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 1lwx_1_B DATA FIRST_RESID 6 DATA SEQUENCE VNKERTFLAV KPDGVARGLV GEIIARYEKK GFVLVGLKQL VPTKDLAESH DATA SEQUENCE YAEHKERPFF GGLVSFITSG PVVAMVFEGK GVVASARLMI GVTNPLASAP DATA SEQUENCE GSIRGDFGVD VGRAIIHGSD 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 0.000 176.033 176.094 -0.101 0.000 1.182 6 V CA 0.000 62.260 62.300 -0.067 0.000 1.235 6 V CB 0.000 31.775 31.823 -0.080 0.000 1.184 7 N N 0.680 119.253 118.700 -0.211 0.000 2.680 7 N HA -0.024 4.716 4.740 0.001 0.000 0.197 7 N C 0.493 175.903 175.510 -0.166 0.000 1.288 7 N CA 0.730 53.578 53.050 -0.338 0.000 0.924 7 N CB -0.208 37.654 38.487 -1.041 0.000 1.025 7 N HN 0.489 nan 8.380 nan 0.000 0.447 8 K N 0.159 120.501 120.400 -0.096 0.000 2.455 8 K HA 0.096 4.416 4.320 0.001 0.000 0.206 8 K C -0.102 176.481 176.600 -0.029 0.000 1.027 8 K CA -0.206 56.053 56.287 -0.046 0.000 1.113 8 K CB 0.507 32.980 32.500 -0.045 0.000 0.850 8 K HN 0.333 nan 8.250 nan 0.000 0.503 9 E N 1.648 121.831 120.200 -0.029 0.000 2.392 9 E HA 0.127 4.478 4.350 0.001 0.000 0.259 9 E C -0.516 176.061 176.600 -0.038 0.000 1.108 9 E CA 0.046 56.429 56.400 -0.028 0.000 0.916 9 E CB 0.691 30.376 29.700 -0.026 0.000 0.989 9 E HN 0.077 nan 8.360 nan 0.000 0.432 10 R N 0.930 121.405 120.500 -0.042 0.000 2.740 10 R HA 0.420 4.761 4.340 0.001 0.000 0.273 10 R C -1.118 175.157 176.300 -0.042 0.000 0.998 10 R CA -0.799 55.270 56.100 -0.051 0.000 0.900 10 R CB 2.302 32.578 30.300 -0.041 0.000 1.223 10 R HN 0.471 nan 8.270 nan 0.000 0.466 11 T N 0.870 115.394 114.554 -0.049 0.000 2.900 11 T HA 0.504 4.854 4.350 0.001 0.000 0.303 11 T C -1.827 172.898 174.700 0.041 0.000 1.142 11 T CA -0.541 61.549 62.100 -0.015 0.000 1.007 11 T CB 1.088 69.893 68.868 -0.104 0.000 1.156 11 T HN 0.366 nan 8.240 nan 0.000 0.490 12 F N 4.748 124.678 119.950 -0.033 0.000 2.404 12 F HA 0.747 5.275 4.527 0.001 0.000 0.354 12 F C -1.379 174.408 175.800 -0.022 0.000 1.122 12 F CA -0.938 57.058 58.000 -0.008 0.000 1.080 12 F CB 0.490 39.534 39.000 0.074 0.000 1.131 12 F HN 0.383 nan 8.300 nan 0.000 0.471 13 L N 6.029 126.759 121.223 -0.821 0.000 2.365 13 L HA 0.827 5.168 4.340 0.001 0.000 0.273 13 L C -0.786 175.489 176.870 -0.992 0.000 1.000 13 L CA -1.105 53.333 54.840 -0.671 0.000 0.819 13 L CB 1.953 43.799 42.059 -0.356 0.000 1.284 13 L HN 0.748 nan 8.230 nan 0.000 0.418 14 A N 2.813 125.236 122.820 -0.663 0.000 2.353 14 A HA 0.692 5.013 4.320 0.001 0.000 0.299 14 A C -0.826 176.632 177.584 -0.210 0.000 1.089 14 A CA -0.489 51.212 52.037 -0.560 0.000 0.736 14 A CB 1.472 20.086 19.000 -0.643 0.000 1.195 14 A HN 0.363 nan 8.150 nan 0.000 0.447 15 V N 3.915 123.741 119.914 -0.147 0.000 2.408 15 V HA 0.148 4.269 4.120 0.001 0.000 0.267 15 V C 0.539 176.613 176.094 -0.033 0.000 1.047 15 V CA -0.256 62.017 62.300 -0.045 0.000 0.937 15 V CB 0.393 32.202 31.823 -0.024 0.000 0.999 15 V HN 0.879 nan 8.190 nan 0.000 0.472 16 K N 5.499 125.916 120.400 0.028 0.000 2.180 16 K HA 0.207 4.528 4.320 0.001 0.000 0.251 16 K C -1.543 175.057 176.600 0.001 0.000 1.014 16 K CA -1.365 54.948 56.287 0.044 0.000 0.913 16 K CB 0.345 32.955 32.500 0.183 0.000 1.008 16 K HN 0.256 nan 8.250 nan 0.000 0.490 17 P HA -0.274 nan 4.420 nan 0.000 0.218 17 P C 0.575 177.883 177.300 0.014 0.000 1.150 17 P CA 1.605 64.592 63.100 -0.188 0.000 0.841 17 P CB 0.074 31.425 31.700 -0.580 0.000 0.784 18 D N -1.754 118.786 120.400 0.233 0.000 2.234 18 D HA -0.044 4.597 4.640 0.001 0.000 0.205 18 D C 2.116 178.487 176.300 0.118 0.000 0.962 18 D CA 1.390 55.547 54.000 0.262 0.000 0.855 18 D CB -1.289 39.732 40.800 0.368 0.000 0.951 18 D HN 0.147 nan 8.370 nan 0.000 0.500 19 G N 1.233 110.086 108.800 0.088 0.000 2.394 19 G HA2 -0.142 3.818 3.960 0.001 0.000 0.214 19 G HA3 -0.142 3.818 3.960 0.001 0.000 0.214 19 G C 1.896 176.792 174.900 -0.006 0.000 1.176 19 G CA 1.031 46.145 45.100 0.023 0.000 0.786 19 G HN 0.244 nan 8.290 nan 0.000 0.533 20 V N 1.816 121.730 119.914 -0.000 0.000 2.255 20 V HA -0.199 3.922 4.120 0.001 0.000 0.247 20 V C 3.357 179.446 176.094 -0.008 0.000 1.051 20 V CA 2.246 64.539 62.300 -0.012 0.000 1.018 20 V CB -0.982 30.830 31.823 -0.018 0.000 0.641 20 V HN 0.459 nan 8.190 nan 0.000 0.445 21 A N -0.608 122.217 122.820 0.008 0.000 2.019 21 A HA -0.190 4.130 4.320 0.001 0.000 0.219 21 A C 2.284 179.874 177.584 0.009 0.000 1.164 21 A CA 1.518 53.563 52.037 0.014 0.000 0.644 21 A CB -0.486 18.536 19.000 0.036 0.000 0.805 21 A HN 0.533 nan 8.150 nan 0.000 0.449 22 R N -1.402 119.100 120.500 0.003 0.000 2.310 22 R HA 0.180 4.520 4.340 0.001 0.000 0.202 22 R C 1.027 177.298 176.300 -0.048 0.000 0.933 22 R CA 0.497 56.588 56.100 -0.015 0.000 1.054 22 R CB -0.078 30.213 30.300 -0.014 0.000 0.985 22 R HN 0.657 nan 8.270 nan 0.000 0.489 23 G N 1.158 109.929 108.800 -0.048 0.000 2.212 23 G HA2 -0.235 3.726 3.960 0.001 0.000 0.255 23 G HA3 -0.235 3.726 3.960 0.001 0.000 0.255 23 G C 0.296 175.134 174.900 -0.104 0.000 1.062 23 G CA -0.169 44.896 45.100 -0.058 0.000 0.815 23 G HN 0.304 nan 8.290 nan 0.000 0.497 24 L N -0.424 120.721 121.223 -0.131 0.000 2.693 24 L HA 0.159 4.499 4.340 0.001 0.000 0.235 24 L C 2.528 179.326 176.870 -0.120 0.000 1.127 24 L CA -0.072 54.644 54.840 -0.206 0.000 0.914 24 L CB 0.355 42.219 42.059 -0.325 0.000 1.193 24 L HN 0.201 nan 8.230 nan 0.000 0.502 25 V N 0.740 120.617 119.914 -0.060 0.000 2.324 25 V HA -0.258 3.863 4.120 0.001 0.000 0.250 25 V C 2.578 178.675 176.094 0.005 0.000 1.060 25 V CA 2.367 64.657 62.300 -0.017 0.000 1.042 25 V CB -1.046 30.773 31.823 -0.006 0.000 0.650 25 V HN 0.607 nan 8.190 nan 0.000 0.450 26 G N -0.487 108.308 108.800 -0.009 0.000 2.408 26 G HA2 -0.280 3.681 3.960 0.001 0.000 0.217 26 G HA3 -0.280 3.681 3.960 0.001 0.000 0.217 26 G C 1.494 176.399 174.900 0.008 0.000 1.150 26 G CA 0.955 46.061 45.100 0.009 0.000 0.776 26 G HN 0.559 nan 8.290 nan 0.000 0.542 27 E N 0.600 120.779 120.200 -0.035 0.000 2.077 27 E HA -0.064 4.287 4.350 0.001 0.000 0.193 27 E C 2.344 178.941 176.600 -0.005 0.000 0.989 27 E CA 0.845 57.223 56.400 -0.036 0.000 0.800 27 E CB -0.338 29.280 29.700 -0.137 0.000 0.746 27 E HN 0.499 nan 8.360 nan 0.000 0.452 28 I N 0.240 120.813 120.570 0.005 0.000 2.163 28 I HA -0.225 3.946 4.170 0.001 0.000 0.240 28 I C 2.312 178.530 176.117 0.168 0.000 1.081 28 I CA 1.019 62.362 61.300 0.073 0.000 1.353 28 I CB -0.250 37.809 38.000 0.099 0.000 1.054 28 I HN 0.164 nan 8.210 nan 0.000 0.407 29 I N 0.871 121.566 120.570 0.207 0.000 2.264 29 I HA -0.323 3.847 4.170 0.001 0.000 0.248 29 I C 2.724 178.987 176.117 0.244 0.000 1.111 29 I CA 1.429 62.927 61.300 0.330 0.000 1.382 29 I CB -0.575 37.572 38.000 0.245 0.000 1.060 29 I HN 0.225 nan 8.210 nan 0.000 0.418 30 A N 0.726 123.612 122.820 0.110 0.000 1.969 30 A HA -0.156 4.165 4.320 0.001 0.000 0.218 30 A C 2.388 179.951 177.584 -0.035 0.000 1.169 30 A CA 1.124 53.189 52.037 0.047 0.000 0.635 30 A CB -0.467 18.548 19.000 0.024 0.000 0.810 30 A HN 0.315 nan 8.150 nan 0.000 0.445 31 R N -1.844 118.584 120.500 -0.119 0.000 2.096 31 R HA -0.139 4.202 4.340 0.001 0.000 0.235 31 R C 1.815 177.883 176.300 -0.387 0.000 1.127 31 R CA 1.725 57.658 56.100 -0.278 0.000 0.968 31 R CB -0.392 29.665 30.300 -0.405 0.000 0.861 31 R HN 0.663 nan 8.270 nan 0.000 0.440 32 Y N 0.643 120.847 120.300 -0.159 0.000 2.286 32 Y HA -0.056 4.494 4.550 0.001 0.000 0.293 32 Y C 2.089 177.880 175.900 -0.183 0.000 1.124 32 Y CA 0.848 58.763 58.100 -0.307 0.000 1.178 32 Y CB -0.065 37.804 38.460 -0.985 0.000 1.010 32 Y HN 0.076 nan 8.280 nan 0.000 0.536 33 E N 0.091 120.348 120.200 0.095 0.000 2.107 33 E HA -0.161 4.190 4.350 0.001 0.000 0.191 33 E C 1.909 178.499 176.600 -0.018 0.000 0.982 33 E CA 0.865 57.337 56.400 0.120 0.000 0.809 33 E CB -0.061 29.727 29.700 0.147 0.000 0.756 33 E HN 0.424 nan 8.360 nan 0.000 0.459 34 K N 0.706 121.063 120.400 -0.072 0.000 2.155 34 K HA -0.126 4.195 4.320 0.001 0.000 0.203 34 K C 2.064 178.553 176.600 -0.184 0.000 1.052 34 K CA 0.754 56.976 56.287 -0.109 0.000 0.948 34 K CB 0.054 32.492 32.500 -0.103 0.000 0.728 34 K HN -0.161 nan 8.250 nan 0.000 0.448 35 K N -0.162 120.076 120.400 -0.270 0.000 2.097 35 K HA -0.105 4.215 4.320 0.001 0.000 0.205 35 K C 1.141 177.399 176.600 -0.571 0.000 1.050 35 K CA 1.829 57.850 56.287 -0.443 0.000 0.938 35 K CB 0.073 32.221 32.500 -0.587 0.000 0.718 35 K HN 0.276 nan 8.250 nan 0.000 0.442 36 G N -2.085 106.427 108.800 -0.479 0.000 2.318 36 G HA2 -0.119 3.842 3.960 0.001 0.000 0.172 36 G HA3 -0.119 3.842 3.960 0.001 0.000 0.172 36 G C -0.236 174.552 174.900 -0.187 0.000 1.002 36 G CA -0.219 44.653 45.100 -0.380 0.000 0.697 36 G HN 0.087 nan 8.290 nan 0.000 0.483 37 F N 1.196 121.194 119.950 0.080 0.000 2.418 37 F HA 0.631 5.159 4.527 0.001 0.000 0.341 37 F C 0.904 176.893 175.800 0.315 0.000 1.120 37 F CA -1.139 56.981 58.000 0.200 0.000 1.232 37 F CB 1.199 40.292 39.000 0.155 0.000 1.175 37 F HN -0.059 nan 8.300 nan 0.000 0.569 38 V N 3.802 124.029 119.914 0.520 0.000 2.532 38 V HA 0.287 4.408 4.120 0.001 0.000 0.295 38 V C -0.449 175.757 176.094 0.186 0.000 1.041 38 V CA -0.922 61.565 62.300 0.312 0.000 0.926 38 V CB 1.808 33.744 31.823 0.188 0.000 0.992 38 V HN 0.500 nan 8.190 nan 0.000 0.457 39 L N 5.858 127.064 121.223 -0.028 0.000 2.278 39 L HA 0.348 4.688 4.340 0.001 0.000 0.287 39 L C 0.744 177.467 176.870 -0.246 0.000 1.072 39 L CA 0.494 55.084 54.840 -0.418 0.000 0.819 39 L CB 1.360 43.209 42.059 -0.349 0.000 1.176 39 L HN 0.601 nan 8.230 nan 0.000 0.435 40 V N 1.772 121.511 119.914 -0.292 0.000 3.661 40 V HA 0.652 4.772 4.120 0.001 0.000 0.271 40 V C 0.648 176.595 176.094 -0.244 0.000 1.315 40 V CA 0.518 62.697 62.300 -0.201 0.000 1.072 40 V CB -0.150 31.578 31.823 -0.159 0.000 0.830 40 V HN 0.761 nan 8.190 nan 0.000 0.443 41 G N 0.433 109.030 108.800 -0.338 0.000 2.746 41 G HA2 0.669 4.629 3.960 0.001 0.000 0.297 41 G HA3 0.669 4.629 3.960 0.001 0.000 0.297 41 G C -2.142 172.665 174.900 -0.154 0.000 1.426 41 G CA -0.575 44.333 45.100 -0.321 0.000 0.989 41 G HN 0.413 nan 8.290 nan 0.000 0.520 42 L N 1.336 122.612 121.223 0.088 0.000 2.641 42 L HA 0.833 5.174 4.340 0.001 0.000 0.261 42 L C -1.001 175.967 176.870 0.164 0.000 0.926 42 L CA -0.590 54.314 54.840 0.107 0.000 0.917 42 L CB 1.941 43.992 42.059 -0.014 0.000 1.361 42 L HN 0.918 nan 8.230 nan 0.000 0.417 43 K N 3.230 123.717 120.400 0.145 0.000 2.610 43 K HA 0.455 4.775 4.320 0.001 0.000 0.278 43 K C -2.031 174.592 176.600 0.038 0.000 0.964 43 K CA -0.927 55.408 56.287 0.079 0.000 0.859 43 K CB 1.586 34.131 32.500 0.075 0.000 1.434 43 K HN 0.607 nan 8.250 nan 0.000 0.410 44 Q N 2.841 122.655 119.800 0.024 0.000 2.282 44 Q HA 0.670 5.011 4.340 0.001 0.000 0.260 44 Q C -1.214 174.795 176.000 0.015 0.000 0.964 44 Q CA -0.917 54.896 55.803 0.016 0.000 0.880 44 Q CB 1.270 30.012 28.738 0.008 0.000 1.286 44 Q HN 0.672 nan 8.270 nan 0.000 0.445 45 L N -0.329 120.911 121.223 0.028 0.000 2.568 45 L HA 0.738 5.079 4.340 0.001 0.000 0.257 45 L C -1.518 175.366 176.870 0.022 0.000 1.024 45 L CA -1.208 53.642 54.840 0.017 0.000 0.854 45 L CB 1.687 43.756 42.059 0.017 0.000 1.460 45 L HN 0.293 nan 8.230 nan 0.000 0.409 46 V N 1.443 121.352 119.914 -0.007 0.000 2.347 46 V HA 0.475 4.596 4.120 0.001 0.000 0.280 46 V C -1.982 174.089 176.094 -0.039 0.000 1.021 46 V CA -1.306 60.984 62.300 -0.016 0.000 0.847 46 V CB 1.082 32.887 31.823 -0.030 0.000 0.990 46 V HN 0.704 nan 8.190 nan 0.000 0.444 47 P HA 0.285 nan 4.420 nan 0.000 0.270 47 P C -0.252 176.980 177.300 -0.113 0.000 1.223 47 P CA -0.038 62.991 63.100 -0.119 0.000 0.785 47 P CB 0.396 32.057 31.700 -0.065 0.000 0.923 48 T N -2.209 112.252 114.554 -0.155 0.000 2.912 48 T HA 0.328 4.678 4.350 0.001 0.000 0.288 48 T C 0.956 175.595 174.700 -0.101 0.000 1.030 48 T CA -1.007 61.028 62.100 -0.109 0.000 1.020 48 T CB 1.845 70.648 68.868 -0.108 0.000 1.056 48 T HN 0.310 nan 8.240 nan 0.000 0.480 49 K N 0.936 121.301 120.400 -0.058 0.000 2.049 49 K HA -0.288 4.033 4.320 0.001 0.000 0.219 49 K C 1.389 177.973 176.600 -0.028 0.000 1.056 49 K CA 2.567 58.837 56.287 -0.028 0.000 0.946 49 K CB -0.524 31.971 32.500 -0.009 0.000 0.723 49 K HN 0.717 nan 8.250 nan 0.000 0.453 50 D N 0.776 121.147 120.400 -0.047 0.000 2.126 50 D HA -0.236 4.404 4.640 0.001 0.000 0.190 50 D C 2.045 178.296 176.300 -0.081 0.000 1.001 50 D CA 1.503 55.472 54.000 -0.051 0.000 0.841 50 D CB -0.340 40.418 40.800 -0.070 0.000 0.949 50 D HN 0.227 nan 8.370 nan 0.000 0.446 51 L N 1.061 122.185 121.223 -0.165 0.000 2.017 51 L HA -0.089 4.252 4.340 0.001 0.000 0.208 51 L C 2.306 179.061 176.870 -0.191 0.000 1.073 51 L CA 1.935 56.602 54.840 -0.289 0.000 0.745 51 L CB -0.706 41.049 42.059 -0.507 0.000 0.894 51 L HN -0.018 nan 8.230 nan 0.000 0.432 52 A N -0.763 122.000 122.820 -0.095 0.000 1.877 52 A HA -0.213 4.108 4.320 0.001 0.000 0.216 52 A C 2.169 179.870 177.584 0.195 0.000 1.186 52 A CA 1.820 53.895 52.037 0.064 0.000 0.620 52 A CB -0.644 18.398 19.000 0.070 0.000 0.822 52 A HN 0.613 nan 8.150 nan 0.000 0.443 53 E N -0.746 119.556 120.200 0.170 0.000 2.106 53 E HA -0.111 4.240 4.350 0.001 0.000 0.192 53 E C 2.235 178.983 176.600 0.246 0.000 0.984 53 E CA 1.083 57.668 56.400 0.308 0.000 0.806 53 E CB -0.159 29.697 29.700 0.260 0.000 0.750 53 E HN 0.542 nan 8.360 nan 0.000 0.458 54 S N -0.154 115.615 115.700 0.116 0.000 2.383 54 S HA -0.192 4.278 4.470 0.001 0.000 0.227 54 S C 1.936 176.587 174.600 0.084 0.000 1.026 54 S CA 1.335 59.573 58.200 0.063 0.000 0.981 54 S CB -0.158 63.033 63.200 -0.015 0.000 0.818 54 S HN 0.373 nan 8.310 nan 0.000 0.472 55 H N -0.627 118.439 119.070 -0.007 0.000 2.326 55 H HA 0.024 4.581 4.556 0.001 0.000 0.301 55 H C 0.478 175.823 175.328 0.029 0.000 1.081 55 H CA 1.778 57.808 56.048 -0.029 0.000 1.334 55 H CB -0.236 29.489 29.762 -0.062 0.000 1.385 55 H HN 0.402 nan 8.280 nan 0.000 0.504 56 Y N 0.457 120.872 120.300 0.193 0.000 2.775 56 Y HA 0.387 4.938 4.550 0.002 0.000 0.349 56 Y C 1.640 177.760 175.900 0.368 0.000 1.094 56 Y CA 0.043 58.312 58.100 0.282 0.000 1.467 56 Y CB -0.607 38.083 38.460 0.384 0.000 1.272 56 Y HN 0.413 nan 8.280 nan 0.000 0.515 57 A N 0.108 123.108 122.820 0.300 0.000 1.969 57 A HA -0.182 4.138 4.320 0.001 0.000 0.218 57 A C 2.016 179.630 177.584 0.051 0.000 1.169 57 A CA 1.411 53.532 52.037 0.141 0.000 0.635 57 A CB -0.389 18.646 19.000 0.058 0.000 0.810 57 A HN 0.626 nan 8.150 nan 0.000 0.445 58 E N -1.055 119.171 120.200 0.044 0.000 2.533 58 E HA -0.150 4.201 4.350 0.001 0.000 0.201 58 E C 0.459 176.869 176.600 -0.318 0.000 1.097 58 E CA 0.887 57.205 56.400 -0.136 0.000 0.887 58 E CB -0.348 29.249 29.700 -0.171 0.000 0.855 58 E HN 0.779 nan 8.360 nan 0.000 0.540 59 H N -0.356 118.778 119.070 0.107 0.000 3.398 59 H HA 0.151 4.708 4.556 0.001 0.000 0.260 59 H C 1.282 176.457 175.328 -0.255 0.000 1.189 59 H CA -0.088 55.997 56.048 0.063 0.000 1.145 59 H CB 0.504 30.451 29.762 0.308 0.000 1.599 59 H HN 0.130 nan 8.280 nan 0.000 0.615 60 K N 1.923 122.052 120.400 -0.452 0.000 2.097 60 K HA -0.214 4.107 4.320 0.001 0.000 0.214 60 K C 1.391 177.532 176.600 -0.766 0.000 1.052 60 K CA 1.751 57.337 56.287 -1.168 0.000 0.932 60 K CB 0.073 32.166 32.500 -0.677 0.000 0.716 60 K HN 0.200 nan 8.250 nan 0.000 0.455 61 E N 0.559 120.533 120.200 -0.377 0.000 2.359 61 E HA -0.012 4.339 4.350 0.001 0.000 0.187 61 E C -0.532 175.961 176.600 -0.177 0.000 1.081 61 E CA -0.224 56.037 56.400 -0.231 0.000 0.929 61 E CB 0.316 29.927 29.700 -0.149 0.000 1.086 61 E HN 0.172 nan 8.360 nan 0.000 0.462 62 R N 0.254 120.609 120.500 -0.242 0.000 2.604 62 R HA 0.212 4.553 4.340 0.001 0.000 0.287 62 R C -1.632 174.472 176.300 -0.326 0.000 0.970 62 R CA -1.788 54.146 56.100 -0.275 0.000 0.946 62 R CB 0.890 30.944 30.300 -0.410 0.000 1.127 62 R HN 0.001 nan 8.270 nan 0.000 0.473 63 P HA -0.204 nan 4.420 nan 0.000 0.215 63 P C 1.179 178.439 177.300 -0.067 0.000 1.163 63 P CA 1.847 64.910 63.100 -0.062 0.000 0.894 63 P CB -0.190 31.545 31.700 0.059 0.000 0.791 64 F N -2.466 117.521 119.950 0.063 0.000 2.699 64 F HA 0.090 4.617 4.527 0.001 0.000 0.298 64 F C 2.073 177.888 175.800 0.026 0.000 1.154 64 F CA -0.462 57.548 58.000 0.017 0.000 1.457 64 F CB -1.734 37.245 39.000 -0.035 0.000 1.106 64 F HN -0.229 nan 8.300 nan 0.000 0.585 65 F N 2.586 122.133 119.950 -0.672 0.000 2.027 65 F HA -0.105 4.423 4.527 0.001 0.000 0.297 65 F C 2.550 178.301 175.800 -0.083 0.000 1.129 65 F CA 1.947 59.724 58.000 -0.372 0.000 1.195 65 F CB -1.039 37.772 39.000 -0.316 0.000 0.960 65 F HN 0.112 nan 8.300 nan 0.000 0.485 66 G N -0.597 108.157 108.800 -0.078 0.000 2.606 66 G HA2 -0.359 3.602 3.960 0.001 0.000 0.221 66 G HA3 -0.359 3.602 3.960 0.001 0.000 0.221 66 G C 1.885 176.687 174.900 -0.162 0.000 1.152 66 G CA 1.129 46.157 45.100 -0.121 0.000 0.765 66 G HN 0.753 nan 8.290 nan 0.000 0.595 67 G N 0.074 108.832 108.800 -0.069 0.000 2.422 67 G HA2 0.004 3.965 3.960 0.001 0.000 0.218 67 G HA3 0.004 3.965 3.960 0.001 0.000 0.218 67 G C 1.723 176.624 174.900 0.001 0.000 1.140 67 G CA 0.832 45.924 45.100 -0.012 0.000 0.775 67 G HN 0.366 nan 8.290 nan 0.000 0.545 68 L N 0.565 121.746 121.223 -0.071 0.000 1.970 68 L HA -0.076 4.265 4.340 0.001 0.000 0.212 68 L C 3.116 179.994 176.870 0.013 0.000 1.071 68 L CA 1.286 56.091 54.840 -0.059 0.000 0.751 68 L CB -0.638 41.269 42.059 -0.254 0.000 0.889 68 L HN 0.103 nan 8.230 nan 0.000 0.432 69 V N -1.597 118.214 119.914 -0.172 0.000 2.392 69 V HA -0.307 3.814 4.120 0.001 0.000 0.249 69 V C 2.688 178.783 176.094 0.001 0.000 1.059 69 V CA 1.843 64.102 62.300 -0.068 0.000 1.051 69 V CB -0.732 30.953 31.823 -0.230 0.000 0.658 69 V HN 0.572 nan 8.190 nan 0.000 0.455 70 S N -0.489 115.207 115.700 -0.007 0.000 2.356 70 S HA -0.217 4.254 4.470 0.001 0.000 0.223 70 S C 1.914 176.573 174.600 0.098 0.000 1.032 70 S CA 1.956 60.179 58.200 0.038 0.000 1.005 70 S CB -0.404 62.819 63.200 0.040 0.000 0.867 70 S HN 0.594 nan 8.310 nan 0.000 0.449 71 F N 1.540 121.492 119.950 0.004 0.000 2.206 71 F HA 0.226 4.754 4.527 0.002 0.000 0.298 71 F C 1.812 177.646 175.800 0.057 0.000 1.090 71 F CA 1.060 59.076 58.000 0.027 0.000 1.323 71 F CB -0.372 38.642 39.000 0.024 0.000 1.028 71 F HN 0.254 nan 8.300 nan 0.000 0.492 72 I N 0.221 120.742 120.570 -0.081 0.000 3.291 72 I HA -0.165 4.006 4.170 0.001 0.000 0.279 72 I C 1.588 177.646 176.117 -0.098 0.000 1.294 72 I CA 1.484 62.703 61.300 -0.135 0.000 1.428 72 I CB -0.335 37.767 38.000 0.171 0.000 1.070 72 I HN 0.365 nan 8.210 nan 0.000 0.478 73 T N -3.418 111.093 114.554 -0.072 0.000 3.044 73 T HA 0.031 4.381 4.350 0.001 0.000 0.250 73 T C 1.827 176.482 174.700 -0.076 0.000 1.081 73 T CA 0.519 62.586 62.100 -0.054 0.000 1.040 73 T CB -0.212 68.639 68.868 -0.027 0.000 0.962 73 T HN 0.385 nan 8.240 nan 0.000 0.506 74 S N 0.680 116.309 115.700 -0.117 0.000 2.481 74 S HA 0.405 4.876 4.470 0.001 0.000 0.231 74 S C 1.142 175.684 174.600 -0.097 0.000 0.996 74 S CA 0.253 58.399 58.200 -0.090 0.000 0.942 74 S CB -0.328 62.839 63.200 -0.056 0.000 0.768 74 S HN 0.869 nan 8.310 nan 0.000 0.520 75 G N 0.403 109.120 108.800 -0.138 0.000 2.706 75 G HA2 0.578 4.539 3.960 0.001 0.000 0.307 75 G HA3 0.578 4.539 3.960 0.001 0.000 0.307 75 G C -3.544 171.308 174.900 -0.080 0.000 1.307 75 G CA -1.427 43.615 45.100 -0.097 0.000 0.790 75 G HN 0.061 nan 8.290 nan 0.000 0.503 76 P HA 0.422 nan 4.420 nan 0.000 0.268 76 P C -0.672 176.608 177.300 -0.034 0.000 1.204 76 P CA -0.164 62.918 63.100 -0.031 0.000 0.768 76 P CB 1.395 33.081 31.700 -0.023 0.000 0.842 77 V N 3.883 123.794 119.914 -0.005 0.000 2.709 77 V HA 0.378 4.499 4.120 0.001 0.000 0.308 77 V C -0.239 175.847 176.094 -0.013 0.000 1.062 77 V CA -0.823 61.470 62.300 -0.012 0.000 0.901 77 V CB 2.423 34.270 31.823 0.039 0.000 1.003 77 V HN 0.403 nan 8.190 nan 0.000 0.425 78 V N 3.717 123.603 119.914 -0.047 0.000 2.334 78 V HA 0.939 5.059 4.120 0.001 0.000 0.281 78 V C 0.206 176.239 176.094 -0.101 0.000 1.016 78 V CA -0.136 62.141 62.300 -0.038 0.000 0.832 78 V CB 0.958 32.770 31.823 -0.018 0.000 0.999 78 V HN 1.114 nan 8.190 nan 0.000 0.439 79 A N 7.862 130.630 122.820 -0.086 0.000 2.293 79 A HA 1.016 5.337 4.320 0.001 0.000 0.302 79 A C -0.149 177.481 177.584 0.076 0.000 1.119 79 A CA -0.546 51.400 52.037 -0.153 0.000 0.823 79 A CB 1.042 19.987 19.000 -0.091 0.000 1.097 79 A HN 1.514 nan 8.150 nan 0.000 0.491 80 M N 0.731 120.317 119.600 -0.023 0.000 2.643 80 M HA 0.642 5.123 4.480 0.001 0.000 0.276 80 M C -1.298 174.886 176.300 -0.193 0.000 1.200 80 M CA -0.852 54.425 55.300 -0.039 0.000 0.863 80 M CB 1.756 34.236 32.600 -0.199 0.000 1.711 80 M HN 0.922 nan 8.290 nan 0.000 0.492 81 V N 1.219 120.919 119.914 -0.358 0.000 2.686 81 V HA 0.762 4.883 4.120 0.001 0.000 0.306 81 V C -2.128 173.720 176.094 -0.410 0.000 1.065 81 V CA -0.278 61.846 62.300 -0.292 0.000 0.894 81 V CB 2.092 33.746 31.823 -0.281 0.000 1.004 81 V HN 0.801 nan 8.190 nan 0.000 0.424 82 F N 3.755 123.569 119.950 -0.227 0.000 2.470 82 F HA 0.680 5.207 4.527 0.001 0.000 0.329 82 F C 0.312 175.997 175.800 -0.192 0.000 1.072 82 F CA -0.310 57.573 58.000 -0.195 0.000 0.989 82 F CB 1.954 40.785 39.000 -0.281 0.000 1.193 82 F HN 0.669 nan 8.300 nan 0.000 0.481 83 E N 1.114 121.380 120.200 0.109 0.000 2.222 83 E HA 0.714 5.065 4.350 0.001 0.000 0.267 83 E C -0.759 175.938 176.600 0.163 0.000 0.884 83 E CA -0.651 55.784 56.400 0.058 0.000 0.764 83 E CB 1.920 31.650 29.700 0.051 0.000 1.169 83 E HN 0.840 nan 8.360 nan 0.000 0.413 84 G N 2.834 111.701 108.800 0.111 0.000 2.368 84 G HA2 0.088 4.048 3.960 0.001 0.000 0.293 84 G HA3 0.088 4.048 3.960 0.001 0.000 0.293 84 G C -1.542 173.495 174.900 0.230 0.000 1.467 84 G CA -1.002 44.320 45.100 0.370 0.000 0.804 84 G HN 0.477 nan 8.290 nan 0.000 0.535 85 K N 0.199 120.815 120.400 0.361 0.000 2.412 85 K HA 0.425 4.745 4.320 0.001 0.000 0.284 85 K C 1.275 178.004 176.600 0.214 0.000 1.046 85 K CA 0.982 57.384 56.287 0.192 0.000 0.999 85 K CB 0.090 32.743 32.500 0.254 0.000 0.941 85 K HN 1.964 nan 8.250 nan 0.000 0.474 86 G N 3.060 111.915 108.800 0.092 0.000 2.283 86 G HA2 -0.279 3.681 3.960 0.001 0.000 0.280 86 G HA3 -0.279 3.681 3.960 0.001 0.000 0.280 86 G C 0.594 175.508 174.900 0.022 0.000 1.029 86 G CA 0.438 45.578 45.100 0.067 0.000 0.840 86 G HN 0.591 nan 8.290 nan 0.000 0.505 87 V N -0.573 119.272 119.914 -0.115 0.000 2.469 87 V HA -0.199 3.922 4.120 0.001 0.000 0.251 87 V C 2.714 178.633 176.094 -0.291 0.000 1.064 87 V CA 2.819 64.836 62.300 -0.471 0.000 1.066 87 V CB -0.123 31.287 31.823 -0.689 0.000 0.667 87 V HN 0.461 nan 8.190 nan 0.000 0.461 88 V N 0.588 120.416 119.914 -0.143 0.000 2.307 88 V HA -0.155 3.965 4.120 0.001 0.000 0.245 88 V C 2.809 178.879 176.094 -0.040 0.000 1.045 88 V CA 2.105 64.355 62.300 -0.083 0.000 1.024 88 V CB -1.376 30.426 31.823 -0.035 0.000 0.651 88 V HN 0.620 nan 8.190 nan 0.000 0.449 89 A N -0.849 121.966 122.820 -0.008 0.000 1.968 89 A HA -0.164 4.157 4.320 0.001 0.000 0.217 89 A C 2.519 180.128 177.584 0.041 0.000 1.169 89 A CA 1.905 53.954 52.037 0.020 0.000 0.638 89 A CB -0.606 18.413 19.000 0.030 0.000 0.812 89 A HN 0.445 nan 8.150 nan 0.000 0.446 90 S N -0.403 115.334 115.700 0.063 0.000 2.368 90 S HA 0.010 4.480 4.470 0.001 0.000 0.224 90 S C 2.205 176.904 174.600 0.164 0.000 1.029 90 S CA 1.394 59.679 58.200 0.141 0.000 0.988 90 S CB -0.418 62.956 63.200 0.290 0.000 0.838 90 S HN 0.757 nan 8.310 nan 0.000 0.462 91 A N 2.125 125.007 122.820 0.103 0.000 1.902 91 A HA -0.055 4.266 4.320 0.001 0.000 0.217 91 A C 2.239 179.903 177.584 0.132 0.000 1.181 91 A CA 1.128 53.272 52.037 0.178 0.000 0.623 91 A CB -0.581 18.348 19.000 -0.119 0.000 0.818 91 A HN 0.388 nan 8.150 nan 0.000 0.443 92 R N -0.936 119.592 120.500 0.047 0.000 2.081 92 R HA -0.102 4.239 4.340 0.001 0.000 0.235 92 R C 2.068 178.396 176.300 0.047 0.000 1.131 92 R CA 1.489 57.608 56.100 0.032 0.000 0.960 92 R CB -1.208 29.100 30.300 0.013 0.000 0.856 92 R HN 0.544 nan 8.270 nan 0.000 0.436 93 L N 0.601 121.856 121.223 0.053 0.000 2.083 93 L HA -0.066 4.275 4.340 0.001 0.000 0.209 93 L C 2.158 179.049 176.870 0.036 0.000 1.083 93 L CA 1.595 56.459 54.840 0.041 0.000 0.752 93 L CB -0.276 41.809 42.059 0.044 0.000 0.899 93 L HN 0.112 nan 8.230 nan 0.000 0.433 94 M N -1.469 118.165 119.600 0.057 0.000 2.394 94 M HA -0.131 4.350 4.480 0.001 0.000 0.264 94 M C 2.039 178.354 176.300 0.025 0.000 1.073 94 M CA 1.382 56.691 55.300 0.014 0.000 1.111 94 M CB -0.188 32.397 32.600 -0.025 0.000 1.401 94 M HN 0.266 nan 8.290 nan 0.000 0.448 95 I N -0.426 120.185 120.570 0.069 0.000 2.277 95 I HA 0.028 4.198 4.170 0.001 0.000 0.243 95 I C 1.329 177.470 176.117 0.041 0.000 1.094 95 I CA 0.866 62.207 61.300 0.070 0.000 1.393 95 I CB -0.375 37.667 38.000 0.069 0.000 1.078 95 I HN 0.453 nan 8.210 nan 0.000 0.417 96 G N 0.293 109.110 108.800 0.028 0.000 2.352 96 G HA2 -0.065 3.895 3.960 0.001 0.000 0.324 96 G HA3 -0.065 3.895 3.960 0.001 0.000 0.324 96 G C -0.512 174.399 174.900 0.017 0.000 1.249 96 G CA -0.393 44.716 45.100 0.015 0.000 1.053 96 G HN 0.264 nan 8.290 nan 0.000 0.492 97 V N -3.124 116.796 119.914 0.011 0.000 3.503 97 V HA 0.812 4.933 4.120 0.001 0.000 0.294 97 V C 1.776 177.875 176.094 0.008 0.000 1.102 97 V CA 0.967 63.274 62.300 0.011 0.000 0.979 97 V CB 0.515 32.342 31.823 0.006 0.000 1.240 97 V HN 1.231 nan 8.190 nan 0.000 0.444 98 T N 0.664 115.219 114.554 0.002 0.000 2.708 98 T HA -0.134 4.217 4.350 0.001 0.000 0.266 98 T C 0.910 175.589 174.700 -0.036 0.000 1.037 98 T CA 2.212 64.301 62.100 -0.019 0.000 1.146 98 T CB -0.567 68.279 68.868 -0.038 0.000 0.865 98 T HN 0.811 nan 8.240 nan 0.000 0.435 99 N N 1.508 120.189 118.700 -0.033 0.000 2.422 99 N HA 0.134 4.874 4.740 0.001 0.000 0.264 99 N C -2.227 173.270 175.510 -0.022 0.000 1.063 99 N CA -1.805 51.223 53.050 -0.037 0.000 0.959 99 N CB 1.652 40.119 38.487 -0.034 0.000 1.087 99 N HN -0.101 nan 8.380 nan 0.000 0.483 100 P HA -0.096 nan 4.420 nan 0.000 0.220 100 P C 0.824 178.115 177.300 -0.015 0.000 1.148 100 P CA 0.907 64.002 63.100 -0.008 0.000 0.803 100 P CB 0.283 31.985 31.700 0.003 0.000 0.782 101 L N -1.559 119.652 121.223 -0.019 0.000 2.291 101 L HA -0.039 4.301 4.340 0.001 0.000 0.214 101 L C 2.146 179.004 176.870 -0.021 0.000 1.120 101 L CA 1.085 55.913 54.840 -0.021 0.000 0.799 101 L CB -0.691 41.355 42.059 -0.021 0.000 0.925 101 L HN -0.034 nan 8.230 nan 0.000 0.446 102 A N -1.356 121.452 122.820 -0.019 0.000 2.195 102 A HA 0.122 4.442 4.320 0.001 0.000 0.210 102 A C 1.200 178.774 177.584 -0.017 0.000 1.165 102 A CA -0.010 52.017 52.037 -0.017 0.000 0.806 102 A CB -0.001 18.990 19.000 -0.014 0.000 0.847 102 A HN 0.242 nan 8.150 nan 0.000 0.482 103 S N 0.613 116.302 115.700 -0.019 0.000 2.565 103 S HA 0.531 5.002 4.470 0.001 0.000 0.276 103 S C 0.485 175.065 174.600 -0.032 0.000 1.326 103 S CA -0.081 58.107 58.200 -0.020 0.000 1.045 103 S CB 1.138 64.329 63.200 -0.015 0.000 0.918 103 S HN 0.641 nan 8.310 nan 0.000 0.505 104 A N 3.962 126.762 122.820 -0.033 0.000 2.351 104 A HA 0.547 4.868 4.320 0.001 0.000 0.257 104 A C -2.566 174.979 177.584 -0.064 0.000 1.087 104 A CA -1.597 50.415 52.037 -0.043 0.000 0.798 104 A CB -0.408 18.571 19.000 -0.035 0.000 1.033 104 A HN 0.478 nan 8.150 nan 0.000 0.488 105 P HA 0.353 nan 4.420 nan 0.000 0.267 105 P C 0.950 178.192 177.300 -0.096 0.000 1.205 105 P CA 1.525 64.564 63.100 -0.102 0.000 0.765 105 P CB 0.966 32.613 31.700 -0.089 0.000 0.828 106 G N 1.764 110.492 108.800 -0.121 0.000 2.481 106 G HA2 -0.176 3.784 3.960 0.001 0.000 0.200 106 G HA3 -0.176 3.784 3.960 0.001 0.000 0.200 106 G C 0.311 175.154 174.900 -0.094 0.000 1.012 106 G CA 0.189 45.229 45.100 -0.100 0.000 0.676 106 G HN 0.754 nan 8.290 nan 0.000 0.488 107 S N 0.455 116.106 115.700 -0.083 0.000 2.632 107 S HA 0.707 5.177 4.470 0.001 0.000 0.271 107 S C 1.565 176.137 174.600 -0.047 0.000 1.260 107 S CA -0.082 58.086 58.200 -0.054 0.000 1.010 107 S CB 1.669 64.851 63.200 -0.030 0.000 0.965 107 S HN 0.376 nan 8.310 nan 0.000 0.534 108 I N 0.957 121.538 120.570 0.018 0.000 2.142 108 I HA -0.161 4.010 4.170 0.001 0.000 0.240 108 I C 2.959 179.161 176.117 0.141 0.000 1.078 108 I CA 1.363 62.742 61.300 0.131 0.000 1.343 108 I CB -0.327 37.764 38.000 0.151 0.000 1.046 108 I HN 0.687 nan 8.210 nan 0.000 0.405 109 R N 0.474 121.023 120.500 0.081 0.000 2.115 109 R HA -0.077 4.263 4.340 0.001 0.000 0.230 109 R C 2.310 178.616 176.300 0.009 0.000 1.111 109 R CA 1.270 57.410 56.100 0.067 0.000 0.976 109 R CB -0.516 29.811 30.300 0.045 0.000 0.870 109 R HN 0.462 nan 8.270 nan 0.000 0.445 110 G N 0.131 108.908 108.800 -0.038 0.000 2.511 110 G HA2 -0.171 3.790 3.960 0.001 0.000 0.217 110 G HA3 -0.171 3.790 3.960 0.001 0.000 0.217 110 G C 0.738 175.545 174.900 -0.156 0.000 1.133 110 G CA 0.432 45.485 45.100 -0.078 0.000 0.792 110 G HN 0.177 nan 8.290 nan 0.000 0.539 111 D N -0.343 119.888 120.400 -0.282 0.000 2.262 111 D HA 0.102 4.743 4.640 0.001 0.000 0.212 111 D C 1.367 177.256 176.300 -0.686 0.000 0.964 111 D CA 0.461 54.116 54.000 -0.575 0.000 0.875 111 D CB 0.082 40.317 40.800 -0.941 0.000 0.996 111 D HN 0.366 nan 8.370 nan 0.000 0.497 112 F N -0.120 119.825 119.950 -0.008 0.000 2.746 112 F HA 0.359 4.886 4.527 0.001 0.000 0.313 112 F C 1.416 177.216 175.800 0.000 0.000 1.095 112 F CA -0.408 57.591 58.000 -0.002 0.000 1.224 112 F CB 0.281 39.283 39.000 0.004 0.000 1.060 112 F HN -0.224 nan 8.300 nan 0.000 0.584 113 G N -0.124 108.752 108.800 0.127 0.000 2.437 113 G HA2 0.506 4.467 3.960 0.001 0.000 0.319 113 G HA3 0.506 4.467 3.960 0.001 0.000 0.319 113 G C 0.053 174.970 174.900 0.029 0.000 1.158 113 G CA -0.176 44.971 45.100 0.079 0.000 0.899 113 G HN -0.056 nan 8.290 nan 0.000 0.502 114 V N -0.054 119.871 119.914 0.017 0.000 3.294 114 V HA 0.196 4.316 4.120 0.001 0.000 0.255 114 V C -0.277 175.805 176.094 -0.020 0.000 1.528 114 V CA 0.455 62.753 62.300 -0.003 0.000 1.086 114 V CB 1.143 32.967 31.823 0.001 0.000 0.906 114 V HN 0.654 nan 8.190 nan 0.000 0.433 115 D N -0.208 120.174 120.400 -0.029 0.000 2.375 115 D HA 0.301 4.941 4.640 0.001 0.000 0.247 115 D C 0.982 177.238 176.300 -0.072 0.000 1.061 115 D CA -0.100 53.867 54.000 -0.056 0.000 0.834 115 D CB 2.635 43.391 40.800 -0.074 0.000 1.247 115 D HN -0.090 nan 8.370 nan 0.000 0.489 116 V N 3.448 123.311 119.914 -0.086 0.000 2.392 116 V HA -0.135 3.986 4.120 0.001 0.000 0.249 116 V C 2.267 178.273 176.094 -0.147 0.000 1.059 116 V CA 2.243 64.475 62.300 -0.114 0.000 1.051 116 V CB -0.528 31.209 31.823 -0.143 0.000 0.658 116 V HN 0.745 nan 8.190 nan 0.000 0.455 117 G N -0.421 108.280 108.800 -0.165 0.000 2.650 117 G HA2 -0.076 3.884 3.960 0.001 0.000 0.214 117 G HA3 -0.076 3.884 3.960 0.001 0.000 0.214 117 G C 0.976 175.689 174.900 -0.312 0.000 1.136 117 G CA -0.051 44.915 45.100 -0.222 0.000 0.789 117 G HN 0.357 nan 8.290 nan 0.000 0.536 118 R N 0.403 120.773 120.500 -0.216 0.000 2.748 118 R HA 0.425 4.766 4.340 0.001 0.000 0.283 118 R C 0.632 176.920 176.300 -0.020 0.000 1.507 118 R CA -0.293 55.701 56.100 -0.177 0.000 1.666 118 R CB 0.615 30.816 30.300 -0.166 0.000 1.237 118 R HN 0.136 nan 8.270 nan 0.000 0.633 119 A N 0.625 123.461 122.820 0.026 0.000 2.238 119 A HA 0.167 4.487 4.320 0.001 0.000 0.208 119 A C 1.323 178.972 177.584 0.109 0.000 1.177 119 A CA 0.263 52.336 52.037 0.060 0.000 0.804 119 A CB -0.459 18.571 19.000 0.049 0.000 0.823 119 A HN 0.713 nan 8.150 nan 0.000 0.482 120 I N -3.043 117.612 120.570 0.142 0.000 4.205 120 I HA -0.315 3.855 4.170 0.001 0.000 0.094 120 I C 0.380 176.572 176.117 0.125 0.000 0.521 120 I CA 1.627 63.008 61.300 0.134 0.000 1.179 120 I CB -0.917 37.150 38.000 0.113 0.000 1.046 120 I HN 0.489 nan 8.210 nan 0.000 0.179 121 I N -0.832 119.817 120.570 0.132 0.000 2.841 121 I HA 0.427 4.598 4.170 0.001 0.000 0.298 121 I C -0.726 175.481 176.117 0.150 0.000 1.304 121 I CA -0.666 60.701 61.300 0.112 0.000 1.019 121 I CB 1.941 39.991 38.000 0.083 0.000 1.282 121 I HN 0.184 nan 8.210 nan 0.000 0.432 122 H N 5.174 124.277 119.070 0.055 0.000 2.499 122 H HA 0.848 5.404 4.556 0.001 0.000 0.340 122 H C -0.781 174.557 175.328 0.016 0.000 1.148 122 H CA -0.147 55.968 56.048 0.112 0.000 1.215 122 H CB 2.068 31.950 29.762 0.200 0.000 1.529 122 H HN 0.731 nan 8.280 nan 0.000 0.510 123 G N 2.054 110.350 108.800 -0.841 0.000 2.731 123 G HA2 0.362 4.322 3.960 0.001 0.000 0.298 123 G HA3 0.362 4.322 3.960 0.001 0.000 0.298 123 G C -1.121 173.454 174.900 -0.541 0.000 1.424 123 G CA -0.831 43.942 45.100 -0.545 0.000 1.029 123 G HN 0.722 nan 8.290 nan 0.000 0.518 124 S N 0.700 116.284 115.700 -0.192 0.000 2.558 124 S HA 0.071 4.542 4.470 0.001 0.000 0.291 124 S C 1.076 175.678 174.600 0.004 0.000 1.306 124 S CA 0.528 58.751 58.200 0.038 0.000 1.056 124 S CB 1.006 64.289 63.200 0.138 0.000 0.836 124 S HN 0.819 nan 8.310 nan 0.000 0.504 125 D N -0.152 120.285 120.400 0.062 0.000 2.339 125 D HA 0.094 4.734 4.640 0.001 0.000 0.217 125 D C 0.481 176.808 176.300 0.046 0.000 1.050 125 D CA 0.090 54.122 54.000 0.053 0.000 0.856 125 D CB -0.059 40.791 40.800 0.083 0.000 0.922 125 D HN 0.439 nan 8.370 nan 0.000 0.518 126 S N -2.200 113.528 115.700 0.048 0.000 2.643 126 S HA 0.230 4.701 4.470 0.001 0.000 0.266 126 S C 0.510 175.132 174.600 0.038 0.000 1.130 126 S CA -0.340 57.882 58.200 0.037 0.000 0.817 126 S CB 0.917 64.140 63.200 0.038 0.000 1.107 126 S HN -0.196 nan 8.310 nan 0.000 0.471 127 V N 1.391 121.321 119.914 0.027 0.000 2.358 127 V HA -0.100 4.021 4.120 0.001 0.000 0.246 127 V C 2.506 178.620 176.094 0.033 0.000 1.047 127 V CA 2.492 64.806 62.300 0.024 0.000 1.035 127 V CB -1.347 30.484 31.823 0.014 0.000 0.658 127 V HN 0.897 nan 8.190 nan 0.000 0.452 128 E N 0.246 120.465 120.200 0.032 0.000 2.058 128 E HA -0.185 4.166 4.350 0.001 0.000 0.194 128 E C 2.456 179.083 176.600 0.046 0.000 0.997 128 E CA 1.640 58.060 56.400 0.032 0.000 0.801 128 E CB -0.563 29.152 29.700 0.027 0.000 0.746 128 E HN 0.451 nan 8.360 nan 0.000 0.450 129 S N -0.707 115.029 115.700 0.059 0.000 2.402 129 S HA -0.075 4.395 4.470 0.001 0.000 0.229 129 S C 1.882 176.551 174.600 0.114 0.000 1.021 129 S CA 0.933 59.184 58.200 0.084 0.000 0.974 129 S CB -0.220 63.041 63.200 0.102 0.000 0.800 129 S HN 0.361 nan 8.310 nan 0.000 0.484 130 A N 1.691 124.576 122.820 0.108 0.000 1.841 130 A HA -0.048 4.272 4.320 0.001 0.000 0.214 130 A C 1.971 179.616 177.584 0.102 0.000 1.195 130 A CA 1.432 53.547 52.037 0.130 0.000 0.611 130 A CB -1.004 18.050 19.000 0.090 0.000 0.835 130 A HN 0.656 nan 8.150 nan 0.000 0.443 131 N N -1.068 117.671 118.700 0.064 0.000 2.364 131 N HA -0.157 4.584 4.740 0.001 0.000 0.183 131 N C 2.046 177.586 175.510 0.050 0.000 1.022 131 N CA 0.793 53.871 53.050 0.047 0.000 0.883 131 N CB -0.076 38.429 38.487 0.029 0.000 0.965 131 N HN 0.494 nan 8.380 nan 0.000 0.438 132 R N 1.419 121.952 120.500 0.055 0.000 2.057 132 R HA -0.071 4.270 4.340 0.001 0.000 0.229 132 R C 1.466 177.800 176.300 0.056 0.000 1.136 132 R CA 1.215 57.343 56.100 0.048 0.000 0.952 132 R CB -0.001 30.325 30.300 0.044 0.000 0.848 132 R HN 0.233 nan 8.270 nan 0.000 0.430 133 E N 0.310 120.556 120.200 0.077 0.000 2.150 133 E HA -0.130 4.220 4.350 0.001 0.000 0.193 133 E C 2.026 178.594 176.600 -0.053 0.000 0.985 133 E CA 1.141 57.571 56.400 0.050 0.000 0.814 133 E CB -0.024 29.742 29.700 0.109 0.000 0.752 133 E HN 0.396 nan 8.360 nan 0.000 0.466 134 I N 0.989 121.586 120.570 0.045 0.000 2.286 134 I HA -0.268 3.902 4.170 0.001 0.000 0.248 134 I C 2.469 178.698 176.117 0.187 0.000 1.115 134 I CA 0.891 62.273 61.300 0.136 0.000 1.392 134 I CB -0.243 37.812 38.000 0.092 0.000 1.065 134 I HN 0.098 nan 8.210 nan 0.000 0.418 135 A N 0.860 123.741 122.820 0.101 0.000 1.930 135 A HA -0.114 4.207 4.320 0.001 0.000 0.217 135 A C 2.282 179.897 177.584 0.051 0.000 1.175 135 A CA 1.231 53.315 52.037 0.078 0.000 0.627 135 A CB -0.673 18.351 19.000 0.040 0.000 0.815 135 A HN 0.381 nan 8.150 nan 0.000 0.443 136 L N -2.906 118.327 121.223 0.018 0.000 2.109 136 L HA -0.160 4.181 4.340 0.001 0.000 0.207 136 L C 2.413 179.139 176.870 -0.240 0.000 1.086 136 L CA 1.070 55.844 54.840 -0.110 0.000 0.760 136 L CB -0.466 41.504 42.059 -0.148 0.000 0.910 136 L HN 0.597 nan 8.230 nan 0.000 0.437 137 W N -1.128 120.014 121.300 -0.263 0.000 2.812 137 W HA 0.134 4.795 4.660 0.001 0.000 0.263 137 W C 0.310 176.527 176.519 -0.504 0.000 1.284 137 W CA -0.294 56.799 57.345 -0.421 0.000 1.430 137 W CB 0.113 29.203 29.460 -0.617 0.000 1.088 137 W HN -0.181 nan 8.180 nan 0.000 0.623 138 F N 0.616 120.632 119.950 0.110 0.000 2.551 138 F HA 0.394 4.922 4.527 0.001 0.000 0.316 138 F C 0.314 176.130 175.800 0.026 0.000 1.089 138 F CA -1.643 56.403 58.000 0.077 0.000 0.915 138 F CB 1.225 40.278 39.000 0.088 0.000 1.186 138 F HN -0.541 nan 8.300 nan 0.000 0.456 139 K N 3.110 123.630 120.400 0.200 0.000 2.174 139 K HA 0.255 4.576 4.320 0.001 0.000 0.275 139 K C -1.952 174.721 176.600 0.122 0.000 1.015 139 K CA -1.471 54.881 56.287 0.109 0.000 0.933 139 K CB 0.848 33.388 32.500 0.067 0.000 1.025 139 K HN 0.230 nan 8.250 nan 0.000 0.463 140 P HA -0.237 nan 4.420 nan 0.000 0.220 140 P C 0.605 177.929 177.300 0.040 0.000 1.144 140 P CA 1.195 64.325 63.100 0.050 0.000 0.800 140 P CB 0.202 31.920 31.700 0.030 0.000 0.772 141 E N -0.227 120.001 120.200 0.047 0.000 2.478 141 E HA -0.075 4.276 4.350 0.001 0.000 0.194 141 E C 1.067 177.696 176.600 0.048 0.000 1.045 141 E CA 0.648 57.070 56.400 0.037 0.000 0.868 141 E CB -0.534 29.183 29.700 0.029 0.000 0.885 141 E HN 0.357 nan 8.360 nan 0.000 0.505 142 E N 0.654 120.905 120.200 0.086 0.000 2.489 142 E HA 0.214 4.565 4.350 0.001 0.000 0.193 142 E C -0.025 176.617 176.600 0.069 0.000 1.057 142 E CA -0.036 56.439 56.400 0.124 0.000 0.866 142 E CB 0.339 30.191 29.700 0.253 0.000 0.916 142 E HN 0.180 nan 8.360 nan 0.000 0.500 143 L N 1.541 122.766 121.223 0.002 0.000 2.362 143 L HA 0.362 4.703 4.340 0.001 0.000 0.275 143 L C -0.197 176.640 176.870 -0.055 0.000 0.998 143 L CA -0.801 53.989 54.840 -0.084 0.000 0.820 143 L CB 1.844 43.828 42.059 -0.124 0.000 1.270 143 L HN -0.050 nan 8.230 nan 0.000 0.415 144 L N 1.942 123.125 121.223 -0.067 0.000 2.485 144 L HA 0.045 4.385 4.340 0.001 0.000 0.275 144 L C 1.511 178.360 176.870 -0.034 0.000 1.207 144 L CA 0.098 54.914 54.840 -0.041 0.000 0.855 144 L CB 1.017 43.052 42.059 -0.041 0.000 1.114 144 L HN 0.833 nan 8.230 nan 0.000 0.485 145 T N -0.239 114.304 114.554 -0.019 0.000 2.684 145 T HA 0.024 4.375 4.350 0.001 0.000 0.253 145 T C 0.473 175.167 174.700 -0.011 0.000 1.057 145 T CA 0.338 62.429 62.100 -0.014 0.000 1.162 145 T CB 0.079 68.943 68.868 -0.007 0.000 0.868 145 T HN 0.585 nan 8.240 nan 0.000 0.409 146 E N 1.137 121.335 120.200 -0.004 0.000 2.263 146 E HA 0.551 4.901 4.350 0.001 0.000 0.268 146 E C -1.080 175.526 176.600 0.009 0.000 0.884 146 E CA -0.827 55.574 56.400 0.001 0.000 0.766 146 E CB 2.864 32.566 29.700 0.002 0.000 1.196 146 E HN 0.417 nan 8.360 nan 0.000 0.416 147 V N -0.335 119.590 119.914 0.018 0.000 3.096 147 V HA 0.555 4.675 4.120 0.001 0.000 0.319 147 V C -0.304 175.815 176.094 0.042 0.000 1.103 147 V CA -1.105 61.212 62.300 0.030 0.000 1.016 147 V CB 1.565 33.411 31.823 0.038 0.000 1.090 147 V HN 0.546 nan 8.190 nan 0.000 0.449 148 K N 1.897 122.324 120.400 0.045 0.000 2.432 148 K HA 0.501 4.822 4.320 0.001 0.000 0.226 148 K C -2.471 174.168 176.600 0.066 0.000 1.057 148 K CA -1.238 55.080 56.287 0.051 0.000 1.034 148 K CB 0.478 33.000 32.500 0.036 0.000 1.561 148 K HN 0.606 nan 8.250 nan 0.000 0.492 149 P HA -0.109 nan 4.420 nan 0.000 0.278 149 P C -0.374 176.972 177.300 0.077 0.000 1.270 149 P CA -0.556 62.616 63.100 0.119 0.000 0.800 149 P CB 0.454 32.285 31.700 0.219 0.000 1.142 150 N N 1.317 120.044 118.700 0.046 0.000 2.468 150 N HA -0.007 4.733 4.740 0.001 0.000 0.265 150 N C -1.322 174.190 175.510 0.004 0.000 1.199 150 N CA -1.135 51.919 53.050 0.006 0.000 0.928 150 N CB 0.456 38.923 38.487 -0.034 0.000 1.059 150 N HN 0.176 nan 8.380 nan 0.000 0.467 151 P HA -0.134 nan 4.420 nan 0.000 0.217 151 P C 0.090 177.392 177.300 0.004 0.000 1.148 151 P CA 1.309 64.421 63.100 0.021 0.000 0.828 151 P CB 0.326 32.036 31.700 0.016 0.000 0.783 152 N N -0.753 117.930 118.700 -0.029 0.000 2.327 152 N HA 0.169 4.910 4.740 0.001 0.000 0.231 152 N C 1.324 176.773 175.510 -0.100 0.000 1.130 152 N CA -0.005 53.018 53.050 -0.045 0.000 0.845 152 N CB 0.351 38.813 38.487 -0.041 0.000 1.073 152 N HN 0.245 nan 8.380 nan 0.000 0.496 153 L N -0.622 120.500 121.223 -0.168 0.000 2.286 153 L HA 0.146 4.487 4.340 0.001 0.000 0.203 153 L C -0.164 176.447 176.870 -0.433 0.000 1.068 153 L CA 0.734 55.344 54.840 -0.384 0.000 0.811 153 L CB 0.134 41.819 42.059 -0.624 0.000 0.989 153 L HN 0.029 nan 8.230 nan 0.000 0.467 154 Y N -0.493 119.814 120.300 0.010 0.000 2.528 154 Y HA 0.375 4.925 4.550 0.001 0.000 0.335 154 Y C 0.300 176.207 175.900 0.012 0.000 1.093 154 Y CA -1.398 56.712 58.100 0.016 0.000 1.134 154 Y CB 0.986 39.463 38.460 0.028 0.000 1.253 154 Y HN -0.094 nan 8.280 nan 0.000 0.478 155 E N 0.000 120.321 120.200 0.201 0.000 2.725 155 E HA 0.000 4.351 4.350 0.001 0.000 0.291 155 E CA 0.000 56.464 56.400 0.106 0.000 0.976 155 E CB 0.000 29.747 29.700 0.079 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440