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_D 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 0.000 176.060 176.094 -0.057 0.000 1.182 6 V CA 0.000 62.279 62.300 -0.035 0.000 1.235 6 V CB 0.000 31.808 31.823 -0.025 0.000 1.184 7 N N 3.837 122.449 118.700 -0.147 0.000 2.398 7 N HA 0.166 4.881 4.740 -0.042 0.000 0.188 7 N C 0.676 176.092 175.510 -0.156 0.000 1.122 7 N CA 0.122 53.007 53.050 -0.276 0.000 0.866 7 N CB 0.239 38.299 38.487 -0.712 0.000 0.970 7 N HN 0.581 nan 8.380 nan 0.000 0.462 8 K N 0.821 121.174 120.400 -0.079 0.000 2.414 8 K HA 0.078 4.373 4.320 -0.042 0.000 0.204 8 K C -0.103 176.491 176.600 -0.011 0.000 1.026 8 K CA -0.099 56.166 56.287 -0.036 0.000 1.108 8 K CB 0.579 33.055 32.500 -0.040 0.000 0.855 8 K HN 0.247 nan 8.250 nan 0.000 0.517 9 E N 1.928 122.127 120.200 -0.002 0.000 2.437 9 E HA -0.006 4.319 4.350 -0.042 0.000 0.263 9 E C -0.592 176.001 176.600 -0.010 0.000 1.030 9 E CA 0.379 56.778 56.400 -0.002 0.000 0.934 9 E CB 0.627 30.331 29.700 0.007 0.000 0.943 9 E HN 0.074 nan 8.360 nan 0.000 0.444 10 R N 1.617 122.103 120.500 -0.022 0.000 2.807 10 R HA 0.447 4.762 4.340 -0.042 0.000 0.276 10 R C -0.980 175.295 176.300 -0.042 0.000 0.979 10 R CA -0.734 55.344 56.100 -0.038 0.000 0.928 10 R CB 2.393 32.671 30.300 -0.036 0.000 1.191 10 R HN 0.458 nan 8.270 nan 0.000 0.471 11 T N 1.141 115.658 114.554 -0.062 0.000 2.909 11 T HA 0.457 4.782 4.350 -0.042 0.000 0.299 11 T C -1.729 172.967 174.700 -0.006 0.000 1.073 11 T CA -0.551 61.522 62.100 -0.045 0.000 0.999 11 T CB 0.872 69.658 68.868 -0.135 0.000 1.098 11 T HN 0.349 nan 8.240 nan 0.000 0.477 12 F N 5.027 124.928 119.950 -0.081 0.000 2.408 12 F HA 0.773 5.271 4.527 -0.050 0.000 0.344 12 F C -1.428 174.317 175.800 -0.093 0.000 1.112 12 F CA -0.952 57.004 58.000 -0.073 0.000 1.096 12 F CB 0.538 39.542 39.000 0.006 0.000 1.129 12 F HN 0.411 nan 8.300 nan 0.000 0.486 13 L N 5.748 126.369 121.223 -1.002 0.000 2.408 13 L HA 0.815 5.130 4.340 -0.042 0.000 0.268 13 L C -0.968 175.267 176.870 -1.059 0.000 0.986 13 L CA -1.017 53.336 54.840 -0.813 0.000 0.820 13 L CB 2.038 43.804 42.059 -0.487 0.000 1.303 13 L HN 0.778 nan 8.230 nan 0.000 0.411 14 A N 2.659 125.059 122.820 -0.699 0.000 2.381 14 A HA 0.706 5.001 4.320 -0.042 0.000 0.299 14 A C -0.900 176.565 177.584 -0.199 0.000 1.049 14 A CA -0.499 51.217 52.037 -0.534 0.000 0.715 14 A CB 1.600 20.209 19.000 -0.652 0.000 1.222 14 A HN 0.350 nan 8.150 nan 0.000 0.428 15 V N 4.254 124.091 119.914 -0.129 0.000 2.405 15 V HA 0.110 4.205 4.120 -0.042 0.000 0.264 15 V C 0.638 176.726 176.094 -0.009 0.000 1.048 15 V CA -0.134 62.146 62.300 -0.033 0.000 0.966 15 V CB 0.122 31.934 31.823 -0.018 0.000 1.015 15 V HN 0.882 nan 8.190 nan 0.000 0.477 16 K N 5.616 126.047 120.400 0.052 0.000 2.187 16 K HA 0.162 4.457 4.320 -0.042 0.000 0.247 16 K C -1.446 175.191 176.600 0.062 0.000 1.019 16 K CA -1.257 55.087 56.287 0.096 0.000 0.893 16 K CB 0.231 32.872 32.500 0.235 0.000 1.025 16 K HN 0.242 nan 8.250 nan 0.000 0.500 17 P HA -0.288 nan 4.420 nan 0.000 0.217 17 P C 0.682 177.992 177.300 0.016 0.000 1.158 17 P CA 1.778 64.791 63.100 -0.145 0.000 0.887 17 P CB 0.030 31.385 31.700 -0.575 0.000 0.792 18 D N -1.318 119.217 120.400 0.225 0.000 2.144 18 D HA -0.110 4.505 4.640 -0.042 0.000 0.199 18 D C 2.224 178.592 176.300 0.113 0.000 0.984 18 D CA 1.794 55.940 54.000 0.243 0.000 0.834 18 D CB -1.536 39.462 40.800 0.330 0.000 0.955 18 D HN 0.178 nan 8.370 nan 0.000 0.465 19 G N 0.947 109.804 108.800 0.096 0.000 2.418 19 G HA2 -0.180 3.755 3.960 -0.042 0.000 0.217 19 G HA3 -0.180 3.755 3.960 -0.042 0.000 0.217 19 G C 1.940 176.838 174.900 -0.003 0.000 1.158 19 G CA 1.241 46.360 45.100 0.033 0.000 0.771 19 G HN 0.305 nan 8.290 nan 0.000 0.545 20 V N 1.496 121.412 119.914 0.004 0.000 2.358 20 V HA -0.076 4.019 4.120 -0.042 0.000 0.246 20 V C 3.297 179.384 176.094 -0.012 0.000 1.047 20 V CA 1.894 64.187 62.300 -0.012 0.000 1.035 20 V CB -0.802 31.013 31.823 -0.014 0.000 0.658 20 V HN 0.454 nan 8.190 nan 0.000 0.452 21 A N -0.084 122.736 122.820 0.001 0.000 2.019 21 A HA -0.163 4.131 4.320 -0.042 0.000 0.219 21 A C 2.228 179.813 177.584 0.002 0.000 1.164 21 A CA 1.332 53.372 52.037 0.005 0.000 0.644 21 A CB -0.417 18.596 19.000 0.022 0.000 0.805 21 A HN 0.538 nan 8.150 nan 0.000 0.449 22 R N -1.073 119.424 120.500 -0.004 0.000 2.334 22 R HA 0.229 4.544 4.340 -0.042 0.000 0.220 22 R C 0.948 177.214 176.300 -0.057 0.000 0.917 22 R CA 0.405 56.492 56.100 -0.021 0.000 1.073 22 R CB -0.109 30.181 30.300 -0.017 0.000 1.056 22 R HN 0.585 nan 8.270 nan 0.000 0.506 23 G N 1.543 110.311 108.800 -0.053 0.000 2.295 23 G HA2 -0.250 3.684 3.960 -0.042 0.000 0.287 23 G HA3 -0.250 3.684 3.960 -0.042 0.000 0.287 23 G C 0.331 175.162 174.900 -0.116 0.000 1.055 23 G CA -0.008 45.053 45.100 -0.065 0.000 0.922 23 G HN 0.347 nan 8.290 nan 0.000 0.503 24 L N -0.588 120.549 121.223 -0.143 0.000 2.728 24 L HA 0.151 4.466 4.340 -0.042 0.000 0.238 24 L C 2.477 179.272 176.870 -0.124 0.000 1.143 24 L CA -0.209 54.493 54.840 -0.229 0.000 0.937 24 L CB 0.319 42.177 42.059 -0.335 0.000 1.225 24 L HN 0.218 nan 8.230 nan 0.000 0.507 25 V N 0.729 120.606 119.914 -0.062 0.000 2.255 25 V HA -0.236 3.859 4.120 -0.042 0.000 0.247 25 V C 2.604 178.704 176.094 0.011 0.000 1.051 25 V CA 2.398 64.690 62.300 -0.014 0.000 1.018 25 V CB -1.048 30.773 31.823 -0.004 0.000 0.641 25 V HN 0.592 nan 8.190 nan 0.000 0.445 26 G N -0.360 108.439 108.800 -0.002 0.000 2.421 26 G HA2 -0.312 3.622 3.960 -0.042 0.000 0.216 26 G HA3 -0.312 3.622 3.960 -0.042 0.000 0.216 26 G C 1.486 176.401 174.900 0.024 0.000 1.171 26 G CA 1.060 46.172 45.100 0.020 0.000 0.775 26 G HN 0.559 nan 8.290 nan 0.000 0.543 27 E N 0.729 120.918 120.200 -0.017 0.000 2.058 27 E HA -0.135 4.190 4.350 -0.042 0.000 0.194 27 E C 2.369 178.988 176.600 0.032 0.000 0.997 27 E CA 1.147 57.542 56.400 -0.008 0.000 0.801 27 E CB -0.415 29.224 29.700 -0.101 0.000 0.746 27 E HN 0.519 nan 8.360 nan 0.000 0.450 28 I N 0.117 120.710 120.570 0.038 0.000 2.202 28 I HA -0.229 3.915 4.170 -0.042 0.000 0.242 28 I C 2.385 178.632 176.117 0.218 0.000 1.091 28 I CA 1.034 62.407 61.300 0.121 0.000 1.368 28 I CB -0.264 37.820 38.000 0.139 0.000 1.058 28 I HN 0.176 nan 8.210 nan 0.000 0.410 29 I N 0.847 121.545 120.570 0.214 0.000 2.208 29 I HA -0.307 3.838 4.170 -0.042 0.000 0.245 29 I C 2.786 179.044 176.117 0.236 0.000 1.097 29 I CA 1.391 62.877 61.300 0.310 0.000 1.363 29 I CB -0.483 37.657 38.000 0.235 0.000 1.051 29 I HN 0.201 nan 8.210 nan 0.000 0.413 30 A N 0.783 123.677 122.820 0.124 0.000 1.933 30 A HA -0.199 4.096 4.320 -0.042 0.000 0.218 30 A C 2.376 179.960 177.584 0.000 0.000 1.175 30 A CA 1.384 53.462 52.037 0.067 0.000 0.628 30 A CB -0.532 18.493 19.000 0.042 0.000 0.814 30 A HN 0.331 nan 8.150 nan 0.000 0.444 31 R N -1.913 118.550 120.500 -0.062 0.000 2.096 31 R HA -0.142 4.173 4.340 -0.042 0.000 0.235 31 R C 1.867 177.969 176.300 -0.329 0.000 1.127 31 R CA 1.764 57.734 56.100 -0.217 0.000 0.968 31 R CB -0.432 29.675 30.300 -0.322 0.000 0.861 31 R HN 0.674 nan 8.270 nan 0.000 0.440 32 Y N 0.761 120.959 120.300 -0.170 0.000 2.395 32 Y HA -0.067 4.458 4.550 -0.043 0.000 0.293 32 Y C 2.088 177.833 175.900 -0.259 0.000 1.123 32 Y CA 0.881 58.768 58.100 -0.356 0.000 1.227 32 Y CB -0.013 37.808 38.460 -1.066 0.000 1.012 32 Y HN 0.104 nan 8.280 nan 0.000 0.552 33 E N 0.238 120.452 120.200 0.024 0.000 2.072 33 E HA -0.167 4.158 4.350 -0.042 0.000 0.190 33 E C 1.934 178.529 176.600 -0.009 0.000 0.982 33 E CA 0.970 57.426 56.400 0.094 0.000 0.803 33 E CB -0.086 29.696 29.700 0.137 0.000 0.755 33 E HN 0.420 nan 8.360 nan 0.000 0.453 34 K N 0.850 121.219 120.400 -0.051 0.000 2.147 34 K HA -0.166 4.129 4.320 -0.042 0.000 0.205 34 K C 2.093 178.603 176.600 -0.150 0.000 1.049 34 K CA 0.942 57.177 56.287 -0.086 0.000 0.936 34 K CB -0.029 32.421 32.500 -0.084 0.000 0.722 34 K HN -0.143 nan 8.250 nan 0.000 0.446 35 K N -0.086 120.190 120.400 -0.207 0.000 2.147 35 K HA -0.127 4.167 4.320 -0.042 0.000 0.205 35 K C 1.097 177.421 176.600 -0.461 0.000 1.049 35 K CA 1.784 57.867 56.287 -0.340 0.000 0.936 35 K CB 0.027 32.294 32.500 -0.388 0.000 0.722 35 K HN 0.303 nan 8.250 nan 0.000 0.446 36 G N -2.076 106.510 108.800 -0.357 0.000 2.205 36 G HA2 -0.151 3.784 3.960 -0.042 0.000 0.180 36 G HA3 -0.151 3.784 3.960 -0.042 0.000 0.180 36 G C -0.203 174.587 174.900 -0.184 0.000 1.004 36 G CA -0.202 44.716 45.100 -0.303 0.000 0.670 36 G HN 0.105 nan 8.290 nan 0.000 0.496 37 F N 0.942 120.922 119.950 0.049 0.000 2.418 37 F HA 0.597 5.092 4.527 -0.053 0.000 0.341 37 F C 0.934 176.923 175.800 0.316 0.000 1.120 37 F CA -0.873 57.220 58.000 0.154 0.000 1.232 37 F CB 1.360 40.383 39.000 0.038 0.000 1.175 37 F HN -0.041 nan 8.300 nan 0.000 0.569 38 V N 3.994 124.253 119.914 0.575 0.000 2.483 38 V HA 0.262 4.357 4.120 -0.042 0.000 0.295 38 V C -0.403 175.852 176.094 0.269 0.000 1.035 38 V CA -0.970 61.564 62.300 0.389 0.000 0.896 38 V CB 1.699 33.653 31.823 0.219 0.000 0.986 38 V HN 0.503 nan 8.190 nan 0.000 0.447 39 L N 5.283 126.519 121.223 0.022 0.000 2.385 39 L HA 0.280 4.594 4.340 -0.042 0.000 0.281 39 L C 0.658 177.368 176.870 -0.266 0.000 1.106 39 L CA 0.807 55.366 54.840 -0.468 0.000 0.856 39 L CB 1.132 42.971 42.059 -0.368 0.000 1.186 39 L HN 0.516 nan 8.230 nan 0.000 0.453 40 V N 4.161 123.883 119.914 -0.320 0.000 3.660 40 V HA 0.473 4.568 4.120 -0.042 0.000 0.276 40 V C 0.877 176.805 176.094 -0.278 0.000 1.317 40 V CA 0.522 62.690 62.300 -0.219 0.000 1.097 40 V CB -0.109 31.611 31.823 -0.173 0.000 0.863 40 V HN 0.872 nan 8.190 nan 0.000 0.438 41 G N 0.316 108.879 108.800 -0.395 0.000 2.755 41 G HA2 0.621 4.556 3.960 -0.042 0.000 0.297 41 G HA3 0.621 4.556 3.960 -0.042 0.000 0.297 41 G C -2.197 172.577 174.900 -0.210 0.000 1.441 41 G CA -0.394 44.451 45.100 -0.424 0.000 0.964 41 G HN 0.042 nan 8.290 nan 0.000 0.540 42 L N 1.180 122.501 121.223 0.164 0.000 2.592 42 L HA 0.889 5.204 4.340 -0.042 0.000 0.258 42 L C -1.105 175.904 176.870 0.232 0.000 0.926 42 L CA -0.596 54.361 54.840 0.194 0.000 0.885 42 L CB 2.052 44.119 42.059 0.013 0.000 1.380 42 L HN 0.969 nan 8.230 nan 0.000 0.415 43 K N 3.025 123.529 120.400 0.174 0.000 2.639 43 K HA 0.428 4.723 4.320 -0.042 0.000 0.279 43 K C -2.083 174.539 176.600 0.036 0.000 0.976 43 K CA -0.949 55.382 56.287 0.073 0.000 0.861 43 K CB 1.391 33.905 32.500 0.024 0.000 1.436 43 K HN 0.657 nan 8.250 nan 0.000 0.400 44 Q N 2.780 122.591 119.800 0.019 0.000 2.282 44 Q HA 0.722 5.037 4.340 -0.042 0.000 0.260 44 Q C -1.213 174.791 176.000 0.007 0.000 0.964 44 Q CA -0.890 54.922 55.803 0.015 0.000 0.880 44 Q CB 1.344 30.087 28.738 0.009 0.000 1.286 44 Q HN 0.682 nan 8.270 nan 0.000 0.445 45 L N -0.339 120.896 121.223 0.020 0.000 2.720 45 L HA 0.717 5.032 4.340 -0.042 0.000 0.261 45 L C -1.573 175.305 176.870 0.015 0.000 1.046 45 L CA -1.224 53.620 54.840 0.007 0.000 0.886 45 L CB 1.720 43.779 42.059 -0.000 0.000 1.493 45 L HN 0.338 nan 8.230 nan 0.000 0.407 46 V N 1.420 121.326 119.914 -0.013 0.000 2.294 46 V HA 0.401 4.496 4.120 -0.042 0.000 0.272 46 V C -2.061 174.007 176.094 -0.044 0.000 1.027 46 V CA -1.348 60.937 62.300 -0.025 0.000 0.823 46 V CB 0.732 32.532 31.823 -0.038 0.000 1.030 46 V HN 0.661 nan 8.190 nan 0.000 0.457 47 P HA 0.008 nan 4.420 nan 0.000 0.261 47 P C 0.281 177.507 177.300 -0.124 0.000 1.173 47 P CA 0.625 63.653 63.100 -0.120 0.000 0.760 47 P CB 0.355 32.010 31.700 -0.075 0.000 0.783 48 T N 1.727 116.182 114.554 -0.165 0.000 2.849 48 T HA 0.084 4.409 4.350 -0.042 0.000 0.284 48 T C 1.380 176.011 174.700 -0.114 0.000 1.004 48 T CA -0.535 61.491 62.100 -0.123 0.000 1.021 48 T CB 0.412 69.204 68.868 -0.127 0.000 1.013 48 T HN 0.355 nan 8.240 nan 0.000 0.527 49 K N 1.289 121.644 120.400 -0.076 0.000 2.063 49 K HA -0.147 4.148 4.320 -0.042 0.000 0.208 49 K C 1.434 178.001 176.600 -0.055 0.000 1.048 49 K CA 1.930 58.184 56.287 -0.055 0.000 0.928 49 K CB -0.094 32.385 32.500 -0.035 0.000 0.713 49 K HN 0.592 nan 8.250 nan 0.000 0.442 50 D N 0.947 121.306 120.400 -0.067 0.000 2.104 50 D HA -0.191 4.424 4.640 -0.042 0.000 0.194 50 D C 1.927 178.164 176.300 -0.105 0.000 0.994 50 D CA 0.961 54.924 54.000 -0.062 0.000 0.830 50 D CB -0.302 40.456 40.800 -0.071 0.000 0.959 50 D HN 0.166 nan 8.370 nan 0.000 0.452 51 L N 1.187 122.293 121.223 -0.196 0.000 2.012 51 L HA -0.155 4.160 4.340 -0.042 0.000 0.210 51 L C 2.166 178.858 176.870 -0.296 0.000 1.073 51 L CA 2.149 56.779 54.840 -0.350 0.000 0.748 51 L CB -0.936 40.798 42.059 -0.542 0.000 0.891 51 L HN -0.014 nan 8.230 nan 0.000 0.431 52 A N -0.686 122.023 122.820 -0.185 0.000 1.883 52 A HA -0.232 4.063 4.320 -0.042 0.000 0.217 52 A C 2.135 179.794 177.584 0.124 0.000 1.186 52 A CA 1.884 53.910 52.037 -0.019 0.000 0.624 52 A CB -0.722 18.300 19.000 0.037 0.000 0.822 52 A HN 0.660 nan 8.150 nan 0.000 0.444 53 E N -0.130 120.124 120.200 0.089 0.000 2.153 53 E HA -0.111 4.214 4.350 -0.042 0.000 0.194 53 E C 2.237 179.013 176.600 0.292 0.000 0.988 53 E CA 1.237 57.784 56.400 0.245 0.000 0.811 53 E CB -0.181 29.658 29.700 0.232 0.000 0.746 53 E HN 0.572 nan 8.360 nan 0.000 0.466 54 S N 0.140 115.908 115.700 0.113 0.000 2.371 54 S HA -0.160 4.285 4.470 -0.042 0.000 0.224 54 S C 1.801 176.445 174.600 0.073 0.000 1.029 54 S CA 1.145 59.382 58.200 0.061 0.000 0.978 54 S CB -0.265 62.910 63.200 -0.041 0.000 0.833 54 S HN 0.376 nan 8.310 nan 0.000 0.466 55 H N 0.241 119.273 119.070 -0.063 0.000 2.319 55 H HA -0.102 4.430 4.556 -0.042 0.000 0.299 55 H C 0.920 176.215 175.328 -0.055 0.000 1.092 55 H CA 1.840 57.827 56.048 -0.101 0.000 1.302 55 H CB -0.213 29.429 29.762 -0.200 0.000 1.373 55 H HN 0.423 nan 8.280 nan 0.000 0.497 56 Y N -0.135 120.319 120.300 0.257 0.000 2.470 56 Y HA 0.356 4.883 4.550 -0.039 0.000 0.284 56 Y C 2.178 178.313 175.900 0.393 0.000 1.188 56 Y CA 0.230 58.543 58.100 0.355 0.000 1.269 56 Y CB -0.497 38.283 38.460 0.533 0.000 1.094 56 Y HN 0.379 nan 8.280 nan 0.000 0.518 57 A N 1.079 124.098 122.820 0.331 0.000 1.954 57 A HA -0.360 3.934 4.320 -0.042 0.000 0.222 57 A C 2.140 179.699 177.584 -0.043 0.000 1.199 57 A CA 2.405 54.521 52.037 0.132 0.000 0.657 57 A CB -0.674 18.354 19.000 0.048 0.000 0.823 57 A HN 0.690 nan 8.150 nan 0.000 0.463 58 E N -1.648 118.493 120.200 -0.097 0.000 2.463 58 E HA -0.200 4.125 4.350 -0.042 0.000 0.201 58 E C 0.694 177.112 176.600 -0.304 0.000 1.045 58 E CA 1.258 57.516 56.400 -0.237 0.000 0.872 58 E CB -0.367 29.144 29.700 -0.316 0.000 0.797 58 E HN 0.806 nan 8.360 nan 0.000 0.538 59 H N 0.704 119.818 119.070 0.072 0.000 2.674 59 H HA 0.146 4.677 4.556 -0.043 0.000 0.274 59 H C 1.279 176.337 175.328 -0.451 0.000 1.121 59 H CA 0.487 56.551 56.048 0.027 0.000 1.132 59 H CB 0.484 30.501 29.762 0.426 0.000 1.606 59 H HN 0.325 nan 8.280 nan 0.000 0.558 60 K N 1.335 121.192 120.400 -0.905 0.000 2.160 60 K HA -0.186 4.109 4.320 -0.042 0.000 0.206 60 K C 1.032 177.151 176.600 -0.801 0.000 1.047 60 K CA 1.951 57.167 56.287 -1.785 0.000 0.930 60 K CB 0.017 31.889 32.500 -1.047 0.000 0.720 60 K HN 0.159 nan 8.250 nan 0.000 0.450 61 E N 0.711 120.657 120.200 -0.423 0.000 2.435 61 E HA 0.030 4.355 4.350 -0.042 0.000 0.195 61 E C 0.454 176.922 176.600 -0.220 0.000 1.029 61 E CA 0.175 56.428 56.400 -0.246 0.000 0.865 61 E CB -0.027 29.574 29.700 -0.165 0.000 0.833 61 E HN 0.078 nan 8.360 nan 0.000 0.510 62 R N 1.080 121.407 120.500 -0.289 0.000 2.582 62 R HA 0.227 4.542 4.340 -0.042 0.000 0.271 62 R C -1.694 174.351 176.300 -0.426 0.000 1.078 62 R CA -2.083 53.752 56.100 -0.442 0.000 1.127 62 R CB 0.149 29.952 30.300 -0.828 0.000 1.038 62 R HN -0.096 nan 8.270 nan 0.000 0.500 63 P HA -0.139 nan 4.420 nan 0.000 0.215 63 P C 0.293 177.532 177.300 -0.101 0.000 1.153 63 P CA 1.294 64.287 63.100 -0.179 0.000 0.853 63 P CB -0.060 31.584 31.700 -0.093 0.000 0.788 64 F N -3.491 116.486 119.950 0.045 0.000 2.811 64 F HA 0.183 4.685 4.527 -0.042 0.000 0.301 64 F C 1.775 177.592 175.800 0.028 0.000 1.151 64 F CA -0.628 57.375 58.000 0.005 0.000 1.412 64 F CB -1.750 37.217 39.000 -0.056 0.000 1.113 64 F HN -0.201 nan 8.300 nan 0.000 0.579 65 F N 2.664 122.566 119.950 -0.079 0.000 2.043 65 F HA -0.077 4.424 4.527 -0.042 0.000 0.297 65 F C 2.471 178.299 175.800 0.046 0.000 1.118 65 F CA 1.850 59.863 58.000 0.022 0.000 1.202 65 F CB -0.973 38.010 39.000 -0.028 0.000 0.965 65 F HN 0.115 nan 8.300 nan 0.000 0.482 66 G N -0.768 108.052 108.800 0.033 0.000 2.469 66 G HA2 -0.258 3.677 3.960 -0.042 0.000 0.220 66 G HA3 -0.258 3.677 3.960 -0.042 0.000 0.220 66 G C 1.922 176.780 174.900 -0.070 0.000 1.136 66 G CA 0.899 45.958 45.100 -0.069 0.000 0.759 66 G HN 0.713 nan 8.290 nan 0.000 0.562 67 G N 0.810 109.609 108.800 -0.003 0.000 2.421 67 G HA2 -0.131 3.804 3.960 -0.042 0.000 0.216 67 G HA3 -0.131 3.804 3.960 -0.042 0.000 0.216 67 G C 1.817 176.707 174.900 -0.017 0.000 1.171 67 G CA 0.760 45.866 45.100 0.011 0.000 0.775 67 G HN 0.425 nan 8.290 nan 0.000 0.543 68 L N 0.240 121.391 121.223 -0.120 0.000 2.012 68 L HA -0.122 4.192 4.340 -0.042 0.000 0.210 68 L C 3.037 179.835 176.870 -0.119 0.000 1.073 68 L CA 0.671 55.348 54.840 -0.271 0.000 0.748 68 L CB -0.579 40.977 42.059 -0.838 0.000 0.891 68 L HN 0.101 nan 8.230 nan 0.000 0.431 69 V N -0.964 118.831 119.914 -0.198 0.000 2.295 69 V HA -0.276 3.819 4.120 -0.042 0.000 0.246 69 V C 2.557 178.655 176.094 0.006 0.000 1.049 69 V CA 2.085 64.343 62.300 -0.070 0.000 1.024 69 V CB -0.488 31.159 31.823 -0.293 0.000 0.648 69 V HN 0.378 nan 8.190 nan 0.000 0.447 70 S N -0.488 115.211 115.700 -0.003 0.000 2.382 70 S HA -0.169 4.276 4.470 -0.042 0.000 0.228 70 S C 1.749 176.402 174.600 0.088 0.000 1.027 70 S CA 1.758 59.980 58.200 0.035 0.000 0.991 70 S CB -0.404 62.822 63.200 0.042 0.000 0.823 70 S HN 0.577 nan 8.310 nan 0.000 0.469 71 F N 1.660 121.610 119.950 0.001 0.000 2.118 71 F HA 0.171 4.673 4.527 -0.042 0.000 0.293 71 F C 1.879 177.717 175.800 0.064 0.000 1.102 71 F CA 0.663 58.678 58.000 0.026 0.000 1.247 71 F CB -0.390 38.623 39.000 0.020 0.000 1.017 71 F HN 0.087 nan 8.300 nan 0.000 0.475 72 I N 0.155 120.789 120.570 0.107 0.000 2.700 72 I HA -0.243 3.902 4.170 -0.042 0.000 0.261 72 I C 1.528 177.627 176.117 -0.031 0.000 1.219 72 I CA 1.819 63.159 61.300 0.066 0.000 1.463 72 I CB -0.290 37.901 38.000 0.319 0.000 1.092 72 I HN 0.393 nan 8.210 nan 0.000 0.452 73 T N -3.707 110.817 114.554 -0.050 0.000 3.069 73 T HA 0.092 4.417 4.350 -0.042 0.000 0.252 73 T C 1.622 176.261 174.700 -0.102 0.000 1.053 73 T CA 0.352 62.415 62.100 -0.062 0.000 0.964 73 T CB -0.160 68.684 68.868 -0.039 0.000 1.005 73 T HN 0.385 nan 8.240 nan 0.000 0.532 74 S N 0.309 115.899 115.700 -0.182 0.000 2.522 74 S HA 0.487 4.932 4.470 -0.042 0.000 0.227 74 S C 1.102 175.603 174.600 -0.165 0.000 0.986 74 S CA 0.166 58.260 58.200 -0.176 0.000 0.929 74 S CB -0.194 62.862 63.200 -0.240 0.000 0.769 74 S HN 0.927 nan 8.310 nan 0.000 0.529 75 G N 0.912 109.605 108.800 -0.179 0.000 2.489 75 G HA2 0.501 4.436 3.960 -0.042 0.000 0.305 75 G HA3 0.501 4.436 3.960 -0.042 0.000 0.305 75 G C -3.477 171.366 174.900 -0.095 0.000 1.311 75 G CA -1.050 43.976 45.100 -0.123 0.000 0.813 75 G HN 0.057 nan 8.290 nan 0.000 0.480 76 P HA 0.373 nan 4.420 nan 0.000 0.267 76 P C -0.625 176.658 177.300 -0.029 0.000 1.200 76 P CA 0.070 63.149 63.100 -0.035 0.000 0.772 76 P CB 1.524 33.208 31.700 -0.025 0.000 0.855 77 V N 3.394 123.311 119.914 0.005 0.000 2.709 77 V HA 0.218 4.312 4.120 -0.042 0.000 0.308 77 V C 0.072 176.175 176.094 0.016 0.000 1.062 77 V CA -0.803 61.508 62.300 0.017 0.000 0.901 77 V CB 2.566 34.440 31.823 0.084 0.000 1.003 77 V HN 0.238 nan 8.190 nan 0.000 0.425 78 V N 4.154 124.059 119.914 -0.015 0.000 2.311 78 V HA 0.681 4.776 4.120 -0.042 0.000 0.275 78 V C 0.528 176.586 176.094 -0.061 0.000 1.022 78 V CA -0.372 61.919 62.300 -0.014 0.000 0.830 78 V CB 1.283 33.101 31.823 -0.008 0.000 1.012 78 V HN 0.989 nan 8.190 nan 0.000 0.452 79 A N 7.627 130.440 122.820 -0.011 0.000 2.310 79 A HA 0.996 5.291 4.320 -0.042 0.000 0.299 79 A C -0.240 177.467 177.584 0.205 0.000 1.147 79 A CA -0.456 51.585 52.037 0.006 0.000 0.818 79 A CB 0.880 19.973 19.000 0.155 0.000 1.096 79 A HN 1.017 nan 8.150 nan 0.000 0.495 80 M N 0.497 120.134 119.600 0.062 0.000 2.682 80 M HA 0.717 5.172 4.480 -0.042 0.000 0.272 80 M C -2.019 174.128 176.300 -0.255 0.000 1.232 80 M CA -0.793 54.476 55.300 -0.052 0.000 0.849 80 M CB 1.913 34.384 32.600 -0.215 0.000 1.695 80 M HN 0.258 nan 8.290 nan 0.000 0.481 81 V N 1.776 121.409 119.914 -0.467 0.000 2.577 81 V HA 0.626 4.721 4.120 -0.042 0.000 0.303 81 V C -1.495 174.314 176.094 -0.475 0.000 1.042 81 V CA -0.304 61.763 62.300 -0.389 0.000 0.872 81 V CB 1.867 33.419 31.823 -0.452 0.000 0.998 81 V HN 0.740 nan 8.190 nan 0.000 0.423 82 F N 2.407 122.216 119.950 -0.235 0.000 2.492 82 F HA 0.633 5.178 4.527 0.030 0.000 0.327 82 F C 0.276 175.978 175.800 -0.163 0.000 1.079 82 F CA -0.511 57.376 58.000 -0.189 0.000 0.967 82 F CB 1.960 40.791 39.000 -0.280 0.000 1.169 82 F HN 0.555 nan 8.300 nan 0.000 0.472 83 E N 1.621 121.931 120.200 0.183 0.000 2.222 83 E HA 0.732 5.057 4.350 -0.042 0.000 0.267 83 E C -0.722 176.058 176.600 0.299 0.000 0.884 83 E CA -0.686 55.792 56.400 0.131 0.000 0.764 83 E CB 2.015 31.761 29.700 0.076 0.000 1.169 83 E HN 0.847 nan 8.360 nan 0.000 0.413 84 G N 2.736 111.698 108.800 0.269 0.000 2.328 84 G HA2 0.054 3.989 3.960 -0.042 0.000 0.299 84 G HA3 0.054 3.989 3.960 -0.042 0.000 0.299 84 G C -1.495 173.633 174.900 0.380 0.000 1.435 84 G CA -1.035 44.364 45.100 0.499 0.000 0.865 84 G HN 0.543 nan 8.290 nan 0.000 0.601 85 K N 0.095 120.751 120.400 0.425 0.000 2.472 85 K HA 0.412 4.707 4.320 -0.042 0.000 0.280 85 K C 1.376 178.162 176.600 0.311 0.000 1.028 85 K CA 1.207 57.666 56.287 0.287 0.000 1.045 85 K CB 0.062 32.761 32.500 0.332 0.000 0.902 85 K HN 2.104 nan 8.250 nan 0.000 0.478 86 G N 2.928 111.828 108.800 0.167 0.000 2.361 86 G HA2 -0.284 3.651 3.960 -0.042 0.000 0.294 86 G HA3 -0.284 3.651 3.960 -0.042 0.000 0.294 86 G C 0.626 175.586 174.900 0.101 0.000 1.004 86 G CA 0.459 45.634 45.100 0.126 0.000 0.870 86 G HN 0.576 nan 8.290 nan 0.000 0.510 87 V N -0.645 119.261 119.914 -0.012 0.000 2.490 87 V HA -0.196 3.899 4.120 -0.042 0.000 0.250 87 V C 2.770 178.692 176.094 -0.286 0.000 1.061 87 V CA 2.681 64.726 62.300 -0.426 0.000 1.064 87 V CB -0.122 31.297 31.823 -0.673 0.000 0.670 87 V HN 0.420 nan 8.190 nan 0.000 0.461 88 V N 0.466 120.299 119.914 -0.135 0.000 2.261 88 V HA -0.234 3.861 4.120 -0.042 0.000 0.246 88 V C 2.776 178.840 176.094 -0.050 0.000 1.047 88 V CA 2.319 64.565 62.300 -0.089 0.000 1.015 88 V CB -1.288 30.512 31.823 -0.038 0.000 0.642 88 V HN 0.639 nan 8.190 nan 0.000 0.446 89 A N -0.866 121.948 122.820 -0.010 0.000 1.898 89 A HA -0.201 4.094 4.320 -0.042 0.000 0.216 89 A C 2.554 180.161 177.584 0.038 0.000 1.181 89 A CA 2.060 54.108 52.037 0.018 0.000 0.620 89 A CB -0.823 18.196 19.000 0.033 0.000 0.819 89 A HN 0.468 nan 8.150 nan 0.000 0.442 90 S N -0.212 115.530 115.700 0.070 0.000 2.370 90 S HA -0.099 4.346 4.470 -0.042 0.000 0.226 90 S C 2.193 176.879 174.600 0.143 0.000 1.033 90 S CA 1.700 59.987 58.200 0.146 0.000 1.011 90 S CB -0.513 62.890 63.200 0.339 0.000 0.852 90 S HN 0.837 nan 8.310 nan 0.000 0.457 91 A N 1.474 124.336 122.820 0.069 0.000 1.908 91 A HA -0.100 4.195 4.320 -0.042 0.000 0.218 91 A C 2.261 179.920 177.584 0.125 0.000 1.181 91 A CA 1.564 53.691 52.037 0.151 0.000 0.627 91 A CB -0.578 18.352 19.000 -0.117 0.000 0.818 91 A HN 0.635 nan 8.150 nan 0.000 0.445 92 R N -1.411 119.112 120.500 0.039 0.000 2.153 92 R HA 0.033 4.348 4.340 -0.042 0.000 0.218 92 R C 1.986 178.310 176.300 0.038 0.000 1.072 92 R CA 0.958 57.074 56.100 0.026 0.000 0.990 92 R CB -0.346 29.953 30.300 -0.002 0.000 0.889 92 R HN 0.488 nan 8.270 nan 0.000 0.452 93 L N 0.587 121.837 121.223 0.045 0.000 2.141 93 L HA -0.054 4.260 4.340 -0.042 0.000 0.209 93 L C 1.870 178.753 176.870 0.022 0.000 1.094 93 L CA 1.670 56.529 54.840 0.032 0.000 0.763 93 L CB -0.109 41.972 42.059 0.037 0.000 0.908 93 L HN 0.118 nan 8.230 nan 0.000 0.437 94 M N -1.499 118.123 119.600 0.036 0.000 2.394 94 M HA -0.100 4.355 4.480 -0.042 0.000 0.264 94 M C 2.031 178.328 176.300 -0.005 0.000 1.073 94 M CA 1.378 56.666 55.300 -0.019 0.000 1.111 94 M CB -0.135 32.412 32.600 -0.088 0.000 1.401 94 M HN 0.246 nan 8.290 nan 0.000 0.448 95 I N -0.490 120.110 120.570 0.050 0.000 2.400 95 I HA 0.019 4.164 4.170 -0.042 0.000 0.248 95 I C 1.454 177.590 176.117 0.032 0.000 1.109 95 I CA 0.896 62.233 61.300 0.061 0.000 1.425 95 I CB -0.211 37.830 38.000 0.069 0.000 1.094 95 I HN 0.483 nan 8.210 nan 0.000 0.425 96 G N 0.472 109.284 108.800 0.020 0.000 2.408 96 G HA2 -0.138 3.796 3.960 -0.042 0.000 0.204 96 G HA3 -0.138 3.796 3.960 -0.042 0.000 0.204 96 G C -0.446 174.462 174.900 0.013 0.000 1.186 96 G CA -0.262 44.843 45.100 0.008 0.000 1.139 96 G HN 0.347 nan 8.290 nan 0.000 0.563 97 V N -2.726 117.194 119.914 0.010 0.000 3.177 97 V HA 0.834 4.929 4.120 -0.042 0.000 0.319 97 V C 1.615 177.718 176.094 0.015 0.000 1.125 97 V CA 0.828 63.135 62.300 0.012 0.000 1.029 97 V CB 0.842 32.669 31.823 0.006 0.000 1.119 97 V HN 1.311 nan 8.190 nan 0.000 0.452 98 T N 0.717 115.279 114.554 0.014 0.000 2.699 98 T HA -0.207 4.118 4.350 -0.042 0.000 0.268 98 T C 0.956 175.655 174.700 -0.001 0.000 1.036 98 T CA 2.366 64.472 62.100 0.011 0.000 1.147 98 T CB -0.560 68.309 68.868 0.001 0.000 0.862 98 T HN 0.853 nan 8.240 nan 0.000 0.446 99 N N 2.174 120.870 118.700 -0.006 0.000 2.415 99 N HA 0.073 4.788 4.740 -0.042 0.000 0.246 99 N C -1.881 173.626 175.510 -0.005 0.000 1.078 99 N CA -1.940 51.103 53.050 -0.012 0.000 0.942 99 N CB 1.486 39.964 38.487 -0.015 0.000 1.140 99 N HN 0.057 nan 8.380 nan 0.000 0.501 100 P HA -0.156 nan 4.420 nan 0.000 0.221 100 P C 1.268 178.564 177.300 -0.007 0.000 1.145 100 P CA 0.940 64.042 63.100 0.004 0.000 0.795 100 P CB 0.344 32.056 31.700 0.019 0.000 0.775 101 L N -0.789 120.428 121.223 -0.010 0.000 2.217 101 L HA -0.033 4.282 4.340 -0.042 0.000 0.211 101 L C 2.420 179.281 176.870 -0.016 0.000 1.107 101 L CA 1.297 56.129 54.840 -0.013 0.000 0.783 101 L CB -0.766 41.285 42.059 -0.013 0.000 0.919 101 L HN -0.046 nan 8.230 nan 0.000 0.442 102 A N -1.358 121.454 122.820 -0.013 0.000 2.275 102 A HA 0.147 4.442 4.320 -0.042 0.000 0.212 102 A C 1.025 178.600 177.584 -0.015 0.000 1.201 102 A CA -0.066 51.963 52.037 -0.013 0.000 0.843 102 A CB -0.018 18.976 19.000 -0.010 0.000 0.873 102 A HN 0.230 nan 8.150 nan 0.000 0.492 103 S N 0.766 116.456 115.700 -0.017 0.000 2.565 103 S HA 0.551 4.996 4.470 -0.042 0.000 0.274 103 S C 0.500 175.080 174.600 -0.033 0.000 1.309 103 S CA -0.151 58.037 58.200 -0.020 0.000 1.043 103 S CB 1.222 64.412 63.200 -0.016 0.000 0.939 103 S HN 0.634 nan 8.310 nan 0.000 0.504 104 A N 4.306 127.105 122.820 -0.035 0.000 2.407 104 A HA 0.528 4.823 4.320 -0.042 0.000 0.248 104 A C -2.485 175.060 177.584 -0.064 0.000 1.082 104 A CA -1.450 50.561 52.037 -0.044 0.000 0.785 104 A CB -0.499 18.479 19.000 -0.037 0.000 1.020 104 A HN 0.483 nan 8.150 nan 0.000 0.489 105 P HA 0.323 nan 4.420 nan 0.000 0.266 105 P C 1.041 178.281 177.300 -0.099 0.000 1.195 105 P CA 1.606 64.645 63.100 -0.100 0.000 0.768 105 P CB 0.811 32.459 31.700 -0.087 0.000 0.838 106 G N 1.094 109.817 108.800 -0.129 0.000 2.339 106 G HA2 -0.205 3.730 3.960 -0.042 0.000 0.209 106 G HA3 -0.205 3.730 3.960 -0.042 0.000 0.209 106 G C 0.339 175.172 174.900 -0.112 0.000 1.015 106 G CA 0.209 45.242 45.100 -0.112 0.000 0.635 106 G HN 0.810 nan 8.290 nan 0.000 0.499 107 S N 0.438 116.077 115.700 -0.101 0.000 2.652 107 S HA 0.723 5.167 4.470 -0.042 0.000 0.270 107 S C 1.568 176.119 174.600 -0.081 0.000 1.243 107 S CA -0.152 58.004 58.200 -0.075 0.000 0.999 107 S CB 1.651 64.824 63.200 -0.045 0.000 0.973 107 S HN 0.364 nan 8.310 nan 0.000 0.544 108 I N 0.881 121.445 120.570 -0.011 0.000 2.142 108 I HA -0.183 3.962 4.170 -0.042 0.000 0.240 108 I C 2.909 179.093 176.117 0.111 0.000 1.078 108 I CA 1.413 62.774 61.300 0.100 0.000 1.343 108 I CB -0.330 37.766 38.000 0.160 0.000 1.046 108 I HN 0.698 nan 8.210 nan 0.000 0.405 109 R N 0.470 121.010 120.500 0.068 0.000 2.115 109 R HA -0.048 4.267 4.340 -0.042 0.000 0.226 109 R C 2.387 178.684 176.300 -0.005 0.000 1.100 109 R CA 1.126 57.263 56.100 0.061 0.000 0.980 109 R CB -0.509 29.819 30.300 0.047 0.000 0.875 109 R HN 0.438 nan 8.270 nan 0.000 0.445 110 G N 0.978 109.746 108.800 -0.052 0.000 2.408 110 G HA2 -0.220 3.714 3.960 -0.042 0.000 0.217 110 G HA3 -0.220 3.714 3.960 -0.042 0.000 0.217 110 G C 0.856 175.660 174.900 -0.161 0.000 1.150 110 G CA 0.795 45.843 45.100 -0.086 0.000 0.776 110 G HN 0.211 nan 8.290 nan 0.000 0.542 111 D N -0.410 119.808 120.400 -0.302 0.000 2.271 111 D HA 0.083 4.697 4.640 -0.042 0.000 0.206 111 D C 1.318 177.219 176.300 -0.665 0.000 0.967 111 D CA 0.494 54.142 54.000 -0.587 0.000 0.867 111 D CB 0.078 40.292 40.800 -0.977 0.000 0.960 111 D HN 0.408 nan 8.370 nan 0.000 0.509 112 F N -0.000 119.948 119.950 -0.003 0.000 2.784 112 F HA 0.342 4.844 4.527 -0.041 0.000 0.323 112 F C 1.365 177.169 175.800 0.006 0.000 1.085 112 F CA -0.487 57.515 58.000 0.003 0.000 1.196 112 F CB 0.470 39.476 39.000 0.009 0.000 1.053 112 F HN -0.233 nan 8.300 nan 0.000 0.578 113 G N 0.093 108.978 108.800 0.141 0.000 2.454 113 G HA2 0.532 4.467 3.960 -0.042 0.000 0.329 113 G HA3 0.532 4.467 3.960 -0.042 0.000 0.329 113 G C 0.098 175.023 174.900 0.042 0.000 1.177 113 G CA -0.090 45.064 45.100 0.090 0.000 0.951 113 G HN 0.079 nan 8.290 nan 0.000 0.485 114 V N -2.812 117.119 119.914 0.028 0.000 3.432 114 V HA 0.359 4.454 4.120 -0.042 0.000 0.290 114 V C -0.509 175.581 176.094 -0.005 0.000 1.591 114 V CA 0.075 62.380 62.300 0.009 0.000 1.069 114 V CB 0.725 32.555 31.823 0.011 0.000 0.892 114 V HN 0.515 nan 8.190 nan 0.000 0.436 115 D N -0.217 120.176 120.400 -0.011 0.000 2.936 115 D HA 0.359 4.973 4.640 -0.042 0.000 0.238 115 D C 0.556 176.829 176.300 -0.046 0.000 1.248 115 D CA 0.014 53.994 54.000 -0.034 0.000 0.903 115 D CB 2.830 43.601 40.800 -0.048 0.000 1.544 115 D HN -0.125 nan 8.370 nan 0.000 0.543 116 V N 3.817 123.699 119.914 -0.054 0.000 2.594 116 V HA -0.015 4.080 4.120 -0.042 0.000 0.253 116 V C 1.740 177.775 176.094 -0.098 0.000 1.069 116 V CA 2.591 64.853 62.300 -0.063 0.000 1.082 116 V CB -0.256 31.526 31.823 -0.069 0.000 0.680 116 V HN 0.680 nan 8.190 nan 0.000 0.469 117 G N -0.365 108.358 108.800 -0.129 0.000 2.813 117 G HA2 -0.008 3.927 3.960 -0.042 0.000 0.209 117 G HA3 -0.008 3.927 3.960 -0.042 0.000 0.209 117 G C 0.925 175.661 174.900 -0.273 0.000 1.150 117 G CA -0.139 44.841 45.100 -0.200 0.000 0.785 117 G HN 0.419 nan 8.290 nan 0.000 0.535 118 R N 0.880 121.274 120.500 -0.176 0.000 2.653 118 R HA 0.111 4.426 4.340 -0.042 0.000 0.269 118 R C -0.265 176.022 176.300 -0.022 0.000 1.603 118 R CA -0.391 55.622 56.100 -0.145 0.000 1.671 118 R CB 0.178 30.405 30.300 -0.121 0.000 1.300 118 R HN 0.362 nan 8.270 nan 0.000 0.668 119 N N 1.060 119.764 118.700 0.007 0.000 2.346 119 N HA 0.065 4.780 4.740 -0.042 0.000 0.225 119 N C 0.988 176.553 175.510 0.091 0.000 1.144 119 N CA -0.291 52.788 53.050 0.048 0.000 0.837 119 N CB -0.224 38.286 38.487 0.039 0.000 1.069 119 N HN 0.510 nan 8.380 nan 0.000 0.487 120 I N -2.172 118.464 120.570 0.109 0.000 4.381 120 I HA -0.396 3.749 4.170 -0.042 0.000 0.070 120 I C 0.332 176.519 176.117 0.117 0.000 0.586 120 I CA 1.668 63.038 61.300 0.117 0.000 1.055 120 I CB -0.838 37.227 38.000 0.108 0.000 0.943 120 I HN 0.374 nan 8.210 nan 0.000 0.171 121 I N -0.802 119.837 120.570 0.116 0.000 2.969 121 I HA 0.535 4.680 4.170 -0.042 0.000 0.307 121 I C -0.717 175.476 176.117 0.127 0.000 1.149 121 I CA -0.703 60.655 61.300 0.097 0.000 1.008 121 I CB 2.201 40.247 38.000 0.077 0.000 1.232 121 I HN 0.219 nan 8.210 nan 0.000 0.435 122 H N 3.934 123.003 119.070 -0.001 0.000 2.538 122 H HA 0.786 5.316 4.556 -0.045 0.000 0.353 122 H C -0.971 174.322 175.328 -0.059 0.000 1.109 122 H CA -0.342 55.725 56.048 0.032 0.000 1.192 122 H CB 2.005 31.822 29.762 0.092 0.000 1.555 122 H HN 0.705 nan 8.280 nan 0.000 0.518 123 G N 2.281 110.570 108.800 -0.850 0.000 2.591 123 G HA2 0.389 4.324 3.960 -0.042 0.000 0.306 123 G HA3 0.389 4.324 3.960 -0.042 0.000 0.306 123 G C -1.013 173.496 174.900 -0.652 0.000 1.334 123 G CA -0.876 43.857 45.100 -0.612 0.000 0.981 123 G HN 0.691 nan 8.290 nan 0.000 0.491 124 S N 0.490 116.034 115.700 -0.261 0.000 2.552 124 S HA 0.060 4.504 4.470 -0.042 0.000 0.289 124 S C 1.163 175.747 174.600 -0.027 0.000 1.304 124 S CA 0.394 58.593 58.200 -0.001 0.000 1.063 124 S CB 1.052 64.312 63.200 0.101 0.000 0.848 124 S HN 0.811 nan 8.310 nan 0.000 0.499 125 D N 0.455 120.880 120.400 0.040 0.000 2.355 125 D HA 0.042 4.657 4.640 -0.042 0.000 0.218 125 D C 0.479 176.800 176.300 0.034 0.000 1.004 125 D CA 0.237 54.260 54.000 0.038 0.000 0.880 125 D CB -0.032 40.813 40.800 0.076 0.000 0.911 125 D HN 0.427 nan 8.370 nan 0.000 0.528 126 S N -2.520 113.201 115.700 0.036 0.000 2.611 126 S HA 0.225 4.670 4.470 -0.042 0.000 0.270 126 S C 0.487 175.105 174.600 0.029 0.000 1.131 126 S CA -0.428 57.789 58.200 0.029 0.000 0.826 126 S CB 1.007 64.226 63.200 0.032 0.000 1.095 126 S HN -0.188 nan 8.310 nan 0.000 0.461 127 V N 1.540 121.467 119.914 0.021 0.000 2.332 127 V HA -0.178 3.917 4.120 -0.042 0.000 0.248 127 V C 2.522 178.632 176.094 0.027 0.000 1.055 127 V CA 2.690 65.002 62.300 0.020 0.000 1.038 127 V CB -1.319 30.513 31.823 0.014 0.000 0.651 127 V HN 0.930 nan 8.190 nan 0.000 0.450 128 E N 0.375 120.591 120.200 0.026 0.000 2.038 128 E HA -0.172 4.153 4.350 -0.042 0.000 0.195 128 E C 2.403 179.024 176.600 0.035 0.000 1.000 128 E CA 1.772 58.187 56.400 0.025 0.000 0.803 128 E CB -0.469 29.243 29.700 0.021 0.000 0.750 128 E HN 0.504 nan 8.360 nan 0.000 0.448 129 S N 0.336 116.063 115.700 0.046 0.000 2.402 129 S HA -0.114 4.331 4.470 -0.042 0.000 0.229 129 S C 2.022 176.678 174.600 0.094 0.000 1.021 129 S CA 0.796 59.034 58.200 0.064 0.000 0.974 129 S CB -0.305 62.943 63.200 0.080 0.000 0.800 129 S HN 0.404 nan 8.310 nan 0.000 0.484 130 A N 3.127 126.000 122.820 0.089 0.000 1.858 130 A HA -0.172 4.123 4.320 -0.042 0.000 0.216 130 A C 1.941 179.577 177.584 0.087 0.000 1.190 130 A CA 1.642 53.744 52.037 0.109 0.000 0.617 130 A CB -0.797 18.242 19.000 0.065 0.000 0.827 130 A HN 0.451 nan 8.150 nan 0.000 0.443 131 N N -0.454 118.278 118.700 0.054 0.000 2.149 131 N HA -0.184 4.531 4.740 -0.042 0.000 0.188 131 N C 1.838 177.374 175.510 0.042 0.000 1.019 131 N CA 1.552 54.626 53.050 0.040 0.000 0.857 131 N CB -0.499 38.003 38.487 0.025 0.000 0.997 131 N HN 0.685 nan 8.380 nan 0.000 0.426 132 R N 1.430 121.956 120.500 0.044 0.000 2.075 132 R HA -0.045 4.270 4.340 -0.042 0.000 0.232 132 R C 1.586 177.914 176.300 0.047 0.000 1.126 132 R CA 1.250 57.372 56.100 0.036 0.000 0.963 132 R CB 0.039 30.356 30.300 0.028 0.000 0.858 132 R HN 0.288 nan 8.270 nan 0.000 0.435 133 E N 0.377 120.618 120.200 0.069 0.000 2.107 133 E HA -0.148 4.177 4.350 -0.042 0.000 0.191 133 E C 2.105 178.691 176.600 -0.023 0.000 0.982 133 E CA 1.218 57.650 56.400 0.054 0.000 0.809 133 E CB -0.082 29.659 29.700 0.068 0.000 0.756 133 E HN 0.412 nan 8.360 nan 0.000 0.459 134 I N 1.464 122.055 120.570 0.035 0.000 2.179 134 I HA -0.272 3.873 4.170 -0.042 0.000 0.242 134 I C 2.551 178.758 176.117 0.150 0.000 1.088 134 I CA 1.093 62.458 61.300 0.108 0.000 1.357 134 I CB -0.294 37.751 38.000 0.074 0.000 1.051 134 I HN 0.082 nan 8.210 nan 0.000 0.409 135 A N 0.242 123.112 122.820 0.084 0.000 2.015 135 A HA -0.138 4.157 4.320 -0.042 0.000 0.219 135 A C 2.340 179.949 177.584 0.041 0.000 1.163 135 A CA 1.160 53.236 52.037 0.065 0.000 0.646 135 A CB -0.554 18.466 19.000 0.033 0.000 0.806 135 A HN 0.439 nan 8.150 nan 0.000 0.448 136 L N -2.212 119.025 121.223 0.024 0.000 2.049 136 L HA -0.098 4.217 4.340 -0.042 0.000 0.203 136 L C 2.373 179.148 176.870 -0.160 0.000 1.074 136 L CA 1.340 56.131 54.840 -0.082 0.000 0.749 136 L CB -0.257 41.737 42.059 -0.107 0.000 0.907 136 L HN 0.637 nan 8.230 nan 0.000 0.439 137 W N -0.843 120.317 121.300 -0.233 0.000 2.518 137 W HA -0.003 4.631 4.660 -0.042 0.000 0.273 137 W C 0.433 176.749 176.519 -0.339 0.000 1.247 137 W CA -0.117 57.041 57.345 -0.311 0.000 1.288 137 W CB -0.081 29.086 29.460 -0.488 0.000 1.107 137 W HN -0.096 nan 8.180 nan 0.000 0.586 138 F N 0.675 120.689 119.950 0.106 0.000 2.522 138 F HA 0.396 4.897 4.527 -0.045 0.000 0.324 138 F C 0.450 176.266 175.800 0.025 0.000 1.077 138 F CA -1.419 56.626 58.000 0.074 0.000 0.944 138 F CB 1.006 40.055 39.000 0.082 0.000 1.175 138 F HN -0.587 nan 8.300 nan 0.000 0.468 139 K N 2.509 123.027 120.400 0.198 0.000 2.118 139 K HA 0.328 4.623 4.320 -0.042 0.000 0.267 139 K C -1.982 174.693 176.600 0.125 0.000 0.991 139 K CA -2.122 54.231 56.287 0.109 0.000 0.916 139 K CB 1.046 33.580 32.500 0.058 0.000 1.041 139 K HN 0.164 nan 8.250 nan 0.000 0.455 140 P HA -0.204 nan 4.420 nan 0.000 0.217 140 P C 0.230 177.561 177.300 0.052 0.000 1.151 140 P CA 1.523 64.656 63.100 0.055 0.000 0.849 140 P CB 0.325 32.044 31.700 0.033 0.000 0.787 141 E N -0.490 119.741 120.200 0.053 0.000 2.418 141 E HA -0.126 4.199 4.350 -0.042 0.000 0.197 141 E C 1.227 177.865 176.600 0.063 0.000 1.026 141 E CA 0.756 57.183 56.400 0.045 0.000 0.862 141 E CB -0.741 28.980 29.700 0.036 0.000 0.799 141 E HN 0.492 nan 8.360 nan 0.000 0.518 142 E N 0.255 120.520 120.200 0.108 0.000 2.474 142 E HA 0.143 4.468 4.350 -0.042 0.000 0.195 142 E C -0.203 176.463 176.600 0.110 0.000 1.039 142 E CA -0.019 56.477 56.400 0.161 0.000 0.881 142 E CB 0.314 30.199 29.700 0.309 0.000 0.970 142 E HN 0.208 nan 8.360 nan 0.000 0.486 143 L N 1.768 123.011 121.223 0.034 0.000 2.341 143 L HA 0.379 4.693 4.340 -0.042 0.000 0.278 143 L C -0.068 176.778 176.870 -0.041 0.000 1.005 143 L CA -0.866 53.938 54.840 -0.060 0.000 0.818 143 L CB 1.724 43.733 42.059 -0.084 0.000 1.259 143 L HN -0.037 nan 8.230 nan 0.000 0.418 144 L N 2.175 123.362 121.223 -0.059 0.000 2.506 144 L HA 0.068 4.383 4.340 -0.042 0.000 0.281 144 L C 0.995 177.850 176.870 -0.026 0.000 1.228 144 L CA 0.312 55.132 54.840 -0.034 0.000 0.850 144 L CB 0.511 42.549 42.059 -0.036 0.000 1.110 144 L HN 0.748 nan 8.230 nan 0.000 0.496 145 T N -0.394 114.152 114.554 -0.013 0.000 2.990 145 T HA 0.032 4.357 4.350 -0.042 0.000 0.249 145 T C 0.420 175.117 174.700 -0.005 0.000 1.039 145 T CA 0.161 62.256 62.100 -0.009 0.000 1.036 145 T CB 0.177 69.043 68.868 -0.003 0.000 0.994 145 T HN 0.504 nan 8.240 nan 0.000 0.489 146 E N 1.393 121.592 120.200 -0.002 0.000 2.145 146 E HA 0.456 4.781 4.350 -0.042 0.000 0.262 146 E C -0.028 176.576 176.600 0.008 0.000 0.883 146 E CA -0.316 56.086 56.400 0.004 0.000 0.748 146 E CB 1.564 31.268 29.700 0.006 0.000 1.140 146 E HN 0.003 nan 8.360 nan 0.000 0.417 147 V N 4.329 124.251 119.914 0.013 0.000 3.064 147 V HA 0.271 4.366 4.120 -0.042 0.000 0.215 147 V C -0.573 175.546 176.094 0.042 0.000 1.167 147 V CA 0.560 62.876 62.300 0.026 0.000 1.286 147 V CB 0.223 32.064 31.823 0.030 0.000 1.103 147 V HN 0.746 nan 8.190 nan 0.000 0.510 148 K N 1.305 121.734 120.400 0.049 0.000 6.536 148 K HA -0.085 4.210 4.320 -0.042 0.000 0.703 148 K C -2.406 174.249 176.600 0.092 0.000 1.892 148 K CA 0.690 57.015 56.287 0.063 0.000 1.651 148 K CB -1.520 31.008 32.500 0.046 0.000 1.852 148 K HN 0.683 nan 8.250 nan 0.000 0.324 149 P HA 0.134 nan 4.420 nan 0.000 0.293 149 P C -0.271 177.097 177.300 0.114 0.000 1.304 149 P CA -0.639 62.557 63.100 0.160 0.000 0.767 149 P CB 0.511 32.382 31.700 0.284 0.000 1.247 150 N N 1.111 119.852 118.700 0.068 0.000 2.359 150 N HA -0.044 4.671 4.740 -0.042 0.000 0.261 150 N C -1.205 174.325 175.510 0.034 0.000 1.267 150 N CA -0.772 52.294 53.050 0.027 0.000 0.864 150 N CB 0.095 38.572 38.487 -0.018 0.000 1.063 150 N HN 0.218 nan 8.380 nan 0.000 0.474 151 P HA -0.109 nan 4.420 nan 0.000 0.231 151 P C -0.423 176.889 177.300 0.019 0.000 1.158 151 P CA 1.027 64.155 63.100 0.045 0.000 0.763 151 P CB 0.238 31.959 31.700 0.035 0.000 0.805 152 N N -0.570 118.119 118.700 -0.018 0.000 2.270 152 N HA 0.135 4.850 4.740 -0.042 0.000 0.198 152 N C 1.520 176.967 175.510 -0.106 0.000 1.117 152 N CA 0.142 53.164 53.050 -0.045 0.000 0.845 152 N CB 0.266 38.725 38.487 -0.046 0.000 0.980 152 N HN 0.288 nan 8.380 nan 0.000 0.486 153 L N -0.664 120.460 121.223 -0.166 0.000 2.253 153 L HA 0.135 4.450 4.340 -0.042 0.000 0.205 153 L C -0.177 176.365 176.870 -0.546 0.000 1.078 153 L CA 0.705 55.299 54.840 -0.410 0.000 0.805 153 L CB 0.021 41.712 42.059 -0.612 0.000 0.963 153 L HN 0.000 nan 8.230 nan 0.000 0.459 154 Y N 0.014 120.308 120.300 -0.010 0.000 2.393 154 Y HA 0.329 4.850 4.550 -0.048 0.000 0.341 154 Y C 0.401 176.301 175.900 -0.001 0.000 0.988 154 Y CA -1.351 56.748 58.100 -0.002 0.000 1.078 154 Y CB 1.165 39.631 38.460 0.009 0.000 1.203 154 Y HN -0.069 nan 8.280 nan 0.000 0.453 155 E N 0.000 120.296 120.200 0.161 0.000 2.725 155 E HA 0.000 4.325 4.350 -0.042 0.000 0.291 155 E CA 0.000 56.454 56.400 0.090 0.000 0.976 155 E CB 0.000 29.739 29.700 0.066 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440