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 1hlw_1_A DATA FIRST_RESID 6 DATA SEQUENCE VNKERTFLAV KPDGVARGLV GEIIARYEKK GFVLVGLKQL VPTKDLAESH DATA SEQUENCE YAEHKERPFF GGLVSFITSG PVVAMVFEGK GVVASARLMI GVTNPLASAP DATA SEQUENCE GSIRGDFGVD VGRNIIAGSD 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 0.000 176.066 176.094 -0.046 0.000 1.182 6 V CA 0.000 62.281 62.300 -0.032 0.000 1.235 6 V CB 0.000 31.805 31.823 -0.031 0.000 1.184 7 N N 2.719 121.343 118.700 -0.127 0.000 2.521 7 N HA 0.043 4.786 4.740 0.006 0.000 0.188 7 N C 0.689 176.133 175.510 -0.109 0.000 1.146 7 N CA 0.327 53.247 53.050 -0.217 0.000 0.893 7 N CB 0.187 38.331 38.487 -0.572 0.000 0.975 7 N HN 0.528 nan 8.380 nan 0.000 0.451 8 K N 0.915 121.278 120.400 -0.062 0.000 2.397 8 K HA 0.076 4.400 4.320 0.006 0.000 0.202 8 K C -0.033 176.557 176.600 -0.016 0.000 1.022 8 K CA -0.063 56.205 56.287 -0.033 0.000 1.141 8 K CB 0.451 32.929 32.500 -0.037 0.000 0.857 8 K HN 0.273 nan 8.250 nan 0.000 0.514 9 E N 1.974 122.169 120.200 -0.008 0.000 2.415 9 E HA 0.005 4.358 4.350 0.006 0.000 0.262 9 E C -0.624 175.960 176.600 -0.027 0.000 1.038 9 E CA 0.318 56.711 56.400 -0.012 0.000 0.921 9 E CB 0.621 30.319 29.700 -0.004 0.000 0.950 9 E HN 0.072 nan 8.360 nan 0.000 0.438 10 R N 1.562 122.039 120.500 -0.037 0.000 2.744 10 R HA 0.412 4.755 4.340 0.006 0.000 0.279 10 R C -0.967 175.303 176.300 -0.051 0.000 0.977 10 R CA -0.712 55.356 56.100 -0.053 0.000 0.906 10 R CB 2.370 32.641 30.300 -0.049 0.000 1.197 10 R HN 0.477 nan 8.270 nan 0.000 0.463 11 T N 0.884 115.396 114.554 -0.070 0.000 2.906 11 T HA 0.549 4.902 4.350 0.006 0.000 0.295 11 T C -1.727 172.975 174.700 0.003 0.000 1.075 11 T CA -0.552 61.526 62.100 -0.038 0.000 1.005 11 T CB 0.992 69.796 68.868 -0.105 0.000 1.136 11 T HN 0.351 nan 8.240 nan 0.000 0.498 12 F N 3.869 123.766 119.950 -0.088 0.000 2.436 12 F HA 0.779 5.309 4.527 0.005 0.000 0.340 12 F C -1.580 174.149 175.800 -0.118 0.000 1.113 12 F CA -0.957 56.984 58.000 -0.099 0.000 1.022 12 F CB 0.707 39.669 39.000 -0.064 0.000 1.128 12 F HN 0.410 nan 8.300 nan 0.000 0.466 13 L N 5.683 126.295 121.223 -1.020 0.000 2.381 13 L HA 0.842 5.185 4.340 0.006 0.000 0.268 13 L C -0.923 175.270 176.870 -1.129 0.000 0.997 13 L CA -1.095 53.265 54.840 -0.800 0.000 0.818 13 L CB 2.069 43.868 42.059 -0.433 0.000 1.310 13 L HN 0.776 nan 8.230 nan 0.000 0.416 14 A N 2.494 124.862 122.820 -0.754 0.000 2.359 14 A HA 0.723 5.047 4.320 0.006 0.000 0.303 14 A C -0.908 176.528 177.584 -0.247 0.000 1.066 14 A CA -0.500 51.182 52.037 -0.592 0.000 0.730 14 A CB 1.571 20.203 19.000 -0.614 0.000 1.211 14 A HN 0.357 nan 8.150 nan 0.000 0.439 15 V N 4.233 124.049 119.914 -0.164 0.000 2.408 15 V HA 0.141 4.264 4.120 0.006 0.000 0.267 15 V C 0.602 176.677 176.094 -0.032 0.000 1.047 15 V CA -0.214 62.053 62.300 -0.055 0.000 0.937 15 V CB 0.542 32.346 31.823 -0.032 0.000 0.999 15 V HN 0.914 nan 8.190 nan 0.000 0.472 16 K N 5.648 126.065 120.400 0.029 0.000 2.149 16 K HA 0.193 4.517 4.320 0.006 0.000 0.245 16 K C -1.498 175.121 176.600 0.031 0.000 1.024 16 K CA -1.278 55.045 56.287 0.060 0.000 0.899 16 K CB 0.267 32.888 32.500 0.202 0.000 1.038 16 K HN 0.273 nan 8.250 nan 0.000 0.496 17 P HA -0.235 nan 4.420 nan 0.000 0.217 17 P C 0.507 177.852 177.300 0.074 0.000 1.148 17 P CA 1.458 64.498 63.100 -0.099 0.000 0.828 17 P CB 0.059 31.529 31.700 -0.383 0.000 0.783 18 D N -1.101 119.461 120.400 0.270 0.000 2.144 18 D HA -0.089 4.555 4.640 0.006 0.000 0.200 18 D C 2.208 178.577 176.300 0.115 0.000 0.978 18 D CA 1.634 55.784 54.000 0.251 0.000 0.833 18 D CB -1.504 39.476 40.800 0.300 0.000 0.961 18 D HN 0.153 nan 8.370 nan 0.000 0.470 19 G N 0.950 109.806 108.800 0.092 0.000 2.402 19 G HA2 -0.150 3.813 3.960 0.006 0.000 0.216 19 G HA3 -0.150 3.813 3.960 0.006 0.000 0.216 19 G C 1.918 176.815 174.900 -0.005 0.000 1.162 19 G CA 1.029 46.144 45.100 0.025 0.000 0.777 19 G HN 0.288 nan 8.290 nan 0.000 0.539 20 V N 1.547 121.465 119.914 0.007 0.000 2.307 20 V HA -0.093 4.030 4.120 0.006 0.000 0.245 20 V C 3.311 179.403 176.094 -0.004 0.000 1.045 20 V CA 1.923 64.219 62.300 -0.007 0.000 1.024 20 V CB -0.828 30.989 31.823 -0.009 0.000 0.651 20 V HN 0.448 nan 8.190 nan 0.000 0.449 21 A N -0.014 122.814 122.820 0.013 0.000 1.972 21 A HA -0.188 4.135 4.320 0.006 0.000 0.219 21 A C 2.246 179.835 177.584 0.008 0.000 1.169 21 A CA 1.481 53.529 52.037 0.018 0.000 0.635 21 A CB -0.441 18.585 19.000 0.043 0.000 0.810 21 A HN 0.545 nan 8.150 nan 0.000 0.446 22 R N -1.176 119.323 120.500 -0.002 0.000 2.320 22 R HA 0.225 4.568 4.340 0.006 0.000 0.211 22 R C 0.997 177.263 176.300 -0.056 0.000 0.931 22 R CA 0.432 56.519 56.100 -0.023 0.000 1.071 22 R CB -0.119 30.166 30.300 -0.026 0.000 1.025 22 R HN 0.625 nan 8.270 nan 0.000 0.495 23 G N 1.390 110.160 108.800 -0.051 0.000 2.246 23 G HA2 -0.248 3.716 3.960 0.006 0.000 0.273 23 G HA3 -0.248 3.716 3.960 0.006 0.000 0.273 23 G C 0.344 175.178 174.900 -0.109 0.000 1.055 23 G CA -0.087 44.977 45.100 -0.061 0.000 0.851 23 G HN 0.336 nan 8.290 nan 0.000 0.500 24 L N -0.485 120.656 121.223 -0.137 0.000 2.693 24 L HA 0.158 4.502 4.340 0.006 0.000 0.235 24 L C 2.491 179.288 176.870 -0.123 0.000 1.127 24 L CA -0.155 54.554 54.840 -0.218 0.000 0.914 24 L CB 0.305 42.164 42.059 -0.334 0.000 1.193 24 L HN 0.208 nan 8.230 nan 0.000 0.502 25 V N 0.723 120.601 119.914 -0.061 0.000 2.255 25 V HA -0.229 3.895 4.120 0.006 0.000 0.247 25 V C 2.601 178.701 176.094 0.010 0.000 1.051 25 V CA 2.379 64.670 62.300 -0.015 0.000 1.018 25 V CB -1.007 30.814 31.823 -0.004 0.000 0.641 25 V HN 0.592 nan 8.190 nan 0.000 0.445 26 G N -0.295 108.504 108.800 -0.001 0.000 2.402 26 G HA2 -0.303 3.660 3.960 0.006 0.000 0.216 26 G HA3 -0.303 3.660 3.960 0.006 0.000 0.216 26 G C 1.487 176.399 174.900 0.021 0.000 1.162 26 G CA 1.037 46.149 45.100 0.020 0.000 0.777 26 G HN 0.572 nan 8.290 nan 0.000 0.539 27 E N 0.732 120.922 120.200 -0.017 0.000 2.085 27 E HA -0.113 4.240 4.350 0.006 0.000 0.194 27 E C 2.334 178.949 176.600 0.024 0.000 0.994 27 E CA 1.054 57.449 56.400 -0.008 0.000 0.801 27 E CB -0.414 29.232 29.700 -0.090 0.000 0.743 27 E HN 0.505 nan 8.360 nan 0.000 0.453 28 I N 0.181 120.767 120.570 0.027 0.000 2.202 28 I HA -0.217 3.957 4.170 0.006 0.000 0.242 28 I C 2.363 178.581 176.117 0.170 0.000 1.091 28 I CA 1.011 62.365 61.300 0.090 0.000 1.368 28 I CB -0.237 37.829 38.000 0.109 0.000 1.058 28 I HN 0.176 nan 8.210 nan 0.000 0.410 29 I N 0.822 121.507 120.570 0.193 0.000 2.208 29 I HA -0.302 3.872 4.170 0.006 0.000 0.245 29 I C 2.773 179.017 176.117 0.211 0.000 1.097 29 I CA 1.340 62.816 61.300 0.294 0.000 1.363 29 I CB -0.512 37.632 38.000 0.240 0.000 1.051 29 I HN 0.199 nan 8.210 nan 0.000 0.413 30 A N 0.809 123.694 122.820 0.109 0.000 1.972 30 A HA -0.203 4.120 4.320 0.006 0.000 0.219 30 A C 2.378 179.956 177.584 -0.009 0.000 1.169 30 A CA 1.397 53.470 52.037 0.059 0.000 0.635 30 A CB -0.540 18.480 19.000 0.035 0.000 0.810 30 A HN 0.329 nan 8.150 nan 0.000 0.446 31 R N -1.947 118.505 120.500 -0.080 0.000 2.096 31 R HA -0.148 4.196 4.340 0.006 0.000 0.235 31 R C 1.880 177.970 176.300 -0.351 0.000 1.127 31 R CA 1.798 57.756 56.100 -0.235 0.000 0.968 31 R CB -0.414 29.676 30.300 -0.350 0.000 0.861 31 R HN 0.675 nan 8.270 nan 0.000 0.440 32 Y N 0.647 120.855 120.300 -0.153 0.000 2.337 32 Y HA -0.074 4.479 4.550 0.005 0.000 0.293 32 Y C 2.102 177.896 175.900 -0.176 0.000 1.123 32 Y CA 0.930 58.845 58.100 -0.308 0.000 1.201 32 Y CB -0.051 37.800 38.460 -1.014 0.000 1.011 32 Y HN 0.092 nan 8.280 nan 0.000 0.545 33 E N 0.200 120.453 120.200 0.088 0.000 2.072 33 E HA -0.183 4.171 4.350 0.006 0.000 0.191 33 E C 1.956 178.564 176.600 0.015 0.000 0.985 33 E CA 1.054 57.532 56.400 0.131 0.000 0.801 33 E CB -0.092 29.699 29.700 0.153 0.000 0.750 33 E HN 0.421 nan 8.360 nan 0.000 0.452 34 K N 0.763 121.140 120.400 -0.038 0.000 2.147 34 K HA -0.160 4.164 4.320 0.006 0.000 0.205 34 K C 2.084 178.601 176.600 -0.137 0.000 1.049 34 K CA 0.936 57.178 56.287 -0.076 0.000 0.936 34 K CB -0.012 32.440 32.500 -0.081 0.000 0.722 34 K HN -0.150 nan 8.250 nan 0.000 0.446 35 K N -0.036 120.248 120.400 -0.194 0.000 2.211 35 K HA -0.108 4.215 4.320 0.006 0.000 0.203 35 K C 0.971 177.308 176.600 -0.439 0.000 1.050 35 K CA 1.560 57.652 56.287 -0.326 0.000 0.945 35 K CB 0.042 32.316 32.500 -0.377 0.000 0.732 35 K HN 0.297 nan 8.250 nan 0.000 0.451 36 G N -1.668 106.951 108.800 -0.302 0.000 2.184 36 G HA2 -0.182 3.781 3.960 0.006 0.000 0.206 36 G HA3 -0.182 3.781 3.960 0.006 0.000 0.206 36 G C -0.185 174.652 174.900 -0.106 0.000 0.995 36 G CA -0.147 44.810 45.100 -0.238 0.000 0.651 36 G HN 0.117 nan 8.290 nan 0.000 0.511 37 F N 0.612 120.618 119.950 0.093 0.000 2.410 37 F HA 0.593 5.124 4.527 0.006 0.000 0.334 37 F C 0.942 176.945 175.800 0.339 0.000 1.134 37 F CA -1.012 57.104 58.000 0.194 0.000 1.227 37 F CB 1.429 40.491 39.000 0.103 0.000 1.194 37 F HN -0.040 nan 8.300 nan 0.000 0.571 38 V N 4.296 124.546 119.914 0.561 0.000 2.427 38 V HA 0.241 4.365 4.120 0.006 0.000 0.286 38 V C -0.336 175.867 176.094 0.181 0.000 1.034 38 V CA -0.953 61.555 62.300 0.347 0.000 0.893 38 V CB 1.569 33.515 31.823 0.205 0.000 0.982 38 V HN 0.488 nan 8.190 nan 0.000 0.452 39 L N 5.210 126.412 121.223 -0.035 0.000 2.418 39 L HA 0.266 4.610 4.340 0.006 0.000 0.274 39 L C 0.636 177.332 176.870 -0.289 0.000 1.135 39 L CA 0.954 55.499 54.840 -0.491 0.000 0.870 39 L CB 1.257 43.090 42.059 -0.377 0.000 1.154 39 L HN 0.494 nan 8.230 nan 0.000 0.462 40 V N 3.920 123.618 119.914 -0.361 0.000 3.612 40 V HA 0.501 4.625 4.120 0.006 0.000 0.268 40 V C 0.673 176.586 176.094 -0.303 0.000 1.365 40 V CA 0.594 62.745 62.300 -0.249 0.000 1.044 40 V CB 0.602 32.305 31.823 -0.201 0.000 0.820 40 V HN 0.884 nan 8.190 nan 0.000 0.444 41 G N 0.253 108.799 108.800 -0.422 0.000 2.759 41 G HA2 0.614 4.578 3.960 0.006 0.000 0.297 41 G HA3 0.614 4.578 3.960 0.006 0.000 0.297 41 G C -2.278 172.466 174.900 -0.261 0.000 1.434 41 G CA -0.378 44.440 45.100 -0.471 0.000 0.980 41 G HN 0.052 nan 8.290 nan 0.000 0.531 42 L N 1.199 122.479 121.223 0.094 0.000 2.611 42 L HA 0.833 5.176 4.340 0.006 0.000 0.260 42 L C -1.075 175.924 176.870 0.215 0.000 0.924 42 L CA -0.595 54.333 54.840 0.146 0.000 0.901 42 L CB 1.919 43.972 42.059 -0.010 0.000 1.369 42 L HN 0.925 nan 8.230 nan 0.000 0.415 43 K N 3.230 123.738 120.400 0.180 0.000 2.610 43 K HA 0.452 4.775 4.320 0.006 0.000 0.278 43 K C -1.983 174.642 176.600 0.041 0.000 0.964 43 K CA -0.943 55.394 56.287 0.084 0.000 0.859 43 K CB 1.671 34.198 32.500 0.044 0.000 1.434 43 K HN 0.621 nan 8.250 nan 0.000 0.410 44 Q N 2.687 122.501 119.800 0.023 0.000 2.274 44 Q HA 0.690 5.033 4.340 0.006 0.000 0.260 44 Q C -1.183 174.824 176.000 0.011 0.000 0.974 44 Q CA -0.892 54.921 55.803 0.016 0.000 0.876 44 Q CB 1.242 29.986 28.738 0.010 0.000 1.297 44 Q HN 0.672 nan 8.270 nan 0.000 0.446 45 L N -0.417 120.820 121.223 0.023 0.000 2.671 45 L HA 0.704 5.047 4.340 0.006 0.000 0.259 45 L C -1.540 175.339 176.870 0.014 0.000 1.021 45 L CA -1.234 53.611 54.840 0.009 0.000 0.871 45 L CB 1.666 43.726 42.059 0.002 0.000 1.472 45 L HN 0.308 nan 8.230 nan 0.000 0.410 46 V N 1.561 121.466 119.914 -0.016 0.000 2.328 46 V HA 0.430 4.554 4.120 0.006 0.000 0.278 46 V C -2.015 174.049 176.094 -0.051 0.000 1.021 46 V CA -1.335 60.948 62.300 -0.027 0.000 0.838 46 V CB 0.861 32.662 31.823 -0.037 0.000 0.999 46 V HN 0.671 nan 8.190 nan 0.000 0.447 47 P HA 0.150 nan 4.420 nan 0.000 0.266 47 P C 0.225 177.445 177.300 -0.135 0.000 1.195 47 P CA 0.150 63.166 63.100 -0.140 0.000 0.768 47 P CB 0.278 31.908 31.700 -0.116 0.000 0.838 48 T N -1.051 113.398 114.554 -0.174 0.000 2.874 48 T HA 0.243 4.597 4.350 0.006 0.000 0.281 48 T C 1.164 175.792 174.700 -0.121 0.000 0.994 48 T CA -0.782 61.241 62.100 -0.128 0.000 1.015 48 T CB 1.185 69.978 68.868 -0.126 0.000 1.028 48 T HN 0.306 nan 8.240 nan 0.000 0.523 49 K N 0.305 120.657 120.400 -0.081 0.000 2.103 49 K HA -0.184 4.139 4.320 0.006 0.000 0.207 49 K C 1.477 178.043 176.600 -0.056 0.000 1.048 49 K CA 1.840 58.092 56.287 -0.058 0.000 0.930 49 K CB -0.246 32.232 32.500 -0.036 0.000 0.716 49 K HN 0.617 nan 8.250 nan 0.000 0.444 50 D N 0.854 121.211 120.400 -0.071 0.000 2.097 50 D HA -0.183 4.461 4.640 0.006 0.000 0.195 50 D C 1.935 178.168 176.300 -0.111 0.000 0.989 50 D CA 0.933 54.892 54.000 -0.067 0.000 0.827 50 D CB -0.219 40.535 40.800 -0.076 0.000 0.966 50 D HN 0.174 nan 8.370 nan 0.000 0.456 51 L N 1.221 122.323 121.223 -0.202 0.000 2.046 51 L HA -0.077 4.266 4.340 0.006 0.000 0.208 51 L C 2.185 178.888 176.870 -0.278 0.000 1.077 51 L CA 1.855 56.486 54.840 -0.349 0.000 0.747 51 L CB -0.854 40.858 42.059 -0.578 0.000 0.896 51 L HN -0.040 nan 8.230 nan 0.000 0.432 52 A N -0.683 122.032 122.820 -0.174 0.000 1.877 52 A HA -0.237 4.087 4.320 0.006 0.000 0.216 52 A C 2.180 179.846 177.584 0.135 0.000 1.186 52 A CA 1.903 53.937 52.037 -0.005 0.000 0.620 52 A CB -0.696 18.324 19.000 0.033 0.000 0.822 52 A HN 0.631 nan 8.150 nan 0.000 0.443 53 E N -0.586 119.676 120.200 0.104 0.000 2.110 53 E HA -0.137 4.216 4.350 0.006 0.000 0.193 53 E C 2.272 179.038 176.600 0.276 0.000 0.988 53 E CA 1.146 57.711 56.400 0.275 0.000 0.804 53 E CB -0.152 29.711 29.700 0.271 0.000 0.745 53 E HN 0.632 nan 8.360 nan 0.000 0.458 54 S N 0.170 115.936 115.700 0.110 0.000 2.368 54 S HA -0.223 4.251 4.470 0.006 0.000 0.224 54 S C 2.010 176.653 174.600 0.072 0.000 1.029 54 S CA 1.465 59.698 58.200 0.055 0.000 0.988 54 S CB -0.222 62.955 63.200 -0.038 0.000 0.838 54 S HN 0.385 nan 8.310 nan 0.000 0.462 55 H N -0.478 118.571 119.070 -0.035 0.000 2.352 55 H HA -0.045 4.514 4.556 0.005 0.000 0.299 55 H C 0.696 176.025 175.328 0.001 0.000 1.097 55 H CA 2.180 58.200 56.048 -0.045 0.000 1.311 55 H CB -0.284 29.426 29.762 -0.087 0.000 1.377 55 H HN 0.537 nan 8.280 nan 0.000 0.504 56 Y N -0.259 120.181 120.300 0.234 0.000 2.583 56 Y HA 0.388 4.943 4.550 0.008 0.000 0.294 56 Y C 1.966 178.029 175.900 0.272 0.000 1.170 56 Y CA 0.194 58.455 58.100 0.269 0.000 1.265 56 Y CB -0.411 38.275 38.460 0.378 0.000 1.119 56 Y HN 0.366 nan 8.280 nan 0.000 0.522 57 A N 0.588 123.557 122.820 0.248 0.000 1.986 57 A HA -0.276 4.047 4.320 0.006 0.000 0.220 57 A C 2.189 179.731 177.584 -0.069 0.000 1.171 57 A CA 2.035 54.121 52.037 0.082 0.000 0.640 57 A CB -0.460 18.552 19.000 0.019 0.000 0.811 57 A HN 0.670 nan 8.150 nan 0.000 0.451 58 E N -1.183 118.939 120.200 -0.131 0.000 2.265 58 E HA -0.221 4.132 4.350 0.006 0.000 0.196 58 E C 0.898 177.312 176.600 -0.309 0.000 0.996 58 E CA 1.291 57.543 56.400 -0.247 0.000 0.832 58 E CB -0.455 29.046 29.700 -0.332 0.000 0.756 58 E HN 0.772 nan 8.360 nan 0.000 0.491 59 H N 1.053 120.135 119.070 0.019 0.000 2.549 59 H HA 0.129 4.689 4.556 0.006 0.000 0.279 59 H C 1.498 176.637 175.328 -0.315 0.000 1.018 59 H CA 0.837 56.831 56.048 -0.091 0.000 1.175 59 H CB 0.389 30.060 29.762 -0.152 0.000 1.485 59 H HN 0.372 nan 8.280 nan 0.000 0.543 60 K N 1.254 121.367 120.400 -0.480 0.000 2.281 60 K HA -0.149 4.174 4.320 0.006 0.000 0.203 60 K C 0.859 177.089 176.600 -0.617 0.000 1.046 60 K CA 1.553 57.155 56.287 -1.141 0.000 0.938 60 K CB 0.172 32.060 32.500 -1.019 0.000 0.737 60 K HN 0.051 nan 8.250 nan 0.000 0.458 61 E N 0.234 120.256 120.200 -0.298 0.000 2.474 61 E HA 0.091 4.444 4.350 0.006 0.000 0.194 61 E C -0.091 176.460 176.600 -0.082 0.000 1.041 61 E CA 0.024 56.326 56.400 -0.162 0.000 0.874 61 E CB 0.340 29.982 29.700 -0.096 0.000 0.914 61 E HN 0.155 nan 8.360 nan 0.000 0.498 62 R N 0.998 121.450 120.500 -0.080 0.000 2.500 62 R HA 0.145 4.489 4.340 0.006 0.000 0.275 62 R C -1.533 174.771 176.300 0.007 0.000 1.051 62 R CA -1.994 54.113 56.100 0.011 0.000 1.088 62 R CB -0.482 29.860 30.300 0.071 0.000 1.063 62 R HN -0.008 nan 8.270 nan 0.000 0.511 63 P HA -0.139 nan 4.420 nan 0.000 0.217 63 P C 1.084 178.472 177.300 0.147 0.000 1.150 63 P CA 1.393 64.572 63.100 0.131 0.000 0.832 63 P CB -0.104 31.684 31.700 0.146 0.000 0.787 64 F N -1.925 118.059 119.950 0.056 0.000 2.699 64 F HA 0.102 4.630 4.527 0.002 0.000 0.298 64 F C 1.906 177.723 175.800 0.030 0.000 1.154 64 F CA -0.597 57.411 58.000 0.014 0.000 1.457 64 F CB -1.690 37.282 39.000 -0.048 0.000 1.106 64 F HN -0.247 nan 8.300 nan 0.000 0.585 65 F N 2.416 122.008 119.950 -0.596 0.000 2.065 65 F HA -0.044 4.485 4.527 0.003 0.000 0.298 65 F C 2.415 178.100 175.800 -0.191 0.000 1.112 65 F CA 1.853 59.586 58.000 -0.445 0.000 1.212 65 F CB -0.986 37.850 39.000 -0.273 0.000 0.975 65 F HN 0.092 nan 8.300 nan 0.000 0.476 66 G N -0.501 108.240 108.800 -0.099 0.000 2.476 66 G HA2 -0.279 3.684 3.960 0.006 0.000 0.218 66 G HA3 -0.279 3.684 3.960 0.006 0.000 0.218 66 G C 1.932 176.744 174.900 -0.146 0.000 1.164 66 G CA 0.882 45.894 45.100 -0.147 0.000 0.768 66 G HN 0.696 nan 8.290 nan 0.000 0.560 67 G N 0.692 109.453 108.800 -0.064 0.000 2.418 67 G HA2 -0.120 3.843 3.960 0.006 0.000 0.217 67 G HA3 -0.120 3.843 3.960 0.006 0.000 0.217 67 G C 1.827 176.712 174.900 -0.026 0.000 1.158 67 G CA 0.776 45.870 45.100 -0.010 0.000 0.771 67 G HN 0.437 nan 8.290 nan 0.000 0.545 68 L N 0.191 121.320 121.223 -0.157 0.000 2.046 68 L HA -0.075 4.269 4.340 0.006 0.000 0.208 68 L C 2.959 179.745 176.870 -0.140 0.000 1.077 68 L CA 0.433 55.119 54.840 -0.256 0.000 0.747 68 L CB -0.478 41.096 42.059 -0.807 0.000 0.896 68 L HN 0.087 nan 8.230 nan 0.000 0.432 69 V N -1.139 118.621 119.914 -0.258 0.000 2.358 69 V HA -0.233 3.890 4.120 0.006 0.000 0.246 69 V C 2.567 178.640 176.094 -0.036 0.000 1.047 69 V CA 1.864 64.083 62.300 -0.136 0.000 1.035 69 V CB -0.191 31.392 31.823 -0.399 0.000 0.658 69 V HN 0.348 nan 8.190 nan 0.000 0.452 70 S N -0.318 115.361 115.700 -0.034 0.000 2.356 70 S HA -0.167 4.307 4.470 0.006 0.000 0.223 70 S C 1.808 176.451 174.600 0.072 0.000 1.032 70 S CA 1.739 59.951 58.200 0.019 0.000 1.005 70 S CB -0.416 62.806 63.200 0.036 0.000 0.867 70 S HN 0.569 nan 8.310 nan 0.000 0.449 71 F N 1.881 121.833 119.950 0.003 0.000 2.102 71 F HA 0.043 4.574 4.527 0.006 0.000 0.298 71 F C 1.921 177.764 175.800 0.072 0.000 1.105 71 F CA 0.829 58.849 58.000 0.034 0.000 1.239 71 F CB -0.472 38.550 39.000 0.036 0.000 0.991 71 F HN 0.125 nan 8.300 nan 0.000 0.474 72 I N 0.013 120.540 120.570 -0.071 0.000 2.756 72 I HA -0.223 3.951 4.170 0.006 0.000 0.262 72 I C 1.618 177.669 176.117 -0.109 0.000 1.225 72 I CA 1.716 62.962 61.300 -0.091 0.000 1.472 72 I CB -0.307 37.834 38.000 0.235 0.000 1.094 72 I HN 0.356 nan 8.210 nan 0.000 0.454 73 T N -3.369 111.132 114.554 -0.088 0.000 3.122 73 T HA 0.076 4.430 4.350 0.006 0.000 0.250 73 T C 1.555 176.195 174.700 -0.101 0.000 1.067 73 T CA 0.382 62.435 62.100 -0.079 0.000 0.966 73 T CB -0.257 68.579 68.868 -0.054 0.000 1.002 73 T HN 0.382 nan 8.240 nan 0.000 0.542 74 S N 0.039 115.639 115.700 -0.168 0.000 2.562 74 S HA 0.518 4.992 4.470 0.006 0.000 0.221 74 S C 1.042 175.569 174.600 -0.120 0.000 0.975 74 S CA 0.019 58.141 58.200 -0.130 0.000 0.918 74 S CB -0.121 63.008 63.200 -0.118 0.000 0.772 74 S HN 0.915 nan 8.310 nan 0.000 0.531 75 G N 0.933 109.646 108.800 -0.144 0.000 2.430 75 G HA2 0.498 4.461 3.960 0.006 0.000 0.300 75 G HA3 0.498 4.461 3.960 0.006 0.000 0.300 75 G C -3.519 171.332 174.900 -0.082 0.000 1.330 75 G CA -1.064 43.979 45.100 -0.096 0.000 0.813 75 G HN 0.047 nan 8.290 nan 0.000 0.487 76 P HA 0.409 nan 4.420 nan 0.000 0.269 76 P C -0.580 176.703 177.300 -0.028 0.000 1.209 76 P CA -0.042 63.040 63.100 -0.029 0.000 0.776 76 P CB 1.555 33.244 31.700 -0.018 0.000 0.876 77 V N 2.810 122.726 119.914 0.002 0.000 2.789 77 V HA 0.256 4.379 4.120 0.006 0.000 0.311 77 V C -0.008 176.088 176.094 0.003 0.000 1.073 77 V CA -0.812 61.492 62.300 0.007 0.000 0.921 77 V CB 2.624 34.492 31.823 0.076 0.000 1.009 77 V HN 0.224 nan 8.190 nan 0.000 0.426 78 V N 3.830 123.723 119.914 -0.035 0.000 2.328 78 V HA 0.694 4.817 4.120 0.006 0.000 0.278 78 V C 0.424 176.456 176.094 -0.104 0.000 1.021 78 V CA -0.422 61.857 62.300 -0.035 0.000 0.838 78 V CB 1.369 33.179 31.823 -0.022 0.000 0.999 78 V HN 0.984 nan 8.190 nan 0.000 0.447 79 A N 7.911 130.691 122.820 -0.068 0.000 2.301 79 A HA 0.977 5.301 4.320 0.006 0.000 0.312 79 A C -0.247 177.387 177.584 0.083 0.000 1.182 79 A CA -0.473 51.493 52.037 -0.119 0.000 0.826 79 A CB 0.815 19.841 19.000 0.045 0.000 1.134 79 A HN 0.972 nan 8.150 nan 0.000 0.501 80 M N 1.077 120.593 119.600 -0.140 0.000 2.569 80 M HA 0.756 5.239 4.480 0.006 0.000 0.279 80 M C -1.975 174.149 176.300 -0.292 0.000 1.253 80 M CA -0.805 54.416 55.300 -0.131 0.000 0.867 80 M CB 1.925 34.396 32.600 -0.215 0.000 1.727 80 M HN 0.226 nan 8.290 nan 0.000 0.467 81 V N 1.926 121.568 119.914 -0.454 0.000 2.531 81 V HA 0.627 4.750 4.120 0.006 0.000 0.301 81 V C -1.461 174.349 176.094 -0.473 0.000 1.034 81 V CA -0.289 61.782 62.300 -0.382 0.000 0.865 81 V CB 1.898 33.448 31.823 -0.455 0.000 0.995 81 V HN 0.742 nan 8.190 nan 0.000 0.424 82 F N 2.344 122.147 119.950 -0.245 0.000 2.522 82 F HA 0.606 5.136 4.527 0.005 0.000 0.324 82 F C 0.254 175.942 175.800 -0.187 0.000 1.077 82 F CA -0.515 57.363 58.000 -0.204 0.000 0.944 82 F CB 2.006 40.828 39.000 -0.295 0.000 1.175 82 F HN 0.490 nan 8.300 nan 0.000 0.468 83 E N 1.377 121.656 120.200 0.132 0.000 2.222 83 E HA 0.733 5.086 4.350 0.006 0.000 0.267 83 E C -0.620 176.117 176.600 0.229 0.000 0.884 83 E CA -0.663 55.789 56.400 0.087 0.000 0.764 83 E CB 1.978 31.711 29.700 0.056 0.000 1.169 83 E HN 0.857 nan 8.360 nan 0.000 0.413 84 G N 2.757 111.666 108.800 0.183 0.000 2.328 84 G HA2 0.029 3.993 3.960 0.006 0.000 0.299 84 G HA3 0.029 3.993 3.960 0.006 0.000 0.299 84 G C -1.517 173.572 174.900 0.315 0.000 1.435 84 G CA -1.010 44.341 45.100 0.418 0.000 0.865 84 G HN 0.492 nan 8.290 nan 0.000 0.601 85 K N 0.117 120.771 120.400 0.423 0.000 2.451 85 K HA 0.424 4.747 4.320 0.006 0.000 0.280 85 K C 1.350 178.135 176.600 0.308 0.000 1.020 85 K CA 1.013 57.475 56.287 0.291 0.000 1.008 85 K CB 0.173 32.878 32.500 0.342 0.000 0.917 85 K HN 2.136 nan 8.250 nan 0.000 0.478 86 G N 2.916 111.815 108.800 0.164 0.000 2.269 86 G HA2 -0.286 3.677 3.960 0.006 0.000 0.277 86 G HA3 -0.286 3.677 3.960 0.006 0.000 0.277 86 G C 0.627 175.579 174.900 0.086 0.000 1.008 86 G CA 0.475 45.652 45.100 0.128 0.000 0.774 86 G HN 0.571 nan 8.290 nan 0.000 0.511 87 V N -0.567 119.313 119.914 -0.058 0.000 2.490 87 V HA -0.181 3.943 4.120 0.006 0.000 0.250 87 V C 2.758 178.690 176.094 -0.269 0.000 1.061 87 V CA 2.667 64.687 62.300 -0.466 0.000 1.064 87 V CB -0.121 31.229 31.823 -0.789 0.000 0.670 87 V HN 0.405 nan 8.190 nan 0.000 0.461 88 V N 0.405 120.245 119.914 -0.122 0.000 2.261 88 V HA -0.232 3.891 4.120 0.006 0.000 0.246 88 V C 2.759 178.842 176.094 -0.018 0.000 1.047 88 V CA 2.358 64.619 62.300 -0.064 0.000 1.015 88 V CB -1.151 30.660 31.823 -0.021 0.000 0.642 88 V HN 0.643 nan 8.190 nan 0.000 0.446 89 A N -1.138 121.690 122.820 0.014 0.000 1.929 89 A HA -0.169 4.154 4.320 0.006 0.000 0.216 89 A C 2.527 180.151 177.584 0.067 0.000 1.176 89 A CA 1.866 53.929 52.037 0.043 0.000 0.628 89 A CB -0.669 18.361 19.000 0.050 0.000 0.816 89 A HN 0.468 nan 8.150 nan 0.000 0.444 90 S N -0.112 115.645 115.700 0.094 0.000 2.368 90 S HA -0.066 4.408 4.470 0.006 0.000 0.225 90 S C 2.172 176.882 174.600 0.183 0.000 1.030 90 S CA 1.593 59.897 58.200 0.174 0.000 0.999 90 S CB -0.448 62.966 63.200 0.357 0.000 0.844 90 S HN 0.797 nan 8.310 nan 0.000 0.459 91 A N 1.590 124.479 122.820 0.115 0.000 1.972 91 A HA -0.043 4.280 4.320 0.006 0.000 0.219 91 A C 2.233 179.913 177.584 0.159 0.000 1.169 91 A CA 1.234 53.387 52.037 0.194 0.000 0.635 91 A CB -0.525 18.431 19.000 -0.073 0.000 0.810 91 A HN 0.619 nan 8.150 nan 0.000 0.446 92 R N -1.256 119.298 120.500 0.091 0.000 2.092 92 R HA -0.065 4.279 4.340 0.006 0.000 0.231 92 R C 2.054 178.403 176.300 0.082 0.000 1.119 92 R CA 1.306 57.456 56.100 0.083 0.000 0.970 92 R CB -0.510 29.829 30.300 0.065 0.000 0.864 92 R HN 0.484 nan 8.270 nan 0.000 0.440 93 L N 0.763 122.034 121.223 0.080 0.000 2.093 93 L HA -0.082 4.262 4.340 0.006 0.000 0.208 93 L C 2.045 178.947 176.870 0.052 0.000 1.085 93 L CA 1.662 56.538 54.840 0.061 0.000 0.755 93 L CB -0.178 41.917 42.059 0.060 0.000 0.904 93 L HN 0.121 nan 8.230 nan 0.000 0.435 94 M N -1.472 118.171 119.600 0.072 0.000 2.296 94 M HA -0.147 4.337 4.480 0.006 0.000 0.265 94 M C 2.076 178.396 176.300 0.034 0.000 1.064 94 M CA 1.495 56.806 55.300 0.018 0.000 1.109 94 M CB -0.185 32.394 32.600 -0.035 0.000 1.396 94 M HN 0.261 nan 8.290 nan 0.000 0.430 95 I N -0.537 120.088 120.570 0.092 0.000 2.277 95 I HA 0.015 4.188 4.170 0.006 0.000 0.243 95 I C 1.329 177.486 176.117 0.067 0.000 1.094 95 I CA 0.912 62.272 61.300 0.099 0.000 1.393 95 I CB -0.209 37.864 38.000 0.120 0.000 1.078 95 I HN 0.463 nan 8.210 nan 0.000 0.417 96 G N 0.117 108.949 108.800 0.054 0.000 2.352 96 G HA2 -0.063 3.900 3.960 0.006 0.000 0.324 96 G HA3 -0.063 3.900 3.960 0.006 0.000 0.324 96 G C -0.609 174.316 174.900 0.042 0.000 1.249 96 G CA -0.399 44.722 45.100 0.036 0.000 1.053 96 G HN 0.351 nan 8.290 nan 0.000 0.492 97 V N -2.927 117.006 119.914 0.032 0.000 3.211 97 V HA 0.822 4.946 4.120 0.006 0.000 0.319 97 V C 1.692 177.807 176.094 0.035 0.000 1.096 97 V CA 0.904 63.224 62.300 0.033 0.000 1.029 97 V CB 0.803 32.639 31.823 0.021 0.000 1.137 97 V HN 1.327 nan 8.190 nan 0.000 0.453 98 T N 0.852 115.426 114.554 0.032 0.000 2.699 98 T HA -0.194 4.160 4.350 0.006 0.000 0.268 98 T C 0.947 175.655 174.700 0.013 0.000 1.036 98 T CA 2.358 64.475 62.100 0.028 0.000 1.147 98 T CB -0.603 68.273 68.868 0.014 0.000 0.862 98 T HN 0.852 nan 8.240 nan 0.000 0.446 99 N N 1.600 120.301 118.700 0.002 0.000 2.420 99 N HA 0.106 4.849 4.740 0.006 0.000 0.249 99 N C -2.236 173.276 175.510 0.002 0.000 1.033 99 N CA -1.952 51.094 53.050 -0.006 0.000 0.944 99 N CB 1.587 40.065 38.487 -0.015 0.000 1.113 99 N HN -0.054 nan 8.380 nan 0.000 0.502 100 P HA -0.155 nan 4.420 nan 0.000 0.218 100 P C 1.065 178.365 177.300 -0.001 0.000 1.148 100 P CA 1.002 64.109 63.100 0.012 0.000 0.822 100 P CB 0.274 31.988 31.700 0.023 0.000 0.784 101 L N -1.557 119.662 121.223 -0.006 0.000 2.201 101 L HA -0.077 4.267 4.340 0.006 0.000 0.212 101 L C 2.107 178.969 176.870 -0.013 0.000 1.105 101 L CA 1.269 56.102 54.840 -0.011 0.000 0.775 101 L CB -0.727 41.325 42.059 -0.013 0.000 0.913 101 L HN -0.029 nan 8.230 nan 0.000 0.440 102 A N -1.549 121.265 122.820 -0.011 0.000 2.308 102 A HA 0.173 4.497 4.320 0.006 0.000 0.217 102 A C 1.026 178.604 177.584 -0.009 0.000 1.216 102 A CA -0.111 51.920 52.037 -0.011 0.000 0.864 102 A CB 0.061 19.056 19.000 -0.009 0.000 0.902 102 A HN 0.206 nan 8.150 nan 0.000 0.499 103 S N 0.881 116.575 115.700 -0.009 0.000 2.565 103 S HA 0.532 5.006 4.470 0.006 0.000 0.276 103 S C 0.563 175.150 174.600 -0.023 0.000 1.326 103 S CA -0.102 58.093 58.200 -0.009 0.000 1.045 103 S CB 1.118 64.317 63.200 -0.002 0.000 0.918 103 S HN 0.653 nan 8.310 nan 0.000 0.505 104 A N 4.522 127.327 122.820 -0.024 0.000 2.407 104 A HA 0.492 4.816 4.320 0.006 0.000 0.248 104 A C -2.431 175.119 177.584 -0.056 0.000 1.082 104 A CA -1.354 50.662 52.037 -0.035 0.000 0.785 104 A CB -0.504 18.478 19.000 -0.029 0.000 1.020 104 A HN 0.474 nan 8.150 nan 0.000 0.489 105 P HA 0.286 nan 4.420 nan 0.000 0.266 105 P C 1.075 178.319 177.300 -0.093 0.000 1.195 105 P CA 1.705 64.750 63.100 -0.092 0.000 0.768 105 P CB 0.771 32.423 31.700 -0.080 0.000 0.838 106 G N 1.238 109.964 108.800 -0.124 0.000 2.284 106 G HA2 -0.210 3.753 3.960 0.006 0.000 0.216 106 G HA3 -0.210 3.753 3.960 0.006 0.000 0.216 106 G C 0.344 175.184 174.900 -0.100 0.000 1.009 106 G CA 0.233 45.269 45.100 -0.106 0.000 0.625 106 G HN 0.820 nan 8.290 nan 0.000 0.501 107 S N 0.313 115.961 115.700 -0.086 0.000 2.652 107 S HA 0.729 5.202 4.470 0.006 0.000 0.270 107 S C 1.569 176.137 174.600 -0.053 0.000 1.243 107 S CA -0.144 58.025 58.200 -0.053 0.000 0.999 107 S CB 1.685 64.871 63.200 -0.024 0.000 0.973 107 S HN 0.375 nan 8.310 nan 0.000 0.544 108 I N 0.932 121.514 120.570 0.020 0.000 2.142 108 I HA -0.171 4.003 4.170 0.006 0.000 0.240 108 I C 2.939 179.142 176.117 0.143 0.000 1.078 108 I CA 1.357 62.740 61.300 0.139 0.000 1.343 108 I CB -0.356 37.752 38.000 0.180 0.000 1.046 108 I HN 0.686 nan 8.210 nan 0.000 0.405 109 R N 0.628 121.186 120.500 0.096 0.000 2.115 109 R HA -0.083 4.260 4.340 0.006 0.000 0.230 109 R C 2.409 178.720 176.300 0.019 0.000 1.111 109 R CA 1.288 57.437 56.100 0.083 0.000 0.976 109 R CB -0.640 29.701 30.300 0.067 0.000 0.870 109 R HN 0.471 nan 8.270 nan 0.000 0.445 110 G N 0.975 109.757 108.800 -0.028 0.000 2.422 110 G HA2 -0.233 3.730 3.960 0.006 0.000 0.218 110 G HA3 -0.233 3.730 3.960 0.006 0.000 0.218 110 G C 0.831 175.644 174.900 -0.144 0.000 1.146 110 G CA 0.847 45.906 45.100 -0.069 0.000 0.769 110 G HN 0.208 nan 8.290 nan 0.000 0.547 111 D N -0.422 119.814 120.400 -0.273 0.000 2.249 111 D HA 0.072 4.715 4.640 0.006 0.000 0.205 111 D C 1.353 177.259 176.300 -0.655 0.000 0.962 111 D CA 0.539 54.195 54.000 -0.573 0.000 0.860 111 D CB 0.032 40.230 40.800 -1.004 0.000 0.955 111 D HN 0.396 nan 8.370 nan 0.000 0.505 112 F N -0.341 119.609 119.950 0.001 0.000 2.784 112 F HA 0.361 4.891 4.527 0.005 0.000 0.323 112 F C 1.294 177.099 175.800 0.008 0.000 1.085 112 F CA -0.423 57.581 58.000 0.006 0.000 1.196 112 F CB 0.585 39.592 39.000 0.011 0.000 1.053 112 F HN -0.228 nan 8.300 nan 0.000 0.578 113 G N -0.371 108.519 108.800 0.150 0.000 2.511 113 G HA2 0.540 4.504 3.960 0.006 0.000 0.318 113 G HA3 0.540 4.504 3.960 0.006 0.000 0.318 113 G C -0.196 174.732 174.900 0.046 0.000 1.210 113 G CA -0.301 44.858 45.100 0.098 0.000 0.969 113 G HN -0.137 nan 8.290 nan 0.000 0.484 114 V N -0.305 119.628 119.914 0.031 0.000 3.408 114 V HA 0.215 4.338 4.120 0.006 0.000 0.263 114 V C -0.382 175.709 176.094 -0.005 0.000 1.503 114 V CA 0.404 62.710 62.300 0.010 0.000 1.046 114 V CB 1.140 32.969 31.823 0.010 0.000 0.851 114 V HN 0.620 nan 8.190 nan 0.000 0.435 115 D N -0.849 119.545 120.400 -0.011 0.000 2.498 115 D HA 0.393 5.037 4.640 0.006 0.000 0.247 115 D C 0.877 177.154 176.300 -0.038 0.000 1.070 115 D CA -0.183 53.797 54.000 -0.032 0.000 0.842 115 D CB 2.674 43.444 40.800 -0.050 0.000 1.361 115 D HN -0.175 nan 8.370 nan 0.000 0.484 116 V N 2.911 122.798 119.914 -0.046 0.000 2.324 116 V HA -0.120 4.003 4.120 0.006 0.000 0.250 116 V C 2.162 178.220 176.094 -0.061 0.000 1.060 116 V CA 2.379 64.651 62.300 -0.048 0.000 1.042 116 V CB -0.470 31.312 31.823 -0.067 0.000 0.650 116 V HN 0.759 nan 8.190 nan 0.000 0.450 117 G N -0.561 108.177 108.800 -0.102 0.000 2.848 117 G HA2 -0.055 3.908 3.960 0.006 0.000 0.208 117 G HA3 -0.055 3.908 3.960 0.006 0.000 0.208 117 G C 0.876 175.619 174.900 -0.263 0.000 1.152 117 G CA -0.077 44.924 45.100 -0.166 0.000 0.789 117 G HN 0.344 nan 8.290 nan 0.000 0.531 118 R N 0.891 121.296 120.500 -0.159 0.000 2.653 118 R HA 0.122 4.466 4.340 0.006 0.000 0.269 118 R C -0.258 176.042 176.300 -0.001 0.000 1.603 118 R CA -0.378 55.644 56.100 -0.129 0.000 1.671 118 R CB 0.203 30.427 30.300 -0.127 0.000 1.300 118 R HN 0.369 nan 8.270 nan 0.000 0.668 119 N N 1.131 119.857 118.700 0.043 0.000 2.321 119 N HA 0.095 4.839 4.740 0.006 0.000 0.242 119 N C 0.903 176.480 175.510 0.112 0.000 1.141 119 N CA -0.382 52.713 53.050 0.075 0.000 0.864 119 N CB -0.104 38.421 38.487 0.064 0.000 1.100 119 N HN 0.501 nan 8.380 nan 0.000 0.510 120 I N -1.785 118.862 120.570 0.128 0.000 4.381 120 I HA -0.374 3.799 4.170 0.006 0.000 0.070 120 I C 0.208 176.393 176.117 0.114 0.000 0.586 120 I CA 1.692 63.066 61.300 0.124 0.000 1.055 120 I CB -0.834 37.234 38.000 0.114 0.000 0.943 120 I HN 0.383 nan 8.210 nan 0.000 0.171 121 I N -0.290 120.348 120.570 0.113 0.000 3.006 121 I HA 0.743 4.917 4.170 0.006 0.000 0.306 121 I C -1.344 174.831 176.117 0.097 0.000 1.250 121 I CA -0.240 61.108 61.300 0.081 0.000 0.996 121 I CB 2.150 40.197 38.000 0.079 0.000 1.261 121 I HN 0.124 nan 8.210 nan 0.000 0.442 122 A N 3.807 126.664 122.820 0.061 0.000 2.486 122 A HA 0.900 5.223 4.320 0.006 0.000 0.300 122 A C -0.869 176.734 177.584 0.032 0.000 1.048 122 A CA -0.184 51.919 52.037 0.110 0.000 0.696 122 A CB 1.650 20.785 19.000 0.225 0.000 1.278 122 A HN 0.946 nan 8.150 nan 0.000 0.405 123 G N -0.005 108.833 108.800 0.064 0.000 2.569 123 G HA2 0.557 4.521 3.960 0.006 0.000 0.300 123 G HA3 0.557 4.521 3.960 0.006 0.000 0.300 123 G C -0.328 174.632 174.900 0.101 0.000 1.269 123 G CA -0.445 44.665 45.100 0.017 0.000 0.959 123 G HN 0.867 nan 8.290 nan 0.000 0.478 124 S N -0.094 115.671 115.700 0.109 0.000 2.558 124 S HA 0.097 4.571 4.470 0.006 0.000 0.288 124 S C 0.945 175.595 174.600 0.084 0.000 1.318 124 S CA 0.402 58.677 58.200 0.125 0.000 1.056 124 S CB 1.121 64.391 63.200 0.117 0.000 0.853 124 S HN 0.760 nan 8.310 nan 0.000 0.505 125 D N -0.006 120.444 120.400 0.083 0.000 2.349 125 D HA 0.075 4.718 4.640 0.006 0.000 0.215 125 D C 0.517 176.847 176.300 0.050 0.000 1.016 125 D CA 0.081 54.123 54.000 0.070 0.000 0.870 125 D CB 0.028 40.877 40.800 0.082 0.000 0.917 125 D HN 0.410 nan 8.370 nan 0.000 0.524 126 S N -2.047 113.678 115.700 0.042 0.000 2.615 126 S HA 0.325 4.799 4.470 0.006 0.000 0.269 126 S C 0.550 175.165 174.600 0.026 0.000 1.161 126 S CA -0.604 57.615 58.200 0.031 0.000 0.817 126 S CB 1.382 64.599 63.200 0.027 0.000 1.131 126 S HN -0.189 nan 8.310 nan 0.000 0.467 127 V N 1.383 121.308 119.914 0.018 0.000 2.392 127 V HA -0.146 3.977 4.120 0.006 0.000 0.249 127 V C 2.446 178.549 176.094 0.015 0.000 1.059 127 V CA 2.544 64.852 62.300 0.014 0.000 1.051 127 V CB -1.176 30.653 31.823 0.010 0.000 0.658 127 V HN 0.900 nan 8.190 nan 0.000 0.455 128 E N 0.756 120.964 120.200 0.014 0.000 2.072 128 E HA -0.145 4.209 4.350 0.006 0.000 0.191 128 E C 2.433 179.040 176.600 0.011 0.000 0.985 128 E CA 1.591 57.997 56.400 0.010 0.000 0.801 128 E CB -0.541 29.163 29.700 0.007 0.000 0.750 128 E HN 0.764 nan 8.360 nan 0.000 0.452 129 S N 0.661 116.370 115.700 0.016 0.000 2.383 129 S HA -0.047 4.426 4.470 0.006 0.000 0.227 129 S C 2.252 176.871 174.600 0.032 0.000 1.026 129 S CA 0.814 59.022 58.200 0.015 0.000 0.981 129 S CB -0.478 62.732 63.200 0.017 0.000 0.818 129 S HN 0.286 nan 8.310 nan 0.000 0.472 130 A N 3.347 126.196 122.820 0.047 0.000 1.883 130 A HA -0.182 4.142 4.320 0.006 0.000 0.217 130 A C 2.149 179.764 177.584 0.051 0.000 1.186 130 A CA 1.863 53.942 52.037 0.070 0.000 0.624 130 A CB -0.992 18.039 19.000 0.051 0.000 0.822 130 A HN 0.536 nan 8.150 nan 0.000 0.444 131 N N -0.622 118.095 118.700 0.029 0.000 2.166 131 N HA -0.162 4.581 4.740 0.006 0.000 0.186 131 N C 1.843 177.365 175.510 0.020 0.000 1.019 131 N CA 1.479 54.541 53.050 0.021 0.000 0.856 131 N CB -0.459 38.035 38.487 0.012 0.000 0.993 131 N HN 0.654 nan 8.380 nan 0.000 0.426 132 R N 1.255 121.763 120.500 0.014 0.000 2.066 132 R HA -0.030 4.313 4.340 0.006 0.000 0.232 132 R C 1.702 178.008 176.300 0.010 0.000 1.131 132 R CA 1.209 57.312 56.100 0.006 0.000 0.955 132 R CB 0.056 30.353 30.300 -0.006 0.000 0.851 132 R HN 0.267 nan 8.270 nan 0.000 0.432 133 E N 0.308 120.510 120.200 0.002 0.000 2.077 133 E HA -0.181 4.173 4.350 0.006 0.000 0.193 133 E C 2.043 178.591 176.600 -0.087 0.000 0.989 133 E CA 1.474 57.843 56.400 -0.052 0.000 0.800 133 E CB -0.092 29.537 29.700 -0.119 0.000 0.746 133 E HN 0.394 nan 8.360 nan 0.000 0.452 134 I N 1.106 121.682 120.570 0.008 0.000 2.208 134 I HA -0.280 3.893 4.170 0.006 0.000 0.245 134 I C 2.470 178.689 176.117 0.170 0.000 1.097 134 I CA 1.047 62.423 61.300 0.128 0.000 1.363 134 I CB -0.301 37.752 38.000 0.087 0.000 1.051 134 I HN 0.093 nan 8.210 nan 0.000 0.413 135 A N 0.218 123.091 122.820 0.089 0.000 2.067 135 A HA -0.096 4.228 4.320 0.006 0.000 0.219 135 A C 2.332 179.949 177.584 0.054 0.000 1.158 135 A CA 1.026 53.107 52.037 0.074 0.000 0.661 135 A CB -0.492 18.529 19.000 0.034 0.000 0.801 135 A HN 0.422 nan 8.150 nan 0.000 0.452 136 L N -2.419 118.828 121.223 0.041 0.000 2.068 136 L HA -0.089 4.255 4.340 0.006 0.000 0.204 136 L C 2.280 179.075 176.870 -0.125 0.000 1.076 136 L CA 1.108 55.914 54.840 -0.057 0.000 0.753 136 L CB -0.175 41.835 42.059 -0.080 0.000 0.910 136 L HN 0.648 nan 8.230 nan 0.000 0.439 137 W N -1.139 120.045 121.300 -0.194 0.000 2.640 137 W HA 0.051 4.714 4.660 0.005 0.000 0.268 137 W C 0.245 176.544 176.519 -0.366 0.000 1.263 137 W CA -0.198 56.977 57.345 -0.284 0.000 1.344 137 W CB 0.094 29.329 29.460 -0.375 0.000 1.093 137 W HN -0.134 nan 8.180 nan 0.000 0.603 138 F N 0.762 120.799 119.950 0.145 0.000 2.520 138 F HA 0.363 4.893 4.527 0.006 0.000 0.322 138 F C 0.462 176.286 175.800 0.040 0.000 1.103 138 F CA -1.569 56.489 58.000 0.096 0.000 0.926 138 F CB 1.194 40.253 39.000 0.098 0.000 1.154 138 F HN -0.535 nan 8.300 nan 0.000 0.453 139 K N 3.631 124.150 120.400 0.199 0.000 2.202 139 K HA 0.213 4.536 4.320 0.006 0.000 0.264 139 K C -1.840 174.840 176.600 0.133 0.000 1.010 139 K CA -1.433 54.924 56.287 0.118 0.000 0.940 139 K CB 0.702 33.243 32.500 0.068 0.000 0.983 139 K HN 0.225 nan 8.250 nan 0.000 0.475 140 P HA -0.196 nan 4.420 nan 0.000 0.216 140 P C 0.105 177.433 177.300 0.047 0.000 1.150 140 P CA 1.434 64.567 63.100 0.055 0.000 0.843 140 P CB 0.202 31.921 31.700 0.032 0.000 0.787 141 E N -0.388 119.842 120.200 0.050 0.000 2.478 141 E HA -0.097 4.256 4.350 0.006 0.000 0.198 141 E C 1.435 178.069 176.600 0.056 0.000 1.046 141 E CA 0.606 57.030 56.400 0.041 0.000 0.870 141 E CB -0.722 28.998 29.700 0.033 0.000 0.818 141 E HN 0.463 nan 8.360 nan 0.000 0.527 142 E N 0.164 120.423 120.200 0.099 0.000 2.478 142 E HA 0.091 4.444 4.350 0.006 0.000 0.194 142 E C -0.121 176.523 176.600 0.072 0.000 1.045 142 E CA 0.052 56.541 56.400 0.148 0.000 0.868 142 E CB 0.249 30.143 29.700 0.322 0.000 0.885 142 E HN 0.237 nan 8.360 nan 0.000 0.505 143 L N 1.493 122.720 121.223 0.008 0.000 2.329 143 L HA 0.362 4.706 4.340 0.006 0.000 0.279 143 L C -0.022 176.814 176.870 -0.057 0.000 1.014 143 L CA -0.836 53.952 54.840 -0.085 0.000 0.814 143 L CB 1.605 43.595 42.059 -0.115 0.000 1.257 143 L HN -0.062 nan 8.230 nan 0.000 0.424 144 L N 1.905 123.083 121.223 -0.076 0.000 2.485 144 L HA 0.064 4.407 4.340 0.006 0.000 0.275 144 L C 1.080 177.927 176.870 -0.040 0.000 1.207 144 L CA 0.298 55.109 54.840 -0.048 0.000 0.855 144 L CB 0.886 42.914 42.059 -0.052 0.000 1.114 144 L HN 0.781 nan 8.230 nan 0.000 0.485 145 T N 0.108 114.648 114.554 -0.023 0.000 3.004 145 T HA 0.006 4.360 4.350 0.006 0.000 0.243 145 T C 0.087 174.778 174.700 -0.015 0.000 1.020 145 T CA 0.247 62.336 62.100 -0.018 0.000 1.145 145 T CB 0.111 68.973 68.868 -0.011 0.000 0.876 145 T HN 0.658 nan 8.240 nan 0.000 0.449 146 E N 1.654 121.848 120.200 -0.010 0.000 2.146 146 E HA 0.556 4.910 4.350 0.006 0.000 0.282 146 E C -1.181 175.418 176.600 -0.002 0.000 0.989 146 E CA -0.581 55.816 56.400 -0.005 0.000 0.799 146 E CB 1.280 30.980 29.700 -0.001 0.000 1.088 146 E HN -0.047 nan 8.360 nan 0.000 0.397 147 V N 4.038 123.954 119.914 0.003 0.000 2.555 147 V HA 0.398 4.521 4.120 0.006 0.000 0.302 147 V C -0.422 175.690 176.094 0.030 0.000 1.038 147 V CA -0.918 61.392 62.300 0.016 0.000 0.887 147 V CB 1.876 33.710 31.823 0.019 0.000 0.991 147 V HN 0.614 nan 8.190 nan 0.000 0.434 148 K N 5.400 125.826 120.400 0.044 0.000 2.572 148 K HA 0.471 4.794 4.320 0.006 0.000 0.244 148 K C -2.578 174.073 176.600 0.084 0.000 0.965 148 K CA -1.325 54.996 56.287 0.056 0.000 0.943 148 K CB 2.132 34.657 32.500 0.041 0.000 1.154 148 K HN 0.494 nan 8.250 nan 0.000 0.447 149 P HA 0.122 nan 4.420 nan 0.000 0.276 149 P C -0.138 177.232 177.300 0.116 0.000 1.244 149 P CA -0.587 62.611 63.100 0.164 0.000 0.801 149 P CB 0.631 32.521 31.700 0.317 0.000 1.006 150 N N 2.160 120.905 118.700 0.076 0.000 2.353 150 N HA -0.055 4.688 4.740 0.006 0.000 0.248 150 N C -1.329 174.211 175.510 0.049 0.000 1.240 150 N CA -0.701 52.371 53.050 0.038 0.000 0.862 150 N CB 0.418 38.905 38.487 -0.000 0.000 1.086 150 N HN 0.253 nan 8.380 nan 0.000 0.453 151 P HA 0.015 nan 4.420 nan 0.000 0.241 151 P C -0.067 177.251 177.300 0.029 0.000 1.191 151 P CA 0.684 63.814 63.100 0.050 0.000 0.771 151 P CB 0.311 32.035 31.700 0.039 0.000 0.929 152 N N -0.415 118.282 118.700 -0.006 0.000 2.270 152 N HA 0.150 4.894 4.740 0.006 0.000 0.198 152 N C 1.419 176.877 175.510 -0.087 0.000 1.117 152 N CA 0.139 53.169 53.050 -0.033 0.000 0.845 152 N CB 0.357 38.822 38.487 -0.036 0.000 0.980 152 N HN 0.272 nan 8.380 nan 0.000 0.486 153 L N -0.757 120.386 121.223 -0.133 0.000 2.357 153 L HA 0.164 4.507 4.340 0.006 0.000 0.211 153 L C -0.273 176.292 176.870 -0.508 0.000 1.075 153 L CA 0.600 55.225 54.840 -0.357 0.000 0.830 153 L CB 0.141 41.888 42.059 -0.520 0.000 0.996 153 L HN -0.007 nan 8.230 nan 0.000 0.467 154 Y N -0.242 120.057 120.300 -0.002 0.000 2.446 154 Y HA 0.361 4.915 4.550 0.006 0.000 0.345 154 Y C 0.260 176.163 175.900 0.005 0.000 0.984 154 Y CA -1.272 56.831 58.100 0.005 0.000 1.058 154 Y CB 1.398 39.868 38.460 0.016 0.000 1.220 154 Y HN -0.104 nan 8.280 nan 0.000 0.455 155 E N 0.000 120.309 120.200 0.182 0.000 2.725 155 E HA 0.000 4.353 4.350 0.006 0.000 0.291 155 E CA 0.000 56.462 56.400 0.103 0.000 0.976 155 E CB 0.000 29.742 29.700 0.071 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440