0.008 0.000 1.115 110 I CA 1.425 62.730 61.300 0.009 0.000 1.392 110 I CB -0.184 37.820 38.000 0.008 0.000 1.065 110 I HN 0.237 nan 8.210 nan 0.000 0.418 111 E N 0.703 120.907 120.200 0.007 0.000 2.106 111 E HA -0.193 4.157 4.350 0.000 0.000 0.192 111 E C 2.262 178.866 176.600 0.006 0.000 0.984 111 E CA 1.352 57.755 56.400 0.006 0.000 0.806 111 E CB -0.215 29.488 29.700 0.004 0.000 0.750 111 E HN 0.595 nan 8.360 nan 0.000 0.458 112 I N 1.203 121.777 120.570 0.007 0.000 2.226 112 I HA -0.244 3.926 4.170 0.000 0.000 0.245 112 I C 2.522 178.645 176.117 0.010 0.000 1.100 112 I CA 1.019 62.324 61.300 0.008 0.000 1.374 112 I CB -0.384 37.621 38.000 0.008 0.000 1.057 112 I HN -0.006 nan 8.210 nan 0.000 0.413 113 A N 0.699 123.526 122.820 0.012 0.000 1.933 113 A HA -0.247 4.073 4.320 0.000 0.000 0.218 113 A C 2.457 180.049 177.584 0.014 0.000 1.175 113 A CA 1.604 53.650 52.037 0.015 0.000 0.628 113 A CB -0.656 18.353 19.000 0.015 0.000 0.814 113 A HN 0.345 nan 8.150 nan 0.000 0.444 114 R N -0.644 119.862 120.500 0.010 0.000 2.081 114 R HA -0.196 4.144 4.340 0.000 0.000 0.235 114 R C 2.418 178.722 176.300 0.007 0.000 1.131 114 R CA 1.956 58.060 56.100 0.008 0.000 0.960 114 R CB -0.273 30.030 30.300 0.005 0.000 0.856 114 R HN 0.741 nan 8.270 nan 0.000 0.436 115 Q N -0.235 119.569 119.800 0.007 0.000 2.137 115 Q HA -0.079 4.261 4.340 0.000 0.000 0.198 115 Q C 2.033 178.039 176.000 0.010 0.000 0.960 115 Q CA 1.184 56.990 55.803 0.006 0.000 0.847 115 Q CB 0.117 28.858 28.738 0.005 0.000 0.915 115 Q HN 0.350 nan 8.270 nan 0.000 0.448 116 M N -0.381 119.227 119.600 0.013 0.000 2.296 116 M HA -0.093 4.387 4.480 0.000 0.000 0.265 116 M C 2.119 178.433 176.300 0.025 0.000 1.064 116 M CA 1.007 56.319 55.300 0.019 0.000 1.109 116 M CB -0.028 32.586 32.600 0.023 0.000 1.396 116 M HN 0.079 nan 8.290 nan 0.000 0.430 117 R N 1.018 121.530 120.500 0.021 0.000 2.159 117 R HA -0.195 4.145 4.340 0.000 0.000 0.237 117 R C 1.810 178.119 176.300 0.016 0.000 1.131 117 R CA 1.884 57.997 56.100 0.022 0.000 0.982 117 R CB -0.324 29.983 30.300 0.013 0.000 0.868 117 R HN 0.580 nan 8.270 nan 0.000 0.453 118 D N -0.348 120.058 120.400 0.011 0.000 2.123 118 D HA -0.190 4.450 4.640 0.000 0.000 0.200 118 D C 1.555 177.867 176.300 0.020 0.000 0.976 118 D CA 0.942 54.946 54.000 0.007 0.000 0.831 118 D CB -0.103 40.698 40.800 0.001 0.000 0.974 118 D HN 0.006 nan 8.370 nan 0.000 0.469 119 K N 0.912 121.330 120.400 0.029 0.000 2.097 119 K HA 0.044 4.364 4.320 0.000 0.000 0.205 119 K C 1.003 177.643 176.600 0.067 0.000 1.050 119 K CA 0.280 56.592 56.287 0.041 0.000 0.938 119 K CB -0.291 32.230 32.500 0.034 0.000 0.718 119 K HN 0.065 nan 8.250 nan 0.000 0.442 120 S N -1.280 114.464 115.700 0.073 0.000 2.652 120 S HA 0.182 4.652 4.470 0.000 0.000 0.270 120 S C 0.696 175.396 174.600 0.165 0.000 1.243 120 S CA -0.683 57.589 58.200 0.120 0.000 0.999 120 S CB 0.203 63.459 63.200 0.094 0.000 0.973 120 S HN 0.238 nan 8.310 nan 0.000 0.544 121 F N 2.652 122.605 119.950 0.006 0.000 2.367 121 F HA 0.246 4.773 4.527 0.000 0.000 0.298 121 F C 1.605 177.407 175.800 0.005 0.000 1.094 121 F CA 0.753 58.757 58.000 0.006 0.000 1.409 121 F CB -0.741 38.262 39.000 0.005 0.000 1.064 121 F HN 0.707 nan 8.300 nan 0.000 0.528 122 G N 0.862 109.832 108.800 0.283 0.000 2.349 122 G HA2 -0.156 3.804 3.960 0.000 0.000 0.232 122 G HA3 -0.156 3.804 3.960 0.000 0.000 0.232 122 G C 0.868 175.857 174.900 0.149 0.000 1.240 122 G CA -0.161 45.078 45.100 0.232 0.000 0.870 122 G HN 0.407 nan 8.290 nan 0.000 0.528 123 R N 0.634 121.224 120.500 0.149 0.000 2.062 123 R HA -0.020 4.320 4.340 0.000 0.000 0.231 123 R C 0.853 177.175 176.300 0.037 0.000 1.136 123 R CA 1.575 57.715 56.100 0.066 0.000 0.948 123 R CB -0.081 30.255 30.300 0.060 0.000 0.845 123 R HN 0.582 nan 8.270 nan 0.000 0.430 124 T N -0.199 114.382 114.554 0.045 0.000 2.950 124 T HA 0.234 4.584 4.350 0.000 0.000 0.288 124 T C 1.036 175.752 174.700 0.028 0.000 1.035 124 T CA -0.714 61.402 62.100 0.028 0.000 1.028 124 T CB 1.902 70.785 68.868 0.024 0.000 1.109 124 T HN 0.039 nan 8.240 nan 0.000 0.514 125 L N 0.974 122.208 121.223 0.019 0.000 2.046 125 L HA -0.080 4.260 4.340 0.000 0.000 0.208 125 L C 2.809 179.690 176.870 0.018 0.000 1.077 125 L CA 1.431 56.281 54.840 0.017 0.000 0.747 125 L CB -0.557 41.509 42.059 0.011 0.000 0.896 125 L HN 0.902 nan 8.230 nan 0.000 0.432 126 A N -1.436 121.394 122.820 0.017 0.000 1.972 126 A HA -0.239 4.081 4.320 0.000 0.000 0.219 126 A C 2.498 180.093 177.584 0.019 0.000 1.169 126 A CA 2.018 54.064 52.037 0.016 0.000 0.635 126 A CB -0.627 18.381 19.000 0.013 0.000 0.810 126 A HN 0.408 nan 8.150 nan 0.000 0.446 127 S N -0.640 115.075 115.700 0.026 0.000 2.368 127 S HA -0.111 4.359 4.470 0.000 0.000 0.224 127 S C 1.894 176.513 174.600 0.032 0.000 1.029 127 S CA 1.543 59.762 58.200 0.031 0.000 0.988 127 S CB -0.442 62.785 63.200 0.044 0.000 0.838 127 S HN 0.318 nan 8.310 nan 0.000 0.462 128 V N 2.240 122.175 119.914 0.035 0.000 2.407 128 V HA -0.143 3.977 4.120 0.000 0.000 0.248 128 V C 2.848 178.957 176.094 0.024 0.000 1.055 128 V CA 2.096 64.416 62.300 0.034 0.000 1.049 128 V CB -1.692 30.152 31.823 0.037 0.000 0.662 128 V HN 0.812 nan 8.190 nan 0.000 0.455 129 T N -1.722 112.844 114.554 0.020 0.000 2.788 129 T HA -0.189 4.161 4.350 0.000 0.000 0.268 129 T C 1.863 176.571 174.700 0.014 0.000 1.044 129 T CA 0.984 63.093 62.100 0.015 0.000 1.139 129 T CB -0.277 68.599 68.868 0.013 0.000 0.867 129 T HN 0.315 nan 8.240 nan 0.000 0.454 130 K N 1.564 121.972 120.400 0.014 0.000 2.057 130 K HA -0.009 4.311 4.320 0.000 0.000 0.206 130 K C 2.350 178.956 176.600 0.010 0.000 1.050 130 K CA 1.399 57.693 56.287 0.011 0.000 0.935 130 K CB -0.394 32.112 32.500 0.010 0.000 0.715 130 K HN 0.629 nan 8.250 nan 0.000 0.439 131 E N 0.611 120.818 120.200 0.013 0.000 2.077 131 E HA -0.171 4.179 4.350 0.000 0.000 0.193 131 E C 2.002 178.608 176.600 0.010 0.000 0.989 131 E CA 0.774 57.180 56.400 0.010 0.000 0.800 131 E CB -0.218 29.491 29.700 0.016 0.000 0.746 131 E HN 0.085 nan 8.360 nan 0.000 0.452 132 I N 1.419 121.997 120.570 0.013 0.000 2.315 132 I HA -0.206 3.964 4.170 0.000 0.000 0.248 132 I C 1.990 178.114 176.117 0.011 0.000 1.117 132 I CA 0.959 62.267 61.300 0.012 0.000 1.404 132 I CB -0.258 37.750 38.000 0.014 0.000 1.071 132 I HN 0.146 nan 8.210 nan 0.000 0.419 133 L N 0.196 121.426 121.223 0.011 0.000 2.046 133 L HA -0.095 4.245 4.340 0.000 0.000 0.208 133 L C 2.297 179.172 176.870 0.008 0.000 1.077 133 L CA 2.103 56.949 54.840 0.010 0.000 0.747 133 L CB -1.668 40.397 42.059 0.009 0.000 0.896 133 L HN 0.397 nan 8.230 nan 0.000 0.432 134 G N -1.074 107.730 108.800 0.006 0.000 2.422 134 G HA2 -0.260 3.700 3.960 0.000 0.000 0.218 134 G HA3 -0.260 3.700 3.960 0.000 0.000 0.218 134 G C 1.453 176.356 174.900 0.005 0.000 1.146 134 G CA 1.172 46.274 45.100 0.004 0.000 0.769 134 G HN 0.413 nan 8.290 nan 0.000 0.547 135 T N 1.551 116.109 114.554 0.006 0.000 2.821 135 T HA 0.063 4.413 4.350 0.000 0.000 0.267 135 T C 2.785 177.493 174.700 0.014 0.000 1.046 135 T CA 1.367 63.472 62.100 0.008 0.000 1.139 135 T CB -0.266 68.606 68.868 0.008 0.000 0.871 135 T HN 0.365 nan 8.240 nan 0.000 0.454 136 A N 1.257 124.087 122.820 0.016 0.000 1.930 136 A HA -0.087 4.233 4.320 0.000 0.000 0.217 136 A C 2.292 179.890 177.584 0.023 0.000 1.175 136 A CA 1.131 53.182 52.037 0.023 0.000 0.627 136 A CB -0.466 18.547 19.000 0.021 0.000 0.815 136 A HN 0.489 nan 8.150 nan 0.000 0.443 137 Q N 0.336 120.144 119.800 0.014 0.000 2.187 137 Q HA -0.010 4.330 4.340 0.000 0.000 0.199 137 Q C 1.104 177.109 176.000 0.008 0.000 0.957 137 Q CA 0.920 56.728 55.803 0.009 0.000 0.857 137 Q CB -0.064 28.676 28.738 0.004 0.000 0.929 137 Q HN 0.770 nan 8.270 nan 0.000 0.453 138 S N 0.000 115.706 115.700 0.011 0.000 2.498 138 S HA 0.000 4.470 4.470 0.000 0.000 0.327 138 S CA 0.000 58.206 58.200 0.009 0.000 1.107 138 S CB 0.000 63.204 63.200 0.007 0.000 0.593 138 S HN 0.000 nan 8.310 nan 0.000 0.517