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 1s5z_1_C DATA FIRST_RESID 6 DATA SEQUENCE VNKERTFLAV KPDGVARGLV GEIIARYEKK GFVLVGLKQL VPTKDLAESH DATA SEQUENCE YAEHKERPFF GGLVSFITSG PVVAMVFEGK GVVASARLMI GVTNPLASAP DATA SEQUENCE GSIRGDFGVD VGRNIIHGSD SVESANREIA LWFKPEELLT EVKPNPNLYE 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.048 176.094 -0.077 0.000 1.182 6 V CA 0.000 62.269 62.300 -0.052 0.000 1.235 6 V CB 0.000 31.797 31.823 -0.044 0.000 1.184 7 N N 3.092 121.691 118.700 -0.168 0.000 2.434 7 N HA 0.109 4.852 4.740 0.005 0.000 0.196 7 N C 0.768 176.195 175.510 -0.138 0.000 1.183 7 N CA 0.093 52.980 53.050 -0.272 0.000 0.849 7 N CB 0.225 38.261 38.487 -0.752 0.000 0.992 7 N HN 0.448 nan 8.380 nan 0.000 0.460 8 K N 0.797 121.149 120.400 -0.080 0.000 2.358 8 K HA 0.089 4.412 4.320 0.005 0.000 0.197 8 K C 0.321 176.907 176.600 -0.024 0.000 1.025 8 K CA -0.096 56.166 56.287 -0.042 0.000 1.104 8 K CB 0.497 32.972 32.500 -0.041 0.000 0.855 8 K HN 0.384 nan 8.250 nan 0.000 0.531 9 E N 1.443 121.631 120.200 -0.020 0.000 2.442 9 E HA -0.035 4.318 4.350 0.005 0.000 0.262 9 E C -0.599 175.981 176.600 -0.034 0.000 1.004 9 E CA 0.407 56.795 56.400 -0.021 0.000 0.928 9 E CB 0.580 30.271 29.700 -0.015 0.000 0.937 9 E HN 0.015 nan 8.360 nan 0.000 0.446 10 R N 1.818 122.292 120.500 -0.043 0.000 2.837 10 R HA 0.477 4.820 4.340 0.005 0.000 0.271 10 R C -0.827 175.437 176.300 -0.061 0.000 0.993 10 R CA -0.826 55.237 56.100 -0.060 0.000 0.931 10 R CB 2.305 32.573 30.300 -0.053 0.000 1.206 10 R HN 0.491 nan 8.270 nan 0.000 0.474 11 T N 0.432 114.939 114.554 -0.078 0.000 2.896 11 T HA 0.505 4.858 4.350 0.005 0.000 0.297 11 T C -1.814 172.886 174.700 0.001 0.000 1.108 11 T CA -0.565 61.505 62.100 -0.049 0.000 1.004 11 T CB 1.074 69.861 68.868 -0.136 0.000 1.159 11 T HN 0.354 nan 8.240 nan 0.000 0.499 12 F N 4.222 124.124 119.950 -0.079 0.000 2.415 12 F HA 0.768 5.299 4.527 0.006 0.000 0.348 12 F C -1.479 174.276 175.800 -0.075 0.000 1.119 12 F CA -0.996 56.964 58.000 -0.066 0.000 1.069 12 F CB 0.550 39.550 39.000 -0.000 0.000 1.124 12 F HN 0.405 nan 8.300 nan 0.000 0.472 13 L N 5.785 126.451 121.223 -0.929 0.000 2.381 13 L HA 0.867 5.210 4.340 0.005 0.000 0.268 13 L C -0.918 175.377 176.870 -0.959 0.000 0.997 13 L CA -1.094 53.297 54.840 -0.749 0.000 0.818 13 L CB 2.032 43.823 42.059 -0.448 0.000 1.310 13 L HN 0.771 nan 8.230 nan 0.000 0.416 14 A N 2.435 124.885 122.820 -0.617 0.000 2.408 14 A HA 0.681 5.004 4.320 0.005 0.000 0.295 14 A C -1.013 176.470 177.584 -0.169 0.000 1.040 14 A CA -0.471 51.281 52.037 -0.474 0.000 0.707 14 A CB 1.680 20.293 19.000 -0.645 0.000 1.235 14 A HN 0.336 nan 8.150 nan 0.000 0.418 15 V N 4.049 123.901 119.914 -0.102 0.000 2.405 15 V HA 0.124 4.247 4.120 0.005 0.000 0.264 15 V C 0.682 176.774 176.094 -0.003 0.000 1.048 15 V CA -0.067 62.221 62.300 -0.020 0.000 0.966 15 V CB 0.393 32.210 31.823 -0.009 0.000 1.015 15 V HN 0.891 nan 8.190 nan 0.000 0.477 16 K N 5.691 126.122 120.400 0.053 0.000 2.149 16 K HA 0.175 4.498 4.320 0.005 0.000 0.245 16 K C -1.442 175.172 176.600 0.023 0.000 1.024 16 K CA -1.279 55.054 56.287 0.077 0.000 0.899 16 K CB 0.321 32.951 32.500 0.217 0.000 1.038 16 K HN 0.269 nan 8.250 nan 0.000 0.496 17 P HA -0.259 nan 4.420 nan 0.000 0.217 17 P C 0.468 177.749 177.300 -0.032 0.000 1.151 17 P CA 1.572 64.546 63.100 -0.211 0.000 0.849 17 P CB 0.070 31.387 31.700 -0.640 0.000 0.787 18 D N -1.426 119.085 120.400 0.185 0.000 2.149 18 D HA -0.077 4.566 4.640 0.005 0.000 0.201 18 D C 2.223 178.589 176.300 0.110 0.000 0.972 18 D CA 1.616 55.766 54.000 0.250 0.000 0.835 18 D CB -1.542 39.474 40.800 0.360 0.000 0.966 18 D HN 0.156 nan 8.370 nan 0.000 0.476 19 G N 0.952 109.804 108.800 0.086 0.000 2.402 19 G HA2 -0.153 3.810 3.960 0.005 0.000 0.216 19 G HA3 -0.153 3.810 3.960 0.005 0.000 0.216 19 G C 1.890 176.783 174.900 -0.011 0.000 1.162 19 G CA 1.057 46.170 45.100 0.022 0.000 0.777 19 G HN 0.292 nan 8.290 nan 0.000 0.539 20 V N 1.476 121.388 119.914 -0.003 0.000 2.358 20 V HA -0.057 4.066 4.120 0.005 0.000 0.246 20 V C 3.288 179.373 176.094 -0.014 0.000 1.047 20 V CA 1.827 64.118 62.300 -0.016 0.000 1.035 20 V CB -0.777 31.034 31.823 -0.019 0.000 0.658 20 V HN 0.442 nan 8.190 nan 0.000 0.452 21 A N 0.076 122.895 122.820 -0.002 0.000 2.019 21 A HA -0.177 4.146 4.320 0.005 0.000 0.219 21 A C 2.266 179.852 177.584 0.003 0.000 1.164 21 A CA 1.467 53.507 52.037 0.006 0.000 0.644 21 A CB -0.413 18.604 19.000 0.027 0.000 0.805 21 A HN 0.544 nan 8.150 nan 0.000 0.449 22 R N -1.280 119.217 120.500 -0.004 0.000 2.317 22 R HA 0.242 4.585 4.340 0.005 0.000 0.208 22 R C 0.919 177.186 176.300 -0.056 0.000 0.914 22 R CA 0.433 56.520 56.100 -0.021 0.000 1.060 22 R CB -0.013 30.275 30.300 -0.021 0.000 1.015 22 R HN 0.617 nan 8.270 nan 0.000 0.498 23 G N 1.538 110.306 108.800 -0.054 0.000 2.256 23 G HA2 -0.236 3.727 3.960 0.005 0.000 0.272 23 G HA3 -0.236 3.727 3.960 0.005 0.000 0.272 23 G C 0.269 175.100 174.900 -0.116 0.000 1.076 23 G CA -0.146 44.915 45.100 -0.065 0.000 0.882 23 G HN 0.319 nan 8.290 nan 0.000 0.497 24 L N -0.568 120.571 121.223 -0.141 0.000 2.808 24 L HA 0.172 4.515 4.340 0.005 0.000 0.246 24 L C 2.431 179.229 176.870 -0.120 0.000 1.153 24 L CA -0.239 54.468 54.840 -0.222 0.000 0.956 24 L CB 0.357 42.213 42.059 -0.339 0.000 1.270 24 L HN 0.211 nan 8.230 nan 0.000 0.528 25 V N 0.832 120.711 119.914 -0.059 0.000 2.255 25 V HA -0.224 3.899 4.120 0.005 0.000 0.247 25 V C 2.609 178.710 176.094 0.012 0.000 1.051 25 V CA 2.446 64.740 62.300 -0.011 0.000 1.018 25 V CB -0.981 30.842 31.823 -0.000 0.000 0.641 25 V HN 0.590 nan 8.190 nan 0.000 0.445 26 G N -0.371 108.430 108.800 0.001 0.000 2.421 26 G HA2 -0.320 3.643 3.960 0.005 0.000 0.216 26 G HA3 -0.320 3.643 3.960 0.005 0.000 0.216 26 G C 1.476 176.388 174.900 0.021 0.000 1.171 26 G CA 1.107 46.219 45.100 0.020 0.000 0.775 26 G HN 0.558 nan 8.290 nan 0.000 0.543 27 E N 0.860 121.049 120.200 -0.018 0.000 2.049 27 E HA -0.158 4.195 4.350 0.005 0.000 0.198 27 E C 2.384 178.995 176.600 0.018 0.000 1.007 27 E CA 1.284 57.676 56.400 -0.013 0.000 0.809 27 E CB -0.484 29.156 29.700 -0.100 0.000 0.749 27 E HN 0.511 nan 8.360 nan 0.000 0.450 28 I N 0.168 120.750 120.570 0.020 0.000 2.142 28 I HA -0.258 3.915 4.170 0.005 0.000 0.240 28 I C 2.480 178.696 176.117 0.166 0.000 1.078 28 I CA 1.259 62.610 61.300 0.086 0.000 1.343 28 I CB -0.329 37.739 38.000 0.113 0.000 1.046 28 I HN 0.175 nan 8.210 nan 0.000 0.405 29 I N 0.871 121.555 120.570 0.189 0.000 2.194 29 I HA -0.335 3.838 4.170 0.005 0.000 0.246 29 I C 2.778 179.018 176.117 0.205 0.000 1.093 29 I CA 1.456 62.926 61.300 0.283 0.000 1.355 29 I CB -0.506 37.637 38.000 0.238 0.000 1.046 29 I HN 0.225 nan 8.210 nan 0.000 0.413 30 A N 0.747 123.630 122.820 0.106 0.000 1.933 30 A HA -0.204 4.119 4.320 0.005 0.000 0.218 30 A C 2.385 179.962 177.584 -0.012 0.000 1.175 30 A CA 1.429 53.499 52.037 0.055 0.000 0.628 30 A CB -0.534 18.486 19.000 0.033 0.000 0.814 30 A HN 0.335 nan 8.150 nan 0.000 0.444 31 R N -1.890 118.563 120.500 -0.079 0.000 2.081 31 R HA -0.152 4.191 4.340 0.005 0.000 0.235 31 R C 1.946 178.050 176.300 -0.327 0.000 1.131 31 R CA 1.824 57.788 56.100 -0.228 0.000 0.960 31 R CB -0.474 29.620 30.300 -0.343 0.000 0.856 31 R HN 0.663 nan 8.270 nan 0.000 0.436 32 Y N 0.887 121.077 120.300 -0.183 0.000 2.314 32 Y HA -0.090 4.464 4.550 0.005 0.000 0.293 32 Y C 2.182 177.949 175.900 -0.223 0.000 1.129 32 Y CA 0.952 58.844 58.100 -0.347 0.000 1.201 32 Y CB -0.102 37.734 38.460 -1.039 0.000 0.999 32 Y HN 0.111 nan 8.280 nan 0.000 0.541 33 E N 0.284 120.515 120.200 0.052 0.000 2.047 33 E HA -0.195 4.158 4.350 0.005 0.000 0.191 33 E C 1.967 178.572 176.600 0.008 0.000 0.987 33 E CA 1.192 57.663 56.400 0.119 0.000 0.799 33 E CB -0.109 29.678 29.700 0.146 0.000 0.752 33 E HN 0.443 nan 8.360 nan 0.000 0.449 34 K N 0.811 121.186 120.400 -0.042 0.000 2.147 34 K HA -0.180 4.143 4.320 0.005 0.000 0.205 34 K C 2.102 178.617 176.600 -0.142 0.000 1.049 34 K CA 1.061 57.300 56.287 -0.080 0.000 0.936 34 K CB -0.060 32.390 32.500 -0.083 0.000 0.722 34 K HN -0.136 nan 8.250 nan 0.000 0.446 35 K N -0.073 120.207 120.400 -0.200 0.000 2.148 35 K HA -0.123 4.200 4.320 0.005 0.000 0.204 35 K C 1.106 177.442 176.600 -0.440 0.000 1.050 35 K CA 1.742 57.831 56.287 -0.331 0.000 0.942 35 K CB 0.077 32.339 32.500 -0.396 0.000 0.724 35 K HN 0.300 nan 8.250 nan 0.000 0.446 36 G N -1.964 106.643 108.800 -0.322 0.000 2.229 36 G HA2 -0.162 3.801 3.960 0.005 0.000 0.189 36 G HA3 -0.162 3.801 3.960 0.005 0.000 0.189 36 G C -0.202 174.624 174.900 -0.123 0.000 1.000 36 G CA -0.170 44.770 45.100 -0.267 0.000 0.663 36 G HN 0.110 nan 8.290 nan 0.000 0.493 37 F N 1.239 121.244 119.950 0.091 0.000 2.471 37 F HA 0.546 5.075 4.527 0.005 0.000 0.353 37 F C 1.000 177.016 175.800 0.359 0.000 1.113 37 F CA -0.839 57.283 58.000 0.205 0.000 1.262 37 F CB 1.272 40.351 39.000 0.133 0.000 1.146 37 F HN -0.044 nan 8.300 nan 0.000 0.578 38 V N 4.749 124.997 119.914 0.557 0.000 2.439 38 V HA 0.192 4.315 4.120 0.005 0.000 0.282 38 V C -0.216 175.975 176.094 0.161 0.000 1.039 38 V CA -0.915 61.590 62.300 0.341 0.000 0.913 38 V CB 1.445 33.383 31.823 0.192 0.000 0.983 38 V HN 0.504 nan 8.190 nan 0.000 0.460 39 L N 5.922 127.096 121.223 -0.082 0.000 2.433 39 L HA 0.251 4.594 4.340 0.005 0.000 0.275 39 L C 0.645 177.318 176.870 -0.329 0.000 1.128 39 L CA 0.875 55.352 54.840 -0.605 0.000 0.875 39 L CB 1.107 42.898 42.059 -0.447 0.000 1.171 39 L HN 0.501 nan 8.230 nan 0.000 0.463 40 V N 4.262 123.950 119.914 -0.377 0.000 3.605 40 V HA 0.496 4.620 4.120 0.005 0.000 0.284 40 V C 0.782 176.700 176.094 -0.293 0.000 1.386 40 V CA 0.441 62.593 62.300 -0.247 0.000 1.053 40 V CB 0.062 31.771 31.823 -0.190 0.000 0.857 40 V HN 0.888 nan 8.190 nan 0.000 0.436 41 G N 0.454 109.010 108.800 -0.407 0.000 2.766 41 G HA2 0.631 4.595 3.960 0.005 0.000 0.297 41 G HA3 0.631 4.595 3.960 0.005 0.000 0.297 41 G C -2.221 172.540 174.900 -0.231 0.000 1.431 41 G CA -0.402 44.433 45.100 -0.442 0.000 1.042 41 G HN 0.043 nan 8.290 nan 0.000 0.542 42 L N 1.192 122.495 121.223 0.134 0.000 2.592 42 L HA 0.895 5.238 4.340 0.005 0.000 0.258 42 L C -1.204 175.810 176.870 0.241 0.000 0.926 42 L CA -0.635 54.315 54.840 0.184 0.000 0.885 42 L CB 2.068 44.136 42.059 0.016 0.000 1.380 42 L HN 0.971 nan 8.230 nan 0.000 0.415 43 K N 3.059 123.572 120.400 0.189 0.000 2.653 43 K HA 0.400 4.723 4.320 0.005 0.000 0.274 43 K C -2.069 174.562 176.600 0.051 0.000 0.974 43 K CA -0.920 55.421 56.287 0.090 0.000 0.868 43 K CB 1.211 33.739 32.500 0.046 0.000 1.408 43 K HN 0.663 nan 8.250 nan 0.000 0.397 44 Q N 3.309 123.127 119.800 0.029 0.000 2.282 44 Q HA 0.732 5.075 4.340 0.005 0.000 0.260 44 Q C -1.140 174.866 176.000 0.011 0.000 0.964 44 Q CA -0.880 54.936 55.803 0.022 0.000 0.880 44 Q CB 1.236 29.982 28.738 0.014 0.000 1.286 44 Q HN 0.682 nan 8.270 nan 0.000 0.445 45 L N -0.409 120.825 121.223 0.020 0.000 2.671 45 L HA 0.679 5.022 4.340 0.005 0.000 0.259 45 L C -1.501 175.372 176.870 0.004 0.000 1.021 45 L CA -1.270 53.572 54.840 0.002 0.000 0.871 45 L CB 1.643 43.695 42.059 -0.011 0.000 1.472 45 L HN 0.319 nan 8.230 nan 0.000 0.410 46 V N 1.467 121.367 119.914 -0.025 0.000 2.294 46 V HA 0.391 4.514 4.120 0.005 0.000 0.272 46 V C -2.022 174.036 176.094 -0.059 0.000 1.027 46 V CA -1.285 60.993 62.300 -0.036 0.000 0.823 46 V CB 0.613 32.410 31.823 -0.044 0.000 1.030 46 V HN 0.650 nan 8.190 nan 0.000 0.457 47 P HA 0.102 nan 4.420 nan 0.000 0.264 47 P C 0.409 177.628 177.300 -0.135 0.000 1.183 47 P CA 0.302 63.315 63.100 -0.146 0.000 0.763 47 P CB 0.304 31.930 31.700 -0.123 0.000 0.807 48 T N -0.703 113.747 114.554 -0.173 0.000 2.816 48 T HA 0.203 4.556 4.350 0.005 0.000 0.282 48 T C 1.192 175.826 174.700 -0.111 0.000 0.993 48 T CA -0.694 61.332 62.100 -0.124 0.000 0.994 48 T CB 1.032 69.824 68.868 -0.126 0.000 1.025 48 T HN 0.334 nan 8.240 nan 0.000 0.529 49 K N 0.538 120.896 120.400 -0.070 0.000 2.057 49 K HA -0.180 4.143 4.320 0.005 0.000 0.207 49 K C 1.659 178.236 176.600 -0.037 0.000 1.049 49 K CA 2.004 58.266 56.287 -0.042 0.000 0.931 49 K CB -0.383 32.106 32.500 -0.020 0.000 0.714 49 K HN 0.780 nan 8.250 nan 0.000 0.440 50 D N 1.226 121.593 120.400 -0.055 0.000 2.117 50 D HA -0.217 4.426 4.640 0.005 0.000 0.197 50 D C 2.130 178.372 176.300 -0.097 0.000 0.987 50 D CA 0.829 54.798 54.000 -0.051 0.000 0.829 50 D CB -0.504 40.258 40.800 -0.063 0.000 0.961 50 D HN 0.227 nan 8.370 nan 0.000 0.460 51 L N 1.461 122.568 121.223 -0.193 0.000 2.017 51 L HA -0.037 4.306 4.340 0.005 0.000 0.208 51 L C 2.448 179.162 176.870 -0.260 0.000 1.073 51 L CA 2.020 56.650 54.840 -0.350 0.000 0.745 51 L CB -1.001 40.710 42.059 -0.579 0.000 0.894 51 L HN 0.058 nan 8.230 nan 0.000 0.432 52 A N -0.612 122.115 122.820 -0.156 0.000 1.865 52 A HA -0.265 4.058 4.320 0.005 0.000 0.217 52 A C 2.192 179.869 177.584 0.156 0.000 1.191 52 A CA 2.069 54.115 52.037 0.015 0.000 0.623 52 A CB -0.797 18.228 19.000 0.042 0.000 0.826 52 A HN 0.642 nan 8.150 nan 0.000 0.444 53 E N -0.750 119.531 120.200 0.134 0.000 2.150 53 E HA -0.124 4.229 4.350 0.005 0.000 0.193 53 E C 2.245 179.033 176.600 0.315 0.000 0.985 53 E CA 1.062 57.656 56.400 0.323 0.000 0.814 53 E CB -0.130 29.757 29.700 0.310 0.000 0.752 53 E HN 0.608 nan 8.360 nan 0.000 0.466 54 S N 0.001 115.782 115.700 0.134 0.000 2.371 54 S HA -0.194 4.279 4.470 0.005 0.000 0.224 54 S C 1.978 176.629 174.600 0.085 0.000 1.029 54 S CA 1.292 59.537 58.200 0.074 0.000 0.978 54 S CB -0.192 62.993 63.200 -0.025 0.000 0.833 54 S HN 0.387 nan 8.310 nan 0.000 0.466 55 H N -0.280 118.764 119.070 -0.044 0.000 2.319 55 H HA -0.075 4.484 4.556 0.005 0.000 0.299 55 H C 0.437 175.723 175.328 -0.071 0.000 1.092 55 H CA 2.191 58.185 56.048 -0.089 0.000 1.302 55 H CB -0.305 29.358 29.762 -0.165 0.000 1.373 55 H HN 0.511 nan 8.280 nan 0.000 0.497 56 Y N 0.012 120.457 120.300 0.242 0.000 2.718 56 Y HA 0.406 4.959 4.550 0.005 0.000 0.322 56 Y C 1.794 177.924 175.900 0.384 0.000 1.122 56 Y CA 0.123 58.421 58.100 0.330 0.000 1.348 56 Y CB -0.507 38.259 38.460 0.509 0.000 1.174 56 Y HN 0.382 nan 8.280 nan 0.000 0.523 57 A N 0.511 123.494 122.820 0.272 0.000 1.940 57 A HA -0.274 4.049 4.320 0.005 0.000 0.219 57 A C 2.204 179.800 177.584 0.021 0.000 1.176 57 A CA 2.030 54.144 52.037 0.128 0.000 0.631 57 A CB -0.429 18.600 19.000 0.047 0.000 0.814 57 A HN 0.674 nan 8.150 nan 0.000 0.446 58 E N -1.223 118.958 120.200 -0.032 0.000 2.333 58 E HA -0.225 4.128 4.350 0.005 0.000 0.198 58 E C 0.838 177.339 176.600 -0.164 0.000 1.007 58 E CA 1.338 57.646 56.400 -0.153 0.000 0.845 58 E CB -0.410 29.135 29.700 -0.258 0.000 0.766 58 E HN 0.767 nan 8.360 nan 0.000 0.507 59 H N 0.927 120.127 119.070 0.216 0.000 2.594 59 H HA 0.136 4.695 4.556 0.006 0.000 0.279 59 H C 1.432 176.663 175.328 -0.161 0.000 1.042 59 H CA 0.687 56.876 56.048 0.236 0.000 1.177 59 H CB 0.400 30.557 29.762 0.658 0.000 1.524 59 H HN 0.352 nan 8.280 nan 0.000 0.537 60 K N 1.345 121.487 120.400 -0.431 0.000 2.228 60 K HA -0.167 4.156 4.320 0.005 0.000 0.205 60 K C 0.426 176.558 176.600 -0.780 0.000 1.045 60 K CA 1.546 57.118 56.287 -1.190 0.000 0.931 60 K CB -0.033 32.093 32.500 -0.622 0.000 0.727 60 K HN 0.246 nan 8.250 nan 0.000 0.458 61 E N 0.899 120.870 120.200 -0.381 0.000 2.723 61 E HA 0.183 4.536 4.350 0.005 0.000 0.219 61 E C -0.774 175.688 176.600 -0.229 0.000 1.060 61 E CA -0.412 55.837 56.400 -0.251 0.000 1.291 61 E CB 0.673 30.276 29.700 -0.162 0.000 1.265 61 E HN 0.141 nan 8.360 nan 0.000 0.438 62 R N 0.370 120.681 120.500 -0.315 0.000 2.892 62 R HA 0.288 4.631 4.340 0.005 0.000 0.265 62 R C -1.702 174.334 176.300 -0.441 0.000 1.025 62 R CA -1.859 53.929 56.100 -0.520 0.000 0.982 62 R CB 0.478 30.064 30.300 -1.189 0.000 1.185 62 R HN -0.090 nan 8.270 nan 0.000 0.484 63 P HA -0.092 nan 4.420 nan 0.000 0.222 63 P C 0.606 177.850 177.300 -0.094 0.000 1.153 63 P CA 1.141 64.135 63.100 -0.177 0.000 0.798 63 P CB 0.166 31.810 31.700 -0.094 0.000 0.796 64 F N -2.863 117.113 119.950 0.043 0.000 2.789 64 F HA 0.209 4.740 4.527 0.006 0.000 0.300 64 F C 1.919 177.723 175.800 0.008 0.000 1.132 64 F CA -1.101 56.895 58.000 -0.007 0.000 1.404 64 F CB -1.775 37.182 39.000 -0.071 0.000 1.114 64 F HN -0.260 nan 8.300 nan 0.000 0.584 65 F N 2.639 122.567 119.950 -0.035 0.000 2.011 65 F HA -0.024 4.507 4.527 0.006 0.000 0.296 65 F C 2.558 178.400 175.800 0.070 0.000 1.144 65 F CA 2.038 60.078 58.000 0.067 0.000 1.185 65 F CB -0.991 38.001 39.000 -0.013 0.000 0.961 65 F HN 0.092 nan 8.300 nan 0.000 0.485 66 G N -0.663 108.167 108.800 0.049 0.000 2.545 66 G HA2 -0.307 3.656 3.960 0.005 0.000 0.222 66 G HA3 -0.307 3.656 3.960 0.005 0.000 0.222 66 G C 1.874 176.729 174.900 -0.074 0.000 1.126 66 G CA 0.991 46.056 45.100 -0.058 0.000 0.754 66 G HN 0.743 nan 8.290 nan 0.000 0.583 67 G N 0.541 109.334 108.800 -0.011 0.000 2.408 67 G HA2 -0.077 3.887 3.960 0.005 0.000 0.217 67 G HA3 -0.077 3.887 3.960 0.005 0.000 0.217 67 G C 1.793 176.687 174.900 -0.010 0.000 1.150 67 G CA 0.673 45.776 45.100 0.006 0.000 0.776 67 G HN 0.441 nan 8.290 nan 0.000 0.542 68 L N 0.262 121.427 121.223 -0.097 0.000 2.056 68 L HA -0.059 4.284 4.340 0.005 0.000 0.207 68 L C 2.971 179.807 176.870 -0.058 0.000 1.078 68 L CA 0.404 55.139 54.840 -0.174 0.000 0.749 68 L CB -0.470 41.241 42.059 -0.580 0.000 0.901 68 L HN 0.082 nan 8.230 nan 0.000 0.433 69 V N -0.881 118.927 119.914 -0.176 0.000 2.343 69 V HA -0.255 3.868 4.120 0.005 0.000 0.247 69 V C 2.586 178.682 176.094 0.004 0.000 1.051 69 V CA 1.959 64.207 62.300 -0.086 0.000 1.036 69 V CB -0.358 31.287 31.823 -0.296 0.000 0.654 69 V HN 0.362 nan 8.190 nan 0.000 0.451 70 S N -0.287 115.415 115.700 0.004 0.000 2.356 70 S HA -0.190 4.283 4.470 0.005 0.000 0.223 70 S C 1.799 176.461 174.600 0.103 0.000 1.032 70 S CA 1.929 60.157 58.200 0.047 0.000 1.005 70 S CB -0.452 62.781 63.200 0.055 0.000 0.867 70 S HN 0.569 nan 8.310 nan 0.000 0.449 71 F N 1.826 121.777 119.950 0.001 0.000 2.113 71 F HA 0.056 4.586 4.527 0.004 0.000 0.297 71 F C 1.960 177.794 175.800 0.056 0.000 1.103 71 F CA 0.893 58.907 58.000 0.023 0.000 1.248 71 F CB -0.430 38.581 39.000 0.018 0.000 0.999 71 F HN 0.115 nan 8.300 nan 0.000 0.475 72 I N 0.079 120.700 120.570 0.085 0.000 2.700 72 I HA -0.240 3.933 4.170 0.005 0.000 0.261 72 I C 1.529 177.621 176.117 -0.042 0.000 1.219 72 I CA 1.828 63.148 61.300 0.033 0.000 1.463 72 I CB -0.312 37.858 38.000 0.283 0.000 1.092 72 I HN 0.400 nan 8.210 nan 0.000 0.452 73 T N -3.700 110.827 114.554 -0.045 0.000 3.092 73 T HA 0.107 4.460 4.350 0.005 0.000 0.258 73 T C 1.495 176.144 174.700 -0.085 0.000 1.031 73 T CA 0.328 62.394 62.100 -0.057 0.000 0.925 73 T CB -0.157 68.690 68.868 -0.035 0.000 1.036 73 T HN 0.376 nan 8.240 nan 0.000 0.544 74 S N 0.035 115.646 115.700 -0.148 0.000 2.558 74 S HA 0.547 5.020 4.470 0.005 0.000 0.217 74 S C 1.028 175.540 174.600 -0.148 0.000 0.975 74 S CA 0.044 58.162 58.200 -0.136 0.000 0.912 74 S CB -0.023 63.092 63.200 -0.142 0.000 0.776 74 S HN 0.890 nan 8.310 nan 0.000 0.526 75 G N 1.109 109.806 108.800 -0.172 0.000 2.488 75 G HA2 0.517 4.480 3.960 0.005 0.000 0.301 75 G HA3 0.517 4.480 3.960 0.005 0.000 0.301 75 G C -3.512 171.328 174.900 -0.101 0.000 1.339 75 G CA -1.104 43.920 45.100 -0.127 0.000 0.803 75 G HN 0.051 nan 8.290 nan 0.000 0.482 76 P HA 0.417 nan 4.420 nan 0.000 0.269 76 P C -0.635 176.644 177.300 -0.035 0.000 1.209 76 P CA -0.033 63.043 63.100 -0.039 0.000 0.776 76 P CB 1.733 33.417 31.700 -0.027 0.000 0.876 77 V N 3.252 123.167 119.914 0.003 0.000 2.735 77 V HA 0.237 4.360 4.120 0.005 0.000 0.310 77 V C 0.067 176.176 176.094 0.025 0.000 1.061 77 V CA -0.820 61.491 62.300 0.018 0.000 0.913 77 V CB 2.610 34.483 31.823 0.083 0.000 1.005 77 V HN 0.236 nan 8.190 nan 0.000 0.428 78 V N 3.992 123.904 119.914 -0.004 0.000 2.294 78 V HA 0.636 4.759 4.120 0.005 0.000 0.272 78 V C 0.510 176.580 176.094 -0.040 0.000 1.027 78 V CA -0.424 61.876 62.300 0.001 0.000 0.823 78 V CB 1.184 33.010 31.823 0.005 0.000 1.030 78 V HN 0.976 nan 8.190 nan 0.000 0.457 79 A N 7.733 130.557 122.820 0.006 0.000 2.327 79 A HA 0.967 5.291 4.320 0.005 0.000 0.283 79 A C -0.174 177.529 177.584 0.199 0.000 1.127 79 A CA -0.367 51.665 52.037 -0.009 0.000 0.810 79 A CB 0.681 19.781 19.000 0.167 0.000 1.066 79 A HN 0.934 nan 8.150 nan 0.000 0.492 80 M N 0.665 120.281 119.600 0.026 0.000 2.644 80 M HA 0.739 5.222 4.480 0.005 0.000 0.273 80 M C -1.765 174.388 176.300 -0.245 0.000 1.253 80 M CA -0.860 54.415 55.300 -0.041 0.000 0.852 80 M CB 1.995 34.511 32.600 -0.140 0.000 1.708 80 M HN 0.222 nan 8.290 nan 0.000 0.471 81 V N 1.493 121.142 119.914 -0.442 0.000 2.623 81 V HA 0.624 4.747 4.120 0.005 0.000 0.304 81 V C -1.593 174.208 176.094 -0.488 0.000 1.054 81 V CA -0.312 61.755 62.300 -0.388 0.000 0.882 81 V CB 2.044 33.585 31.823 -0.470 0.000 1.002 81 V HN 0.723 nan 8.190 nan 0.000 0.424 82 F N 2.303 122.105 119.950 -0.247 0.000 2.522 82 F HA 0.627 5.157 4.527 0.005 0.000 0.324 82 F C 0.256 175.945 175.800 -0.187 0.000 1.077 82 F CA -0.477 57.402 58.000 -0.201 0.000 0.944 82 F CB 2.009 40.839 39.000 -0.283 0.000 1.175 82 F HN 0.491 nan 8.300 nan 0.000 0.468 83 E N 1.377 121.655 120.200 0.130 0.000 2.222 83 E HA 0.728 5.081 4.350 0.005 0.000 0.267 83 E C -0.719 176.032 176.600 0.252 0.000 0.884 83 E CA -0.684 55.769 56.400 0.088 0.000 0.764 83 E CB 2.058 31.788 29.700 0.051 0.000 1.169 83 E HN 0.857 nan 8.360 nan 0.000 0.413 84 G N 2.763 111.690 108.800 0.212 0.000 2.325 84 G HA2 0.042 4.005 3.960 0.005 0.000 0.297 84 G HA3 0.042 4.005 3.960 0.005 0.000 0.297 84 G C -1.500 173.593 174.900 0.321 0.000 1.448 84 G CA -1.016 44.363 45.100 0.465 0.000 0.838 84 G HN 0.490 nan 8.290 nan 0.000 0.579 85 K N 0.144 120.772 120.400 0.381 0.000 2.447 85 K HA 0.409 4.732 4.320 0.005 0.000 0.281 85 K C 1.347 178.115 176.600 0.279 0.000 1.031 85 K CA 1.067 57.497 56.287 0.239 0.000 1.019 85 K CB 0.056 32.717 32.500 0.269 0.000 0.918 85 K HN 2.095 nan 8.250 nan 0.000 0.476 86 G N 3.042 111.925 108.800 0.139 0.000 2.296 86 G HA2 -0.286 3.677 3.960 0.005 0.000 0.282 86 G HA3 -0.286 3.677 3.960 0.005 0.000 0.282 86 G C 0.627 175.570 174.900 0.072 0.000 1.014 86 G CA 0.475 45.638 45.100 0.105 0.000 0.812 86 G HN 0.589 nan 8.290 nan 0.000 0.508 87 V N -0.606 119.267 119.914 -0.068 0.000 2.469 87 V HA -0.215 3.908 4.120 0.005 0.000 0.251 87 V C 2.754 178.671 176.094 -0.295 0.000 1.064 87 V CA 2.796 64.803 62.300 -0.489 0.000 1.066 87 V CB -0.175 31.178 31.823 -0.783 0.000 0.667 87 V HN 0.431 nan 8.190 nan 0.000 0.461 88 V N 0.590 120.416 119.914 -0.146 0.000 2.233 88 V HA -0.244 3.879 4.120 0.005 0.000 0.247 88 V C 2.822 178.888 176.094 -0.047 0.000 1.050 88 V CA 2.398 64.643 62.300 -0.092 0.000 1.010 88 V CB -1.427 30.370 31.823 -0.043 0.000 0.637 88 V HN 0.645 nan 8.190 nan 0.000 0.444 89 A N -0.850 121.965 122.820 -0.008 0.000 1.898 89 A HA -0.222 4.101 4.320 0.005 0.000 0.216 89 A C 2.553 180.165 177.584 0.046 0.000 1.181 89 A CA 2.191 54.240 52.037 0.020 0.000 0.620 89 A CB -0.812 18.207 19.000 0.033 0.000 0.819 89 A HN 0.477 nan 8.150 nan 0.000 0.442 90 S N -0.316 115.431 115.700 0.079 0.000 2.356 90 S HA -0.082 4.391 4.470 0.005 0.000 0.223 90 S C 2.206 176.907 174.600 0.168 0.000 1.032 90 S CA 1.663 59.961 58.200 0.164 0.000 1.005 90 S CB -0.504 62.914 63.200 0.364 0.000 0.867 90 S HN 0.838 nan 8.310 nan 0.000 0.449 91 A N 2.178 125.062 122.820 0.106 0.000 1.940 91 A HA -0.095 4.228 4.320 0.005 0.000 0.219 91 A C 2.265 179.926 177.584 0.128 0.000 1.176 91 A CA 1.235 53.381 52.037 0.182 0.000 0.631 91 A CB -0.558 18.393 19.000 -0.082 0.000 0.814 91 A HN 0.509 nan 8.150 nan 0.000 0.446 92 R N -1.162 119.365 120.500 0.045 0.000 2.075 92 R HA -0.079 4.264 4.340 0.005 0.000 0.232 92 R C 2.057 178.381 176.300 0.041 0.000 1.126 92 R CA 1.272 57.388 56.100 0.026 0.000 0.963 92 R CB -1.090 29.214 30.300 0.008 0.000 0.858 92 R HN 0.500 nan 8.270 nan 0.000 0.435 93 L N 1.041 122.293 121.223 0.048 0.000 2.042 93 L HA -0.106 4.237 4.340 0.005 0.000 0.210 93 L C 2.314 179.200 176.870 0.026 0.000 1.076 93 L CA 1.679 56.540 54.840 0.036 0.000 0.749 93 L CB -0.382 41.702 42.059 0.042 0.000 0.893 93 L HN 0.109 nan 8.230 nan 0.000 0.432 94 M N -1.641 117.983 119.600 0.041 0.000 2.374 94 M HA -0.181 4.303 4.480 0.005 0.000 0.264 94 M C 2.061 178.360 176.300 -0.002 0.000 1.067 94 M CA 1.460 56.750 55.300 -0.016 0.000 1.103 94 M CB -0.219 32.329 32.600 -0.087 0.000 1.402 94 M HN 0.255 nan 8.290 nan 0.000 0.444 95 I N -0.713 119.888 120.570 0.052 0.000 2.333 95 I HA 0.014 4.187 4.170 0.005 0.000 0.246 95 I C 1.466 177.603 176.117 0.034 0.000 1.106 95 I CA 0.897 62.233 61.300 0.060 0.000 1.411 95 I CB -0.262 37.778 38.000 0.066 0.000 1.082 95 I HN 0.489 nan 8.210 nan 0.000 0.420 96 G N 0.448 109.261 108.800 0.022 0.000 2.358 96 G HA2 -0.105 3.858 3.960 0.005 0.000 0.198 96 G HA3 -0.105 3.858 3.960 0.005 0.000 0.198 96 G C -0.574 174.334 174.900 0.014 0.000 1.220 96 G CA -0.265 44.841 45.100 0.010 0.000 1.187 96 G HN 0.351 nan 8.290 nan 0.000 0.544 97 V N -2.946 116.974 119.914 0.011 0.000 3.113 97 V HA 0.836 4.959 4.120 0.005 0.000 0.316 97 V C 1.578 177.680 176.094 0.012 0.000 1.125 97 V CA 0.765 63.072 62.300 0.011 0.000 1.026 97 V CB 0.810 32.637 31.823 0.006 0.000 1.080 97 V HN 1.377 nan 8.190 nan 0.000 0.444 98 T N 1.158 115.718 114.554 0.010 0.000 2.620 98 T HA -0.225 4.128 4.350 0.005 0.000 0.267 98 T C 0.977 175.671 174.700 -0.009 0.000 1.044 98 T CA 2.741 64.842 62.100 0.001 0.000 1.161 98 T CB -0.542 68.317 68.868 -0.015 0.000 0.862 98 T HN 0.875 nan 8.240 nan 0.000 0.438 99 N N 2.239 120.932 118.700 -0.012 0.000 2.415 99 N HA 0.130 4.873 4.740 0.005 0.000 0.246 99 N C -1.605 173.900 175.510 -0.007 0.000 1.078 99 N CA -2.414 50.627 53.050 -0.015 0.000 0.942 99 N CB 1.404 39.881 38.487 -0.017 0.000 1.140 99 N HN 0.034 nan 8.380 nan 0.000 0.501 100 P HA -0.182 nan 4.420 nan 0.000 0.217 100 P C 1.383 178.680 177.300 -0.006 0.000 1.148 100 P CA 1.134 64.237 63.100 0.004 0.000 0.828 100 P CB 0.405 32.115 31.700 0.017 0.000 0.783 101 L N -0.789 120.429 121.223 -0.009 0.000 2.131 101 L HA -0.091 4.252 4.340 0.005 0.000 0.210 101 L C 2.452 179.313 176.870 -0.015 0.000 1.092 101 L CA 1.448 56.281 54.840 -0.013 0.000 0.759 101 L CB -0.882 41.170 42.059 -0.012 0.000 0.903 101 L HN -0.038 nan 8.230 nan 0.000 0.435 102 A N -1.385 121.427 122.820 -0.013 0.000 2.275 102 A HA 0.142 4.465 4.320 0.005 0.000 0.212 102 A C 0.969 178.545 177.584 -0.013 0.000 1.201 102 A CA -0.063 51.967 52.037 -0.012 0.000 0.843 102 A CB -0.043 18.951 19.000 -0.009 0.000 0.873 102 A HN 0.231 nan 8.150 nan 0.000 0.492 103 S N 1.021 116.712 115.700 -0.015 0.000 2.513 103 S HA 0.547 5.021 4.470 0.005 0.000 0.276 103 S C 0.538 175.121 174.600 -0.029 0.000 1.254 103 S CA -0.210 57.980 58.200 -0.017 0.000 1.053 103 S CB 1.177 64.370 63.200 -0.012 0.000 0.958 103 S HN 0.644 nan 8.310 nan 0.000 0.491 104 A N 4.941 127.742 122.820 -0.030 0.000 2.483 104 A HA 0.430 4.753 4.320 0.005 0.000 0.238 104 A C -2.422 175.127 177.584 -0.058 0.000 1.070 104 A CA -1.140 50.873 52.037 -0.039 0.000 0.770 104 A CB -0.575 18.405 19.000 -0.033 0.000 1.008 104 A HN 0.480 nan 8.150 nan 0.000 0.497 105 P HA 0.326 nan 4.420 nan 0.000 0.268 105 P C 1.035 178.279 177.300 -0.094 0.000 1.205 105 P CA 1.620 64.664 63.100 -0.093 0.000 0.771 105 P CB 0.832 32.483 31.700 -0.082 0.000 0.858 106 G N 1.268 109.994 108.800 -0.124 0.000 2.284 106 G HA2 -0.203 3.760 3.960 0.005 0.000 0.216 106 G HA3 -0.203 3.760 3.960 0.005 0.000 0.216 106 G C 0.325 175.161 174.900 -0.106 0.000 1.009 106 G CA 0.202 45.236 45.100 -0.110 0.000 0.625 106 G HN 0.798 nan 8.290 nan 0.000 0.501 107 S N 0.371 116.014 115.700 -0.094 0.000 2.632 107 S HA 0.726 5.199 4.470 0.005 0.000 0.271 107 S C 1.593 176.156 174.600 -0.061 0.000 1.260 107 S CA -0.162 57.998 58.200 -0.065 0.000 1.010 107 S CB 1.684 64.861 63.200 -0.038 0.000 0.965 107 S HN 0.364 nan 8.310 nan 0.000 0.534 108 I N 1.041 121.614 120.570 0.004 0.000 2.127 108 I HA -0.221 3.952 4.170 0.005 0.000 0.241 108 I C 2.934 179.134 176.117 0.138 0.000 1.075 108 I CA 1.552 62.927 61.300 0.125 0.000 1.334 108 I CB -0.369 37.722 38.000 0.152 0.000 1.040 108 I HN 0.705 nan 8.210 nan 0.000 0.405 109 R N 0.515 121.064 120.500 0.083 0.000 2.115 109 R HA -0.071 4.272 4.340 0.005 0.000 0.230 109 R C 2.412 178.719 176.300 0.012 0.000 1.111 109 R CA 1.233 57.376 56.100 0.072 0.000 0.976 109 R CB -0.603 29.727 30.300 0.051 0.000 0.870 109 R HN 0.468 nan 8.270 nan 0.000 0.445 110 G N 0.981 109.761 108.800 -0.034 0.000 2.422 110 G HA2 -0.226 3.737 3.960 0.005 0.000 0.218 110 G HA3 -0.226 3.737 3.960 0.005 0.000 0.218 110 G C 0.832 175.649 174.900 -0.139 0.000 1.146 110 G CA 0.846 45.904 45.100 -0.071 0.000 0.769 110 G HN 0.214 nan 8.290 nan 0.000 0.547 111 D N -0.355 119.889 120.400 -0.259 0.000 2.271 111 D HA 0.076 4.719 4.640 0.005 0.000 0.206 111 D C 1.361 177.295 176.300 -0.611 0.000 0.967 111 D CA 0.508 54.186 54.000 -0.535 0.000 0.867 111 D CB 0.032 40.275 40.800 -0.928 0.000 0.960 111 D HN 0.407 nan 8.370 nan 0.000 0.509 112 F N -0.024 119.923 119.950 -0.004 0.000 2.784 112 F HA 0.352 4.880 4.527 0.001 0.000 0.323 112 F C 1.347 177.151 175.800 0.006 0.000 1.085 112 F CA -0.442 57.559 58.000 0.002 0.000 1.196 112 F CB 0.615 39.620 39.000 0.008 0.000 1.053 112 F HN -0.226 nan 8.300 nan 0.000 0.578 113 G N 0.039 108.927 108.800 0.146 0.000 2.454 113 G HA2 0.529 4.492 3.960 0.005 0.000 0.329 113 G HA3 0.529 4.492 3.960 0.005 0.000 0.329 113 G C 0.133 175.059 174.900 0.042 0.000 1.177 113 G CA -0.099 45.056 45.100 0.092 0.000 0.951 113 G HN 0.045 nan 8.290 nan 0.000 0.485 114 V N -2.905 117.026 119.914 0.028 0.000 3.392 114 V HA 0.356 4.479 4.120 0.005 0.000 0.285 114 V C -0.357 175.733 176.094 -0.006 0.000 1.582 114 V CA 0.167 62.472 62.300 0.008 0.000 1.034 114 V CB 0.834 32.662 31.823 0.009 0.000 0.846 114 V HN 0.503 nan 8.190 nan 0.000 0.431 115 D N 0.010 120.402 120.400 -0.013 0.000 2.757 115 D HA 0.371 5.014 4.640 0.005 0.000 0.249 115 D C 0.684 176.956 176.300 -0.047 0.000 1.168 115 D CA -0.023 53.955 54.000 -0.036 0.000 0.870 115 D CB 2.938 43.706 40.800 -0.054 0.000 1.411 115 D HN -0.118 nan 8.370 nan 0.000 0.525 116 V N 3.970 123.851 119.914 -0.055 0.000 2.469 116 V HA -0.089 4.034 4.120 0.005 0.000 0.251 116 V C 1.828 177.863 176.094 -0.098 0.000 1.064 116 V CA 2.662 64.923 62.300 -0.066 0.000 1.066 116 V CB -0.251 31.527 31.823 -0.076 0.000 0.667 116 V HN 0.705 nan 8.190 nan 0.000 0.461 117 G N -0.457 108.267 108.800 -0.128 0.000 2.744 117 G HA2 -0.027 3.936 3.960 0.005 0.000 0.211 117 G HA3 -0.027 3.936 3.960 0.005 0.000 0.211 117 G C 0.928 175.664 174.900 -0.274 0.000 1.143 117 G CA -0.104 44.878 45.100 -0.197 0.000 0.788 117 G HN 0.428 nan 8.290 nan 0.000 0.534 118 R N 0.806 121.202 120.500 -0.173 0.000 2.674 118 R HA 0.107 4.450 4.340 0.005 0.000 0.270 118 R C -0.232 176.065 176.300 -0.006 0.000 1.492 118 R CA -0.384 55.636 56.100 -0.132 0.000 1.624 118 R CB 0.099 30.322 30.300 -0.127 0.000 1.307 118 R HN 0.366 nan 8.270 nan 0.000 0.683 119 N N 0.872 119.588 118.700 0.026 0.000 2.322 119 N HA 0.068 4.811 4.740 0.005 0.000 0.216 119 N C 1.001 176.572 175.510 0.101 0.000 1.144 119 N CA -0.270 52.815 53.050 0.059 0.000 0.830 119 N CB -0.218 38.296 38.487 0.046 0.000 1.034 119 N HN 0.489 nan 8.380 nan 0.000 0.484 120 I N -2.236 118.408 120.570 0.122 0.000 4.381 120 I HA -0.394 3.779 4.170 0.005 0.000 0.070 120 I C 0.313 176.502 176.117 0.120 0.000 0.586 120 I CA 1.652 63.025 61.300 0.123 0.000 1.055 120 I CB -0.845 37.221 38.000 0.110 0.000 0.943 120 I HN 0.374 nan 8.210 nan 0.000 0.171 121 I N -0.645 119.997 120.570 0.120 0.000 2.969 121 I HA 0.515 4.688 4.170 0.005 0.000 0.307 121 I C -0.695 175.500 176.117 0.130 0.000 1.149 121 I CA -0.692 60.670 61.300 0.102 0.000 1.008 121 I CB 2.197 40.244 38.000 0.078 0.000 1.232 121 I HN 0.217 nan 8.210 nan 0.000 0.435 122 H N 4.263 123.341 119.070 0.014 0.000 2.495 122 H HA 0.798 5.357 4.556 0.005 0.000 0.348 122 H C -0.864 174.438 175.328 -0.044 0.000 1.113 122 H CA -0.272 55.808 56.048 0.052 0.000 1.195 122 H CB 1.964 31.793 29.762 0.112 0.000 1.521 122 H HN 0.721 nan 8.280 nan 0.000 0.509 123 G N 2.281 110.572 108.800 -0.849 0.000 2.638 123 G HA2 0.384 4.347 3.960 0.005 0.000 0.302 123 G HA3 0.384 4.347 3.960 0.005 0.000 0.302 123 G C -1.074 173.475 174.900 -0.585 0.000 1.365 123 G CA -0.873 43.882 45.100 -0.575 0.000 0.987 123 G HN 0.689 nan 8.290 nan 0.000 0.495 124 S N 0.459 116.029 115.700 -0.218 0.000 2.549 124 S HA 0.110 4.584 4.470 0.005 0.000 0.286 124 S C 1.028 175.611 174.600 -0.028 0.000 1.314 124 S CA 0.226 58.428 58.200 0.003 0.000 1.062 124 S CB 1.153 64.410 63.200 0.096 0.000 0.865 124 S HN 0.797 nan 8.310 nan 0.000 0.498 125 D N 0.138 120.553 120.400 0.025 0.000 2.340 125 D HA 0.069 4.712 4.640 0.005 0.000 0.220 125 D C 0.451 176.765 176.300 0.024 0.000 1.039 125 D CA 0.077 54.091 54.000 0.023 0.000 0.866 125 D CB -0.031 40.800 40.800 0.051 0.000 0.913 125 D HN 0.424 nan 8.370 nan 0.000 0.523 126 S N -2.240 113.476 115.700 0.027 0.000 2.611 126 S HA 0.237 4.710 4.470 0.005 0.000 0.270 126 S C 0.500 175.114 174.600 0.022 0.000 1.131 126 S CA -0.423 57.789 58.200 0.021 0.000 0.826 126 S CB 1.073 64.287 63.200 0.024 0.000 1.095 126 S HN -0.200 nan 8.310 nan 0.000 0.461 127 V N 1.494 121.417 119.914 0.015 0.000 2.332 127 V HA -0.153 3.970 4.120 0.005 0.000 0.248 127 V C 2.535 178.642 176.094 0.020 0.000 1.055 127 V CA 2.636 64.944 62.300 0.013 0.000 1.038 127 V CB -1.290 30.537 31.823 0.007 0.000 0.651 127 V HN 0.908 nan 8.190 nan 0.000 0.450 128 E N 1.075 121.287 120.200 0.020 0.000 2.023 128 E HA -0.200 4.153 4.350 0.005 0.000 0.196 128 E C 2.473 179.090 176.600 0.029 0.000 1.003 128 E CA 1.947 58.360 56.400 0.020 0.000 0.809 128 E CB -0.675 29.035 29.700 0.017 0.000 0.755 128 E HN 0.755 nan 8.360 nan 0.000 0.449 129 S N 0.220 115.943 115.700 0.038 0.000 2.423 129 S HA 0.010 4.483 4.470 0.005 0.000 0.231 129 S C 2.149 176.797 174.600 0.081 0.000 1.014 129 S CA 0.824 59.057 58.200 0.054 0.000 0.965 129 S CB -0.269 62.970 63.200 0.065 0.000 0.785 129 S HN 0.284 nan 8.310 nan 0.000 0.495 130 A N 3.361 126.227 122.820 0.078 0.000 1.858 130 A HA -0.114 4.209 4.320 0.005 0.000 0.216 130 A C 2.170 179.800 177.584 0.077 0.000 1.190 130 A CA 1.646 53.742 52.037 0.099 0.000 0.617 130 A CB -0.969 18.066 19.000 0.058 0.000 0.827 130 A HN 0.560 nan 8.150 nan 0.000 0.443 131 N N -0.455 118.272 118.700 0.046 0.000 2.205 131 N HA -0.179 4.564 4.740 0.005 0.000 0.186 131 N C 1.833 177.364 175.510 0.036 0.000 1.015 131 N CA 1.510 54.580 53.050 0.033 0.000 0.862 131 N CB -0.461 38.038 38.487 0.021 0.000 0.986 131 N HN 0.689 nan 8.380 nan 0.000 0.429 132 R N 1.370 121.892 120.500 0.037 0.000 2.062 132 R HA -0.017 4.326 4.340 0.005 0.000 0.229 132 R C 1.665 177.986 176.300 0.036 0.000 1.128 132 R CA 1.142 57.260 56.100 0.031 0.000 0.960 132 R CB 0.009 30.324 30.300 0.025 0.000 0.855 132 R HN 0.198 nan 8.270 nan 0.000 0.432 133 E N 0.462 120.688 120.200 0.043 0.000 2.110 133 E HA -0.171 4.182 4.350 0.005 0.000 0.193 133 E C 2.053 178.588 176.600 -0.109 0.000 0.988 133 E CA 1.490 57.878 56.400 -0.020 0.000 0.804 133 E CB -0.080 29.608 29.700 -0.019 0.000 0.745 133 E HN 0.409 nan 8.360 nan 0.000 0.458 134 I N 1.034 121.607 120.570 0.004 0.000 2.179 134 I HA -0.283 3.890 4.170 0.005 0.000 0.242 134 I C 2.503 178.713 176.117 0.155 0.000 1.088 134 I CA 1.074 62.438 61.300 0.107 0.000 1.357 134 I CB -0.318 37.730 38.000 0.080 0.000 1.051 134 I HN 0.099 nan 8.210 nan 0.000 0.409 135 A N 0.316 123.188 122.820 0.086 0.000 2.015 135 A HA -0.142 4.181 4.320 0.005 0.000 0.219 135 A C 2.348 179.963 177.584 0.050 0.000 1.163 135 A CA 1.163 53.243 52.037 0.071 0.000 0.646 135 A CB -0.588 18.434 19.000 0.037 0.000 0.806 135 A HN 0.443 nan 8.150 nan 0.000 0.448 136 L N -2.175 119.070 121.223 0.037 0.000 2.049 136 L HA -0.115 4.228 4.340 0.005 0.000 0.203 136 L C 2.373 179.169 176.870 -0.124 0.000 1.074 136 L CA 1.344 56.152 54.840 -0.054 0.000 0.749 136 L CB -0.223 41.800 42.059 -0.059 0.000 0.907 136 L HN 0.634 nan 8.230 nan 0.000 0.439 137 W N -0.933 120.230 121.300 -0.228 0.000 2.523 137 W HA 0.031 4.694 4.660 0.005 0.000 0.278 137 W C 0.425 176.754 176.519 -0.316 0.000 1.236 137 W CA -0.175 56.996 57.345 -0.290 0.000 1.306 137 W CB -0.100 29.109 29.460 -0.418 0.000 1.101 137 W HN -0.108 nan 8.180 nan 0.000 0.577 138 F N 0.742 120.767 119.950 0.124 0.000 2.538 138 F HA 0.400 4.929 4.527 0.005 0.000 0.325 138 F C 0.500 176.320 175.800 0.033 0.000 1.066 138 F CA -1.426 56.625 58.000 0.085 0.000 0.946 138 F CB 0.978 40.033 39.000 0.093 0.000 1.199 138 F HN -0.585 nan 8.300 nan 0.000 0.473 139 K N 2.391 122.915 120.400 0.208 0.000 2.098 139 K HA 0.340 4.663 4.320 0.005 0.000 0.261 139 K C -1.962 174.714 176.600 0.127 0.000 0.987 139 K CA -2.063 54.292 56.287 0.114 0.000 0.916 139 K CB 0.932 33.469 32.500 0.063 0.000 1.039 139 K HN 0.166 nan 8.250 nan 0.000 0.455 140 P HA -0.199 nan 4.420 nan 0.000 0.215 140 P C 0.415 177.745 177.300 0.051 0.000 1.163 140 P CA 1.550 64.682 63.100 0.054 0.000 0.894 140 P CB 0.304 32.024 31.700 0.033 0.000 0.791 141 E N -0.451 119.779 120.200 0.049 0.000 2.396 141 E HA -0.172 4.181 4.350 0.005 0.000 0.200 141 E C 1.442 178.077 176.600 0.059 0.000 1.023 141 E CA 0.894 57.319 56.400 0.042 0.000 0.857 141 E CB -0.785 28.936 29.700 0.034 0.000 0.775 141 E HN 0.518 nan 8.360 nan 0.000 0.525 142 E N -0.122 120.140 120.200 0.102 0.000 2.489 142 E HA 0.088 4.441 4.350 0.005 0.000 0.193 142 E C -0.095 176.558 176.600 0.088 0.000 1.057 142 E CA 0.038 56.529 56.400 0.152 0.000 0.866 142 E CB 0.266 30.155 29.700 0.315 0.000 0.916 142 E HN 0.223 nan 8.360 nan 0.000 0.500 143 L N 1.784 123.020 121.223 0.021 0.000 2.322 143 L HA 0.353 4.696 4.340 0.005 0.000 0.281 143 L C 0.048 176.891 176.870 -0.046 0.000 1.014 143 L CA -0.827 53.973 54.840 -0.067 0.000 0.815 143 L CB 1.665 43.668 42.059 -0.092 0.000 1.247 143 L HN -0.044 nan 8.230 nan 0.000 0.421 144 L N 2.070 123.254 121.223 -0.064 0.000 2.506 144 L HA 0.023 4.366 4.340 0.005 0.000 0.281 144 L C 1.110 177.961 176.870 -0.031 0.000 1.228 144 L CA 0.343 55.160 54.840 -0.040 0.000 0.850 144 L CB 0.561 42.593 42.059 -0.044 0.000 1.110 144 L HN 0.769 nan 8.230 nan 0.000 0.496 145 T N -0.473 114.071 114.554 -0.017 0.000 3.042 145 T HA 0.054 4.407 4.350 0.005 0.000 0.245 145 T C 0.265 174.960 174.700 -0.008 0.000 1.029 145 T CA 0.349 62.442 62.100 -0.012 0.000 1.120 145 T CB 0.275 69.140 68.868 -0.005 0.000 0.917 145 T HN 0.431 nan 8.240 nan 0.000 0.467 146 E N 1.335 121.532 120.200 -0.005 0.000 2.158 146 E HA 0.486 4.839 4.350 0.005 0.000 0.271 146 E C 0.008 176.611 176.600 0.005 0.000 0.911 146 E CA -0.251 56.149 56.400 0.001 0.000 0.767 146 E CB 2.334 32.036 29.700 0.004 0.000 1.120 146 E HN 0.003 nan 8.360 nan 0.000 0.405 147 V N 1.735 121.656 119.914 0.011 0.000 3.240 147 V HA 0.115 4.238 4.120 0.005 0.000 0.218 147 V C 0.348 176.466 176.094 0.040 0.000 1.190 147 V CA -0.263 62.052 62.300 0.025 0.000 1.280 147 V CB -0.232 31.609 31.823 0.031 0.000 1.244 147 V HN 0.650 nan 8.190 nan 0.000 0.512 148 K N 1.908 122.333 120.400 0.042 0.000 5.294 148 K HA -0.143 4.180 4.320 0.005 0.000 0.344 148 K C -2.220 174.427 176.600 0.078 0.000 0.909 148 K CA 0.319 56.638 56.287 0.053 0.000 1.081 148 K CB -1.265 31.257 32.500 0.038 0.000 1.814 148 K HN 0.509 nan 8.250 nan 0.000 0.407 149 P HA 0.059 nan 4.420 nan 0.000 0.289 149 P C -0.124 177.245 177.300 0.116 0.000 1.299 149 P CA -0.512 62.674 63.100 0.144 0.000 0.766 149 P CB 0.409 32.256 31.700 0.245 0.000 1.226 150 N N 0.939 119.685 118.700 0.076 0.000 2.411 150 N HA -0.026 4.717 4.740 0.005 0.000 0.261 150 N C -1.122 174.411 175.510 0.038 0.000 1.248 150 N CA -0.993 52.078 53.050 0.034 0.000 0.885 150 N CB 0.430 38.912 38.487 -0.008 0.000 1.062 150 N HN 0.231 nan 8.380 nan 0.000 0.471 151 P HA -0.086 nan 4.420 nan 0.000 0.234 151 P C -0.177 177.129 177.300 0.011 0.000 1.167 151 P CA 0.911 64.038 63.100 0.047 0.000 0.763 151 P CB 0.239 31.962 31.700 0.038 0.000 0.835 152 N N -0.520 118.165 118.700 -0.026 0.000 2.398 152 N HA 0.053 4.797 4.740 0.005 0.000 0.188 152 N C 1.339 176.777 175.510 -0.119 0.000 1.122 152 N CA 0.277 53.294 53.050 -0.054 0.000 0.866 152 N CB 0.159 38.616 38.487 -0.051 0.000 0.970 152 N HN 0.186 nan 8.380 nan 0.000 0.462 153 L N -0.421 120.689 121.223 -0.190 0.000 2.357 153 L HA 0.162 4.505 4.340 0.005 0.000 0.211 153 L C -0.227 176.270 176.870 -0.622 0.000 1.075 153 L CA 0.906 55.478 54.840 -0.447 0.000 0.830 153 L CB -0.357 41.333 42.059 -0.615 0.000 0.996 153 L HN 0.002 nan 8.230 nan 0.000 0.467 154 Y N -0.224 120.075 120.300 -0.002 0.000 2.425 154 Y HA 0.419 4.973 4.550 0.005 0.000 0.344 154 Y C 0.554 176.456 175.900 0.004 0.000 0.969 154 Y CA -1.697 56.406 58.100 0.005 0.000 1.052 154 Y CB 1.327 39.796 38.460 0.016 0.000 1.215 154 Y HN -0.095 nan 8.280 nan 0.000 0.451 155 E N 0.000 120.300 120.200 0.167 0.000 2.725 155 E HA 0.000 4.353 4.350 0.005 0.000 0.291 155 E CA 0.000 56.455 56.400 0.092 0.000 0.976 155 E CB 0.000 29.740 29.700 0.067 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440