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 2j4q_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRLCDRDIEA WLDEGRLSIN PRPPVERING ATVDVRLGNK FRTFRGHTAA DATA SEQUENCE FIDLSGPKDE VSAALDRVMS DEIVLDEGEA FYLHPGELAL AVTLESVTLP DATA SEQUENCE ADLVGWLDGR SSLARLGLMV HVTAHRIDPG WSGCIVLAFY NSGKLPLALR DATA SEQUENCE PGMLIGALSF EPLSGPAVRP Y 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.283 176.300 -0.029 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 R N 2.749 123.228 120.500 -0.035 0.000 2.679 2 R HA 0.470 4.809 4.340 -0.002 0.000 0.268 2 R C -0.446 175.827 176.300 -0.044 0.000 1.044 2 R CA -0.364 55.709 56.100 -0.046 0.000 1.105 2 R CB 0.181 30.453 30.300 -0.045 0.000 0.989 2 R HN 0.844 nan 8.270 nan 0.000 0.447 3 L N 3.152 124.334 121.223 -0.069 0.000 2.410 3 L HA 0.079 4.418 4.340 -0.002 0.000 0.273 3 L C 1.086 177.948 176.870 -0.013 0.000 1.152 3 L CA -0.558 54.236 54.840 -0.076 0.000 0.855 3 L CB 0.082 42.021 42.059 -0.200 0.000 1.129 3 L HN 0.744 nan 8.230 nan 0.000 0.463 4 C N 0.494 119.797 119.300 0.005 0.000 2.639 4 C HA 0.156 4.615 4.460 -0.002 0.000 0.360 4 C C 1.728 176.736 174.990 0.030 0.000 1.351 4 C CA -0.368 58.661 59.018 0.018 0.000 2.408 4 C CB 0.640 28.394 27.740 0.022 0.000 2.517 4 C HN 0.951 nan 8.230 nan 0.000 0.696 5 D N 0.958 121.377 120.400 0.033 0.000 2.133 5 D HA -0.275 4.364 4.640 -0.002 0.000 0.192 5 D C 1.933 178.260 176.300 0.045 0.000 1.001 5 D CA 1.974 55.999 54.000 0.041 0.000 0.844 5 D CB -0.593 40.228 40.800 0.035 0.000 0.944 5 D HN 0.776 nan 8.370 nan 0.000 0.447 6 R N 0.406 120.933 120.500 0.044 0.000 2.091 6 R HA -0.131 4.208 4.340 -0.002 0.000 0.238 6 R C 1.499 177.845 176.300 0.077 0.000 1.136 6 R CA 1.814 57.945 56.100 0.052 0.000 0.959 6 R CB -0.171 30.157 30.300 0.046 0.000 0.856 6 R HN 0.143 nan 8.270 nan 0.000 0.437 7 D N -0.140 120.313 120.400 0.089 0.000 2.224 7 D HA -0.100 4.539 4.640 -0.002 0.000 0.205 7 D C 1.817 178.214 176.300 0.161 0.000 0.965 7 D CA 1.007 55.104 54.000 0.163 0.000 0.852 7 D CB 0.003 40.892 40.800 0.147 0.000 0.947 7 D HN 0.342 nan 8.370 nan 0.000 0.494 8 I N 1.046 121.640 120.570 0.040 0.000 2.113 8 I HA -0.237 3.932 4.170 -0.002 0.000 0.238 8 I C 2.362 178.502 176.117 0.038 0.000 1.070 8 I CA 1.041 62.327 61.300 -0.024 0.000 1.332 8 I CB -0.236 37.770 38.000 0.010 0.000 1.044 8 I HN -0.080 nan 8.210 nan 0.000 0.402 9 E N 0.803 121.035 120.200 0.053 0.000 2.108 9 E HA -0.340 4.010 4.350 -0.002 0.000 0.203 9 E C 2.240 178.884 176.600 0.073 0.000 1.022 9 E CA 1.836 58.268 56.400 0.053 0.000 0.823 9 E CB -0.225 29.503 29.700 0.046 0.000 0.744 9 E HN 0.556 nan 8.360 nan 0.000 0.456 10 A N 0.365 123.253 122.820 0.113 0.000 1.858 10 A HA -0.199 4.120 4.320 -0.002 0.000 0.216 10 A C 1.758 179.405 177.584 0.105 0.000 1.190 10 A CA 1.573 53.672 52.037 0.104 0.000 0.617 10 A CB -1.173 17.909 19.000 0.136 0.000 0.827 10 A HN 0.403 nan 8.150 nan 0.000 0.443 11 W N 0.035 121.291 121.300 -0.073 0.000 2.364 11 W HA -0.073 4.586 4.660 -0.001 0.000 0.281 11 W C 2.034 178.490 176.519 -0.105 0.000 1.219 11 W CA 1.194 58.480 57.345 -0.098 0.000 1.220 11 W CB -0.620 28.751 29.460 -0.148 0.000 1.127 11 W HN 0.256 nan 8.180 nan 0.000 0.556 12 L N -0.574 120.713 121.223 0.105 0.000 2.044 12 L HA -0.172 4.167 4.340 -0.002 0.000 0.205 12 L C 2.139 179.018 176.870 0.014 0.000 1.075 12 L CA 1.218 56.078 54.840 0.032 0.000 0.747 12 L CB -0.788 41.279 42.059 0.013 0.000 0.903 12 L HN -0.150 nan 8.230 nan 0.000 0.435 13 D N 0.173 120.581 120.400 0.013 0.000 2.144 13 D HA -0.166 4.473 4.640 -0.002 0.000 0.199 13 D C 1.819 178.100 176.300 -0.033 0.000 0.984 13 D CA 1.093 55.088 54.000 -0.008 0.000 0.834 13 D CB -0.086 40.711 40.800 -0.005 0.000 0.955 13 D HN 0.438 nan 8.370 nan 0.000 0.465 14 E N 0.037 120.202 120.200 -0.059 0.000 2.511 14 E HA 0.097 4.446 4.350 -0.002 0.000 0.196 14 E C 1.283 177.830 176.600 -0.089 0.000 1.066 14 E CA 0.497 56.834 56.400 -0.106 0.000 0.871 14 E CB 0.199 29.773 29.700 -0.209 0.000 0.863 14 E HN 0.281 nan 8.360 nan 0.000 0.520 15 G N 2.237 111.008 108.800 -0.049 0.000 2.153 15 G HA2 -0.344 3.615 3.960 -0.002 0.000 0.252 15 G HA3 -0.344 3.615 3.960 -0.002 0.000 0.252 15 G C 0.998 175.882 174.900 -0.026 0.000 0.994 15 G CA 0.559 45.639 45.100 -0.032 0.000 0.698 15 G HN 0.258 nan 8.290 nan 0.000 0.521 16 R N -1.328 119.156 120.500 -0.026 0.000 2.189 16 R HA 0.307 4.646 4.340 -0.002 0.000 0.203 16 R C 0.864 177.232 176.300 0.114 0.000 1.012 16 R CA 0.847 56.946 56.100 -0.002 0.000 1.015 16 R CB 0.214 30.421 30.300 -0.155 0.000 0.938 16 R HN 0.555 nan 8.270 nan 0.000 0.472 17 L N -0.236 121.052 121.223 0.109 0.000 2.386 17 L HA 0.461 4.800 4.340 -0.002 0.000 0.271 17 L C -1.018 175.852 176.870 -0.001 0.000 0.993 17 L CA -0.501 54.363 54.840 0.041 0.000 0.819 17 L CB 2.339 44.360 42.059 -0.063 0.000 1.294 17 L HN -0.177 nan 8.230 nan 0.000 0.414 18 S N 5.216 120.915 115.700 -0.001 0.000 2.532 18 S HA 0.789 5.258 4.470 -0.002 0.000 0.299 18 S C -1.026 173.587 174.600 0.023 0.000 1.105 18 S CA -0.553 57.650 58.200 0.004 0.000 1.018 18 S CB 0.754 63.957 63.200 0.005 0.000 1.021 18 S HN 0.592 nan 8.310 nan 0.000 0.483 19 I N 4.460 125.046 120.570 0.027 0.000 2.439 19 I HA 0.359 4.529 4.170 -0.002 0.000 0.283 19 I C -0.729 175.411 176.117 0.038 0.000 1.023 19 I CA -0.673 60.660 61.300 0.054 0.000 1.100 19 I CB 1.774 39.820 38.000 0.076 0.000 1.238 19 I HN 0.625 nan 8.210 nan 0.000 0.445 20 N N 8.664 127.384 118.700 0.034 0.000 2.443 20 N HA 0.521 5.260 4.740 -0.002 0.000 0.269 20 N C -2.824 172.700 175.510 0.023 0.000 0.985 20 N CA -1.807 51.256 53.050 0.022 0.000 0.921 20 N CB 1.938 40.431 38.487 0.010 0.000 1.195 20 N HN 0.104 nan 8.380 nan 0.000 0.492 21 P HA 0.151 nan 4.420 nan 0.000 0.274 21 P C -0.655 176.661 177.300 0.025 0.000 1.231 21 P CA -0.294 62.818 63.100 0.020 0.000 0.790 21 P CB 0.609 32.320 31.700 0.018 0.000 0.951 22 R N 2.963 123.476 120.500 0.022 0.000 2.442 22 R HA 0.229 4.569 4.340 -0.002 0.000 0.291 22 R C -1.955 174.362 176.300 0.028 0.000 1.069 22 R CA -1.369 54.746 56.100 0.025 0.000 1.022 22 R CB -0.208 30.103 30.300 0.018 0.000 0.976 22 R HN 0.390 nan 8.270 nan 0.000 0.443 23 P HA 0.225 nan 4.420 nan 0.000 0.285 23 P C -2.593 174.725 177.300 0.031 0.000 1.259 23 P CA -1.427 61.694 63.100 0.035 0.000 0.794 23 P CB 1.008 32.736 31.700 0.047 0.000 0.940 24 P HA 0.022 nan 4.420 nan 0.000 0.275 24 P C 1.065 178.380 177.300 0.025 0.000 1.270 24 P CA -0.304 62.810 63.100 0.023 0.000 0.791 24 P CB 0.792 32.504 31.700 0.019 0.000 1.089 25 V N 0.105 120.032 119.914 0.022 0.000 2.490 25 V HA -0.212 3.907 4.120 -0.002 0.000 0.250 25 V C 2.453 178.561 176.094 0.023 0.000 1.061 25 V CA 1.981 64.295 62.300 0.023 0.000 1.064 25 V CB -1.285 30.549 31.823 0.020 0.000 0.670 25 V HN 0.501 nan 8.190 nan 0.000 0.461 26 E N 0.243 120.455 120.200 0.020 0.000 2.097 26 E HA -0.202 4.147 4.350 -0.002 0.000 0.196 26 E C 2.166 178.779 176.600 0.021 0.000 1.000 26 E CA 1.271 57.682 56.400 0.018 0.000 0.804 26 E CB -0.227 29.482 29.700 0.016 0.000 0.740 26 E HN 0.480 nan 8.360 nan 0.000 0.454 27 R N -0.068 120.447 120.500 0.025 0.000 2.426 27 R HA 0.272 4.611 4.340 -0.002 0.000 0.263 27 R C -0.207 176.115 176.300 0.038 0.000 0.961 27 R CA 0.018 56.135 56.100 0.029 0.000 1.086 27 R CB 0.244 30.561 30.300 0.029 0.000 1.186 27 R HN 0.157 nan 8.270 nan 0.000 0.537 28 I N 1.033 121.626 120.570 0.038 0.000 2.411 28 I HA 0.250 4.419 4.170 -0.002 0.000 0.284 28 I C -1.071 175.068 176.117 0.036 0.000 1.012 28 I CA -0.707 60.621 61.300 0.048 0.000 1.119 28 I CB 1.704 39.736 38.000 0.053 0.000 1.261 28 I HN 0.027 nan 8.210 nan 0.000 0.448 29 N N 3.301 122.020 118.700 0.032 0.000 2.396 29 N HA 0.661 5.400 4.740 -0.002 0.000 0.275 29 N C 0.472 175.993 175.510 0.018 0.000 1.218 29 N CA -0.152 52.911 53.050 0.022 0.000 0.812 29 N CB 2.110 40.607 38.487 0.016 0.000 1.592 29 N HN 0.717 nan 8.380 nan 0.000 0.480 30 G N 1.156 109.965 108.800 0.014 0.000 3.024 30 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.339 30 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.339 30 G C 0.505 175.411 174.900 0.010 0.000 1.200 30 G CA 1.117 46.223 45.100 0.009 0.000 0.968 30 G HN 1.181 nan 8.290 nan 0.000 0.593 31 A N -0.176 122.647 122.820 0.004 0.000 2.630 31 A HA 0.687 5.006 4.320 -0.002 0.000 0.287 31 A C 0.511 178.094 177.584 -0.001 0.000 1.040 31 A CA 1.511 53.550 52.037 0.002 0.000 0.971 31 A CB 0.254 19.244 19.000 -0.017 0.000 1.241 31 A HN 2.051 nan 8.150 nan 0.000 0.558 32 T N -2.676 111.883 114.554 0.008 0.000 2.903 32 T HA 0.636 4.985 4.350 -0.002 0.000 0.299 32 T C -0.949 173.777 174.700 0.043 0.000 1.093 32 T CA -0.662 61.433 62.100 -0.009 0.000 1.002 32 T CB 1.783 70.626 68.868 -0.041 0.000 1.127 32 T HN 0.223 nan 8.240 nan 0.000 0.488 33 V N 2.486 122.438 119.914 0.062 0.000 2.370 33 V HA 0.316 4.435 4.120 -0.002 0.000 0.283 33 V C -0.114 176.002 176.094 0.037 0.000 1.023 33 V CA -0.860 61.493 62.300 0.089 0.000 0.857 33 V CB 1.225 33.160 31.823 0.187 0.000 0.985 33 V HN 0.924 nan 8.190 nan 0.000 0.443 34 D N 3.704 124.123 120.400 0.031 0.000 2.425 34 D HA 0.242 4.881 4.640 -0.002 0.000 0.247 34 D C 0.114 176.429 176.300 0.026 0.000 1.147 34 D CA 0.328 54.340 54.000 0.019 0.000 0.879 34 D CB 1.982 42.794 40.800 0.019 0.000 1.179 34 D HN 0.477 nan 8.370 nan 0.000 0.456 35 V N 0.510 120.434 119.914 0.018 0.000 2.769 35 V HA 0.683 4.802 4.120 -0.002 0.000 0.312 35 V C 0.041 176.150 176.094 0.024 0.000 1.058 35 V CA -1.020 61.293 62.300 0.023 0.000 0.952 35 V CB 2.080 33.911 31.823 0.014 0.000 1.019 35 V HN 0.289 nan 8.190 nan 0.000 0.445 36 R N 1.481 121.996 120.500 0.026 0.000 2.758 36 R HA 0.732 5.071 4.340 -0.002 0.000 0.265 36 R C -0.769 175.549 176.300 0.029 0.000 1.016 36 R CA -0.848 55.268 56.100 0.027 0.000 1.040 36 R CB 1.499 31.814 30.300 0.024 0.000 1.152 36 R HN 0.840 nan 8.270 nan 0.000 0.503 37 L N 0.919 122.165 121.223 0.039 0.000 2.349 37 L HA 0.457 4.796 4.340 -0.002 0.000 0.275 37 L C 0.374 177.245 176.870 0.001 0.000 1.115 37 L CA 0.563 55.428 54.840 0.042 0.000 0.820 37 L CB 1.164 43.277 42.059 0.090 0.000 1.135 37 L HN 0.711 nan 8.230 nan 0.000 0.445 38 G N 2.296 111.055 108.800 -0.068 0.000 2.531 38 G HA2 0.095 4.054 3.960 -0.002 0.000 0.253 38 G HA3 0.095 4.054 3.960 -0.002 0.000 0.253 38 G C -0.207 174.621 174.900 -0.120 0.000 1.439 38 G CA -0.136 44.909 45.100 -0.092 0.000 1.056 38 G HN 0.693 nan 8.290 nan 0.000 0.555 39 N N -0.864 117.768 118.700 -0.113 0.000 2.571 39 N HA 0.189 4.928 4.740 -0.002 0.000 0.298 39 N C -1.006 174.493 175.510 -0.017 0.000 1.671 39 N CA -0.210 52.843 53.050 0.005 0.000 0.900 39 N CB 0.025 38.549 38.487 0.062 0.000 1.365 39 N HN 0.363 nan 8.380 nan 0.000 0.493 40 K N 0.606 120.839 120.400 -0.278 0.000 2.581 40 K HA 0.334 4.654 4.320 -0.002 0.000 0.249 40 K C -1.464 174.886 176.600 -0.417 0.000 0.966 40 K CA -0.432 55.757 56.287 -0.163 0.000 0.811 40 K CB 1.364 33.788 32.500 -0.126 0.000 1.223 40 K HN -0.085 nan 8.250 nan 0.000 0.438 41 F N 0.788 120.699 119.950 -0.065 0.000 2.631 41 F HA 0.624 5.150 4.527 -0.001 0.000 0.328 41 F C 0.160 175.923 175.800 -0.061 0.000 1.067 41 F CA -0.887 57.028 58.000 -0.141 0.000 0.969 41 F CB 1.981 40.800 39.000 -0.303 0.000 1.332 41 F HN 0.148 nan 8.300 nan 0.000 0.490 42 R N -0.376 120.201 120.500 0.128 0.000 2.707 42 R HA 0.689 5.028 4.340 -0.002 0.000 0.272 42 R C -1.247 175.113 176.300 0.101 0.000 1.011 42 R CA -0.894 55.242 56.100 0.061 0.000 0.893 42 R CB 2.649 32.893 30.300 -0.094 0.000 1.233 42 R HN 0.830 nan 8.270 nan 0.000 0.464 43 T N -1.537 113.055 114.554 0.064 0.000 2.858 43 T HA 0.650 4.999 4.350 -0.002 0.000 0.285 43 T C -0.658 173.965 174.700 -0.129 0.000 1.052 43 T CA -0.707 61.487 62.100 0.156 0.000 1.009 43 T CB 0.937 69.978 68.868 0.290 0.000 1.241 43 T HN 0.192 nan 8.240 nan 0.000 0.542 44 F N 0.465 120.490 119.950 0.125 0.000 2.450 44 F HA 0.614 5.140 4.527 -0.002 0.000 0.332 44 F C 0.941 176.790 175.800 0.082 0.000 1.093 44 F CA -1.122 56.929 58.000 0.085 0.000 1.003 44 F CB 1.788 40.835 39.000 0.079 0.000 1.151 44 F HN 0.351 nan 8.300 nan 0.000 0.474 45 R N 1.310 121.919 120.500 0.181 0.000 2.564 45 R HA 0.265 4.604 4.340 -0.002 0.000 0.282 45 R C 1.076 177.394 176.300 0.031 0.000 1.573 45 R CA -0.366 55.809 56.100 0.126 0.000 1.588 45 R CB 0.880 31.206 30.300 0.043 0.000 1.154 45 R HN 0.965 nan 8.270 nan 0.000 0.606 46 G N 1.894 110.772 108.800 0.131 0.000 2.499 46 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.221 46 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.221 46 G C 1.291 176.202 174.900 0.017 0.000 1.109 46 G CA 0.761 45.909 45.100 0.082 0.000 0.749 46 G HN 0.733 nan 8.290 nan 0.000 0.568 47 H N 0.452 119.558 119.070 0.060 0.000 2.491 47 H HA -0.066 4.489 4.556 -0.002 0.000 0.290 47 H C 1.955 177.302 175.328 0.032 0.000 1.050 47 H CA 1.564 57.638 56.048 0.043 0.000 1.309 47 H CB -0.832 28.951 29.762 0.036 0.000 1.392 47 H HN 0.395 nan 8.280 nan 0.000 0.554 48 T N -1.806 112.562 114.554 -0.309 0.000 3.113 48 T HA 0.516 4.865 4.350 -0.002 0.000 0.256 48 T C 0.839 175.490 174.700 -0.081 0.000 1.131 48 T CA 0.184 62.186 62.100 -0.163 0.000 1.074 48 T CB 0.114 68.841 68.868 -0.236 0.000 0.944 48 T HN 0.590 nan 8.240 nan 0.000 0.516 49 A N -0.270 122.513 122.820 -0.062 0.000 2.520 49 A HA 0.878 5.197 4.320 -0.002 0.000 0.298 49 A C 0.934 178.510 177.584 -0.012 0.000 1.051 49 A CA -0.374 51.624 52.037 -0.065 0.000 0.690 49 A CB 1.001 19.940 19.000 -0.102 0.000 1.281 49 A HN 0.211 nan 8.150 nan 0.000 0.402 50 A N 1.040 123.858 122.820 -0.005 0.000 1.975 50 A HA 0.578 4.897 4.320 -0.002 0.000 0.215 50 A C 0.472 178.219 177.584 0.271 0.000 1.170 50 A CA 1.671 53.797 52.037 0.147 0.000 0.656 50 A CB -0.357 18.796 19.000 0.255 0.000 0.821 50 A HN 1.834 nan 8.150 nan 0.000 0.449 51 F N -3.880 116.078 119.950 0.013 0.000 2.877 51 F HA 0.714 5.241 4.527 -0.002 0.000 0.319 51 F C -1.336 174.473 175.800 0.014 0.000 1.174 51 F CA -1.647 56.360 58.000 0.010 0.000 0.903 51 F CB 0.881 39.884 39.000 0.005 0.000 1.357 51 F HN -0.171 nan 8.300 nan 0.000 0.472 52 I N 1.640 122.289 120.570 0.131 0.000 2.418 52 I HA 0.252 4.421 4.170 -0.002 0.000 0.287 52 I C -1.235 174.992 176.117 0.183 0.000 1.008 52 I CA -0.561 60.754 61.300 0.024 0.000 1.104 52 I CB 1.563 39.591 38.000 0.046 0.000 1.264 52 I HN 0.518 nan 8.210 nan 0.000 0.438 53 D N 7.184 127.655 120.400 0.119 0.000 2.393 53 D HA 0.244 4.883 4.640 -0.002 0.000 0.232 53 D C 0.776 177.129 176.300 0.089 0.000 1.192 53 D CA -0.023 54.088 54.000 0.185 0.000 0.882 53 D CB 0.981 41.910 40.800 0.215 0.000 1.038 53 D HN 0.428 nan 8.370 nan 0.000 0.499 54 L N 2.316 123.588 121.223 0.081 0.000 1.938 54 L HA -0.101 4.238 4.340 -0.002 0.000 0.212 54 L C 1.441 178.335 176.870 0.041 0.000 1.085 54 L CA 0.529 55.398 54.840 0.049 0.000 0.760 54 L CB -1.269 40.814 42.059 0.039 0.000 0.888 54 L HN 0.420 nan 8.230 nan 0.000 0.433 55 S N 0.280 116.004 115.700 0.039 0.000 2.952 55 S HA 0.259 4.728 4.470 -0.002 0.000 0.351 55 S C 0.227 174.847 174.600 0.033 0.000 1.211 55 S CA -0.038 58.181 58.200 0.032 0.000 1.002 55 S CB -0.423 62.795 63.200 0.031 0.000 0.702 55 S HN 0.848 nan 8.310 nan 0.000 0.495 56 G N 2.639 111.455 108.800 0.025 0.000 2.408 56 G HA2 0.188 4.147 3.960 -0.002 0.000 0.682 56 G HA3 0.188 4.147 3.960 -0.002 0.000 0.682 56 G C -3.207 171.704 174.900 0.019 0.000 1.303 56 G CA -0.667 44.447 45.100 0.022 0.000 0.966 56 G HN 0.855 nan 8.290 nan 0.000 0.560 57 P HA 0.260 nan 4.420 nan 0.000 0.266 57 P C 0.780 178.089 177.300 0.015 0.000 1.193 57 P CA 0.019 63.127 63.100 0.013 0.000 0.770 57 P CB 0.447 32.152 31.700 0.009 0.000 0.836 58 K N 1.294 121.704 120.400 0.016 0.000 2.211 58 K HA -0.156 4.163 4.320 -0.002 0.000 0.203 58 K C 1.294 177.906 176.600 0.020 0.000 1.050 58 K CA 1.827 58.127 56.287 0.021 0.000 0.945 58 K CB -0.270 32.244 32.500 0.023 0.000 0.732 58 K HN 0.626 nan 8.250 nan 0.000 0.451 59 D N 0.599 121.007 120.400 0.015 0.000 2.224 59 D HA -0.147 4.492 4.640 -0.002 0.000 0.205 59 D C 1.559 177.864 176.300 0.008 0.000 0.965 59 D CA 0.886 54.893 54.000 0.012 0.000 0.852 59 D CB 0.023 40.828 40.800 0.007 0.000 0.947 59 D HN 0.007 nan 8.370 nan 0.000 0.494 60 E N -0.034 120.171 120.200 0.008 0.000 2.385 60 E HA 0.034 4.383 4.350 -0.002 0.000 0.194 60 E C 2.057 178.659 176.600 0.004 0.000 1.013 60 E CA -0.012 56.390 56.400 0.004 0.000 0.866 60 E CB 0.461 30.163 29.700 0.004 0.000 0.832 60 E HN 0.242 nan 8.360 nan 0.000 0.500 61 V N 1.476 121.397 119.914 0.012 0.000 2.307 61 V HA -0.235 3.884 4.120 -0.002 0.000 0.245 61 V C 2.299 178.401 176.094 0.013 0.000 1.045 61 V CA 2.157 64.467 62.300 0.016 0.000 1.024 61 V CB -0.287 31.551 31.823 0.025 0.000 0.651 61 V HN 0.289 nan 8.190 nan 0.000 0.449 62 S N 0.781 116.489 115.700 0.013 0.000 2.387 62 S HA -0.077 4.392 4.470 -0.002 0.000 0.226 62 S C 2.142 176.741 174.600 -0.002 0.000 1.026 62 S CA 1.100 59.306 58.200 0.008 0.000 0.972 62 S CB -0.575 62.634 63.200 0.015 0.000 0.814 62 S HN 0.583 nan 8.310 nan 0.000 0.477 63 A N 1.859 124.677 122.820 -0.004 0.000 1.933 63 A HA 0.380 4.699 4.320 -0.002 0.000 0.218 63 A C 1.817 179.389 177.584 -0.019 0.000 1.175 63 A CA 1.338 53.368 52.037 -0.011 0.000 0.628 63 A CB -0.849 18.145 19.000 -0.009 0.000 0.814 63 A HN 0.766 nan 8.150 nan 0.000 0.444 64 A N -0.243 122.565 122.820 -0.020 0.000 3.293 64 A HA 0.561 4.881 4.320 -0.002 0.000 0.282 64 A C 0.400 177.973 177.584 -0.017 0.000 1.394 64 A CA -0.021 51.997 52.037 -0.032 0.000 1.118 64 A CB -0.816 18.157 19.000 -0.046 0.000 1.133 64 A HN 1.102 nan 8.150 nan 0.000 0.627 65 L N -2.852 118.362 121.223 -0.016 0.000 3.425 65 L HA 0.440 4.779 4.340 -0.002 0.000 0.330 65 L C -0.035 176.809 176.870 -0.043 0.000 1.317 65 L CA -0.091 54.742 54.840 -0.012 0.000 0.940 65 L CB 0.454 42.514 42.059 0.002 0.000 1.378 65 L HN 0.279 nan 8.230 nan 0.000 0.611 66 D N 0.528 120.903 120.400 -0.042 0.000 2.490 66 D HA 0.021 4.660 4.640 -0.002 0.000 0.244 66 D C 1.728 177.996 176.300 -0.053 0.000 0.979 66 D CA 0.414 54.387 54.000 -0.045 0.000 0.924 66 D CB 0.604 41.384 40.800 -0.034 0.000 1.075 66 D HN 0.427 nan 8.370 nan 0.000 0.488 67 R N 0.573 121.038 120.500 -0.058 0.000 2.070 67 R HA -0.104 4.235 4.340 -0.002 0.000 0.233 67 R C 2.519 178.766 176.300 -0.088 0.000 1.137 67 R CA 1.746 57.800 56.100 -0.076 0.000 0.945 67 R CB -0.403 29.844 30.300 -0.088 0.000 0.845 67 R HN 0.180 nan 8.270 nan 0.000 0.430 68 V N -1.495 118.380 119.914 -0.065 0.000 2.667 68 V HA 0.038 4.157 4.120 -0.002 0.000 0.252 68 V C 0.978 177.024 176.094 -0.080 0.000 1.065 68 V CA 0.809 63.092 62.300 -0.028 0.000 1.083 68 V CB -0.237 31.634 31.823 0.080 0.000 0.692 68 V HN 0.067 nan 8.190 nan 0.000 0.468 69 M N 2.625 122.131 119.600 -0.156 0.000 2.188 69 M HA 0.409 4.888 4.480 -0.002 0.000 0.357 69 M C 0.613 176.814 176.300 -0.165 0.000 1.204 69 M CA 0.254 55.380 55.300 -0.290 0.000 1.095 69 M CB 1.070 33.504 32.600 -0.276 0.000 1.604 69 M HN 0.628 nan 8.290 nan 0.000 0.464 70 S N 1.993 117.600 115.700 -0.154 0.000 2.580 70 S HA 0.109 4.578 4.470 -0.002 0.000 0.266 70 S C -0.061 174.518 174.600 -0.035 0.000 1.354 70 S CA -0.415 57.757 58.200 -0.045 0.000 1.008 70 S CB 0.514 63.722 63.200 0.013 0.000 0.898 70 S HN 0.618 nan 8.310 nan 0.000 0.555 71 D N 0.502 120.904 120.400 0.003 0.000 2.361 71 D HA 0.158 4.797 4.640 -0.002 0.000 0.239 71 D C 0.204 176.524 176.300 0.032 0.000 1.200 71 D CA 0.035 54.041 54.000 0.011 0.000 0.915 71 D CB 0.375 41.187 40.800 0.021 0.000 1.170 71 D HN 0.725 nan 8.370 nan 0.000 0.444 72 E N 0.690 120.909 120.200 0.031 0.000 2.415 72 E HA 0.120 4.469 4.350 -0.002 0.000 0.263 72 E C -0.659 175.996 176.600 0.092 0.000 0.995 72 E CA -0.067 56.364 56.400 0.051 0.000 0.915 72 E CB 0.368 30.087 29.700 0.031 0.000 0.951 72 E HN 0.309 nan 8.360 nan 0.000 0.449 73 I N 5.184 125.845 120.570 0.153 0.000 2.330 73 I HA 0.204 4.373 4.170 -0.002 0.000 0.289 73 I C -0.844 175.420 176.117 0.244 0.000 1.001 73 I CA -0.848 60.575 61.300 0.204 0.000 1.193 73 I CB 1.611 39.785 38.000 0.289 0.000 1.345 73 I HN 0.269 nan 8.210 nan 0.000 0.461 74 V N 7.534 127.555 119.914 0.178 0.000 2.378 74 V HA 0.385 4.504 4.120 -0.002 0.000 0.288 74 V C 0.062 176.251 176.094 0.158 0.000 1.016 74 V CA -0.592 61.809 62.300 0.168 0.000 0.840 74 V CB 1.744 33.627 31.823 0.100 0.000 0.994 74 V HN 0.487 nan 8.190 nan 0.000 0.431 75 L N 4.403 125.741 121.223 0.193 0.000 2.290 75 L HA 0.439 4.778 4.340 -0.002 0.000 0.284 75 L C 0.044 176.974 176.870 0.100 0.000 1.078 75 L CA -0.672 54.252 54.840 0.140 0.000 0.815 75 L CB 0.786 42.936 42.059 0.152 0.000 1.162 75 L HN 0.563 nan 8.230 nan 0.000 0.435 76 D N 3.247 123.691 120.400 0.072 0.000 2.455 76 D HA 0.051 4.690 4.640 -0.002 0.000 0.241 76 D C 0.212 176.543 176.300 0.052 0.000 1.138 76 D CA -0.030 54.003 54.000 0.055 0.000 0.877 76 D CB 0.644 41.471 40.800 0.044 0.000 1.187 76 D HN 0.479 nan 8.370 nan 0.000 0.451 77 E N 0.160 120.388 120.200 0.046 0.000 2.492 77 E HA 0.214 4.563 4.350 -0.002 0.000 0.266 77 E C 1.388 178.009 176.600 0.034 0.000 1.047 77 E CA 0.613 57.038 56.400 0.041 0.000 0.968 77 E CB 0.106 29.826 29.700 0.033 0.000 0.960 77 E HN 0.674 nan 8.360 nan 0.000 0.452 78 G N 1.059 109.876 108.800 0.029 0.000 2.184 78 G HA2 -0.353 3.606 3.960 -0.002 0.000 0.264 78 G HA3 -0.353 3.606 3.960 -0.002 0.000 0.264 78 G C -0.074 174.838 174.900 0.019 0.000 0.975 78 G CA 0.383 45.497 45.100 0.023 0.000 0.642 78 G HN 0.514 nan 8.290 nan 0.000 0.536 79 E N 0.271 120.483 120.200 0.021 0.000 2.179 79 E HA 0.653 5.002 4.350 -0.002 0.000 0.275 79 E C 0.357 176.935 176.600 -0.038 0.000 0.945 79 E CA -0.076 56.330 56.400 0.010 0.000 0.792 79 E CB 1.620 31.338 29.700 0.030 0.000 1.125 79 E HN 0.520 nan 8.360 nan 0.000 0.397 80 A N 2.871 125.616 122.820 -0.125 0.000 2.282 80 A HA 0.533 4.852 4.320 -0.002 0.000 0.319 80 A C -1.145 176.203 177.584 -0.394 0.000 1.121 80 A CA -0.440 51.400 52.037 -0.328 0.000 0.836 80 A CB 0.491 19.114 19.000 -0.627 0.000 1.146 80 A HN 0.623 nan 8.150 nan 0.000 0.494 81 F N 0.932 120.511 119.950 -0.618 0.000 2.444 81 F HA 0.619 5.145 4.527 -0.001 0.000 0.342 81 F C -1.336 174.089 175.800 -0.625 0.000 1.121 81 F CA -0.577 57.046 58.000 -0.628 0.000 0.997 81 F CB 1.014 39.404 39.000 -1.017 0.000 1.130 81 F HN 0.508 nan 8.300 nan 0.000 0.454 82 Y N 7.028 126.969 120.300 -0.598 0.000 2.367 82 Y HA 0.413 4.962 4.550 -0.001 0.000 0.342 82 Y C -0.504 175.045 175.900 -0.586 0.000 0.979 82 Y CA -0.712 57.090 58.100 -0.497 0.000 1.161 82 Y CB 1.196 39.373 38.460 -0.473 0.000 1.155 82 Y HN 0.518 nan 8.280 nan 0.000 0.503 83 L N 5.621 126.737 121.223 -0.179 0.000 2.255 83 L HA 0.357 4.696 4.340 -0.002 0.000 0.289 83 L C -0.398 176.357 176.870 -0.192 0.000 1.046 83 L CA -0.183 54.640 54.840 -0.028 0.000 0.816 83 L CB -0.187 41.961 42.059 0.148 0.000 1.197 83 L HN 0.570 nan 8.230 nan 0.000 0.427 84 H N 4.946 124.032 119.070 0.028 0.000 2.551 84 H HA 0.277 4.833 4.556 -0.002 0.000 0.358 84 H C -2.211 173.086 175.328 -0.052 0.000 1.151 84 H CA -1.953 54.088 56.048 -0.011 0.000 1.374 84 H CB 0.719 30.470 29.762 -0.019 0.000 1.473 84 H HN 0.412 nan 8.280 nan 0.000 0.574 85 P HA -0.051 nan 4.420 nan 0.000 0.256 85 P C 0.868 178.117 177.300 -0.086 0.000 1.173 85 P CA 1.420 64.490 63.100 -0.050 0.000 0.768 85 P CB 0.036 31.730 31.700 -0.008 0.000 0.758 86 G N 1.910 110.550 108.800 -0.267 0.000 2.175 86 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.244 86 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.244 86 G C 0.055 174.889 174.900 -0.110 0.000 0.982 86 G CA -0.404 44.559 45.100 -0.228 0.000 0.641 86 G HN 0.473 nan 8.290 nan 0.000 0.527 87 E N -0.249 119.890 120.200 -0.103 0.000 2.266 87 E HA 0.589 4.938 4.350 -0.002 0.000 0.277 87 E C -0.168 176.525 176.600 0.155 0.000 1.018 87 E CA -0.746 55.705 56.400 0.086 0.000 0.840 87 E CB 2.101 31.900 29.700 0.164 0.000 1.082 87 E HN 0.380 nan 8.360 nan 0.000 0.395 88 L N 1.698 123.086 121.223 0.277 0.000 2.296 88 L HA 0.635 4.974 4.340 -0.002 0.000 0.286 88 L C -0.991 176.137 176.870 0.430 0.000 1.023 88 L CA -0.292 54.747 54.840 0.332 0.000 0.812 88 L CB 1.284 43.410 42.059 0.111 0.000 1.223 88 L HN 0.531 nan 8.230 nan 0.000 0.421 89 A N 5.413 128.493 122.820 0.433 0.000 2.469 89 A HA 0.843 5.162 4.320 -0.002 0.000 0.299 89 A C -1.576 176.131 177.584 0.205 0.000 1.098 89 A CA -0.702 51.588 52.037 0.421 0.000 0.737 89 A CB 1.336 20.613 19.000 0.463 0.000 1.312 89 A HN 0.695 nan 8.150 nan 0.000 0.414 90 L N 0.671 121.947 121.223 0.088 0.000 2.329 90 L HA 0.821 5.160 4.340 -0.002 0.000 0.279 90 L C 0.385 177.121 176.870 -0.223 0.000 1.014 90 L CA -0.424 54.351 54.840 -0.109 0.000 0.814 90 L CB 1.687 43.698 42.059 -0.080 0.000 1.257 90 L HN 0.962 nan 8.230 nan 0.000 0.424 91 A N 2.563 125.125 122.820 -0.431 0.000 2.566 91 A HA 0.907 5.226 4.320 -0.002 0.000 0.291 91 A C -1.561 175.763 177.584 -0.434 0.000 1.278 91 A CA -0.594 51.099 52.037 -0.573 0.000 0.711 91 A CB 2.083 20.695 19.000 -0.648 0.000 1.332 91 A HN 0.378 nan 8.150 nan 0.000 0.478 92 V N 0.374 120.049 119.914 -0.399 0.000 2.932 92 V HA 0.591 4.710 4.120 -0.002 0.000 0.307 92 V C -0.043 175.952 176.094 -0.164 0.000 1.147 92 V CA 0.151 62.310 62.300 -0.236 0.000 0.951 92 V CB 2.277 33.985 31.823 -0.191 0.000 1.031 92 V HN 1.459 nan 8.190 nan 0.000 0.426 93 T N 3.620 118.117 114.554 -0.095 0.000 2.926 93 T HA 0.190 4.539 4.350 -0.002 0.000 0.307 93 T C 0.981 175.662 174.700 -0.030 0.000 1.059 93 T CA 0.238 62.313 62.100 -0.042 0.000 1.122 93 T CB 0.955 69.813 68.868 -0.017 0.000 0.972 93 T HN 0.742 nan 8.240 nan 0.000 0.545 94 L N 0.561 121.776 121.223 -0.014 0.000 2.056 94 L HA 0.198 4.537 4.340 -0.002 0.000 0.207 94 L C 0.755 177.631 176.870 0.010 0.000 1.078 94 L CA 1.528 56.365 54.840 -0.005 0.000 0.749 94 L CB -1.107 40.956 42.059 0.006 0.000 0.901 94 L HN 0.734 nan 8.230 nan 0.000 0.433 95 E N 0.324 120.538 120.200 0.023 0.000 2.338 95 E HA 0.234 4.583 4.350 -0.002 0.000 0.272 95 E C -0.048 176.584 176.600 0.052 0.000 1.029 95 E CA 0.102 56.525 56.400 0.038 0.000 0.872 95 E CB 0.817 30.547 29.700 0.050 0.000 1.015 95 E HN 0.227 nan 8.360 nan 0.000 0.417 96 S N 1.627 117.358 115.700 0.051 0.000 2.601 96 S HA 0.490 4.959 4.470 -0.002 0.000 0.271 96 S C -0.756 173.897 174.600 0.089 0.000 1.305 96 S CA -0.670 57.568 58.200 0.064 0.000 1.022 96 S CB 0.510 63.722 63.200 0.020 0.000 0.940 96 S HN 0.258 nan 8.310 nan 0.000 0.525 97 V N 3.445 123.437 119.914 0.129 0.000 2.668 97 V HA 0.438 4.558 4.120 -0.002 0.000 0.304 97 V C -0.710 175.462 176.094 0.130 0.000 1.071 97 V CA -0.650 61.753 62.300 0.172 0.000 0.894 97 V CB 2.218 34.201 31.823 0.267 0.000 1.008 97 V HN 0.962 nan 8.190 nan 0.000 0.425 98 T N 6.523 121.125 114.554 0.079 0.000 2.815 98 T HA 0.639 4.988 4.350 -0.002 0.000 0.289 98 T C -0.500 174.247 174.700 0.080 0.000 1.000 98 T CA -0.312 61.806 62.100 0.031 0.000 0.958 98 T CB 0.880 69.734 68.868 -0.022 0.000 0.944 98 T HN 0.330 nan 8.240 nan 0.000 0.442 99 L N 5.783 127.077 121.223 0.119 0.000 2.325 99 L HA 0.544 4.883 4.340 -0.002 0.000 0.278 99 L C -1.871 175.072 176.870 0.122 0.000 1.023 99 L CA -2.375 52.548 54.840 0.140 0.000 0.811 99 L CB 1.788 43.961 42.059 0.191 0.000 1.249 99 L HN 0.350 nan 8.230 nan 0.000 0.431 100 P HA 0.107 nan 4.420 nan 0.000 0.279 100 P C -0.023 177.358 177.300 0.135 0.000 1.282 100 P CA -0.460 62.717 63.100 0.128 0.000 0.788 100 P CB 0.915 32.710 31.700 0.159 0.000 1.139 101 A N 0.166 123.054 122.820 0.114 0.000 2.209 101 A HA -0.075 4.244 4.320 -0.002 0.000 0.212 101 A C 0.903 178.557 177.584 0.117 0.000 1.158 101 A CA 1.278 53.380 52.037 0.109 0.000 0.742 101 A CB -1.071 17.979 19.000 0.083 0.000 0.790 101 A HN 0.641 nan 8.150 nan 0.000 0.472 102 D N -1.590 118.899 120.400 0.148 0.000 2.720 102 D HA 0.380 5.019 4.640 -0.002 0.000 0.285 102 D C -0.463 175.949 176.300 0.185 0.000 1.359 102 D CA -0.220 53.876 54.000 0.159 0.000 0.818 102 D CB -0.172 40.732 40.800 0.173 0.000 1.108 102 D HN 0.169 nan 8.370 nan 0.000 0.474 103 L N 0.151 121.464 121.223 0.150 0.000 2.445 103 L HA 0.599 4.938 4.340 -0.002 0.000 0.262 103 L C -1.763 175.162 176.870 0.092 0.000 0.974 103 L CA -1.021 53.866 54.840 0.079 0.000 0.822 103 L CB 2.394 44.479 42.059 0.043 0.000 1.339 103 L HN -0.092 nan 8.230 nan 0.000 0.409 104 V N 3.606 123.558 119.914 0.064 0.000 2.604 104 V HA 0.907 5.026 4.120 -0.002 0.000 0.305 104 V C 0.107 176.228 176.094 0.044 0.000 1.043 104 V CA 0.052 62.385 62.300 0.054 0.000 0.888 104 V CB 1.820 33.657 31.823 0.024 0.000 0.995 104 V HN 0.890 nan 8.190 nan 0.000 0.429 105 G N 4.385 113.193 108.800 0.014 0.000 2.389 105 G HA2 0.602 4.561 3.960 -0.002 0.000 0.317 105 G HA3 0.602 4.561 3.960 -0.002 0.000 0.317 105 G C -0.808 173.971 174.900 -0.202 0.000 1.137 105 G CA 0.104 45.117 45.100 -0.145 0.000 0.870 105 G HN 1.590 nan 8.290 nan 0.000 0.496 106 W N 3.295 124.426 121.300 -0.281 0.000 2.471 106 W HA 0.657 5.316 4.660 -0.002 0.000 0.318 106 W C -1.519 174.878 176.519 -0.204 0.000 1.034 106 W CA -1.257 55.975 57.345 -0.189 0.000 1.224 106 W CB 1.092 30.454 29.460 -0.163 0.000 1.335 106 W HN 0.633 nan 8.180 nan 0.000 0.452 107 L N 4.301 125.446 121.223 -0.129 0.000 2.272 107 L HA 0.549 4.888 4.340 -0.002 0.000 0.289 107 L C -0.636 176.267 176.870 0.054 0.000 1.032 107 L CA -0.742 54.035 54.840 -0.106 0.000 0.810 107 L CB 1.190 43.147 42.059 -0.169 0.000 1.205 107 L HN 0.601 nan 8.230 nan 0.000 0.422 108 D N 3.789 124.210 120.400 0.035 0.000 2.185 108 D HA 0.423 5.062 4.640 -0.002 0.000 0.247 108 D C 0.113 176.443 176.300 0.049 0.000 1.027 108 D CA -0.218 53.843 54.000 0.101 0.000 0.861 108 D CB 2.011 42.835 40.800 0.040 0.000 1.202 108 D HN 0.725 nan 8.370 nan 0.000 0.453 109 G N 1.028 109.872 108.800 0.073 0.000 2.684 109 G HA2 0.167 4.126 3.960 -0.002 0.000 0.255 109 G HA3 0.167 4.126 3.960 -0.002 0.000 0.255 109 G C 0.073 175.001 174.900 0.047 0.000 1.219 109 G CA -0.528 44.613 45.100 0.068 0.000 0.901 109 G HN 0.354 nan 8.290 nan 0.000 0.548 110 R N 0.029 120.551 120.500 0.036 0.000 2.340 110 R HA 0.220 4.559 4.340 -0.002 0.000 0.300 110 R C 1.318 177.630 176.300 0.019 0.000 1.069 110 R CA -0.067 56.045 56.100 0.020 0.000 0.984 110 R CB 1.355 31.661 30.300 0.010 0.000 1.003 110 R HN 0.517 nan 8.270 nan 0.000 0.459 111 S N 1.397 117.106 115.700 0.014 0.000 2.399 111 S HA -0.153 4.316 4.470 -0.002 0.000 0.231 111 S C 1.883 176.488 174.600 0.010 0.000 1.022 111 S CA 1.883 60.092 58.200 0.014 0.000 0.983 111 S CB 0.019 63.224 63.200 0.008 0.000 0.803 111 S HN 0.769 nan 8.310 nan 0.000 0.480 112 S N 1.209 116.912 115.700 0.004 0.000 2.406 112 S HA 0.106 4.575 4.470 -0.002 0.000 0.228 112 S C 1.862 176.459 174.600 -0.004 0.000 1.020 112 S CA 0.684 58.884 58.200 -0.000 0.000 0.965 112 S CB -0.651 62.548 63.200 -0.002 0.000 0.798 112 S HN 0.552 nan 8.310 nan 0.000 0.488 113 L N 1.170 122.388 121.223 -0.008 0.000 2.156 113 L HA 0.087 4.426 4.340 -0.002 0.000 0.208 113 L C 3.169 180.033 176.870 -0.009 0.000 1.095 113 L CA 1.078 55.906 54.840 -0.020 0.000 0.770 113 L CB -0.945 41.092 42.059 -0.036 0.000 0.914 113 L HN 0.467 nan 8.230 nan 0.000 0.439 114 A N 0.318 123.144 122.820 0.009 0.000 1.969 114 A HA -0.174 4.145 4.320 -0.002 0.000 0.218 114 A C 2.354 179.949 177.584 0.018 0.000 1.169 114 A CA 1.137 53.188 52.037 0.024 0.000 0.635 114 A CB -0.437 18.587 19.000 0.039 0.000 0.810 114 A HN 0.309 nan 8.150 nan 0.000 0.445 115 R N -0.764 119.743 120.500 0.011 0.000 2.193 115 R HA 0.009 4.348 4.340 -0.002 0.000 0.229 115 R C 0.847 177.149 176.300 0.003 0.000 1.110 115 R CA 1.023 57.128 56.100 0.008 0.000 0.988 115 R CB -0.291 30.012 30.300 0.005 0.000 0.871 115 R HN 0.509 nan 8.270 nan 0.000 0.458 116 L N -1.209 120.011 121.223 -0.004 0.000 2.700 116 L HA 0.301 4.640 4.340 -0.002 0.000 0.234 116 L C 1.124 177.986 176.870 -0.014 0.000 1.156 116 L CA 0.222 55.056 54.840 -0.010 0.000 0.946 116 L CB 0.866 42.914 42.059 -0.019 0.000 1.216 116 L HN 0.369 nan 8.230 nan 0.000 0.493 117 G N 0.186 108.984 108.800 -0.003 0.000 2.259 117 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.217 117 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.217 117 G C -0.006 174.898 174.900 0.007 0.000 1.001 117 G CA -0.397 44.703 45.100 -0.001 0.000 0.627 117 G HN 0.105 nan 8.290 nan 0.000 0.501 118 L N 2.851 124.069 121.223 -0.008 0.000 2.638 118 L HA 0.565 4.904 4.340 -0.002 0.000 0.273 118 L C 0.858 177.773 176.870 0.075 0.000 1.147 118 L CA 0.493 55.332 54.840 -0.002 0.000 0.941 118 L CB -0.081 41.934 42.059 -0.074 0.000 1.251 118 L HN 0.310 nan 8.230 nan 0.000 0.479 119 M N 5.601 125.290 119.600 0.148 0.000 2.105 119 M HA 0.240 4.719 4.480 -0.002 0.000 0.350 119 M C -0.407 176.043 176.300 0.250 0.000 1.308 119 M CA -0.326 55.085 55.300 0.186 0.000 1.108 119 M CB 1.309 34.048 32.600 0.231 0.000 1.622 119 M HN 0.428 nan 8.290 nan 0.000 0.468 120 V N 4.897 124.948 119.914 0.227 0.000 2.439 120 V HA 0.230 4.349 4.120 -0.002 0.000 0.282 120 V C 0.239 176.413 176.094 0.133 0.000 1.039 120 V CA -0.455 62.007 62.300 0.269 0.000 0.913 120 V CB 0.815 32.844 31.823 0.343 0.000 0.983 120 V HN 0.816 nan 8.190 nan 0.000 0.460 121 H N 4.071 123.115 119.070 -0.043 0.000 3.010 121 H HA -0.121 4.434 4.556 -0.001 0.000 0.257 121 H C 0.352 175.506 175.328 -0.291 0.000 0.791 121 H CA 1.942 57.897 56.048 -0.156 0.000 1.444 121 H CB 0.348 29.991 29.762 -0.198 0.000 1.227 121 H HN 0.723 nan 8.280 nan 0.000 0.526 122 V N 3.488 123.402 119.914 0.001 0.000 3.547 122 V HA -0.132 3.987 4.120 -0.002 0.000 0.259 122 V C 1.813 177.887 176.094 -0.035 0.000 1.814 122 V CA 1.021 63.241 62.300 -0.132 0.000 1.077 122 V CB -0.364 31.462 31.823 0.006 0.000 0.964 122 V HN 0.883 nan 8.190 nan 0.000 0.334 123 T N -0.492 114.072 114.554 0.017 0.000 3.051 123 T HA 0.558 4.907 4.350 -0.002 0.000 0.255 123 T C 0.477 175.223 174.700 0.078 0.000 1.085 123 T CA 0.979 63.096 62.100 0.027 0.000 1.109 123 T CB 0.221 69.062 68.868 -0.045 0.000 0.921 123 T HN 1.086 nan 8.240 nan 0.000 0.488 124 A N -0.290 122.608 122.820 0.131 0.000 2.414 124 A HA 0.682 5.001 4.320 -0.002 0.000 0.306 124 A C -0.113 177.214 177.584 -0.428 0.000 1.054 124 A CA -0.694 51.298 52.037 -0.075 0.000 0.724 124 A CB 0.974 19.961 19.000 -0.021 0.000 1.267 124 A HN 0.466 nan 8.150 nan 0.000 0.418 125 H N 0.692 119.658 119.070 -0.174 0.000 2.885 125 H HA 0.189 4.744 4.556 -0.002 0.000 0.260 125 H C 0.381 175.569 175.328 -0.234 0.000 0.985 125 H CA 0.170 56.100 56.048 -0.196 0.000 1.210 125 H CB 0.695 30.383 29.762 -0.125 0.000 1.466 125 H HN 0.599 nan 8.280 nan 0.000 0.493 126 R N 1.974 122.396 120.500 -0.131 0.000 2.221 126 R HA 0.212 4.551 4.340 -0.002 0.000 0.327 126 R C -0.745 175.415 176.300 -0.233 0.000 1.033 126 R CA -0.463 55.555 56.100 -0.138 0.000 0.887 126 R CB 0.439 30.690 30.300 -0.082 0.000 1.057 126 R HN -0.027 nan 8.270 nan 0.000 0.455 127 I N 4.100 124.535 120.570 -0.224 0.000 2.315 127 I HA 0.198 4.367 4.170 -0.002 0.000 0.291 127 I C 0.235 176.285 176.117 -0.112 0.000 1.006 127 I CA -0.509 60.626 61.300 -0.275 0.000 1.265 127 I CB 1.062 38.930 38.000 -0.221 0.000 1.387 127 I HN 0.482 nan 8.210 nan 0.000 0.475 128 D N 8.205 128.542 120.400 -0.105 0.000 2.339 128 D HA 0.222 4.861 4.640 -0.002 0.000 0.245 128 D C -2.193 174.188 176.300 0.135 0.000 1.115 128 D CA -0.929 53.097 54.000 0.044 0.000 0.917 128 D CB 1.127 42.004 40.800 0.129 0.000 1.192 128 D HN 0.269 nan 8.370 nan 0.000 0.428 129 P HA 0.021 nan 4.420 nan 0.000 0.263 129 P C 0.789 178.210 177.300 0.202 0.000 1.195 129 P CA 0.395 63.589 63.100 0.158 0.000 0.762 129 P CB 0.708 32.487 31.700 0.132 0.000 0.799 130 G N 2.637 111.548 108.800 0.186 0.000 2.258 130 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.233 130 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.233 130 G C 0.037 175.050 174.900 0.189 0.000 1.006 130 G CA -0.249 44.968 45.100 0.194 0.000 0.620 130 G HN 0.622 nan 8.290 nan 0.000 0.511 131 W N 2.064 123.356 121.300 -0.014 0.000 2.293 131 W HA 0.483 5.142 4.660 -0.001 0.000 0.342 131 W C -0.185 176.303 176.519 -0.052 0.000 1.274 131 W CA 1.159 58.398 57.345 -0.176 0.000 1.290 131 W CB 0.779 30.054 29.460 -0.308 0.000 1.176 131 W HN 0.441 nan 8.180 nan 0.000 0.570 132 S N 4.222 119.261 115.700 -1.102 0.000 2.750 132 S HA 0.674 5.143 4.470 -0.002 0.000 0.276 132 S C -0.388 173.552 174.600 -1.099 0.000 1.165 132 S CA 0.309 58.029 58.200 -0.800 0.000 1.047 132 S CB 0.438 63.414 63.200 -0.373 0.000 1.056 132 S HN 1.103 nan 8.310 nan 0.000 0.481 133 G N 2.145 110.530 108.800 -0.692 0.000 2.356 133 G HA2 0.236 4.195 3.960 -0.002 0.000 0.300 133 G HA3 0.236 4.195 3.960 -0.002 0.000 0.300 133 G C -0.631 174.388 174.900 0.199 0.000 1.331 133 G CA -0.421 44.510 45.100 -0.283 0.000 0.905 133 G HN 0.864 nan 8.290 nan 0.000 0.587 134 C N -0.315 119.097 119.300 0.187 0.000 2.727 134 C HA 0.439 4.898 4.460 -0.002 0.000 0.401 134 C C 1.072 176.249 174.990 0.311 0.000 1.294 134 C CA 0.206 59.346 59.018 0.203 0.000 2.134 134 C CB -0.753 27.040 27.740 0.088 0.000 2.724 134 C HN 0.472 nan 8.230 nan 0.000 0.677 135 I N 2.297 122.928 120.570 0.101 0.000 2.321 135 I HA 0.204 4.373 4.170 -0.002 0.000 0.291 135 I C -0.005 176.045 176.117 -0.112 0.000 0.998 135 I CA -0.209 61.045 61.300 -0.078 0.000 1.227 135 I CB 0.852 38.754 38.000 -0.162 0.000 1.368 135 I HN 0.336 nan 8.210 nan 0.000 0.466 136 V N 7.694 127.529 119.914 -0.131 0.000 2.599 136 V HA 0.059 4.178 4.120 -0.002 0.000 0.300 136 V C 0.311 176.290 176.094 -0.191 0.000 1.034 136 V CA 0.199 62.413 62.300 -0.143 0.000 1.115 136 V CB 0.540 32.306 31.823 -0.094 0.000 0.934 136 V HN 0.454 nan 8.190 nan 0.000 0.485 137 L N 4.524 125.579 121.223 -0.280 0.000 2.341 137 L HA 0.744 5.083 4.340 -0.002 0.000 0.278 137 L C 0.141 176.709 176.870 -0.504 0.000 1.005 137 L CA -0.564 54.035 54.840 -0.402 0.000 0.818 137 L CB 1.794 43.488 42.059 -0.609 0.000 1.259 137 L HN 0.701 nan 8.230 nan 0.000 0.418 138 A N 4.202 126.831 122.820 -0.319 0.000 2.256 138 A HA 0.695 5.014 4.320 -0.002 0.000 0.317 138 A C -0.815 176.673 177.584 -0.159 0.000 1.318 138 A CA -0.336 51.551 52.037 -0.250 0.000 0.894 138 A CB 0.075 18.955 19.000 -0.201 0.000 1.165 138 A HN 0.565 nan 8.150 nan 0.000 0.525 139 F N 1.096 121.103 119.950 0.096 0.000 2.377 139 F HA 0.542 5.068 4.527 -0.002 0.000 0.328 139 F C -0.143 175.782 175.800 0.207 0.000 1.094 139 F CA -0.538 57.536 58.000 0.123 0.000 1.093 139 F CB 1.336 40.400 39.000 0.107 0.000 1.214 139 F HN 0.601 nan 8.300 nan 0.000 0.518 140 Y N 2.289 122.739 120.300 0.251 0.000 2.362 140 Y HA 0.280 4.829 4.550 -0.002 0.000 0.326 140 Y C -1.061 174.902 175.900 0.105 0.000 1.083 140 Y CA -1.300 56.884 58.100 0.141 0.000 1.073 140 Y CB 1.045 39.547 38.460 0.071 0.000 1.211 140 Y HN 0.534 nan 8.280 nan 0.000 0.433 141 N N 2.789 121.226 118.700 -0.438 0.000 2.406 141 N HA 0.131 4.870 4.740 -0.002 0.000 0.251 141 N C -0.018 175.195 175.510 -0.495 0.000 1.069 141 N CA 0.478 53.334 53.050 -0.325 0.000 0.947 141 N CB 1.134 39.500 38.487 -0.202 0.000 1.111 141 N HN 0.657 nan 8.380 nan 0.000 0.497 142 S N 0.962 116.546 115.700 -0.193 0.000 2.554 142 S HA 0.330 4.799 4.470 -0.002 0.000 0.226 142 S C 0.860 175.446 174.600 -0.023 0.000 0.980 142 S CA -0.490 57.678 58.200 -0.054 0.000 0.939 142 S CB 0.138 63.425 63.200 0.145 0.000 0.832 142 S HN 0.440 nan 8.310 nan 0.000 0.486 143 G N 1.196 109.966 108.800 -0.049 0.000 2.557 143 G HA2 0.438 4.398 3.960 -0.002 0.000 0.302 143 G HA3 0.438 4.398 3.960 -0.002 0.000 0.302 143 G C 0.474 175.359 174.900 -0.025 0.000 1.311 143 G CA -0.704 44.382 45.100 -0.024 0.000 1.030 143 G HN 0.063 nan 8.290 nan 0.000 0.509 144 K N -1.155 119.239 120.400 -0.011 0.000 2.076 144 K HA 0.076 4.395 4.320 -0.002 0.000 0.204 144 K C 0.719 177.318 176.600 -0.002 0.000 1.051 144 K CA 0.574 56.858 56.287 -0.005 0.000 0.949 144 K CB -0.375 32.124 32.500 -0.001 0.000 0.726 144 K HN 0.179 nan 8.250 nan 0.000 0.443 145 L N 1.291 122.511 121.223 -0.004 0.000 2.375 145 L HA 0.283 4.622 4.340 -0.002 0.000 0.268 145 L C -2.344 174.524 176.870 -0.003 0.000 1.058 145 L CA -2.139 52.704 54.840 0.004 0.000 0.803 145 L CB 0.259 42.319 42.059 0.001 0.000 1.212 145 L HN -0.078 nan 8.230 nan 0.000 0.451 146 P HA 0.253 nan 4.420 nan 0.000 0.272 146 P C -1.233 176.036 177.300 -0.052 0.000 1.230 146 P CA -0.161 62.900 63.100 -0.064 0.000 0.788 146 P CB 0.452 32.083 31.700 -0.116 0.000 0.949 147 L N 1.040 122.211 121.223 -0.086 0.000 2.349 147 L HA 0.627 4.966 4.340 -0.002 0.000 0.278 147 L C 0.185 176.992 176.870 -0.105 0.000 0.996 147 L CA -1.041 53.754 54.840 -0.075 0.000 0.825 147 L CB 1.714 43.715 42.059 -0.097 0.000 1.243 147 L HN 0.306 nan 8.230 nan 0.000 0.412 148 A N 5.475 128.229 122.820 -0.110 0.000 2.309 148 A HA 0.697 5.016 4.320 -0.002 0.000 0.290 148 A C -0.455 177.006 177.584 -0.205 0.000 1.206 148 A CA -0.267 51.599 52.037 -0.284 0.000 0.850 148 A CB 0.132 18.968 19.000 -0.274 0.000 1.118 148 A HN 0.677 nan 8.150 nan 0.000 0.523 149 L N 3.479 124.581 121.223 -0.202 0.000 2.313 149 L HA 0.557 4.896 4.340 -0.002 0.000 0.283 149 L C 0.209 177.043 176.870 -0.060 0.000 1.013 149 L CA -0.370 54.407 54.840 -0.105 0.000 0.816 149 L CB 1.570 43.593 42.059 -0.060 0.000 1.236 149 L HN 0.748 nan 8.230 nan 0.000 0.419 150 R N 3.173 123.666 120.500 -0.011 0.000 2.534 150 R HA 0.454 4.793 4.340 -0.002 0.000 0.301 150 R C -2.591 173.762 176.300 0.088 0.000 0.961 150 R CA -2.032 54.084 56.100 0.027 0.000 0.871 150 R CB 1.707 32.004 30.300 -0.006 0.000 1.170 150 R HN 0.266 nan 8.270 nan 0.000 0.446 151 P HA -0.042 nan 4.420 nan 0.000 0.262 151 P C 0.668 178.006 177.300 0.064 0.000 1.182 151 P CA 1.056 64.226 63.100 0.117 0.000 0.761 151 P CB 0.655 32.429 31.700 0.125 0.000 0.795 152 G N 2.221 111.049 108.800 0.048 0.000 2.259 152 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.217 152 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.217 152 G C 0.247 175.163 174.900 0.027 0.000 1.001 152 G CA 0.172 45.291 45.100 0.032 0.000 0.627 152 G HN 0.666 nan 8.290 nan 0.000 0.501 153 M N 1.123 120.740 119.600 0.028 0.000 2.240 153 M HA 0.631 5.110 4.480 -0.002 0.000 0.317 153 M C 0.468 176.779 176.300 0.018 0.000 1.087 153 M CA -0.040 55.270 55.300 0.016 0.000 1.176 153 M CB 0.382 32.984 32.600 0.004 0.000 1.439 153 M HN 0.061 nan 8.290 nan 0.000 0.452 154 L N 2.325 123.555 121.223 0.012 0.000 2.410 154 L HA 0.139 4.478 4.340 -0.002 0.000 0.273 154 L C 0.573 177.452 176.870 0.015 0.000 1.152 154 L CA -0.046 54.803 54.840 0.015 0.000 0.855 154 L CB 0.712 42.777 42.059 0.010 0.000 1.129 154 L HN 0.807 nan 8.230 nan 0.000 0.463 155 I N 1.116 121.705 120.570 0.031 0.000 4.439 155 I HA 0.444 4.613 4.170 -0.002 0.000 0.331 155 I C 0.535 176.688 176.117 0.060 0.000 1.345 155 I CA 0.197 61.529 61.300 0.053 0.000 1.193 155 I CB 0.732 38.799 38.000 0.112 0.000 1.221 155 I HN 0.608 nan 8.210 nan 0.000 0.429 156 G N 0.224 109.045 108.800 0.034 0.000 2.349 156 G HA2 0.677 4.636 3.960 -0.002 0.000 0.294 156 G HA3 0.677 4.636 3.960 -0.002 0.000 0.294 156 G C -1.978 172.920 174.900 -0.003 0.000 1.380 156 G CA -0.062 45.050 45.100 0.020 0.000 0.811 156 G HN 0.326 nan 8.290 nan 0.000 0.519 157 A N -0.262 122.543 122.820 -0.026 0.000 2.408 157 A HA 0.757 5.076 4.320 -0.002 0.000 0.295 157 A C -1.162 176.355 177.584 -0.111 0.000 1.040 157 A CA -0.393 51.614 52.037 -0.049 0.000 0.707 157 A CB 1.381 20.358 19.000 -0.039 0.000 1.235 157 A HN 0.893 nan 8.150 nan 0.000 0.418 158 L N 2.828 123.952 121.223 -0.165 0.000 2.287 158 L HA 0.616 4.955 4.340 -0.002 0.000 0.287 158 L C 0.499 177.041 176.870 -0.547 0.000 1.022 158 L CA -0.267 54.353 54.840 -0.366 0.000 0.814 158 L CB 1.796 43.644 42.059 -0.352 0.000 1.217 158 L HN 0.911 nan 8.230 nan 0.000 0.420 159 S N 2.984 118.306 115.700 -0.630 0.000 2.638 159 S HA 0.770 5.239 4.470 -0.002 0.000 0.302 159 S C -0.940 173.178 174.600 -0.803 0.000 1.096 159 S CA -0.616 57.241 58.200 -0.572 0.000 0.953 159 S CB 1.827 64.876 63.200 -0.252 0.000 1.107 159 S HN 0.289 nan 8.310 nan 0.000 0.503 160 F N 0.141 120.006 119.950 -0.141 0.000 2.561 160 F HA 0.599 5.126 4.527 -0.001 0.000 0.313 160 F C -0.106 175.558 175.800 -0.227 0.000 1.126 160 F CA -0.563 57.320 58.000 -0.195 0.000 0.918 160 F CB 2.195 41.030 39.000 -0.275 0.000 1.199 160 F HN 0.813 nan 8.300 nan 0.000 0.444 161 E N 4.512 124.698 120.200 -0.022 0.000 2.244 161 E HA 0.496 4.845 4.350 -0.002 0.000 0.260 161 E C -2.933 173.624 176.600 -0.071 0.000 0.884 161 E CA -2.489 53.872 56.400 -0.065 0.000 0.777 161 E CB 2.106 31.778 29.700 -0.048 0.000 1.197 161 E HN 0.137 nan 8.360 nan 0.000 0.416 162 P HA 0.051 nan 4.420 nan 0.000 0.271 162 P C -0.549 176.775 177.300 0.039 0.000 1.216 162 P CA 0.076 63.169 63.100 -0.011 0.000 0.776 162 P CB 0.541 32.280 31.700 0.066 0.000 0.881 163 L N 1.379 122.645 121.223 0.071 0.000 2.479 163 L HA 0.198 4.537 4.340 -0.002 0.000 0.249 163 L C 1.761 178.672 176.870 0.068 0.000 1.178 163 L CA -0.207 54.671 54.840 0.062 0.000 0.811 163 L CB 0.114 42.214 42.059 0.068 0.000 1.187 163 L HN 0.385 nan 8.230 nan 0.000 0.480 164 S N -1.405 114.327 115.700 0.053 0.000 2.515 164 S HA 0.214 4.683 4.470 -0.002 0.000 0.231 164 S C 0.569 175.201 174.600 0.053 0.000 0.987 164 S CA 0.206 58.435 58.200 0.048 0.000 0.936 164 S CB -0.184 63.038 63.200 0.036 0.000 0.766 164 S HN 0.902 nan 8.310 nan 0.000 0.528 165 G N 1.016 109.852 108.800 0.060 0.000 2.451 165 G HA2 0.497 4.456 3.960 -0.002 0.000 0.292 165 G HA3 0.497 4.456 3.960 -0.002 0.000 0.292 165 G C -3.561 171.379 174.900 0.066 0.000 1.427 165 G CA -1.139 43.996 45.100 0.058 0.000 0.792 165 G HN 0.019 nan 8.290 nan 0.000 0.498 166 P HA 0.436 nan 4.420 nan 0.000 0.271 166 P C 0.250 177.585 177.300 0.058 0.000 1.220 166 P CA 0.190 63.329 63.100 0.066 0.000 0.768 166 P CB 1.180 32.910 31.700 0.051 0.000 0.848 167 A N 3.731 126.590 122.820 0.066 0.000 2.498 167 A HA 0.107 4.426 4.320 -0.002 0.000 0.239 167 A C 1.549 179.162 177.584 0.050 0.000 1.068 167 A CA -0.270 51.803 52.037 0.060 0.000 0.766 167 A CB -0.094 18.951 19.000 0.073 0.000 1.003 167 A HN 0.410 nan 8.150 nan 0.000 0.497 168 V N 2.544 122.483 119.914 0.040 0.000 2.591 168 V HA -0.050 4.069 4.120 -0.002 0.000 0.249 168 V C 1.343 177.455 176.094 0.031 0.000 1.053 168 V CA 1.624 63.942 62.300 0.031 0.000 1.068 168 V CB -0.609 31.229 31.823 0.024 0.000 0.689 168 V HN 0.782 nan 8.190 nan 0.000 0.462 169 R N 0.848 121.369 120.500 0.036 0.000 2.724 169 R HA 0.310 4.649 4.340 -0.002 0.000 0.284 169 R C -2.364 173.970 176.300 0.057 0.000 1.481 169 R CA -1.159 54.961 56.100 0.033 0.000 1.652 169 R CB 0.731 31.044 30.300 0.020 0.000 1.175 169 R HN 0.393 nan 8.270 nan 0.000 0.613 170 P HA 0.001 nan 4.420 nan 0.000 0.286 170 P C -0.166 177.224 177.300 0.150 0.000 1.293 170 P CA -0.427 62.750 63.100 0.129 0.000 0.770 170 P CB 0.656 32.429 31.700 0.122 0.000 1.206 171 Y N 0.000 120.351 120.300 0.085 0.000 2.660 171 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 171 Y CA 0.000 58.159 58.100 0.098 0.000 1.940 171 Y CB 0.000 38.567 38.460 0.179 0.000 1.050 171 Y HN 0.000 nan 8.280 nan 0.000 0.758