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 2v9x_1_I DATA FIRST_RESID 1 DATA SEQUENCE MRLCDRDIEA WLDEGRLSIN PRPPVERING ATVDVRLGNK FRTFRGHTAA DATA SEQUENCE FIDLSGPKDE VSAALDRVMS DEIVLDEGEA FYLHPGELAL AVTLESVTLP DATA SEQUENCE ADLVGWLDGR SSLARLGLMV HVTAHRIDPG WSGCIVLDFY NSGKLPLALR DATA SEQUENCE PGMLIGALSF EPLSGPAVRP YNRREDAKYR NQQGAVASRI DKD 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 0.000 176.310 176.300 0.016 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.617 32.600 0.029 0.000 1.302 2 R N 3.756 124.261 120.500 0.008 0.000 2.536 2 R HA 0.646 4.986 4.340 -0.000 0.000 0.279 2 R C -0.777 175.525 176.300 0.004 0.000 1.001 2 R CA -0.751 55.356 56.100 0.012 0.000 1.027 2 R CB 1.187 31.491 30.300 0.007 0.000 1.096 2 R HN 0.768 nan 8.270 nan 0.000 0.502 3 L N 2.728 123.943 121.223 -0.014 0.000 2.462 3 L HA 0.099 4.439 4.340 -0.000 0.000 0.272 3 L C 1.086 177.964 176.870 0.013 0.000 1.166 3 L CA -0.537 54.280 54.840 -0.038 0.000 0.880 3 L CB 0.062 42.023 42.059 -0.163 0.000 1.142 3 L HN 0.724 nan 8.230 nan 0.000 0.473 4 C N 0.694 120.008 119.300 0.022 0.000 2.639 4 C HA 0.148 4.608 4.460 -0.000 0.000 0.360 4 C C 1.738 176.753 174.990 0.042 0.000 1.351 4 C CA -0.392 58.646 59.018 0.033 0.000 2.408 4 C CB 0.660 28.420 27.740 0.034 0.000 2.517 4 C HN 0.950 nan 8.230 nan 0.000 0.696 5 D N 1.296 121.723 120.400 0.045 0.000 2.133 5 D HA -0.306 4.334 4.640 -0.000 0.000 0.192 5 D C 1.899 178.230 176.300 0.051 0.000 1.001 5 D CA 2.228 56.258 54.000 0.050 0.000 0.844 5 D CB -0.618 40.208 40.800 0.044 0.000 0.944 5 D HN 0.832 nan 8.370 nan 0.000 0.447 6 R N 0.828 121.358 120.500 0.050 0.000 2.083 6 R HA -0.160 4.180 4.340 -0.000 0.000 0.237 6 R C 1.468 177.816 176.300 0.081 0.000 1.137 6 R CA 1.979 58.114 56.100 0.057 0.000 0.951 6 R CB -0.374 29.957 30.300 0.051 0.000 0.851 6 R HN 0.061 nan 8.270 nan 0.000 0.434 7 D N 0.017 120.471 120.400 0.091 0.000 2.224 7 D HA -0.051 4.588 4.640 -0.000 0.000 0.205 7 D C 1.914 178.304 176.300 0.151 0.000 0.965 7 D CA 1.080 55.175 54.000 0.158 0.000 0.852 7 D CB -0.017 40.870 40.800 0.146 0.000 0.947 7 D HN 0.355 nan 8.370 nan 0.000 0.494 8 I N 1.161 121.753 120.570 0.036 0.000 2.179 8 I HA -0.243 3.927 4.170 -0.000 0.000 0.242 8 I C 2.224 178.372 176.117 0.052 0.000 1.088 8 I CA 1.150 62.437 61.300 -0.022 0.000 1.357 8 I CB -0.186 37.821 38.000 0.012 0.000 1.051 8 I HN -0.042 nan 8.210 nan 0.000 0.409 9 E N 0.916 121.156 120.200 0.067 0.000 2.085 9 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 9 E C 2.326 178.978 176.600 0.087 0.000 0.994 9 E CA 1.390 57.829 56.400 0.065 0.000 0.801 9 E CB -0.227 29.505 29.700 0.053 0.000 0.743 9 E HN 0.541 nan 8.360 nan 0.000 0.453 10 A N 0.659 123.555 122.820 0.127 0.000 1.902 10 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 10 A C 1.682 179.345 177.584 0.133 0.000 1.181 10 A CA 1.171 53.278 52.037 0.117 0.000 0.623 10 A CB -0.910 18.170 19.000 0.133 0.000 0.818 10 A HN 0.320 nan 8.150 nan 0.000 0.443 11 W N 0.043 121.308 121.300 -0.058 0.000 2.402 11 W HA -0.009 4.651 4.660 -0.000 0.000 0.286 11 W C 2.034 178.498 176.519 -0.091 0.000 1.221 11 W CA 1.017 58.312 57.345 -0.083 0.000 1.257 11 W CB -0.641 28.743 29.460 -0.127 0.000 1.120 11 W HN 0.230 nan 8.180 nan 0.000 0.551 12 L N -0.423 120.877 121.223 0.129 0.000 2.056 12 L HA -0.193 4.147 4.340 -0.000 0.000 0.207 12 L C 2.112 178.998 176.870 0.026 0.000 1.078 12 L CA 1.213 56.081 54.840 0.046 0.000 0.749 12 L CB -0.784 41.289 42.059 0.024 0.000 0.901 12 L HN -0.135 nan 8.230 nan 0.000 0.433 13 D N 0.083 120.499 120.400 0.026 0.000 2.097 13 D HA -0.242 4.398 4.640 -0.000 0.000 0.195 13 D C 1.982 178.272 176.300 -0.018 0.000 0.989 13 D CA 1.277 55.280 54.000 0.004 0.000 0.827 13 D CB -0.055 40.748 40.800 0.006 0.000 0.966 13 D HN 0.327 nan 8.370 nan 0.000 0.456 14 E N -0.256 119.920 120.200 -0.039 0.000 2.409 14 E HA -0.033 4.317 4.350 -0.000 0.000 0.198 14 E C 1.104 177.662 176.600 -0.070 0.000 1.024 14 E CA 0.771 57.122 56.400 -0.080 0.000 0.861 14 E CB -0.134 29.469 29.700 -0.161 0.000 0.788 14 E HN 0.319 nan 8.360 nan 0.000 0.521 15 G N 0.787 109.565 108.800 -0.037 0.000 2.162 15 G HA2 -0.374 3.586 3.960 -0.000 0.000 0.260 15 G HA3 -0.374 3.586 3.960 -0.000 0.000 0.260 15 G C 0.913 175.798 174.900 -0.024 0.000 0.976 15 G CA 0.552 45.636 45.100 -0.025 0.000 0.655 15 G HN 0.261 nan 8.290 nan 0.000 0.533 16 R N -1.016 119.460 120.500 -0.039 0.000 2.070 16 R HA 0.066 4.406 4.340 -0.000 0.000 0.233 16 R C 1.414 177.775 176.300 0.102 0.000 1.137 16 R CA 1.434 57.524 56.100 -0.017 0.000 0.945 16 R CB -0.224 29.985 30.300 -0.153 0.000 0.845 16 R HN 0.564 nan 8.270 nan 0.000 0.430 17 L N 0.695 121.998 121.223 0.134 0.000 2.325 17 L HA 0.288 4.628 4.340 -0.000 0.000 0.278 17 L C -0.528 176.346 176.870 0.008 0.000 1.023 17 L CA -0.359 54.511 54.840 0.051 0.000 0.811 17 L CB 1.975 44.004 42.059 -0.050 0.000 1.249 17 L HN 0.108 nan 8.230 nan 0.000 0.431 18 S N 4.660 120.360 115.700 0.001 0.000 2.536 18 S HA 0.808 5.278 4.470 -0.000 0.000 0.287 18 S C -0.843 173.770 174.600 0.021 0.000 1.101 18 S CA -0.695 57.508 58.200 0.004 0.000 0.950 18 S CB 1.176 64.379 63.200 0.006 0.000 1.056 18 S HN 0.559 nan 8.310 nan 0.000 0.481 19 I N 2.793 123.378 120.570 0.025 0.000 2.478 19 I HA 0.434 4.604 4.170 -0.000 0.000 0.287 19 I C -0.971 175.168 176.117 0.036 0.000 1.042 19 I CA -0.663 60.666 61.300 0.050 0.000 1.067 19 I CB 1.909 39.949 38.000 0.068 0.000 1.233 19 I HN 0.626 nan 8.210 nan 0.000 0.431 20 N N 7.534 126.255 118.700 0.035 0.000 2.448 20 N HA 0.400 5.140 4.740 -0.000 0.000 0.279 20 N C -2.720 172.804 175.510 0.023 0.000 1.025 20 N CA -1.250 51.814 53.050 0.023 0.000 0.898 20 N CB 2.553 41.048 38.487 0.012 0.000 1.303 20 N HN 0.263 nan 8.380 nan 0.000 0.495 21 P HA 0.100 nan 4.420 nan 0.000 0.271 21 P C -0.150 177.166 177.300 0.027 0.000 1.218 21 P CA -0.281 62.831 63.100 0.021 0.000 0.780 21 P CB 1.401 33.112 31.700 0.019 0.000 0.901 22 R N 3.543 124.058 120.500 0.024 0.000 2.401 22 R HA 0.225 4.565 4.340 -0.000 0.000 0.299 22 R C -2.010 174.309 176.300 0.030 0.000 1.064 22 R CA -1.242 54.875 56.100 0.028 0.000 1.000 22 R CB -0.485 29.828 30.300 0.022 0.000 0.973 22 R HN 0.354 nan 8.270 nan 0.000 0.438 23 P HA 0.154 nan 4.420 nan 0.000 0.275 23 P C -2.445 174.875 177.300 0.034 0.000 1.228 23 P CA -1.109 62.014 63.100 0.038 0.000 0.786 23 P CB 0.411 32.140 31.700 0.049 0.000 0.927 24 P HA 0.002 nan 4.420 nan 0.000 0.273 24 P C 0.885 178.203 177.300 0.030 0.000 1.250 24 P CA -0.193 62.923 63.100 0.027 0.000 0.793 24 P CB 0.697 32.411 31.700 0.023 0.000 1.011 25 V N 0.834 120.764 119.914 0.027 0.000 2.453 25 V HA -0.246 3.874 4.120 -0.000 0.000 0.252 25 V C 2.276 178.387 176.094 0.028 0.000 1.068 25 V CA 2.125 64.442 62.300 0.028 0.000 1.070 25 V CB -1.323 30.515 31.823 0.024 0.000 0.664 25 V HN 0.562 nan 8.190 nan 0.000 0.461 26 E N -0.291 119.924 120.200 0.025 0.000 2.265 26 E HA -0.114 4.236 4.350 -0.000 0.000 0.196 26 E C 2.128 178.745 176.600 0.027 0.000 0.996 26 E CA 0.618 57.033 56.400 0.024 0.000 0.832 26 E CB -0.107 29.606 29.700 0.021 0.000 0.756 26 E HN 0.414 nan 8.360 nan 0.000 0.491 27 R N -0.135 120.384 120.500 0.032 0.000 2.362 27 R HA 0.266 4.606 4.340 -0.000 0.000 0.227 27 R C -0.022 176.306 176.300 0.045 0.000 0.905 27 R CA 0.093 56.215 56.100 0.037 0.000 1.067 27 R CB 0.542 30.866 30.300 0.039 0.000 1.078 27 R HN 0.184 nan 8.270 nan 0.000 0.516 28 I N 2.588 123.185 120.570 0.045 0.000 2.382 28 I HA 0.180 4.349 4.170 -0.000 0.000 0.285 28 I C -0.961 175.183 176.117 0.045 0.000 1.007 28 I CA -0.819 60.514 61.300 0.054 0.000 1.142 28 I CB 1.289 39.324 38.000 0.057 0.000 1.289 28 I HN 0.066 nan 8.210 nan 0.000 0.453 29 N N 3.875 122.601 118.700 0.043 0.000 2.598 29 N HA 0.731 5.471 4.740 -0.000 0.000 0.263 29 N C 0.061 175.590 175.510 0.032 0.000 1.254 29 N CA -0.229 52.841 53.050 0.035 0.000 0.863 29 N CB 1.612 40.115 38.487 0.027 0.000 1.586 29 N HN 0.641 nan 8.380 nan 0.000 0.491 30 G N 0.785 109.602 108.800 0.028 0.000 2.675 30 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.312 30 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.312 30 G C 0.393 175.310 174.900 0.028 0.000 1.186 30 G CA 1.207 46.321 45.100 0.023 0.000 0.965 30 G HN 1.745 nan 8.290 nan 0.000 0.548 31 A N 0.335 123.170 122.820 0.026 0.000 2.616 31 A HA 0.723 5.043 4.320 -0.000 0.000 0.294 31 A C 0.514 178.121 177.584 0.038 0.000 1.091 31 A CA 1.556 53.611 52.037 0.031 0.000 0.971 31 A CB 0.080 19.087 19.000 0.012 0.000 1.222 31 A HN 2.181 nan 8.150 nan 0.000 0.521 32 T N -3.027 111.554 114.554 0.046 0.000 2.894 32 T HA 0.618 4.968 4.350 -0.000 0.000 0.309 32 T C -1.054 173.691 174.700 0.074 0.000 1.208 32 T CA -0.635 61.489 62.100 0.039 0.000 1.016 32 T CB 1.670 70.543 68.868 0.008 0.000 1.192 32 T HN 0.257 nan 8.240 nan 0.000 0.491 33 V N 2.131 122.100 119.914 0.092 0.000 2.417 33 V HA 0.408 4.528 4.120 -0.000 0.000 0.291 33 V C -0.371 175.761 176.094 0.064 0.000 1.024 33 V CA -0.849 61.514 62.300 0.106 0.000 0.861 33 V CB 1.446 33.383 31.823 0.190 0.000 0.985 33 V HN 0.926 nan 8.190 nan 0.000 0.436 34 D N 3.176 123.608 120.400 0.053 0.000 2.389 34 D HA 0.396 5.036 4.640 -0.000 0.000 0.247 34 D C 0.028 176.356 176.300 0.046 0.000 1.128 34 D CA 0.239 54.264 54.000 0.042 0.000 0.884 34 D CB 1.991 42.813 40.800 0.037 0.000 1.194 34 D HN 0.494 nan 8.370 nan 0.000 0.441 35 V N 0.028 119.966 119.914 0.041 0.000 2.919 35 V HA 0.686 4.806 4.120 -0.000 0.000 0.316 35 V C -0.037 176.082 176.094 0.042 0.000 1.077 35 V CA -1.045 61.280 62.300 0.041 0.000 0.977 35 V CB 2.220 34.062 31.823 0.032 0.000 1.039 35 V HN 0.343 nan 8.190 nan 0.000 0.441 36 R N 1.293 121.816 120.500 0.039 0.000 2.787 36 R HA 0.681 5.021 4.340 -0.000 0.000 0.271 36 R C -1.217 175.107 176.300 0.040 0.000 0.993 36 R CA -1.002 55.123 56.100 0.043 0.000 0.993 36 R CB 1.987 32.309 30.300 0.036 0.000 1.155 36 R HN 0.701 nan 8.270 nan 0.000 0.486 37 L N 1.286 122.545 121.223 0.060 0.000 2.367 37 L HA 0.327 4.667 4.340 -0.000 0.000 0.275 37 L C 0.425 177.303 176.870 0.013 0.000 1.129 37 L CA 0.595 55.472 54.840 0.062 0.000 0.839 37 L CB 1.145 43.291 42.059 0.144 0.000 1.133 37 L HN 0.763 nan 8.230 nan 0.000 0.453 38 G N 2.776 111.533 108.800 -0.072 0.000 2.494 38 G HA2 0.141 4.101 3.960 -0.000 0.000 0.270 38 G HA3 0.141 4.101 3.960 -0.000 0.000 0.270 38 G C 0.137 174.968 174.900 -0.114 0.000 1.423 38 G CA 0.132 45.175 45.100 -0.095 0.000 1.055 38 G HN 0.838 nan 8.290 nan 0.000 0.536 39 N N -1.033 117.605 118.700 -0.104 0.000 2.433 39 N HA 0.131 4.871 4.740 -0.000 0.000 0.270 39 N C -0.578 174.921 175.510 -0.019 0.000 1.354 39 N CA -0.273 52.794 53.050 0.027 0.000 0.889 39 N CB 0.649 39.203 38.487 0.112 0.000 1.285 39 N HN 0.312 nan 8.380 nan 0.000 0.503 40 K N 0.488 120.696 120.400 -0.320 0.000 2.345 40 K HA 0.505 4.825 4.320 -0.000 0.000 0.255 40 K C -1.374 174.892 176.600 -0.558 0.000 0.934 40 K CA -0.447 55.702 56.287 -0.231 0.000 0.801 40 K CB 1.568 33.977 32.500 -0.152 0.000 1.137 40 K HN -0.070 nan 8.250 nan 0.000 0.424 41 F N 0.492 120.403 119.950 -0.066 0.000 2.629 41 F HA 0.587 5.114 4.527 -0.000 0.000 0.316 41 F C -0.155 175.605 175.800 -0.067 0.000 1.081 41 F CA -0.951 56.964 58.000 -0.142 0.000 0.954 41 F CB 2.179 41.010 39.000 -0.283 0.000 1.337 41 F HN 0.192 nan 8.300 nan 0.000 0.474 42 R N 0.099 120.658 120.500 0.099 0.000 2.584 42 R HA 0.643 4.983 4.340 -0.000 0.000 0.276 42 R C -1.175 175.113 176.300 -0.019 0.000 1.046 42 R CA -0.575 55.529 56.100 0.008 0.000 0.906 42 R CB 2.446 32.675 30.300 -0.118 0.000 1.215 42 R HN 0.906 nan 8.270 nan 0.000 0.449 43 T N -0.985 113.554 114.554 -0.025 0.000 2.807 43 T HA 0.653 5.003 4.350 -0.000 0.000 0.277 43 T C -0.573 173.977 174.700 -0.249 0.000 1.006 43 T CA -0.616 61.495 62.100 0.018 0.000 1.006 43 T CB 1.006 70.024 68.868 0.249 0.000 1.274 43 T HN 0.211 nan 8.240 nan 0.000 0.569 44 F N 0.029 120.061 119.950 0.137 0.000 2.508 44 F HA 0.597 5.124 4.527 -0.000 0.000 0.325 44 F C 0.786 176.641 175.800 0.092 0.000 1.090 44 F CA -1.117 56.943 58.000 0.100 0.000 0.945 44 F CB 2.063 41.123 39.000 0.099 0.000 1.156 44 F HN 0.332 nan 8.300 nan 0.000 0.463 45 R N 1.439 122.068 120.500 0.216 0.000 2.396 45 R HA 0.275 4.615 4.340 -0.000 0.000 0.292 45 R C 1.040 177.370 176.300 0.051 0.000 1.240 45 R CA -0.362 55.815 56.100 0.128 0.000 1.270 45 R CB 1.020 31.332 30.300 0.020 0.000 1.108 45 R HN 1.004 nan 8.270 nan 0.000 0.573 46 G N 1.969 110.848 108.800 0.130 0.000 2.448 46 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.219 46 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.219 46 G C 1.246 176.179 174.900 0.055 0.000 1.127 46 G CA 0.409 45.566 45.100 0.095 0.000 0.766 46 G HN 0.719 nan 8.290 nan 0.000 0.552 47 H N 0.598 119.709 119.070 0.069 0.000 2.545 47 H HA -0.040 4.516 4.556 -0.000 0.000 0.282 47 H C 1.840 177.198 175.328 0.050 0.000 1.020 47 H CA 1.567 57.647 56.048 0.054 0.000 1.243 47 H CB -0.649 29.140 29.762 0.044 0.000 1.377 47 H HN 0.394 nan 8.280 nan 0.000 0.581 48 T N -2.440 111.888 114.554 -0.376 0.000 3.107 48 T HA 0.588 4.937 4.350 -0.000 0.000 0.249 48 T C 0.717 175.366 174.700 -0.085 0.000 1.096 48 T CA 0.082 62.037 62.100 -0.243 0.000 1.012 48 T CB 0.180 68.870 68.868 -0.298 0.000 0.977 48 T HN 0.584 nan 8.240 nan 0.000 0.527 49 A N -0.409 122.387 122.820 -0.039 0.000 2.604 49 A HA 0.866 5.186 4.320 -0.000 0.000 0.295 49 A C 0.888 178.508 177.584 0.059 0.000 1.067 49 A CA -0.355 51.680 52.037 -0.003 0.000 0.683 49 A CB 0.528 19.503 19.000 -0.041 0.000 1.281 49 A HN 0.282 nan 8.150 nan 0.000 0.407 50 A N 0.493 123.384 122.820 0.118 0.000 1.935 50 A HA 0.581 4.901 4.320 -0.000 0.000 0.214 50 A C 0.504 178.294 177.584 0.343 0.000 1.178 50 A CA 1.767 53.940 52.037 0.227 0.000 0.640 50 A CB -0.397 18.788 19.000 0.307 0.000 0.825 50 A HN 1.951 nan 8.150 nan 0.000 0.447 51 F N -3.902 116.058 119.950 0.017 0.000 2.858 51 F HA 0.681 5.208 4.527 -0.000 0.000 0.319 51 F C -1.539 174.274 175.800 0.022 0.000 1.166 51 F CA -1.575 56.435 58.000 0.017 0.000 0.899 51 F CB 0.848 39.856 39.000 0.012 0.000 1.332 51 F HN -0.165 nan 8.300 nan 0.000 0.461 52 I N 1.921 122.482 120.570 -0.015 0.000 2.382 52 I HA 0.241 4.411 4.170 -0.000 0.000 0.286 52 I C -1.091 175.023 176.117 -0.004 0.000 1.002 52 I CA -0.499 60.719 61.300 -0.137 0.000 1.135 52 I CB 1.400 39.390 38.000 -0.015 0.000 1.288 52 I HN 0.502 nan 8.210 nan 0.000 0.448 53 D N 7.105 127.414 120.400 -0.151 0.000 2.453 53 D HA 0.189 4.829 4.640 -0.000 0.000 0.223 53 D C 0.999 177.325 176.300 0.043 0.000 1.183 53 D CA 0.033 54.077 54.000 0.074 0.000 0.933 53 D CB 0.869 41.709 40.800 0.067 0.000 1.038 53 D HN 0.471 nan 8.370 nan 0.000 0.513 54 L N 2.113 123.378 121.223 0.070 0.000 2.042 54 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 54 L C 1.735 178.629 176.870 0.040 0.000 1.076 54 L CA 1.159 56.029 54.840 0.050 0.000 0.749 54 L CB -0.339 41.754 42.059 0.058 0.000 0.893 54 L HN 0.374 nan 8.230 nan 0.000 0.432 55 S N -0.867 114.860 115.700 0.046 0.000 2.484 55 S HA 0.370 4.840 4.470 -0.000 0.000 0.242 55 S C 0.428 175.049 174.600 0.036 0.000 1.158 55 S CA -0.400 57.821 58.200 0.036 0.000 1.162 55 S CB 0.093 63.314 63.200 0.035 0.000 0.850 55 S HN 0.213 nan 8.310 nan 0.000 0.477 56 G N 1.719 110.540 108.800 0.034 0.000 2.525 56 G HA2 0.586 4.546 3.960 -0.000 0.000 0.287 56 G HA3 0.586 4.546 3.960 -0.000 0.000 0.287 56 G C -2.894 172.014 174.900 0.014 0.000 1.350 56 G CA -1.956 43.162 45.100 0.030 0.000 1.039 56 G HN 0.341 nan 8.290 nan 0.000 0.513 57 P HA 0.136 nan 4.420 nan 0.000 0.267 57 P C 0.687 177.984 177.300 -0.006 0.000 1.209 57 P CA -0.171 62.931 63.100 0.003 0.000 0.763 57 P CB 1.188 32.891 31.700 0.004 0.000 0.816 58 K N 3.485 123.881 120.400 -0.005 0.000 2.089 58 K HA -0.277 4.043 4.320 -0.000 0.000 0.210 58 K C 0.894 177.486 176.600 -0.013 0.000 1.048 58 K CA 2.497 58.779 56.287 -0.009 0.000 0.926 58 K CB -0.255 32.239 32.500 -0.009 0.000 0.714 58 K HN 0.484 nan 8.250 nan 0.000 0.448 59 D N -0.169 120.224 120.400 -0.013 0.000 2.144 59 D HA -0.155 4.485 4.640 -0.000 0.000 0.200 59 D C 1.458 177.745 176.300 -0.022 0.000 0.978 59 D CA 1.170 55.161 54.000 -0.015 0.000 0.833 59 D CB -0.213 40.580 40.800 -0.011 0.000 0.961 59 D HN 0.438 nan 8.370 nan 0.000 0.470 60 E N 0.415 120.600 120.200 -0.026 0.000 2.047 60 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 60 E C 2.302 178.865 176.600 -0.062 0.000 0.987 60 E CA 0.993 57.366 56.400 -0.044 0.000 0.799 60 E CB -0.018 29.655 29.700 -0.045 0.000 0.752 60 E HN 0.144 nan 8.360 nan 0.000 0.449 61 V N 0.912 120.795 119.914 -0.052 0.000 2.295 61 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 61 V C 2.431 178.504 176.094 -0.036 0.000 1.049 61 V CA 1.950 64.219 62.300 -0.052 0.000 1.024 61 V CB -0.556 31.250 31.823 -0.027 0.000 0.648 61 V HN 0.256 nan 8.190 nan 0.000 0.447 62 S N -0.247 115.439 115.700 -0.024 0.000 2.382 62 S HA -0.182 4.288 4.470 -0.000 0.000 0.228 62 S C 2.107 176.695 174.600 -0.018 0.000 1.027 62 S CA 1.630 59.821 58.200 -0.015 0.000 0.991 62 S CB -0.314 62.878 63.200 -0.013 0.000 0.823 62 S HN 0.618 nan 8.310 nan 0.000 0.469 63 A N 1.316 124.120 122.820 -0.027 0.000 1.873 63 A HA 0.248 4.568 4.320 -0.000 0.000 0.215 63 A C 2.480 180.042 177.584 -0.037 0.000 1.186 63 A CA 1.773 53.793 52.037 -0.029 0.000 0.616 63 A CB -1.423 17.559 19.000 -0.030 0.000 0.823 63 A HN 0.737 nan 8.150 nan 0.000 0.442 64 A N -0.107 122.679 122.820 -0.057 0.000 1.883 64 A HA -0.100 4.219 4.320 -0.000 0.000 0.217 64 A C 2.183 179.748 177.584 -0.032 0.000 1.186 64 A CA 1.622 53.617 52.037 -0.070 0.000 0.624 64 A CB -0.716 18.206 19.000 -0.130 0.000 0.822 64 A HN 0.473 nan 8.150 nan 0.000 0.444 65 L N -0.529 120.686 121.223 -0.014 0.000 2.083 65 L HA -0.202 4.138 4.340 -0.000 0.000 0.209 65 L C 2.047 178.922 176.870 0.009 0.000 1.083 65 L CA 1.438 56.288 54.840 0.017 0.000 0.752 65 L CB -0.657 41.418 42.059 0.027 0.000 0.899 65 L HN 0.317 nan 8.230 nan 0.000 0.433 66 D N -0.261 120.137 120.400 -0.004 0.000 2.144 66 D HA -0.136 4.504 4.640 -0.000 0.000 0.200 66 D C 2.330 178.622 176.300 -0.013 0.000 0.978 66 D CA 0.933 54.928 54.000 -0.007 0.000 0.833 66 D CB -0.084 40.712 40.800 -0.008 0.000 0.961 66 D HN 0.199 nan 8.370 nan 0.000 0.470 67 R N 0.288 120.776 120.500 -0.020 0.000 2.073 67 R HA -0.105 4.235 4.340 -0.000 0.000 0.234 67 R C 2.403 178.682 176.300 -0.034 0.000 1.134 67 R CA 1.500 57.580 56.100 -0.034 0.000 0.952 67 R CB -0.276 29.996 30.300 -0.048 0.000 0.850 67 R HN 0.248 nan 8.270 nan 0.000 0.433 68 V N -1.640 118.272 119.914 -0.004 0.000 2.719 68 V HA 0.061 4.181 4.120 -0.000 0.000 0.252 68 V C 0.971 177.088 176.094 0.039 0.000 1.065 68 V CA 0.613 62.938 62.300 0.042 0.000 1.086 68 V CB -0.133 31.761 31.823 0.118 0.000 0.700 68 V HN 0.030 nan 8.190 nan 0.000 0.467 69 M N 2.953 122.542 119.600 -0.018 0.000 2.185 69 M HA 0.385 4.865 4.480 -0.000 0.000 0.357 69 M C 0.654 176.909 176.300 -0.075 0.000 1.260 69 M CA 0.338 55.568 55.300 -0.117 0.000 1.124 69 M CB 0.725 33.256 32.600 -0.114 0.000 1.600 69 M HN 0.653 nan 8.290 nan 0.000 0.467 70 S N 2.247 117.894 115.700 -0.088 0.000 2.596 70 S HA 0.175 4.645 4.470 -0.000 0.000 0.260 70 S C -0.036 174.556 174.600 -0.013 0.000 1.336 70 S CA -0.607 57.582 58.200 -0.018 0.000 0.993 70 S CB 0.593 63.804 63.200 0.019 0.000 0.923 70 S HN 0.607 nan 8.310 nan 0.000 0.567 71 D N 0.768 121.177 120.400 0.016 0.000 2.361 71 D HA 0.145 4.785 4.640 -0.000 0.000 0.239 71 D C 0.211 176.533 176.300 0.036 0.000 1.200 71 D CA -0.036 53.977 54.000 0.021 0.000 0.915 71 D CB 0.229 41.048 40.800 0.031 0.000 1.170 71 D HN 0.759 nan 8.370 nan 0.000 0.444 72 E N 0.379 120.600 120.200 0.034 0.000 2.376 72 E HA 0.124 4.474 4.350 -0.000 0.000 0.266 72 E C -0.418 176.237 176.600 0.093 0.000 1.009 72 E CA -0.170 56.261 56.400 0.052 0.000 0.902 72 E CB 0.401 30.120 29.700 0.031 0.000 0.972 72 E HN 0.258 nan 8.360 nan 0.000 0.439 73 I N 4.714 125.377 120.570 0.154 0.000 2.331 73 I HA 0.154 4.324 4.170 -0.000 0.000 0.292 73 I C -0.671 175.592 176.117 0.243 0.000 0.998 73 I CA -0.621 60.804 61.300 0.208 0.000 1.267 73 I CB 1.444 39.622 38.000 0.297 0.000 1.386 73 I HN 0.237 nan 8.210 nan 0.000 0.476 74 V N 7.616 127.639 119.914 0.183 0.000 2.409 74 V HA 0.381 4.501 4.120 -0.000 0.000 0.291 74 V C 0.035 176.229 176.094 0.167 0.000 1.020 74 V CA -0.628 61.775 62.300 0.171 0.000 0.848 74 V CB 1.620 33.505 31.823 0.102 0.000 0.990 74 V HN 0.472 nan 8.190 nan 0.000 0.430 75 L N 4.399 125.747 121.223 0.208 0.000 2.292 75 L HA 0.454 4.794 4.340 -0.000 0.000 0.284 75 L C 0.366 177.300 176.870 0.107 0.000 1.065 75 L CA -0.611 54.319 54.840 0.150 0.000 0.806 75 L CB 0.915 43.075 42.059 0.169 0.000 1.175 75 L HN 0.586 nan 8.230 nan 0.000 0.431 76 D N 2.174 122.619 120.400 0.075 0.000 2.349 76 D HA -0.004 4.635 4.640 -0.000 0.000 0.239 76 D C 0.333 176.665 176.300 0.054 0.000 1.315 76 D CA -0.161 53.873 54.000 0.057 0.000 0.937 76 D CB 0.519 41.345 40.800 0.044 0.000 1.133 76 D HN 0.486 nan 8.370 nan 0.000 0.489 77 E N -0.545 119.681 120.200 0.043 0.000 2.383 77 E HA 0.261 4.611 4.350 -0.000 0.000 0.264 77 E C 0.807 177.425 176.600 0.030 0.000 1.050 77 E CA 0.049 56.471 56.400 0.036 0.000 0.896 77 E CB 0.963 30.682 29.700 0.030 0.000 0.982 77 E HN 0.640 nan 8.360 nan 0.000 0.424 78 G N 2.748 111.563 108.800 0.024 0.000 2.253 78 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.251 78 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.251 78 G C 0.063 174.969 174.900 0.011 0.000 0.998 78 G CA 0.414 45.525 45.100 0.018 0.000 0.621 78 G HN 0.590 nan 8.290 nan 0.000 0.524 79 E N 0.880 121.087 120.200 0.012 0.000 2.301 79 E HA 0.604 4.954 4.350 -0.000 0.000 0.275 79 E C 0.356 176.917 176.600 -0.065 0.000 1.030 79 E CA 0.128 56.523 56.400 -0.007 0.000 0.852 79 E CB 1.411 31.120 29.700 0.015 0.000 1.060 79 E HN 0.626 nan 8.360 nan 0.000 0.401 80 A N 2.806 125.522 122.820 -0.174 0.000 2.325 80 A HA 0.463 4.783 4.320 -0.000 0.000 0.333 80 A C -1.203 176.093 177.584 -0.480 0.000 1.155 80 A CA -0.550 51.257 52.037 -0.384 0.000 0.814 80 A CB 0.535 19.131 19.000 -0.674 0.000 1.206 80 A HN 0.610 nan 8.150 nan 0.000 0.482 81 F N 1.901 121.477 119.950 -0.622 0.000 2.405 81 F HA 0.566 5.093 4.527 -0.000 0.000 0.355 81 F C -1.033 174.413 175.800 -0.589 0.000 1.121 81 F CA -0.302 57.322 58.000 -0.627 0.000 1.112 81 F CB 0.568 38.971 39.000 -0.995 0.000 1.126 81 F HN 0.512 nan 8.300 nan 0.000 0.481 82 Y N 7.062 127.021 120.300 -0.568 0.000 2.425 82 Y HA 0.370 4.920 4.550 -0.000 0.000 0.347 82 Y C -0.387 175.260 175.900 -0.421 0.000 0.976 82 Y CA -0.737 57.113 58.100 -0.415 0.000 1.190 82 Y CB 0.898 39.139 38.460 -0.364 0.000 1.136 82 Y HN 0.463 nan 8.280 nan 0.000 0.517 83 L N 5.756 126.927 121.223 -0.087 0.000 2.270 83 L HA 0.314 4.654 4.340 -0.000 0.000 0.286 83 L C -0.322 176.467 176.870 -0.135 0.000 1.059 83 L CA -0.191 54.669 54.840 0.032 0.000 0.839 83 L CB -0.346 41.769 42.059 0.093 0.000 1.221 83 L HN 0.566 nan 8.230 nan 0.000 0.431 84 H N 5.055 124.130 119.070 0.010 0.000 2.562 84 H HA 0.276 4.832 4.556 -0.000 0.000 0.352 84 H C -2.182 173.102 175.328 -0.074 0.000 1.125 84 H CA -1.682 54.349 56.048 -0.028 0.000 1.379 84 H CB 0.818 30.564 29.762 -0.028 0.000 1.464 84 H HN 0.417 nan 8.280 nan 0.000 0.563 85 P HA -0.048 nan 4.420 nan 0.000 0.264 85 P C 0.885 178.131 177.300 -0.089 0.000 1.183 85 P CA 1.259 64.310 63.100 -0.081 0.000 0.763 85 P CB 0.325 32.007 31.700 -0.030 0.000 0.807 86 G N 1.206 109.851 108.800 -0.258 0.000 2.179 86 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.260 86 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.260 86 G C -0.007 174.885 174.900 -0.014 0.000 0.977 86 G CA -0.246 44.783 45.100 -0.118 0.000 0.641 86 G HN 0.521 nan 8.290 nan 0.000 0.533 87 E N -0.325 119.826 120.200 -0.082 0.000 2.191 87 E HA 0.611 4.961 4.350 -0.000 0.000 0.278 87 E C -0.310 176.398 176.600 0.180 0.000 0.972 87 E CA -0.859 55.608 56.400 0.112 0.000 0.804 87 E CB 2.208 32.012 29.700 0.173 0.000 1.110 87 E HN 0.275 nan 8.360 nan 0.000 0.394 88 L N 1.975 123.392 121.223 0.323 0.000 2.309 88 L HA 0.636 4.976 4.340 -0.000 0.000 0.282 88 L C -0.906 176.265 176.870 0.501 0.000 1.036 88 L CA -0.242 54.835 54.840 0.395 0.000 0.806 88 L CB 1.258 43.444 42.059 0.211 0.000 1.220 88 L HN 0.598 nan 8.230 nan 0.000 0.429 89 A N 5.223 128.341 122.820 0.497 0.000 2.539 89 A HA 0.758 5.078 4.320 -0.000 0.000 0.296 89 A C -1.585 176.159 177.584 0.267 0.000 1.073 89 A CA -0.687 51.626 52.037 0.460 0.000 0.700 89 A CB 1.231 20.494 19.000 0.438 0.000 1.296 89 A HN 0.657 nan 8.150 nan 0.000 0.405 90 L N 1.012 122.303 121.223 0.114 0.000 2.309 90 L HA 0.762 5.102 4.340 -0.000 0.000 0.282 90 L C 0.516 177.279 176.870 -0.178 0.000 1.036 90 L CA -0.332 54.472 54.840 -0.061 0.000 0.806 90 L CB 1.557 43.566 42.059 -0.084 0.000 1.220 90 L HN 0.941 nan 8.230 nan 0.000 0.429 91 A N 2.829 125.419 122.820 -0.385 0.000 2.507 91 A HA 0.894 5.214 4.320 -0.000 0.000 0.284 91 A C -1.398 175.896 177.584 -0.484 0.000 1.281 91 A CA -0.566 51.126 52.037 -0.575 0.000 0.744 91 A CB 2.142 20.802 19.000 -0.566 0.000 1.332 91 A HN 0.403 nan 8.150 nan 0.000 0.454 92 V N -0.186 119.447 119.914 -0.468 0.000 3.049 92 V HA 0.675 4.794 4.120 -0.000 0.000 0.309 92 V C 0.040 176.005 176.094 -0.215 0.000 1.148 92 V CA 0.177 62.303 62.300 -0.289 0.000 0.990 92 V CB 2.383 34.070 31.823 -0.227 0.000 1.039 92 V HN 1.497 nan 8.190 nan 0.000 0.430 93 T N 2.912 117.387 114.554 -0.130 0.000 2.913 93 T HA 0.255 4.605 4.350 -0.000 0.000 0.297 93 T C 0.949 175.620 174.700 -0.048 0.000 1.029 93 T CA 0.092 62.152 62.100 -0.066 0.000 1.104 93 T CB 1.150 70.000 68.868 -0.030 0.000 0.964 93 T HN 0.719 nan 8.240 nan 0.000 0.532 94 L N 0.704 121.913 121.223 -0.024 0.000 2.046 94 L HA 0.143 4.482 4.340 -0.000 0.000 0.208 94 L C 0.778 177.651 176.870 0.005 0.000 1.077 94 L CA 1.670 56.504 54.840 -0.010 0.000 0.747 94 L CB -1.148 40.915 42.059 0.006 0.000 0.896 94 L HN 0.769 nan 8.230 nan 0.000 0.432 95 E N -0.173 120.038 120.200 0.018 0.000 2.354 95 E HA 0.252 4.602 4.350 -0.000 0.000 0.269 95 E C -0.201 176.428 176.600 0.048 0.000 1.036 95 E CA 0.096 56.517 56.400 0.035 0.000 0.876 95 E CB 0.849 30.579 29.700 0.049 0.000 1.009 95 E HN 0.159 nan 8.360 nan 0.000 0.416 96 S N 1.680 117.410 115.700 0.049 0.000 2.508 96 S HA 0.511 4.980 4.470 -0.000 0.000 0.284 96 S C -0.817 173.835 174.600 0.087 0.000 1.192 96 S CA -0.743 57.497 58.200 0.065 0.000 1.070 96 S CB 0.497 63.709 63.200 0.021 0.000 1.004 96 S HN 0.259 nan 8.310 nan 0.000 0.493 97 V N 4.228 124.234 119.914 0.154 0.000 2.604 97 V HA 0.567 4.687 4.120 -0.000 0.000 0.305 97 V C -0.211 175.979 176.094 0.160 0.000 1.043 97 V CA -0.654 61.759 62.300 0.189 0.000 0.888 97 V CB 2.142 34.129 31.823 0.275 0.000 0.995 97 V HN 0.922 nan 8.190 nan 0.000 0.429 98 T N 5.968 120.582 114.554 0.100 0.000 2.840 98 T HA 0.628 4.977 4.350 -0.000 0.000 0.287 98 T C -0.611 174.143 174.700 0.090 0.000 0.991 98 T CA -0.320 61.812 62.100 0.054 0.000 0.964 98 T CB 0.866 69.730 68.868 -0.007 0.000 0.954 98 T HN 0.349 nan 8.240 nan 0.000 0.438 99 L N 5.637 126.937 121.223 0.128 0.000 2.334 99 L HA 0.560 4.900 4.340 -0.000 0.000 0.276 99 L C -1.937 174.998 176.870 0.109 0.000 1.014 99 L CA -2.385 52.530 54.840 0.125 0.000 0.815 99 L CB 1.949 44.099 42.059 0.151 0.000 1.268 99 L HN 0.355 nan 8.230 nan 0.000 0.428 100 P HA 0.113 nan 4.420 nan 0.000 0.279 100 P C 0.106 177.475 177.300 0.114 0.000 1.282 100 P CA -0.416 62.752 63.100 0.114 0.000 0.788 100 P CB 1.013 32.802 31.700 0.147 0.000 1.139 101 A N 0.445 123.321 122.820 0.094 0.000 2.121 101 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 101 A C 1.140 178.780 177.584 0.095 0.000 1.154 101 A CA 1.581 53.668 52.037 0.084 0.000 0.679 101 A CB -1.113 17.924 19.000 0.062 0.000 0.795 101 A HN 0.655 nan 8.150 nan 0.000 0.458 102 D N -1.630 118.848 120.400 0.130 0.000 2.501 102 D HA 0.362 5.002 4.640 -0.000 0.000 0.226 102 D C -0.280 176.123 176.300 0.172 0.000 1.198 102 D CA -0.196 53.893 54.000 0.149 0.000 0.830 102 D CB 0.003 40.903 40.800 0.166 0.000 1.014 102 D HN 0.211 nan 8.370 nan 0.000 0.496 103 L N 0.289 121.588 121.223 0.127 0.000 2.422 103 L HA 0.552 4.892 4.340 -0.000 0.000 0.264 103 L C -1.562 175.315 176.870 0.012 0.000 0.984 103 L CA -1.109 53.766 54.840 0.058 0.000 0.819 103 L CB 2.426 44.503 42.059 0.030 0.000 1.330 103 L HN -0.111 nan 8.230 nan 0.000 0.410 104 V N 3.482 123.369 119.914 -0.045 0.000 2.628 104 V HA 0.963 5.083 4.120 -0.000 0.000 0.306 104 V C -0.025 175.858 176.094 -0.351 0.000 1.045 104 V CA 0.172 62.330 62.300 -0.237 0.000 0.905 104 V CB 1.804 33.443 31.823 -0.307 0.000 0.997 104 V HN 0.876 nan 8.190 nan 0.000 0.436 105 G N 4.158 112.608 108.800 -0.582 0.000 2.489 105 G HA2 0.683 4.643 3.960 -0.000 0.000 0.327 105 G HA3 0.683 4.643 3.960 -0.000 0.000 0.327 105 G C -2.042 172.207 174.900 -1.085 0.000 1.189 105 G CA -0.673 44.042 45.100 -0.641 0.000 0.962 105 G HN 0.746 nan 8.290 nan 0.000 0.486 106 W N 0.583 121.612 121.300 -0.452 0.000 2.968 106 W HA 0.454 5.114 4.660 -0.000 0.000 0.337 106 W C -0.709 175.622 176.519 -0.314 0.000 1.060 106 W CA -0.804 56.285 57.345 -0.426 0.000 1.240 106 W CB 2.027 31.279 29.460 -0.346 0.000 1.370 106 W HN 0.455 nan 8.180 nan 0.000 0.459 107 L N 5.168 126.368 121.223 -0.037 0.000 2.305 107 L HA 0.519 4.859 4.340 -0.000 0.000 0.281 107 L C -0.432 176.540 176.870 0.170 0.000 1.085 107 L CA 0.568 55.411 54.840 0.006 0.000 0.813 107 L CB 0.193 42.218 42.059 -0.057 0.000 1.157 107 L HN 0.318 nan 8.230 nan 0.000 0.436 108 D N 3.106 123.584 120.400 0.130 0.000 2.450 108 D HA 0.559 5.199 4.640 -0.000 0.000 0.238 108 D C -0.034 176.341 176.300 0.126 0.000 1.020 108 D CA -0.292 53.802 54.000 0.157 0.000 1.010 108 D CB 1.687 42.539 40.800 0.088 0.000 1.342 108 D HN 0.692 nan 8.370 nan 0.000 0.530 109 G N -0.381 108.480 108.800 0.102 0.000 2.543 109 G HA2 0.523 4.483 3.960 -0.000 0.000 0.267 109 G HA3 0.523 4.483 3.960 -0.000 0.000 0.267 109 G C -0.423 174.505 174.900 0.046 0.000 1.406 109 G CA -0.558 44.585 45.100 0.073 0.000 1.048 109 G HN 0.254 nan 8.290 nan 0.000 0.548 110 R N -0.667 119.853 120.500 0.034 0.000 2.599 110 R HA 0.380 4.720 4.340 -0.000 0.000 0.295 110 R C 0.912 177.217 176.300 0.008 0.000 0.963 110 R CA -0.470 55.642 56.100 0.020 0.000 0.883 110 R CB 1.896 32.208 30.300 0.020 0.000 1.171 110 R HN 0.497 nan 8.270 nan 0.000 0.450 111 S N 0.996 116.699 115.700 0.004 0.000 2.402 111 S HA -0.171 4.299 4.470 -0.000 0.000 0.233 111 S C 1.475 176.073 174.600 -0.005 0.000 1.030 111 S CA 1.953 60.151 58.200 -0.002 0.000 1.003 111 S CB 0.052 63.250 63.200 -0.003 0.000 0.813 111 S HN 0.648 nan 8.310 nan 0.000 0.477 112 S N 0.935 116.633 115.700 -0.003 0.000 2.382 112 S HA 0.047 4.517 4.470 -0.000 0.000 0.228 112 S C 1.671 176.263 174.600 -0.013 0.000 1.027 112 S CA 1.172 59.368 58.200 -0.007 0.000 0.991 112 S CB -0.273 62.924 63.200 -0.005 0.000 0.823 112 S HN 0.475 nan 8.310 nan 0.000 0.469 113 L N 0.592 121.808 121.223 -0.012 0.000 2.202 113 L HA 0.106 4.446 4.340 -0.000 0.000 0.205 113 L C 2.745 179.602 176.870 -0.022 0.000 1.083 113 L CA 0.802 55.628 54.840 -0.023 0.000 0.790 113 L CB -0.670 41.376 42.059 -0.022 0.000 0.942 113 L HN 0.276 nan 8.230 nan 0.000 0.452 114 A N 0.613 123.425 122.820 -0.013 0.000 1.940 114 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 114 A C 2.298 179.874 177.584 -0.014 0.000 1.176 114 A CA 1.504 53.533 52.037 -0.013 0.000 0.631 114 A CB -0.504 18.488 19.000 -0.013 0.000 0.814 114 A HN 0.342 nan 8.150 nan 0.000 0.446 115 R N -0.813 119.679 120.500 -0.014 0.000 2.328 115 R HA 0.111 4.451 4.340 -0.000 0.000 0.207 115 R C 0.858 177.147 176.300 -0.017 0.000 1.056 115 R CA 0.688 56.780 56.100 -0.013 0.000 1.016 115 R CB -0.238 30.055 30.300 -0.012 0.000 0.872 115 R HN 0.503 nan 8.270 nan 0.000 0.471 116 L N -1.217 119.992 121.223 -0.023 0.000 2.693 116 L HA 0.301 4.641 4.340 -0.000 0.000 0.235 116 L C 1.004 177.853 176.870 -0.035 0.000 1.127 116 L CA 0.148 54.970 54.840 -0.030 0.000 0.914 116 L CB 0.839 42.875 42.059 -0.039 0.000 1.193 116 L HN 0.350 nan 8.230 nan 0.000 0.502 117 G N 0.923 109.708 108.800 -0.026 0.000 2.159 117 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.227 117 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.227 117 G C -0.154 174.734 174.900 -0.020 0.000 0.986 117 G CA -0.186 44.902 45.100 -0.019 0.000 0.651 117 G HN 0.142 nan 8.290 nan 0.000 0.523 118 L N 2.160 123.364 121.223 -0.032 0.000 2.315 118 L HA 0.742 5.082 4.340 -0.000 0.000 0.283 118 L C 0.664 177.547 176.870 0.022 0.000 1.089 118 L CA -0.234 54.587 54.840 -0.032 0.000 0.833 118 L CB 0.383 42.388 42.059 -0.091 0.000 1.170 118 L HN 0.230 nan 8.230 nan 0.000 0.442 119 M N 5.595 125.243 119.600 0.080 0.000 2.209 119 M HA 0.234 4.714 4.480 -0.000 0.000 0.355 119 M C 0.970 177.376 176.300 0.177 0.000 1.171 119 M CA -0.550 54.789 55.300 0.065 0.000 1.069 119 M CB 1.583 34.225 32.600 0.069 0.000 1.622 119 M HN 0.584 nan 8.290 nan 0.000 0.459 120 V N -0.636 119.348 119.914 0.115 0.000 3.650 120 V HA 0.191 4.311 4.120 -0.000 0.000 0.271 120 V C -0.039 176.124 176.094 0.115 0.000 1.281 120 V CA 0.637 63.085 62.300 0.247 0.000 1.120 120 V CB -1.319 30.652 31.823 0.248 0.000 0.856 120 V HN 1.039 nan 8.190 nan 0.000 0.443 121 H N -2.909 116.194 119.070 0.055 0.000 2.966 121 H HA 0.766 5.322 4.556 -0.000 0.000 0.330 121 H C -1.339 173.994 175.328 0.007 0.000 1.292 121 H CA -0.888 55.160 56.048 -0.000 0.000 1.127 121 H CB 1.855 31.609 29.762 -0.014 0.000 1.863 121 H HN -0.187 nan 8.280 nan 0.000 0.543 122 V N 2.416 122.427 119.914 0.162 0.000 2.454 122 V HA 0.204 4.324 4.120 -0.000 0.000 0.255 122 V C 0.444 176.621 176.094 0.139 0.000 1.009 122 V CA 0.388 62.725 62.300 0.062 0.000 1.149 122 V CB -0.268 31.562 31.823 0.011 0.000 1.418 122 V HN 1.354 nan 8.190 nan 0.000 0.567 123 T N -1.361 113.369 114.554 0.294 0.000 6.157 123 T HA -0.215 4.135 4.350 -0.000 0.000 0.281 123 T C 0.101 174.876 174.700 0.125 0.000 2.039 123 T CA 1.157 63.367 62.100 0.185 0.000 3.312 123 T CB -1.847 67.062 68.868 0.068 0.000 1.589 123 T HN 1.754 nan 8.240 nan 0.000 1.129 124 A N 1.323 124.202 122.820 0.099 0.000 2.360 124 A HA 0.755 5.075 4.320 -0.000 0.000 0.309 124 A C 0.222 177.744 177.584 -0.105 0.000 1.311 124 A CA -0.138 51.906 52.037 0.012 0.000 0.805 124 A CB 0.332 19.318 19.000 -0.024 0.000 1.144 124 A HN 1.183 nan 8.150 nan 0.000 0.486 125 H N 0.162 119.022 119.070 -0.350 0.000 2.750 125 H HA 0.440 4.996 4.556 -0.000 0.000 0.252 125 H C 0.254 175.421 175.328 -0.268 0.000 1.176 125 H CA -0.462 55.318 56.048 -0.447 0.000 0.987 125 H CB 0.217 29.502 29.762 -0.795 0.000 1.810 125 H HN 0.484 nan 8.280 nan 0.000 0.630 126 R N 1.759 121.951 120.500 -0.514 0.000 2.368 126 R HA 0.303 4.643 4.340 -0.000 0.000 0.302 126 R C -0.925 174.929 176.300 -0.743 0.000 1.002 126 R CA -0.793 54.812 56.100 -0.825 0.000 0.929 126 R CB 0.738 30.602 30.300 -0.726 0.000 1.073 126 R HN 0.240 nan 8.270 nan 0.000 0.464 127 I N 4.154 124.229 120.570 -0.825 0.000 2.354 127 I HA 0.220 4.390 4.170 -0.000 0.000 0.286 127 I C 0.051 175.841 176.117 -0.546 0.000 1.007 127 I CA -0.659 60.201 61.300 -0.734 0.000 1.167 127 I CB 1.122 38.755 38.000 -0.612 0.000 1.320 127 I HN 0.550 nan 8.210 nan 0.000 0.458 128 D N 8.148 128.292 120.400 -0.427 0.000 2.357 128 D HA 0.206 4.845 4.640 -0.000 0.000 0.242 128 D C -2.154 174.130 176.300 -0.027 0.000 1.153 128 D CA -0.809 53.065 54.000 -0.210 0.000 0.918 128 D CB 1.033 41.768 40.800 -0.109 0.000 1.181 128 D HN 0.251 nan 8.370 nan 0.000 0.435 129 P HA 0.035 nan 4.420 nan 0.000 0.266 129 P C 0.725 178.116 177.300 0.151 0.000 1.195 129 P CA 0.230 63.377 63.100 0.078 0.000 0.768 129 P CB 0.588 32.327 31.700 0.064 0.000 0.838 130 G N 1.579 110.470 108.800 0.152 0.000 2.184 130 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.264 130 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.264 130 G C 0.015 175.044 174.900 0.214 0.000 0.975 130 G CA -0.234 44.963 45.100 0.163 0.000 0.642 130 G HN 0.651 nan 8.290 nan 0.000 0.536 131 W N 1.265 122.589 121.300 0.039 0.000 2.210 131 W HA 0.589 5.249 4.660 -0.000 0.000 0.330 131 W C -0.164 176.362 176.519 0.011 0.000 1.334 131 W CA 0.641 57.974 57.345 -0.020 0.000 1.227 131 W CB 1.214 30.572 29.460 -0.169 0.000 1.178 131 W HN 0.311 nan 8.180 nan 0.000 0.560 132 S N 3.993 119.075 115.700 -1.029 0.000 2.672 132 S HA 0.755 5.225 4.470 -0.000 0.000 0.291 132 S C -0.399 173.514 174.600 -1.145 0.000 1.145 132 S CA 0.360 58.087 58.200 -0.788 0.000 1.013 132 S CB 0.835 63.816 63.200 -0.365 0.000 1.017 132 S HN 1.112 nan 8.310 nan 0.000 0.487 133 G N 2.184 110.633 108.800 -0.586 0.000 2.359 133 G HA2 0.165 4.125 3.960 -0.000 0.000 0.314 133 G HA3 0.165 4.125 3.960 -0.000 0.000 0.314 133 G C -0.745 174.278 174.900 0.205 0.000 1.364 133 G CA -0.493 44.467 45.100 -0.233 0.000 0.978 133 G HN 0.931 nan 8.290 nan 0.000 0.615 134 C N -0.182 119.208 119.300 0.150 0.000 2.657 134 C HA 0.535 4.995 4.460 -0.000 0.000 0.404 134 C C 1.143 176.272 174.990 0.232 0.000 1.291 134 C CA 0.006 59.117 59.018 0.156 0.000 2.218 134 C CB -0.524 27.246 27.740 0.050 0.000 2.687 134 C HN 0.524 nan 8.230 nan 0.000 0.634 135 I N 2.329 122.948 120.570 0.082 0.000 2.331 135 I HA 0.241 4.411 4.170 -0.000 0.000 0.292 135 I C -0.001 176.034 176.117 -0.137 0.000 0.998 135 I CA -0.024 61.237 61.300 -0.064 0.000 1.267 135 I CB 0.949 38.858 38.000 -0.151 0.000 1.386 135 I HN 0.342 nan 8.210 nan 0.000 0.476 136 V N 7.698 127.497 119.914 -0.190 0.000 2.530 136 V HA 0.253 4.373 4.120 -0.000 0.000 0.282 136 V C 0.185 176.118 176.094 -0.268 0.000 1.048 136 V CA -0.311 61.854 62.300 -0.225 0.000 0.997 136 V CB 1.152 32.844 31.823 -0.219 0.000 0.987 136 V HN 0.435 nan 8.190 nan 0.000 0.477 137 L N 5.027 126.045 121.223 -0.342 0.000 2.317 137 L HA 0.570 4.910 4.340 -0.000 0.000 0.281 137 L C -0.363 176.244 176.870 -0.439 0.000 1.024 137 L CA -0.591 53.990 54.840 -0.431 0.000 0.810 137 L CB 1.571 43.204 42.059 -0.710 0.000 1.240 137 L HN 0.598 nan 8.230 nan 0.000 0.427 138 D N 3.952 124.204 120.400 -0.248 0.000 2.454 138 D HA 0.300 4.940 4.640 -0.000 0.000 0.225 138 D C -0.599 175.716 176.300 0.026 0.000 1.081 138 D CA -0.138 53.815 54.000 -0.078 0.000 0.864 138 D CB 1.048 41.866 40.800 0.030 0.000 1.040 138 D HN 0.216 nan 8.370 nan 0.000 0.517 139 F N 1.685 121.705 119.950 0.117 0.000 2.396 139 F HA 0.271 4.798 4.527 -0.000 0.000 0.343 139 F C -0.028 175.897 175.800 0.209 0.000 1.104 139 F CA -0.859 57.217 58.000 0.126 0.000 1.161 139 F CB 1.041 40.104 39.000 0.104 0.000 1.146 139 F HN 0.294 nan 8.300 nan 0.000 0.522 140 Y N 3.520 123.970 120.300 0.251 0.000 2.421 140 Y HA 0.308 4.858 4.550 -0.000 0.000 0.339 140 Y C -0.971 174.982 175.900 0.088 0.000 0.996 140 Y CA -1.298 56.888 58.100 0.143 0.000 1.046 140 Y CB 1.238 39.745 38.460 0.080 0.000 1.226 140 Y HN 0.487 nan 8.280 nan 0.000 0.445 141 N N 2.690 121.080 118.700 -0.518 0.000 2.462 141 N HA 0.118 4.857 4.740 -0.000 0.000 0.242 141 N C -0.019 175.190 175.510 -0.502 0.000 1.010 141 N CA 0.255 53.081 53.050 -0.373 0.000 0.939 141 N CB 1.116 39.461 38.487 -0.237 0.000 1.127 141 N HN 0.673 nan 8.380 nan 0.000 0.509 142 S N 0.898 116.485 115.700 -0.188 0.000 2.575 142 S HA 0.243 4.713 4.470 -0.000 0.000 0.215 142 S C 1.034 175.622 174.600 -0.020 0.000 0.966 142 S CA -0.282 57.910 58.200 -0.014 0.000 0.911 142 S CB 0.053 63.356 63.200 0.173 0.000 0.780 142 S HN 0.423 nan 8.310 nan 0.000 0.514 143 G N 1.284 110.050 108.800 -0.057 0.000 2.510 143 G HA2 0.441 4.401 3.960 -0.000 0.000 0.280 143 G HA3 0.441 4.401 3.960 -0.000 0.000 0.280 143 G C 0.461 175.339 174.900 -0.035 0.000 1.386 143 G CA -0.631 44.447 45.100 -0.037 0.000 1.047 143 G HN 0.128 nan 8.290 nan 0.000 0.527 144 K N -1.308 119.076 120.400 -0.026 0.000 2.352 144 K HA 0.283 4.603 4.320 -0.000 0.000 0.194 144 K C 0.306 176.894 176.600 -0.019 0.000 1.038 144 K CA 0.112 56.389 56.287 -0.017 0.000 1.023 144 K CB 0.152 32.646 32.500 -0.011 0.000 0.840 144 K HN 0.173 nan 8.250 nan 0.000 0.519 145 L N 1.552 122.757 121.223 -0.031 0.000 2.342 145 L HA 0.371 4.711 4.340 -0.000 0.000 0.271 145 L C -2.505 174.327 176.870 -0.064 0.000 1.008 145 L CA -2.198 52.621 54.840 -0.035 0.000 0.818 145 L CB 1.715 43.755 42.059 -0.033 0.000 1.296 145 L HN -0.197 nan 8.230 nan 0.000 0.427 146 P HA 0.180 nan 4.420 nan 0.000 0.268 146 P C -1.224 176.000 177.300 -0.127 0.000 1.205 146 P CA 0.055 63.035 63.100 -0.199 0.000 0.771 146 P CB 0.404 31.899 31.700 -0.341 0.000 0.858 147 L N 1.845 122.986 121.223 -0.137 0.000 2.333 147 L HA 0.612 4.952 4.340 -0.000 0.000 0.280 147 L C 0.283 177.084 176.870 -0.115 0.000 1.004 147 L CA -1.079 53.698 54.840 -0.105 0.000 0.820 147 L CB 1.776 43.758 42.059 -0.128 0.000 1.247 147 L HN 0.309 nan 8.230 nan 0.000 0.416 148 A N 5.678 128.434 122.820 -0.108 0.000 2.302 148 A HA 0.652 4.972 4.320 -0.000 0.000 0.295 148 A C -0.392 177.066 177.584 -0.210 0.000 1.235 148 A CA -0.293 51.587 52.037 -0.262 0.000 0.876 148 A CB 0.046 18.924 19.000 -0.203 0.000 1.133 148 A HN 0.671 nan 8.150 nan 0.000 0.533 149 L N 3.418 124.512 121.223 -0.215 0.000 2.307 149 L HA 0.560 4.900 4.340 -0.000 0.000 0.284 149 L C 0.355 177.184 176.870 -0.069 0.000 1.023 149 L CA -0.380 54.396 54.840 -0.106 0.000 0.810 149 L CB 1.433 43.459 42.059 -0.056 0.000 1.231 149 L HN 0.725 nan 8.230 nan 0.000 0.423 150 R N 2.927 123.423 120.500 -0.007 0.000 2.562 150 R HA 0.459 4.799 4.340 -0.000 0.000 0.298 150 R C -2.549 173.813 176.300 0.103 0.000 0.961 150 R CA -2.009 54.108 56.100 0.028 0.000 0.881 150 R CB 1.821 32.117 30.300 -0.006 0.000 1.159 150 R HN 0.282 nan 8.270 nan 0.000 0.450 151 P HA -0.069 nan 4.420 nan 0.000 0.263 151 P C 0.651 177.997 177.300 0.076 0.000 1.175 151 P CA 1.126 64.305 63.100 0.132 0.000 0.761 151 P CB 0.565 32.344 31.700 0.131 0.000 0.794 152 G N 1.714 110.552 108.800 0.063 0.000 2.217 152 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.246 152 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.246 152 G C 0.233 175.159 174.900 0.043 0.000 0.990 152 G CA 0.280 45.407 45.100 0.045 0.000 0.627 152 G HN 0.677 nan 8.290 nan 0.000 0.522 153 M N 0.716 120.345 119.600 0.049 0.000 2.240 153 M HA 0.677 5.157 4.480 -0.000 0.000 0.333 153 M C 0.475 176.801 176.300 0.044 0.000 1.110 153 M CA -0.274 55.049 55.300 0.038 0.000 1.173 153 M CB 0.578 33.196 32.600 0.030 0.000 1.458 153 M HN 0.020 nan 8.290 nan 0.000 0.458 154 L N 2.851 124.096 121.223 0.035 0.000 2.410 154 L HA 0.127 4.467 4.340 -0.000 0.000 0.273 154 L C 0.556 177.454 176.870 0.047 0.000 1.144 154 L CA -0.040 54.824 54.840 0.039 0.000 0.863 154 L CB 0.729 42.806 42.059 0.030 0.000 1.140 154 L HN 0.848 nan 8.230 nan 0.000 0.463 155 I N 1.151 121.761 120.570 0.066 0.000 4.471 155 I HA 0.415 4.585 4.170 -0.000 0.000 0.326 155 I C 0.674 176.850 176.117 0.099 0.000 1.300 155 I CA 0.325 61.684 61.300 0.098 0.000 1.237 155 I CB 0.851 38.952 38.000 0.168 0.000 1.195 155 I HN 0.621 nan 8.210 nan 0.000 0.427 156 G N 0.106 108.949 108.800 0.071 0.000 2.428 156 G HA2 0.715 4.674 3.960 -0.000 0.000 0.305 156 G HA3 0.715 4.674 3.960 -0.000 0.000 0.305 156 G C -1.916 173.008 174.900 0.040 0.000 1.260 156 G CA -0.037 45.101 45.100 0.063 0.000 0.853 156 G HN 0.351 nan 8.290 nan 0.000 0.480 157 A N -0.819 122.018 122.820 0.029 0.000 2.549 157 A HA 0.804 5.124 4.320 -0.000 0.000 0.297 157 A C -1.337 176.223 177.584 -0.040 0.000 1.061 157 A CA -0.484 51.556 52.037 0.005 0.000 0.690 157 A CB 1.381 20.387 19.000 0.009 0.000 1.287 157 A HN 0.893 nan 8.150 nan 0.000 0.402 158 L N 2.011 123.177 121.223 -0.096 0.000 2.329 158 L HA 0.672 5.012 4.340 -0.000 0.000 0.279 158 L C 0.503 177.127 176.870 -0.410 0.000 1.014 158 L CA -0.523 54.147 54.840 -0.284 0.000 0.814 158 L CB 2.128 43.983 42.059 -0.339 0.000 1.257 158 L HN 0.894 nan 8.230 nan 0.000 0.424 159 S N 1.334 116.738 115.700 -0.493 0.000 2.648 159 S HA 0.818 5.288 4.470 -0.000 0.000 0.305 159 S C -0.932 173.206 174.600 -0.771 0.000 1.094 159 S CA -0.678 57.252 58.200 -0.450 0.000 0.983 159 S CB 1.793 64.924 63.200 -0.115 0.000 1.101 159 S HN 0.290 nan 8.310 nan 0.000 0.514 160 F N -0.101 119.848 119.950 -0.001 0.000 2.569 160 F HA 0.574 5.101 4.527 -0.000 0.000 0.312 160 F C 0.011 175.768 175.800 -0.073 0.000 1.109 160 F CA -0.544 57.405 58.000 -0.084 0.000 0.919 160 F CB 2.212 41.075 39.000 -0.228 0.000 1.211 160 F HN 0.741 nan 8.300 nan 0.000 0.446 161 E N 4.218 124.501 120.200 0.140 0.000 2.218 161 E HA 0.445 4.795 4.350 -0.000 0.000 0.263 161 E C -2.765 173.858 176.600 0.038 0.000 0.879 161 E CA -2.605 53.860 56.400 0.109 0.000 0.762 161 E CB 2.083 31.941 29.700 0.262 0.000 1.166 161 E HN 0.163 nan 8.360 nan 0.000 0.415 162 P HA 0.005 nan 4.420 nan 0.000 0.268 162 P C -0.616 176.735 177.300 0.085 0.000 1.205 162 P CA 0.251 63.381 63.100 0.050 0.000 0.771 162 P CB 0.517 32.275 31.700 0.096 0.000 0.858 163 L N 1.541 122.822 121.223 0.097 0.000 2.454 163 L HA 0.173 4.513 4.340 -0.000 0.000 0.256 163 L C 1.926 178.848 176.870 0.085 0.000 1.136 163 L CA -0.159 54.733 54.840 0.087 0.000 0.804 163 L CB 0.466 42.572 42.059 0.079 0.000 1.181 163 L HN 0.425 nan 8.230 nan 0.000 0.469 164 S N -0.603 115.139 115.700 0.070 0.000 2.419 164 S HA 0.020 4.490 4.470 -0.000 0.000 0.235 164 S C 0.669 175.304 174.600 0.060 0.000 1.019 164 S CA 0.579 58.816 58.200 0.061 0.000 0.982 164 S CB -0.268 62.962 63.200 0.050 0.000 0.789 164 S HN 0.890 nan 8.310 nan 0.000 0.490 165 G N 0.600 109.437 108.800 0.062 0.000 2.606 165 G HA2 0.557 4.516 3.960 -0.000 0.000 0.300 165 G HA3 0.557 4.516 3.960 -0.000 0.000 0.300 165 G C -3.483 171.455 174.900 0.063 0.000 1.360 165 G CA -1.194 43.942 45.100 0.059 0.000 0.783 165 G HN 0.098 nan 8.290 nan 0.000 0.484 166 P HA 0.435 nan 4.420 nan 0.000 0.276 166 P C 0.103 177.433 177.300 0.049 0.000 1.230 166 P CA 0.117 63.252 63.100 0.057 0.000 0.776 166 P CB 1.226 32.953 31.700 0.045 0.000 0.888 167 A N 3.420 126.272 122.820 0.054 0.000 2.511 167 A HA 0.121 4.441 4.320 -0.000 0.000 0.242 167 A C 1.501 179.109 177.584 0.040 0.000 1.069 167 A CA -0.253 51.813 52.037 0.048 0.000 0.763 167 A CB -0.152 18.882 19.000 0.056 0.000 1.001 167 A HN 0.407 nan 8.150 nan 0.000 0.498 168 V N 2.767 122.700 119.914 0.033 0.000 2.591 168 V HA -0.026 4.094 4.120 -0.000 0.000 0.249 168 V C 1.399 177.507 176.094 0.022 0.000 1.053 168 V CA 1.557 63.872 62.300 0.024 0.000 1.068 168 V CB -0.562 31.273 31.823 0.020 0.000 0.689 168 V HN 0.785 nan 8.190 nan 0.000 0.462 169 R N 0.906 121.423 120.500 0.028 0.000 2.724 169 R HA 0.289 4.629 4.340 -0.000 0.000 0.284 169 R C -2.538 173.789 176.300 0.045 0.000 1.481 169 R CA -1.348 54.766 56.100 0.024 0.000 1.652 169 R CB 0.874 31.184 30.300 0.017 0.000 1.175 169 R HN 0.373 nan 8.270 nan 0.000 0.613 170 P HA -0.043 nan 4.420 nan 0.000 0.274 170 P C 0.222 177.594 177.300 0.120 0.000 1.256 170 P CA -0.363 62.796 63.100 0.098 0.000 0.795 170 P CB 0.845 32.597 31.700 0.086 0.000 1.038 171 Y N 1.720 122.056 120.300 0.059 0.000 2.165 171 Y HA -0.268 4.282 4.550 -0.000 0.000 0.286 171 Y C 2.319 178.245 175.900 0.043 0.000 1.155 171 Y CA 2.566 60.715 58.100 0.082 0.000 1.164 171 Y CB -0.602 37.964 38.460 0.176 0.000 0.978 171 Y HN 0.400 nan 8.280 nan 0.000 0.513 172 N N 0.231 118.994 118.700 0.105 0.000 2.364 172 N HA -0.182 4.558 4.740 -0.000 0.000 0.183 172 N C 1.451 176.931 175.510 -0.051 0.000 1.022 172 N CA 1.474 54.526 53.050 0.003 0.000 0.883 172 N CB -0.564 37.931 38.487 0.013 0.000 0.965 172 N HN 0.405 nan 8.380 nan 0.000 0.438 173 R N -0.234 120.241 120.500 -0.041 0.000 2.312 173 R HA 0.218 4.558 4.340 -0.000 0.000 0.205 173 R C 0.206 176.461 176.300 -0.076 0.000 0.904 173 R CA -0.248 55.824 56.100 -0.047 0.000 1.052 173 R CB 0.411 30.699 30.300 -0.020 0.000 1.014 173 R HN 0.144 nan 8.270 nan 0.000 0.503 174 R N 1.595 122.021 120.500 -0.123 0.000 2.248 174 R HA -0.016 4.324 4.340 -0.000 0.000 0.328 174 R C 1.002 177.205 176.300 -0.162 0.000 1.067 174 R CA -0.058 55.957 56.100 -0.142 0.000 0.924 174 R CB 0.819 31.004 30.300 -0.191 0.000 1.013 174 R HN 0.312 nan 8.270 nan 0.000 0.454 175 E N 2.014 122.148 120.200 -0.109 0.000 2.085 175 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 175 E C 0.524 177.056 176.600 -0.113 0.000 0.994 175 E CA 1.686 58.028 56.400 -0.097 0.000 0.801 175 E CB -0.001 29.659 29.700 -0.067 0.000 0.743 175 E HN 0.611 nan 8.360 nan 0.000 0.453 176 D N 1.145 121.477 120.400 -0.113 0.000 2.325 176 D HA 0.133 4.773 4.640 -0.000 0.000 0.225 176 D C 0.118 176.325 176.300 -0.155 0.000 1.096 176 D CA 0.100 54.035 54.000 -0.110 0.000 0.844 176 D CB -0.087 40.670 40.800 -0.072 0.000 0.925 176 D HN 0.306 nan 8.370 nan 0.000 0.513 177 A N 0.831 123.499 122.820 -0.253 0.000 2.520 177 A HA 0.117 4.436 4.320 -0.000 0.000 0.245 177 A C 1.126 178.560 177.584 -0.251 0.000 1.072 177 A CA -0.218 51.579 52.037 -0.399 0.000 0.761 177 A CB 0.411 18.820 19.000 -0.986 0.000 1.004 177 A HN 0.131 nan 8.150 nan 0.000 0.499 178 K N 1.151 121.436 120.400 -0.191 0.000 2.262 178 K HA 0.030 4.350 4.320 -0.000 0.000 0.200 178 K C -0.202 176.180 176.600 -0.363 0.000 1.049 178 K CA 1.312 57.352 56.287 -0.412 0.000 0.979 178 K CB 0.125 32.118 32.500 -0.845 0.000 0.773 178 K HN 0.830 nan 8.250 nan 0.000 0.474 179 Y N 0.808 121.318 120.300 0.351 0.000 2.696 179 Y HA 0.250 4.800 4.550 -0.000 0.000 0.260 179 Y C -0.335 175.770 175.900 0.341 0.000 1.165 179 Y CA -0.851 57.474 58.100 0.375 0.000 1.189 179 Y CB 0.437 39.172 38.460 0.458 0.000 1.180 179 Y HN -0.255 nan 8.280 nan 0.000 0.538 180 R N 1.631 122.318 120.500 0.312 0.000 2.502 180 R HA -0.047 4.293 4.340 -0.000 0.000 0.292 180 R C 0.111 176.366 176.300 -0.076 0.000 0.998 180 R CA 0.647 56.786 56.100 0.065 0.000 1.056 180 R CB -0.313 29.976 30.300 -0.017 0.000 0.939 180 R HN 0.570 nan 8.270 nan 0.000 0.411 181 N N 1.034 119.573 118.700 -0.269 0.000 2.783 181 N HA -0.237 4.503 4.740 -0.000 0.000 0.247 181 N C -0.498 174.948 175.510 -0.108 0.000 1.089 181 N CA 0.400 53.322 53.050 -0.214 0.000 0.690 181 N CB -0.612 37.797 38.487 -0.129 0.000 0.991 181 N HN 0.677 nan 8.380 nan 0.000 0.552 182 Q N 0.671 120.424 119.800 -0.078 0.000 2.314 182 Q HA 0.104 4.444 4.340 -0.000 0.000 0.258 182 Q C 0.415 176.435 176.000 0.034 0.000 0.954 182 Q CA 0.217 56.062 55.803 0.069 0.000 0.890 182 Q CB 0.975 29.860 28.738 0.245 0.000 1.210 182 Q HN 0.444 nan 8.270 nan 0.000 0.410 183 Q N 2.207 122.022 119.800 0.025 0.000 2.471 183 Q HA 0.277 4.617 4.340 -0.000 0.000 0.259 183 Q C 0.292 176.286 176.000 -0.011 0.000 0.850 183 Q CA 0.516 56.321 55.803 0.003 0.000 0.981 183 Q CB 1.198 29.931 28.738 -0.009 0.000 1.180 183 Q HN 0.838 nan 8.270 nan 0.000 0.571 184 G N -0.168 108.625 108.800 -0.012 0.000 2.857 184 G HA2 0.566 4.526 3.960 -0.000 0.000 0.217 184 G HA3 0.566 4.526 3.960 -0.000 0.000 0.217 184 G C -0.993 173.868 174.900 -0.065 0.000 1.357 184 G CA -0.308 44.766 45.100 -0.043 0.000 1.033 184 G HN 0.174 nan 8.290 nan 0.000 0.571 185 A N 0.118 122.881 122.820 -0.095 0.000 2.906 185 A HA 0.500 4.820 4.320 -0.000 0.000 0.289 185 A C 0.059 177.603 177.584 -0.066 0.000 1.675 185 A CA -0.206 51.759 52.037 -0.119 0.000 1.372 185 A CB -0.743 18.164 19.000 -0.155 0.000 1.091 185 A HN 0.473 nan 8.150 nan 0.000 0.579 186 V N 2.517 122.410 119.914 -0.036 0.000 2.488 186 V HA 0.372 4.492 4.120 -0.000 0.000 0.277 186 V C 1.120 177.225 176.094 0.019 0.000 1.046 186 V CA 0.064 62.378 62.300 0.024 0.000 0.986 186 V CB 0.642 32.528 31.823 0.105 0.000 0.989 186 V HN 0.921 nan 8.190 nan 0.000 0.475 187 A N 4.313 127.155 122.820 0.037 0.000 2.386 187 A HA 0.407 4.726 4.320 -0.000 0.000 0.246 187 A C 0.837 178.510 177.584 0.148 0.000 1.089 187 A CA 0.086 52.151 52.037 0.046 0.000 0.790 187 A CB 0.224 19.233 19.000 0.016 0.000 1.042 187 A HN 0.935 nan 8.150 nan 0.000 0.497 188 S N -0.571 115.222 115.700 0.154 0.000 2.563 188 S HA 0.041 4.511 4.470 -0.000 0.000 0.294 188 S C 0.707 175.434 174.600 0.212 0.000 1.279 188 S CA 0.165 58.498 58.200 0.221 0.000 1.069 188 S CB -0.147 63.158 63.200 0.175 0.000 0.828 188 S HN 0.542 nan 8.310 nan 0.000 0.497 189 R N 3.821 124.476 120.500 0.258 0.000 2.831 189 R HA 0.247 4.587 4.340 -0.000 0.000 0.337 189 R C 1.047 177.365 176.300 0.030 0.000 1.200 189 R CA -0.282 55.856 56.100 0.065 0.000 1.088 189 R CB -0.129 30.103 30.300 -0.113 0.000 1.397 189 R HN 0.651 nan 8.270 nan 0.000 0.581 190 I N 2.311 122.931 120.570 0.083 0.000 2.530 190 I HA -0.272 3.898 4.170 -0.000 0.000 0.257 190 I C 1.681 177.814 176.117 0.026 0.000 1.179 190 I CA 1.585 62.922 61.300 0.061 0.000 1.440 190 I CB -0.018 38.027 38.000 0.076 0.000 1.087 190 I HN 0.271 nan 8.210 nan 0.000 0.440 191 D N 0.072 120.482 120.400 0.016 0.000 2.263 191 D HA -0.223 4.417 4.640 -0.000 0.000 0.208 191 D C 1.448 177.740 176.300 -0.014 0.000 0.971 191 D CA 0.933 54.932 54.000 -0.000 0.000 0.867 191 D CB -0.510 40.288 40.800 -0.003 0.000 0.929 191 D HN 0.321 nan 8.370 nan 0.000 0.492 192 K N 0.416 120.799 120.400 -0.028 0.000 2.418 192 K HA 0.041 4.361 4.320 -0.000 0.000 0.195 192 K C 0.392 176.970 176.600 -0.036 0.000 1.035 192 K CA -0.085 56.175 56.287 -0.045 0.000 1.003 192 K CB -0.100 32.350 32.500 -0.084 0.000 0.793 192 K HN 0.177 nan 8.250 nan 0.000 0.494 193 D N 0.000 120.389 120.400 -0.019 0.000 6.856 193 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 193 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 193 D CB 0.000 40.806 40.800 0.009 0.000 0.688 193 D HN 0.000 nan 8.370 nan 0.000 0.683