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_B 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 0.000 176.284 176.300 -0.026 0.000 0.893 2 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 2 R CB 0.000 30.295 30.300 -0.009 0.000 0.687 3 L N 2.305 123.494 121.223 -0.056 0.000 2.455 3 L HA 0.153 4.535 4.340 0.070 0.000 0.272 3 L C 1.393 178.250 176.870 -0.022 0.000 1.174 3 L CA -0.416 54.370 54.840 -0.090 0.000 0.869 3 L CB 0.068 41.986 42.059 -0.237 0.000 1.130 3 L HN 0.737 nan 8.230 nan 0.000 0.474 4 C N 0.914 120.209 119.300 -0.009 0.000 2.563 4 C HA 0.178 4.679 4.460 0.070 0.000 0.358 4 C C 1.704 176.705 174.990 0.019 0.000 1.336 4 C CA -0.344 58.680 59.018 0.011 0.000 2.454 4 C CB 0.748 28.498 27.740 0.016 0.000 2.448 4 C HN 0.946 nan 8.230 nan 0.000 0.670 5 D N 0.846 121.263 120.400 0.028 0.000 2.116 5 D HA -0.254 4.428 4.640 0.070 0.000 0.193 5 D C 2.065 178.387 176.300 0.037 0.000 0.998 5 D CA 1.853 55.875 54.000 0.036 0.000 0.836 5 D CB -0.555 40.265 40.800 0.034 0.000 0.951 5 D HN 0.785 nan 8.370 nan 0.000 0.449 6 R N 0.647 121.169 120.500 0.037 0.000 2.091 6 R HA -0.169 4.213 4.340 0.070 0.000 0.238 6 R C 1.209 177.546 176.300 0.062 0.000 1.136 6 R CA 1.848 57.975 56.100 0.044 0.000 0.959 6 R CB -0.262 30.062 30.300 0.041 0.000 0.856 6 R HN 0.127 nan 8.270 nan 0.000 0.437 7 D N 0.373 120.812 120.400 0.065 0.000 2.183 7 D HA -0.087 4.595 4.640 0.070 0.000 0.203 7 D C 1.944 178.296 176.300 0.087 0.000 0.969 7 D CA 0.907 54.974 54.000 0.112 0.000 0.842 7 D CB -0.093 40.765 40.800 0.097 0.000 0.957 7 D HN 0.351 nan 8.370 nan 0.000 0.484 8 I N 1.107 121.680 120.570 0.005 0.000 2.286 8 I HA -0.229 3.983 4.170 0.070 0.000 0.248 8 I C 2.070 178.206 176.117 0.032 0.000 1.115 8 I CA 1.093 62.375 61.300 -0.029 0.000 1.392 8 I CB -0.191 37.815 38.000 0.009 0.000 1.065 8 I HN -0.027 nan 8.210 nan 0.000 0.418 9 E N 0.920 121.152 120.200 0.053 0.000 2.150 9 E HA -0.162 4.230 4.350 0.070 0.000 0.193 9 E C 2.323 178.968 176.600 0.075 0.000 0.985 9 E CA 1.108 57.541 56.400 0.054 0.000 0.814 9 E CB -0.121 29.605 29.700 0.044 0.000 0.752 9 E HN 0.535 nan 8.360 nan 0.000 0.466 10 A N 0.712 123.603 122.820 0.119 0.000 1.854 10 A HA -0.142 4.220 4.320 0.070 0.000 0.214 10 A C 1.634 179.308 177.584 0.150 0.000 1.192 10 A CA 0.863 52.976 52.037 0.127 0.000 0.611 10 A CB -0.860 18.237 19.000 0.161 0.000 0.832 10 A HN 0.284 nan 8.150 nan 0.000 0.442 11 W N 0.209 121.473 121.300 -0.060 0.000 2.363 11 W HA -0.035 4.666 4.660 0.069 0.000 0.296 11 W C 2.048 178.513 176.519 -0.091 0.000 1.212 11 W CA 1.121 58.416 57.345 -0.083 0.000 1.260 11 W CB -0.677 28.709 29.460 -0.124 0.000 1.131 11 W HN 0.231 nan 8.180 nan 0.000 0.530 12 L N -0.414 120.881 121.223 0.119 0.000 2.093 12 L HA -0.205 4.176 4.340 0.070 0.000 0.208 12 L C 2.051 178.933 176.870 0.020 0.000 1.085 12 L CA 1.247 56.110 54.840 0.039 0.000 0.755 12 L CB -0.724 41.346 42.059 0.018 0.000 0.904 12 L HN -0.143 nan 8.230 nan 0.000 0.435 13 D N 0.154 120.568 120.400 0.023 0.000 2.117 13 D HA -0.167 4.515 4.640 0.070 0.000 0.198 13 D C 1.881 178.171 176.300 -0.017 0.000 0.982 13 D CA 1.157 55.160 54.000 0.004 0.000 0.828 13 D CB 0.003 40.808 40.800 0.008 0.000 0.967 13 D HN 0.359 nan 8.370 nan 0.000 0.464 14 E N -0.498 119.681 120.200 -0.035 0.000 2.502 14 E HA 0.192 4.584 4.350 0.070 0.000 0.194 14 E C 1.076 177.631 176.600 -0.075 0.000 1.062 14 E CA 0.304 56.659 56.400 -0.075 0.000 0.867 14 E CB 0.203 29.820 29.700 -0.139 0.000 0.888 14 E HN 0.254 nan 8.360 nan 0.000 0.510 15 G N 1.771 110.544 108.800 -0.044 0.000 2.179 15 G HA2 -0.398 3.604 3.960 0.070 0.000 0.257 15 G HA3 -0.398 3.604 3.960 0.070 0.000 0.257 15 G C 0.859 175.731 174.900 -0.048 0.000 1.010 15 G CA 0.716 45.794 45.100 -0.037 0.000 0.736 15 G HN 0.316 nan 8.290 nan 0.000 0.513 16 R N -0.636 119.826 120.500 -0.063 0.000 2.153 16 R HA 0.413 4.795 4.340 0.070 0.000 0.218 16 R C 1.386 177.731 176.300 0.074 0.000 1.072 16 R CA 1.391 57.439 56.100 -0.088 0.000 0.990 16 R CB -0.027 30.054 30.300 -0.364 0.000 0.889 16 R HN 0.865 nan 8.270 nan 0.000 0.452 17 L N -2.995 118.280 121.223 0.086 0.000 2.491 17 L HA 0.619 5.001 4.340 0.070 0.000 0.254 17 L C -1.564 175.306 176.870 -0.000 0.000 1.048 17 L CA -0.950 53.914 54.840 0.040 0.000 0.855 17 L CB 2.462 44.509 42.059 -0.020 0.000 1.466 17 L HN -0.220 nan 8.230 nan 0.000 0.409 18 S N 1.533 117.231 115.700 -0.003 0.000 2.536 18 S HA 0.774 5.286 4.470 0.070 0.000 0.287 18 S C -0.710 173.901 174.600 0.019 0.000 1.101 18 S CA -0.486 57.716 58.200 0.003 0.000 0.950 18 S CB 1.700 64.904 63.200 0.006 0.000 1.056 18 S HN 0.554 nan 8.310 nan 0.000 0.481 19 I N 2.775 123.359 120.570 0.023 0.000 2.447 19 I HA 0.449 4.661 4.170 0.070 0.000 0.287 19 I C -0.851 175.287 176.117 0.036 0.000 1.023 19 I CA -0.520 60.809 61.300 0.049 0.000 1.083 19 I CB 1.782 39.822 38.000 0.067 0.000 1.245 19 I HN 0.484 nan 8.210 nan 0.000 0.434 20 N N 8.497 127.218 118.700 0.035 0.000 2.410 20 N HA 0.500 5.282 4.740 0.070 0.000 0.287 20 N C -2.862 172.662 175.510 0.023 0.000 1.044 20 N CA -1.975 51.088 53.050 0.023 0.000 0.881 20 N CB 2.427 40.922 38.487 0.013 0.000 1.405 20 N HN 0.157 nan 8.380 nan 0.000 0.490 21 P HA 0.147 nan 4.420 nan 0.000 0.272 21 P C -0.530 176.785 177.300 0.026 0.000 1.223 21 P CA -0.290 62.822 63.100 0.020 0.000 0.784 21 P CB 0.905 32.616 31.700 0.018 0.000 0.923 22 R N 3.067 123.580 120.500 0.023 0.000 2.370 22 R HA 0.244 4.626 4.340 0.070 0.000 0.309 22 R C -2.015 174.303 176.300 0.029 0.000 1.059 22 R CA -1.306 54.810 56.100 0.027 0.000 0.981 22 R CB -0.505 29.808 30.300 0.021 0.000 0.972 22 R HN 0.355 nan 8.270 nan 0.000 0.437 23 P HA 0.161 nan 4.420 nan 0.000 0.271 23 P C -2.446 174.874 177.300 0.032 0.000 1.218 23 P CA -1.058 62.064 63.100 0.036 0.000 0.780 23 P CB 0.374 32.101 31.700 0.045 0.000 0.901 24 P HA 0.048 nan 4.420 nan 0.000 0.275 24 P C 0.834 178.151 177.300 0.027 0.000 1.266 24 P CA -0.258 62.857 63.100 0.025 0.000 0.793 24 P CB 0.629 32.342 31.700 0.022 0.000 1.074 25 V N 0.219 120.148 119.914 0.024 0.000 2.469 25 V HA -0.221 3.941 4.120 0.070 0.000 0.251 25 V C 2.160 178.270 176.094 0.025 0.000 1.064 25 V CA 1.999 64.314 62.300 0.025 0.000 1.066 25 V CB -1.331 30.506 31.823 0.022 0.000 0.667 25 V HN 0.543 nan 8.190 nan 0.000 0.461 26 E N -0.269 119.944 120.200 0.023 0.000 2.338 26 E HA -0.105 4.287 4.350 0.070 0.000 0.197 26 E C 2.063 178.678 176.600 0.025 0.000 1.007 26 E CA 0.604 57.017 56.400 0.022 0.000 0.849 26 E CB -0.064 29.648 29.700 0.019 0.000 0.774 26 E HN 0.383 nan 8.360 nan 0.000 0.506 27 R N -0.180 120.338 120.500 0.029 0.000 2.397 27 R HA 0.288 4.669 4.340 0.070 0.000 0.241 27 R C -0.077 176.248 176.300 0.042 0.000 0.914 27 R CA 0.054 56.174 56.100 0.034 0.000 1.071 27 R CB 0.648 30.969 30.300 0.035 0.000 1.116 27 R HN 0.171 nan 8.270 nan 0.000 0.524 28 I N 2.551 123.146 120.570 0.042 0.000 2.382 28 I HA 0.193 4.405 4.170 0.070 0.000 0.285 28 I C -0.918 175.223 176.117 0.040 0.000 1.007 28 I CA -0.793 60.537 61.300 0.049 0.000 1.142 28 I CB 1.342 39.373 38.000 0.052 0.000 1.289 28 I HN 0.078 nan 8.210 nan 0.000 0.453 29 N N 3.706 122.429 118.700 0.039 0.000 2.859 29 N HA 0.672 5.454 4.740 0.070 0.000 0.250 29 N C 0.131 175.657 175.510 0.027 0.000 1.341 29 N CA -0.224 52.844 53.050 0.030 0.000 0.881 29 N CB 1.318 39.820 38.487 0.024 0.000 1.516 29 N HN 0.616 nan 8.380 nan 0.000 0.503 30 G N 0.714 109.527 108.800 0.022 0.000 3.099 30 G HA2 -0.150 3.852 3.960 0.070 0.000 0.331 30 G HA3 -0.150 3.852 3.960 0.070 0.000 0.331 30 G C 0.483 175.395 174.900 0.019 0.000 1.216 30 G CA 1.574 46.684 45.100 0.017 0.000 0.977 30 G HN 1.831 nan 8.290 nan 0.000 0.600 31 A N -0.034 122.797 122.820 0.018 0.000 2.592 31 A HA 0.705 5.066 4.320 0.070 0.000 0.290 31 A C 0.450 178.051 177.584 0.029 0.000 0.998 31 A CA 1.505 53.554 52.037 0.021 0.000 0.983 31 A CB 0.171 19.173 19.000 0.004 0.000 1.240 31 A HN 2.106 nan 8.150 nan 0.000 0.535 32 T N -2.909 111.668 114.554 0.037 0.000 2.883 32 T HA 0.660 5.052 4.350 0.070 0.000 0.301 32 T C -1.039 173.704 174.700 0.071 0.000 1.158 32 T CA -0.689 61.431 62.100 0.033 0.000 1.007 32 T CB 1.820 70.689 68.868 0.001 0.000 1.186 32 T HN 0.306 nan 8.240 nan 0.000 0.499 33 V N 2.035 122.002 119.914 0.088 0.000 2.409 33 V HA 0.388 4.550 4.120 0.070 0.000 0.291 33 V C -0.439 175.690 176.094 0.059 0.000 1.020 33 V CA -0.909 61.454 62.300 0.105 0.000 0.848 33 V CB 1.502 33.441 31.823 0.194 0.000 0.990 33 V HN 0.934 nan 8.190 nan 0.000 0.430 34 D N 3.154 123.583 120.400 0.049 0.000 2.414 34 D HA 0.347 5.029 4.640 0.070 0.000 0.242 34 D C 0.125 176.451 176.300 0.043 0.000 1.129 34 D CA 0.296 54.319 54.000 0.039 0.000 0.885 34 D CB 1.977 42.799 40.800 0.036 0.000 1.198 34 D HN 0.495 nan 8.370 nan 0.000 0.437 35 V N -0.138 119.797 119.914 0.036 0.000 3.019 35 V HA 0.687 4.849 4.120 0.070 0.000 0.317 35 V C -0.027 176.089 176.094 0.037 0.000 1.094 35 V CA -1.043 61.278 62.300 0.035 0.000 1.000 35 V CB 2.190 34.027 31.823 0.024 0.000 1.060 35 V HN 0.351 nan 8.190 nan 0.000 0.443 36 R N 0.855 121.375 120.500 0.034 0.000 2.832 36 R HA 0.681 5.063 4.340 0.070 0.000 0.271 36 R C -1.160 175.161 176.300 0.035 0.000 0.996 36 R CA -0.988 55.135 56.100 0.038 0.000 0.977 36 R CB 1.986 32.306 30.300 0.033 0.000 1.168 36 R HN 0.753 nan 8.270 nan 0.000 0.482 37 L N 1.197 122.453 121.223 0.055 0.000 2.380 37 L HA 0.315 4.697 4.340 0.070 0.000 0.273 37 L C 0.457 177.329 176.870 0.004 0.000 1.138 37 L CA 0.580 55.451 54.840 0.053 0.000 0.832 37 L CB 1.097 43.235 42.059 0.132 0.000 1.124 37 L HN 0.744 nan 8.230 nan 0.000 0.454 38 G N 2.691 111.445 108.800 -0.077 0.000 2.553 38 G HA2 0.140 4.142 3.960 0.070 0.000 0.278 38 G HA3 0.140 4.142 3.960 0.070 0.000 0.278 38 G C 0.124 174.948 174.900 -0.126 0.000 1.349 38 G CA 0.152 45.187 45.100 -0.109 0.000 1.037 38 G HN 0.915 nan 8.290 nan 0.000 0.508 39 N N -1.787 116.853 118.700 -0.101 0.000 2.351 39 N HA 0.154 4.936 4.740 0.070 0.000 0.254 39 N C -0.312 175.202 175.510 0.007 0.000 1.241 39 N CA -0.339 52.728 53.050 0.028 0.000 0.883 39 N CB 0.568 39.112 38.487 0.094 0.000 1.202 39 N HN 0.331 nan 8.380 nan 0.000 0.512 40 K N 0.211 120.436 120.400 -0.290 0.000 2.378 40 K HA 0.511 4.873 4.320 0.070 0.000 0.252 40 K C -1.430 174.852 176.600 -0.531 0.000 0.931 40 K CA -0.524 55.645 56.287 -0.197 0.000 0.794 40 K CB 1.585 34.008 32.500 -0.128 0.000 1.181 40 K HN -0.058 nan 8.250 nan 0.000 0.425 41 F N 0.383 120.298 119.950 -0.059 0.000 2.626 41 F HA 0.562 5.131 4.527 0.071 0.000 0.311 41 F C -0.221 175.541 175.800 -0.063 0.000 1.088 41 F CA -0.906 57.014 58.000 -0.133 0.000 0.949 41 F CB 2.168 41.011 39.000 -0.262 0.000 1.322 41 F HN 0.149 nan 8.300 nan 0.000 0.461 42 R N 0.194 120.758 120.500 0.107 0.000 2.604 42 R HA 0.666 5.048 4.340 0.070 0.000 0.281 42 R C -1.093 175.202 176.300 -0.008 0.000 1.020 42 R CA -0.719 55.391 56.100 0.017 0.000 0.899 42 R CB 2.664 32.897 30.300 -0.112 0.000 1.205 42 R HN 0.873 nan 8.270 nan 0.000 0.450 43 T N -1.196 113.345 114.554 -0.022 0.000 2.883 43 T HA 0.664 5.056 4.350 0.070 0.000 0.284 43 T C -0.500 174.040 174.700 -0.267 0.000 1.041 43 T CA -0.631 61.474 62.100 0.008 0.000 1.007 43 T CB 0.997 70.007 68.868 0.236 0.000 1.220 43 T HN 0.208 nan 8.240 nan 0.000 0.552 44 F N -0.101 119.931 119.950 0.137 0.000 2.480 44 F HA 0.639 5.207 4.527 0.069 0.000 0.329 44 F C 0.830 176.674 175.800 0.073 0.000 1.091 44 F CA -1.153 56.902 58.000 0.091 0.000 0.972 44 F CB 1.931 40.985 39.000 0.091 0.000 1.150 44 F HN 0.344 nan 8.300 nan 0.000 0.467 45 R N 0.969 121.568 120.500 0.165 0.000 2.505 45 R HA 0.282 4.664 4.340 0.070 0.000 0.284 45 R C 1.104 177.345 176.300 -0.098 0.000 1.324 45 R CA -0.290 55.812 56.100 0.003 0.000 1.432 45 R CB 0.852 31.077 30.300 -0.124 0.000 1.107 45 R HN 0.984 nan 8.270 nan 0.000 0.587 46 G N 1.383 110.214 108.800 0.052 0.000 2.471 46 G HA2 -0.254 3.747 3.960 0.070 0.000 0.219 46 G HA3 -0.254 3.747 3.960 0.070 0.000 0.219 46 G C 1.161 176.066 174.900 0.007 0.000 1.125 46 G CA 0.299 45.429 45.100 0.051 0.000 0.775 46 G HN 0.694 nan 8.290 nan 0.000 0.548 47 H N 0.484 119.601 119.070 0.077 0.000 2.561 47 H HA -0.034 4.564 4.556 0.070 0.000 0.278 47 H C 1.801 177.162 175.328 0.056 0.000 1.014 47 H CA 1.487 57.571 56.048 0.060 0.000 1.211 47 H CB -0.635 29.157 29.762 0.050 0.000 1.365 47 H HN 0.385 nan 8.280 nan 0.000 0.594 48 T N -2.420 111.984 114.554 -0.250 0.000 3.107 48 T HA 0.582 4.974 4.350 0.070 0.000 0.249 48 T C 0.746 175.429 174.700 -0.029 0.000 1.096 48 T CA 0.075 62.111 62.100 -0.107 0.000 1.012 48 T CB 0.228 68.993 68.868 -0.172 0.000 0.977 48 T HN 0.560 nan 8.240 nan 0.000 0.527 49 A N -0.350 122.465 122.820 -0.008 0.000 2.606 49 A HA 0.891 5.253 4.320 0.070 0.000 0.293 49 A C 0.936 178.565 177.584 0.075 0.000 1.082 49 A CA -0.365 51.683 52.037 0.019 0.000 0.685 49 A CB 0.668 19.655 19.000 -0.023 0.000 1.284 49 A HN 0.264 nan 8.150 nan 0.000 0.408 50 A N 0.244 123.145 122.820 0.136 0.000 1.943 50 A HA 0.605 4.967 4.320 0.070 0.000 0.213 50 A C 0.471 178.274 177.584 0.365 0.000 1.181 50 A CA 1.667 53.851 52.037 0.245 0.000 0.653 50 A CB -0.372 18.830 19.000 0.336 0.000 0.833 50 A HN 1.918 nan 8.150 nan 0.000 0.451 51 F N -4.008 115.953 119.950 0.018 0.000 2.858 51 F HA 0.680 5.248 4.527 0.069 0.000 0.319 51 F C -1.559 174.254 175.800 0.022 0.000 1.166 51 F CA -1.532 56.478 58.000 0.016 0.000 0.899 51 F CB 0.812 39.819 39.000 0.012 0.000 1.332 51 F HN -0.165 nan 8.300 nan 0.000 0.461 52 I N 1.809 122.336 120.570 -0.071 0.000 2.389 52 I HA 0.239 4.451 4.170 0.070 0.000 0.288 52 I C -1.101 174.971 176.117 -0.074 0.000 0.999 52 I CA -0.534 60.650 61.300 -0.194 0.000 1.129 52 I CB 1.506 39.482 38.000 -0.040 0.000 1.288 52 I HN 0.507 nan 8.210 nan 0.000 0.444 53 D N 7.083 127.358 120.400 -0.209 0.000 2.422 53 D HA 0.179 4.861 4.640 0.070 0.000 0.227 53 D C 1.124 177.442 176.300 0.031 0.000 1.190 53 D CA 0.042 54.062 54.000 0.034 0.000 0.905 53 D CB 0.966 41.777 40.800 0.018 0.000 1.034 53 D HN 0.481 nan 8.370 nan 0.000 0.507 54 L N 2.180 123.441 121.223 0.064 0.000 2.129 54 L HA -0.189 4.193 4.340 0.070 0.000 0.212 54 L C 1.498 178.390 176.870 0.038 0.000 1.087 54 L CA 1.139 56.007 54.840 0.047 0.000 0.757 54 L CB -0.305 41.786 42.059 0.055 0.000 0.896 54 L HN 0.369 nan 8.230 nan 0.000 0.434 55 S N -1.355 114.370 115.700 0.042 0.000 2.617 55 S HA 0.439 4.951 4.470 0.070 0.000 0.237 55 S C 0.134 174.754 174.600 0.033 0.000 1.142 55 S CA -0.411 57.809 58.200 0.033 0.000 1.167 55 S CB 0.451 63.672 63.200 0.034 0.000 1.068 55 S HN 0.172 nan 8.310 nan 0.000 0.470 56 G N 1.593 110.410 108.800 0.028 0.000 2.557 56 G HA2 0.688 4.690 3.960 0.070 0.000 0.302 56 G HA3 0.688 4.690 3.960 0.070 0.000 0.302 56 G C -2.970 171.936 174.900 0.010 0.000 1.311 56 G CA -2.143 42.973 45.100 0.027 0.000 1.030 56 G HN 0.327 nan 8.290 nan 0.000 0.509 57 P HA 0.081 nan 4.420 nan 0.000 0.262 57 P C 0.721 178.016 177.300 -0.008 0.000 1.182 57 P CA -0.045 63.056 63.100 0.002 0.000 0.761 57 P CB 1.017 32.719 31.700 0.004 0.000 0.795 58 K N 3.480 123.876 120.400 -0.006 0.000 2.074 58 K HA -0.229 4.132 4.320 0.070 0.000 0.209 58 K C 0.981 177.572 176.600 -0.014 0.000 1.048 58 K CA 1.905 58.186 56.287 -0.010 0.000 0.926 58 K CB -0.178 32.316 32.500 -0.009 0.000 0.713 58 K HN 0.437 nan 8.250 nan 0.000 0.444 59 D N 0.602 120.994 120.400 -0.013 0.000 2.088 59 D HA -0.205 4.477 4.640 0.070 0.000 0.191 59 D C 1.841 178.127 176.300 -0.023 0.000 0.992 59 D CA 1.475 55.466 54.000 -0.015 0.000 0.831 59 D CB -0.376 40.418 40.800 -0.010 0.000 0.973 59 D HN 0.409 nan 8.370 nan 0.000 0.447 60 E N 0.431 120.615 120.200 -0.028 0.000 2.097 60 E HA -0.160 4.232 4.350 0.070 0.000 0.196 60 E C 2.358 178.916 176.600 -0.069 0.000 1.000 60 E CA 0.838 57.210 56.400 -0.048 0.000 0.804 60 E CB 0.062 29.731 29.700 -0.051 0.000 0.740 60 E HN 0.072 nan 8.360 nan 0.000 0.454 61 V N -0.051 119.827 119.914 -0.059 0.000 2.379 61 V HA -0.209 3.953 4.120 0.070 0.000 0.245 61 V C 2.258 178.328 176.094 -0.040 0.000 1.044 61 V CA 1.677 63.940 62.300 -0.062 0.000 1.036 61 V CB -0.291 31.510 31.823 -0.037 0.000 0.664 61 V HN 0.194 nan 8.190 nan 0.000 0.453 62 S N -0.389 115.295 115.700 -0.027 0.000 2.383 62 S HA -0.098 4.413 4.470 0.070 0.000 0.227 62 S C 2.186 176.776 174.600 -0.018 0.000 1.026 62 S CA 1.342 59.532 58.200 -0.016 0.000 0.981 62 S CB -0.295 62.898 63.200 -0.013 0.000 0.818 62 S HN 0.621 nan 8.310 nan 0.000 0.472 63 A N 1.240 124.045 122.820 -0.025 0.000 1.898 63 A HA 0.141 4.503 4.320 0.070 0.000 0.216 63 A C 2.320 179.885 177.584 -0.031 0.000 1.181 63 A CA 1.718 53.741 52.037 -0.024 0.000 0.620 63 A CB -1.063 17.922 19.000 -0.025 0.000 0.819 63 A HN 0.544 nan 8.150 nan 0.000 0.442 64 A N -0.219 122.572 122.820 -0.049 0.000 1.902 64 A HA -0.032 4.330 4.320 0.070 0.000 0.217 64 A C 2.169 179.736 177.584 -0.028 0.000 1.181 64 A CA 1.473 53.474 52.037 -0.060 0.000 0.623 64 A CB -0.624 18.306 19.000 -0.117 0.000 0.818 64 A HN 0.463 nan 8.150 nan 0.000 0.443 65 L N -0.450 120.766 121.223 -0.013 0.000 2.046 65 L HA -0.206 4.176 4.340 0.070 0.000 0.208 65 L C 2.076 178.951 176.870 0.009 0.000 1.077 65 L CA 1.494 56.344 54.840 0.016 0.000 0.747 65 L CB -0.617 41.457 42.059 0.026 0.000 0.896 65 L HN 0.321 nan 8.230 nan 0.000 0.432 66 D N -0.312 120.087 120.400 -0.002 0.000 2.144 66 D HA -0.139 4.543 4.640 0.070 0.000 0.200 66 D C 2.339 178.634 176.300 -0.009 0.000 0.978 66 D CA 0.930 54.927 54.000 -0.004 0.000 0.833 66 D CB -0.073 40.725 40.800 -0.004 0.000 0.961 66 D HN 0.217 nan 8.370 nan 0.000 0.470 67 R N 0.491 120.983 120.500 -0.014 0.000 2.073 67 R HA -0.070 4.312 4.340 0.070 0.000 0.234 67 R C 1.389 177.668 176.300 -0.035 0.000 1.134 67 R CA 0.764 56.850 56.100 -0.024 0.000 0.952 67 R CB -0.209 30.072 30.300 -0.031 0.000 0.850 67 R HN 0.190 nan 8.270 nan 0.000 0.433 71 D N 1.101 121.512 120.400 0.019 0.000 2.377 71 D HA 0.308 4.990 4.640 0.070 0.000 0.245 71 D C 0.160 176.482 176.300 0.037 0.000 1.196 71 D CA -0.159 53.855 54.000 0.023 0.000 0.962 71 D CB 0.532 41.352 40.800 0.033 0.000 1.127 71 D HN 0.689 nan 8.370 nan 0.000 0.471 72 E N 0.260 120.482 120.200 0.037 0.000 2.376 72 E HA 0.144 4.536 4.350 0.070 0.000 0.266 72 E C -0.488 176.168 176.600 0.094 0.000 1.009 72 E CA -0.121 56.312 56.400 0.055 0.000 0.902 72 E CB 0.423 30.144 29.700 0.034 0.000 0.972 72 E HN 0.256 nan 8.360 nan 0.000 0.439 73 I N 4.752 125.415 120.570 0.156 0.000 2.336 73 I HA 0.179 4.391 4.170 0.070 0.000 0.292 73 I C -0.765 175.494 176.117 0.238 0.000 0.991 73 I CA -0.771 60.651 61.300 0.203 0.000 1.227 73 I CB 1.562 39.732 38.000 0.283 0.000 1.366 73 I HN 0.245 nan 8.210 nan 0.000 0.466 74 V N 7.396 127.415 119.914 0.175 0.000 2.409 74 V HA 0.373 4.535 4.120 0.070 0.000 0.291 74 V C 0.137 176.324 176.094 0.155 0.000 1.020 74 V CA -0.662 61.735 62.300 0.161 0.000 0.848 74 V CB 1.551 33.433 31.823 0.097 0.000 0.990 74 V HN 0.490 nan 8.190 nan 0.000 0.430 75 L N 3.877 125.214 121.223 0.190 0.000 2.349 75 L HA 0.388 4.770 4.340 0.070 0.000 0.275 75 L C 0.583 177.510 176.870 0.094 0.000 1.115 75 L CA -0.319 54.603 54.840 0.137 0.000 0.820 75 L CB 0.753 42.907 42.059 0.158 0.000 1.135 75 L HN 0.612 nan 8.230 nan 0.000 0.445 76 D N 1.897 122.337 120.400 0.066 0.000 2.369 76 D HA -0.039 4.643 4.640 0.070 0.000 0.241 76 D C 0.222 176.550 176.300 0.047 0.000 1.271 76 D CA -0.066 53.965 54.000 0.051 0.000 0.942 76 D CB 0.666 41.490 40.800 0.040 0.000 1.129 76 D HN 0.486 nan 8.370 nan 0.000 0.476 77 E N -0.296 119.927 120.200 0.038 0.000 2.480 77 E HA 0.073 4.464 4.350 0.070 0.000 0.258 77 E C 0.811 177.427 176.600 0.028 0.000 0.984 77 E CA 0.640 57.060 56.400 0.032 0.000 0.930 77 E CB 0.174 29.890 29.700 0.027 0.000 0.936 77 E HN 0.644 nan 8.360 nan 0.000 0.466 78 G N 4.149 112.964 108.800 0.025 0.000 2.320 78 G HA2 -0.321 3.681 3.960 0.070 0.000 0.242 78 G HA3 -0.321 3.681 3.960 0.070 0.000 0.242 78 G C 0.314 175.221 174.900 0.011 0.000 1.033 78 G CA 0.411 45.522 45.100 0.019 0.000 0.620 78 G HN 0.615 nan 8.290 nan 0.000 0.517 79 E N 1.050 121.258 120.200 0.013 0.000 2.373 79 E HA 0.580 4.972 4.350 0.070 0.000 0.263 79 E C 0.446 177.011 176.600 -0.059 0.000 1.073 79 E CA 0.193 56.590 56.400 -0.005 0.000 0.894 79 E CB 1.052 30.761 29.700 0.014 0.000 1.008 79 E HN 0.714 nan 8.360 nan 0.000 0.420 80 A N 2.695 125.418 122.820 -0.162 0.000 2.356 80 A HA 0.510 4.872 4.320 0.070 0.000 0.323 80 A C -1.401 175.890 177.584 -0.488 0.000 1.119 80 A CA -0.561 51.252 52.037 -0.373 0.000 0.790 80 A CB 0.687 19.300 19.000 -0.645 0.000 1.273 80 A HN 0.591 nan 8.150 nan 0.000 0.452 81 F N 1.354 120.900 119.950 -0.674 0.000 2.415 81 F HA 0.601 5.170 4.527 0.071 0.000 0.348 81 F C -1.160 174.240 175.800 -0.666 0.000 1.119 81 F CA -0.395 57.188 58.000 -0.696 0.000 1.069 81 F CB 0.862 39.195 39.000 -1.111 0.000 1.124 81 F HN 0.512 nan 8.300 nan 0.000 0.472 82 Y N 7.228 127.176 120.300 -0.586 0.000 2.454 82 Y HA 0.357 4.949 4.550 0.070 0.000 0.345 82 Y C -0.412 175.170 175.900 -0.529 0.000 0.970 82 Y CA -0.734 57.074 58.100 -0.488 0.000 1.204 82 Y CB 0.830 39.010 38.460 -0.468 0.000 1.122 82 Y HN 0.447 nan 8.280 nan 0.000 0.514 83 L N 5.813 126.937 121.223 -0.165 0.000 2.268 83 L HA 0.281 4.663 4.340 0.070 0.000 0.289 83 L C -0.260 176.499 176.870 -0.184 0.000 1.064 83 L CA -0.092 54.729 54.840 -0.031 0.000 0.824 83 L CB -0.386 41.690 42.059 0.027 0.000 1.202 83 L HN 0.546 nan 8.230 nan 0.000 0.433 84 H N 5.002 124.072 119.070 0.000 0.000 2.488 84 H HA 0.337 4.935 4.556 0.070 0.000 0.347 84 H C -2.198 173.079 175.328 -0.085 0.000 1.174 84 H CA -1.930 54.097 56.048 -0.036 0.000 1.307 84 H CB 0.808 30.551 29.762 -0.032 0.000 1.517 84 H HN 0.408 nan 8.280 nan 0.000 0.554 85 P HA -0.065 nan 4.420 nan 0.000 0.263 85 P C 0.819 178.063 177.300 -0.093 0.000 1.175 85 P CA 1.379 64.428 63.100 -0.084 0.000 0.761 85 P CB 0.224 31.908 31.700 -0.028 0.000 0.794 86 G N 1.183 109.822 108.800 -0.267 0.000 2.148 86 G HA2 -0.203 3.799 3.960 0.070 0.000 0.254 86 G HA3 -0.203 3.799 3.960 0.070 0.000 0.254 86 G C -0.116 174.807 174.900 0.038 0.000 0.981 86 G CA -0.231 44.823 45.100 -0.076 0.000 0.670 86 G HN 0.522 nan 8.290 nan 0.000 0.528 87 E N -0.401 119.759 120.200 -0.068 0.000 2.158 87 E HA 0.568 4.960 4.350 0.070 0.000 0.271 87 E C -0.186 176.538 176.600 0.205 0.000 0.911 87 E CA -0.930 55.547 56.400 0.128 0.000 0.767 87 E CB 2.066 31.871 29.700 0.175 0.000 1.120 87 E HN 0.306 nan 8.360 nan 0.000 0.405 88 L N 2.223 123.640 121.223 0.323 0.000 2.312 88 L HA 0.659 5.041 4.340 0.070 0.000 0.281 88 L C -0.827 176.361 176.870 0.530 0.000 1.070 88 L CA -0.151 54.925 54.840 0.394 0.000 0.805 88 L CB 1.110 43.279 42.059 0.184 0.000 1.174 88 L HN 0.582 nan 8.230 nan 0.000 0.434 89 A N 5.299 128.428 122.820 0.514 0.000 2.572 89 A HA 0.727 5.088 4.320 0.070 0.000 0.295 89 A C -1.546 176.216 177.584 0.297 0.000 1.072 89 A CA -0.698 51.623 52.037 0.473 0.000 0.691 89 A CB 1.133 20.401 19.000 0.448 0.000 1.291 89 A HN 0.687 nan 8.150 nan 0.000 0.404 90 L N 0.883 122.188 121.223 0.137 0.000 2.334 90 L HA 0.815 5.197 4.340 0.070 0.000 0.275 90 L C 0.548 177.338 176.870 -0.132 0.000 1.036 90 L CA -0.327 54.495 54.840 -0.030 0.000 0.807 90 L CB 1.650 43.669 42.059 -0.067 0.000 1.231 90 L HN 0.996 nan 8.230 nan 0.000 0.438 91 A N 2.308 124.936 122.820 -0.321 0.000 2.583 91 A HA 0.888 5.249 4.320 0.070 0.000 0.299 91 A C -1.531 175.786 177.584 -0.446 0.000 1.258 91 A CA -0.526 51.200 52.037 -0.518 0.000 0.682 91 A CB 1.976 20.686 19.000 -0.485 0.000 1.332 91 A HN 0.401 nan 8.150 nan 0.000 0.485 92 V N -0.209 119.438 119.914 -0.446 0.000 3.087 92 V HA 0.661 4.823 4.120 0.070 0.000 0.306 92 V C -0.161 175.806 176.094 -0.212 0.000 1.187 92 V CA 0.194 62.325 62.300 -0.281 0.000 0.999 92 V CB 2.402 34.096 31.823 -0.214 0.000 1.049 92 V HN 1.583 nan 8.190 nan 0.000 0.431 93 T N 2.619 117.093 114.554 -0.133 0.000 2.899 93 T HA 0.309 4.701 4.350 0.070 0.000 0.295 93 T C 0.892 175.563 174.700 -0.050 0.000 1.033 93 T CA 0.022 62.079 62.100 -0.073 0.000 1.084 93 T CB 1.232 70.076 68.868 -0.040 0.000 0.979 93 T HN 0.690 nan 8.240 nan 0.000 0.532 94 L N 0.558 121.766 121.223 -0.026 0.000 2.056 94 L HA 0.170 4.552 4.340 0.070 0.000 0.207 94 L C 0.819 177.691 176.870 0.004 0.000 1.078 94 L CA 1.640 56.473 54.840 -0.011 0.000 0.749 94 L CB -0.987 41.075 42.059 0.005 0.000 0.901 94 L HN 0.751 nan 8.230 nan 0.000 0.433 95 E N -0.089 120.121 120.200 0.017 0.000 2.338 95 E HA 0.182 4.574 4.350 0.070 0.000 0.272 95 E C -0.093 176.535 176.600 0.048 0.000 1.029 95 E CA 0.122 56.542 56.400 0.034 0.000 0.872 95 E CB 0.809 30.537 29.700 0.047 0.000 1.015 95 E HN 0.133 nan 8.360 nan 0.000 0.417 96 S N 1.971 117.700 115.700 0.048 0.000 2.537 96 S HA 0.392 4.904 4.470 0.070 0.000 0.275 96 S C -0.603 174.052 174.600 0.092 0.000 1.272 96 S CA -0.727 57.512 58.200 0.065 0.000 1.050 96 S CB 0.398 63.613 63.200 0.024 0.000 0.961 96 S HN 0.271 nan 8.310 nan 0.000 0.496 97 V N 4.372 124.381 119.914 0.159 0.000 2.604 97 V HA 0.546 4.708 4.120 0.070 0.000 0.305 97 V C -0.193 176.008 176.094 0.179 0.000 1.043 97 V CA -0.656 61.759 62.300 0.192 0.000 0.888 97 V CB 2.180 34.162 31.823 0.265 0.000 0.995 97 V HN 0.924 nan 8.190 nan 0.000 0.429 98 T N 6.039 120.663 114.554 0.115 0.000 2.847 98 T HA 0.623 5.015 4.350 0.070 0.000 0.291 98 T C -0.601 174.159 174.700 0.098 0.000 0.998 98 T CA -0.310 61.831 62.100 0.068 0.000 0.967 98 T CB 0.786 69.655 68.868 0.002 0.000 0.954 98 T HN 0.357 nan 8.240 nan 0.000 0.441 99 L N 5.582 126.888 121.223 0.139 0.000 2.325 99 L HA 0.584 4.966 4.340 0.070 0.000 0.278 99 L C -1.975 174.961 176.870 0.111 0.000 1.023 99 L CA -2.415 52.504 54.840 0.132 0.000 0.811 99 L CB 1.757 43.911 42.059 0.159 0.000 1.249 99 L HN 0.346 nan 8.230 nan 0.000 0.431 100 P HA 0.140 nan 4.420 nan 0.000 0.289 100 P C 0.086 177.449 177.300 0.105 0.000 1.299 100 P CA -0.439 62.720 63.100 0.099 0.000 0.766 100 P CB 0.991 32.754 31.700 0.106 0.000 1.226 101 A N 0.220 123.090 122.820 0.084 0.000 2.119 101 A HA -0.113 4.249 4.320 0.070 0.000 0.217 101 A C 1.092 178.730 177.584 0.089 0.000 1.153 101 A CA 1.584 53.669 52.037 0.079 0.000 0.692 101 A CB -1.218 17.817 19.000 0.058 0.000 0.799 101 A HN 0.632 nan 8.150 nan 0.000 0.458 102 D N -1.508 118.961 120.400 0.115 0.000 2.427 102 D HA 0.380 5.062 4.640 0.070 0.000 0.224 102 D C -0.270 176.131 176.300 0.170 0.000 1.157 102 D CA -0.216 53.865 54.000 0.134 0.000 0.828 102 D CB -0.023 40.860 40.800 0.139 0.000 0.974 102 D HN 0.201 nan 8.370 nan 0.000 0.498 103 L N 0.017 121.325 121.223 0.141 0.000 2.455 103 L HA 0.574 4.955 4.340 0.070 0.000 0.264 103 L C -1.672 175.222 176.870 0.039 0.000 0.968 103 L CA -1.080 53.824 54.840 0.106 0.000 0.827 103 L CB 2.369 44.515 42.059 0.145 0.000 1.317 103 L HN -0.110 nan 8.230 nan 0.000 0.407 104 V N 3.695 123.599 119.914 -0.017 0.000 2.769 104 V HA 0.965 5.126 4.120 0.070 0.000 0.312 104 V C 0.036 175.954 176.094 -0.294 0.000 1.061 104 V CA 0.176 62.358 62.300 -0.197 0.000 0.931 104 V CB 1.886 33.549 31.823 -0.266 0.000 1.010 104 V HN 0.899 nan 8.190 nan 0.000 0.433 105 G N 3.950 112.422 108.800 -0.547 0.000 2.454 105 G HA2 0.675 4.677 3.960 0.070 0.000 0.329 105 G HA3 0.675 4.677 3.960 0.070 0.000 0.329 105 G C -2.048 172.200 174.900 -1.086 0.000 1.177 105 G CA -0.648 44.078 45.100 -0.624 0.000 0.951 105 G HN 0.722 nan 8.290 nan 0.000 0.485 106 W N 0.523 121.531 121.300 -0.486 0.000 2.900 106 W HA 0.463 5.134 4.660 0.019 0.000 0.336 106 W C -0.759 175.527 176.519 -0.388 0.000 1.064 106 W CA -0.817 56.225 57.345 -0.504 0.000 1.237 106 W CB 2.117 31.290 29.460 -0.478 0.000 1.391 106 W HN 0.435 nan 8.180 nan 0.000 0.468 107 L N 4.810 125.969 121.223 -0.106 0.000 2.265 107 L HA 0.468 4.850 4.340 0.070 0.000 0.288 107 L C -0.316 176.643 176.870 0.149 0.000 1.058 107 L CA 0.422 55.242 54.840 -0.033 0.000 0.809 107 L CB 0.057 42.065 42.059 -0.085 0.000 1.179 107 L HN 0.289 nan 8.230 nan 0.000 0.429 108 D N 3.256 123.722 120.400 0.111 0.000 2.268 108 D HA 0.485 5.167 4.640 0.070 0.000 0.249 108 D C 0.200 176.576 176.300 0.128 0.000 1.008 108 D CA -0.044 54.043 54.000 0.145 0.000 0.939 108 D CB 1.908 42.755 40.800 0.077 0.000 1.170 108 D HN 0.705 nan 8.370 nan 0.000 0.468 109 G N 0.268 109.145 108.800 0.128 0.000 2.783 109 G HA2 0.436 4.438 3.960 0.070 0.000 0.182 109 G HA3 0.436 4.438 3.960 0.070 0.000 0.182 109 G C -0.310 174.629 174.900 0.065 0.000 1.516 109 G CA -0.295 44.864 45.100 0.098 0.000 1.079 109 G HN 0.354 nan 8.290 nan 0.000 0.573 110 R N -1.286 119.245 120.500 0.051 0.000 2.673 110 R HA 0.401 4.783 4.340 0.070 0.000 0.281 110 R C 0.688 177.001 176.300 0.022 0.000 0.991 110 R CA -0.482 55.638 56.100 0.034 0.000 0.896 110 R CB 1.917 32.236 30.300 0.033 0.000 1.201 110 R HN 0.463 nan 8.270 nan 0.000 0.457 111 S N 0.536 116.245 115.700 0.015 0.000 2.399 111 S HA -0.127 4.385 4.470 0.070 0.000 0.231 111 S C 1.352 175.955 174.600 0.005 0.000 1.022 111 S CA 1.862 60.067 58.200 0.008 0.000 0.983 111 S CB 0.059 63.263 63.200 0.005 0.000 0.803 111 S HN 0.627 nan 8.310 nan 0.000 0.480 112 S N 1.032 116.736 115.700 0.006 0.000 2.423 112 S HA 0.092 4.604 4.470 0.070 0.000 0.231 112 S C 1.627 176.226 174.600 -0.002 0.000 1.014 112 S CA 0.973 59.174 58.200 0.002 0.000 0.965 112 S CB -0.240 62.962 63.200 0.003 0.000 0.785 112 S HN 0.465 nan 8.310 nan 0.000 0.495 113 L N 0.558 121.782 121.223 0.002 0.000 2.202 113 L HA 0.143 4.525 4.340 0.070 0.000 0.205 113 L C 2.701 179.569 176.870 -0.003 0.000 1.083 113 L CA 0.743 55.580 54.840 -0.004 0.000 0.790 113 L CB -0.602 41.461 42.059 0.007 0.000 0.942 113 L HN 0.268 nan 8.230 nan 0.000 0.452 114 A N 0.540 123.362 122.820 0.004 0.000 1.940 114 A HA -0.201 4.161 4.320 0.070 0.000 0.219 114 A C 2.278 179.861 177.584 -0.001 0.000 1.176 114 A CA 1.484 53.522 52.037 0.002 0.000 0.631 114 A CB -0.463 18.537 19.000 0.001 0.000 0.814 114 A HN 0.338 nan 8.150 nan 0.000 0.446 115 R N -1.021 119.477 120.500 -0.003 0.000 2.323 115 R HA 0.215 4.596 4.340 0.070 0.000 0.198 115 R C 0.540 176.835 176.300 -0.008 0.000 0.988 115 R CA 0.438 56.535 56.100 -0.004 0.000 1.041 115 R CB -0.119 30.179 30.300 -0.004 0.000 0.926 115 R HN 0.477 nan 8.270 nan 0.000 0.476 116 L N -1.217 119.999 121.223 -0.012 0.000 2.906 116 L HA 0.331 4.713 4.340 0.070 0.000 0.255 116 L C 0.905 177.761 176.870 -0.023 0.000 1.166 116 L CA -0.006 54.822 54.840 -0.019 0.000 0.977 116 L CB 1.114 43.156 42.059 -0.028 0.000 1.313 116 L HN 0.307 nan 8.230 nan 0.000 0.549 117 G N 0.653 109.446 108.800 -0.012 0.000 2.159 117 G HA2 -0.290 3.712 3.960 0.070 0.000 0.256 117 G HA3 -0.290 3.712 3.960 0.070 0.000 0.256 117 G C -0.043 174.856 174.900 -0.002 0.000 0.977 117 G CA 0.356 45.454 45.100 -0.004 0.000 0.652 117 G HN 0.185 nan 8.290 nan 0.000 0.531 121 H N -1.715 117.365 119.070 0.017 0.000 3.037 121 H HA 0.834 5.434 4.556 0.074 0.000 0.355 121 H C -1.787 173.533 175.328 -0.012 0.000 1.263 121 H CA -0.681 55.349 56.048 -0.030 0.000 1.129 121 H CB 1.990 31.733 29.762 -0.031 0.000 1.861 121 H HN 0.034 nan 8.280 nan 0.000 0.546 122 V N 3.185 123.153 119.914 0.090 0.000 2.266 122 V HA 0.201 4.362 4.120 0.070 0.000 0.266 122 V C 0.295 176.456 176.094 0.110 0.000 1.036 122 V CA -0.015 62.296 62.300 0.019 0.000 0.828 122 V CB 0.187 32.009 31.823 -0.001 0.000 1.081 122 V HN 1.293 nan 8.190 nan 0.000 0.449 123 T N 0.940 115.597 114.554 0.171 0.000 3.479 123 T HA -0.198 4.193 4.350 0.070 0.000 0.396 123 T C 0.073 174.865 174.700 0.153 0.000 0.768 123 T CA 0.957 63.167 62.100 0.184 0.000 1.954 123 T CB -1.230 67.675 68.868 0.062 0.000 1.731 123 T HN 1.888 nan 8.240 nan 0.000 0.661 124 A N 1.658 124.584 122.820 0.178 0.000 2.667 124 A HA 0.660 5.022 4.320 0.070 0.000 0.291 124 A C 0.092 177.616 177.584 -0.100 0.000 1.123 124 A CA -0.231 51.827 52.037 0.035 0.000 0.832 124 A CB 0.346 19.347 19.000 0.001 0.000 1.396 124 A HN 1.217 nan 8.150 nan 0.000 0.401 125 H N -0.229 118.616 119.070 -0.376 0.000 2.767 125 H HA 0.462 5.064 4.556 0.077 0.000 0.260 125 H C 0.309 175.468 175.328 -0.282 0.000 1.172 125 H CA -0.408 55.359 56.048 -0.469 0.000 1.048 125 H CB 0.314 29.561 29.762 -0.858 0.000 1.697 125 H HN 0.447 nan 8.280 nan 0.000 0.606 126 R N 1.891 122.128 120.500 -0.439 0.000 2.254 126 R HA 0.263 4.645 4.340 0.070 0.000 0.318 126 R C -0.848 174.990 176.300 -0.771 0.000 1.031 126 R CA -0.741 54.842 56.100 -0.862 0.000 0.905 126 R CB 0.656 30.519 30.300 -0.728 0.000 1.050 126 R HN 0.266 nan 8.270 nan 0.000 0.456 127 I N 4.482 124.536 120.570 -0.860 0.000 2.328 127 I HA 0.207 4.419 4.170 0.070 0.000 0.287 127 I C 0.055 175.835 176.117 -0.561 0.000 1.012 127 I CA -0.616 60.233 61.300 -0.752 0.000 1.195 127 I CB 1.017 38.646 38.000 -0.619 0.000 1.350 127 I HN 0.531 nan 8.210 nan 0.000 0.464 128 D N 8.223 128.349 120.400 -0.456 0.000 2.357 128 D HA 0.205 4.886 4.640 0.070 0.000 0.242 128 D C -2.166 174.117 176.300 -0.029 0.000 1.153 128 D CA -0.867 52.995 54.000 -0.229 0.000 0.918 128 D CB 0.918 41.628 40.800 -0.150 0.000 1.181 128 D HN 0.273 nan 8.370 nan 0.000 0.435 129 P HA 0.022 nan 4.420 nan 0.000 0.264 129 P C 0.760 178.150 177.300 0.150 0.000 1.193 129 P CA 0.301 63.450 63.100 0.080 0.000 0.763 129 P CB 0.658 32.398 31.700 0.067 0.000 0.810 130 G N 2.201 111.091 108.800 0.150 0.000 2.205 130 G HA2 -0.229 3.773 3.960 0.070 0.000 0.261 130 G HA3 -0.229 3.773 3.960 0.070 0.000 0.261 130 G C 0.083 175.099 174.900 0.194 0.000 0.980 130 G CA -0.215 44.978 45.100 0.155 0.000 0.632 130 G HN 0.644 nan 8.290 nan 0.000 0.533 131 W N 1.330 122.653 121.300 0.038 0.000 2.231 131 W HA 0.505 5.204 4.660 0.065 0.000 0.341 131 W C -0.107 176.423 176.519 0.019 0.000 1.298 131 W CA 0.992 58.326 57.345 -0.018 0.000 1.266 131 W CB 0.926 30.281 29.460 -0.176 0.000 1.172 131 W HN 0.442 nan 8.180 nan 0.000 0.568 132 S N 3.866 118.905 115.700 -1.103 0.000 2.706 132 S HA 0.632 5.144 4.470 0.070 0.000 0.270 132 S C -0.518 173.537 174.600 -0.908 0.000 1.163 132 S CA 0.289 58.051 58.200 -0.730 0.000 1.042 132 S CB 0.318 63.314 63.200 -0.339 0.000 1.079 132 S HN 1.128 nan 8.310 nan 0.000 0.474 133 G N 2.114 110.598 108.800 -0.526 0.000 2.350 133 G HA2 0.244 4.246 3.960 0.070 0.000 0.304 133 G HA3 0.244 4.246 3.960 0.070 0.000 0.304 133 G C -0.775 174.249 174.900 0.207 0.000 1.421 133 G CA -0.486 44.490 45.100 -0.207 0.000 0.934 133 G HN 0.871 nan 8.290 nan 0.000 0.632 134 C N 0.050 119.441 119.300 0.152 0.000 2.676 134 C HA 0.485 4.987 4.460 0.070 0.000 0.416 134 C C 1.128 176.253 174.990 0.225 0.000 1.299 134 C CA 0.013 59.120 59.018 0.148 0.000 2.048 134 C CB -0.760 27.009 27.740 0.049 0.000 2.713 134 C HN 0.483 nan 8.230 nan 0.000 0.624 135 I N 2.843 123.465 120.570 0.087 0.000 2.331 135 I HA 0.216 4.428 4.170 0.070 0.000 0.292 135 I C 0.036 176.076 176.117 -0.128 0.000 0.998 135 I CA -0.126 61.141 61.300 -0.054 0.000 1.267 135 I CB 0.904 38.813 38.000 -0.151 0.000 1.386 135 I HN 0.318 nan 8.210 nan 0.000 0.476 136 V N 7.779 127.587 119.914 -0.177 0.000 2.488 136 V HA 0.194 4.356 4.120 0.070 0.000 0.277 136 V C 0.259 176.188 176.094 -0.275 0.000 1.046 136 V CA -0.216 61.953 62.300 -0.219 0.000 0.986 136 V CB 1.067 32.758 31.823 -0.220 0.000 0.989 136 V HN 0.436 nan 8.190 nan 0.000 0.475 137 L N 4.796 125.811 121.223 -0.348 0.000 2.309 137 L HA 0.723 5.104 4.340 0.070 0.000 0.282 137 L C 0.340 176.952 176.870 -0.430 0.000 1.036 137 L CA -0.424 54.138 54.840 -0.463 0.000 0.806 137 L CB 1.498 43.083 42.059 -0.790 0.000 1.220 137 L HN 0.668 nan 8.230 nan 0.000 0.429 138 A N 4.149 126.803 122.820 -0.277 0.000 2.322 138 A HA 0.598 4.960 4.320 0.070 0.000 0.327 138 A C -0.768 176.801 177.584 -0.025 0.000 1.394 138 A CA -0.311 51.665 52.037 -0.101 0.000 0.921 138 A CB -0.139 18.857 19.000 -0.007 0.000 1.153 138 A HN 0.574 nan 8.150 nan 0.000 0.523 139 F N 1.560 121.571 119.950 0.102 0.000 2.394 139 F HA 0.461 5.030 4.527 0.070 0.000 0.340 139 F C -0.096 175.824 175.800 0.201 0.000 1.105 139 F CA -0.319 57.749 58.000 0.114 0.000 1.124 139 F CB 1.204 40.260 39.000 0.093 0.000 1.145 139 F HN 0.626 nan 8.300 nan 0.000 0.505 140 Y N 3.621 124.071 120.300 0.250 0.000 2.421 140 Y HA 0.306 4.897 4.550 0.069 0.000 0.339 140 Y C -1.031 174.923 175.900 0.091 0.000 0.996 140 Y CA -1.238 56.948 58.100 0.143 0.000 1.046 140 Y CB 1.169 39.675 38.460 0.077 0.000 1.226 140 Y HN 0.499 nan 8.280 nan 0.000 0.445 141 N N 2.779 121.165 118.700 -0.524 0.000 2.462 141 N HA 0.116 4.898 4.740 0.070 0.000 0.242 141 N C 0.002 175.166 175.510 -0.577 0.000 1.010 141 N CA 0.314 53.134 53.050 -0.382 0.000 0.939 141 N CB 1.183 39.520 38.487 -0.250 0.000 1.127 141 N HN 0.676 nan 8.380 nan 0.000 0.509 142 S N 1.008 116.598 115.700 -0.184 0.000 2.556 142 S HA 0.264 4.776 4.470 0.070 0.000 0.216 142 S C 1.006 175.608 174.600 0.003 0.000 0.970 142 S CA -0.288 57.928 58.200 0.026 0.000 0.912 142 S CB 0.072 63.402 63.200 0.217 0.000 0.790 142 S HN 0.434 nan 8.310 nan 0.000 0.504 143 G N 1.109 109.883 108.800 -0.043 0.000 2.543 143 G HA2 0.430 4.431 3.960 0.070 0.000 0.267 143 G HA3 0.430 4.431 3.960 0.070 0.000 0.267 143 G C 0.416 175.302 174.900 -0.024 0.000 1.406 143 G CA -0.626 44.459 45.100 -0.024 0.000 1.048 143 G HN 0.160 nan 8.290 nan 0.000 0.548 144 K N -1.286 119.104 120.400 -0.016 0.000 2.360 144 K HA 0.304 4.666 4.320 0.070 0.000 0.196 144 K C -0.124 176.473 176.600 -0.006 0.000 1.049 144 K CA 0.049 56.331 56.287 -0.008 0.000 1.049 144 K CB 0.385 32.883 32.500 -0.003 0.000 0.881 144 K HN 0.149 nan 8.250 nan 0.000 0.542 145 L N 1.502 122.717 121.223 -0.014 0.000 2.362 145 L HA 0.371 4.753 4.340 0.070 0.000 0.271 145 L C -2.527 174.328 176.870 -0.024 0.000 1.002 145 L CA -2.148 52.687 54.840 -0.009 0.000 0.818 145 L CB 1.897 43.948 42.059 -0.013 0.000 1.298 145 L HN -0.176 nan 8.230 nan 0.000 0.420 146 P HA 0.167 nan 4.420 nan 0.000 0.268 146 P C -1.248 175.998 177.300 -0.090 0.000 1.208 146 P CA 0.075 63.118 63.100 -0.094 0.000 0.777 146 P CB 0.406 32.035 31.700 -0.118 0.000 0.875 147 L N 1.346 122.493 121.223 -0.128 0.000 2.376 147 L HA 0.591 4.973 4.340 0.070 0.000 0.275 147 L C 0.112 176.904 176.870 -0.129 0.000 0.987 147 L CA -1.117 53.660 54.840 -0.105 0.000 0.828 147 L CB 1.921 43.906 42.059 -0.125 0.000 1.249 147 L HN 0.308 nan 8.230 nan 0.000 0.409 148 A N 5.404 128.157 122.820 -0.113 0.000 2.354 148 A HA 0.639 5.001 4.320 0.070 0.000 0.281 148 A C -0.376 177.082 177.584 -0.209 0.000 1.174 148 A CA -0.224 51.658 52.037 -0.257 0.000 0.828 148 A CB 0.074 18.940 19.000 -0.223 0.000 1.099 148 A HN 0.666 nan 8.150 nan 0.000 0.516 149 L N 3.521 124.611 121.223 -0.221 0.000 2.296 149 L HA 0.546 4.928 4.340 0.070 0.000 0.286 149 L C 0.259 177.093 176.870 -0.060 0.000 1.023 149 L CA -0.315 54.459 54.840 -0.111 0.000 0.812 149 L CB 1.286 43.304 42.059 -0.069 0.000 1.223 149 L HN 0.750 nan 8.230 nan 0.000 0.421 150 R N 3.093 123.591 120.500 -0.003 0.000 2.534 150 R HA 0.469 4.851 4.340 0.070 0.000 0.301 150 R C -2.505 173.850 176.300 0.092 0.000 0.961 150 R CA -1.921 54.197 56.100 0.031 0.000 0.871 150 R CB 1.742 32.038 30.300 -0.008 0.000 1.170 150 R HN 0.314 nan 8.270 nan 0.000 0.446 151 P HA 0.025 nan 4.420 nan 0.000 0.263 151 P C 0.103 177.444 177.300 0.069 0.000 1.175 151 P CA 0.948 64.117 63.100 0.116 0.000 0.761 151 P CB 0.597 32.365 31.700 0.113 0.000 0.794 155 I N 0.780 121.393 120.570 0.071 0.000 4.471 155 I HA 0.614 4.826 4.170 0.070 0.000 0.326 155 I C 0.755 176.936 176.117 0.107 0.000 1.300 155 I CA 0.668 62.035 61.300 0.111 0.000 1.237 155 I CB 1.292 39.396 38.000 0.173 0.000 1.195 155 I HN 0.613 nan 8.210 nan 0.000 0.427 156 G N 0.028 108.870 108.800 0.071 0.000 2.570 156 G HA2 0.744 4.746 3.960 0.070 0.000 0.310 156 G HA3 0.744 4.746 3.960 0.070 0.000 0.310 156 G C -1.896 173.025 174.900 0.035 0.000 1.266 156 G CA -0.046 45.090 45.100 0.060 0.000 0.825 156 G HN 0.357 nan 8.290 nan 0.000 0.483 157 A N -0.936 121.896 122.820 0.020 0.000 2.572 157 A HA 0.809 5.171 4.320 0.070 0.000 0.295 157 A C -1.429 176.121 177.584 -0.058 0.000 1.072 157 A CA -0.494 51.540 52.037 -0.005 0.000 0.691 157 A CB 1.360 20.362 19.000 0.003 0.000 1.291 157 A HN 0.881 nan 8.150 nan 0.000 0.404 158 L N 1.695 122.847 121.223 -0.119 0.000 2.346 158 L HA 0.713 5.094 4.340 0.070 0.000 0.274 158 L C 0.369 176.963 176.870 -0.460 0.000 1.007 158 L CA -0.561 54.079 54.840 -0.333 0.000 0.818 158 L CB 2.235 44.039 42.059 -0.425 0.000 1.284 158 L HN 0.884 nan 8.230 nan 0.000 0.424 159 S N 0.998 116.363 115.700 -0.558 0.000 2.600 159 S HA 0.820 5.332 4.470 0.070 0.000 0.300 159 S C -0.989 173.209 174.600 -0.670 0.000 1.087 159 S CA -0.712 57.224 58.200 -0.439 0.000 0.965 159 S CB 1.796 64.921 63.200 -0.126 0.000 1.089 159 S HN 0.289 nan 8.310 nan 0.000 0.496 160 F N 0.097 120.027 119.950 -0.033 0.000 2.556 160 F HA 0.606 5.159 4.527 0.044 0.000 0.314 160 F C 0.104 175.843 175.800 -0.102 0.000 1.106 160 F CA -0.559 57.379 58.000 -0.103 0.000 0.911 160 F CB 2.206 41.071 39.000 -0.224 0.000 1.190 160 F HN 0.744 nan 8.300 nan 0.000 0.448 161 E N 4.143 124.407 120.200 0.107 0.000 2.255 161 E HA 0.417 4.809 4.350 0.070 0.000 0.256 161 E C -2.762 173.860 176.600 0.036 0.000 0.887 161 E CA -2.539 53.910 56.400 0.082 0.000 0.782 161 E CB 1.891 31.721 29.700 0.216 0.000 1.214 161 E HN 0.160 nan 8.360 nan 0.000 0.417 162 P HA -0.010 nan 4.420 nan 0.000 0.266 162 P C -0.589 176.764 177.300 0.088 0.000 1.195 162 P CA 0.297 63.434 63.100 0.061 0.000 0.768 162 P CB 0.532 32.292 31.700 0.099 0.000 0.838 163 L N 1.428 122.713 121.223 0.104 0.000 2.454 163 L HA 0.205 4.586 4.340 0.070 0.000 0.256 163 L C 1.880 178.801 176.870 0.085 0.000 1.136 163 L CA -0.218 54.676 54.840 0.090 0.000 0.804 163 L CB 0.623 42.732 42.059 0.083 0.000 1.181 163 L HN 0.411 nan 8.230 nan 0.000 0.469 164 S N -0.747 114.995 115.700 0.070 0.000 2.423 164 S HA 0.056 4.567 4.470 0.070 0.000 0.231 164 S C 0.657 175.291 174.600 0.057 0.000 1.014 164 S CA 0.492 58.728 58.200 0.059 0.000 0.965 164 S CB -0.187 63.042 63.200 0.049 0.000 0.785 164 S HN 0.866 nan 8.310 nan 0.000 0.495 165 G N 0.607 109.442 108.800 0.059 0.000 2.682 165 G HA2 0.580 4.582 3.960 0.070 0.000 0.303 165 G HA3 0.580 4.582 3.960 0.070 0.000 0.303 165 G C -3.519 171.417 174.900 0.060 0.000 1.341 165 G CA -1.326 43.808 45.100 0.055 0.000 0.784 165 G HN 0.094 nan 8.290 nan 0.000 0.497 166 P HA 0.448 nan 4.420 nan 0.000 0.276 166 P C -0.008 177.321 177.300 0.048 0.000 1.230 166 P CA -0.019 63.113 63.100 0.053 0.000 0.776 166 P CB 1.168 32.892 31.700 0.039 0.000 0.888 167 A N 3.433 126.285 122.820 0.054 0.000 2.488 167 A HA 0.117 4.479 4.320 0.070 0.000 0.249 167 A C 1.474 179.082 177.584 0.041 0.000 1.083 167 A CA -0.208 51.859 52.037 0.050 0.000 0.768 167 A CB -0.256 18.779 19.000 0.058 0.000 1.017 167 A HN 0.416 nan 8.150 nan 0.000 0.496 168 V N 2.985 122.919 119.914 0.034 0.000 2.667 168 V HA -0.055 4.106 4.120 0.070 0.000 0.252 168 V C 1.427 177.535 176.094 0.023 0.000 1.065 168 V CA 1.639 63.954 62.300 0.025 0.000 1.083 168 V CB -0.700 31.135 31.823 0.021 0.000 0.692 168 V HN 0.780 nan 8.190 nan 0.000 0.468 169 R N 0.695 121.213 120.500 0.030 0.000 2.724 169 R HA 0.294 4.676 4.340 0.070 0.000 0.284 169 R C -2.501 173.830 176.300 0.052 0.000 1.481 169 R CA -1.332 54.785 56.100 0.029 0.000 1.652 169 R CB 0.894 31.207 30.300 0.023 0.000 1.175 169 R HN 0.368 nan 8.270 nan 0.000 0.613 170 P HA -0.052 nan 4.420 nan 0.000 0.275 170 P C 0.156 177.537 177.300 0.135 0.000 1.266 170 P CA -0.333 62.831 63.100 0.106 0.000 0.793 170 P CB 0.787 32.541 31.700 0.090 0.000 1.074 171 Y N 1.340 121.677 120.300 0.061 0.000 2.242 171 Y HA -0.212 4.380 4.550 0.070 0.000 0.291 171 Y C 2.209 178.134 175.900 0.041 0.000 1.137 171 Y CA 2.252 60.402 58.100 0.083 0.000 1.181 171 Y CB -0.521 38.046 38.460 0.178 0.000 0.989 171 Y HN 0.370 nan 8.280 nan 0.000 0.527 172 N N 0.038 118.805 118.700 0.111 0.000 2.453 172 N HA -0.148 4.634 4.740 0.070 0.000 0.183 172 N C 1.455 176.934 175.510 -0.052 0.000 1.041 172 N CA 1.217 54.268 53.050 0.002 0.000 0.900 172 N CB -0.391 38.100 38.487 0.007 0.000 0.961 172 N HN 0.384 nan 8.380 nan 0.000 0.443 173 R N -0.572 119.900 120.500 -0.047 0.000 2.373 173 R HA 0.228 4.610 4.340 0.070 0.000 0.221 173 R C 0.226 176.482 176.300 -0.074 0.000 0.893 173 R CA -0.411 55.659 56.100 -0.051 0.000 1.049 173 R CB 0.717 31.004 30.300 -0.021 0.000 1.119 173 R HN 0.059 nan 8.270 nan 0.000 0.535 174 R N 1.944 122.376 120.500 -0.112 0.000 2.316 174 R HA -0.042 4.340 4.340 0.070 0.000 0.314 174 R C 1.159 177.368 176.300 -0.152 0.000 1.069 174 R CA 0.159 56.186 56.100 -0.122 0.000 0.959 174 R CB 0.728 30.948 30.300 -0.134 0.000 0.987 174 R HN 0.233 nan 8.270 nan 0.000 0.446 175 E N 3.096 123.235 120.200 -0.103 0.000 2.118 175 E HA -0.226 4.165 4.350 0.070 0.000 0.195 175 E C 0.163 176.698 176.600 -0.108 0.000 0.992 175 E CA 1.778 58.122 56.400 -0.094 0.000 0.804 175 E CB 0.121 29.783 29.700 -0.063 0.000 0.741 175 E HN 0.732 nan 8.360 nan 0.000 0.458 176 D N 0.522 120.858 120.400 -0.107 0.000 2.388 176 D HA 0.181 4.862 4.640 0.070 0.000 0.221 176 D C -0.061 176.156 176.300 -0.138 0.000 1.133 176 D CA -0.008 53.931 54.000 -0.102 0.000 0.831 176 D CB 0.162 40.924 40.800 -0.063 0.000 0.962 176 D HN 0.287 nan 8.370 nan 0.000 0.502 177 A N 0.653 123.335 122.820 -0.231 0.000 2.477 177 A HA 0.195 4.557 4.320 0.070 0.000 0.246 177 A C 1.108 178.542 177.584 -0.249 0.000 1.078 177 A CA -0.223 51.600 52.037 -0.356 0.000 0.770 177 A CB 0.564 18.999 19.000 -0.942 0.000 1.011 177 A HN 0.114 nan 8.150 nan 0.000 0.494 178 K N 0.605 120.890 120.400 -0.192 0.000 2.242 178 K HA 0.094 4.456 4.320 0.070 0.000 0.200 178 K C -0.335 176.010 176.600 -0.424 0.000 1.050 178 K CA 1.102 57.121 56.287 -0.447 0.000 0.981 178 K CB 0.167 32.138 32.500 -0.883 0.000 0.795 178 K HN 0.806 nan 8.250 nan 0.000 0.477 179 Y N 0.614 121.110 120.300 0.326 0.000 2.716 179 Y HA 0.278 4.869 4.550 0.068 0.000 0.260 179 Y C -0.250 175.833 175.900 0.305 0.000 1.141 179 Y CA -0.857 57.465 58.100 0.368 0.000 1.168 179 Y CB 0.498 39.248 38.460 0.483 0.000 1.189 179 Y HN -0.252 nan 8.280 nan 0.000 0.549 180 R N 0.840 121.475 120.500 0.225 0.000 2.641 180 R HA 0.070 4.451 4.340 0.070 0.000 0.269 180 R C 0.761 177.026 176.300 -0.058 0.000 1.074 180 R CA 0.202 56.289 56.100 -0.021 0.000 1.133 180 R CB 0.121 30.383 30.300 -0.064 0.000 1.029 180 R HN 0.428 nan 8.270 nan 0.000 0.488 181 N N 0.187 118.803 118.700 -0.140 0.000 2.936 181 N HA -0.244 4.538 4.740 0.070 0.000 0.236 181 N C -0.373 175.116 175.510 -0.035 0.000 0.930 181 N CA 1.066 54.066 53.050 -0.083 0.000 0.966 181 N CB -0.361 38.098 38.487 -0.047 0.000 1.090 181 N HN 0.705 nan 8.380 nan 0.000 0.592 182 Q N 1.338 121.141 119.800 0.005 0.000 2.271 182 Q HA 0.043 4.424 4.340 0.070 0.000 0.273 182 Q C 0.685 176.713 176.000 0.046 0.000 1.051 182 Q CA 0.600 56.457 55.803 0.090 0.000 0.901 182 Q CB 0.777 29.660 28.738 0.243 0.000 1.174 182 Q HN 0.359 nan 8.270 nan 0.000 0.385 183 Q N 2.552 122.369 119.800 0.029 0.000 2.245 183 Q HA 0.233 4.615 4.340 0.070 0.000 0.250 183 Q C 0.027 176.023 176.000 -0.006 0.000 0.830 183 Q CA 0.418 56.225 55.803 0.007 0.000 0.950 183 Q CB 1.071 29.805 28.738 -0.006 0.000 1.124 183 Q HN 0.857 nan 8.270 nan 0.000 0.502 184 G N -0.170 108.625 108.800 -0.008 0.000 3.217 184 G HA2 0.551 4.553 3.960 0.070 0.000 0.213 184 G HA3 0.551 4.553 3.960 0.070 0.000 0.213 184 G C -1.059 173.805 174.900 -0.060 0.000 1.294 184 G CA -0.183 44.893 45.100 -0.039 0.000 0.987 184 G HN 0.108 nan 8.290 nan 0.000 0.584 185 A N 0.293 123.058 122.820 -0.092 0.000 3.026 185 A HA 0.511 4.873 4.320 0.070 0.000 0.272 185 A C 0.205 177.753 177.584 -0.061 0.000 1.782 185 A CA -0.206 51.762 52.037 -0.115 0.000 1.451 185 A CB -0.890 18.017 19.000 -0.155 0.000 1.081 185 A HN 0.505 nan 8.150 nan 0.000 0.611 186 V N 1.921 121.819 119.914 -0.027 0.000 2.572 186 V HA 0.331 4.493 4.120 0.070 0.000 0.291 186 V C 1.136 177.250 176.094 0.033 0.000 1.039 186 V CA 0.237 62.557 62.300 0.033 0.000 1.055 186 V CB 0.663 32.556 31.823 0.116 0.000 0.969 186 V HN 0.875 nan 8.190 nan 0.000 0.482 187 A N 4.235 127.087 122.820 0.053 0.000 2.296 187 A HA 0.482 4.844 4.320 0.070 0.000 0.264 187 A C 0.737 178.412 177.584 0.151 0.000 1.097 187 A CA -0.027 52.044 52.037 0.057 0.000 0.811 187 A CB 0.342 19.357 19.000 0.025 0.000 1.072 187 A HN 0.900 nan 8.150 nan 0.000 0.495 188 S N -0.906 114.887 115.700 0.154 0.000 2.552 188 S HA 0.100 4.612 4.470 0.070 0.000 0.289 188 S C 0.659 175.382 174.600 0.205 0.000 1.304 188 S CA 0.082 58.411 58.200 0.215 0.000 1.063 188 S CB -0.082 63.221 63.200 0.172 0.000 0.848 188 S HN 0.534 nan 8.310 nan 0.000 0.499 189 R N 3.644 124.293 120.500 0.249 0.000 2.791 189 R HA 0.267 4.649 4.340 0.070 0.000 0.357 189 R C 1.082 177.407 176.300 0.042 0.000 1.173 189 R CA -0.272 55.871 56.100 0.070 0.000 1.060 189 R CB -0.114 30.125 30.300 -0.100 0.000 1.406 189 R HN 0.652 nan 8.270 nan 0.000 0.580 190 I N 2.402 123.026 120.570 0.090 0.000 2.399 190 I HA -0.312 3.900 4.170 0.070 0.000 0.254 190 I C 1.819 177.953 176.117 0.028 0.000 1.146 190 I CA 1.683 63.022 61.300 0.065 0.000 1.412 190 I CB -0.054 37.991 38.000 0.074 0.000 1.076 190 I HN 0.327 nan 8.210 nan 0.000 0.432 191 D N 0.250 120.661 120.400 0.018 0.000 2.311 191 D HA -0.255 4.427 4.640 0.070 0.000 0.212 191 D C 1.453 177.747 176.300 -0.011 0.000 0.972 191 D CA 1.070 55.070 54.000 0.001 0.000 0.887 191 D CB -0.473 40.325 40.800 -0.003 0.000 0.915 191 D HN 0.421 nan 8.370 nan 0.000 0.497 192 K N 0.322 120.708 120.400 -0.024 0.000 2.400 192 K HA 0.022 4.384 4.320 0.070 0.000 0.194 192 K C 0.260 176.842 176.600 -0.030 0.000 1.033 192 K CA -0.149 56.114 56.287 -0.040 0.000 1.021 192 K CB 0.199 32.652 32.500 -0.078 0.000 0.808 192 K HN 0.145 nan 8.250 nan 0.000 0.505 193 D N 0.000 120.392 120.400 -0.013 0.000 6.856 193 D HA 0.000 4.682 4.640 0.070 0.000 0.175 193 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 193 D CB 0.000 40.807 40.800 0.012 0.000 0.688 193 D HN 0.000 nan 8.370 nan 0.000 0.683