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 1xs1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRLCDRDIEA WLDEGRLSIN PRPPVERING ATVDVRLGNK FRTFRGHTAA DATA SEQUENCE FIDLSGPKDE VSAALDRVMS DEIVLDEGEA FYLHPGELAL AVTLESVTLP DATA SEQUENCE ADLVGWLDGR SSLARLGLMV HVTAHRIDPG WSGCIVLEFY 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 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.306 55.300 0.011 0.000 0.988 1 M CB 0.000 32.612 32.600 0.021 0.000 1.302 2 R N 3.879 124.381 120.500 0.004 0.000 2.457 2 R HA 0.610 4.954 4.340 0.006 0.000 0.284 2 R C -0.683 175.618 176.300 0.001 0.000 1.024 2 R CA -0.724 55.382 56.100 0.009 0.000 1.025 2 R CB 1.112 31.416 30.300 0.008 0.000 1.063 2 R HN 0.744 nan 8.270 nan 0.000 0.493 3 L N 3.053 124.267 121.223 -0.014 0.000 2.462 3 L HA 0.068 4.412 4.340 0.006 0.000 0.272 3 L C 1.190 178.070 176.870 0.018 0.000 1.166 3 L CA -0.472 54.348 54.840 -0.033 0.000 0.880 3 L CB 0.054 42.031 42.059 -0.136 0.000 1.142 3 L HN 0.754 nan 8.230 nan 0.000 0.473 4 C N 1.077 120.391 119.300 0.023 0.000 2.639 4 C HA 0.143 4.606 4.460 0.006 0.000 0.360 4 C C 1.751 176.767 174.990 0.043 0.000 1.351 4 C CA -0.337 58.701 59.018 0.034 0.000 2.408 4 C CB 0.659 28.419 27.740 0.032 0.000 2.517 4 C HN 0.933 nan 8.230 nan 0.000 0.696 5 D N 1.105 121.533 120.400 0.046 0.000 2.123 5 D HA -0.250 4.393 4.640 0.006 0.000 0.196 5 D C 1.885 178.216 176.300 0.051 0.000 0.992 5 D CA 1.939 55.969 54.000 0.051 0.000 0.833 5 D CB -0.629 40.198 40.800 0.045 0.000 0.954 5 D HN 0.744 nan 8.370 nan 0.000 0.455 6 R N 0.751 121.280 120.500 0.049 0.000 2.120 6 R HA -0.109 4.235 4.340 0.006 0.000 0.234 6 R C 1.369 177.714 176.300 0.076 0.000 1.123 6 R CA 1.619 57.752 56.100 0.054 0.000 0.975 6 R CB -0.396 29.933 30.300 0.047 0.000 0.866 6 R HN 0.110 nan 8.270 nan 0.000 0.446 7 D N -0.231 120.219 120.400 0.083 0.000 2.213 7 D HA -0.026 4.618 4.640 0.006 0.000 0.205 7 D C 1.897 178.289 176.300 0.153 0.000 0.961 7 D CA 1.131 55.216 54.000 0.142 0.000 0.853 7 D CB 0.002 40.878 40.800 0.127 0.000 0.967 7 D HN 0.291 nan 8.370 nan 0.000 0.496 8 I N 1.562 122.160 120.570 0.046 0.000 2.163 8 I HA -0.263 3.911 4.170 0.006 0.000 0.243 8 I C 2.232 178.386 176.117 0.061 0.000 1.085 8 I CA 1.230 62.527 61.300 -0.004 0.000 1.347 8 I CB -0.241 37.762 38.000 0.005 0.000 1.044 8 I HN -0.042 nan 8.210 nan 0.000 0.408 9 E N 0.787 121.027 120.200 0.067 0.000 2.118 9 E HA -0.248 4.106 4.350 0.006 0.000 0.195 9 E C 2.301 178.947 176.600 0.077 0.000 0.992 9 E CA 1.367 57.803 56.400 0.061 0.000 0.804 9 E CB -0.218 29.512 29.700 0.050 0.000 0.741 9 E HN 0.583 nan 8.360 nan 0.000 0.458 10 A N 0.409 123.298 122.820 0.116 0.000 1.898 10 A HA -0.122 4.202 4.320 0.006 0.000 0.214 10 A C 1.627 179.275 177.584 0.105 0.000 1.183 10 A CA 0.675 52.770 52.037 0.097 0.000 0.622 10 A CB -0.767 18.294 19.000 0.102 0.000 0.824 10 A HN 0.282 nan 8.150 nan 0.000 0.444 11 W N 0.320 121.584 121.300 -0.061 0.000 2.358 11 W HA -0.076 4.595 4.660 0.018 0.000 0.303 11 W C 2.001 178.465 176.519 -0.093 0.000 1.208 11 W CA 1.246 58.540 57.345 -0.084 0.000 1.274 11 W CB -0.614 28.770 29.460 -0.127 0.000 1.138 11 W HN 0.222 nan 8.180 nan 0.000 0.515 12 L N -0.363 120.937 121.223 0.128 0.000 2.131 12 L HA -0.210 4.134 4.340 0.006 0.000 0.210 12 L C 1.908 178.791 176.870 0.021 0.000 1.092 12 L CA 1.197 56.062 54.840 0.042 0.000 0.759 12 L CB -0.640 41.431 42.059 0.020 0.000 0.903 12 L HN -0.110 nan 8.230 nan 0.000 0.435 13 D N -0.372 120.040 120.400 0.020 0.000 2.137 13 D HA -0.187 4.457 4.640 0.006 0.000 0.202 13 D C 2.041 178.320 176.300 -0.035 0.000 0.970 13 D CA 0.982 54.979 54.000 -0.005 0.000 0.837 13 D CB 0.006 40.805 40.800 -0.001 0.000 0.981 13 D HN 0.401 nan 8.370 nan 0.000 0.475 14 E N 0.501 120.659 120.200 -0.069 0.000 2.268 14 E HA -0.102 4.252 4.350 0.006 0.000 0.195 14 E C 1.155 177.702 176.600 -0.089 0.000 0.995 14 E CA 1.179 57.510 56.400 -0.114 0.000 0.836 14 E CB -0.046 29.520 29.700 -0.224 0.000 0.763 14 E HN 0.232 nan 8.360 nan 0.000 0.491 15 G N 1.390 110.157 108.800 -0.055 0.000 2.159 15 G HA2 -0.291 3.672 3.960 0.006 0.000 0.256 15 G HA3 -0.291 3.672 3.960 0.006 0.000 0.256 15 G C 1.067 175.951 174.900 -0.026 0.000 0.977 15 G CA 0.363 45.445 45.100 -0.031 0.000 0.652 15 G HN 0.253 nan 8.290 nan 0.000 0.531 16 R N -0.939 119.535 120.500 -0.042 0.000 2.246 16 R HA 0.212 4.556 4.340 0.006 0.000 0.199 16 R C 0.918 177.260 176.300 0.069 0.000 0.984 16 R CA 0.368 56.463 56.100 -0.009 0.000 1.015 16 R CB -0.058 30.208 30.300 -0.057 0.000 0.930 16 R HN 0.486 nan 8.270 nan 0.000 0.475 17 L N 1.368 122.658 121.223 0.112 0.000 2.275 17 L HA 0.233 4.577 4.340 0.006 0.000 0.288 17 L C -0.546 176.333 176.870 0.016 0.000 1.046 17 L CA -0.168 54.717 54.840 0.074 0.000 0.805 17 L CB 1.614 43.706 42.059 0.055 0.000 1.193 17 L HN -0.023 nan 8.230 nan 0.000 0.426 18 S N 5.195 120.902 115.700 0.012 0.000 2.538 18 S HA 0.822 5.295 4.470 0.006 0.000 0.288 18 S C -0.670 173.947 174.600 0.029 0.000 1.108 18 S CA -0.711 57.496 58.200 0.012 0.000 0.971 18 S CB 1.289 64.496 63.200 0.011 0.000 1.041 18 S HN 0.517 nan 8.310 nan 0.000 0.483 19 I N 2.659 123.248 120.570 0.031 0.000 2.503 19 I HA 0.377 4.551 4.170 0.006 0.000 0.282 19 I C -1.145 174.997 176.117 0.043 0.000 1.059 19 I CA -0.653 60.681 61.300 0.057 0.000 1.081 19 I CB 1.630 39.677 38.000 0.078 0.000 1.210 19 I HN 0.581 nan 8.210 nan 0.000 0.450 20 N N 7.389 126.113 118.700 0.040 0.000 2.443 20 N HA 0.441 5.185 4.740 0.006 0.000 0.269 20 N C -2.749 172.778 175.510 0.028 0.000 0.985 20 N CA -1.425 51.641 53.050 0.027 0.000 0.921 20 N CB 2.162 40.659 38.487 0.017 0.000 1.195 20 N HN 0.199 nan 8.380 nan 0.000 0.492 21 P HA 0.191 nan 4.420 nan 0.000 0.278 21 P C -0.086 177.232 177.300 0.030 0.000 1.238 21 P CA -0.474 62.640 63.100 0.024 0.000 0.794 21 P CB 1.188 32.900 31.700 0.021 0.000 0.955 22 R N 3.777 124.293 120.500 0.028 0.000 2.404 22 R HA 0.172 4.515 4.340 0.006 0.000 0.315 22 R C -2.045 174.275 176.300 0.033 0.000 1.032 22 R CA -1.273 54.846 56.100 0.032 0.000 0.992 22 R CB -0.571 29.744 30.300 0.025 0.000 0.959 22 R HN 0.374 nan 8.270 nan 0.000 0.428 23 P HA 0.059 nan 4.420 nan 0.000 0.266 23 P C -2.383 174.939 177.300 0.036 0.000 1.195 23 P CA -0.781 62.343 63.100 0.041 0.000 0.768 23 P CB 0.326 32.056 31.700 0.052 0.000 0.838 24 P HA 0.030 nan 4.420 nan 0.000 0.275 24 P C 0.799 178.117 177.300 0.030 0.000 1.266 24 P CA -0.232 62.885 63.100 0.028 0.000 0.793 24 P CB 0.741 32.455 31.700 0.024 0.000 1.074 25 V N 0.495 120.425 119.914 0.027 0.000 2.568 25 V HA -0.231 3.892 4.120 0.006 0.000 0.253 25 V C 2.266 178.377 176.094 0.028 0.000 1.072 25 V CA 2.018 64.335 62.300 0.028 0.000 1.084 25 V CB -1.360 30.478 31.823 0.024 0.000 0.676 25 V HN 0.545 nan 8.190 nan 0.000 0.469 26 E N -0.113 120.102 120.200 0.026 0.000 2.267 26 E HA -0.133 4.221 4.350 0.006 0.000 0.197 26 E C 1.990 178.607 176.600 0.028 0.000 0.998 26 E CA 0.751 57.165 56.400 0.024 0.000 0.830 26 E CB -0.091 29.622 29.700 0.022 0.000 0.751 26 E HN 0.391 nan 8.360 nan 0.000 0.491 27 R N -0.110 120.410 120.500 0.033 0.000 2.468 27 R HA 0.305 4.649 4.340 0.006 0.000 0.280 27 R C -0.206 176.123 176.300 0.048 0.000 0.963 27 R CA 0.032 56.155 56.100 0.039 0.000 1.083 27 R CB 0.594 30.918 30.300 0.039 0.000 1.200 27 R HN 0.159 nan 8.270 nan 0.000 0.541 28 I N 2.002 122.600 120.570 0.047 0.000 2.468 28 I HA 0.237 4.411 4.170 0.006 0.000 0.284 28 I C -0.988 175.157 176.117 0.047 0.000 1.038 28 I CA -0.931 60.403 61.300 0.056 0.000 1.083 28 I CB 1.574 39.609 38.000 0.058 0.000 1.223 28 I HN 0.046 nan 8.210 nan 0.000 0.443 29 N N 3.591 122.319 118.700 0.047 0.000 2.710 29 N HA 0.747 5.491 4.740 0.006 0.000 0.257 29 N C 0.173 175.705 175.510 0.036 0.000 1.327 29 N CA -0.216 52.857 53.050 0.038 0.000 0.861 29 N CB 1.435 39.940 38.487 0.030 0.000 1.532 29 N HN 0.647 nan 8.380 nan 0.000 0.499 30 G N 0.543 109.361 108.800 0.030 0.000 2.677 30 G HA2 -0.130 3.834 3.960 0.006 0.000 0.321 30 G HA3 -0.130 3.834 3.960 0.006 0.000 0.321 30 G C 0.413 175.331 174.900 0.031 0.000 1.181 30 G CA 1.463 46.578 45.100 0.025 0.000 0.965 30 G HN 1.773 nan 8.290 nan 0.000 0.548 31 A N 0.183 123.022 122.820 0.031 0.000 2.594 31 A HA 0.715 5.038 4.320 0.006 0.000 0.292 31 A C 0.450 178.064 177.584 0.050 0.000 1.026 31 A CA 1.451 53.511 52.037 0.039 0.000 0.983 31 A CB 0.119 19.132 19.000 0.022 0.000 1.233 31 A HN 2.078 nan 8.150 nan 0.000 0.519 32 T N -2.255 112.333 114.554 0.056 0.000 2.883 32 T HA 0.630 4.984 4.350 0.006 0.000 0.301 32 T C -0.616 174.138 174.700 0.091 0.000 1.158 32 T CA -0.259 61.876 62.100 0.058 0.000 1.007 32 T CB 1.372 70.254 68.868 0.022 0.000 1.186 32 T HN 1.162 nan 8.240 nan 0.000 0.499 33 V N -0.313 119.674 119.914 0.121 0.000 2.398 33 V HA 0.583 4.706 4.120 0.006 0.000 0.286 33 V C -0.750 175.391 176.094 0.078 0.000 1.026 33 V CA -0.751 61.622 62.300 0.121 0.000 0.868 33 V CB 1.043 32.980 31.823 0.190 0.000 0.982 33 V HN 0.895 nan 8.190 nan 0.000 0.443 34 D N 3.833 124.270 120.400 0.061 0.000 2.362 34 D HA 0.475 5.118 4.640 0.006 0.000 0.242 34 D C 0.223 176.555 176.300 0.053 0.000 1.132 34 D CA 0.344 54.373 54.000 0.049 0.000 0.907 34 D CB 1.881 42.706 40.800 0.042 0.000 1.195 34 D HN 0.888 nan 8.370 nan 0.000 0.429 35 V N -0.762 119.180 119.914 0.047 0.000 3.001 35 V HA 0.757 4.881 4.120 0.006 0.000 0.314 35 V C -0.270 175.852 176.094 0.047 0.000 1.099 35 V CA -1.071 61.257 62.300 0.045 0.000 0.989 35 V CB 2.080 33.924 31.823 0.036 0.000 1.040 35 V HN 0.362 nan 8.190 nan 0.000 0.434 36 R N 1.231 121.756 120.500 0.043 0.000 2.832 36 R HA 0.741 5.085 4.340 0.006 0.000 0.271 36 R C -1.065 175.260 176.300 0.042 0.000 0.996 36 R CA -0.853 55.275 56.100 0.046 0.000 0.977 36 R CB 1.712 32.035 30.300 0.038 0.000 1.168 36 R HN 0.743 nan 8.270 nan 0.000 0.482 37 L N 1.220 122.480 121.223 0.061 0.000 2.380 37 L HA 0.424 4.767 4.340 0.006 0.000 0.273 37 L C 0.407 177.279 176.870 0.004 0.000 1.138 37 L CA 0.659 55.534 54.840 0.058 0.000 0.832 37 L CB 1.031 43.176 42.059 0.142 0.000 1.124 37 L HN 0.755 nan 8.230 nan 0.000 0.454 38 G N 2.394 111.143 108.800 -0.085 0.000 2.531 38 G HA2 0.073 4.036 3.960 0.006 0.000 0.253 38 G HA3 0.073 4.036 3.960 0.006 0.000 0.253 38 G C 0.109 174.911 174.900 -0.163 0.000 1.439 38 G CA -0.133 44.899 45.100 -0.112 0.000 1.056 38 G HN 0.679 nan 8.290 nan 0.000 0.555 39 N N -0.938 117.663 118.700 -0.164 0.000 2.291 39 N HA 0.125 4.868 4.740 0.006 0.000 0.244 39 N C -0.495 174.944 175.510 -0.119 0.000 1.216 39 N CA -0.073 52.956 53.050 -0.036 0.000 0.879 39 N CB 0.229 38.769 38.487 0.087 0.000 1.167 39 N HN 0.332 nan 8.380 nan 0.000 0.515 40 K N 0.393 120.515 120.400 -0.463 0.000 2.244 40 K HA 0.425 4.749 4.320 0.006 0.000 0.260 40 K C -1.149 175.077 176.600 -0.622 0.000 0.951 40 K CA -0.375 55.727 56.287 -0.309 0.000 0.826 40 K CB 1.418 33.804 32.500 -0.189 0.000 1.108 40 K HN -0.107 nan 8.250 nan 0.000 0.433 41 F N 0.447 120.379 119.950 -0.029 0.000 2.645 41 F HA 0.528 5.059 4.527 0.006 0.000 0.310 41 F C -0.187 175.595 175.800 -0.030 0.000 1.102 41 F CA -0.969 56.975 58.000 -0.094 0.000 0.952 41 F CB 2.058 40.943 39.000 -0.193 0.000 1.326 41 F HN 0.193 nan 8.300 nan 0.000 0.456 42 R N 0.141 120.712 120.500 0.118 0.000 2.673 42 R HA 0.713 5.057 4.340 0.006 0.000 0.281 42 R C -0.923 175.356 176.300 -0.035 0.000 0.991 42 R CA -0.700 55.403 56.100 0.004 0.000 0.896 42 R CB 2.631 32.849 30.300 -0.137 0.000 1.201 42 R HN 0.893 nan 8.270 nan 0.000 0.457 43 T N -1.153 113.372 114.554 -0.049 0.000 2.841 43 T HA 0.650 5.004 4.350 0.006 0.000 0.276 43 T C -0.463 174.055 174.700 -0.303 0.000 1.003 43 T CA -0.613 61.486 62.100 -0.003 0.000 0.995 43 T CB 0.859 69.859 68.868 0.220 0.000 1.260 43 T HN 0.199 nan 8.240 nan 0.000 0.581 44 F N -0.042 119.987 119.950 0.132 0.000 2.538 44 F HA 0.638 5.169 4.527 0.005 0.000 0.325 44 F C 0.641 176.485 175.800 0.074 0.000 1.066 44 F CA -1.242 56.812 58.000 0.090 0.000 0.946 44 F CB 1.976 41.028 39.000 0.086 0.000 1.199 44 F HN 0.396 nan 8.300 nan 0.000 0.473 45 R N 0.761 121.366 120.500 0.176 0.000 2.363 45 R HA 0.332 4.675 4.340 0.006 0.000 0.297 45 R C 0.885 177.173 176.300 -0.020 0.000 1.208 45 R CA -0.432 55.714 56.100 0.077 0.000 1.121 45 R CB 1.038 31.325 30.300 -0.023 0.000 1.124 45 R HN 0.960 nan 8.270 nan 0.000 0.561 46 G N 1.986 110.833 108.800 0.079 0.000 2.470 46 G HA2 -0.276 3.687 3.960 0.006 0.000 0.220 46 G HA3 -0.276 3.687 3.960 0.006 0.000 0.220 46 G C 1.161 176.069 174.900 0.013 0.000 1.121 46 G CA 0.368 45.501 45.100 0.055 0.000 0.766 46 G HN 0.763 nan 8.290 nan 0.000 0.553 47 H N 0.472 119.582 119.070 0.068 0.000 2.567 47 H HA -0.017 4.543 4.556 0.006 0.000 0.276 47 H C 1.781 177.140 175.328 0.051 0.000 1.016 47 H CA 1.450 57.531 56.048 0.054 0.000 1.186 47 H CB -0.628 29.160 29.762 0.044 0.000 1.351 47 H HN 0.396 nan 8.280 nan 0.000 0.605 48 T N -2.320 112.074 114.554 -0.267 0.000 3.057 48 T HA 0.537 4.891 4.350 0.006 0.000 0.254 48 T C 0.887 175.568 174.700 -0.032 0.000 1.094 48 T CA 0.162 62.178 62.100 -0.140 0.000 1.088 48 T CB 0.315 69.059 68.868 -0.208 0.000 0.934 48 T HN 0.541 nan 8.240 nan 0.000 0.497 49 A N -0.270 122.546 122.820 -0.006 0.000 2.572 49 A HA 0.888 5.211 4.320 0.006 0.000 0.295 49 A C 1.010 178.646 177.584 0.087 0.000 1.072 49 A CA -0.351 51.704 52.037 0.030 0.000 0.691 49 A CB 0.754 19.748 19.000 -0.010 0.000 1.291 49 A HN 0.242 nan 8.150 nan 0.000 0.404 50 A N 0.473 123.387 122.820 0.157 0.000 1.930 50 A HA 0.551 4.874 4.320 0.006 0.000 0.215 50 A C 0.530 178.319 177.584 0.342 0.000 1.176 50 A CA 1.751 53.927 52.037 0.233 0.000 0.632 50 A CB -0.437 18.724 19.000 0.268 0.000 0.819 50 A HN 1.881 nan 8.150 nan 0.000 0.445 51 F N -3.965 115.995 119.950 0.016 0.000 2.817 51 F HA 0.701 5.231 4.527 0.006 0.000 0.317 51 F C -1.449 174.363 175.800 0.020 0.000 1.168 51 F CA -1.580 56.429 58.000 0.015 0.000 0.911 51 F CB 0.902 39.908 39.000 0.011 0.000 1.337 51 F HN -0.158 nan 8.300 nan 0.000 0.464 52 I N 1.724 122.200 120.570 -0.156 0.000 2.378 52 I HA 0.245 4.418 4.170 0.006 0.000 0.291 52 I C -1.137 174.836 176.117 -0.240 0.000 0.992 52 I CA -0.523 60.607 61.300 -0.284 0.000 1.154 52 I CB 1.553 39.506 38.000 -0.078 0.000 1.315 52 I HN 0.520 nan 8.210 nan 0.000 0.448 53 D N 7.195 127.380 120.400 -0.359 0.000 2.479 53 D HA 0.209 4.853 4.640 0.006 0.000 0.218 53 D C 1.134 177.422 176.300 -0.020 0.000 1.131 53 D CA -0.151 53.796 54.000 -0.087 0.000 0.916 53 D CB 0.814 41.568 40.800 -0.077 0.000 1.022 53 D HN 0.471 nan 8.370 nan 0.000 0.515 54 L N 1.736 122.974 121.223 0.026 0.000 2.137 54 L HA -0.237 4.107 4.340 0.006 0.000 0.213 54 L C 1.600 178.486 176.870 0.027 0.000 1.085 54 L CA 1.216 56.073 54.840 0.028 0.000 0.760 54 L CB -0.309 41.776 42.059 0.043 0.000 0.893 54 L HN 0.288 nan 8.230 nan 0.000 0.434 55 S N -1.501 114.221 115.700 0.036 0.000 2.603 55 S HA 0.244 4.718 4.470 0.006 0.000 0.232 55 S C 0.944 175.562 174.600 0.029 0.000 1.016 55 S CA -0.020 58.198 58.200 0.031 0.000 0.976 55 S CB 0.496 63.717 63.200 0.036 0.000 0.921 55 S HN 0.390 nan 8.310 nan 0.000 0.516 56 G N 2.874 111.691 108.800 0.028 0.000 2.647 56 G HA2 0.378 4.341 3.960 0.006 0.000 0.271 56 G HA3 0.378 4.341 3.960 0.006 0.000 0.271 56 G C -2.783 172.122 174.900 0.008 0.000 1.300 56 G CA -1.184 43.931 45.100 0.025 0.000 0.997 56 G HN 0.117 nan 8.290 nan 0.000 0.533 57 P HA 0.045 nan 4.420 nan 0.000 0.260 57 P C 0.758 178.054 177.300 -0.008 0.000 1.172 57 P CA 0.040 63.141 63.100 0.002 0.000 0.760 57 P CB 0.790 32.492 31.700 0.004 0.000 0.773 58 K N 4.642 125.038 120.400 -0.007 0.000 2.077 58 K HA -0.280 4.044 4.320 0.006 0.000 0.213 58 K C 1.023 177.614 176.600 -0.014 0.000 1.051 58 K CA 2.307 58.588 56.287 -0.010 0.000 0.929 58 K CB -0.384 32.110 32.500 -0.009 0.000 0.715 58 K HN 0.416 nan 8.250 nan 0.000 0.451 59 D N 0.445 120.837 120.400 -0.012 0.000 2.123 59 D HA -0.205 4.439 4.640 0.006 0.000 0.196 59 D C 1.670 177.959 176.300 -0.019 0.000 0.992 59 D CA 1.461 55.454 54.000 -0.013 0.000 0.833 59 D CB -0.307 40.488 40.800 -0.009 0.000 0.954 59 D HN 0.537 nan 8.370 nan 0.000 0.455 60 E N 0.271 120.457 120.200 -0.024 0.000 2.285 60 E HA -0.045 4.308 4.350 0.006 0.000 0.194 60 E C 2.330 178.894 176.600 -0.061 0.000 0.997 60 E CA 0.054 56.431 56.400 -0.038 0.000 0.845 60 E CB 0.365 30.043 29.700 -0.036 0.000 0.782 60 E HN 0.081 nan 8.360 nan 0.000 0.491 61 V N 0.231 120.114 119.914 -0.052 0.000 2.453 61 V HA -0.193 3.931 4.120 0.006 0.000 0.247 61 V C 2.271 178.341 176.094 -0.039 0.000 1.048 61 V CA 1.536 63.801 62.300 -0.058 0.000 1.049 61 V CB -0.184 31.616 31.823 -0.038 0.000 0.672 61 V HN 0.201 nan 8.190 nan 0.000 0.457 62 S N -0.303 115.381 115.700 -0.026 0.000 2.382 62 S HA -0.148 4.326 4.470 0.006 0.000 0.228 62 S C 2.166 176.755 174.600 -0.017 0.000 1.027 62 S CA 1.458 59.648 58.200 -0.015 0.000 0.991 62 S CB -0.268 62.925 63.200 -0.012 0.000 0.823 62 S HN 0.619 nan 8.310 nan 0.000 0.469 63 A N 1.221 124.026 122.820 -0.025 0.000 1.877 63 A HA 0.166 4.490 4.320 0.006 0.000 0.216 63 A C 2.386 179.951 177.584 -0.031 0.000 1.186 63 A CA 1.797 53.820 52.037 -0.024 0.000 0.620 63 A CB -1.267 17.718 19.000 -0.025 0.000 0.822 63 A HN 0.623 nan 8.150 nan 0.000 0.443 64 A N -0.122 122.668 122.820 -0.050 0.000 1.858 64 A HA -0.070 4.253 4.320 0.006 0.000 0.216 64 A C 2.172 179.739 177.584 -0.028 0.000 1.190 64 A CA 1.523 53.523 52.037 -0.062 0.000 0.617 64 A CB -0.743 18.185 19.000 -0.121 0.000 0.827 64 A HN 0.466 nan 8.150 nan 0.000 0.443 65 L N -0.403 120.811 121.223 -0.014 0.000 2.081 65 L HA -0.244 4.100 4.340 0.006 0.000 0.212 65 L C 2.039 178.918 176.870 0.014 0.000 1.080 65 L CA 1.626 56.477 54.840 0.019 0.000 0.754 65 L CB -0.735 41.340 42.059 0.028 0.000 0.893 65 L HN 0.349 nan 8.230 nan 0.000 0.433 66 D N -0.281 120.119 120.400 0.000 0.000 2.144 66 D HA -0.122 4.522 4.640 0.006 0.000 0.200 66 D C 2.316 178.611 176.300 -0.009 0.000 0.978 66 D CA 0.978 54.976 54.000 -0.004 0.000 0.833 66 D CB -0.062 40.736 40.800 -0.004 0.000 0.961 66 D HN 0.322 nan 8.370 nan 0.000 0.470 67 R N 0.415 120.906 120.500 -0.016 0.000 2.153 67 R HA 0.003 4.346 4.340 0.006 0.000 0.218 67 R C 2.219 178.498 176.300 -0.034 0.000 1.072 67 R CA 0.804 56.887 56.100 -0.029 0.000 0.990 67 R CB -0.109 30.169 30.300 -0.037 0.000 0.889 67 R HN 0.255 nan 8.270 nan 0.000 0.452 68 V N -2.018 117.895 119.914 -0.002 0.000 3.354 68 V HA 0.178 4.302 4.120 0.006 0.000 0.258 68 V C 0.837 176.954 176.094 0.037 0.000 1.159 68 V CA 0.248 62.570 62.300 0.037 0.000 1.125 68 V CB -0.012 31.880 31.823 0.114 0.000 0.774 68 V HN -0.022 nan 8.190 nan 0.000 0.464 69 M N 3.169 122.762 119.600 -0.011 0.000 2.146 69 M HA 0.403 4.887 4.480 0.006 0.000 0.357 69 M C 0.707 176.961 176.300 -0.076 0.000 1.261 69 M CA 0.341 55.576 55.300 -0.109 0.000 1.106 69 M CB 0.673 33.212 32.600 -0.102 0.000 1.612 69 M HN 0.627 nan 8.290 nan 0.000 0.470 70 S N 2.271 117.916 115.700 -0.091 0.000 2.598 70 S HA 0.150 4.624 4.470 0.006 0.000 0.256 70 S C -0.025 174.564 174.600 -0.017 0.000 1.350 70 S CA -0.330 57.855 58.200 -0.024 0.000 0.984 70 S CB 0.678 63.883 63.200 0.008 0.000 0.930 70 S HN 0.620 nan 8.310 nan 0.000 0.577 71 D N 0.109 120.518 120.400 0.013 0.000 2.433 71 D HA 0.259 4.902 4.640 0.006 0.000 0.255 71 D C -0.056 176.263 176.300 0.031 0.000 1.226 71 D CA -0.325 53.685 54.000 0.016 0.000 1.015 71 D CB 0.393 41.207 40.800 0.024 0.000 1.091 71 D HN 0.729 nan 8.370 nan 0.000 0.527 72 E N 0.242 120.461 120.200 0.032 0.000 2.376 72 E HA 0.143 4.497 4.350 0.006 0.000 0.266 72 E C -0.556 176.100 176.600 0.092 0.000 1.009 72 E CA -0.139 56.290 56.400 0.050 0.000 0.902 72 E CB 0.399 30.116 29.700 0.029 0.000 0.972 72 E HN 0.266 nan 8.360 nan 0.000 0.439 73 I N 5.049 125.714 120.570 0.158 0.000 2.312 73 I HA 0.121 4.295 4.170 0.006 0.000 0.291 73 I C -0.685 175.599 176.117 0.277 0.000 1.031 73 I CA -0.572 60.864 61.300 0.226 0.000 1.293 73 I CB 1.221 39.413 38.000 0.321 0.000 1.403 73 I HN 0.219 nan 8.210 nan 0.000 0.484 74 V N 7.567 127.603 119.914 0.202 0.000 2.409 74 V HA 0.381 4.504 4.120 0.006 0.000 0.291 74 V C 0.118 176.323 176.094 0.186 0.000 1.020 74 V CA -0.704 61.712 62.300 0.192 0.000 0.848 74 V CB 1.440 33.329 31.823 0.110 0.000 0.990 74 V HN 0.476 nan 8.190 nan 0.000 0.430 75 L N 3.993 125.356 121.223 0.232 0.000 2.349 75 L HA 0.438 4.782 4.340 0.006 0.000 0.275 75 L C 0.170 177.106 176.870 0.110 0.000 1.115 75 L CA -0.409 54.528 54.840 0.162 0.000 0.820 75 L CB 0.630 42.794 42.059 0.175 0.000 1.135 75 L HN 0.555 nan 8.230 nan 0.000 0.445 76 D N 2.159 122.605 120.400 0.076 0.000 2.344 76 D HA 0.078 4.722 4.640 0.006 0.000 0.244 76 D C 0.197 176.528 176.300 0.052 0.000 1.134 76 D CA -0.370 53.665 54.000 0.058 0.000 0.930 76 D CB 0.721 41.548 40.800 0.046 0.000 1.175 76 D HN 0.360 nan 8.370 nan 0.000 0.437 77 E N 0.067 120.293 120.200 0.044 0.000 2.568 77 E HA 0.138 4.492 4.350 0.006 0.000 0.262 77 E C 1.134 177.753 176.600 0.031 0.000 0.961 77 E CA 0.717 57.140 56.400 0.037 0.000 0.945 77 E CB 0.385 30.104 29.700 0.031 0.000 0.924 77 E HN 0.742 nan 8.360 nan 0.000 0.467 78 G N 3.121 111.937 108.800 0.027 0.000 2.189 78 G HA2 -0.331 3.632 3.960 0.006 0.000 0.267 78 G HA3 -0.331 3.632 3.960 0.006 0.000 0.267 78 G C 0.152 175.061 174.900 0.014 0.000 0.975 78 G CA 0.606 45.718 45.100 0.019 0.000 0.644 78 G HN 0.538 nan 8.290 nan 0.000 0.537 79 E N 0.496 120.706 120.200 0.018 0.000 2.266 79 E HA 0.623 4.976 4.350 0.006 0.000 0.277 79 E C 0.457 177.026 176.600 -0.051 0.000 1.018 79 E CA 0.065 56.466 56.400 0.001 0.000 0.840 79 E CB 1.426 31.140 29.700 0.022 0.000 1.082 79 E HN 0.565 nan 8.360 nan 0.000 0.395 80 A N 2.540 125.264 122.820 -0.160 0.000 2.311 80 A HA 0.493 4.816 4.320 0.006 0.000 0.334 80 A C -1.192 176.135 177.584 -0.430 0.000 1.139 80 A CA -0.561 51.270 52.037 -0.342 0.000 0.830 80 A CB 0.574 19.211 19.000 -0.605 0.000 1.234 80 A HN 0.624 nan 8.150 nan 0.000 0.483 81 F N 1.210 120.798 119.950 -0.603 0.000 2.411 81 F HA 0.541 5.072 4.527 0.007 0.000 0.355 81 F C -1.018 174.432 175.800 -0.583 0.000 1.117 81 F CA -0.170 57.450 58.000 -0.634 0.000 1.139 81 F CB 0.536 38.917 39.000 -1.032 0.000 1.120 81 F HN 0.491 nan 8.300 nan 0.000 0.493 82 Y N 7.179 127.146 120.300 -0.556 0.000 2.425 82 Y HA 0.343 4.897 4.550 0.007 0.000 0.347 82 Y C -0.384 175.283 175.900 -0.388 0.000 0.976 82 Y CA -0.635 57.217 58.100 -0.413 0.000 1.190 82 Y CB 0.894 39.109 38.460 -0.408 0.000 1.136 82 Y HN 0.464 nan 8.280 nan 0.000 0.517 83 L N 5.630 126.822 121.223 -0.051 0.000 2.255 83 L HA 0.331 4.675 4.340 0.006 0.000 0.289 83 L C -0.459 176.361 176.870 -0.084 0.000 1.046 83 L CA -0.132 54.758 54.840 0.082 0.000 0.816 83 L CB -0.204 41.917 42.059 0.103 0.000 1.197 83 L HN 0.550 nan 8.230 nan 0.000 0.427 84 H N 5.011 124.105 119.070 0.040 0.000 2.482 84 H HA 0.356 4.916 4.556 0.006 0.000 0.344 84 H C -2.231 173.059 175.328 -0.063 0.000 1.151 84 H CA -1.870 54.172 56.048 -0.009 0.000 1.300 84 H CB 1.156 30.911 29.762 -0.010 0.000 1.494 84 H HN 0.422 nan 8.280 nan 0.000 0.542 85 P HA -0.056 nan 4.420 nan 0.000 0.261 85 P C 0.759 178.007 177.300 -0.086 0.000 1.173 85 P CA 1.391 64.452 63.100 -0.065 0.000 0.760 85 P CB 0.208 31.898 31.700 -0.017 0.000 0.783 86 G N 1.819 110.455 108.800 -0.274 0.000 2.143 86 G HA2 -0.195 3.769 3.960 0.006 0.000 0.249 86 G HA3 -0.195 3.769 3.960 0.006 0.000 0.249 86 G C -0.096 174.813 174.900 0.015 0.000 0.981 86 G CA -0.328 44.688 45.100 -0.141 0.000 0.665 86 G HN 0.535 nan 8.290 nan 0.000 0.528 87 E N 0.033 120.217 120.200 -0.028 0.000 2.518 87 E HA 0.349 4.702 4.350 0.006 0.000 0.240 87 E C 0.154 176.903 176.600 0.248 0.000 0.996 87 E CA -0.933 55.560 56.400 0.154 0.000 0.768 87 E CB 1.207 31.014 29.700 0.178 0.000 1.329 87 E HN 0.329 nan 8.360 nan 0.000 0.408 88 L N 2.418 123.839 121.223 0.330 0.000 2.615 88 L HA 0.129 4.473 4.340 0.006 0.000 0.284 88 L C -0.418 176.766 176.870 0.524 0.000 1.237 88 L CA 0.655 55.725 54.840 0.384 0.000 0.905 88 L CB 0.180 42.334 42.059 0.159 0.000 1.149 88 L HN 0.534 nan 8.230 nan 0.000 0.499 89 A N 5.849 128.958 122.820 0.481 0.000 2.539 89 A HA 0.721 5.044 4.320 0.006 0.000 0.296 89 A C -1.169 176.563 177.584 0.247 0.000 1.073 89 A CA -0.793 51.500 52.037 0.427 0.000 0.700 89 A CB 1.045 20.250 19.000 0.342 0.000 1.296 89 A HN 0.667 nan 8.150 nan 0.000 0.405 90 L N 0.919 122.208 121.223 0.111 0.000 2.357 90 L HA 0.769 5.113 4.340 0.006 0.000 0.273 90 L C 0.637 177.424 176.870 -0.138 0.000 1.080 90 L CA -0.203 54.613 54.840 -0.041 0.000 0.803 90 L CB 1.508 43.531 42.059 -0.060 0.000 1.174 90 L HN 0.980 nan 8.230 nan 0.000 0.443 91 A N 2.175 124.811 122.820 -0.306 0.000 2.733 91 A HA 0.876 5.200 4.320 0.006 0.000 0.299 91 A C -1.441 175.915 177.584 -0.380 0.000 1.252 91 A CA -0.495 51.284 52.037 -0.431 0.000 0.677 91 A CB 1.822 20.558 19.000 -0.441 0.000 1.361 91 A HN 0.405 nan 8.150 nan 0.000 0.528 92 V N -0.112 119.574 119.914 -0.381 0.000 3.120 92 V HA 0.635 4.758 4.120 0.006 0.000 0.303 92 V C -0.099 175.883 176.094 -0.186 0.000 1.238 92 V CA 0.204 62.357 62.300 -0.245 0.000 1.008 92 V CB 2.269 33.978 31.823 -0.190 0.000 1.064 92 V HN 1.655 nan 8.190 nan 0.000 0.434 93 T N 2.726 117.213 114.554 -0.112 0.000 2.898 93 T HA 0.277 4.630 4.350 0.006 0.000 0.301 93 T C 1.010 175.687 174.700 -0.039 0.000 1.049 93 T CA 0.396 62.463 62.100 -0.055 0.000 1.095 93 T CB 1.098 69.953 68.868 -0.021 0.000 0.976 93 T HN 0.889 nan 8.240 nan 0.000 0.539 94 L N 0.558 121.771 121.223 -0.016 0.000 2.017 94 L HA 0.138 4.481 4.340 0.006 0.000 0.208 94 L C 0.787 177.663 176.870 0.010 0.000 1.073 94 L CA 1.658 56.495 54.840 -0.005 0.000 0.745 94 L CB -1.297 40.768 42.059 0.009 0.000 0.894 94 L HN 0.764 nan 8.230 nan 0.000 0.432 95 E N 0.283 120.498 120.200 0.025 0.000 2.392 95 E HA 0.221 4.575 4.350 0.006 0.000 0.264 95 E C -0.118 176.518 176.600 0.059 0.000 1.024 95 E CA 0.239 56.665 56.400 0.043 0.000 0.903 95 E CB 0.630 30.365 29.700 0.058 0.000 0.963 95 E HN 0.258 nan 8.360 nan 0.000 0.432 96 S N 1.505 117.242 115.700 0.061 0.000 2.541 96 S HA 0.536 5.010 4.470 0.006 0.000 0.283 96 S C -0.813 173.853 174.600 0.110 0.000 1.196 96 S CA -0.760 57.489 58.200 0.082 0.000 1.062 96 S CB 0.535 63.755 63.200 0.034 0.000 1.009 96 S HN 0.248 nan 8.310 nan 0.000 0.502 97 V N 3.858 123.885 119.914 0.187 0.000 2.604 97 V HA 0.575 4.699 4.120 0.006 0.000 0.305 97 V C -0.267 175.943 176.094 0.193 0.000 1.043 97 V CA -0.662 61.770 62.300 0.221 0.000 0.888 97 V CB 2.173 34.179 31.823 0.305 0.000 0.995 97 V HN 0.927 nan 8.190 nan 0.000 0.429 98 T N 5.755 120.383 114.554 0.124 0.000 2.840 98 T HA 0.600 4.953 4.350 0.006 0.000 0.287 98 T C -0.619 174.149 174.700 0.113 0.000 0.991 98 T CA -0.302 61.839 62.100 0.068 0.000 0.964 98 T CB 0.824 69.690 68.868 -0.003 0.000 0.954 98 T HN 0.353 nan 8.240 nan 0.000 0.438 99 L N 5.895 127.212 121.223 0.157 0.000 2.309 99 L HA 0.514 4.857 4.340 0.006 0.000 0.282 99 L C -1.908 175.039 176.870 0.128 0.000 1.036 99 L CA -2.373 52.557 54.840 0.150 0.000 0.806 99 L CB 1.722 43.884 42.059 0.173 0.000 1.220 99 L HN 0.340 nan 8.230 nan 0.000 0.429 100 P HA 0.067 nan 4.420 nan 0.000 0.275 100 P C 0.014 177.391 177.300 0.128 0.000 1.266 100 P CA -0.403 62.777 63.100 0.134 0.000 0.793 100 P CB 0.863 32.672 31.700 0.182 0.000 1.074 101 A N 0.341 123.224 122.820 0.105 0.000 2.206 101 A HA -0.075 4.249 4.320 0.006 0.000 0.211 101 A C 0.941 178.585 177.584 0.101 0.000 1.158 101 A CA 1.071 53.164 52.037 0.093 0.000 0.761 101 A CB -1.094 17.948 19.000 0.071 0.000 0.801 101 A HN 0.606 nan 8.150 nan 0.000 0.473 102 D N -1.509 118.975 120.400 0.140 0.000 2.424 102 D HA 0.361 5.004 4.640 0.006 0.000 0.220 102 D C -0.243 176.149 176.300 0.154 0.000 1.150 102 D CA -0.192 53.900 54.000 0.153 0.000 0.831 102 D CB 0.029 40.945 40.800 0.193 0.000 0.981 102 D HN 0.198 nan 8.370 nan 0.000 0.500 103 L N 0.235 121.524 121.223 0.111 0.000 2.445 103 L HA 0.569 4.913 4.340 0.006 0.000 0.262 103 L C -1.554 175.319 176.870 0.006 0.000 0.974 103 L CA -1.150 53.712 54.840 0.038 0.000 0.822 103 L CB 2.359 44.422 42.059 0.007 0.000 1.339 103 L HN -0.114 nan 8.230 nan 0.000 0.409 104 V N 3.412 123.299 119.914 -0.045 0.000 2.715 104 V HA 0.977 5.101 4.120 0.006 0.000 0.310 104 V C -0.054 175.864 176.094 -0.294 0.000 1.054 104 V CA 0.169 62.343 62.300 -0.211 0.000 0.928 104 V CB 1.896 33.544 31.823 -0.291 0.000 1.007 104 V HN 0.897 nan 8.190 nan 0.000 0.437 105 G N 3.798 112.275 108.800 -0.537 0.000 2.473 105 G HA2 0.661 4.625 3.960 0.006 0.000 0.321 105 G HA3 0.661 4.625 3.960 0.006 0.000 0.321 105 G C -2.081 172.216 174.900 -1.005 0.000 1.200 105 G CA -0.659 44.062 45.100 -0.633 0.000 0.963 105 G HN 0.723 nan 8.290 nan 0.000 0.483 106 W N 0.765 121.774 121.300 -0.484 0.000 2.781 106 W HA 0.505 5.166 4.660 0.001 0.000 0.333 106 W C -0.579 175.742 176.519 -0.330 0.000 1.047 106 W CA -0.832 56.243 57.345 -0.451 0.000 1.236 106 W CB 2.209 31.444 29.460 -0.374 0.000 1.394 106 W HN 0.454 nan 8.180 nan 0.000 0.466 107 L N 4.718 125.922 121.223 -0.033 0.000 2.276 107 L HA 0.517 4.860 4.340 0.006 0.000 0.286 107 L C -0.380 176.613 176.870 0.205 0.000 1.061 107 L CA 0.287 55.138 54.840 0.018 0.000 0.807 107 L CB 0.308 42.327 42.059 -0.066 0.000 1.177 107 L HN 0.304 nan 8.230 nan 0.000 0.429 108 D N 3.385 123.865 120.400 0.134 0.000 2.272 108 D HA 0.456 5.099 4.640 0.006 0.000 0.247 108 D C 0.120 176.490 176.300 0.117 0.000 0.990 108 D CA -0.150 53.933 54.000 0.138 0.000 0.931 108 D CB 1.909 42.754 40.800 0.076 0.000 1.195 108 D HN 0.745 nan 8.370 nan 0.000 0.477 109 G N 0.239 109.100 108.800 0.101 0.000 2.624 109 G HA2 0.387 4.351 3.960 0.006 0.000 0.217 109 G HA3 0.387 4.351 3.960 0.006 0.000 0.217 109 G C -0.256 174.677 174.900 0.054 0.000 1.506 109 G CA -0.371 44.779 45.100 0.083 0.000 1.072 109 G HN 0.323 nan 8.290 nan 0.000 0.568 110 R N -0.986 119.538 120.500 0.040 0.000 2.575 110 R HA 0.376 4.719 4.340 0.006 0.000 0.293 110 R C 0.813 177.120 176.300 0.011 0.000 0.983 110 R CA -0.449 55.666 56.100 0.025 0.000 0.887 110 R CB 1.932 32.247 30.300 0.025 0.000 1.184 110 R HN 0.485 nan 8.270 nan 0.000 0.445 111 S N 0.887 116.591 115.700 0.006 0.000 2.387 111 S HA -0.169 4.305 4.470 0.006 0.000 0.230 111 S C 1.477 176.075 174.600 -0.003 0.000 1.035 111 S CA 2.013 60.213 58.200 -0.001 0.000 1.014 111 S CB 0.055 63.254 63.200 -0.002 0.000 0.836 111 S HN 0.638 nan 8.310 nan 0.000 0.466 112 S N 0.824 116.523 115.700 -0.002 0.000 2.399 112 S HA 0.071 4.545 4.470 0.006 0.000 0.231 112 S C 1.640 176.233 174.600 -0.013 0.000 1.022 112 S CA 1.048 59.244 58.200 -0.006 0.000 0.983 112 S CB -0.258 62.939 63.200 -0.005 0.000 0.803 112 S HN 0.468 nan 8.310 nan 0.000 0.480 113 L N 0.608 121.824 121.223 -0.011 0.000 2.127 113 L HA 0.086 4.430 4.340 0.006 0.000 0.203 113 L C 2.776 179.635 176.870 -0.018 0.000 1.080 113 L CA 0.856 55.684 54.840 -0.021 0.000 0.768 113 L CB -0.731 41.318 42.059 -0.017 0.000 0.924 113 L HN 0.267 nan 8.230 nan 0.000 0.444 114 A N 0.686 123.501 122.820 -0.009 0.000 1.917 114 A HA -0.236 4.088 4.320 0.006 0.000 0.219 114 A C 2.284 179.861 177.584 -0.011 0.000 1.182 114 A CA 1.690 53.722 52.037 -0.009 0.000 0.633 114 A CB -0.566 18.427 19.000 -0.010 0.000 0.819 114 A HN 0.365 nan 8.150 nan 0.000 0.448 115 R N -0.878 119.615 120.500 -0.012 0.000 2.339 115 R HA 0.165 4.509 4.340 0.006 0.000 0.199 115 R C 0.658 176.949 176.300 -0.015 0.000 1.018 115 R CA 0.535 56.628 56.100 -0.012 0.000 1.036 115 R CB -0.198 30.096 30.300 -0.011 0.000 0.899 115 R HN 0.493 nan 8.270 nan 0.000 0.473 116 L N -1.018 120.193 121.223 -0.021 0.000 2.808 116 L HA 0.307 4.651 4.340 0.006 0.000 0.246 116 L C 0.821 177.672 176.870 -0.032 0.000 1.153 116 L CA 0.005 54.828 54.840 -0.029 0.000 0.956 116 L CB 0.977 43.012 42.059 -0.039 0.000 1.270 116 L HN 0.339 nan 8.230 nan 0.000 0.528 117 G N 1.301 110.089 108.800 -0.021 0.000 2.141 117 G HA2 -0.276 3.688 3.960 0.006 0.000 0.242 117 G HA3 -0.276 3.688 3.960 0.006 0.000 0.242 117 G C -0.237 174.655 174.900 -0.013 0.000 0.982 117 G CA -0.049 45.044 45.100 -0.012 0.000 0.662 117 G HN 0.162 nan 8.290 nan 0.000 0.527 118 L N 1.737 122.947 121.223 -0.022 0.000 2.268 118 L HA 0.774 5.117 4.340 0.006 0.000 0.289 118 L C 0.651 177.546 176.870 0.043 0.000 1.064 118 L CA -0.654 54.174 54.840 -0.019 0.000 0.824 118 L CB 0.436 42.442 42.059 -0.088 0.000 1.202 118 L HN 0.225 nan 8.230 nan 0.000 0.433 119 M N 4.821 124.481 119.600 0.101 0.000 2.211 119 M HA 0.175 4.659 4.480 0.006 0.000 0.356 119 M C 1.128 177.553 176.300 0.208 0.000 1.216 119 M CA -0.226 55.124 55.300 0.084 0.000 1.134 119 M CB 1.362 34.002 32.600 0.067 0.000 1.564 119 M HN 0.590 nan 8.290 nan 0.000 0.463 120 V N -0.600 119.397 119.914 0.138 0.000 3.660 120 V HA 0.224 4.347 4.120 0.006 0.000 0.276 120 V C -0.064 176.072 176.094 0.071 0.000 1.317 120 V CA 0.592 63.032 62.300 0.233 0.000 1.097 120 V CB -1.142 30.834 31.823 0.255 0.000 0.863 120 V HN 1.027 nan 8.190 nan 0.000 0.438 121 H N -2.581 116.498 119.070 0.015 0.000 2.966 121 H HA 0.774 5.334 4.556 0.006 0.000 0.330 121 H C -1.478 173.840 175.328 -0.017 0.000 1.292 121 H CA -0.952 55.075 56.048 -0.035 0.000 1.127 121 H CB 1.826 31.561 29.762 -0.045 0.000 1.863 121 H HN -0.152 nan 8.280 nan 0.000 0.543 122 V N 2.615 122.610 119.914 0.134 0.000 2.266 122 V HA 0.211 4.334 4.120 0.006 0.000 0.266 122 V C 0.069 176.254 176.094 0.151 0.000 1.036 122 V CA 0.033 62.361 62.300 0.046 0.000 0.828 122 V CB -0.024 31.803 31.823 0.007 0.000 1.081 122 V HN 1.289 nan 8.190 nan 0.000 0.449 123 T N 0.901 115.592 114.554 0.228 0.000 3.433 123 T HA -0.146 4.207 4.350 0.006 0.000 0.412 123 T C -0.025 174.790 174.700 0.192 0.000 0.768 123 T CA 0.876 63.109 62.100 0.221 0.000 2.077 123 T CB -1.384 67.533 68.868 0.082 0.000 1.700 123 T HN 2.157 nan 8.240 nan 0.000 0.666 124 A N 1.917 124.848 122.820 0.184 0.000 2.480 124 A HA 0.627 4.951 4.320 0.006 0.000 0.302 124 A C -0.010 177.447 177.584 -0.211 0.000 1.151 124 A CA -0.170 51.874 52.037 0.012 0.000 0.907 124 A CB -0.112 18.885 19.000 -0.005 0.000 1.487 124 A HN 1.515 nan 8.150 nan 0.000 0.396 125 H N -0.574 118.197 119.070 -0.497 0.000 2.750 125 H HA 0.471 5.030 4.556 0.005 0.000 0.252 125 H C 0.250 175.364 175.328 -0.356 0.000 1.176 125 H CA -0.396 55.292 56.048 -0.598 0.000 0.987 125 H CB 0.321 29.506 29.762 -0.960 0.000 1.810 125 H HN 0.416 nan 8.280 nan 0.000 0.630 126 R N 1.972 122.134 120.500 -0.563 0.000 2.221 126 R HA 0.246 4.590 4.340 0.006 0.000 0.327 126 R C -0.823 174.995 176.300 -0.802 0.000 1.033 126 R CA -0.744 54.817 56.100 -0.899 0.000 0.887 126 R CB 0.576 30.405 30.300 -0.784 0.000 1.057 126 R HN 0.280 nan 8.270 nan 0.000 0.455 127 I N 4.668 124.717 120.570 -0.870 0.000 2.306 127 I HA 0.166 4.340 4.170 0.006 0.000 0.288 127 I C 0.115 175.891 176.117 -0.567 0.000 1.036 127 I CA -0.524 60.319 61.300 -0.762 0.000 1.221 127 I CB 0.815 38.433 38.000 -0.637 0.000 1.385 127 I HN 0.493 nan 8.210 nan 0.000 0.472 128 D N 8.537 128.658 120.400 -0.464 0.000 2.357 128 D HA 0.181 4.825 4.640 0.006 0.000 0.242 128 D C -2.133 174.141 176.300 -0.044 0.000 1.153 128 D CA -0.967 52.879 54.000 -0.257 0.000 0.918 128 D CB 0.854 41.525 40.800 -0.214 0.000 1.181 128 D HN 0.260 nan 8.370 nan 0.000 0.435 129 P HA 0.034 nan 4.420 nan 0.000 0.263 129 P C 0.736 178.126 177.300 0.150 0.000 1.195 129 P CA 0.389 63.533 63.100 0.073 0.000 0.762 129 P CB 0.626 32.361 31.700 0.058 0.000 0.799 130 G N 2.550 111.448 108.800 0.165 0.000 2.213 130 G HA2 -0.193 3.771 3.960 0.006 0.000 0.226 130 G HA3 -0.193 3.771 3.960 0.006 0.000 0.226 130 G C -0.089 174.943 174.900 0.220 0.000 0.992 130 G CA -0.416 44.791 45.100 0.178 0.000 0.632 130 G HN 0.604 nan 8.290 nan 0.000 0.511 131 W N 1.974 123.307 121.300 0.057 0.000 2.223 131 W HA 0.554 5.218 4.660 0.006 0.000 0.334 131 W C -0.264 176.279 176.519 0.039 0.000 1.334 131 W CA 0.980 58.335 57.345 0.018 0.000 1.246 131 W CB 1.041 30.425 29.460 -0.127 0.000 1.184 131 W HN 0.371 nan 8.180 nan 0.000 0.563 132 S N 4.220 119.300 115.700 -1.034 0.000 2.668 132 S HA 0.712 5.186 4.470 0.006 0.000 0.277 132 S C -0.445 173.493 174.600 -1.103 0.000 1.170 132 S CA 0.322 58.048 58.200 -0.790 0.000 0.994 132 S CB 0.698 63.688 63.200 -0.350 0.000 1.051 132 S HN 1.110 nan 8.310 nan 0.000 0.484 133 G N 2.196 110.618 108.800 -0.630 0.000 2.361 133 G HA2 0.228 4.192 3.960 0.006 0.000 0.305 133 G HA3 0.228 4.192 3.960 0.006 0.000 0.305 133 G C -0.735 174.301 174.900 0.226 0.000 1.367 133 G CA -0.409 44.539 45.100 -0.253 0.000 0.951 133 G HN 0.928 nan 8.290 nan 0.000 0.615 134 C N -0.319 119.095 119.300 0.189 0.000 2.595 134 C HA 0.607 5.071 4.460 0.006 0.000 0.384 134 C C 0.968 176.111 174.990 0.254 0.000 1.289 134 C CA -0.131 58.997 59.018 0.183 0.000 2.372 134 C CB -0.262 27.517 27.740 0.066 0.000 2.593 134 C HN 0.527 nan 8.230 nan 0.000 0.639 135 I N 1.939 122.562 120.570 0.088 0.000 2.321 135 I HA 0.238 4.412 4.170 0.006 0.000 0.291 135 I C 0.069 176.100 176.117 -0.144 0.000 0.998 135 I CA -0.117 61.138 61.300 -0.075 0.000 1.227 135 I CB 0.862 38.759 38.000 -0.172 0.000 1.368 135 I HN 0.352 nan 8.210 nan 0.000 0.466 136 V N 7.602 127.400 119.914 -0.193 0.000 2.715 136 V HA 0.189 4.313 4.120 0.006 0.000 0.299 136 V C 0.253 176.187 176.094 -0.268 0.000 1.054 136 V CA 0.015 62.178 62.300 -0.228 0.000 1.077 136 V CB 1.053 32.733 31.823 -0.239 0.000 0.972 136 V HN 0.447 nan 8.190 nan 0.000 0.484 137 L N 4.404 125.433 121.223 -0.324 0.000 2.362 137 L HA 0.620 4.963 4.340 0.006 0.000 0.271 137 L C -0.786 175.832 176.870 -0.419 0.000 1.002 137 L CA -0.743 53.832 54.840 -0.441 0.000 0.818 137 L CB 2.065 43.666 42.059 -0.763 0.000 1.298 137 L HN 0.534 nan 8.230 nan 0.000 0.420 138 E N 2.630 122.654 120.200 -0.293 0.000 2.255 138 E HA 0.395 4.749 4.350 0.006 0.000 0.245 138 E C -1.254 175.339 176.600 -0.011 0.000 0.909 138 E CA -0.042 56.297 56.400 -0.102 0.000 0.747 138 E CB 0.971 30.676 29.700 0.007 0.000 1.215 138 E HN 0.236 nan 8.360 nan 0.000 0.424 139 F N 2.210 122.222 119.950 0.103 0.000 2.410 139 F HA 0.336 4.866 4.527 0.005 0.000 0.348 139 F C -0.183 175.729 175.800 0.185 0.000 1.106 139 F CA -0.836 57.227 58.000 0.104 0.000 1.163 139 F CB 0.749 39.789 39.000 0.067 0.000 1.129 139 F HN 0.372 nan 8.300 nan 0.000 0.516 140 Y N 4.034 124.474 120.300 0.233 0.000 2.346 140 Y HA 0.287 4.840 4.550 0.005 0.000 0.332 140 Y C -0.747 175.207 175.900 0.090 0.000 0.985 140 Y CA -1.292 56.888 58.100 0.133 0.000 1.112 140 Y CB 0.965 39.464 38.460 0.065 0.000 1.170 140 Y HN 0.479 nan 8.280 nan 0.000 0.447 141 N N 3.067 121.483 118.700 -0.473 0.000 2.469 141 N HA 0.059 4.803 4.740 0.006 0.000 0.239 141 N C 0.205 175.430 175.510 -0.474 0.000 1.053 141 N CA 0.351 53.198 53.050 -0.338 0.000 0.937 141 N CB 0.911 39.266 38.487 -0.219 0.000 1.163 141 N HN 0.662 nan 8.380 nan 0.000 0.509 142 S N 0.902 116.496 115.700 -0.176 0.000 2.631 142 S HA 0.205 4.679 4.470 0.006 0.000 0.217 142 S C 1.029 175.621 174.600 -0.013 0.000 0.958 142 S CA -0.321 57.878 58.200 -0.003 0.000 0.920 142 S CB -0.063 63.245 63.200 0.180 0.000 0.776 142 S HN 0.421 nan 8.310 nan 0.000 0.517 143 G N 1.155 109.923 108.800 -0.053 0.000 2.510 143 G HA2 0.435 4.399 3.960 0.006 0.000 0.280 143 G HA3 0.435 4.399 3.960 0.006 0.000 0.280 143 G C 0.435 175.318 174.900 -0.029 0.000 1.386 143 G CA -0.720 44.361 45.100 -0.033 0.000 1.047 143 G HN 0.181 nan 8.290 nan 0.000 0.527 144 K N -1.166 119.223 120.400 -0.019 0.000 2.355 144 K HA 0.291 4.615 4.320 0.006 0.000 0.198 144 K C -0.112 176.484 176.600 -0.008 0.000 1.039 144 K CA 0.023 56.305 56.287 -0.009 0.000 1.075 144 K CB 0.522 33.019 32.500 -0.005 0.000 0.870 144 K HN 0.139 nan 8.250 nan 0.000 0.540 145 L N 1.593 122.806 121.223 -0.018 0.000 2.381 145 L HA 0.373 4.717 4.340 0.006 0.000 0.268 145 L C -2.586 174.265 176.870 -0.032 0.000 0.997 145 L CA -2.094 52.737 54.840 -0.015 0.000 0.818 145 L CB 2.251 44.299 42.059 -0.017 0.000 1.310 145 L HN -0.185 nan 8.230 nan 0.000 0.416 146 P HA 0.217 nan 4.420 nan 0.000 0.269 146 P C -1.307 175.929 177.300 -0.106 0.000 1.215 146 P CA -0.033 62.993 63.100 -0.124 0.000 0.780 146 P CB 0.434 31.980 31.700 -0.257 0.000 0.898 147 L N 0.913 122.058 121.223 -0.130 0.000 2.385 147 L HA 0.628 4.972 4.340 0.006 0.000 0.273 147 L C 0.099 176.889 176.870 -0.135 0.000 0.990 147 L CA -1.176 53.599 54.840 -0.108 0.000 0.821 147 L CB 1.956 43.939 42.059 -0.128 0.000 1.279 147 L HN 0.283 nan 8.230 nan 0.000 0.412 148 A N 5.166 127.901 122.820 -0.141 0.000 2.347 148 A HA 0.654 4.978 4.320 0.006 0.000 0.287 148 A C -0.374 177.067 177.584 -0.239 0.000 1.199 148 A CA -0.240 51.602 52.037 -0.326 0.000 0.851 148 A CB -0.083 18.724 19.000 -0.321 0.000 1.118 148 A HN 0.655 nan 8.150 nan 0.000 0.525 149 L N 3.304 124.388 121.223 -0.232 0.000 2.307 149 L HA 0.582 4.926 4.340 0.006 0.000 0.284 149 L C 0.328 177.156 176.870 -0.071 0.000 1.023 149 L CA -0.414 54.352 54.840 -0.124 0.000 0.810 149 L CB 1.346 43.350 42.059 -0.092 0.000 1.231 149 L HN 0.709 nan 8.230 nan 0.000 0.423 150 R N 2.815 123.309 120.500 -0.011 0.000 2.494 150 R HA 0.463 4.806 4.340 0.006 0.000 0.305 150 R C -2.546 173.818 176.300 0.107 0.000 0.959 150 R CA -1.959 54.161 56.100 0.032 0.000 0.864 150 R CB 1.704 31.999 30.300 -0.009 0.000 1.159 150 R HN 0.292 nan 8.270 nan 0.000 0.446 151 P HA -0.071 nan 4.420 nan 0.000 0.264 151 P C 0.668 178.014 177.300 0.075 0.000 1.179 151 P CA 1.137 64.317 63.100 0.133 0.000 0.763 151 P CB 0.648 32.425 31.700 0.129 0.000 0.806 152 G N 1.764 110.600 108.800 0.060 0.000 2.313 152 G HA2 -0.231 3.732 3.960 0.006 0.000 0.215 152 G HA3 -0.231 3.732 3.960 0.006 0.000 0.215 152 G C 0.258 175.182 174.900 0.041 0.000 1.023 152 G CA 0.195 45.321 45.100 0.043 0.000 0.626 152 G HN 0.670 nan 8.290 nan 0.000 0.503 153 M N 1.165 120.791 119.600 0.044 0.000 2.250 153 M HA 0.602 5.086 4.480 0.006 0.000 0.325 153 M C 0.469 176.794 176.300 0.042 0.000 1.084 153 M CA -0.041 55.279 55.300 0.034 0.000 1.161 153 M CB 0.403 33.016 32.600 0.022 0.000 1.481 153 M HN 0.057 nan 8.290 nan 0.000 0.449 154 L N 2.731 123.974 121.223 0.034 0.000 2.530 154 L HA 0.060 4.404 4.340 0.006 0.000 0.273 154 L C 0.689 177.588 176.870 0.048 0.000 1.141 154 L CA -0.020 54.844 54.840 0.039 0.000 0.905 154 L CB 0.320 42.397 42.059 0.030 0.000 1.202 154 L HN 0.813 nan 8.230 nan 0.000 0.473 155 I N 1.554 122.167 120.570 0.071 0.000 4.187 155 I HA 0.389 4.563 4.170 0.006 0.000 0.326 155 I C 0.808 176.994 176.117 0.114 0.000 1.302 155 I CA 0.296 61.662 61.300 0.111 0.000 1.196 155 I CB 0.704 38.816 38.000 0.187 0.000 1.095 155 I HN 0.559 nan 8.210 nan 0.000 0.411 156 G N -0.078 108.770 108.800 0.080 0.000 2.561 156 G HA2 0.764 4.727 3.960 0.006 0.000 0.310 156 G HA3 0.764 4.727 3.960 0.006 0.000 0.310 156 G C -1.911 173.015 174.900 0.045 0.000 1.292 156 G CA -0.086 45.056 45.100 0.071 0.000 0.811 156 G HN 0.332 nan 8.290 nan 0.000 0.482 157 A N -1.013 121.825 122.820 0.031 0.000 2.594 157 A HA 0.791 5.114 4.320 0.006 0.000 0.295 157 A C -1.584 175.976 177.584 -0.041 0.000 1.071 157 A CA -0.505 51.538 52.037 0.010 0.000 0.685 157 A CB 1.334 20.344 19.000 0.017 0.000 1.285 157 A HN 0.892 nan 8.150 nan 0.000 0.405 158 L N 1.835 123.005 121.223 -0.088 0.000 2.322 158 L HA 0.658 5.002 4.340 0.006 0.000 0.281 158 L C 0.513 177.130 176.870 -0.421 0.000 1.014 158 L CA -0.498 54.158 54.840 -0.306 0.000 0.815 158 L CB 2.146 43.970 42.059 -0.392 0.000 1.247 158 L HN 0.868 nan 8.230 nan 0.000 0.421 159 S N 1.536 116.947 115.700 -0.481 0.000 2.621 159 S HA 0.807 5.280 4.470 0.006 0.000 0.302 159 S C -0.887 173.332 174.600 -0.635 0.000 1.093 159 S CA -0.646 57.340 58.200 -0.356 0.000 1.017 159 S CB 1.607 64.756 63.200 -0.084 0.000 1.077 159 S HN 0.291 nan 8.310 nan 0.000 0.517 160 F N -0.025 119.917 119.950 -0.012 0.000 2.565 160 F HA 0.567 5.091 4.527 -0.006 0.000 0.313 160 F C 0.080 175.823 175.800 -0.096 0.000 1.091 160 F CA -0.540 57.404 58.000 -0.093 0.000 0.915 160 F CB 2.336 41.207 39.000 -0.216 0.000 1.208 160 F HN 0.737 nan 8.300 nan 0.000 0.453 161 E N 4.106 124.364 120.200 0.097 0.000 2.279 161 E HA 0.389 4.743 4.350 0.006 0.000 0.252 161 E C -2.744 173.852 176.600 -0.007 0.000 0.894 161 E CA -2.504 53.931 56.400 0.059 0.000 0.785 161 E CB 1.779 31.590 29.700 0.186 0.000 1.237 161 E HN 0.142 nan 8.360 nan 0.000 0.418 162 P HA -0.043 nan 4.420 nan 0.000 0.264 162 P C -0.553 176.778 177.300 0.053 0.000 1.183 162 P CA 0.440 63.531 63.100 -0.015 0.000 0.763 162 P CB 0.510 32.230 31.700 0.034 0.000 0.807 163 L N 1.693 122.961 121.223 0.075 0.000 2.469 163 L HA 0.185 4.528 4.340 0.006 0.000 0.253 163 L C 1.909 178.825 176.870 0.076 0.000 1.143 163 L CA -0.145 54.739 54.840 0.074 0.000 0.804 163 L CB 0.316 42.418 42.059 0.071 0.000 1.214 163 L HN 0.393 nan 8.230 nan 0.000 0.476 164 S N -1.051 114.688 115.700 0.064 0.000 2.469 164 S HA 0.094 4.568 4.470 0.006 0.000 0.238 164 S C 0.611 175.246 174.600 0.059 0.000 0.998 164 S CA 0.430 58.665 58.200 0.057 0.000 0.957 164 S CB -0.278 62.950 63.200 0.047 0.000 0.764 164 S HN 0.908 nan 8.310 nan 0.000 0.514 165 G N 0.192 109.031 108.800 0.064 0.000 2.441 165 G HA2 0.495 4.459 3.960 0.006 0.000 0.294 165 G HA3 0.495 4.459 3.960 0.006 0.000 0.294 165 G C -3.604 171.336 174.900 0.067 0.000 1.393 165 G CA -1.194 43.944 45.100 0.063 0.000 0.796 165 G HN 0.018 nan 8.290 nan 0.000 0.494 166 P HA 0.414 nan 4.420 nan 0.000 0.265 166 P C 0.358 177.690 177.300 0.052 0.000 1.222 166 P CA 0.237 63.374 63.100 0.061 0.000 0.767 166 P CB 0.790 32.519 31.700 0.047 0.000 0.801 167 A N 3.836 126.690 122.820 0.057 0.000 2.567 167 A HA -0.012 4.311 4.320 0.006 0.000 0.240 167 A C 1.576 179.186 177.584 0.044 0.000 1.053 167 A CA 0.031 52.099 52.037 0.051 0.000 0.755 167 A CB -0.127 18.908 19.000 0.058 0.000 0.978 167 A HN 0.444 nan 8.150 nan 0.000 0.507 168 V N 3.205 123.141 119.914 0.037 0.000 2.719 168 V HA -0.024 4.099 4.120 0.006 0.000 0.252 168 V C 1.234 177.344 176.094 0.026 0.000 1.065 168 V CA 1.562 63.879 62.300 0.028 0.000 1.086 168 V CB -0.501 31.336 31.823 0.023 0.000 0.700 168 V HN 0.804 nan 8.190 nan 0.000 0.467 169 R N 1.266 121.785 120.500 0.033 0.000 2.564 169 R HA 0.315 4.659 4.340 0.006 0.000 0.282 169 R C -2.604 173.728 176.300 0.053 0.000 1.573 169 R CA -1.358 54.760 56.100 0.031 0.000 1.588 169 R CB 0.785 31.100 30.300 0.024 0.000 1.154 169 R HN 0.305 nan 8.270 nan 0.000 0.606 170 P HA -0.033 nan 4.420 nan 0.000 0.274 170 P C 0.148 177.527 177.300 0.132 0.000 1.246 170 P CA -0.422 62.740 63.100 0.104 0.000 0.795 170 P CB 0.896 32.648 31.700 0.088 0.000 1.006 171 Y N 2.073 122.407 120.300 0.056 0.000 2.165 171 Y HA -0.270 4.284 4.550 0.008 0.000 0.286 171 Y C 2.296 178.220 175.900 0.039 0.000 1.155 171 Y CA 2.530 60.674 58.100 0.075 0.000 1.164 171 Y CB -0.570 37.987 38.460 0.163 0.000 0.978 171 Y HN 0.409 nan 8.280 nan 0.000 0.513 172 N N 0.258 119.018 118.700 0.101 0.000 2.309 172 N HA -0.166 4.578 4.740 0.006 0.000 0.182 172 N C 1.242 176.716 175.510 -0.060 0.000 1.018 172 N CA 1.338 54.381 53.050 -0.011 0.000 0.876 172 N CB -0.536 37.952 38.487 0.002 0.000 0.972 172 N HN 0.382 nan 8.380 nan 0.000 0.434 173 R N -0.282 120.194 120.500 -0.040 0.000 2.427 173 R HA 0.237 4.581 4.340 0.006 0.000 0.262 173 R C 0.112 176.369 176.300 -0.071 0.000 0.943 173 R CA -0.287 55.785 56.100 -0.048 0.000 1.081 173 R CB 0.540 30.828 30.300 -0.021 0.000 1.166 173 R HN 0.098 nan 8.270 nan 0.000 0.534 174 R N 1.219 121.647 120.500 -0.120 0.000 2.255 174 R HA 0.016 4.360 4.340 0.006 0.000 0.326 174 R C 0.500 176.702 176.300 -0.164 0.000 0.986 174 R CA -0.176 55.847 56.100 -0.128 0.000 0.847 174 R CB 1.002 31.223 30.300 -0.131 0.000 1.111 174 R HN 0.100 nan 8.270 nan 0.000 0.452 175 E N 1.928 122.061 120.200 -0.112 0.000 2.153 175 E HA -0.209 4.145 4.350 0.006 0.000 0.194 175 E C 0.341 176.873 176.600 -0.113 0.000 0.988 175 E CA 1.524 57.864 56.400 -0.101 0.000 0.811 175 E CB 0.033 29.693 29.700 -0.067 0.000 0.746 175 E HN 0.639 nan 8.360 nan 0.000 0.466 176 D N 0.432 120.763 120.400 -0.115 0.000 2.424 176 D HA 0.245 4.889 4.640 0.006 0.000 0.220 176 D C -0.041 176.167 176.300 -0.153 0.000 1.150 176 D CA -0.236 53.698 54.000 -0.110 0.000 0.831 176 D CB -0.197 40.562 40.800 -0.068 0.000 0.981 176 D HN 0.258 nan 8.370 nan 0.000 0.500 177 A N 0.730 123.395 122.820 -0.258 0.000 2.477 177 A HA 0.189 4.512 4.320 0.006 0.000 0.246 177 A C 1.158 178.554 177.584 -0.314 0.000 1.078 177 A CA -0.261 51.517 52.037 -0.433 0.000 0.770 177 A CB 0.618 18.956 19.000 -1.103 0.000 1.011 177 A HN 0.102 nan 8.150 nan 0.000 0.494 178 K N 0.851 121.121 120.400 -0.216 0.000 2.211 178 K HA 0.045 4.369 4.320 0.006 0.000 0.201 178 K C -0.125 176.164 176.600 -0.518 0.000 1.052 178 K CA 1.289 57.279 56.287 -0.496 0.000 0.973 178 K CB 0.082 32.032 32.500 -0.916 0.000 0.766 178 K HN 0.838 nan 8.250 nan 0.000 0.466 179 Y N 0.544 121.060 120.300 0.360 0.000 2.660 179 Y HA 0.249 4.802 4.550 0.006 0.000 0.254 179 Y C -0.055 176.037 175.900 0.320 0.000 1.176 179 Y CA -0.852 57.485 58.100 0.395 0.000 1.195 179 Y CB 0.509 39.297 38.460 0.546 0.000 1.190 179 Y HN -0.223 nan 8.280 nan 0.000 0.535 180 R N 1.329 121.977 120.500 0.245 0.000 2.811 180 R HA -0.056 4.288 4.340 0.006 0.000 0.265 180 R C 0.703 176.949 176.300 -0.091 0.000 1.026 180 R CA 0.395 56.486 56.100 -0.014 0.000 1.142 180 R CB 0.025 30.272 30.300 -0.089 0.000 1.027 180 R HN 0.253 nan 8.270 nan 0.000 0.465 181 N N 0.883 119.459 118.700 -0.206 0.000 2.754 181 N HA -0.217 4.527 4.740 0.006 0.000 0.248 181 N C -1.059 174.413 175.510 -0.064 0.000 1.093 181 N CA 0.846 53.818 53.050 -0.130 0.000 0.699 181 N CB -0.714 37.729 38.487 -0.073 0.000 1.016 181 N HN 0.653 nan 8.380 nan 0.000 0.552 182 Q N -0.180 119.574 119.800 -0.077 0.000 2.293 182 Q HA 0.298 4.642 4.340 0.006 0.000 0.251 182 Q C 0.769 176.798 176.000 0.049 0.000 0.930 182 Q CA 0.183 56.038 55.803 0.088 0.000 0.893 182 Q CB 0.711 29.639 28.738 0.317 0.000 1.215 182 Q HN 0.507 nan 8.270 nan 0.000 0.425 183 Q N 1.117 120.946 119.800 0.048 0.000 2.286 183 Q HA 0.238 4.582 4.340 0.006 0.000 0.243 183 Q C -0.027 175.972 176.000 -0.001 0.000 0.752 183 Q CA 0.252 56.066 55.803 0.017 0.000 0.950 183 Q CB 1.399 30.137 28.738 0.000 0.000 1.253 183 Q HN 0.770 nan 8.270 nan 0.000 0.492 184 G N 0.062 108.859 108.800 -0.005 0.000 3.212 184 G HA2 0.592 4.556 3.960 0.006 0.000 0.188 184 G HA3 0.592 4.556 3.960 0.006 0.000 0.188 184 G C -1.012 173.850 174.900 -0.064 0.000 1.254 184 G CA -0.185 44.889 45.100 -0.043 0.000 0.957 184 G HN 0.106 nan 8.290 nan 0.000 0.596 185 A N 0.321 123.085 122.820 -0.093 0.000 3.063 185 A HA 0.524 4.848 4.320 0.006 0.000 0.263 185 A C 0.207 177.753 177.584 -0.063 0.000 1.736 185 A CA -0.260 51.709 52.037 -0.114 0.000 1.408 185 A CB -0.847 18.062 19.000 -0.151 0.000 1.108 185 A HN 0.497 nan 8.150 nan 0.000 0.621 186 V N 1.783 121.679 119.914 -0.029 0.000 2.529 186 V HA 0.275 4.399 4.120 0.006 0.000 0.292 186 V C 1.134 177.244 176.094 0.027 0.000 1.028 186 V CA 0.387 62.704 62.300 0.027 0.000 1.074 186 V CB 0.351 32.237 31.823 0.104 0.000 0.958 186 V HN 0.838 nan 8.190 nan 0.000 0.481 187 A N 4.470 127.318 122.820 0.047 0.000 2.272 187 A HA 0.528 4.851 4.320 0.006 0.000 0.275 187 A C 0.754 178.419 177.584 0.136 0.000 1.096 187 A CA 0.011 52.079 52.037 0.052 0.000 0.822 187 A CB 0.423 19.433 19.000 0.017 0.000 1.088 187 A HN 1.005 nan 8.150 nan 0.000 0.495 188 S N -0.530 115.256 115.700 0.144 0.000 2.558 188 S HA 0.041 4.514 4.470 0.006 0.000 0.293 188 S C 0.577 175.290 174.600 0.189 0.000 1.292 188 S CA 0.202 58.517 58.200 0.191 0.000 1.063 188 S CB -0.073 63.222 63.200 0.158 0.000 0.831 188 S HN 0.555 nan 8.310 nan 0.000 0.499 189 R N 3.563 124.210 120.500 0.244 0.000 2.791 189 R HA 0.244 4.588 4.340 0.006 0.000 0.357 189 R C 1.031 177.361 176.300 0.051 0.000 1.173 189 R CA -0.293 55.862 56.100 0.092 0.000 1.060 189 R CB -0.151 30.123 30.300 -0.044 0.000 1.406 189 R HN 0.692 nan 8.270 nan 0.000 0.580 190 I N 2.311 122.932 120.570 0.086 0.000 2.530 190 I HA -0.264 3.909 4.170 0.006 0.000 0.257 190 I C 1.538 177.671 176.117 0.026 0.000 1.179 190 I CA 1.645 62.981 61.300 0.061 0.000 1.440 190 I CB 0.011 38.050 38.000 0.066 0.000 1.087 190 I HN 0.236 nan 8.210 nan 0.000 0.440 191 D N -0.307 120.103 120.400 0.016 0.000 2.363 191 D HA -0.151 4.493 4.640 0.006 0.000 0.226 191 D C 1.484 177.777 176.300 -0.010 0.000 1.020 191 D CA 0.552 54.552 54.000 0.001 0.000 0.892 191 D CB -0.451 40.347 40.800 -0.003 0.000 0.900 191 D HN 0.351 nan 8.370 nan 0.000 0.531 192 K N 0.328 120.716 120.400 -0.020 0.000 2.365 192 K HA 0.009 4.333 4.320 0.006 0.000 0.197 192 K C 0.336 176.918 176.600 -0.029 0.000 1.042 192 K CA -0.069 56.196 56.287 -0.037 0.000 0.987 192 K CB 0.103 32.558 32.500 -0.074 0.000 0.779 192 K HN 0.159 nan 8.250 nan 0.000 0.484 193 D N 0.000 120.392 120.400 -0.013 0.000 6.856 193 D HA 0.000 4.644 4.640 0.006 0.000 0.175 193 D CA 0.000 53.997 54.000 -0.004 0.000 0.868 193 D CB 0.000 40.806 40.800 0.010 0.000 0.688 193 D HN 0.000 nan 8.370 nan 0.000 0.683