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 1xs4_1_F DATA FIRST_RESID 2 DATA SEQUENCE RLCDRDIEAW LDEGRLSINP RPPVERINGA TVDVRLGNKF RTFRGHTAAF DATA SEQUENCE IDLSGPKDEV SAALDRVXSD EIVLDEGEAF YLHPGELALA VTLESVTLPA DATA SEQUENCE DLVGWLDGRS SLARLGLXVH VTAHRIDPGW SGCIVLAFYN SGKLPLALRP DATA SEQUENCE GXLIGALSFE PLSGPAVRPY NRREDAKYRN QQGAVASRID KD 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.291 176.300 -0.015 0.000 0.893 2 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 2 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 3 L N 2.293 123.493 121.223 -0.039 0.000 2.462 3 L HA 0.172 4.511 4.340 -0.002 0.000 0.272 3 L C 1.382 178.248 176.870 -0.007 0.000 1.166 3 L CA -0.469 54.330 54.840 -0.069 0.000 0.880 3 L CB 0.083 42.021 42.059 -0.201 0.000 1.142 3 L HN 0.735 nan 8.230 nan 0.000 0.473 4 C N 0.732 120.033 119.300 0.003 0.000 2.639 4 C HA 0.141 4.600 4.460 -0.002 0.000 0.360 4 C C 1.729 176.735 174.990 0.027 0.000 1.351 4 C CA -0.311 58.719 59.018 0.019 0.000 2.408 4 C CB 0.560 28.314 27.740 0.022 0.000 2.517 4 C HN 0.944 nan 8.230 nan 0.000 0.696 5 D N 0.574 120.995 120.400 0.034 0.000 2.133 5 D HA -0.212 4.427 4.640 -0.002 0.000 0.195 5 D C 1.996 178.321 176.300 0.041 0.000 0.997 5 D CA 1.356 55.380 54.000 0.040 0.000 0.840 5 D CB -0.476 40.346 40.800 0.038 0.000 0.947 5 D HN 0.630 nan 8.370 nan 0.000 0.452 6 R N 0.539 121.064 120.500 0.041 0.000 2.081 6 R HA -0.116 4.223 4.340 -0.002 0.000 0.235 6 R C 1.293 177.636 176.300 0.071 0.000 1.131 6 R CA 1.504 57.634 56.100 0.049 0.000 0.960 6 R CB -0.446 29.881 30.300 0.045 0.000 0.856 6 R HN 0.282 nan 8.270 nan 0.000 0.436 7 D N 0.324 120.768 120.400 0.073 0.000 2.149 7 D HA -0.090 4.549 4.640 -0.002 0.000 0.201 7 D C 2.038 178.401 176.300 0.104 0.000 0.972 7 D CA 0.847 54.920 54.000 0.123 0.000 0.835 7 D CB -0.159 40.697 40.800 0.094 0.000 0.966 7 D HN 0.275 nan 8.370 nan 0.000 0.476 8 I N 1.128 121.694 120.570 -0.006 0.000 2.151 8 I HA -0.288 3.881 4.170 -0.002 0.000 0.243 8 I C 2.292 178.430 176.117 0.035 0.000 1.080 8 I CA 1.347 62.617 61.300 -0.051 0.000 1.339 8 I CB -0.363 37.633 38.000 -0.006 0.000 1.039 8 I HN -0.020 nan 8.210 nan 0.000 0.409 9 E N 0.789 121.024 120.200 0.057 0.000 2.077 9 E HA -0.189 4.160 4.350 -0.002 0.000 0.193 9 E C 2.338 178.987 176.600 0.083 0.000 0.989 9 E CA 1.311 57.745 56.400 0.057 0.000 0.800 9 E CB -0.147 29.582 29.700 0.047 0.000 0.746 9 E HN 0.516 nan 8.360 nan 0.000 0.452 10 A N 0.206 123.101 122.820 0.125 0.000 1.902 10 A HA -0.175 4.144 4.320 -0.002 0.000 0.217 10 A C 1.619 179.290 177.584 0.144 0.000 1.181 10 A CA 1.158 53.270 52.037 0.125 0.000 0.623 10 A CB -0.837 18.254 19.000 0.152 0.000 0.818 10 A HN 0.347 nan 8.150 nan 0.000 0.443 11 W N -0.077 121.187 121.300 -0.061 0.000 2.436 11 W HA 0.061 4.720 4.660 -0.002 0.000 0.284 11 W C 2.006 178.468 176.519 -0.094 0.000 1.225 11 W CA 0.825 58.120 57.345 -0.084 0.000 1.271 11 W CB -0.581 28.804 29.460 -0.125 0.000 1.114 11 W HN 0.222 nan 8.180 nan 0.000 0.559 12 L N -0.286 121.010 121.223 0.122 0.000 2.093 12 L HA -0.202 4.137 4.340 -0.002 0.000 0.208 12 L C 2.014 178.897 176.870 0.021 0.000 1.085 12 L CA 1.235 56.099 54.840 0.040 0.000 0.755 12 L CB -0.720 41.349 42.059 0.017 0.000 0.904 12 L HN -0.147 nan 8.230 nan 0.000 0.435 13 D N -0.169 120.245 120.400 0.022 0.000 2.144 13 D HA -0.224 4.415 4.640 -0.002 0.000 0.199 13 D C 2.014 178.301 176.300 -0.022 0.000 0.984 13 D CA 1.281 55.282 54.000 0.002 0.000 0.834 13 D CB -0.007 40.796 40.800 0.006 0.000 0.955 13 D HN 0.484 nan 8.370 nan 0.000 0.465 14 E N 0.178 120.351 120.200 -0.044 0.000 2.216 14 E HA -0.043 4.306 4.350 -0.002 0.000 0.192 14 E C 1.220 177.778 176.600 -0.071 0.000 0.988 14 E CA 1.057 57.406 56.400 -0.085 0.000 0.834 14 E CB 0.028 29.624 29.700 -0.173 0.000 0.772 14 E HN 0.195 nan 8.360 nan 0.000 0.479 15 G N 1.309 110.084 108.800 -0.042 0.000 2.143 15 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.249 15 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.249 15 G C 0.971 175.856 174.900 -0.024 0.000 0.981 15 G CA 0.438 45.522 45.100 -0.027 0.000 0.665 15 G HN 0.317 nan 8.290 nan 0.000 0.528 16 R N -1.119 119.361 120.500 -0.034 0.000 2.112 16 R HA 0.290 4.629 4.340 -0.002 0.000 0.216 16 R C 1.346 177.677 176.300 0.052 0.000 1.080 16 R CA 0.609 56.704 56.100 -0.009 0.000 0.996 16 R CB 0.104 30.375 30.300 -0.049 0.000 0.902 16 R HN 0.440 nan 8.270 nan 0.000 0.449 17 L N 1.357 122.639 121.223 0.098 0.000 2.305 17 L HA 0.205 4.544 4.340 -0.002 0.000 0.281 17 L C -0.445 176.429 176.870 0.006 0.000 1.085 17 L CA 0.170 55.044 54.840 0.056 0.000 0.813 17 L CB 1.446 43.519 42.059 0.022 0.000 1.157 17 L HN 0.013 nan 8.230 nan 0.000 0.436 18 S N 5.021 120.721 115.700 0.001 0.000 2.546 18 S HA 0.742 5.211 4.470 -0.002 0.000 0.274 18 S C -0.837 173.775 174.600 0.021 0.000 1.121 18 S CA -0.814 57.387 58.200 0.003 0.000 0.887 18 S CB 1.237 64.440 63.200 0.006 0.000 1.094 18 S HN 0.530 nan 8.310 nan 0.000 0.474 19 I N 2.755 123.340 120.570 0.024 0.000 2.439 19 I HA 0.405 4.574 4.170 -0.002 0.000 0.283 19 I C -0.664 175.474 176.117 0.034 0.000 1.023 19 I CA -0.622 60.708 61.300 0.049 0.000 1.100 19 I CB 1.620 39.661 38.000 0.069 0.000 1.238 19 I HN 0.616 nan 8.210 nan 0.000 0.445 20 N N 8.711 127.429 118.700 0.030 0.000 2.425 20 N HA 0.468 5.207 4.740 -0.002 0.000 0.268 20 N C -2.661 172.862 175.510 0.023 0.000 0.991 20 N CA -2.001 51.061 53.050 0.020 0.000 0.931 20 N CB 1.700 40.193 38.487 0.010 0.000 1.130 20 N HN 0.218 nan 8.380 nan 0.000 0.493 21 P HA 0.165 nan 4.420 nan 0.000 0.274 21 P C -0.517 176.798 177.300 0.026 0.000 1.231 21 P CA -0.348 62.764 63.100 0.020 0.000 0.790 21 P CB 0.999 32.709 31.700 0.018 0.000 0.951 22 R N 3.101 123.615 120.500 0.023 0.000 2.316 22 R HA 0.260 4.599 4.340 -0.002 0.000 0.314 22 R C -2.009 174.308 176.300 0.029 0.000 1.069 22 R CA -1.354 54.762 56.100 0.027 0.000 0.959 22 R CB -0.516 29.796 30.300 0.020 0.000 0.987 22 R HN 0.352 nan 8.270 nan 0.000 0.446 23 P HA 0.135 nan 4.420 nan 0.000 0.271 23 P C -2.413 174.907 177.300 0.032 0.000 1.218 23 P CA -0.993 62.129 63.100 0.036 0.000 0.780 23 P CB 0.306 32.033 31.700 0.046 0.000 0.901 24 P HA 0.016 nan 4.420 nan 0.000 0.282 24 P C 0.831 178.147 177.300 0.028 0.000 1.286 24 P CA -0.205 62.910 63.100 0.025 0.000 0.777 24 P CB 0.541 32.254 31.700 0.022 0.000 1.184 25 V N -0.189 119.740 119.914 0.025 0.000 2.594 25 V HA -0.194 3.925 4.120 -0.002 0.000 0.253 25 V C 2.205 178.315 176.094 0.026 0.000 1.069 25 V CA 1.918 64.234 62.300 0.026 0.000 1.082 25 V CB -1.323 30.513 31.823 0.022 0.000 0.680 25 V HN 0.494 nan 8.190 nan 0.000 0.469 26 E N -0.100 120.114 120.200 0.024 0.000 2.268 26 E HA -0.087 4.262 4.350 -0.002 0.000 0.195 26 E C 2.046 178.661 176.600 0.026 0.000 0.995 26 E CA 0.644 57.057 56.400 0.023 0.000 0.836 26 E CB -0.077 29.636 29.700 0.020 0.000 0.763 26 E HN 0.368 nan 8.360 nan 0.000 0.491 27 R N -0.147 120.371 120.500 0.030 0.000 2.432 27 R HA 0.300 4.639 4.340 -0.002 0.000 0.260 27 R C -0.143 176.184 176.300 0.044 0.000 0.935 27 R CA 0.028 56.149 56.100 0.036 0.000 1.080 27 R CB 0.597 30.919 30.300 0.037 0.000 1.155 27 R HN 0.162 nan 8.270 nan 0.000 0.531 28 I N 2.299 122.895 120.570 0.043 0.000 2.411 28 I HA 0.206 4.375 4.170 -0.002 0.000 0.284 28 I C -0.950 175.192 176.117 0.042 0.000 1.012 28 I CA -0.847 60.484 61.300 0.052 0.000 1.119 28 I CB 1.467 39.499 38.000 0.053 0.000 1.261 28 I HN 0.069 nan 8.210 nan 0.000 0.448 29 N N 3.697 122.422 118.700 0.042 0.000 2.710 29 N HA 0.714 5.453 4.740 -0.002 0.000 0.257 29 N C 0.138 175.666 175.510 0.030 0.000 1.327 29 N CA -0.226 52.844 53.050 0.032 0.000 0.861 29 N CB 1.433 39.936 38.487 0.026 0.000 1.532 29 N HN 0.633 nan 8.380 nan 0.000 0.499 30 G N 0.683 109.498 108.800 0.024 0.000 2.815 30 G HA2 -0.136 3.823 3.960 -0.002 0.000 0.326 30 G HA3 -0.136 3.823 3.960 -0.002 0.000 0.326 30 G C 0.444 175.358 174.900 0.023 0.000 1.191 30 G CA 1.481 46.593 45.100 0.019 0.000 0.965 30 G HN 1.809 nan 8.290 nan 0.000 0.564 31 A N 0.054 122.888 122.820 0.022 0.000 2.568 31 A HA 0.712 5.031 4.320 -0.002 0.000 0.287 31 A C 0.445 178.050 177.584 0.036 0.000 0.967 31 A CA 1.482 53.535 52.037 0.027 0.000 1.004 31 A CB 0.142 19.147 19.000 0.009 0.000 1.233 31 A HN 2.094 nan 8.150 nan 0.000 0.513 32 T N -3.008 111.572 114.554 0.043 0.000 2.883 32 T HA 0.670 5.019 4.350 -0.002 0.000 0.301 32 T C -1.001 173.747 174.700 0.079 0.000 1.158 32 T CA -0.707 61.418 62.100 0.041 0.000 1.007 32 T CB 1.821 70.692 68.868 0.006 0.000 1.186 32 T HN 0.284 nan 8.240 nan 0.000 0.499 33 V N 1.907 121.881 119.914 0.100 0.000 2.448 33 V HA 0.385 4.504 4.120 -0.002 0.000 0.295 33 V C -0.454 175.680 176.094 0.066 0.000 1.025 33 V CA -0.915 61.453 62.300 0.113 0.000 0.859 33 V CB 1.564 33.508 31.823 0.201 0.000 0.988 33 V HN 0.932 nan 8.190 nan 0.000 0.431 34 D N 3.208 123.640 120.400 0.054 0.000 2.382 34 D HA 0.345 4.984 4.640 -0.002 0.000 0.245 34 D C 0.105 176.433 176.300 0.046 0.000 1.120 34 D CA 0.276 54.301 54.000 0.042 0.000 0.890 34 D CB 2.055 42.878 40.800 0.038 0.000 1.201 34 D HN 0.487 nan 8.370 nan 0.000 0.433 35 V N 0.005 119.943 119.914 0.039 0.000 3.019 35 V HA 0.703 4.822 4.120 -0.002 0.000 0.317 35 V C -0.068 176.050 176.094 0.040 0.000 1.094 35 V CA -1.010 61.313 62.300 0.039 0.000 1.000 35 V CB 2.233 34.073 31.823 0.028 0.000 1.060 35 V HN 0.370 nan 8.190 nan 0.000 0.443 36 R N 0.906 121.428 120.500 0.037 0.000 2.854 36 R HA 0.688 5.027 4.340 -0.002 0.000 0.271 36 R C -1.280 175.043 176.300 0.038 0.000 0.996 36 R CA -0.975 55.150 56.100 0.041 0.000 0.961 36 R CB 2.095 32.417 30.300 0.036 0.000 1.182 36 R HN 0.768 nan 8.270 nan 0.000 0.479 37 L N 1.095 122.353 121.223 0.058 0.000 2.349 37 L HA 0.375 4.714 4.340 -0.002 0.000 0.275 37 L C 0.433 177.309 176.870 0.011 0.000 1.115 37 L CA 0.556 55.431 54.840 0.058 0.000 0.820 37 L CB 1.222 43.364 42.059 0.139 0.000 1.135 37 L HN 0.748 nan 8.230 nan 0.000 0.445 38 G N 2.309 111.068 108.800 -0.069 0.000 2.494 38 G HA2 0.042 4.001 3.960 -0.002 0.000 0.270 38 G HA3 0.042 4.001 3.960 -0.002 0.000 0.270 38 G C 0.149 174.992 174.900 -0.095 0.000 1.423 38 G CA -0.009 45.037 45.100 -0.091 0.000 1.055 38 G HN 0.742 nan 8.290 nan 0.000 0.536 39 N N -1.618 117.033 118.700 -0.082 0.000 2.187 39 N HA 0.145 4.884 4.740 -0.002 0.000 0.212 39 N C -0.156 175.375 175.510 0.035 0.000 1.152 39 N CA 0.030 53.111 53.050 0.052 0.000 0.872 39 N CB 0.232 38.762 38.487 0.072 0.000 1.025 39 N HN 0.315 nan 8.380 nan 0.000 0.514 40 K N -0.158 120.082 120.400 -0.266 0.000 2.316 40 K HA 0.447 4.766 4.320 -0.002 0.000 0.251 40 K C -1.337 174.947 176.600 -0.526 0.000 0.934 40 K CA -0.527 55.654 56.287 -0.176 0.000 0.802 40 K CB 1.732 34.159 32.500 -0.121 0.000 1.171 40 K HN -0.135 nan 8.250 nan 0.000 0.426 41 F N 0.266 120.184 119.950 -0.054 0.000 2.645 41 F HA 0.538 5.064 4.527 -0.001 0.000 0.310 41 F C -0.297 175.468 175.800 -0.059 0.000 1.102 41 F CA -0.897 57.027 58.000 -0.127 0.000 0.952 41 F CB 2.155 41.008 39.000 -0.245 0.000 1.326 41 F HN 0.156 nan 8.300 nan 0.000 0.456 42 R N 0.246 120.808 120.500 0.103 0.000 2.604 42 R HA 0.689 5.028 4.340 -0.002 0.000 0.281 42 R C -1.087 175.216 176.300 0.004 0.000 1.020 42 R CA -0.729 55.381 56.100 0.016 0.000 0.899 42 R CB 2.683 32.913 30.300 -0.116 0.000 1.205 42 R HN 0.869 nan 8.270 nan 0.000 0.450 43 T N -1.190 113.362 114.554 -0.004 0.000 2.905 43 T HA 0.654 5.003 4.350 -0.002 0.000 0.283 43 T C -0.462 174.100 174.700 -0.231 0.000 1.031 43 T CA -0.637 61.482 62.100 0.031 0.000 1.002 43 T CB 0.965 69.977 68.868 0.240 0.000 1.200 43 T HN 0.201 nan 8.240 nan 0.000 0.560 44 F N -0.086 119.952 119.950 0.147 0.000 2.492 44 F HA 0.646 5.172 4.527 -0.002 0.000 0.327 44 F C 0.894 176.753 175.800 0.098 0.000 1.079 44 F CA -1.170 56.894 58.000 0.106 0.000 0.967 44 F CB 1.843 40.905 39.000 0.103 0.000 1.169 44 F HN 0.340 nan 8.300 nan 0.000 0.472 45 R N 0.837 121.465 120.500 0.213 0.000 2.505 45 R HA 0.276 4.615 4.340 -0.002 0.000 0.284 45 R C 1.080 177.407 176.300 0.044 0.000 1.324 45 R CA -0.287 55.889 56.100 0.126 0.000 1.432 45 R CB 0.834 31.137 30.300 0.006 0.000 1.107 45 R HN 0.978 nan 8.270 nan 0.000 0.587 46 G N 1.269 110.156 108.800 0.145 0.000 2.471 46 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.219 46 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.219 46 G C 1.190 176.136 174.900 0.077 0.000 1.125 46 G CA 0.318 45.483 45.100 0.108 0.000 0.775 46 G HN 0.694 nan 8.290 nan 0.000 0.548 47 H N 0.602 119.717 119.070 0.076 0.000 2.545 47 H HA -0.046 4.509 4.556 -0.001 0.000 0.282 47 H C 1.765 177.127 175.328 0.056 0.000 1.020 47 H CA 1.548 57.631 56.048 0.060 0.000 1.243 47 H CB -0.564 29.228 29.762 0.050 0.000 1.377 47 H HN 0.381 nan 8.280 nan 0.000 0.581 48 T N -2.579 111.791 114.554 -0.306 0.000 3.086 48 T HA 0.599 4.948 4.350 -0.002 0.000 0.250 48 T C 0.712 175.377 174.700 -0.059 0.000 1.074 48 T CA 0.050 62.033 62.100 -0.194 0.000 0.988 48 T CB 0.252 68.963 68.868 -0.263 0.000 0.988 48 T HN 0.557 nan 8.240 nan 0.000 0.530 49 A N -0.291 122.517 122.820 -0.020 0.000 2.587 49 A HA 0.896 5.215 4.320 -0.002 0.000 0.293 49 A C 0.977 178.606 177.584 0.075 0.000 1.087 49 A CA -0.364 51.681 52.037 0.013 0.000 0.692 49 A CB 0.746 19.729 19.000 -0.029 0.000 1.291 49 A HN 0.271 nan 8.150 nan 0.000 0.407 50 A N 0.380 123.284 122.820 0.139 0.000 1.935 50 A HA 0.583 4.902 4.320 -0.002 0.000 0.214 50 A C 0.494 178.294 177.584 0.361 0.000 1.178 50 A CA 1.705 53.890 52.037 0.246 0.000 0.640 50 A CB -0.407 18.792 19.000 0.332 0.000 0.825 50 A HN 1.910 nan 8.150 nan 0.000 0.447 51 F N -4.143 115.818 119.950 0.018 0.000 2.858 51 F HA 0.678 5.204 4.527 -0.002 0.000 0.319 51 F C -1.548 174.265 175.800 0.022 0.000 1.166 51 F CA -1.543 56.467 58.000 0.017 0.000 0.899 51 F CB 0.820 39.827 39.000 0.012 0.000 1.332 51 F HN -0.167 nan 8.300 nan 0.000 0.461 52 I N 1.755 122.259 120.570 -0.110 0.000 2.418 52 I HA 0.240 4.409 4.170 -0.002 0.000 0.287 52 I C -1.155 174.902 176.117 -0.100 0.000 1.008 52 I CA -0.552 60.611 61.300 -0.228 0.000 1.104 52 I CB 1.544 39.513 38.000 -0.052 0.000 1.264 52 I HN 0.504 nan 8.210 nan 0.000 0.438 53 D N 7.023 127.279 120.400 -0.240 0.000 2.402 53 D HA 0.177 4.816 4.640 -0.002 0.000 0.235 53 D C 1.079 177.393 176.300 0.024 0.000 1.226 53 D CA 0.056 54.073 54.000 0.028 0.000 0.918 53 D CB 1.010 41.822 40.800 0.021 0.000 1.043 53 D HN 0.479 nan 8.370 nan 0.000 0.506 54 L N 1.948 123.209 121.223 0.062 0.000 2.187 54 L HA -0.127 4.212 4.340 -0.002 0.000 0.213 54 L C 1.783 178.676 176.870 0.038 0.000 1.100 54 L CA 0.789 55.656 54.840 0.046 0.000 0.765 54 L CB -0.085 42.007 42.059 0.055 0.000 0.904 54 L HN 0.242 nan 8.230 nan 0.000 0.437 55 S N -1.125 114.601 115.700 0.043 0.000 2.730 55 S HA 0.286 4.755 4.470 -0.002 0.000 0.244 55 S C 0.602 175.221 174.600 0.032 0.000 1.022 55 S CA -0.206 58.015 58.200 0.035 0.000 1.014 55 S CB 0.337 63.560 63.200 0.038 0.000 0.963 55 S HN 0.372 nan 8.310 nan 0.000 0.540 56 G N 1.962 110.779 108.800 0.030 0.000 2.557 56 G HA2 0.514 4.473 3.960 -0.002 0.000 0.292 56 G HA3 0.514 4.473 3.960 -0.002 0.000 0.292 56 G C -2.868 172.038 174.900 0.011 0.000 1.237 56 G CA -1.473 43.644 45.100 0.029 0.000 0.978 56 G HN 0.158 nan 8.290 nan 0.000 0.498 57 P HA 0.063 nan 4.420 nan 0.000 0.262 57 P C 0.736 178.032 177.300 -0.007 0.000 1.182 57 P CA -0.024 63.077 63.100 0.003 0.000 0.761 57 P CB 0.964 32.667 31.700 0.005 0.000 0.795 58 K N 3.071 123.467 120.400 -0.006 0.000 2.044 58 K HA -0.268 4.051 4.320 -0.002 0.000 0.210 58 K C 1.156 177.747 176.600 -0.015 0.000 1.049 58 K CA 1.877 58.158 56.287 -0.011 0.000 0.927 58 K CB -0.312 32.183 32.500 -0.010 0.000 0.713 58 K HN 0.299 nan 8.250 nan 0.000 0.443 59 D N 0.743 121.135 120.400 -0.013 0.000 2.160 59 D HA -0.205 4.434 4.640 -0.002 0.000 0.189 59 D C 1.826 178.113 176.300 -0.021 0.000 1.003 59 D CA 1.875 55.867 54.000 -0.014 0.000 0.846 59 D CB -0.187 40.607 40.800 -0.010 0.000 0.949 59 D HN 0.433 nan 8.370 nan 0.000 0.446 60 E N -0.274 119.910 120.200 -0.027 0.000 2.072 60 E HA -0.080 4.269 4.350 -0.002 0.000 0.190 60 E C 2.330 178.893 176.600 -0.063 0.000 0.982 60 E CA 0.443 56.817 56.400 -0.043 0.000 0.803 60 E CB 0.112 29.784 29.700 -0.046 0.000 0.755 60 E HN 0.076 nan 8.360 nan 0.000 0.453 61 V N 0.783 120.663 119.914 -0.058 0.000 2.343 61 V HA -0.250 3.869 4.120 -0.002 0.000 0.247 61 V C 2.336 178.406 176.094 -0.039 0.000 1.051 61 V CA 1.872 64.135 62.300 -0.060 0.000 1.036 61 V CB -0.373 31.425 31.823 -0.040 0.000 0.654 61 V HN 0.224 nan 8.190 nan 0.000 0.451 62 S N -0.813 114.871 115.700 -0.027 0.000 2.428 62 S HA -0.057 4.412 4.470 -0.002 0.000 0.230 62 S C 2.088 176.677 174.600 -0.019 0.000 1.014 62 S CA 1.186 59.376 58.200 -0.017 0.000 0.957 62 S CB -0.189 63.003 63.200 -0.014 0.000 0.784 62 S HN 0.619 nan 8.310 nan 0.000 0.499 63 A N 1.130 123.934 122.820 -0.027 0.000 1.897 63 A HA 0.277 4.596 4.320 -0.002 0.000 0.215 63 A C 2.366 179.929 177.584 -0.034 0.000 1.181 63 A CA 1.540 53.561 52.037 -0.026 0.000 0.620 63 A CB -1.167 17.816 19.000 -0.027 0.000 0.821 63 A HN 0.595 nan 8.150 nan 0.000 0.443 64 A N -0.155 122.633 122.820 -0.052 0.000 1.902 64 A HA -0.027 4.292 4.320 -0.002 0.000 0.217 64 A C 2.164 179.729 177.584 -0.032 0.000 1.181 64 A CA 1.460 53.458 52.037 -0.065 0.000 0.623 64 A CB -0.629 18.296 19.000 -0.124 0.000 0.818 64 A HN 0.458 nan 8.150 nan 0.000 0.443 65 L N -0.460 120.754 121.223 -0.016 0.000 2.046 65 L HA -0.200 4.139 4.340 -0.002 0.000 0.208 65 L C 1.996 178.871 176.870 0.008 0.000 1.077 65 L CA 1.494 56.343 54.840 0.015 0.000 0.747 65 L CB -0.591 41.482 42.059 0.024 0.000 0.896 65 L HN 0.314 nan 8.230 nan 0.000 0.432 66 D N -0.396 120.002 120.400 -0.004 0.000 2.178 66 D HA -0.124 4.515 4.640 -0.002 0.000 0.202 66 D C 2.337 178.630 176.300 -0.012 0.000 0.974 66 D CA 0.849 54.846 54.000 -0.006 0.000 0.841 66 D CB -0.001 40.795 40.800 -0.006 0.000 0.953 66 D HN 0.218 nan 8.370 nan 0.000 0.478 67 R N 0.461 120.950 120.500 -0.019 0.000 2.066 67 R HA -0.047 4.292 4.340 -0.002 0.000 0.232 67 R C 1.378 177.655 176.300 -0.038 0.000 1.131 67 R CA 0.653 56.734 56.100 -0.033 0.000 0.955 67 R CB -0.113 30.161 30.300 -0.043 0.000 0.851 67 R HN 0.155 nan 8.270 nan 0.000 0.432 71 D N 1.401 121.814 120.400 0.022 0.000 2.378 71 D HA 0.206 4.845 4.640 -0.002 0.000 0.238 71 D C 0.368 176.692 176.300 0.040 0.000 1.180 71 D CA 0.251 54.268 54.000 0.027 0.000 0.895 71 D CB 0.390 41.212 40.800 0.037 0.000 1.192 71 D HN 0.692 nan 8.370 nan 0.000 0.438 72 E N 0.511 120.734 120.200 0.038 0.000 2.415 72 E HA 0.101 4.450 4.350 -0.002 0.000 0.263 72 E C -0.437 176.220 176.600 0.094 0.000 0.995 72 E CA -0.094 56.339 56.400 0.055 0.000 0.915 72 E CB 0.411 30.132 29.700 0.035 0.000 0.951 72 E HN 0.276 nan 8.360 nan 0.000 0.449 73 I N 4.820 125.483 120.570 0.154 0.000 2.321 73 I HA 0.172 4.341 4.170 -0.002 0.000 0.291 73 I C -0.792 175.467 176.117 0.237 0.000 0.998 73 I CA -0.776 60.646 61.300 0.203 0.000 1.227 73 I CB 1.536 39.709 38.000 0.289 0.000 1.368 73 I HN 0.246 nan 8.210 nan 0.000 0.466 74 V N 7.517 127.535 119.914 0.174 0.000 2.350 74 V HA 0.342 4.461 4.120 -0.002 0.000 0.285 74 V C 0.185 176.372 176.094 0.154 0.000 1.014 74 V CA -0.662 61.735 62.300 0.161 0.000 0.831 74 V CB 1.381 33.262 31.823 0.097 0.000 1.000 74 V HN 0.496 nan 8.190 nan 0.000 0.433 75 L N 4.458 125.797 121.223 0.193 0.000 2.410 75 L HA 0.304 4.643 4.340 -0.002 0.000 0.273 75 L C 0.613 177.538 176.870 0.092 0.000 1.152 75 L CA -0.131 54.788 54.840 0.132 0.000 0.855 75 L CB 0.409 42.555 42.059 0.144 0.000 1.129 75 L HN 0.605 nan 8.230 nan 0.000 0.463 76 D N 2.115 122.554 120.400 0.065 0.000 2.356 76 D HA 0.009 4.648 4.640 -0.002 0.000 0.258 76 D C 0.192 176.519 176.300 0.045 0.000 1.279 76 D CA -0.337 53.693 54.000 0.050 0.000 1.016 76 D CB 0.411 41.235 40.800 0.040 0.000 1.107 76 D HN 0.542 nan 8.370 nan 0.000 0.544 77 E N -0.532 119.689 120.200 0.036 0.000 2.652 77 E HA 0.086 4.435 4.350 -0.002 0.000 0.255 77 E C 0.748 177.364 176.600 0.027 0.000 0.952 77 E CA 0.406 56.824 56.400 0.030 0.000 0.947 77 E CB -0.225 29.490 29.700 0.025 0.000 0.912 77 E HN 0.646 nan 8.360 nan 0.000 0.489 78 G N 2.926 111.741 108.800 0.025 0.000 2.186 78 G HA2 -0.374 3.585 3.960 -0.002 0.000 0.266 78 G HA3 -0.374 3.585 3.960 -0.002 0.000 0.266 78 G C 0.080 174.987 174.900 0.011 0.000 0.982 78 G CA 0.776 45.887 45.100 0.018 0.000 0.670 78 G HN 0.684 nan 8.290 nan 0.000 0.533 79 E N 0.155 120.363 120.200 0.013 0.000 2.349 79 E HA 0.607 4.956 4.350 -0.002 0.000 0.265 79 E C 0.558 177.121 176.600 -0.061 0.000 1.064 79 E CA 0.137 56.535 56.400 -0.004 0.000 0.886 79 E CB 1.016 30.725 29.700 0.014 0.000 1.036 79 E HN 0.583 nan 8.360 nan 0.000 0.413 80 A N 2.187 124.909 122.820 -0.164 0.000 2.354 80 A HA 0.538 4.857 4.320 -0.002 0.000 0.321 80 A C -1.445 175.844 177.584 -0.491 0.000 1.125 80 A CA -0.546 51.266 52.037 -0.376 0.000 0.799 80 A CB 0.688 19.305 19.000 -0.638 0.000 1.293 80 A HN 0.581 nan 8.150 nan 0.000 0.452 81 F N 1.185 120.733 119.950 -0.671 0.000 2.411 81 F HA 0.608 5.134 4.527 -0.001 0.000 0.352 81 F C -1.249 174.173 175.800 -0.630 0.000 1.123 81 F CA -0.411 57.187 58.000 -0.670 0.000 1.044 81 F CB 0.937 39.297 39.000 -1.067 0.000 1.135 81 F HN 0.505 nan 8.300 nan 0.000 0.461 82 Y N 7.259 127.219 120.300 -0.567 0.000 2.454 82 Y HA 0.363 4.912 4.550 -0.001 0.000 0.345 82 Y C -0.444 175.161 175.900 -0.492 0.000 0.970 82 Y CA -0.781 57.048 58.100 -0.451 0.000 1.204 82 Y CB 0.906 39.118 38.460 -0.413 0.000 1.122 82 Y HN 0.450 nan 8.280 nan 0.000 0.514 83 L N 5.827 126.966 121.223 -0.140 0.000 2.282 83 L HA 0.277 4.616 4.340 -0.002 0.000 0.287 83 L C -0.188 176.575 176.870 -0.178 0.000 1.075 83 L CA -0.115 54.718 54.840 -0.012 0.000 0.839 83 L CB -0.489 41.595 42.059 0.042 0.000 1.219 83 L HN 0.542 nan 8.230 nan 0.000 0.434 84 H N 4.921 123.995 119.070 0.007 0.000 2.551 84 H HA 0.287 4.843 4.556 -0.001 0.000 0.358 84 H C -2.170 173.110 175.328 -0.080 0.000 1.151 84 H CA -1.831 54.199 56.048 -0.031 0.000 1.374 84 H CB 0.620 30.365 29.762 -0.028 0.000 1.473 84 H HN 0.401 nan 8.280 nan 0.000 0.574 85 P HA -0.062 nan 4.420 nan 0.000 0.261 85 P C 0.840 178.089 177.300 -0.084 0.000 1.173 85 P CA 1.376 64.428 63.100 -0.081 0.000 0.760 85 P CB 0.232 31.917 31.700 -0.024 0.000 0.783 86 G N 1.258 109.908 108.800 -0.250 0.000 2.162 86 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.260 86 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.260 86 G C -0.091 174.843 174.900 0.057 0.000 0.976 86 G CA -0.238 44.828 45.100 -0.056 0.000 0.655 86 G HN 0.518 nan 8.290 nan 0.000 0.533 87 E N -0.322 119.849 120.200 -0.049 0.000 2.158 87 E HA 0.574 4.923 4.350 -0.002 0.000 0.271 87 E C -0.149 176.581 176.600 0.216 0.000 0.911 87 E CA -0.927 55.556 56.400 0.139 0.000 0.767 87 E CB 2.040 31.851 29.700 0.184 0.000 1.120 87 E HN 0.308 nan 8.360 nan 0.000 0.405 88 L N 2.241 123.663 121.223 0.332 0.000 2.312 88 L HA 0.637 4.976 4.340 -0.002 0.000 0.281 88 L C -0.790 176.398 176.870 0.531 0.000 1.070 88 L CA -0.140 54.940 54.840 0.401 0.000 0.805 88 L CB 1.063 43.241 42.059 0.197 0.000 1.174 88 L HN 0.578 nan 8.230 nan 0.000 0.434 89 A N 5.315 128.440 122.820 0.508 0.000 2.539 89 A HA 0.740 5.059 4.320 -0.002 0.000 0.296 89 A C -1.501 176.247 177.584 0.272 0.000 1.073 89 A CA -0.718 51.593 52.037 0.456 0.000 0.700 89 A CB 1.134 20.391 19.000 0.428 0.000 1.296 89 A HN 0.688 nan 8.150 nan 0.000 0.405 90 L N 0.789 122.078 121.223 0.111 0.000 2.334 90 L HA 0.824 5.163 4.340 -0.002 0.000 0.275 90 L C 0.540 177.307 176.870 -0.172 0.000 1.036 90 L CA -0.334 54.470 54.840 -0.061 0.000 0.807 90 L CB 1.602 43.609 42.059 -0.087 0.000 1.231 90 L HN 0.991 nan 8.230 nan 0.000 0.438 91 A N 2.123 124.724 122.820 -0.365 0.000 2.583 91 A HA 0.882 5.201 4.320 -0.002 0.000 0.299 91 A C -1.554 175.748 177.584 -0.471 0.000 1.258 91 A CA -0.516 51.185 52.037 -0.560 0.000 0.682 91 A CB 1.924 20.609 19.000 -0.525 0.000 1.332 91 A HN 0.403 nan 8.150 nan 0.000 0.485 92 V N -0.214 119.429 119.914 -0.452 0.000 3.147 92 V HA 0.672 4.791 4.120 -0.002 0.000 0.306 92 V C -0.036 175.931 176.094 -0.212 0.000 1.209 92 V CA 0.196 62.324 62.300 -0.286 0.000 1.023 92 V CB 2.393 34.085 31.823 -0.217 0.000 1.059 92 V HN 1.604 nan 8.190 nan 0.000 0.435 93 T N 2.403 116.878 114.554 -0.132 0.000 2.898 93 T HA 0.268 4.617 4.350 -0.002 0.000 0.301 93 T C 0.915 175.587 174.700 -0.047 0.000 1.049 93 T CA 0.099 62.157 62.100 -0.069 0.000 1.095 93 T CB 1.092 69.940 68.868 -0.034 0.000 0.976 93 T HN 0.677 nan 8.240 nan 0.000 0.539 94 L N 0.487 121.696 121.223 -0.022 0.000 2.056 94 L HA 0.160 4.499 4.340 -0.002 0.000 0.207 94 L C 0.839 177.713 176.870 0.006 0.000 1.078 94 L CA 1.663 56.499 54.840 -0.008 0.000 0.749 94 L CB -1.006 41.057 42.059 0.008 0.000 0.901 94 L HN 0.753 nan 8.230 nan 0.000 0.433 95 E N -0.179 120.032 120.200 0.019 0.000 2.338 95 E HA 0.191 4.540 4.350 -0.002 0.000 0.272 95 E C -0.139 176.490 176.600 0.049 0.000 1.029 95 E CA 0.115 56.536 56.400 0.035 0.000 0.872 95 E CB 0.849 30.578 29.700 0.049 0.000 1.015 95 E HN 0.104 nan 8.360 nan 0.000 0.417 96 S N 1.916 117.645 115.700 0.048 0.000 2.537 96 S HA 0.393 4.862 4.470 -0.002 0.000 0.275 96 S C -0.595 174.058 174.600 0.089 0.000 1.272 96 S CA -0.723 57.514 58.200 0.063 0.000 1.050 96 S CB 0.388 63.601 63.200 0.021 0.000 0.961 96 S HN 0.274 nan 8.310 nan 0.000 0.496 97 V N 4.354 124.362 119.914 0.157 0.000 2.628 97 V HA 0.575 4.694 4.120 -0.002 0.000 0.306 97 V C -0.115 176.085 176.094 0.176 0.000 1.045 97 V CA -0.628 61.786 62.300 0.190 0.000 0.905 97 V CB 2.201 34.183 31.823 0.265 0.000 0.997 97 V HN 0.907 nan 8.190 nan 0.000 0.436 98 T N 5.780 120.405 114.554 0.119 0.000 2.890 98 T HA 0.607 4.956 4.350 -0.002 0.000 0.295 98 T C -0.649 174.112 174.700 0.102 0.000 0.993 98 T CA -0.300 61.844 62.100 0.073 0.000 0.979 98 T CB 0.764 69.636 68.868 0.007 0.000 0.967 98 T HN 0.353 nan 8.240 nan 0.000 0.441 99 L N 5.489 126.798 121.223 0.143 0.000 2.331 99 L HA 0.600 4.939 4.340 -0.002 0.000 0.275 99 L C -1.990 174.949 176.870 0.115 0.000 1.022 99 L CA -2.452 52.468 54.840 0.133 0.000 0.812 99 L CB 1.824 43.977 42.059 0.157 0.000 1.257 99 L HN 0.344 nan 8.230 nan 0.000 0.435 100 P HA 0.139 nan 4.420 nan 0.000 0.279 100 P C 0.025 177.393 177.300 0.113 0.000 1.282 100 P CA -0.444 62.721 63.100 0.108 0.000 0.788 100 P CB 0.991 32.766 31.700 0.125 0.000 1.139 101 A N 0.238 123.113 122.820 0.092 0.000 2.119 101 A HA -0.104 4.215 4.320 -0.002 0.000 0.217 101 A C 1.065 178.705 177.584 0.094 0.000 1.153 101 A CA 1.506 53.594 52.037 0.085 0.000 0.692 101 A CB -1.179 17.858 19.000 0.063 0.000 0.799 101 A HN 0.631 nan 8.150 nan 0.000 0.458 102 D N -1.487 118.987 120.400 0.123 0.000 2.525 102 D HA 0.383 5.022 4.640 -0.002 0.000 0.229 102 D C -0.299 176.102 176.300 0.167 0.000 1.202 102 D CA -0.220 53.864 54.000 0.141 0.000 0.828 102 D CB -0.010 40.881 40.800 0.152 0.000 1.008 102 D HN 0.191 nan 8.370 nan 0.000 0.493 103 L N 0.047 121.349 121.223 0.131 0.000 2.455 103 L HA 0.573 4.912 4.340 -0.002 0.000 0.264 103 L C -1.699 175.189 176.870 0.030 0.000 0.968 103 L CA -1.064 53.826 54.840 0.084 0.000 0.827 103 L CB 2.363 44.483 42.059 0.102 0.000 1.317 103 L HN -0.109 nan 8.230 nan 0.000 0.407 104 V N 3.561 123.460 119.914 -0.025 0.000 2.769 104 V HA 0.968 5.087 4.120 -0.002 0.000 0.312 104 V C -0.019 175.895 176.094 -0.300 0.000 1.061 104 V CA 0.163 62.343 62.300 -0.201 0.000 0.931 104 V CB 1.925 33.580 31.823 -0.280 0.000 1.010 104 V HN 0.897 nan 8.190 nan 0.000 0.433 105 G N 3.959 112.431 108.800 -0.547 0.000 2.473 105 G HA2 0.671 4.630 3.960 -0.002 0.000 0.321 105 G HA3 0.671 4.630 3.960 -0.002 0.000 0.321 105 G C -2.044 172.226 174.900 -1.049 0.000 1.200 105 G CA -0.634 44.085 45.100 -0.635 0.000 0.963 105 G HN 0.716 nan 8.290 nan 0.000 0.483 106 W N 0.735 121.728 121.300 -0.512 0.000 2.900 106 W HA 0.473 5.132 4.660 -0.002 0.000 0.336 106 W C -0.748 175.523 176.519 -0.414 0.000 1.064 106 W CA -0.839 56.192 57.345 -0.523 0.000 1.237 106 W CB 2.182 31.355 29.460 -0.478 0.000 1.391 106 W HN 0.427 nan 8.180 nan 0.000 0.468 107 L N 4.838 125.984 121.223 -0.128 0.000 2.260 107 L HA 0.455 4.794 4.340 -0.002 0.000 0.289 107 L C -0.325 176.633 176.870 0.146 0.000 1.057 107 L CA 0.332 55.148 54.840 -0.041 0.000 0.811 107 L CB 0.011 42.020 42.059 -0.084 0.000 1.184 107 L HN 0.291 nan 8.230 nan 0.000 0.429 108 D N 3.336 123.802 120.400 0.110 0.000 2.268 108 D HA 0.459 5.098 4.640 -0.002 0.000 0.249 108 D C 0.235 176.613 176.300 0.131 0.000 1.008 108 D CA -0.032 54.057 54.000 0.148 0.000 0.939 108 D CB 1.922 42.768 40.800 0.077 0.000 1.170 108 D HN 0.703 nan 8.370 nan 0.000 0.468 109 G N 0.471 109.349 108.800 0.130 0.000 2.735 109 G HA2 0.402 4.361 3.960 -0.002 0.000 0.192 109 G HA3 0.402 4.361 3.960 -0.002 0.000 0.192 109 G C -0.278 174.660 174.900 0.064 0.000 1.547 109 G CA -0.283 44.876 45.100 0.097 0.000 1.080 109 G HN 0.364 nan 8.290 nan 0.000 0.569 110 R N -1.304 119.225 120.500 0.048 0.000 2.673 110 R HA 0.388 4.727 4.340 -0.002 0.000 0.281 110 R C 0.708 177.019 176.300 0.019 0.000 0.991 110 R CA -0.467 55.652 56.100 0.031 0.000 0.896 110 R CB 1.915 32.233 30.300 0.030 0.000 1.201 110 R HN 0.467 nan 8.270 nan 0.000 0.457 111 S N 0.615 116.323 115.700 0.013 0.000 2.400 111 S HA -0.141 4.328 4.470 -0.002 0.000 0.232 111 S C 1.381 175.982 174.600 0.003 0.000 1.025 111 S CA 1.948 60.151 58.200 0.006 0.000 0.993 111 S CB 0.054 63.257 63.200 0.004 0.000 0.808 111 S HN 0.631 nan 8.310 nan 0.000 0.478 112 S N 0.979 116.681 115.700 0.004 0.000 2.399 112 S HA 0.076 4.545 4.470 -0.002 0.000 0.231 112 S C 1.638 176.235 174.600 -0.006 0.000 1.022 112 S CA 1.042 59.242 58.200 -0.001 0.000 0.983 112 S CB -0.252 62.949 63.200 0.001 0.000 0.803 112 S HN 0.467 nan 8.310 nan 0.000 0.480 113 L N 0.551 121.772 121.223 -0.003 0.000 2.202 113 L HA 0.138 4.477 4.340 -0.002 0.000 0.205 113 L C 2.687 179.551 176.870 -0.010 0.000 1.083 113 L CA 0.752 55.585 54.840 -0.012 0.000 0.790 113 L CB -0.581 41.476 42.059 -0.004 0.000 0.942 113 L HN 0.268 nan 8.230 nan 0.000 0.452 114 A N 0.485 123.304 122.820 -0.002 0.000 1.978 114 A HA -0.196 4.123 4.320 -0.002 0.000 0.220 114 A C 2.300 179.881 177.584 -0.005 0.000 1.170 114 A CA 1.429 53.464 52.037 -0.003 0.000 0.636 114 A CB -0.457 18.542 19.000 -0.002 0.000 0.810 114 A HN 0.330 nan 8.150 nan 0.000 0.448 115 R N -0.964 119.532 120.500 -0.007 0.000 2.316 115 R HA 0.165 4.504 4.340 -0.002 0.000 0.202 115 R C 0.670 176.964 176.300 -0.011 0.000 1.029 115 R CA 0.579 56.675 56.100 -0.007 0.000 1.018 115 R CB -0.159 30.138 30.300 -0.006 0.000 0.888 115 R HN 0.482 nan 8.270 nan 0.000 0.471 116 L N -1.155 120.058 121.223 -0.016 0.000 2.808 116 L HA 0.321 4.660 4.340 -0.002 0.000 0.246 116 L C 0.937 177.790 176.870 -0.029 0.000 1.153 116 L CA 0.037 54.863 54.840 -0.024 0.000 0.956 116 L CB 1.015 43.054 42.059 -0.033 0.000 1.270 116 L HN 0.322 nan 8.230 nan 0.000 0.528 117 G N 0.570 109.359 108.800 -0.018 0.000 2.176 117 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.253 117 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.253 117 G C 0.008 174.902 174.900 -0.011 0.000 0.979 117 G CA 0.324 45.418 45.100 -0.010 0.000 0.641 117 G HN 0.186 nan 8.290 nan 0.000 0.530 121 H N -1.557 117.532 119.070 0.031 0.000 3.008 121 H HA 0.866 5.421 4.556 -0.002 0.000 0.354 121 H C -1.596 173.728 175.328 -0.007 0.000 1.252 121 H CA -0.771 55.265 56.048 -0.021 0.000 1.117 121 H CB 2.128 31.875 29.762 -0.026 0.000 1.857 121 H HN 0.033 nan 8.280 nan 0.000 0.547 122 V N 2.731 122.715 119.914 0.116 0.000 2.315 122 V HA 0.190 4.309 4.120 -0.002 0.000 0.265 122 V C 0.215 176.380 176.094 0.118 0.000 1.019 122 V CA -0.091 62.232 62.300 0.038 0.000 0.824 122 V CB 0.231 32.060 31.823 0.010 0.000 1.072 122 V HN 1.276 nan 8.190 nan 0.000 0.448 123 T N 0.940 115.600 114.554 0.177 0.000 3.397 123 T HA -0.182 4.167 4.350 -0.002 0.000 0.401 123 T C 0.055 174.826 174.700 0.118 0.000 0.769 123 T CA 0.979 63.176 62.100 0.161 0.000 1.981 123 T CB -1.165 67.733 68.868 0.049 0.000 1.714 123 T HN 1.894 nan 8.240 nan 0.000 0.632 124 A N 1.780 124.677 122.820 0.129 0.000 2.547 124 A HA 0.683 5.002 4.320 -0.002 0.000 0.279 124 A C 0.073 177.593 177.584 -0.108 0.000 1.088 124 A CA -0.258 51.787 52.037 0.015 0.000 0.796 124 A CB 0.546 19.541 19.000 -0.010 0.000 1.308 124 A HN 1.299 nan 8.150 nan 0.000 0.415 125 H N 0.114 118.965 119.070 -0.366 0.000 3.124 125 H HA 0.425 4.980 4.556 -0.002 0.000 0.250 125 H C 0.205 175.355 175.328 -0.297 0.000 1.184 125 H CA -0.415 55.354 56.048 -0.464 0.000 1.013 125 H CB 0.217 29.452 29.762 -0.877 0.000 1.891 125 H HN 0.475 nan 8.280 nan 0.000 0.687 126 R N 1.999 122.227 120.500 -0.454 0.000 2.254 126 R HA 0.267 4.606 4.340 -0.002 0.000 0.318 126 R C -0.803 175.031 176.300 -0.777 0.000 1.031 126 R CA -0.701 54.874 56.100 -0.875 0.000 0.905 126 R CB 0.609 30.473 30.300 -0.727 0.000 1.050 126 R HN 0.261 nan 8.270 nan 0.000 0.456 127 I N 4.468 124.521 120.570 -0.861 0.000 2.328 127 I HA 0.208 4.377 4.170 -0.002 0.000 0.287 127 I C 0.077 175.853 176.117 -0.570 0.000 1.012 127 I CA -0.611 60.227 61.300 -0.770 0.000 1.195 127 I CB 1.055 38.671 38.000 -0.639 0.000 1.350 127 I HN 0.530 nan 8.210 nan 0.000 0.464 128 D N 8.229 128.355 120.400 -0.456 0.000 2.344 128 D HA 0.215 4.854 4.640 -0.002 0.000 0.244 128 D C -2.173 174.115 176.300 -0.020 0.000 1.134 128 D CA -0.875 52.991 54.000 -0.223 0.000 0.930 128 D CB 0.986 41.699 40.800 -0.146 0.000 1.175 128 D HN 0.272 nan 8.370 nan 0.000 0.437 129 P HA 0.021 nan 4.420 nan 0.000 0.265 129 P C 0.775 178.170 177.300 0.157 0.000 1.193 129 P CA 0.298 63.447 63.100 0.082 0.000 0.765 129 P CB 0.680 32.421 31.700 0.068 0.000 0.823 130 G N 2.089 110.984 108.800 0.159 0.000 2.205 130 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.261 130 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.261 130 G C 0.082 175.113 174.900 0.218 0.000 0.980 130 G CA -0.189 45.012 45.100 0.168 0.000 0.632 130 G HN 0.648 nan 8.290 nan 0.000 0.533 131 W N 1.449 122.780 121.300 0.052 0.000 2.231 131 W HA 0.514 5.173 4.660 -0.002 0.000 0.341 131 W C -0.187 176.347 176.519 0.025 0.000 1.298 131 W CA 0.993 58.334 57.345 -0.007 0.000 1.266 131 W CB 0.913 30.271 29.460 -0.170 0.000 1.172 131 W HN 0.370 nan 8.180 nan 0.000 0.568 132 S N 3.807 118.902 115.700 -1.009 0.000 2.720 132 S HA 0.664 5.133 4.470 -0.002 0.000 0.278 132 S C -0.463 173.550 174.600 -0.978 0.000 1.172 132 S CA 0.293 58.060 58.200 -0.720 0.000 1.019 132 S CB 0.494 63.500 63.200 -0.323 0.000 1.049 132 S HN 1.098 nan 8.310 nan 0.000 0.483 133 G N 2.095 110.540 108.800 -0.592 0.000 2.350 133 G HA2 0.229 4.188 3.960 -0.002 0.000 0.304 133 G HA3 0.229 4.188 3.960 -0.002 0.000 0.304 133 G C -0.737 174.263 174.900 0.166 0.000 1.421 133 G CA -0.529 44.411 45.100 -0.268 0.000 0.934 133 G HN 0.867 nan 8.290 nan 0.000 0.632 134 C N -0.070 119.308 119.300 0.129 0.000 2.676 134 C HA 0.471 4.930 4.460 -0.002 0.000 0.416 134 C C 1.129 176.267 174.990 0.247 0.000 1.299 134 C CA 0.071 59.176 59.018 0.145 0.000 2.048 134 C CB -0.727 27.042 27.740 0.047 0.000 2.713 134 C HN 0.482 nan 8.230 nan 0.000 0.624 135 I N 2.768 123.404 120.570 0.110 0.000 2.331 135 I HA 0.226 4.395 4.170 -0.002 0.000 0.292 135 I C 0.015 176.059 176.117 -0.121 0.000 0.998 135 I CA -0.110 61.171 61.300 -0.031 0.000 1.267 135 I CB 0.858 38.774 38.000 -0.141 0.000 1.386 135 I HN 0.309 nan 8.210 nan 0.000 0.476 136 V N 7.793 127.605 119.914 -0.170 0.000 2.530 136 V HA 0.224 4.343 4.120 -0.002 0.000 0.282 136 V C 0.243 176.169 176.094 -0.280 0.000 1.048 136 V CA -0.261 61.906 62.300 -0.221 0.000 0.997 136 V CB 1.171 32.862 31.823 -0.220 0.000 0.987 136 V HN 0.443 nan 8.190 nan 0.000 0.477 137 L N 4.760 125.768 121.223 -0.357 0.000 2.295 137 L HA 0.720 5.059 4.340 -0.002 0.000 0.285 137 L C 0.322 176.917 176.870 -0.459 0.000 1.035 137 L CA -0.453 54.102 54.840 -0.475 0.000 0.806 137 L CB 1.543 43.116 42.059 -0.810 0.000 1.214 137 L HN 0.671 nan 8.230 nan 0.000 0.426 138 A N 4.307 126.955 122.820 -0.287 0.000 2.322 138 A HA 0.591 4.910 4.320 -0.002 0.000 0.327 138 A C -0.760 176.819 177.584 -0.008 0.000 1.394 138 A CA -0.299 51.674 52.037 -0.106 0.000 0.921 138 A CB -0.156 18.840 19.000 -0.006 0.000 1.153 138 A HN 0.582 nan 8.150 nan 0.000 0.523 139 F N 1.575 121.586 119.950 0.101 0.000 2.394 139 F HA 0.460 4.986 4.527 -0.002 0.000 0.340 139 F C -0.123 175.795 175.800 0.196 0.000 1.105 139 F CA -0.392 57.674 58.000 0.110 0.000 1.124 139 F CB 1.239 40.291 39.000 0.086 0.000 1.145 139 F HN 0.625 nan 8.300 nan 0.000 0.505 140 Y N 3.710 124.161 120.300 0.253 0.000 2.386 140 Y HA 0.294 4.843 4.550 -0.002 0.000 0.334 140 Y C -0.988 174.965 175.900 0.088 0.000 1.002 140 Y CA -1.231 56.956 58.100 0.145 0.000 1.068 140 Y CB 1.140 39.648 38.460 0.081 0.000 1.203 140 Y HN 0.484 nan 8.280 nan 0.000 0.443 141 N N 3.008 121.392 118.700 -0.527 0.000 2.500 141 N HA 0.088 4.827 4.740 -0.002 0.000 0.236 141 N C 0.126 175.312 175.510 -0.541 0.000 1.022 141 N CA 0.366 53.186 53.050 -0.383 0.000 0.935 141 N CB 1.034 39.368 38.487 -0.254 0.000 1.147 141 N HN 0.685 nan 8.380 nan 0.000 0.512 142 S N 0.882 116.464 115.700 -0.197 0.000 2.575 142 S HA 0.216 4.685 4.470 -0.002 0.000 0.215 142 S C 1.032 175.632 174.600 -0.001 0.000 0.966 142 S CA -0.271 57.941 58.200 0.021 0.000 0.911 142 S CB 0.038 63.364 63.200 0.210 0.000 0.780 142 S HN 0.412 nan 8.310 nan 0.000 0.514 143 G N 1.149 109.921 108.800 -0.046 0.000 2.510 143 G HA2 0.434 4.393 3.960 -0.002 0.000 0.280 143 G HA3 0.434 4.393 3.960 -0.002 0.000 0.280 143 G C 0.440 175.324 174.900 -0.027 0.000 1.386 143 G CA -0.676 44.407 45.100 -0.028 0.000 1.047 143 G HN 0.150 nan 8.290 nan 0.000 0.527 144 K N -1.210 119.179 120.400 -0.018 0.000 2.354 144 K HA 0.267 4.586 4.320 -0.002 0.000 0.194 144 K C 0.118 176.713 176.600 -0.009 0.000 1.038 144 K CA 0.063 56.344 56.287 -0.009 0.000 1.052 144 K CB 0.338 32.835 32.500 -0.005 0.000 0.861 144 K HN 0.149 nan 8.250 nan 0.000 0.535 145 L N 1.782 122.994 121.223 -0.019 0.000 2.346 145 L HA 0.360 4.699 4.340 -0.002 0.000 0.274 145 L C -2.505 174.343 176.870 -0.037 0.000 1.007 145 L CA -2.173 52.657 54.840 -0.017 0.000 0.818 145 L CB 1.723 43.771 42.059 -0.019 0.000 1.284 145 L HN -0.187 nan 8.230 nan 0.000 0.424 146 P HA 0.167 nan 4.420 nan 0.000 0.267 146 P C -1.225 176.013 177.300 -0.104 0.000 1.200 146 P CA 0.071 63.093 63.100 -0.129 0.000 0.772 146 P CB 0.407 31.995 31.700 -0.188 0.000 0.855 147 L N 1.572 122.716 121.223 -0.132 0.000 2.356 147 L HA 0.605 4.944 4.340 -0.002 0.000 0.277 147 L C 0.209 177.008 176.870 -0.119 0.000 0.996 147 L CA -1.141 53.636 54.840 -0.104 0.000 0.822 147 L CB 1.908 43.890 42.059 -0.128 0.000 1.256 147 L HN 0.302 nan 8.230 nan 0.000 0.413 148 A N 5.415 128.174 122.820 -0.102 0.000 2.347 148 A HA 0.596 4.915 4.320 -0.002 0.000 0.287 148 A C -0.322 177.140 177.584 -0.204 0.000 1.199 148 A CA -0.257 51.634 52.037 -0.243 0.000 0.851 148 A CB -0.049 18.827 19.000 -0.207 0.000 1.118 148 A HN 0.658 nan 8.150 nan 0.000 0.525 149 L N 3.808 124.903 121.223 -0.214 0.000 2.282 149 L HA 0.518 4.857 4.340 -0.002 0.000 0.288 149 L C 0.321 177.150 176.870 -0.068 0.000 1.033 149 L CA -0.316 54.458 54.840 -0.110 0.000 0.807 149 L CB 1.036 43.057 42.059 -0.062 0.000 1.209 149 L HN 0.741 nan 8.230 nan 0.000 0.423 150 R N 2.933 123.428 120.500 -0.009 0.000 2.670 150 R HA 0.501 4.840 4.340 -0.002 0.000 0.289 150 R C -2.549 173.808 176.300 0.095 0.000 0.965 150 R CA -2.076 54.040 56.100 0.027 0.000 0.899 150 R CB 1.437 31.732 30.300 -0.008 0.000 1.173 150 R HN 0.309 nan 8.270 nan 0.000 0.456 151 P HA 0.047 nan 4.420 nan 0.000 0.262 151 P C 0.153 177.494 177.300 0.068 0.000 1.182 151 P CA 0.937 64.106 63.100 0.114 0.000 0.761 151 P CB 0.572 32.339 31.700 0.113 0.000 0.795 155 I N 0.940 121.552 120.570 0.071 0.000 4.312 155 I HA 0.612 4.781 4.170 -0.002 0.000 0.324 155 I C 0.807 176.989 176.117 0.108 0.000 1.298 155 I CA 0.655 62.022 61.300 0.111 0.000 1.231 155 I CB 1.186 39.293 38.000 0.178 0.000 1.152 155 I HN 0.620 nan 8.210 nan 0.000 0.421 156 G N -0.077 108.767 108.800 0.073 0.000 2.427 156 G HA2 0.714 4.673 3.960 -0.002 0.000 0.306 156 G HA3 0.714 4.673 3.960 -0.002 0.000 0.306 156 G C -1.932 172.990 174.900 0.037 0.000 1.280 156 G CA -0.051 45.087 45.100 0.063 0.000 0.837 156 G HN 0.353 nan 8.290 nan 0.000 0.482 157 A N -0.907 121.926 122.820 0.022 0.000 2.549 157 A HA 0.825 5.144 4.320 -0.002 0.000 0.297 157 A C -1.428 176.122 177.584 -0.057 0.000 1.061 157 A CA -0.499 51.536 52.037 -0.003 0.000 0.690 157 A CB 1.419 20.422 19.000 0.005 0.000 1.287 157 A HN 0.937 nan 8.150 nan 0.000 0.402 158 L N 1.771 122.924 121.223 -0.118 0.000 2.346 158 L HA 0.682 5.021 4.340 -0.002 0.000 0.276 158 L C 0.369 176.958 176.870 -0.470 0.000 1.006 158 L CA -0.551 54.086 54.840 -0.338 0.000 0.817 158 L CB 2.274 44.075 42.059 -0.430 0.000 1.272 158 L HN 0.887 nan 8.230 nan 0.000 0.421 159 S N 1.118 116.486 115.700 -0.554 0.000 2.648 159 S HA 0.830 5.299 4.470 -0.002 0.000 0.305 159 S C -0.943 173.238 174.600 -0.699 0.000 1.094 159 S CA -0.699 57.237 58.200 -0.439 0.000 0.983 159 S CB 1.824 64.947 63.200 -0.128 0.000 1.101 159 S HN 0.291 nan 8.310 nan 0.000 0.514 160 F N -0.098 119.835 119.950 -0.028 0.000 2.569 160 F HA 0.591 5.117 4.527 -0.002 0.000 0.312 160 F C -0.003 175.735 175.800 -0.104 0.000 1.109 160 F CA -0.546 57.393 58.000 -0.101 0.000 0.919 160 F CB 2.269 41.137 39.000 -0.221 0.000 1.211 160 F HN 0.741 nan 8.300 nan 0.000 0.446 161 E N 4.068 124.334 120.200 0.109 0.000 2.255 161 E HA 0.422 4.771 4.350 -0.002 0.000 0.256 161 E C -2.778 173.836 176.600 0.024 0.000 0.887 161 E CA -2.539 53.908 56.400 0.079 0.000 0.782 161 E CB 1.996 31.824 29.700 0.213 0.000 1.214 161 E HN 0.141 nan 8.360 nan 0.000 0.417 162 P HA 0.002 nan 4.420 nan 0.000 0.266 162 P C -0.580 176.767 177.300 0.079 0.000 1.195 162 P CA 0.273 63.398 63.100 0.042 0.000 0.768 162 P CB 0.539 32.291 31.700 0.086 0.000 0.838 163 L N 1.425 122.705 121.223 0.095 0.000 2.431 163 L HA 0.207 4.546 4.340 -0.002 0.000 0.260 163 L C 1.925 178.845 176.870 0.083 0.000 1.098 163 L CA -0.233 54.658 54.840 0.085 0.000 0.800 163 L CB 0.616 42.723 42.059 0.080 0.000 1.210 163 L HN 0.412 nan 8.230 nan 0.000 0.465 164 S N -0.679 115.062 115.700 0.069 0.000 2.399 164 S HA 0.030 4.499 4.470 -0.002 0.000 0.231 164 S C 0.669 175.305 174.600 0.059 0.000 1.022 164 S CA 0.560 58.796 58.200 0.060 0.000 0.983 164 S CB -0.229 63.001 63.200 0.049 0.000 0.803 164 S HN 0.854 nan 8.310 nan 0.000 0.480 165 G N 0.621 109.458 108.800 0.061 0.000 2.721 165 G HA2 0.587 4.546 3.960 -0.002 0.000 0.296 165 G HA3 0.587 4.546 3.960 -0.002 0.000 0.296 165 G C -3.514 171.425 174.900 0.063 0.000 1.383 165 G CA -1.417 43.718 45.100 0.058 0.000 0.788 165 G HN 0.095 nan 8.290 nan 0.000 0.500 166 P HA 0.430 nan 4.420 nan 0.000 0.276 166 P C 0.085 177.415 177.300 0.050 0.000 1.243 166 P CA -0.017 63.117 63.100 0.057 0.000 0.768 166 P CB 1.071 32.797 31.700 0.044 0.000 0.856 167 A N 3.730 126.583 122.820 0.056 0.000 2.546 167 A HA 0.072 4.391 4.320 -0.002 0.000 0.243 167 A C 1.539 179.148 177.584 0.042 0.000 1.063 167 A CA -0.145 51.922 52.037 0.051 0.000 0.757 167 A CB -0.289 18.747 19.000 0.059 0.000 0.991 167 A HN 0.427 nan 8.150 nan 0.000 0.503 168 V N 3.188 123.123 119.914 0.034 0.000 2.548 168 V HA -0.091 4.028 4.120 -0.002 0.000 0.249 168 V C 1.501 177.609 176.094 0.024 0.000 1.055 168 V CA 1.788 64.103 62.300 0.026 0.000 1.065 168 V CB -0.673 31.162 31.823 0.021 0.000 0.681 168 V HN 0.784 nan 8.190 nan 0.000 0.462 169 R N 0.661 121.179 120.500 0.030 0.000 2.724 169 R HA 0.291 4.630 4.340 -0.002 0.000 0.284 169 R C -2.499 173.832 176.300 0.050 0.000 1.481 169 R CA -1.347 54.769 56.100 0.028 0.000 1.652 169 R CB 0.840 31.153 30.300 0.022 0.000 1.175 169 R HN 0.385 nan 8.270 nan 0.000 0.613 170 P HA -0.045 nan 4.420 nan 0.000 0.274 170 P C 0.175 177.552 177.300 0.129 0.000 1.256 170 P CA -0.352 62.810 63.100 0.105 0.000 0.795 170 P CB 0.805 32.560 31.700 0.091 0.000 1.038 171 Y N 1.563 121.900 120.300 0.063 0.000 2.181 171 Y HA -0.244 4.305 4.550 -0.002 0.000 0.288 171 Y C 2.255 178.182 175.900 0.045 0.000 1.146 171 Y CA 2.415 60.566 58.100 0.085 0.000 1.164 171 Y CB -0.577 37.990 38.460 0.179 0.000 0.982 171 Y HN 0.390 nan 8.280 nan 0.000 0.515 172 N N 0.146 118.908 118.700 0.103 0.000 2.443 172 N HA -0.171 4.568 4.740 -0.002 0.000 0.184 172 N C 1.408 176.880 175.510 -0.062 0.000 1.037 172 N CA 1.374 54.422 53.050 -0.003 0.000 0.896 172 N CB -0.448 38.044 38.487 0.009 0.000 0.959 172 N HN 0.405 nan 8.380 nan 0.000 0.442 173 R N -0.574 119.891 120.500 -0.058 0.000 2.373 173 R HA 0.233 4.572 4.340 -0.002 0.000 0.221 173 R C 0.230 176.478 176.300 -0.086 0.000 0.893 173 R CA -0.403 55.661 56.100 -0.060 0.000 1.049 173 R CB 0.675 30.958 30.300 -0.028 0.000 1.119 173 R HN 0.067 nan 8.270 nan 0.000 0.535 174 R N 1.828 122.249 120.500 -0.132 0.000 2.316 174 R HA -0.018 4.321 4.340 -0.002 0.000 0.314 174 R C 0.744 176.948 176.300 -0.161 0.000 1.069 174 R CA 0.092 56.109 56.100 -0.138 0.000 0.959 174 R CB 0.666 30.861 30.300 -0.174 0.000 0.987 174 R HN 0.299 nan 8.270 nan 0.000 0.446 175 E N 1.875 122.010 120.200 -0.109 0.000 2.285 175 E HA -0.162 4.187 4.350 -0.002 0.000 0.194 175 E C 0.228 176.761 176.600 -0.111 0.000 0.997 175 E CA 0.930 57.270 56.400 -0.101 0.000 0.845 175 E CB 0.113 29.771 29.700 -0.069 0.000 0.782 175 E HN 0.615 nan 8.360 nan 0.000 0.491 176 D N 1.369 121.704 120.400 -0.108 0.000 2.342 176 D HA 0.139 4.778 4.640 -0.002 0.000 0.221 176 D C 0.177 176.397 176.300 -0.133 0.000 1.101 176 D CA -0.302 53.638 54.000 -0.100 0.000 0.837 176 D CB -0.000 40.762 40.800 -0.063 0.000 0.938 176 D HN 0.206 nan 8.370 nan 0.000 0.508 177 A N 0.649 123.334 122.820 -0.224 0.000 2.477 177 A HA 0.189 4.508 4.320 -0.002 0.000 0.246 177 A C 1.118 178.564 177.584 -0.229 0.000 1.078 177 A CA -0.250 51.586 52.037 -0.337 0.000 0.770 177 A CB 0.503 18.948 19.000 -0.926 0.000 1.011 177 A HN 0.115 nan 8.150 nan 0.000 0.494 178 K N 0.789 121.087 120.400 -0.170 0.000 2.242 178 K HA 0.074 4.393 4.320 -0.002 0.000 0.200 178 K C -0.333 176.022 176.600 -0.408 0.000 1.050 178 K CA 1.171 57.204 56.287 -0.423 0.000 0.981 178 K CB 0.136 32.145 32.500 -0.819 0.000 0.795 178 K HN 0.817 nan 8.250 nan 0.000 0.477 179 Y N 0.606 121.109 120.300 0.339 0.000 2.716 179 Y HA 0.276 4.825 4.550 -0.002 0.000 0.260 179 Y C -0.295 175.779 175.900 0.289 0.000 1.141 179 Y CA -0.863 57.460 58.100 0.371 0.000 1.168 179 Y CB 0.452 39.208 38.460 0.492 0.000 1.189 179 Y HN -0.256 nan 8.280 nan 0.000 0.549 180 R N 0.848 121.487 120.500 0.232 0.000 2.694 180 R HA 0.011 4.350 4.340 -0.002 0.000 0.268 180 R C 0.484 176.735 176.300 -0.083 0.000 1.061 180 R CA -0.183 55.904 56.100 -0.022 0.000 1.133 180 R CB 0.086 30.350 30.300 -0.060 0.000 1.020 180 R HN 0.304 nan 8.270 nan 0.000 0.475 181 N N 1.382 119.968 118.700 -0.189 0.000 2.698 181 N HA -0.256 4.483 4.740 -0.002 0.000 0.258 181 N C -0.867 174.599 175.510 -0.073 0.000 0.978 181 N CA 0.740 53.703 53.050 -0.145 0.000 0.777 181 N CB -0.375 38.057 38.487 -0.092 0.000 0.907 181 N HN 0.573 nan 8.380 nan 0.000 0.543 182 Q N 0.247 120.003 119.800 -0.072 0.000 2.295 182 Q HA 0.174 4.513 4.340 -0.002 0.000 0.259 182 Q C 0.487 176.508 176.000 0.034 0.000 0.976 182 Q CA -0.150 55.696 55.803 0.071 0.000 0.923 182 Q CB 1.087 29.980 28.738 0.259 0.000 1.185 182 Q HN 0.548 nan 8.270 nan 0.000 0.410 183 Q N 2.521 122.338 119.800 0.027 0.000 2.288 183 Q HA 0.324 4.663 4.340 -0.002 0.000 0.256 183 Q C -0.040 175.955 176.000 -0.008 0.000 0.835 183 Q CA 0.678 56.482 55.803 0.003 0.000 0.958 183 Q CB 1.268 30.000 28.738 -0.010 0.000 1.125 183 Q HN 0.823 nan 8.270 nan 0.000 0.513 184 G N -0.713 108.082 108.800 -0.009 0.000 3.212 184 G HA2 0.591 4.550 3.960 -0.002 0.000 0.188 184 G HA3 0.591 4.550 3.960 -0.002 0.000 0.188 184 G C -1.130 173.731 174.900 -0.065 0.000 1.254 184 G CA -0.334 44.741 45.100 -0.041 0.000 0.957 184 G HN 0.108 nan 8.290 nan 0.000 0.596 185 A N 0.352 123.116 122.820 -0.093 0.000 2.990 185 A HA 0.530 4.849 4.320 -0.002 0.000 0.282 185 A C 0.125 177.671 177.584 -0.064 0.000 1.688 185 A CA -0.220 51.746 52.037 -0.118 0.000 1.391 185 A CB -0.802 18.103 19.000 -0.159 0.000 1.112 185 A HN 0.503 nan 8.150 nan 0.000 0.588 186 V N 2.066 121.962 119.914 -0.029 0.000 2.572 186 V HA 0.330 4.449 4.120 -0.002 0.000 0.291 186 V C 1.141 177.254 176.094 0.032 0.000 1.039 186 V CA 0.247 62.567 62.300 0.033 0.000 1.055 186 V CB 0.640 32.534 31.823 0.119 0.000 0.969 186 V HN 0.886 nan 8.190 nan 0.000 0.482 187 A N 4.346 127.196 122.820 0.050 0.000 2.296 187 A HA 0.475 4.794 4.320 -0.002 0.000 0.264 187 A C 0.740 178.414 177.584 0.150 0.000 1.097 187 A CA -0.013 52.056 52.037 0.053 0.000 0.811 187 A CB 0.333 19.345 19.000 0.020 0.000 1.072 187 A HN 0.883 nan 8.150 nan 0.000 0.495 188 S N -0.964 114.827 115.700 0.153 0.000 2.558 188 S HA 0.133 4.602 4.470 -0.002 0.000 0.288 188 S C 0.666 175.385 174.600 0.198 0.000 1.318 188 S CA 0.045 58.373 58.200 0.215 0.000 1.056 188 S CB -0.045 63.259 63.200 0.172 0.000 0.853 188 S HN 0.539 nan 8.310 nan 0.000 0.505 189 R N 3.518 124.160 120.500 0.236 0.000 2.791 189 R HA 0.279 4.618 4.340 -0.002 0.000 0.357 189 R C 1.130 177.451 176.300 0.034 0.000 1.173 189 R CA -0.205 55.934 56.100 0.065 0.000 1.060 189 R CB -0.101 30.128 30.300 -0.118 0.000 1.406 189 R HN 0.686 nan 8.270 nan 0.000 0.580 190 I N 2.189 122.808 120.570 0.081 0.000 2.335 190 I HA -0.304 3.865 4.170 -0.002 0.000 0.251 190 I C 1.857 177.989 176.117 0.025 0.000 1.129 190 I CA 1.751 63.087 61.300 0.060 0.000 1.402 190 I CB 0.034 38.077 38.000 0.072 0.000 1.069 190 I HN 0.304 nan 8.210 nan 0.000 0.424 191 D N 0.382 120.791 120.400 0.015 0.000 2.354 191 D HA -0.253 4.386 4.640 -0.002 0.000 0.216 191 D C 1.434 177.726 176.300 -0.013 0.000 0.970 191 D CA 1.070 55.069 54.000 -0.001 0.000 0.905 191 D CB -0.506 40.291 40.800 -0.005 0.000 0.903 191 D HN 0.413 nan 8.370 nan 0.000 0.508 192 K N 0.176 120.560 120.400 -0.026 0.000 2.444 192 K HA 0.029 4.348 4.320 -0.002 0.000 0.193 192 K C 0.227 176.808 176.600 -0.030 0.000 1.024 192 K CA -0.218 56.045 56.287 -0.041 0.000 1.077 192 K CB 0.206 32.659 32.500 -0.078 0.000 0.833 192 K HN 0.141 nan 8.250 nan 0.000 0.517 193 D N 0.000 120.392 120.400 -0.013 0.000 6.856 193 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 193 D CA 0.000 53.998 54.000 -0.002 0.000 0.868 193 D CB 0.000 40.808 40.800 0.013 0.000 0.688 193 D HN 0.000 nan 8.370 nan 0.000 0.683