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_A 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 0.000 176.063 176.094 -0.051 0.000 1.182 6 V CA 0.000 62.279 62.300 -0.036 0.000 1.235 6 V CB 0.000 31.802 31.823 -0.035 0.000 1.184 7 N N 1.813 120.435 118.700 -0.131 0.000 2.461 7 N HA 0.115 4.856 4.740 0.002 0.000 0.188 7 N C 0.766 176.224 175.510 -0.086 0.000 1.134 7 N CA -0.105 52.830 53.050 -0.192 0.000 0.878 7 N CB 0.144 38.255 38.487 -0.627 0.000 0.972 7 N HN 0.343 nan 8.380 nan 0.000 0.456 8 K N 1.524 121.891 120.400 -0.055 0.000 2.500 8 K HA 0.111 4.432 4.320 0.002 0.000 0.206 8 K C -0.266 176.331 176.600 -0.005 0.000 1.034 8 K CA -0.012 56.261 56.287 -0.023 0.000 1.179 8 K CB -0.082 32.401 32.500 -0.027 0.000 0.884 8 K HN 0.382 nan 8.250 nan 0.000 0.493 9 E N 1.026 121.228 120.200 0.003 0.000 2.354 9 E HA 0.111 4.462 4.350 0.002 0.000 0.269 9 E C -0.715 175.880 176.600 -0.009 0.000 1.036 9 E CA -0.169 56.231 56.400 0.000 0.000 0.876 9 E CB 0.706 30.408 29.700 0.003 0.000 1.009 9 E HN 0.048 nan 8.360 nan 0.000 0.416 10 R N 1.890 122.382 120.500 -0.013 0.000 2.795 10 R HA 0.449 4.790 4.340 0.002 0.000 0.275 10 R C -0.840 175.453 176.300 -0.012 0.000 0.981 10 R CA -0.805 55.283 56.100 -0.020 0.000 0.917 10 R CB 2.324 32.617 30.300 -0.012 0.000 1.202 10 R HN 0.454 nan 8.270 nan 0.000 0.469 11 T N 0.666 115.207 114.554 -0.021 0.000 2.883 11 T HA 0.536 4.887 4.350 0.002 0.000 0.296 11 T C -1.805 172.942 174.700 0.078 0.000 1.117 11 T CA -0.564 61.545 62.100 0.014 0.000 1.006 11 T CB 1.093 69.916 68.868 -0.074 0.000 1.191 11 T HN 0.363 nan 8.240 nan 0.000 0.508 12 F N 3.950 123.892 119.950 -0.012 0.000 2.411 12 F HA 0.742 5.267 4.527 -0.004 0.000 0.352 12 F C -1.428 174.367 175.800 -0.008 0.000 1.123 12 F CA -0.954 57.048 58.000 0.003 0.000 1.044 12 F CB 0.516 39.555 39.000 0.064 0.000 1.135 12 F HN 0.397 nan 8.300 nan 0.000 0.461 13 L N 5.708 126.445 121.223 -0.811 0.000 2.333 13 L HA 0.931 5.272 4.340 0.002 0.000 0.269 13 L C -0.781 175.518 176.870 -0.952 0.000 1.010 13 L CA -1.251 53.191 54.840 -0.663 0.000 0.818 13 L CB 1.959 43.767 42.059 -0.418 0.000 1.306 13 L HN 0.736 nan 8.230 nan 0.000 0.430 14 A N 1.690 124.173 122.820 -0.561 0.000 2.456 14 A HA 0.644 4.966 4.320 0.002 0.000 0.288 14 A C -1.077 176.411 177.584 -0.160 0.000 1.042 14 A CA -0.448 51.310 52.037 -0.465 0.000 0.738 14 A CB 1.496 20.134 19.000 -0.603 0.000 1.266 14 A HN 0.330 nan 8.150 nan 0.000 0.407 15 V N 3.980 123.830 119.914 -0.107 0.000 2.427 15 V HA 0.182 4.303 4.120 0.002 0.000 0.268 15 V C 0.562 176.647 176.094 -0.014 0.000 1.046 15 V CA -0.171 62.115 62.300 -0.022 0.000 0.970 15 V CB 0.635 32.452 31.823 -0.010 0.000 1.001 15 V HN 0.866 nan 8.190 nan 0.000 0.476 16 K N 5.416 125.837 120.400 0.035 0.000 2.120 16 K HA 0.259 4.580 4.320 0.002 0.000 0.245 16 K C -1.555 175.039 176.600 -0.010 0.000 1.024 16 K CA -1.495 54.811 56.287 0.031 0.000 0.906 16 K CB 0.387 32.966 32.500 0.133 0.000 1.051 16 K HN 0.233 nan 8.250 nan 0.000 0.491 17 P HA -0.285 nan 4.420 nan 0.000 0.218 17 P C 0.639 177.944 177.300 0.007 0.000 1.154 17 P CA 1.742 64.741 63.100 -0.168 0.000 0.872 17 P CB 0.049 31.428 31.700 -0.534 0.000 0.790 18 D N -1.481 119.020 120.400 0.167 0.000 2.144 18 D HA -0.084 4.557 4.640 0.002 0.000 0.200 18 D C 2.212 178.573 176.300 0.102 0.000 0.978 18 D CA 1.713 55.842 54.000 0.215 0.000 0.833 18 D CB -1.522 39.465 40.800 0.311 0.000 0.961 18 D HN 0.178 nan 8.370 nan 0.000 0.470 19 G N 0.874 109.722 108.800 0.080 0.000 2.402 19 G HA2 -0.137 3.824 3.960 0.002 0.000 0.216 19 G HA3 -0.137 3.824 3.960 0.002 0.000 0.216 19 G C 1.909 176.806 174.900 -0.005 0.000 1.162 19 G CA 0.896 46.013 45.100 0.028 0.000 0.777 19 G HN 0.277 nan 8.290 nan 0.000 0.539 20 V N 1.561 121.476 119.914 0.002 0.000 2.270 20 V HA -0.100 4.021 4.120 0.002 0.000 0.245 20 V C 3.315 179.405 176.094 -0.008 0.000 1.043 20 V CA 2.002 64.296 62.300 -0.010 0.000 1.014 20 V CB -0.788 31.026 31.823 -0.015 0.000 0.645 20 V HN 0.441 nan 8.190 nan 0.000 0.447 21 A N -0.335 122.489 122.820 0.007 0.000 2.070 21 A HA -0.178 4.143 4.320 0.002 0.000 0.220 21 A C 2.193 179.781 177.584 0.006 0.000 1.159 21 A CA 1.390 53.435 52.037 0.013 0.000 0.656 21 A CB -0.437 18.586 19.000 0.039 0.000 0.800 21 A HN 0.555 nan 8.150 nan 0.000 0.453 22 R N -1.298 119.200 120.500 -0.004 0.000 2.359 22 R HA 0.240 4.581 4.340 0.002 0.000 0.231 22 R C 0.992 177.255 176.300 -0.062 0.000 0.913 22 R CA 0.423 56.508 56.100 -0.025 0.000 1.075 22 R CB -0.016 30.270 30.300 -0.024 0.000 1.087 22 R HN 0.593 nan 8.270 nan 0.000 0.515 23 G N 1.411 110.179 108.800 -0.054 0.000 2.246 23 G HA2 -0.253 3.708 3.960 0.002 0.000 0.273 23 G HA3 -0.253 3.708 3.960 0.002 0.000 0.273 23 G C 0.412 175.245 174.900 -0.112 0.000 1.055 23 G CA -0.042 45.019 45.100 -0.066 0.000 0.851 23 G HN 0.336 nan 8.290 nan 0.000 0.500 24 L N -0.536 120.610 121.223 -0.130 0.000 2.640 24 L HA 0.121 4.462 4.340 0.002 0.000 0.230 24 L C 2.637 179.448 176.870 -0.100 0.000 1.123 24 L CA 0.050 54.773 54.840 -0.195 0.000 0.900 24 L CB 0.108 42.009 42.059 -0.264 0.000 1.146 24 L HN 0.230 nan 8.230 nan 0.000 0.484 25 V N 0.813 120.698 119.914 -0.048 0.000 2.252 25 V HA -0.276 3.845 4.120 0.002 0.000 0.249 25 V C 2.627 178.731 176.094 0.017 0.000 1.056 25 V CA 2.416 64.712 62.300 -0.005 0.000 1.022 25 V CB -1.155 30.669 31.823 0.001 0.000 0.641 25 V HN 0.587 nan 8.190 nan 0.000 0.445 26 G N -0.559 108.243 108.800 0.003 0.000 2.422 26 G HA2 -0.316 3.645 3.960 0.002 0.000 0.218 26 G HA3 -0.316 3.645 3.960 0.002 0.000 0.218 26 G C 1.494 176.409 174.900 0.025 0.000 1.146 26 G CA 1.072 46.185 45.100 0.021 0.000 0.769 26 G HN 0.576 nan 8.290 nan 0.000 0.547 27 E N 0.652 120.845 120.200 -0.013 0.000 2.077 27 E HA -0.097 4.254 4.350 0.002 0.000 0.193 27 E C 2.373 178.995 176.600 0.036 0.000 0.989 27 E CA 0.990 57.384 56.400 -0.009 0.000 0.800 27 E CB -0.365 29.272 29.700 -0.104 0.000 0.746 27 E HN 0.517 nan 8.360 nan 0.000 0.452 28 I N 0.125 120.725 120.570 0.050 0.000 2.202 28 I HA -0.216 3.955 4.170 0.002 0.000 0.242 28 I C 2.301 178.537 176.117 0.199 0.000 1.091 28 I CA 1.008 62.380 61.300 0.120 0.000 1.368 28 I CB -0.254 37.828 38.000 0.138 0.000 1.058 28 I HN 0.156 nan 8.210 nan 0.000 0.410 29 I N 0.884 121.580 120.570 0.209 0.000 2.286 29 I HA -0.275 3.897 4.170 0.002 0.000 0.248 29 I C 2.768 179.025 176.117 0.234 0.000 1.115 29 I CA 1.254 62.741 61.300 0.311 0.000 1.392 29 I CB -0.500 37.656 38.000 0.260 0.000 1.065 29 I HN 0.180 nan 8.210 nan 0.000 0.418 30 A N 0.871 123.764 122.820 0.121 0.000 1.933 30 A HA -0.196 4.125 4.320 0.002 0.000 0.218 30 A C 2.390 179.973 177.584 -0.002 0.000 1.175 30 A CA 1.413 53.489 52.037 0.066 0.000 0.628 30 A CB -0.521 18.502 19.000 0.038 0.000 0.814 30 A HN 0.308 nan 8.150 nan 0.000 0.444 31 R N -1.908 118.550 120.500 -0.071 0.000 2.096 31 R HA -0.151 4.190 4.340 0.002 0.000 0.235 31 R C 1.921 177.997 176.300 -0.373 0.000 1.127 31 R CA 1.842 57.800 56.100 -0.236 0.000 0.968 31 R CB -0.435 29.665 30.300 -0.333 0.000 0.861 31 R HN 0.671 nan 8.270 nan 0.000 0.440 32 Y N 0.717 120.928 120.300 -0.148 0.000 2.263 32 Y HA -0.099 4.450 4.550 -0.000 0.000 0.292 32 Y C 2.098 177.905 175.900 -0.156 0.000 1.130 32 Y CA 1.106 59.027 58.100 -0.297 0.000 1.179 32 Y CB -0.064 37.794 38.460 -1.002 0.000 0.998 32 Y HN 0.105 nan 8.280 nan 0.000 0.532 33 E N 0.147 120.417 120.200 0.117 0.000 2.106 33 E HA -0.176 4.175 4.350 0.002 0.000 0.192 33 E C 1.938 178.547 176.600 0.014 0.000 0.984 33 E CA 1.016 57.509 56.400 0.155 0.000 0.806 33 E CB -0.140 29.668 29.700 0.180 0.000 0.750 33 E HN 0.451 nan 8.360 nan 0.000 0.458 34 K N 0.947 121.321 120.400 -0.043 0.000 2.097 34 K HA -0.172 4.149 4.320 0.002 0.000 0.206 34 K C 2.134 178.643 176.600 -0.151 0.000 1.049 34 K CA 1.090 57.326 56.287 -0.085 0.000 0.933 34 K CB -0.035 32.409 32.500 -0.094 0.000 0.717 34 K HN -0.148 nan 8.250 nan 0.000 0.442 35 K N -0.219 120.049 120.400 -0.219 0.000 2.097 35 K HA -0.115 4.206 4.320 0.002 0.000 0.206 35 K C 1.035 177.341 176.600 -0.490 0.000 1.049 35 K CA 1.772 57.837 56.287 -0.370 0.000 0.933 35 K CB 0.046 32.276 32.500 -0.451 0.000 0.717 35 K HN 0.317 nan 8.250 nan 0.000 0.442 36 G N -1.919 106.660 108.800 -0.368 0.000 2.205 36 G HA2 -0.140 3.822 3.960 0.002 0.000 0.180 36 G HA3 -0.140 3.822 3.960 0.002 0.000 0.180 36 G C -0.255 174.560 174.900 -0.143 0.000 1.004 36 G CA -0.221 44.702 45.100 -0.295 0.000 0.670 36 G HN 0.099 nan 8.290 nan 0.000 0.496 37 F N 0.842 120.866 119.950 0.122 0.000 2.382 37 F HA 0.625 5.152 4.527 0.000 0.000 0.331 37 F C 0.892 176.933 175.800 0.402 0.000 1.121 37 F CA -1.154 56.994 58.000 0.246 0.000 1.183 37 F CB 1.431 40.543 39.000 0.188 0.000 1.207 37 F HN -0.032 nan 8.300 nan 0.000 0.555 38 V N 3.799 124.051 119.914 0.563 0.000 2.427 38 V HA 0.242 4.363 4.120 0.002 0.000 0.286 38 V C -0.344 175.783 176.094 0.055 0.000 1.034 38 V CA -0.924 61.556 62.300 0.300 0.000 0.893 38 V CB 1.536 33.463 31.823 0.174 0.000 0.982 38 V HN 0.492 nan 8.190 nan 0.000 0.452 39 L N 5.577 126.658 121.223 -0.237 0.000 2.433 39 L HA 0.255 4.596 4.340 0.002 0.000 0.284 39 L C 0.762 177.408 176.870 -0.373 0.000 1.120 39 L CA 0.762 55.181 54.840 -0.702 0.000 0.879 39 L CB 0.940 42.661 42.059 -0.564 0.000 1.232 39 L HN 0.524 nan 8.230 nan 0.000 0.454 40 V N 4.136 123.827 119.914 -0.371 0.000 3.506 40 V HA 0.428 4.549 4.120 0.002 0.000 0.263 40 V C 1.004 176.911 176.094 -0.310 0.000 1.203 40 V CA 0.700 62.848 62.300 -0.252 0.000 1.133 40 V CB -0.315 31.398 31.823 -0.184 0.000 0.802 40 V HN 0.874 nan 8.190 nan 0.000 0.459 41 G N 0.116 108.662 108.800 -0.424 0.000 2.732 41 G HA2 0.590 4.551 3.960 0.002 0.000 0.296 41 G HA3 0.590 4.551 3.960 0.002 0.000 0.296 41 G C -2.264 172.445 174.900 -0.319 0.000 1.448 41 G CA -0.400 44.412 45.100 -0.479 0.000 0.911 41 G HN 0.034 nan 8.290 nan 0.000 0.528 42 L N 0.957 122.174 121.223 -0.010 0.000 2.611 42 L HA 0.900 5.241 4.340 0.002 0.000 0.260 42 L C -1.080 175.917 176.870 0.212 0.000 0.924 42 L CA -0.762 54.137 54.840 0.099 0.000 0.901 42 L CB 1.939 43.984 42.059 -0.022 0.000 1.369 42 L HN 1.013 nan 8.230 nan 0.000 0.415 43 K N 3.036 123.565 120.400 0.214 0.000 2.639 43 K HA 0.471 4.792 4.320 0.002 0.000 0.279 43 K C -2.022 174.626 176.600 0.079 0.000 0.976 43 K CA -0.909 55.458 56.287 0.133 0.000 0.861 43 K CB 1.441 34.023 32.500 0.137 0.000 1.436 43 K HN 0.659 nan 8.250 nan 0.000 0.400 44 Q N 2.372 122.200 119.800 0.046 0.000 2.312 44 Q HA 0.691 5.032 4.340 0.002 0.000 0.263 44 Q C -1.355 174.658 176.000 0.023 0.000 0.995 44 Q CA -0.947 54.874 55.803 0.030 0.000 0.853 44 Q CB 1.386 30.135 28.738 0.018 0.000 1.300 44 Q HN 0.669 nan 8.270 nan 0.000 0.448 45 L N -0.379 120.861 121.223 0.029 0.000 2.720 45 L HA 0.698 5.039 4.340 0.002 0.000 0.261 45 L C -1.619 175.260 176.870 0.014 0.000 1.046 45 L CA -1.127 53.722 54.840 0.015 0.000 0.886 45 L CB 1.641 43.708 42.059 0.014 0.000 1.493 45 L HN 0.275 nan 8.230 nan 0.000 0.407 46 V N 1.617 121.522 119.914 -0.015 0.000 2.311 46 V HA 0.455 4.576 4.120 0.002 0.000 0.275 46 V C -2.040 174.024 176.094 -0.049 0.000 1.022 46 V CA -1.374 60.908 62.300 -0.029 0.000 0.830 46 V CB 0.920 32.719 31.823 -0.040 0.000 1.012 46 V HN 0.690 nan 8.190 nan 0.000 0.452 47 P HA 0.058 nan 4.420 nan 0.000 0.265 47 P C 0.061 177.277 177.300 -0.140 0.000 1.187 47 P CA 0.438 63.462 63.100 -0.126 0.000 0.766 47 P CB 0.399 32.054 31.700 -0.075 0.000 0.820 48 T N 1.356 115.794 114.554 -0.193 0.000 2.922 48 T HA 0.118 4.469 4.350 0.002 0.000 0.285 48 T C 1.331 175.943 174.700 -0.146 0.000 1.005 48 T CA -0.658 61.353 62.100 -0.148 0.000 1.061 48 T CB 0.451 69.228 68.868 -0.150 0.000 1.007 48 T HN 0.356 nan 8.240 nan 0.000 0.502 49 K N 1.518 121.858 120.400 -0.101 0.000 2.059 49 K HA -0.195 4.126 4.320 0.002 0.000 0.212 49 K C 1.615 178.162 176.600 -0.088 0.000 1.050 49 K CA 2.525 58.763 56.287 -0.082 0.000 0.927 49 K CB -0.161 32.306 32.500 -0.054 0.000 0.714 49 K HN 0.781 nan 8.250 nan 0.000 0.447 50 D N 0.708 121.049 120.400 -0.097 0.000 2.144 50 D HA -0.200 4.442 4.640 0.002 0.000 0.200 50 D C 2.139 178.350 176.300 -0.148 0.000 0.978 50 D CA 0.772 54.717 54.000 -0.093 0.000 0.833 50 D CB -0.381 40.366 40.800 -0.089 0.000 0.961 50 D HN 0.220 nan 8.370 nan 0.000 0.470 51 L N 1.481 122.554 121.223 -0.250 0.000 2.027 51 L HA 0.004 4.345 4.340 0.002 0.000 0.206 51 L C 2.507 179.175 176.870 -0.336 0.000 1.074 51 L CA 1.871 56.456 54.840 -0.425 0.000 0.745 51 L CB -0.993 40.654 42.059 -0.687 0.000 0.898 51 L HN 0.078 nan 8.230 nan 0.000 0.433 52 A N -0.628 122.055 122.820 -0.228 0.000 1.883 52 A HA -0.238 4.083 4.320 0.002 0.000 0.217 52 A C 2.146 179.742 177.584 0.020 0.000 1.186 52 A CA 1.939 53.916 52.037 -0.101 0.000 0.624 52 A CB -0.696 18.268 19.000 -0.060 0.000 0.822 52 A HN 0.621 nan 8.150 nan 0.000 0.444 53 E N 0.084 120.307 120.200 0.038 0.000 2.031 53 E HA -0.146 4.205 4.350 0.002 0.000 0.193 53 E C 2.414 179.161 176.600 0.244 0.000 0.994 53 E CA 1.487 58.022 56.400 0.225 0.000 0.800 53 E CB -0.291 29.518 29.700 0.182 0.000 0.752 53 E HN 0.635 nan 8.360 nan 0.000 0.447 54 S N 0.681 116.430 115.700 0.083 0.000 2.359 54 S HA -0.270 4.201 4.470 0.002 0.000 0.222 54 S C 1.882 176.528 174.600 0.075 0.000 1.038 54 S CA 1.789 60.016 58.200 0.044 0.000 1.051 54 S CB -0.697 62.477 63.200 -0.044 0.000 0.944 54 S HN 0.370 nan 8.310 nan 0.000 0.433 55 H N 0.533 119.565 119.070 -0.064 0.000 2.325 55 H HA -0.170 4.393 4.556 0.012 0.000 0.293 55 H C 0.471 175.816 175.328 0.028 0.000 1.106 55 H CA 1.887 57.885 56.048 -0.084 0.000 1.247 55 H CB -0.268 29.361 29.762 -0.222 0.000 1.359 55 H HN 0.411 nan 8.280 nan 0.000 0.488 56 Y N -0.074 120.364 120.300 0.229 0.000 2.801 56 Y HA 0.465 5.016 4.550 0.002 0.000 0.318 56 Y C 1.652 177.725 175.900 0.288 0.000 1.073 56 Y CA -0.241 58.066 58.100 0.345 0.000 1.360 56 Y CB -0.673 38.167 38.460 0.633 0.000 1.220 56 Y HN 0.375 nan 8.280 nan 0.000 0.536 57 A N 0.729 123.665 122.820 0.193 0.000 1.869 57 A HA -0.309 4.013 4.320 0.002 0.000 0.218 57 A C 2.194 179.660 177.584 -0.196 0.000 1.203 57 A CA 2.304 54.332 52.037 -0.015 0.000 0.638 57 A CB -0.544 18.441 19.000 -0.024 0.000 0.831 57 A HN 0.649 nan 8.150 nan 0.000 0.450 58 E N -1.168 118.897 120.200 -0.224 0.000 2.333 58 E HA -0.260 4.091 4.350 0.002 0.000 0.200 58 E C 1.208 177.512 176.600 -0.495 0.000 1.010 58 E CA 1.513 57.694 56.400 -0.364 0.000 0.841 58 E CB -0.541 28.926 29.700 -0.388 0.000 0.757 58 E HN 0.819 nan 8.360 nan 0.000 0.508 59 H N 0.213 119.211 119.070 -0.120 0.000 2.575 59 H HA 0.146 4.703 4.556 0.001 0.000 0.267 59 H C 1.687 176.659 175.328 -0.594 0.000 0.966 59 H CA 0.826 56.755 56.048 -0.197 0.000 1.165 59 H CB 0.354 30.188 29.762 0.121 0.000 1.433 59 H HN 0.140 nan 8.280 nan 0.000 0.544 60 K N 2.157 121.950 120.400 -1.012 0.000 2.071 60 K HA -0.259 4.062 4.320 0.002 0.000 0.217 60 K C 1.627 177.860 176.600 -0.611 0.000 1.054 60 K CA 2.015 57.458 56.287 -1.407 0.000 0.937 60 K CB 0.038 32.055 32.500 -0.805 0.000 0.719 60 K HN 0.060 nan 8.250 nan 0.000 0.454 61 E N -0.256 119.720 120.200 -0.374 0.000 2.502 61 E HA 0.071 4.422 4.350 0.002 0.000 0.194 61 E C -0.302 176.178 176.600 -0.201 0.000 1.062 61 E CA 0.111 56.380 56.400 -0.217 0.000 0.867 61 E CB 0.229 29.834 29.700 -0.160 0.000 0.888 61 E HN 0.247 nan 8.360 nan 0.000 0.510 62 R N 0.157 120.478 120.500 -0.298 0.000 2.441 62 R HA 0.128 4.469 4.340 0.002 0.000 0.284 62 R C -1.723 174.348 176.300 -0.383 0.000 1.070 62 R CA -1.473 54.381 56.100 -0.410 0.000 1.047 62 R CB 0.203 30.044 30.300 -0.766 0.000 1.016 62 R HN -0.080 nan 8.270 nan 0.000 0.477 63 P HA -0.193 nan 4.420 nan 0.000 0.218 63 P C 0.358 177.662 177.300 0.008 0.000 1.146 63 P CA 1.311 64.373 63.100 -0.064 0.000 0.813 63 P CB 0.083 31.800 31.700 0.029 0.000 0.778 64 F N -4.913 115.097 119.950 0.100 0.000 2.727 64 F HA 0.326 4.853 4.527 0.001 0.000 0.302 64 F C 1.610 177.502 175.800 0.153 0.000 1.097 64 F CA -0.707 57.346 58.000 0.088 0.000 1.330 64 F CB -1.381 37.638 39.000 0.030 0.000 1.084 64 F HN -0.242 nan 8.300 nan 0.000 0.578 65 F N 2.462 122.345 119.950 -0.112 0.000 2.250 65 F HA 0.055 4.585 4.527 0.005 0.000 0.301 65 F C 2.243 178.118 175.800 0.124 0.000 1.077 65 F CA 1.151 59.177 58.000 0.044 0.000 1.348 65 F CB -0.754 38.231 39.000 -0.024 0.000 1.040 65 F HN 0.131 nan 8.300 nan 0.000 0.509 66 G N -0.422 108.463 108.800 0.142 0.000 2.459 66 G HA2 -0.238 3.723 3.960 0.002 0.000 0.217 66 G HA3 -0.238 3.723 3.960 0.002 0.000 0.217 66 G C 1.936 176.854 174.900 0.030 0.000 1.183 66 G CA 0.724 45.855 45.100 0.051 0.000 0.776 66 G HN 0.561 nan 8.290 nan 0.000 0.552 67 G N -0.022 108.835 108.800 0.095 0.000 2.511 67 G HA2 0.042 4.003 3.960 0.002 0.000 0.217 67 G HA3 0.042 4.003 3.960 0.002 0.000 0.217 67 G C 1.711 176.698 174.900 0.145 0.000 1.133 67 G CA 0.249 45.411 45.100 0.103 0.000 0.792 67 G HN 0.387 nan 8.290 nan 0.000 0.539 68 L N 0.270 121.583 121.223 0.150 0.000 1.994 68 L HA -0.088 4.253 4.340 0.002 0.000 0.208 68 L C 2.972 179.958 176.870 0.193 0.000 1.071 68 L CA 0.986 55.945 54.840 0.198 0.000 0.745 68 L CB -0.246 41.935 42.059 0.204 0.000 0.892 68 L HN 0.122 nan 8.230 nan 0.000 0.431 69 V N -1.149 118.746 119.914 -0.032 0.000 2.307 69 V HA -0.262 3.859 4.120 0.002 0.000 0.245 69 V C 2.524 178.626 176.094 0.012 0.000 1.045 69 V CA 1.956 64.213 62.300 -0.072 0.000 1.024 69 V CB -0.367 31.264 31.823 -0.320 0.000 0.651 69 V HN 0.381 nan 8.190 nan 0.000 0.449 70 S N -0.556 115.160 115.700 0.027 0.000 2.419 70 S HA -0.174 4.297 4.470 0.002 0.000 0.235 70 S C 1.700 176.389 174.600 0.149 0.000 1.019 70 S CA 1.706 59.947 58.200 0.068 0.000 0.982 70 S CB -0.372 62.872 63.200 0.073 0.000 0.789 70 S HN 0.581 nan 8.310 nan 0.000 0.490 71 F N 1.478 121.450 119.950 0.035 0.000 2.220 71 F HA 0.217 4.757 4.527 0.021 0.000 0.290 71 F C 1.871 177.715 175.800 0.073 0.000 1.080 71 F CA 0.341 58.372 58.000 0.052 0.000 1.318 71 F CB -0.411 38.624 39.000 0.059 0.000 1.063 71 F HN 0.060 nan 8.300 nan 0.000 0.498 72 I N 0.752 121.325 120.570 0.005 0.000 2.423 72 I HA -0.248 3.923 4.170 0.002 0.000 0.254 72 I C 2.001 178.052 176.117 -0.110 0.000 1.151 72 I CA 2.144 63.410 61.300 -0.056 0.000 1.421 72 I CB -1.193 36.906 38.000 0.165 0.000 1.079 72 I HN 0.348 nan 8.210 nan 0.000 0.431 73 T N -3.488 111.016 114.554 -0.083 0.000 3.086 73 T HA 0.029 4.380 4.350 0.002 0.000 0.250 73 T C 1.695 176.340 174.700 -0.092 0.000 1.074 73 T CA 0.554 62.607 62.100 -0.078 0.000 0.988 73 T CB -0.258 68.577 68.868 -0.055 0.000 0.988 73 T HN 0.355 nan 8.240 nan 0.000 0.530 74 S N 0.251 115.865 115.700 -0.144 0.000 2.522 74 S HA 0.465 4.936 4.470 0.002 0.000 0.227 74 S C 1.065 175.594 174.600 -0.119 0.000 0.986 74 S CA 0.150 58.287 58.200 -0.105 0.000 0.929 74 S CB -0.259 62.903 63.200 -0.063 0.000 0.769 74 S HN 0.899 nan 8.310 nan 0.000 0.529 75 G N 0.854 109.554 108.800 -0.166 0.000 2.548 75 G HA2 0.540 4.501 3.960 0.002 0.000 0.301 75 G HA3 0.540 4.501 3.960 0.002 0.000 0.301 75 G C -3.504 171.336 174.900 -0.100 0.000 1.349 75 G CA -1.194 43.836 45.100 -0.116 0.000 0.792 75 G HN 0.064 nan 8.290 nan 0.000 0.481 76 P HA 0.407 nan 4.420 nan 0.000 0.271 76 P C -0.681 176.596 177.300 -0.039 0.000 1.218 76 P CA -0.052 63.026 63.100 -0.037 0.000 0.780 76 P CB 1.765 33.450 31.700 -0.024 0.000 0.901 77 V N 3.180 123.090 119.914 -0.007 0.000 2.789 77 V HA 0.214 4.335 4.120 0.002 0.000 0.311 77 V C 0.073 176.166 176.094 -0.001 0.000 1.073 77 V CA -0.799 61.498 62.300 -0.006 0.000 0.921 77 V CB 2.568 34.417 31.823 0.043 0.000 1.009 77 V HN 0.233 nan 8.190 nan 0.000 0.426 78 V N 4.276 124.173 119.914 -0.029 0.000 2.294 78 V HA 0.634 4.755 4.120 0.002 0.000 0.272 78 V C 0.553 176.604 176.094 -0.072 0.000 1.027 78 V CA -0.406 61.882 62.300 -0.019 0.000 0.823 78 V CB 1.147 32.965 31.823 -0.008 0.000 1.030 78 V HN 0.972 nan 8.190 nan 0.000 0.457 79 A N 7.663 130.460 122.820 -0.039 0.000 2.327 79 A HA 0.981 5.302 4.320 0.002 0.000 0.283 79 A C -0.187 177.491 177.584 0.156 0.000 1.127 79 A CA -0.376 51.616 52.037 -0.076 0.000 0.810 79 A CB 0.703 19.725 19.000 0.038 0.000 1.066 79 A HN 0.939 nan 8.150 nan 0.000 0.492 80 M N 0.757 120.357 119.600 0.001 0.000 2.534 80 M HA 0.631 5.112 4.480 0.002 0.000 0.280 80 M C -1.862 174.322 176.300 -0.193 0.000 1.217 80 M CA -0.773 54.499 55.300 -0.046 0.000 0.893 80 M CB 1.840 34.372 32.600 -0.113 0.000 1.730 80 M HN 0.208 nan 8.290 nan 0.000 0.483 81 V N 1.982 121.678 119.914 -0.362 0.000 2.531 81 V HA 0.640 4.761 4.120 0.002 0.000 0.301 81 V C -1.434 174.449 176.094 -0.352 0.000 1.034 81 V CA -0.276 61.852 62.300 -0.286 0.000 0.865 81 V CB 1.981 33.570 31.823 -0.390 0.000 0.995 81 V HN 0.727 nan 8.190 nan 0.000 0.424 82 F N 2.521 122.346 119.950 -0.207 0.000 2.508 82 F HA 0.596 5.121 4.527 -0.003 0.000 0.325 82 F C 0.261 175.980 175.800 -0.136 0.000 1.090 82 F CA -0.446 57.459 58.000 -0.158 0.000 0.945 82 F CB 1.965 40.833 39.000 -0.220 0.000 1.156 82 F HN 0.499 nan 8.300 nan 0.000 0.463 83 E N 1.601 121.899 120.200 0.162 0.000 2.238 83 E HA 0.748 5.099 4.350 0.002 0.000 0.267 83 E C -0.653 176.096 176.600 0.249 0.000 0.887 83 E CA -0.686 55.781 56.400 0.112 0.000 0.769 83 E CB 2.053 31.794 29.700 0.068 0.000 1.187 83 E HN 0.849 nan 8.360 nan 0.000 0.416 84 G N 2.696 111.620 108.800 0.207 0.000 2.321 84 G HA2 0.039 4.001 3.960 0.002 0.000 0.298 84 G HA3 0.039 4.001 3.960 0.002 0.000 0.298 84 G C -1.495 173.585 174.900 0.300 0.000 1.385 84 G CA -1.001 44.360 45.100 0.434 0.000 0.856 84 G HN 0.448 nan 8.290 nan 0.000 0.584 85 K N 0.324 120.976 120.400 0.419 0.000 2.416 85 K HA 0.411 4.732 4.320 0.002 0.000 0.283 85 K C 1.268 178.032 176.600 0.274 0.000 1.037 85 K CA 1.023 57.475 56.287 0.276 0.000 0.995 85 K CB 0.156 32.849 32.500 0.321 0.000 0.938 85 K HN 2.024 nan 8.250 nan 0.000 0.475 86 G N 3.090 111.971 108.800 0.135 0.000 2.341 86 G HA2 -0.259 3.702 3.960 0.002 0.000 0.292 86 G HA3 -0.259 3.702 3.960 0.002 0.000 0.292 86 G C 0.598 175.523 174.900 0.042 0.000 1.021 86 G CA 0.483 45.639 45.100 0.094 0.000 0.905 86 G HN 0.563 nan 8.290 nan 0.000 0.508 87 V N -0.600 119.249 119.914 -0.109 0.000 2.515 87 V HA -0.147 3.974 4.120 0.002 0.000 0.250 87 V C 2.697 178.613 176.094 -0.296 0.000 1.058 87 V CA 2.606 64.609 62.300 -0.494 0.000 1.064 87 V CB -0.034 31.351 31.823 -0.729 0.000 0.675 87 V HN 0.443 nan 8.190 nan 0.000 0.461 88 V N 0.650 120.481 119.914 -0.137 0.000 2.343 88 V HA -0.169 3.952 4.120 0.002 0.000 0.247 88 V C 2.766 178.838 176.094 -0.037 0.000 1.051 88 V CA 2.110 64.365 62.300 -0.074 0.000 1.036 88 V CB -1.206 30.604 31.823 -0.022 0.000 0.654 88 V HN 0.631 nan 8.190 nan 0.000 0.451 89 A N -1.216 121.598 122.820 -0.009 0.000 1.975 89 A HA -0.108 4.213 4.320 0.002 0.000 0.215 89 A C 2.479 180.087 177.584 0.040 0.000 1.170 89 A CA 1.626 53.674 52.037 0.020 0.000 0.656 89 A CB -0.487 18.532 19.000 0.032 0.000 0.821 89 A HN 0.419 nan 8.150 nan 0.000 0.449 90 S N -0.349 115.387 115.700 0.061 0.000 2.371 90 S HA 0.018 4.489 4.470 0.002 0.000 0.224 90 S C 2.217 176.900 174.600 0.138 0.000 1.029 90 S CA 1.324 59.608 58.200 0.140 0.000 0.978 90 S CB -0.386 63.009 63.200 0.325 0.000 0.833 90 S HN 0.735 nan 8.310 nan 0.000 0.466 91 A N 2.018 124.878 122.820 0.066 0.000 1.883 91 A HA -0.098 4.223 4.320 0.002 0.000 0.217 91 A C 2.250 179.895 177.584 0.103 0.000 1.186 91 A CA 1.246 53.362 52.037 0.133 0.000 0.624 91 A CB -0.609 18.337 19.000 -0.090 0.000 0.822 91 A HN 0.462 nan 8.150 nan 0.000 0.444 92 R N -1.214 119.306 120.500 0.034 0.000 2.081 92 R HA -0.133 4.208 4.340 0.002 0.000 0.235 92 R C 2.128 178.447 176.300 0.031 0.000 1.131 92 R CA 1.562 57.674 56.100 0.021 0.000 0.960 92 R CB -0.740 29.564 30.300 0.007 0.000 0.856 92 R HN 0.521 nan 8.270 nan 0.000 0.436 93 L N 0.958 122.204 121.223 0.038 0.000 2.079 93 L HA -0.157 4.184 4.340 0.002 0.000 0.210 93 L C 2.137 179.017 176.870 0.016 0.000 1.081 93 L CA 1.717 56.573 54.840 0.027 0.000 0.752 93 L CB -0.262 41.817 42.059 0.034 0.000 0.896 93 L HN 0.143 nan 8.230 nan 0.000 0.433 94 M N -1.552 118.065 119.600 0.029 0.000 2.254 94 M HA -0.119 4.362 4.480 0.002 0.000 0.265 94 M C 2.179 178.479 176.300 -0.001 0.000 1.066 94 M CA 1.512 56.803 55.300 -0.015 0.000 1.123 94 M CB -0.305 32.254 32.600 -0.068 0.000 1.388 94 M HN 0.216 nan 8.290 nan 0.000 0.425 95 I N 0.011 120.610 120.570 0.047 0.000 2.315 95 I HA -0.066 4.105 4.170 0.002 0.000 0.248 95 I C 1.436 177.565 176.117 0.020 0.000 1.117 95 I CA 1.015 62.345 61.300 0.051 0.000 1.404 95 I CB -0.521 37.511 38.000 0.052 0.000 1.071 95 I HN 0.514 nan 8.210 nan 0.000 0.419 96 G N 0.261 109.065 108.800 0.007 0.000 2.416 96 G HA2 -0.099 3.862 3.960 0.002 0.000 0.203 96 G HA3 -0.099 3.862 3.960 0.002 0.000 0.203 96 G C -0.533 174.367 174.900 -0.000 0.000 1.227 96 G CA -0.330 44.767 45.100 -0.005 0.000 1.041 96 G HN 0.419 nan 8.290 nan 0.000 0.546 97 V N -3.092 116.819 119.914 -0.005 0.000 3.103 97 V HA 0.838 4.960 4.120 0.002 0.000 0.318 97 V C 1.620 177.711 176.094 -0.006 0.000 1.114 97 V CA 0.823 63.122 62.300 -0.003 0.000 1.020 97 V CB 0.863 32.684 31.823 -0.005 0.000 1.085 97 V HN 1.474 nan 8.190 nan 0.000 0.446 98 T N 0.827 115.377 114.554 -0.007 0.000 2.653 98 T HA -0.263 4.088 4.350 0.002 0.000 0.267 98 T C 0.923 175.603 174.700 -0.034 0.000 1.037 98 T CA 2.573 64.660 62.100 -0.022 0.000 1.159 98 T CB -0.596 68.255 68.868 -0.028 0.000 0.859 98 T HN 0.865 nan 8.240 nan 0.000 0.449 99 N N 1.838 120.520 118.700 -0.031 0.000 2.439 99 N HA 0.096 4.837 4.740 0.002 0.000 0.249 99 N C -1.860 173.635 175.510 -0.024 0.000 1.003 99 N CA -2.040 50.989 53.050 -0.034 0.000 0.942 99 N CB 1.685 40.152 38.487 -0.033 0.000 1.115 99 N HN 0.049 nan 8.380 nan 0.000 0.505 100 P HA -0.167 nan 4.420 nan 0.000 0.219 100 P C 1.303 178.589 177.300 -0.023 0.000 1.146 100 P CA 0.992 64.083 63.100 -0.015 0.000 0.808 100 P CB 0.351 32.052 31.700 0.001 0.000 0.779 101 L N -0.877 120.332 121.223 -0.024 0.000 2.275 101 L HA -0.061 4.280 4.340 0.002 0.000 0.215 101 L C 2.425 179.280 176.870 -0.026 0.000 1.119 101 L CA 1.251 56.076 54.840 -0.025 0.000 0.790 101 L CB -0.679 41.367 42.059 -0.023 0.000 0.919 101 L HN -0.031 nan 8.230 nan 0.000 0.443 102 A N -1.713 121.092 122.820 -0.025 0.000 2.348 102 A HA 0.172 4.494 4.320 0.002 0.000 0.224 102 A C 1.037 178.606 177.584 -0.025 0.000 1.227 102 A CA -0.113 51.910 52.037 -0.023 0.000 0.885 102 A CB 0.083 19.071 19.000 -0.019 0.000 0.933 102 A HN 0.210 nan 8.150 nan 0.000 0.506 103 S N 0.990 116.673 115.700 -0.029 0.000 2.548 103 S HA 0.531 5.003 4.470 0.002 0.000 0.277 103 S C 0.550 175.123 174.600 -0.046 0.000 1.315 103 S CA -0.113 58.066 58.200 -0.034 0.000 1.050 103 S CB 1.138 64.318 63.200 -0.033 0.000 0.918 103 S HN 0.650 nan 8.310 nan 0.000 0.497 104 A N 4.574 127.367 122.820 -0.045 0.000 2.407 104 A HA 0.463 4.784 4.320 0.002 0.000 0.248 104 A C -2.453 175.086 177.584 -0.075 0.000 1.082 104 A CA -1.285 50.721 52.037 -0.052 0.000 0.785 104 A CB -0.474 18.500 19.000 -0.043 0.000 1.020 104 A HN 0.477 nan 8.150 nan 0.000 0.489 105 P HA 0.339 nan 4.420 nan 0.000 0.268 105 P C 1.045 178.283 177.300 -0.104 0.000 1.205 105 P CA 1.717 64.754 63.100 -0.106 0.000 0.771 105 P CB 0.946 32.594 31.700 -0.087 0.000 0.858 106 G N 1.311 110.029 108.800 -0.136 0.000 2.339 106 G HA2 -0.194 3.767 3.960 0.002 0.000 0.209 106 G HA3 -0.194 3.767 3.960 0.002 0.000 0.209 106 G C 0.315 175.141 174.900 -0.125 0.000 1.015 106 G CA 0.188 45.217 45.100 -0.118 0.000 0.635 106 G HN 0.748 nan 8.290 nan 0.000 0.499 107 S N 0.549 116.177 115.700 -0.120 0.000 2.632 107 S HA 0.719 5.190 4.470 0.002 0.000 0.271 107 S C 1.585 176.112 174.600 -0.121 0.000 1.260 107 S CA -0.150 57.992 58.200 -0.096 0.000 1.010 107 S CB 1.677 64.840 63.200 -0.062 0.000 0.965 107 S HN 0.368 nan 8.310 nan 0.000 0.534 108 I N 0.959 121.503 120.570 -0.043 0.000 2.099 108 I HA -0.201 3.970 4.170 0.002 0.000 0.239 108 I C 2.973 179.112 176.117 0.038 0.000 1.066 108 I CA 1.464 62.797 61.300 0.055 0.000 1.324 108 I CB -0.383 37.702 38.000 0.143 0.000 1.037 108 I HN 0.695 nan 8.210 nan 0.000 0.401 109 R N 0.623 121.143 120.500 0.033 0.000 2.096 109 R HA -0.098 4.243 4.340 0.002 0.000 0.235 109 R C 2.407 178.681 176.300 -0.043 0.000 1.127 109 R CA 1.353 57.470 56.100 0.028 0.000 0.968 109 R CB -0.677 29.637 30.300 0.024 0.000 0.861 109 R HN 0.486 nan 8.270 nan 0.000 0.440 110 G N 0.865 109.612 108.800 -0.088 0.000 2.432 110 G HA2 -0.238 3.723 3.960 0.002 0.000 0.219 110 G HA3 -0.238 3.723 3.960 0.002 0.000 0.219 110 G C 0.788 175.570 174.900 -0.197 0.000 1.135 110 G CA 0.906 45.936 45.100 -0.117 0.000 0.767 110 G HN 0.221 nan 8.290 nan 0.000 0.550 111 D N -0.568 119.609 120.400 -0.371 0.000 2.240 111 D HA 0.100 4.741 4.640 0.002 0.000 0.206 111 D C 1.339 177.210 176.300 -0.716 0.000 0.963 111 D CA 0.451 54.057 54.000 -0.658 0.000 0.863 111 D CB 0.056 40.198 40.800 -1.097 0.000 0.973 111 D HN 0.392 nan 8.370 nan 0.000 0.501 112 F N -0.331 119.616 119.950 -0.005 0.000 2.767 112 F HA 0.377 4.911 4.527 0.012 0.000 0.323 112 F C 1.301 177.103 175.800 0.003 0.000 1.091 112 F CA -0.545 57.456 58.000 0.001 0.000 1.192 112 F CB 0.319 39.324 39.000 0.007 0.000 1.056 112 F HN -0.238 nan 8.300 nan 0.000 0.571 113 G N -0.137 108.735 108.800 0.121 0.000 2.417 113 G HA2 0.525 4.486 3.960 0.002 0.000 0.334 113 G HA3 0.525 4.486 3.960 0.002 0.000 0.334 113 G C -0.064 174.855 174.900 0.032 0.000 1.150 113 G CA -0.226 44.922 45.100 0.081 0.000 0.923 113 G HN -0.078 nan 8.290 nan 0.000 0.485 114 V N 0.211 120.138 119.914 0.022 0.000 3.368 114 V HA 0.204 4.325 4.120 0.002 0.000 0.255 114 V C -0.225 175.860 176.094 -0.015 0.000 1.466 114 V CA 0.481 62.782 62.300 0.001 0.000 1.095 114 V CB 1.105 32.931 31.823 0.005 0.000 0.899 114 V HN 0.625 nan 8.190 nan 0.000 0.440 115 D N -0.942 119.445 120.400 -0.021 0.000 2.457 115 D HA 0.294 4.935 4.640 0.002 0.000 0.240 115 D C 0.601 176.867 176.300 -0.057 0.000 1.041 115 D CA 0.053 54.026 54.000 -0.046 0.000 0.861 115 D CB 2.790 43.553 40.800 -0.062 0.000 1.394 115 D HN -0.129 nan 8.370 nan 0.000 0.473 116 V N 3.076 122.941 119.914 -0.082 0.000 2.667 116 V HA 0.063 4.184 4.120 0.002 0.000 0.252 116 V C 1.670 177.681 176.094 -0.138 0.000 1.065 116 V CA 2.356 64.592 62.300 -0.106 0.000 1.083 116 V CB -0.216 31.525 31.823 -0.136 0.000 0.692 116 V HN 0.675 nan 8.190 nan 0.000 0.468 117 G N -0.110 108.597 108.800 -0.155 0.000 2.623 117 G HA2 -0.024 3.937 3.960 0.002 0.000 0.214 117 G HA3 -0.024 3.937 3.960 0.002 0.000 0.214 117 G C 1.046 175.846 174.900 -0.168 0.000 1.138 117 G CA -0.145 44.844 45.100 -0.186 0.000 0.794 117 G HN 0.431 nan 8.290 nan 0.000 0.535 118 R N 1.295 121.727 120.500 -0.114 0.000 2.983 118 R HA 0.127 4.468 4.340 0.002 0.000 0.300 118 R C -0.243 176.073 176.300 0.026 0.000 1.367 118 R CA -0.367 55.703 56.100 -0.050 0.000 1.564 118 R CB 0.153 30.407 30.300 -0.076 0.000 1.314 118 R HN 0.381 nan 8.270 nan 0.000 0.622 119 N N 1.125 119.856 118.700 0.051 0.000 2.455 119 N HA 0.050 4.791 4.740 0.002 0.000 0.258 119 N C 0.890 176.463 175.510 0.105 0.000 1.158 119 N CA -0.372 52.715 53.050 0.062 0.000 0.893 119 N CB -0.307 38.197 38.487 0.029 0.000 1.173 119 N HN 0.408 nan 8.380 nan 0.000 0.503 120 I N -1.769 118.878 120.570 0.128 0.000 4.279 120 I HA -0.411 3.760 4.170 0.002 0.000 0.086 120 I C 0.509 176.700 176.117 0.123 0.000 0.569 120 I CA 1.843 63.220 61.300 0.129 0.000 1.069 120 I CB -0.823 37.256 38.000 0.131 0.000 0.952 120 I HN 0.434 nan 8.210 nan 0.000 0.183 121 I N -1.320 119.324 120.570 0.123 0.000 2.969 121 I HA 0.496 4.667 4.170 0.002 0.000 0.307 121 I C -0.635 175.565 176.117 0.139 0.000 1.149 121 I CA -0.773 60.592 61.300 0.108 0.000 1.008 121 I CB 2.145 40.196 38.000 0.084 0.000 1.232 121 I HN 0.181 nan 8.210 nan 0.000 0.435 122 H N 3.822 122.922 119.070 0.050 0.000 2.524 122 H HA 0.794 5.349 4.556 -0.001 0.000 0.353 122 H C -0.818 174.526 175.328 0.027 0.000 1.136 122 H CA -0.289 55.828 56.048 0.116 0.000 1.193 122 H CB 2.007 31.913 29.762 0.240 0.000 1.558 122 H HN 0.695 nan 8.280 nan 0.000 0.515 123 G N 2.190 110.533 108.800 -0.762 0.000 2.638 123 G HA2 0.400 4.361 3.960 0.002 0.000 0.302 123 G HA3 0.400 4.361 3.960 0.002 0.000 0.302 123 G C -1.057 173.601 174.900 -0.403 0.000 1.365 123 G CA -0.807 44.045 45.100 -0.413 0.000 0.987 123 G HN 0.683 nan 8.290 nan 0.000 0.495 124 S N 0.030 115.701 115.700 -0.048 0.000 2.573 124 S HA 0.172 4.643 4.470 0.002 0.000 0.277 124 S C 0.917 175.542 174.600 0.042 0.000 1.346 124 S CA 0.235 58.508 58.200 0.122 0.000 1.034 124 S CB 1.192 64.503 63.200 0.186 0.000 0.879 124 S HN 0.799 nan 8.310 nan 0.000 0.528 125 D N -0.657 119.794 120.400 0.084 0.000 2.379 125 D HA 0.109 4.750 4.640 0.002 0.000 0.208 125 D C 0.386 176.718 176.300 0.053 0.000 1.065 125 D CA -0.014 54.022 54.000 0.059 0.000 0.848 125 D CB 0.020 40.867 40.800 0.079 0.000 0.949 125 D HN 0.397 nan 8.370 nan 0.000 0.509 126 S N -1.813 113.924 115.700 0.062 0.000 2.587 126 S HA 0.303 4.774 4.470 0.002 0.000 0.269 126 S C 0.488 175.119 174.600 0.052 0.000 1.154 126 S CA -0.550 57.679 58.200 0.049 0.000 0.824 126 S CB 1.355 64.584 63.200 0.047 0.000 1.118 126 S HN -0.196 nan 8.310 nan 0.000 0.462 127 V N 1.599 121.536 119.914 0.039 0.000 2.594 127 V HA -0.137 3.984 4.120 0.002 0.000 0.253 127 V C 2.401 178.521 176.094 0.044 0.000 1.069 127 V CA 2.395 64.717 62.300 0.037 0.000 1.082 127 V CB -1.248 30.591 31.823 0.026 0.000 0.680 127 V HN 0.913 nan 8.190 nan 0.000 0.469 128 E N 0.186 120.412 120.200 0.043 0.000 2.072 128 E HA -0.134 4.217 4.350 0.002 0.000 0.190 128 E C 2.354 178.988 176.600 0.056 0.000 0.982 128 E CA 1.523 57.948 56.400 0.041 0.000 0.803 128 E CB -0.257 29.463 29.700 0.034 0.000 0.755 128 E HN 0.551 nan 8.360 nan 0.000 0.453 129 S N 1.181 116.925 115.700 0.072 0.000 2.387 129 S HA -0.081 4.391 4.470 0.002 0.000 0.226 129 S C 2.173 176.851 174.600 0.130 0.000 1.026 129 S CA 0.752 59.012 58.200 0.101 0.000 0.972 129 S CB -0.194 63.083 63.200 0.128 0.000 0.814 129 S HN 0.365 nan 8.310 nan 0.000 0.477 130 A N 3.458 126.353 122.820 0.125 0.000 1.851 130 A HA -0.204 4.117 4.320 0.002 0.000 0.216 130 A C 1.968 179.624 177.584 0.120 0.000 1.195 130 A CA 1.775 53.900 52.037 0.146 0.000 0.622 130 A CB -0.903 18.158 19.000 0.101 0.000 0.831 130 A HN 0.455 nan 8.150 nan 0.000 0.444 131 N N -0.552 118.197 118.700 0.081 0.000 2.149 131 N HA -0.186 4.555 4.740 0.002 0.000 0.188 131 N C 1.868 177.415 175.510 0.063 0.000 1.019 131 N CA 1.514 54.603 53.050 0.064 0.000 0.857 131 N CB -0.507 38.007 38.487 0.045 0.000 0.997 131 N HN 0.660 nan 8.380 nan 0.000 0.426 132 R N 1.422 121.960 120.500 0.064 0.000 2.062 132 R HA -0.057 4.284 4.340 0.002 0.000 0.231 132 R C 1.639 177.975 176.300 0.060 0.000 1.136 132 R CA 1.307 57.439 56.100 0.053 0.000 0.948 132 R CB -0.020 30.310 30.300 0.050 0.000 0.845 132 R HN 0.251 nan 8.270 nan 0.000 0.430 133 E N 0.365 120.610 120.200 0.075 0.000 2.106 133 E HA -0.157 4.194 4.350 0.002 0.000 0.192 133 E C 2.079 178.645 176.600 -0.057 0.000 0.984 133 E CA 1.330 57.745 56.400 0.025 0.000 0.806 133 E CB -0.067 29.640 29.700 0.011 0.000 0.750 133 E HN 0.412 nan 8.360 nan 0.000 0.458 134 I N 0.983 121.579 120.570 0.042 0.000 2.226 134 I HA -0.271 3.900 4.170 0.002 0.000 0.245 134 I C 2.426 178.667 176.117 0.205 0.000 1.100 134 I CA 1.010 62.411 61.300 0.170 0.000 1.374 134 I CB -0.250 37.837 38.000 0.144 0.000 1.057 134 I HN 0.101 nan 8.210 nan 0.000 0.413 135 A N 0.155 123.044 122.820 0.114 0.000 2.066 135 A HA -0.080 4.241 4.320 0.002 0.000 0.218 135 A C 2.309 179.920 177.584 0.044 0.000 1.157 135 A CA 0.876 52.963 52.037 0.085 0.000 0.670 135 A CB -0.474 18.555 19.000 0.048 0.000 0.804 135 A HN 0.406 nan 8.150 nan 0.000 0.453 136 L N -2.378 118.862 121.223 0.028 0.000 2.131 136 L HA -0.108 4.233 4.340 0.002 0.000 0.206 136 L C 2.139 178.874 176.870 -0.224 0.000 1.087 136 L CA 1.136 55.916 54.840 -0.100 0.000 0.767 136 L CB -0.128 41.869 42.059 -0.105 0.000 0.917 136 L HN 0.672 nan 8.230 nan 0.000 0.441 137 W N -1.661 119.470 121.300 -0.281 0.000 2.872 137 W HA 0.145 4.793 4.660 -0.019 0.000 0.266 137 W C 0.169 176.369 176.519 -0.532 0.000 1.276 137 W CA -0.468 56.622 57.345 -0.424 0.000 1.471 137 W CB 0.131 29.250 29.460 -0.569 0.000 1.071 137 W HN -0.179 nan 8.180 nan 0.000 0.619 138 F N 1.548 121.582 119.950 0.139 0.000 2.532 138 F HA 0.391 4.916 4.527 -0.002 0.000 0.321 138 F C 0.517 176.341 175.800 0.041 0.000 1.089 138 F CA -1.453 56.603 58.000 0.095 0.000 0.926 138 F CB 1.091 40.152 39.000 0.102 0.000 1.168 138 F HN -0.557 nan 8.300 nan 0.000 0.459 139 K N 3.203 123.728 120.400 0.207 0.000 2.144 139 K HA 0.273 4.594 4.320 0.002 0.000 0.270 139 K C -2.047 174.631 176.600 0.130 0.000 1.005 139 K CA -1.668 54.688 56.287 0.116 0.000 0.932 139 K CB 1.067 33.608 32.500 0.069 0.000 1.021 139 K HN 0.209 nan 8.250 nan 0.000 0.462 140 P HA -0.201 nan 4.420 nan 0.000 0.217 140 P C 0.400 177.731 177.300 0.051 0.000 1.151 140 P CA 1.481 64.616 63.100 0.059 0.000 0.849 140 P CB 0.272 31.995 31.700 0.037 0.000 0.787 141 E N -0.318 119.913 120.200 0.052 0.000 2.268 141 E HA -0.158 4.193 4.350 0.002 0.000 0.195 141 E C 1.394 178.026 176.600 0.054 0.000 0.995 141 E CA 0.894 57.319 56.400 0.042 0.000 0.836 141 E CB -0.667 29.055 29.700 0.036 0.000 0.763 141 E HN 0.481 nan 8.360 nan 0.000 0.491 142 E N 0.196 120.452 120.200 0.094 0.000 2.479 142 E HA 0.110 4.461 4.350 0.002 0.000 0.193 142 E C -0.132 176.502 176.600 0.055 0.000 1.049 142 E CA -0.003 56.472 56.400 0.125 0.000 0.870 142 E CB 0.301 30.166 29.700 0.274 0.000 0.944 142 E HN 0.200 nan 8.360 nan 0.000 0.492 143 L N 1.572 122.799 121.223 0.006 0.000 2.334 143 L HA 0.418 4.759 4.340 0.002 0.000 0.276 143 L C -0.125 176.714 176.870 -0.052 0.000 1.014 143 L CA -0.919 53.875 54.840 -0.077 0.000 0.815 143 L CB 1.526 43.537 42.059 -0.080 0.000 1.268 143 L HN -0.038 nan 8.230 nan 0.000 0.428 144 L N 1.602 122.782 121.223 -0.072 0.000 2.397 144 L HA 0.226 4.568 4.340 0.002 0.000 0.271 144 L C 1.118 177.968 176.870 -0.033 0.000 1.148 144 L CA -0.092 54.721 54.840 -0.045 0.000 0.825 144 L CB 1.200 43.229 42.059 -0.049 0.000 1.117 144 L HN 0.747 nan 8.230 nan 0.000 0.456 145 T N -0.315 114.228 114.554 -0.019 0.000 2.925 145 T HA 0.003 4.354 4.350 0.002 0.000 0.245 145 T C 0.170 174.864 174.700 -0.009 0.000 1.025 145 T CA 0.107 62.200 62.100 -0.012 0.000 1.149 145 T CB -0.068 68.796 68.868 -0.006 0.000 0.866 145 T HN 0.559 nan 8.240 nan 0.000 0.437 146 E N 1.586 121.782 120.200 -0.006 0.000 2.316 146 E HA 0.416 4.767 4.350 0.002 0.000 0.275 146 E C 0.526 177.127 176.600 0.001 0.000 1.029 146 E CA -0.258 56.141 56.400 -0.001 0.000 0.871 146 E CB 1.304 31.005 29.700 0.002 0.000 1.022 146 E HN 0.033 nan 8.360 nan 0.000 0.418 147 V N 2.728 122.647 119.914 0.009 0.000 2.735 147 V HA 0.078 4.199 4.120 0.002 0.000 0.234 147 V C -0.186 175.930 176.094 0.037 0.000 1.121 147 V CA 0.559 62.872 62.300 0.021 0.000 1.160 147 V CB -0.424 31.415 31.823 0.027 0.000 0.908 147 V HN 0.866 nan 8.190 nan 0.000 0.495 148 K N 1.596 122.020 120.400 0.040 0.000 4.326 148 K HA -0.090 4.231 4.320 0.002 0.000 0.299 148 K C -2.362 174.287 176.600 0.080 0.000 1.005 148 K CA 0.490 56.807 56.287 0.051 0.000 0.935 148 K CB -1.375 31.147 32.500 0.037 0.000 1.551 148 K HN 0.582 nan 8.250 nan 0.000 0.438 149 P HA 0.065 nan 4.420 nan 0.000 0.284 149 P C -0.315 177.076 177.300 0.152 0.000 1.253 149 P CA -0.509 62.702 63.100 0.184 0.000 0.800 149 P CB 0.692 32.601 31.700 0.349 0.000 0.961 150 N N 4.003 122.760 118.700 0.095 0.000 2.223 150 N HA -0.090 4.651 4.740 0.002 0.000 0.271 150 N C -1.066 174.476 175.510 0.053 0.000 1.315 150 N CA -0.740 52.336 53.050 0.044 0.000 0.835 150 N CB 0.311 38.795 38.487 -0.004 0.000 1.066 150 N HN 0.310 nan 8.380 nan 0.000 0.486 151 P HA -0.080 nan 4.420 nan 0.000 0.230 151 P C 0.080 177.396 177.300 0.026 0.000 1.158 151 P CA 0.915 64.052 63.100 0.062 0.000 0.769 151 P CB 0.356 32.084 31.700 0.047 0.000 0.807 152 N N -0.477 118.214 118.700 -0.015 0.000 2.383 152 N HA 0.115 4.856 4.740 0.002 0.000 0.192 152 N C 1.529 176.976 175.510 -0.105 0.000 1.141 152 N CA 0.304 53.328 53.050 -0.044 0.000 0.851 152 N CB 0.230 38.691 38.487 -0.043 0.000 0.976 152 N HN 0.306 nan 8.380 nan 0.000 0.465 153 L N -0.884 120.235 121.223 -0.172 0.000 2.286 153 L HA 0.157 4.498 4.340 0.002 0.000 0.203 153 L C -0.141 176.428 176.870 -0.502 0.000 1.068 153 L CA 0.603 55.191 54.840 -0.420 0.000 0.811 153 L CB -0.032 41.622 42.059 -0.675 0.000 0.989 153 L HN -0.031 nan 8.230 nan 0.000 0.467 154 Y N 0.114 120.414 120.300 0.001 0.000 2.429 154 Y HA 0.385 4.936 4.550 0.001 0.000 0.342 154 Y C 0.300 176.205 175.900 0.008 0.000 1.004 154 Y CA -1.346 56.759 58.100 0.009 0.000 1.075 154 Y CB 1.234 39.706 38.460 0.020 0.000 1.214 154 Y HN -0.066 nan 8.280 nan 0.000 0.455 155 E N 0.000 120.314 120.200 0.190 0.000 2.725 155 E HA 0.000 4.351 4.350 0.002 0.000 0.291 155 E CA 0.000 56.461 56.400 0.102 0.000 0.976 155 E CB 0.000 29.745 29.700 0.075 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440