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 1b99_1_B 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 0.000 176.047 176.094 -0.079 0.000 1.182 6 V CA 0.000 62.264 62.300 -0.060 0.000 1.235 6 V CB 0.000 31.796 31.823 -0.045 0.000 1.184 7 N N 2.291 120.895 118.700 -0.161 0.000 2.270 7 N HA 0.172 4.909 4.740 -0.006 0.000 0.198 7 N C 0.624 176.073 175.510 -0.102 0.000 1.117 7 N CA -0.107 52.811 53.050 -0.219 0.000 0.845 7 N CB 0.173 38.251 38.487 -0.681 0.000 0.980 7 N HN 0.474 nan 8.380 nan 0.000 0.486 8 K N 1.255 121.614 120.400 -0.068 0.000 2.500 8 K HA 0.135 4.451 4.320 -0.006 0.000 0.206 8 K C -0.262 176.327 176.600 -0.019 0.000 1.034 8 K CA -0.155 56.112 56.287 -0.033 0.000 1.179 8 K CB 0.026 32.506 32.500 -0.034 0.000 0.884 8 K HN 0.231 nan 8.250 nan 0.000 0.493 9 E N 0.798 120.989 120.200 -0.014 0.000 2.331 9 E HA 0.164 4.511 4.350 -0.006 0.000 0.272 9 E C -0.695 175.886 176.600 -0.031 0.000 1.036 9 E CA -0.364 56.026 56.400 -0.018 0.000 0.864 9 E CB 0.659 30.350 29.700 -0.015 0.000 1.035 9 E HN 0.149 nan 8.360 nan 0.000 0.408 10 R N 1.659 122.137 120.500 -0.037 0.000 2.854 10 R HA 0.479 4.815 4.340 -0.006 0.000 0.271 10 R C -0.897 175.376 176.300 -0.045 0.000 0.994 10 R CA -0.798 55.271 56.100 -0.051 0.000 0.945 10 R CB 2.352 32.624 30.300 -0.047 0.000 1.194 10 R HN 0.486 nan 8.270 nan 0.000 0.476 11 T N 0.570 115.090 114.554 -0.056 0.000 2.883 11 T HA 0.505 4.852 4.350 -0.006 0.000 0.301 11 T C -1.846 172.864 174.700 0.016 0.000 1.158 11 T CA -0.584 61.505 62.100 -0.018 0.000 1.007 11 T CB 1.093 69.911 68.868 -0.083 0.000 1.186 11 T HN 0.381 nan 8.240 nan 0.000 0.499 12 F N 4.263 124.177 119.950 -0.061 0.000 2.411 12 F HA 0.756 5.279 4.527 -0.005 0.000 0.352 12 F C -1.473 174.299 175.800 -0.046 0.000 1.123 12 F CA -0.783 57.175 58.000 -0.071 0.000 1.044 12 F CB 0.575 39.561 39.000 -0.024 0.000 1.135 12 F HN 0.411 nan 8.300 nan 0.000 0.461 13 L N 5.815 126.554 121.223 -0.806 0.000 2.342 13 L HA 0.900 5.237 4.340 -0.006 0.000 0.271 13 L C -0.766 175.499 176.870 -1.007 0.000 1.008 13 L CA -1.200 53.252 54.840 -0.646 0.000 0.818 13 L CB 2.010 43.816 42.059 -0.421 0.000 1.296 13 L HN 0.775 nan 8.230 nan 0.000 0.427 14 A N 2.061 124.541 122.820 -0.567 0.000 2.429 14 A HA 0.626 4.942 4.320 -0.006 0.000 0.289 14 A C -1.063 176.438 177.584 -0.139 0.000 1.043 14 A CA -0.449 51.301 52.037 -0.479 0.000 0.722 14 A CB 1.433 20.098 19.000 -0.557 0.000 1.243 14 A HN 0.322 nan 8.150 nan 0.000 0.415 15 V N 3.431 123.291 119.914 -0.089 0.000 2.427 15 V HA 0.169 4.285 4.120 -0.006 0.000 0.268 15 V C 0.593 176.704 176.094 0.027 0.000 1.046 15 V CA -0.090 62.216 62.300 0.011 0.000 0.970 15 V CB 0.425 32.261 31.823 0.022 0.000 1.001 15 V HN 0.890 nan 8.190 nan 0.000 0.476 16 K N 5.649 126.104 120.400 0.093 0.000 2.120 16 K HA 0.251 4.568 4.320 -0.006 0.000 0.245 16 K C -1.485 175.144 176.600 0.049 0.000 1.024 16 K CA -1.320 55.026 56.287 0.100 0.000 0.906 16 K CB 0.294 32.952 32.500 0.264 0.000 1.051 16 K HN 0.257 nan 8.250 nan 0.000 0.491 17 P HA -0.302 nan 4.420 nan 0.000 0.220 17 P C 0.471 177.809 177.300 0.062 0.000 1.155 17 P CA 1.719 64.733 63.100 -0.143 0.000 0.880 17 P CB 0.050 31.431 31.700 -0.530 0.000 0.790 18 D N -1.720 118.848 120.400 0.280 0.000 2.183 18 D HA -0.059 4.577 4.640 -0.006 0.000 0.203 18 D C 2.148 178.530 176.300 0.138 0.000 0.969 18 D CA 1.508 55.661 54.000 0.256 0.000 0.842 18 D CB -1.276 39.720 40.800 0.326 0.000 0.957 18 D HN 0.172 nan 8.370 nan 0.000 0.484 19 G N 1.151 110.029 108.800 0.131 0.000 2.394 19 G HA2 -0.125 3.831 3.960 -0.006 0.000 0.215 19 G HA3 -0.125 3.831 3.960 -0.006 0.000 0.215 19 G C 1.913 176.833 174.900 0.033 0.000 1.165 19 G CA 0.924 46.070 45.100 0.075 0.000 0.784 19 G HN 0.262 nan 8.290 nan 0.000 0.535 20 V N 1.710 121.644 119.914 0.034 0.000 2.261 20 V HA -0.111 4.006 4.120 -0.006 0.000 0.246 20 V C 3.321 179.419 176.094 0.007 0.000 1.047 20 V CA 1.988 64.296 62.300 0.012 0.000 1.015 20 V CB -0.953 30.872 31.823 0.003 0.000 0.642 20 V HN 0.434 nan 8.190 nan 0.000 0.446 21 A N -0.366 122.465 122.820 0.019 0.000 2.076 21 A HA -0.184 4.133 4.320 -0.006 0.000 0.220 21 A C 2.226 179.816 177.584 0.011 0.000 1.160 21 A CA 1.472 53.521 52.037 0.019 0.000 0.653 21 A CB -0.457 18.566 19.000 0.039 0.000 0.801 21 A HN 0.553 nan 8.150 nan 0.000 0.455 22 R N -1.483 119.019 120.500 0.004 0.000 2.359 22 R HA 0.243 4.580 4.340 -0.006 0.000 0.231 22 R C 0.973 177.238 176.300 -0.058 0.000 0.913 22 R CA 0.435 56.522 56.100 -0.022 0.000 1.075 22 R CB 0.062 30.350 30.300 -0.021 0.000 1.087 22 R HN 0.602 nan 8.270 nan 0.000 0.515 23 G N 1.468 110.240 108.800 -0.046 0.000 2.246 23 G HA2 -0.249 3.708 3.960 -0.006 0.000 0.273 23 G HA3 -0.249 3.708 3.960 -0.006 0.000 0.273 23 G C 0.409 175.250 174.900 -0.097 0.000 1.055 23 G CA -0.032 45.033 45.100 -0.059 0.000 0.851 23 G HN 0.317 nan 8.290 nan 0.000 0.500 24 L N -0.515 120.648 121.223 -0.100 0.000 2.585 24 L HA 0.113 4.449 4.340 -0.006 0.000 0.226 24 L C 2.685 179.530 176.870 -0.042 0.000 1.113 24 L CA 0.145 54.901 54.840 -0.140 0.000 0.876 24 L CB -0.021 41.933 42.059 -0.176 0.000 1.072 24 L HN 0.218 nan 8.230 nan 0.000 0.468 25 V N 1.036 120.944 119.914 -0.010 0.000 2.220 25 V HA -0.321 3.796 4.120 -0.006 0.000 0.250 25 V C 2.631 178.753 176.094 0.047 0.000 1.056 25 V CA 2.484 64.799 62.300 0.025 0.000 1.016 25 V CB -1.356 30.479 31.823 0.019 0.000 0.639 25 V HN 0.586 nan 8.190 nan 0.000 0.446 26 G N -0.692 108.126 108.800 0.029 0.000 2.432 26 G HA2 -0.308 3.648 3.960 -0.006 0.000 0.219 26 G HA3 -0.308 3.648 3.960 -0.006 0.000 0.219 26 G C 1.495 176.427 174.900 0.054 0.000 1.135 26 G CA 1.048 46.175 45.100 0.044 0.000 0.767 26 G HN 0.610 nan 8.290 nan 0.000 0.550 27 E N 0.546 120.763 120.200 0.028 0.000 2.077 27 E HA -0.080 4.267 4.350 -0.006 0.000 0.193 27 E C 2.355 179.016 176.600 0.102 0.000 0.989 27 E CA 0.891 57.319 56.400 0.045 0.000 0.800 27 E CB -0.323 29.364 29.700 -0.022 0.000 0.746 27 E HN 0.512 nan 8.360 nan 0.000 0.452 28 I N 0.256 120.903 120.570 0.128 0.000 2.202 28 I HA -0.216 3.950 4.170 -0.006 0.000 0.242 28 I C 2.319 178.598 176.117 0.270 0.000 1.091 28 I CA 0.997 62.418 61.300 0.202 0.000 1.368 28 I CB -0.264 37.865 38.000 0.214 0.000 1.058 28 I HN 0.171 nan 8.210 nan 0.000 0.410 29 I N 0.961 121.682 120.570 0.253 0.000 2.264 29 I HA -0.295 3.871 4.170 -0.006 0.000 0.248 29 I C 2.797 179.061 176.117 0.245 0.000 1.111 29 I CA 1.306 62.807 61.300 0.335 0.000 1.382 29 I CB -0.540 37.614 38.000 0.256 0.000 1.060 29 I HN 0.198 nan 8.210 nan 0.000 0.418 30 A N 0.933 123.835 122.820 0.137 0.000 1.933 30 A HA -0.204 4.113 4.320 -0.006 0.000 0.218 30 A C 2.398 179.984 177.584 0.004 0.000 1.175 30 A CA 1.446 53.526 52.037 0.072 0.000 0.628 30 A CB -0.532 18.496 19.000 0.047 0.000 0.814 30 A HN 0.336 nan 8.150 nan 0.000 0.444 31 R N -1.977 118.491 120.500 -0.054 0.000 2.075 31 R HA -0.129 4.208 4.340 -0.006 0.000 0.232 31 R C 1.956 178.032 176.300 -0.373 0.000 1.126 31 R CA 1.738 57.701 56.100 -0.229 0.000 0.963 31 R CB -0.436 29.672 30.300 -0.321 0.000 0.858 31 R HN 0.671 nan 8.270 nan 0.000 0.435 32 Y N 0.921 121.120 120.300 -0.169 0.000 2.220 32 Y HA -0.109 4.438 4.550 -0.005 0.000 0.291 32 Y C 2.191 177.967 175.900 -0.207 0.000 1.129 32 Y CA 1.111 59.007 58.100 -0.341 0.000 1.161 32 Y CB -0.123 37.682 38.460 -1.091 0.000 0.997 32 Y HN 0.091 nan 8.280 nan 0.000 0.522 33 E N 0.246 120.484 120.200 0.063 0.000 2.077 33 E HA -0.205 4.141 4.350 -0.006 0.000 0.193 33 E C 1.990 178.578 176.600 -0.020 0.000 0.989 33 E CA 1.206 57.668 56.400 0.103 0.000 0.800 33 E CB -0.140 29.646 29.700 0.143 0.000 0.746 33 E HN 0.451 nan 8.360 nan 0.000 0.452 34 K N 0.867 121.227 120.400 -0.068 0.000 2.097 34 K HA -0.190 4.126 4.320 -0.006 0.000 0.206 34 K C 2.141 178.634 176.600 -0.178 0.000 1.049 34 K CA 1.186 57.410 56.287 -0.106 0.000 0.933 34 K CB -0.066 32.370 32.500 -0.107 0.000 0.717 34 K HN -0.134 nan 8.250 nan 0.000 0.442 35 K N -0.422 119.824 120.400 -0.257 0.000 2.147 35 K HA -0.130 4.187 4.320 -0.006 0.000 0.205 35 K C 1.048 177.327 176.600 -0.534 0.000 1.049 35 K CA 1.768 57.805 56.287 -0.416 0.000 0.936 35 K CB 0.135 32.309 32.500 -0.544 0.000 0.722 35 K HN 0.323 nan 8.250 nan 0.000 0.446 36 G N -1.994 106.558 108.800 -0.414 0.000 2.227 36 G HA2 -0.138 3.818 3.960 -0.006 0.000 0.168 36 G HA3 -0.138 3.818 3.960 -0.006 0.000 0.168 36 G C -0.300 174.505 174.900 -0.157 0.000 1.006 36 G CA -0.247 44.657 45.100 -0.326 0.000 0.684 36 G HN 0.096 nan 8.290 nan 0.000 0.489 37 F N 1.110 121.106 119.950 0.077 0.000 2.429 37 F HA 0.601 5.126 4.527 -0.004 0.000 0.348 37 F C 0.901 176.898 175.800 0.328 0.000 1.109 37 F CA -1.113 57.002 58.000 0.190 0.000 1.232 37 F CB 1.420 40.499 39.000 0.131 0.000 1.157 37 F HN -0.060 nan 8.300 nan 0.000 0.564 38 V N 4.517 124.744 119.914 0.521 0.000 2.439 38 V HA 0.195 4.311 4.120 -0.006 0.000 0.282 38 V C -0.250 175.954 176.094 0.183 0.000 1.039 38 V CA -0.888 61.605 62.300 0.321 0.000 0.913 38 V CB 1.513 33.452 31.823 0.193 0.000 0.983 38 V HN 0.460 nan 8.190 nan 0.000 0.460 39 L N 5.810 127.020 121.223 -0.022 0.000 2.407 39 L HA 0.225 4.561 4.340 -0.006 0.000 0.282 39 L C 0.783 177.493 176.870 -0.268 0.000 1.110 39 L CA 0.823 55.395 54.840 -0.447 0.000 0.863 39 L CB 1.060 42.904 42.059 -0.359 0.000 1.207 39 L HN 0.512 nan 8.230 nan 0.000 0.454 40 V N 4.144 123.868 119.914 -0.317 0.000 3.590 40 V HA 0.427 4.544 4.120 -0.006 0.000 0.265 40 V C 0.960 176.897 176.094 -0.262 0.000 1.239 40 V CA 0.778 62.946 62.300 -0.220 0.000 1.117 40 V CB -0.096 31.619 31.823 -0.180 0.000 0.818 40 V HN 0.888 nan 8.190 nan 0.000 0.451 41 G N -0.127 108.449 108.800 -0.373 0.000 2.702 41 G HA2 0.589 4.546 3.960 -0.006 0.000 0.296 41 G HA3 0.589 4.546 3.960 -0.006 0.000 0.296 41 G C -2.275 172.499 174.900 -0.210 0.000 1.463 41 G CA -0.377 44.525 45.100 -0.329 0.000 0.890 41 G HN 0.013 nan 8.290 nan 0.000 0.534 42 L N 0.806 122.113 121.223 0.139 0.000 2.592 42 L HA 0.886 5.223 4.340 -0.006 0.000 0.258 42 L C -1.055 175.938 176.870 0.204 0.000 0.926 42 L CA -0.613 54.310 54.840 0.138 0.000 0.885 42 L CB 2.135 44.184 42.059 -0.017 0.000 1.380 42 L HN 0.965 nan 8.230 nan 0.000 0.415 43 K N 3.497 123.989 120.400 0.154 0.000 2.660 43 K HA 0.408 4.725 4.320 -0.006 0.000 0.285 43 K C -2.272 174.345 176.600 0.028 0.000 0.997 43 K CA -0.777 55.545 56.287 0.058 0.000 0.861 43 K CB 1.741 34.233 32.500 -0.013 0.000 1.469 43 K HN 0.727 nan 8.250 nan 0.000 0.395 44 Q N 2.994 122.801 119.800 0.010 0.000 2.337 44 Q HA 0.716 5.053 4.340 -0.006 0.000 0.266 44 Q C -1.301 174.701 176.000 0.002 0.000 1.023 44 Q CA -0.865 54.944 55.803 0.010 0.000 0.829 44 Q CB 1.421 30.163 28.738 0.006 0.000 1.306 44 Q HN 0.665 nan 8.270 nan 0.000 0.449 45 L N -0.364 120.868 121.223 0.016 0.000 2.775 45 L HA 0.671 5.007 4.340 -0.006 0.000 0.263 45 L C -1.593 175.278 176.870 0.002 0.000 1.017 45 L CA -1.220 53.619 54.840 -0.002 0.000 0.891 45 L CB 1.622 43.673 42.059 -0.013 0.000 1.482 45 L HN 0.325 nan 8.230 nan 0.000 0.410 46 V N 1.743 121.639 119.914 -0.029 0.000 2.333 46 V HA 0.412 4.528 4.120 -0.006 0.000 0.274 46 V C -1.941 174.111 176.094 -0.070 0.000 1.028 46 V CA -1.309 60.966 62.300 -0.042 0.000 0.851 46 V CB 0.759 32.553 31.823 -0.049 0.000 1.000 46 V HN 0.676 nan 8.190 nan 0.000 0.456 47 P HA 0.084 nan 4.420 nan 0.000 0.266 47 P C 0.007 177.213 177.300 -0.157 0.000 1.193 47 P CA 0.333 63.332 63.100 -0.168 0.000 0.770 47 P CB 0.416 32.030 31.700 -0.143 0.000 0.836 48 T N 0.972 115.405 114.554 -0.202 0.000 2.929 48 T HA 0.152 4.498 4.350 -0.006 0.000 0.284 48 T C 1.269 175.886 174.700 -0.138 0.000 1.014 48 T CA -0.682 61.330 62.100 -0.147 0.000 1.051 48 T CB 0.481 69.260 68.868 -0.148 0.000 1.028 48 T HN 0.281 nan 8.240 nan 0.000 0.485 49 K N 1.327 121.674 120.400 -0.088 0.000 2.059 49 K HA -0.170 4.147 4.320 -0.006 0.000 0.212 49 K C 1.708 178.272 176.600 -0.060 0.000 1.050 49 K CA 2.428 58.679 56.287 -0.060 0.000 0.927 49 K CB -0.169 32.312 32.500 -0.032 0.000 0.714 49 K HN 0.768 nan 8.250 nan 0.000 0.447 50 D N 0.759 121.117 120.400 -0.070 0.000 2.149 50 D HA -0.226 4.410 4.640 -0.006 0.000 0.198 50 D C 2.106 178.341 176.300 -0.108 0.000 0.990 50 D CA 1.017 54.978 54.000 -0.065 0.000 0.839 50 D CB -0.396 40.362 40.800 -0.071 0.000 0.948 50 D HN 0.220 nan 8.370 nan 0.000 0.460 51 L N 0.905 122.004 121.223 -0.207 0.000 2.072 51 L HA 0.067 4.404 4.340 -0.006 0.000 0.205 51 L C 2.508 179.203 176.870 -0.292 0.000 1.079 51 L CA 1.605 56.229 54.840 -0.361 0.000 0.752 51 L CB -0.461 41.237 42.059 -0.602 0.000 0.906 51 L HN 0.038 nan 8.230 nan 0.000 0.436 52 A N -0.544 122.156 122.820 -0.200 0.000 1.877 52 A HA -0.237 4.079 4.320 -0.006 0.000 0.216 52 A C 2.199 179.810 177.584 0.044 0.000 1.186 52 A CA 1.968 53.959 52.037 -0.076 0.000 0.620 52 A CB -0.693 18.283 19.000 -0.040 0.000 0.822 52 A HN 0.593 nan 8.150 nan 0.000 0.443 53 E N -0.006 120.230 120.200 0.059 0.000 2.051 53 E HA -0.162 4.185 4.350 -0.006 0.000 0.192 53 E C 2.432 179.209 176.600 0.295 0.000 0.991 53 E CA 1.587 58.134 56.400 0.246 0.000 0.799 53 E CB -0.191 29.645 29.700 0.226 0.000 0.748 53 E HN 0.797 nan 8.360 nan 0.000 0.449 54 S N 0.051 115.826 115.700 0.125 0.000 2.423 54 S HA -0.203 4.264 4.470 -0.006 0.000 0.231 54 S C 1.893 176.559 174.600 0.110 0.000 1.014 54 S CA 1.402 59.655 58.200 0.089 0.000 0.965 54 S CB -0.306 62.895 63.200 0.000 0.000 0.785 54 S HN 0.327 nan 8.310 nan 0.000 0.495 55 H N 0.279 119.337 119.070 -0.020 0.000 2.363 55 H HA 0.079 4.631 4.556 -0.006 0.000 0.301 55 H C 0.759 176.122 175.328 0.059 0.000 1.074 55 H CA 1.583 57.599 56.048 -0.053 0.000 1.354 55 H CB -0.335 29.334 29.762 -0.155 0.000 1.397 55 H HN 0.457 nan 8.280 nan 0.000 0.516 56 Y N 0.453 120.903 120.300 0.250 0.000 2.537 56 Y HA 0.364 4.911 4.550 -0.006 0.000 0.303 56 Y C 2.038 178.285 175.900 0.578 0.000 1.176 56 Y CA 0.033 58.374 58.100 0.400 0.000 1.273 56 Y CB -0.797 37.907 38.460 0.406 0.000 1.110 56 Y HN 0.389 nan 8.280 nan 0.000 0.518 57 A N 0.911 123.988 122.820 0.428 0.000 1.896 57 A HA -0.354 3.963 4.320 -0.006 0.000 0.220 57 A C 2.222 179.832 177.584 0.043 0.000 1.206 57 A CA 2.373 54.521 52.037 0.184 0.000 0.647 57 A CB -0.739 18.314 19.000 0.088 0.000 0.828 57 A HN 0.653 nan 8.150 nan 0.000 0.455 58 E N -0.992 119.232 120.200 0.039 0.000 2.393 58 E HA -0.257 4.090 4.350 -0.006 0.000 0.201 58 E C 1.014 177.500 176.600 -0.190 0.000 1.025 58 E CA 1.777 58.112 56.400 -0.107 0.000 0.856 58 E CB -0.487 29.112 29.700 -0.167 0.000 0.771 58 E HN 0.866 nan 8.360 nan 0.000 0.526 59 H N 0.039 119.146 119.070 0.061 0.000 2.672 59 H HA 0.174 4.727 4.556 -0.006 0.000 0.277 59 H C 1.232 176.304 175.328 -0.426 0.000 1.074 59 H CA 0.154 56.201 56.048 -0.002 0.000 1.173 59 H CB 0.623 30.585 29.762 0.333 0.000 1.558 59 H HN 0.202 nan 8.280 nan 0.000 0.539 60 K N 0.972 120.897 120.400 -0.793 0.000 2.281 60 K HA -0.144 4.173 4.320 -0.006 0.000 0.203 60 K C 0.591 176.774 176.600 -0.695 0.000 1.046 60 K CA 1.430 56.802 56.287 -1.524 0.000 0.938 60 K CB 0.164 32.036 32.500 -1.048 0.000 0.737 60 K HN 0.402 nan 8.250 nan 0.000 0.458 61 E N 0.812 120.776 120.200 -0.393 0.000 2.447 61 E HA 0.050 4.396 4.350 -0.006 0.000 0.195 61 E C 0.224 176.691 176.600 -0.221 0.000 1.028 61 E CA 0.025 56.281 56.400 -0.240 0.000 0.876 61 E CB 0.225 29.826 29.700 -0.165 0.000 0.885 61 E HN 0.176 nan 8.360 nan 0.000 0.500 62 R N 1.158 121.477 120.500 -0.301 0.000 2.531 62 R HA 0.126 4.463 4.340 -0.006 0.000 0.273 62 R C -1.544 174.472 176.300 -0.473 0.000 1.070 62 R CA -1.454 54.369 56.100 -0.463 0.000 1.112 62 R CB 0.150 29.921 30.300 -0.881 0.000 1.049 62 R HN -0.165 nan 8.270 nan 0.000 0.508 63 P HA -0.170 nan 4.420 nan 0.000 0.214 63 P C 0.598 177.823 177.300 -0.126 0.000 1.163 63 P CA 1.378 64.376 63.100 -0.169 0.000 0.883 63 P CB -0.092 31.587 31.700 -0.034 0.000 0.788 64 F N -2.619 117.359 119.950 0.047 0.000 2.546 64 F HA 0.003 4.526 4.527 -0.005 0.000 0.298 64 F C 1.954 177.767 175.800 0.022 0.000 1.120 64 F CA -0.039 57.963 58.000 0.005 0.000 1.456 64 F CB -1.890 37.072 39.000 -0.063 0.000 1.088 64 F HN -0.190 nan 8.300 nan 0.000 0.572 65 F N 2.536 122.333 119.950 -0.255 0.000 2.087 65 F HA -0.105 4.418 4.527 -0.006 0.000 0.299 65 F C 2.473 178.290 175.800 0.028 0.000 1.100 65 F CA 1.790 59.741 58.000 -0.083 0.000 1.226 65 F CB -0.968 37.966 39.000 -0.110 0.000 0.983 65 F HN 0.099 nan 8.300 nan 0.000 0.479 66 G N -0.812 108.055 108.800 0.112 0.000 2.469 66 G HA2 -0.247 3.709 3.960 -0.006 0.000 0.220 66 G HA3 -0.247 3.709 3.960 -0.006 0.000 0.220 66 G C 1.880 176.775 174.900 -0.008 0.000 1.136 66 G CA 0.808 45.927 45.100 0.032 0.000 0.759 66 G HN 0.660 nan 8.290 nan 0.000 0.562 67 G N 0.250 109.069 108.800 0.032 0.000 2.464 67 G HA2 0.019 3.975 3.960 -0.006 0.000 0.217 67 G HA3 0.019 3.975 3.960 -0.006 0.000 0.217 67 G C 1.746 176.682 174.900 0.060 0.000 1.138 67 G CA 0.336 45.467 45.100 0.051 0.000 0.793 67 G HN 0.407 nan 8.290 nan 0.000 0.539 68 L N 0.361 121.577 121.223 -0.012 0.000 1.994 68 L HA -0.088 4.248 4.340 -0.006 0.000 0.208 68 L C 2.962 179.898 176.870 0.110 0.000 1.071 68 L CA 0.843 55.665 54.840 -0.030 0.000 0.745 68 L CB -0.518 41.306 42.059 -0.392 0.000 0.892 68 L HN 0.084 nan 8.230 nan 0.000 0.431 69 V N -1.199 118.663 119.914 -0.086 0.000 2.515 69 V HA -0.231 3.885 4.120 -0.006 0.000 0.250 69 V C 2.548 178.651 176.094 0.014 0.000 1.058 69 V CA 1.702 63.968 62.300 -0.057 0.000 1.064 69 V CB -0.128 31.526 31.823 -0.281 0.000 0.675 69 V HN 0.344 nan 8.190 nan 0.000 0.461 70 S N -0.551 115.171 115.700 0.036 0.000 2.371 70 S HA -0.100 4.366 4.470 -0.006 0.000 0.224 70 S C 1.735 176.405 174.600 0.115 0.000 1.029 70 S CA 1.451 59.689 58.200 0.064 0.000 0.978 70 S CB -0.302 62.941 63.200 0.072 0.000 0.833 70 S HN 0.631 nan 8.310 nan 0.000 0.466 71 F N 1.887 121.855 119.950 0.030 0.000 2.128 71 F HA 0.133 4.657 4.527 -0.006 0.000 0.295 71 F C 1.865 177.711 175.800 0.076 0.000 1.100 71 F CA 0.877 58.907 58.000 0.050 0.000 1.260 71 F CB -0.444 38.588 39.000 0.053 0.000 1.009 71 F HN 0.092 nan 8.300 nan 0.000 0.476 72 I N 0.264 120.813 120.570 -0.036 0.000 2.567 72 I HA -0.261 3.905 4.170 -0.006 0.000 0.257 72 I C 1.660 177.701 176.117 -0.125 0.000 1.184 72 I CA 1.837 63.078 61.300 -0.099 0.000 1.451 72 I CB -0.279 37.838 38.000 0.195 0.000 1.089 72 I HN 0.415 nan 8.210 nan 0.000 0.441 73 T N -3.698 110.803 114.554 -0.090 0.000 3.069 73 T HA 0.072 4.418 4.350 -0.006 0.000 0.252 73 T C 1.584 176.228 174.700 -0.093 0.000 1.053 73 T CA 0.390 62.440 62.100 -0.082 0.000 0.964 73 T CB -0.140 68.694 68.868 -0.055 0.000 1.005 73 T HN 0.364 nan 8.240 nan 0.000 0.532 74 S N 0.158 115.774 115.700 -0.141 0.000 2.527 74 S HA 0.507 4.973 4.470 -0.006 0.000 0.222 74 S C 1.040 175.573 174.600 -0.112 0.000 0.985 74 S CA 0.106 58.245 58.200 -0.102 0.000 0.921 74 S CB -0.124 63.034 63.200 -0.070 0.000 0.772 74 S HN 0.873 nan 8.310 nan 0.000 0.529 75 G N 0.963 109.671 108.800 -0.153 0.000 2.548 75 G HA2 0.531 4.487 3.960 -0.006 0.000 0.301 75 G HA3 0.531 4.487 3.960 -0.006 0.000 0.301 75 G C -3.524 171.318 174.900 -0.097 0.000 1.349 75 G CA -1.138 43.897 45.100 -0.109 0.000 0.792 75 G HN 0.060 nan 8.290 nan 0.000 0.481 76 P HA 0.427 nan 4.420 nan 0.000 0.271 76 P C -0.632 176.650 177.300 -0.029 0.000 1.216 76 P CA -0.076 63.003 63.100 -0.034 0.000 0.776 76 P CB 1.791 33.478 31.700 -0.022 0.000 0.881 77 V N 3.434 123.353 119.914 0.009 0.000 2.735 77 V HA 0.248 4.364 4.120 -0.006 0.000 0.310 77 V C 0.134 176.241 176.094 0.022 0.000 1.061 77 V CA -0.812 61.502 62.300 0.024 0.000 0.913 77 V CB 2.520 34.403 31.823 0.101 0.000 1.005 77 V HN 0.238 nan 8.190 nan 0.000 0.428 78 V N 3.958 123.864 119.914 -0.013 0.000 2.294 78 V HA 0.640 4.757 4.120 -0.006 0.000 0.272 78 V C 0.532 176.574 176.094 -0.087 0.000 1.027 78 V CA -0.449 61.839 62.300 -0.020 0.000 0.823 78 V CB 1.099 32.916 31.823 -0.010 0.000 1.030 78 V HN 0.976 nan 8.190 nan 0.000 0.457 79 A N 7.520 130.302 122.820 -0.062 0.000 2.316 79 A HA 0.982 5.298 4.320 -0.006 0.000 0.284 79 A C -0.174 177.435 177.584 0.043 0.000 1.115 79 A CA -0.374 51.573 52.037 -0.150 0.000 0.812 79 A CB 0.728 19.758 19.000 0.051 0.000 1.064 79 A HN 0.954 nan 8.150 nan 0.000 0.489 80 M N 0.565 120.049 119.600 -0.193 0.000 2.603 80 M HA 0.649 5.125 4.480 -0.006 0.000 0.275 80 M C -1.859 174.148 176.300 -0.489 0.000 1.226 80 M CA -0.794 54.352 55.300 -0.255 0.000 0.870 80 M CB 1.899 34.324 32.600 -0.291 0.000 1.716 80 M HN 0.206 nan 8.290 nan 0.000 0.482 81 V N 1.962 121.504 119.914 -0.621 0.000 2.483 81 V HA 0.617 4.733 4.120 -0.006 0.000 0.297 81 V C -1.427 174.351 176.094 -0.526 0.000 1.027 81 V CA -0.281 61.714 62.300 -0.509 0.000 0.855 81 V CB 1.821 33.306 31.823 -0.564 0.000 0.995 81 V HN 0.714 nan 8.190 nan 0.000 0.424 82 F N 2.511 122.308 119.950 -0.255 0.000 2.480 82 F HA 0.602 5.126 4.527 -0.005 0.000 0.329 82 F C 0.324 176.026 175.800 -0.163 0.000 1.091 82 F CA -0.468 57.423 58.000 -0.181 0.000 0.972 82 F CB 1.885 40.749 39.000 -0.226 0.000 1.150 82 F HN 0.505 nan 8.300 nan 0.000 0.467 83 E N 1.443 121.730 120.200 0.145 0.000 2.212 83 E HA 0.747 5.093 4.350 -0.006 0.000 0.268 83 E C -0.606 176.127 176.600 0.221 0.000 0.902 83 E CA -0.685 55.768 56.400 0.089 0.000 0.779 83 E CB 2.066 31.802 29.700 0.061 0.000 1.172 83 E HN 0.847 nan 8.360 nan 0.000 0.409 84 G N 2.569 111.471 108.800 0.170 0.000 2.321 84 G HA2 0.043 4.000 3.960 -0.006 0.000 0.298 84 G HA3 0.043 4.000 3.960 -0.006 0.000 0.298 84 G C -1.548 173.513 174.900 0.270 0.000 1.385 84 G CA -1.013 44.330 45.100 0.404 0.000 0.856 84 G HN 0.497 nan 8.290 nan 0.000 0.584 85 K N 0.253 120.906 120.400 0.422 0.000 2.412 85 K HA 0.446 4.763 4.320 -0.006 0.000 0.284 85 K C 1.220 177.982 176.600 0.270 0.000 1.046 85 K CA 0.927 57.376 56.287 0.269 0.000 0.999 85 K CB 0.089 32.795 32.500 0.345 0.000 0.941 85 K HN 2.091 nan 8.250 nan 0.000 0.474 86 G N 3.101 111.976 108.800 0.125 0.000 2.341 86 G HA2 -0.262 3.695 3.960 -0.006 0.000 0.292 86 G HA3 -0.262 3.695 3.960 -0.006 0.000 0.292 86 G C 0.538 175.457 174.900 0.032 0.000 1.021 86 G CA 0.400 45.551 45.100 0.085 0.000 0.905 86 G HN 0.579 nan 8.290 nan 0.000 0.508 87 V N -0.597 119.240 119.914 -0.128 0.000 2.515 87 V HA -0.152 3.964 4.120 -0.006 0.000 0.250 87 V C 2.721 178.647 176.094 -0.280 0.000 1.058 87 V CA 2.595 64.593 62.300 -0.503 0.000 1.064 87 V CB -0.043 31.304 31.823 -0.793 0.000 0.675 87 V HN 0.443 nan 8.190 nan 0.000 0.461 88 V N 0.709 120.542 119.914 -0.134 0.000 2.295 88 V HA -0.213 3.904 4.120 -0.006 0.000 0.246 88 V C 2.806 178.880 176.094 -0.034 0.000 1.049 88 V CA 2.236 64.493 62.300 -0.072 0.000 1.024 88 V CB -1.350 30.456 31.823 -0.027 0.000 0.648 88 V HN 0.628 nan 8.190 nan 0.000 0.447 89 A N -1.092 121.723 122.820 -0.008 0.000 1.929 89 A HA -0.167 4.150 4.320 -0.006 0.000 0.216 89 A C 2.513 180.122 177.584 0.042 0.000 1.176 89 A CA 1.926 53.975 52.037 0.020 0.000 0.628 89 A CB -0.649 18.369 19.000 0.030 0.000 0.816 89 A HN 0.434 nan 8.150 nan 0.000 0.444 90 S N -0.531 115.209 115.700 0.067 0.000 2.368 90 S HA 0.000 4.467 4.470 -0.006 0.000 0.224 90 S C 2.226 176.913 174.600 0.145 0.000 1.029 90 S CA 1.327 59.613 58.200 0.142 0.000 0.988 90 S CB -0.419 62.977 63.200 0.327 0.000 0.838 90 S HN 0.756 nan 8.310 nan 0.000 0.462 91 A N 1.925 124.799 122.820 0.090 0.000 1.883 91 A HA -0.145 4.171 4.320 -0.006 0.000 0.217 91 A C 2.176 179.838 177.584 0.129 0.000 1.186 91 A CA 1.573 53.713 52.037 0.173 0.000 0.624 91 A CB -0.604 18.378 19.000 -0.030 0.000 0.822 91 A HN 0.584 nan 8.150 nan 0.000 0.444 92 R N -1.260 119.270 120.500 0.050 0.000 2.115 92 R HA -0.066 4.270 4.340 -0.006 0.000 0.230 92 R C 2.043 178.363 176.300 0.035 0.000 1.111 92 R CA 1.230 57.349 56.100 0.032 0.000 0.976 92 R CB -0.523 29.783 30.300 0.011 0.000 0.870 92 R HN 0.474 nan 8.270 nan 0.000 0.445 93 L N 0.745 121.991 121.223 0.039 0.000 2.093 93 L HA -0.086 4.251 4.340 -0.006 0.000 0.208 93 L C 1.998 178.872 176.870 0.007 0.000 1.085 93 L CA 1.687 56.541 54.840 0.022 0.000 0.755 93 L CB -0.181 41.895 42.059 0.027 0.000 0.904 93 L HN 0.128 nan 8.230 nan 0.000 0.435 94 M N -1.566 118.045 119.600 0.018 0.000 2.236 94 M HA -0.119 4.357 4.480 -0.006 0.000 0.266 94 M C 2.165 178.455 176.300 -0.016 0.000 1.070 94 M CA 1.499 56.778 55.300 -0.035 0.000 1.137 94 M CB -0.217 32.320 32.600 -0.105 0.000 1.378 94 M HN 0.190 nan 8.290 nan 0.000 0.426 95 I N -0.116 120.482 120.570 0.047 0.000 2.226 95 I HA -0.118 4.048 4.170 -0.006 0.000 0.245 95 I C 1.406 177.531 176.117 0.014 0.000 1.100 95 I CA 1.180 62.513 61.300 0.055 0.000 1.374 95 I CB -0.464 37.578 38.000 0.069 0.000 1.057 95 I HN 0.516 nan 8.210 nan 0.000 0.413 96 G N -0.040 108.762 108.800 0.003 0.000 2.378 96 G HA2 -0.090 3.867 3.960 -0.006 0.000 0.198 96 G HA3 -0.090 3.867 3.960 -0.006 0.000 0.198 96 G C -0.579 174.320 174.900 -0.001 0.000 1.223 96 G CA -0.335 44.759 45.100 -0.010 0.000 1.088 96 G HN 0.415 nan 8.290 nan 0.000 0.530 97 V N -2.758 117.153 119.914 -0.005 0.000 2.994 97 V HA 0.819 4.936 4.120 -0.006 0.000 0.318 97 V C 1.643 177.737 176.094 -0.001 0.000 1.085 97 V CA 0.815 63.114 62.300 -0.001 0.000 0.998 97 V CB 0.868 32.688 31.823 -0.005 0.000 1.063 97 V HN 1.446 nan 8.190 nan 0.000 0.447 98 T N 0.908 115.462 114.554 -0.000 0.000 2.684 98 T HA -0.261 4.085 4.350 -0.006 0.000 0.267 98 T C 0.945 175.630 174.700 -0.025 0.000 1.032 98 T CA 2.526 64.620 62.100 -0.011 0.000 1.155 98 T CB -0.580 68.275 68.868 -0.021 0.000 0.857 98 T HN 0.891 nan 8.240 nan 0.000 0.457 99 N N 1.731 120.417 118.700 -0.025 0.000 2.462 99 N HA 0.092 4.828 4.740 -0.006 0.000 0.242 99 N C -2.050 173.448 175.510 -0.020 0.000 1.010 99 N CA -2.081 50.952 53.050 -0.029 0.000 0.939 99 N CB 1.739 40.208 38.487 -0.030 0.000 1.127 99 N HN 0.014 nan 8.380 nan 0.000 0.509 100 P HA -0.176 nan 4.420 nan 0.000 0.218 100 P C 1.351 178.639 177.300 -0.019 0.000 1.146 100 P CA 1.007 64.099 63.100 -0.013 0.000 0.813 100 P CB 0.344 32.045 31.700 0.002 0.000 0.778 101 L N -1.206 120.006 121.223 -0.018 0.000 2.362 101 L HA -0.035 4.301 4.340 -0.006 0.000 0.219 101 L C 2.229 179.087 176.870 -0.021 0.000 1.134 101 L CA 1.085 55.913 54.840 -0.019 0.000 0.807 101 L CB -0.630 41.419 42.059 -0.017 0.000 0.927 101 L HN -0.032 nan 8.230 nan 0.000 0.447 102 A N -1.636 121.171 122.820 -0.021 0.000 2.390 102 A HA 0.192 4.509 4.320 -0.006 0.000 0.232 102 A C 0.925 178.495 177.584 -0.024 0.000 1.233 102 A CA -0.125 51.900 52.037 -0.021 0.000 0.907 102 A CB 0.153 19.142 19.000 -0.017 0.000 0.967 102 A HN 0.178 nan 8.150 nan 0.000 0.512 103 S N 1.134 116.816 115.700 -0.029 0.000 2.523 103 S HA 0.547 5.014 4.470 -0.006 0.000 0.275 103 S C 0.592 175.164 174.600 -0.048 0.000 1.281 103 S CA -0.137 58.041 58.200 -0.036 0.000 1.050 103 S CB 1.106 64.282 63.200 -0.040 0.000 0.937 103 S HN 0.662 nan 8.310 nan 0.000 0.492 104 A N 4.981 127.773 122.820 -0.048 0.000 2.425 104 A HA 0.464 4.780 4.320 -0.006 0.000 0.242 104 A C -2.429 175.110 177.584 -0.076 0.000 1.077 104 A CA -1.198 50.807 52.037 -0.053 0.000 0.781 104 A CB -0.539 18.433 19.000 -0.046 0.000 1.020 104 A HN 0.484 nan 8.150 nan 0.000 0.494 105 P HA 0.356 nan 4.420 nan 0.000 0.269 105 P C 1.013 178.249 177.300 -0.107 0.000 1.209 105 P CA 1.473 64.513 63.100 -0.099 0.000 0.776 105 P CB 0.868 32.523 31.700 -0.076 0.000 0.876 106 G N 0.936 109.650 108.800 -0.143 0.000 2.339 106 G HA2 -0.195 3.762 3.960 -0.006 0.000 0.209 106 G HA3 -0.195 3.762 3.960 -0.006 0.000 0.209 106 G C 0.321 175.127 174.900 -0.157 0.000 1.015 106 G CA 0.211 45.231 45.100 -0.134 0.000 0.635 106 G HN 0.791 nan 8.290 nan 0.000 0.499 107 S N 0.394 116.000 115.700 -0.156 0.000 2.672 107 S HA 0.739 5.205 4.470 -0.006 0.000 0.276 107 S C 1.574 176.050 174.600 -0.207 0.000 1.207 107 S CA -0.174 57.940 58.200 -0.143 0.000 1.002 107 S CB 1.696 64.841 63.200 -0.093 0.000 0.998 107 S HN 0.353 nan 8.310 nan 0.000 0.542 108 I N 0.830 121.318 120.570 -0.137 0.000 2.099 108 I HA -0.191 3.976 4.170 -0.006 0.000 0.239 108 I C 2.983 179.024 176.117 -0.125 0.000 1.066 108 I CA 1.461 62.697 61.300 -0.108 0.000 1.324 108 I CB -0.404 37.650 38.000 0.091 0.000 1.037 108 I HN 0.675 nan 8.210 nan 0.000 0.401 109 R N 0.669 121.149 120.500 -0.033 0.000 2.096 109 R HA -0.106 4.230 4.340 -0.006 0.000 0.235 109 R C 2.415 178.670 176.300 -0.075 0.000 1.127 109 R CA 1.375 57.469 56.100 -0.010 0.000 0.968 109 R CB -0.706 29.600 30.300 0.010 0.000 0.861 109 R HN 0.498 nan 8.270 nan 0.000 0.440 110 G N 0.740 109.469 108.800 -0.119 0.000 2.432 110 G HA2 -0.242 3.715 3.960 -0.006 0.000 0.219 110 G HA3 -0.242 3.715 3.960 -0.006 0.000 0.219 110 G C 0.878 175.663 174.900 -0.193 0.000 1.135 110 G CA 0.955 45.978 45.100 -0.128 0.000 0.767 110 G HN 0.235 nan 8.290 nan 0.000 0.550 111 D N -0.515 119.656 120.400 -0.382 0.000 2.271 111 D HA 0.078 4.715 4.640 -0.006 0.000 0.206 111 D C 1.348 177.361 176.300 -0.479 0.000 0.967 111 D CA 0.523 54.176 54.000 -0.577 0.000 0.867 111 D CB 0.105 40.249 40.800 -1.093 0.000 0.960 111 D HN 0.395 nan 8.370 nan 0.000 0.509 112 F N -0.033 119.918 119.950 0.003 0.000 2.784 112 F HA 0.335 4.858 4.527 -0.006 0.000 0.323 112 F C 1.354 177.160 175.800 0.010 0.000 1.085 112 F CA -0.687 57.318 58.000 0.008 0.000 1.196 112 F CB 0.066 39.075 39.000 0.016 0.000 1.053 112 F HN -0.263 nan 8.300 nan 0.000 0.578 113 G N 0.013 108.892 108.800 0.132 0.000 2.389 113 G HA2 0.480 4.437 3.960 -0.006 0.000 0.328 113 G HA3 0.480 4.437 3.960 -0.006 0.000 0.328 113 G C -0.072 174.852 174.900 0.039 0.000 1.133 113 G CA -0.125 45.025 45.100 0.083 0.000 0.891 113 G HN -0.004 nan 8.290 nan 0.000 0.485 114 V N 0.309 120.239 119.914 0.026 0.000 3.332 114 V HA 0.276 4.392 4.120 -0.006 0.000 0.263 114 V C -0.475 175.613 176.094 -0.010 0.000 1.562 114 V CA 0.582 62.887 62.300 0.008 0.000 1.040 114 V CB 0.683 32.514 31.823 0.013 0.000 0.857 114 V HN 0.647 nan 8.190 nan 0.000 0.428 115 D N -1.305 119.084 120.400 -0.018 0.000 2.619 115 D HA 0.390 5.027 4.640 -0.006 0.000 0.241 115 D C 0.919 177.183 176.300 -0.059 0.000 1.087 115 D CA -0.010 53.964 54.000 -0.043 0.000 0.851 115 D CB 2.526 43.292 40.800 -0.058 0.000 1.474 115 D HN -0.114 nan 8.370 nan 0.000 0.478 116 V N 2.588 122.457 119.914 -0.075 0.000 2.626 116 V HA 0.031 4.147 4.120 -0.006 0.000 0.252 116 V C 2.146 178.160 176.094 -0.132 0.000 1.067 116 V CA 2.016 64.259 62.300 -0.095 0.000 1.081 116 V CB -0.512 31.242 31.823 -0.115 0.000 0.686 116 V HN 0.731 nan 8.190 nan 0.000 0.468 117 G N -0.299 108.403 108.800 -0.162 0.000 2.551 117 G HA2 -0.062 3.895 3.960 -0.006 0.000 0.216 117 G HA3 -0.062 3.895 3.960 -0.006 0.000 0.216 117 G C 1.074 175.778 174.900 -0.327 0.000 1.137 117 G CA -0.119 44.837 45.100 -0.239 0.000 0.798 117 G HN 0.361 nan 8.290 nan 0.000 0.536 118 R N 1.238 121.609 120.500 -0.216 0.000 3.194 118 R HA 0.129 4.466 4.340 -0.006 0.000 0.306 118 R C -0.341 175.941 176.300 -0.029 0.000 1.347 118 R CA -0.333 55.665 56.100 -0.169 0.000 1.540 118 R CB 0.146 30.374 30.300 -0.119 0.000 1.352 118 R HN 0.408 nan 8.270 nan 0.000 0.621 119 N N 0.622 119.327 118.700 0.008 0.000 2.558 119 N HA 0.071 4.808 4.740 -0.006 0.000 0.281 119 N C 0.769 176.349 175.510 0.118 0.000 1.219 119 N CA -0.398 52.686 53.050 0.056 0.000 0.942 119 N CB -0.195 38.311 38.487 0.031 0.000 1.241 119 N HN 0.297 nan 8.380 nan 0.000 0.511 120 I N -1.711 118.947 120.570 0.147 0.000 4.234 120 I HA -0.408 3.759 4.170 -0.006 0.000 0.094 120 I C 0.530 176.752 176.117 0.174 0.000 0.565 120 I CA 1.984 63.386 61.300 0.170 0.000 1.073 120 I CB -0.841 37.263 38.000 0.174 0.000 0.953 120 I HN 0.529 nan 8.210 nan 0.000 0.189 121 I N -1.750 118.920 120.570 0.167 0.000 2.969 121 I HA 0.488 4.655 4.170 -0.006 0.000 0.307 121 I C -0.600 175.628 176.117 0.185 0.000 1.149 121 I CA -0.841 60.551 61.300 0.153 0.000 1.008 121 I CB 2.104 40.179 38.000 0.125 0.000 1.232 121 I HN 0.204 nan 8.210 nan 0.000 0.435 122 H N 3.697 122.820 119.070 0.089 0.000 2.495 122 H HA 0.774 5.327 4.556 -0.006 0.000 0.348 122 H C -0.902 174.471 175.328 0.074 0.000 1.113 122 H CA -0.349 55.789 56.048 0.151 0.000 1.195 122 H CB 1.953 31.872 29.762 0.261 0.000 1.521 122 H HN 0.689 nan 8.280 nan 0.000 0.509 123 G N 2.459 110.874 108.800 -0.642 0.000 2.591 123 G HA2 0.386 4.342 3.960 -0.006 0.000 0.306 123 G HA3 0.386 4.342 3.960 -0.006 0.000 0.306 123 G C -1.021 173.643 174.900 -0.393 0.000 1.334 123 G CA -0.833 44.053 45.100 -0.356 0.000 0.981 123 G HN 0.684 nan 8.290 nan 0.000 0.491 124 S N 0.280 115.957 115.700 -0.038 0.000 2.568 124 S HA 0.125 4.592 4.470 -0.006 0.000 0.282 124 S C 0.939 175.550 174.600 0.019 0.000 1.338 124 S CA 0.208 58.469 58.200 0.101 0.000 1.045 124 S CB 1.132 64.432 63.200 0.167 0.000 0.873 124 S HN 0.787 nan 8.310 nan 0.000 0.516 125 D N -0.368 120.062 120.400 0.050 0.000 2.350 125 D HA 0.102 4.738 4.640 -0.006 0.000 0.213 125 D C 0.368 176.688 176.300 0.034 0.000 1.031 125 D CA -0.013 54.008 54.000 0.035 0.000 0.861 125 D CB -0.020 40.810 40.800 0.051 0.000 0.926 125 D HN 0.406 nan 8.370 nan 0.000 0.520 126 S N -1.969 113.756 115.700 0.040 0.000 2.595 126 S HA 0.256 4.723 4.470 -0.006 0.000 0.270 126 S C 0.516 175.136 174.600 0.034 0.000 1.145 126 S CA -0.540 57.679 58.200 0.031 0.000 0.825 126 S CB 1.239 64.457 63.200 0.030 0.000 1.107 126 S HN -0.190 nan 8.310 nan 0.000 0.461 127 V N 1.883 121.811 119.914 0.024 0.000 2.469 127 V HA -0.216 3.900 4.120 -0.006 0.000 0.251 127 V C 2.734 178.845 176.094 0.029 0.000 1.064 127 V CA 2.456 64.769 62.300 0.022 0.000 1.066 127 V CB -1.432 30.399 31.823 0.014 0.000 0.667 127 V HN 0.986 nan 8.190 nan 0.000 0.461 128 E N 0.717 120.934 120.200 0.028 0.000 2.106 128 E HA -0.173 4.173 4.350 -0.006 0.000 0.192 128 E C 2.139 178.762 176.600 0.039 0.000 0.984 128 E CA 1.720 58.137 56.400 0.029 0.000 0.806 128 E CB -0.451 29.262 29.700 0.023 0.000 0.750 128 E HN 0.601 nan 8.360 nan 0.000 0.458 129 S N 1.535 117.265 115.700 0.050 0.000 2.395 129 S HA 0.051 4.518 4.470 -0.006 0.000 0.225 129 S C 2.262 176.916 174.600 0.089 0.000 1.027 129 S CA 0.627 58.868 58.200 0.067 0.000 0.965 129 S CB -0.152 63.099 63.200 0.085 0.000 0.812 129 S HN 0.470 nan 8.310 nan 0.000 0.482 130 A N 3.536 126.410 122.820 0.090 0.000 1.873 130 A HA -0.218 4.098 4.320 -0.006 0.000 0.218 130 A C 1.953 179.590 177.584 0.088 0.000 1.193 130 A CA 1.900 54.001 52.037 0.108 0.000 0.629 130 A CB -0.944 18.099 19.000 0.070 0.000 0.826 130 A HN 0.454 nan 8.150 nan 0.000 0.447 131 N N -0.494 118.242 118.700 0.059 0.000 2.149 131 N HA -0.191 4.546 4.740 -0.006 0.000 0.188 131 N C 1.805 177.348 175.510 0.056 0.000 1.019 131 N CA 1.596 54.675 53.050 0.049 0.000 0.857 131 N CB -0.530 37.977 38.487 0.034 0.000 0.997 131 N HN 0.686 nan 8.380 nan 0.000 0.426 132 R N 1.261 121.793 120.500 0.054 0.000 2.062 132 R HA -0.057 4.280 4.340 -0.006 0.000 0.231 132 R C 1.742 178.081 176.300 0.065 0.000 1.136 132 R CA 1.368 57.499 56.100 0.051 0.000 0.948 132 R CB -0.034 30.291 30.300 0.042 0.000 0.845 132 R HN 0.246 nan 8.270 nan 0.000 0.430 133 E N 0.467 120.705 120.200 0.062 0.000 2.051 133 E HA -0.197 4.150 4.350 -0.006 0.000 0.192 133 E C 2.083 178.704 176.600 0.035 0.000 0.991 133 E CA 1.750 58.160 56.400 0.017 0.000 0.799 133 E CB -0.188 29.433 29.700 -0.132 0.000 0.748 133 E HN 0.398 nan 8.360 nan 0.000 0.449 134 I N 1.165 121.791 120.570 0.093 0.000 2.194 134 I HA -0.319 3.847 4.170 -0.006 0.000 0.246 134 I C 2.446 178.714 176.117 0.252 0.000 1.093 134 I CA 1.196 62.621 61.300 0.208 0.000 1.355 134 I CB -0.340 37.731 38.000 0.118 0.000 1.046 134 I HN 0.110 nan 8.210 nan 0.000 0.413 135 A N 0.088 122.999 122.820 0.152 0.000 2.066 135 A HA -0.063 4.254 4.320 -0.006 0.000 0.218 135 A C 2.306 179.953 177.584 0.104 0.000 1.157 135 A CA 0.898 53.009 52.037 0.123 0.000 0.670 135 A CB -0.477 18.566 19.000 0.072 0.000 0.804 135 A HN 0.429 nan 8.150 nan 0.000 0.453 136 L N -2.329 118.960 121.223 0.110 0.000 2.095 136 L HA -0.075 4.262 4.340 -0.006 0.000 0.204 136 L C 2.186 179.014 176.870 -0.069 0.000 1.080 136 L CA 1.142 55.984 54.840 0.003 0.000 0.759 136 L CB -0.110 41.954 42.059 0.008 0.000 0.914 136 L HN 0.635 nan 8.230 nan 0.000 0.439 137 W N -1.481 119.756 121.300 -0.106 0.000 2.704 137 W HA 0.144 4.801 4.660 -0.005 0.000 0.266 137 W C 0.212 176.579 176.519 -0.252 0.000 1.266 137 W CA -0.421 56.829 57.345 -0.158 0.000 1.377 137 W CB 0.052 29.459 29.460 -0.087 0.000 1.082 137 W HN -0.165 nan 8.180 nan 0.000 0.608 138 F N 1.311 121.383 119.950 0.205 0.000 2.508 138 F HA 0.399 4.923 4.527 -0.006 0.000 0.325 138 F C 0.588 176.427 175.800 0.065 0.000 1.090 138 F CA -1.530 56.545 58.000 0.126 0.000 0.945 138 F CB 1.010 40.082 39.000 0.121 0.000 1.156 138 F HN -0.561 nan 8.300 nan 0.000 0.463 139 K N 3.095 123.608 120.400 0.188 0.000 2.118 139 K HA 0.279 4.596 4.320 -0.006 0.000 0.264 139 K C -1.948 174.734 176.600 0.136 0.000 1.000 139 K CA -1.636 54.717 56.287 0.111 0.000 0.929 139 K CB 1.116 33.650 32.500 0.056 0.000 1.021 139 K HN 0.197 nan 8.250 nan 0.000 0.463 140 P HA -0.180 nan 4.420 nan 0.000 0.216 140 P C 0.322 177.661 177.300 0.065 0.000 1.150 140 P CA 1.420 64.563 63.100 0.071 0.000 0.843 140 P CB 0.289 32.017 31.700 0.046 0.000 0.787 141 E N -0.206 120.030 120.200 0.061 0.000 2.338 141 E HA -0.153 4.193 4.350 -0.006 0.000 0.197 141 E C 1.420 178.060 176.600 0.068 0.000 1.007 141 E CA 0.876 57.307 56.400 0.051 0.000 0.849 141 E CB -0.781 28.942 29.700 0.038 0.000 0.774 141 E HN 0.508 nan 8.360 nan 0.000 0.506 142 E N 0.108 120.375 120.200 0.112 0.000 2.474 142 E HA 0.110 4.457 4.350 -0.006 0.000 0.194 142 E C -0.076 176.609 176.600 0.141 0.000 1.041 142 E CA -0.005 56.492 56.400 0.162 0.000 0.874 142 E CB 0.303 30.170 29.700 0.278 0.000 0.914 142 E HN 0.217 nan 8.360 nan 0.000 0.498 143 L N 2.126 123.394 121.223 0.076 0.000 2.307 143 L HA 0.241 4.578 4.340 -0.006 0.000 0.284 143 L C -0.064 176.798 176.870 -0.014 0.000 1.023 143 L CA -0.827 54.005 54.840 -0.014 0.000 0.810 143 L CB 1.434 43.472 42.059 -0.035 0.000 1.231 143 L HN 0.010 nan 8.230 nan 0.000 0.423 144 L N 2.342 123.543 121.223 -0.036 0.000 2.456 144 L HA 0.078 4.415 4.340 -0.006 0.000 0.272 144 L C 1.433 178.293 176.870 -0.017 0.000 1.189 144 L CA 0.596 55.423 54.840 -0.020 0.000 0.846 144 L CB 1.343 43.387 42.059 -0.026 0.000 1.111 144 L HN 0.851 nan 8.230 nan 0.000 0.475 145 T N -0.747 113.804 114.554 -0.005 0.000 3.004 145 T HA 0.068 4.415 4.350 -0.006 0.000 0.243 145 T C 0.582 175.282 174.700 0.000 0.000 1.020 145 T CA -0.167 61.931 62.100 -0.002 0.000 1.145 145 T CB 0.028 68.897 68.868 0.003 0.000 0.876 145 T HN 0.507 nan 8.240 nan 0.000 0.449 146 E N 1.914 122.116 120.200 0.003 0.000 1.941 146 E HA 0.350 4.696 4.350 -0.006 0.000 0.275 146 E C 0.608 177.215 176.600 0.011 0.000 1.113 146 E CA -0.284 56.121 56.400 0.008 0.000 0.878 146 E CB 1.733 31.439 29.700 0.009 0.000 1.070 146 E HN 0.209 nan 8.360 nan 0.000 0.399 147 V N 3.673 123.595 119.914 0.015 0.000 2.278 147 V HA -0.040 4.077 4.120 -0.006 0.000 0.238 147 V C 0.333 176.452 176.094 0.043 0.000 1.039 147 V CA 1.084 63.400 62.300 0.027 0.000 1.017 147 V CB -0.140 31.701 31.823 0.029 0.000 0.657 147 V HN 0.783 nan 8.190 nan 0.000 0.462 148 K N 1.670 122.098 120.400 0.047 0.000 5.934 148 K HA -0.110 4.207 4.320 -0.006 0.000 0.500 148 K C -2.267 174.384 176.600 0.086 0.000 1.231 148 K CA 0.521 56.843 56.287 0.059 0.000 1.388 148 K CB -1.045 31.481 32.500 0.043 0.000 1.841 148 K HN 0.653 nan 8.250 nan 0.000 0.357 149 P HA 0.103 nan 4.420 nan 0.000 0.281 149 P C -0.494 176.881 177.300 0.125 0.000 1.281 149 P CA -0.698 62.499 63.100 0.161 0.000 0.811 149 P CB 0.544 32.422 31.700 0.296 0.000 1.154 150 N N 1.853 120.599 118.700 0.076 0.000 2.365 150 N HA -0.042 4.695 4.740 -0.006 0.000 0.265 150 N C -1.188 174.344 175.510 0.035 0.000 1.288 150 N CA -1.005 52.063 53.050 0.030 0.000 0.869 150 N CB 0.102 38.579 38.487 -0.017 0.000 1.071 150 N HN 0.231 nan 8.380 nan 0.000 0.480 151 P HA -0.075 nan 4.420 nan 0.000 0.228 151 P C 0.112 177.421 177.300 0.015 0.000 1.151 151 P CA 0.871 64.002 63.100 0.051 0.000 0.770 151 P CB 0.388 32.113 31.700 0.041 0.000 0.786 152 N N -0.564 118.121 118.700 -0.025 0.000 2.398 152 N HA 0.109 4.845 4.740 -0.006 0.000 0.188 152 N C 1.559 177.001 175.510 -0.115 0.000 1.122 152 N CA 0.274 53.292 53.050 -0.052 0.000 0.866 152 N CB 0.196 38.654 38.487 -0.049 0.000 0.970 152 N HN 0.295 nan 8.380 nan 0.000 0.462 153 L N -0.756 120.355 121.223 -0.186 0.000 2.316 153 L HA 0.131 4.468 4.340 -0.006 0.000 0.207 153 L C -0.195 176.367 176.870 -0.513 0.000 1.070 153 L CA 0.592 55.179 54.840 -0.422 0.000 0.820 153 L CB 0.114 41.784 42.059 -0.647 0.000 0.992 153 L HN -0.015 nan 8.230 nan 0.000 0.466 154 Y N -0.151 120.148 120.300 -0.001 0.000 2.429 154 Y HA 0.370 4.918 4.550 -0.004 0.000 0.342 154 Y C 0.288 176.191 175.900 0.006 0.000 1.004 154 Y CA -1.325 56.779 58.100 0.007 0.000 1.075 154 Y CB 1.206 39.678 38.460 0.019 0.000 1.214 154 Y HN -0.088 nan 8.280 nan 0.000 0.455 155 E N 0.000 120.311 120.200 0.185 0.000 2.725 155 E HA 0.000 4.346 4.350 -0.006 0.000 0.291 155 E CA 0.000 56.460 56.400 0.100 0.000 0.976 155 E CB 0.000 29.744 29.700 0.073 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440