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 3hux_1_F DATA FIRST_RESID 1 DATA SEQUENCE MKEVAVYQIP VLSPSGRREL AADLPAEINP HLLWEVVRWQ LAKRRRGTAS DATA SEQUENCE TKTRGEVAYS GRKIWPQKHT GRARHGDIGA PIFVGGGVVF GPKPRDYSYT DATA SEQUENCE LPKKVRKKGL AMAVADRARE GKLLLVEAFA GVNGKTKEFL AWAKEAGLDG DATA SEQUENCE SESVLLVTGN ELVRRAARNL PWVVTLAPEG LNVYDIVRTE RLVMDLDAWE DATA SEQUENCE VFQNRIGG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.327 176.300 0.044 0.000 1.140 1 M CA 0.000 55.324 55.300 0.040 0.000 0.988 1 M CB 0.000 32.627 32.600 0.045 0.000 1.302 2 K N 1.139 121.562 120.400 0.039 0.000 2.149 2 K HA -0.140 4.179 4.320 -0.000 0.000 0.244 2 K C 0.359 176.988 176.600 0.048 0.000 1.369 2 K CA 1.093 57.403 56.287 0.038 0.000 1.368 2 K CB -0.327 32.192 32.500 0.032 0.000 0.757 2 K HN 0.545 nan 8.250 nan 0.000 0.494 3 E N 2.813 123.044 120.200 0.052 0.000 4.034 3 E HA -0.061 4.289 4.350 -0.000 0.000 0.567 3 E C 0.770 177.401 176.600 0.051 0.000 0.339 3 E CA 0.310 56.750 56.400 0.067 0.000 3.626 3 E CB -1.058 28.687 29.700 0.075 0.000 2.218 3 E HN 0.849 nan 8.360 nan 0.000 0.331 4 V N -1.944 117.995 119.914 0.041 0.000 5.702 4 V HA -0.078 4.041 4.120 -0.000 0.000 0.268 4 V C -0.033 176.060 176.094 -0.002 0.000 0.689 4 V CA 0.156 62.463 62.300 0.012 0.000 0.965 4 V CB -2.620 29.206 31.823 0.004 0.000 1.107 4 V HN 0.816 nan 8.190 nan 0.000 0.434 5 A N 4.851 127.651 122.820 -0.034 0.000 2.327 5 A HA 0.786 5.106 4.320 -0.000 0.000 0.283 5 A C 0.306 177.836 177.584 -0.090 0.000 1.127 5 A CA -0.107 51.886 52.037 -0.073 0.000 0.810 5 A CB 1.469 20.370 19.000 -0.164 0.000 1.066 5 A HN 1.997 nan 8.150 nan 0.000 0.492 6 V N 3.820 123.700 119.914 -0.056 0.000 2.421 6 V HA 0.002 4.121 4.120 -0.000 0.000 0.271 6 V C 0.376 176.464 176.094 -0.010 0.000 1.031 6 V CA 0.031 62.317 62.300 -0.022 0.000 1.032 6 V CB -1.123 30.692 31.823 -0.013 0.000 1.009 6 V HN 0.774 nan 8.190 nan 0.000 0.477 7 Y N 4.362 124.587 120.300 -0.123 0.000 2.223 7 Y HA 0.383 4.933 4.550 -0.000 0.000 0.352 7 Y C 0.458 176.310 175.900 -0.081 0.000 1.293 7 Y CA -0.122 57.907 58.100 -0.118 0.000 1.601 7 Y CB 0.676 39.081 38.460 -0.092 0.000 1.407 7 Y HN 0.648 nan 8.280 nan 0.000 0.639 8 Q N 2.415 121.937 119.800 -0.464 0.000 2.567 8 Q HA 0.319 4.659 4.340 -0.000 0.000 0.233 8 Q C -0.938 174.869 176.000 -0.322 0.000 0.833 8 Q CA -0.238 55.392 55.803 -0.287 0.000 0.844 8 Q CB -0.088 28.540 28.738 -0.183 0.000 1.423 8 Q HN 0.683 nan 8.270 nan 0.000 0.442 9 I N 6.066 126.528 120.570 -0.180 0.000 2.840 9 I HA -0.309 3.861 4.170 -0.000 0.000 0.126 9 I C -1.132 174.891 176.117 -0.157 0.000 0.895 9 I CA 0.309 61.541 61.300 -0.114 0.000 2.782 9 I CB -0.263 37.696 38.000 -0.067 0.000 0.661 9 I HN 0.625 nan 8.210 nan 0.000 0.351 10 P HA -0.171 nan 4.420 nan 0.000 0.217 10 P C 0.976 178.232 177.300 -0.074 0.000 1.151 10 P CA 1.666 64.644 63.100 -0.204 0.000 0.849 10 P CB 0.586 32.214 31.700 -0.120 0.000 0.787 11 V N -2.357 117.542 119.914 -0.026 0.000 6.636 11 V HA 0.085 4.205 4.120 -0.000 0.000 0.282 11 V C 1.427 177.527 176.094 0.009 0.000 1.603 11 V CA -0.551 61.749 62.300 0.001 0.000 0.776 11 V CB -0.338 31.494 31.823 0.015 0.000 1.737 11 V HN -0.255 nan 8.190 nan 0.000 0.377 12 L N 2.280 123.513 121.223 0.017 0.000 2.693 12 L HA 0.226 4.566 4.340 -0.000 0.000 0.242 12 L C 0.249 177.130 176.870 0.017 0.000 1.157 12 L CA 0.494 55.343 54.840 0.015 0.000 0.929 12 L CB -0.269 41.800 42.059 0.016 0.000 1.103 12 L HN 0.584 nan 8.230 nan 0.000 0.430 13 S N -2.486 113.229 115.700 0.024 0.000 2.519 13 S HA 0.553 5.023 4.470 -0.000 0.000 0.309 13 S C -2.420 172.200 174.600 0.034 0.000 1.100 13 S CA -1.509 56.714 58.200 0.038 0.000 1.059 13 S CB 2.300 65.540 63.200 0.067 0.000 1.008 13 S HN -0.192 nan 8.310 nan 0.000 0.478 14 P HA -0.005 nan 4.420 nan 0.000 0.296 14 P C -0.102 177.223 177.300 0.041 0.000 1.407 14 P CA 0.185 63.293 63.100 0.013 0.000 0.793 14 P CB 0.056 31.762 31.700 0.009 0.000 1.675 15 S N -1.162 114.569 115.700 0.051 0.000 2.410 15 S HA 0.599 5.069 4.470 -0.000 0.000 0.304 15 S C 0.581 175.293 174.600 0.186 0.000 1.095 15 S CA -0.407 57.856 58.200 0.105 0.000 1.089 15 S CB 0.609 63.832 63.200 0.039 0.000 0.968 15 S HN 0.460 nan 8.310 nan 0.000 0.480 16 G N 2.311 111.378 108.800 0.446 0.000 3.152 16 G HA2 0.571 4.531 3.960 -0.000 0.000 0.157 16 G HA3 0.571 4.531 3.960 -0.000 0.000 0.157 16 G C -0.042 174.872 174.900 0.023 0.000 1.786 16 G CA -0.686 44.474 45.100 0.100 0.000 1.055 16 G HN 0.808 nan 8.290 nan 0.000 0.528 17 R N -2.568 117.817 120.500 -0.193 0.000 2.741 17 R HA 0.579 4.919 4.340 -0.000 0.000 0.276 17 R C -1.460 174.735 176.300 -0.175 0.000 1.028 17 R CA -0.736 55.304 56.100 -0.098 0.000 0.865 17 R CB 1.911 32.166 30.300 -0.075 0.000 1.268 17 R HN 0.626 nan 8.270 nan 0.000 0.475 18 R N 0.129 120.560 120.500 -0.116 0.000 2.789 18 R HA 0.278 4.618 4.340 -0.000 0.000 0.279 18 R C -1.520 174.732 176.300 -0.081 0.000 1.010 18 R CA -0.213 55.816 56.100 -0.119 0.000 0.855 18 R CB 0.810 30.988 30.300 -0.204 0.000 1.312 18 R HN 0.775 nan 8.270 nan 0.000 0.479 19 E N 0.208 120.421 120.200 0.021 0.000 1.228 19 E HA 0.481 4.831 4.350 -0.000 0.000 0.132 19 E C -1.318 175.470 176.600 0.312 0.000 2.147 19 E CA -0.260 56.214 56.400 0.123 0.000 1.269 19 E CB 0.380 30.127 29.700 0.077 0.000 1.404 19 E HN 0.362 nan 8.360 nan 0.000 0.777 20 L N -1.670 119.676 121.223 0.205 0.000 3.067 20 L HA 0.483 4.823 4.340 -0.000 0.000 0.276 20 L C -0.116 176.818 176.870 0.107 0.000 0.876 20 L CA 0.374 55.312 54.840 0.163 0.000 1.091 20 L CB -0.376 41.796 42.059 0.188 0.000 1.697 20 L HN 0.938 nan 8.230 nan 0.000 0.377 21 A N 0.350 123.209 122.820 0.065 0.000 3.656 21 A HA 0.644 4.964 4.320 -0.000 0.000 0.151 21 A C 1.553 179.174 177.584 0.063 0.000 1.657 21 A CA 1.049 53.115 52.037 0.050 0.000 1.148 21 A CB -1.270 17.742 19.000 0.021 0.000 1.569 21 A HN 1.557 nan 8.150 nan 0.000 0.709 22 A N 0.082 122.931 122.820 0.048 0.000 2.285 22 A HA -0.131 4.189 4.320 -0.000 0.000 0.214 22 A C 1.390 179.027 177.584 0.088 0.000 1.188 22 A CA 1.831 53.903 52.037 0.059 0.000 0.707 22 A CB -0.939 18.088 19.000 0.045 0.000 0.771 22 A HN 0.749 nan 8.150 nan 0.000 0.488 23 D N -1.832 118.628 120.400 0.101 0.000 2.354 23 D HA 0.056 4.696 4.640 -0.000 0.000 0.209 23 D C 0.150 176.579 176.300 0.216 0.000 1.015 23 D CA 0.036 54.138 54.000 0.170 0.000 0.867 23 D CB 0.075 40.945 40.800 0.116 0.000 0.933 23 D HN 0.224 nan 8.370 nan 0.000 0.520 24 L N 1.537 122.859 121.223 0.164 0.000 2.325 24 L HA 0.324 4.664 4.340 -0.000 0.000 0.281 24 L C -2.361 174.574 176.870 0.108 0.000 1.004 24 L CA -1.711 53.221 54.840 0.153 0.000 0.823 24 L CB 1.488 43.633 42.059 0.142 0.000 1.236 24 L HN -0.297 nan 8.230 nan 0.000 0.415 25 P HA -0.238 nan 4.420 nan 0.000 0.016 25 P C 0.196 177.536 177.300 0.067 0.000 0.541 25 P CA 1.222 64.367 63.100 0.076 0.000 1.033 25 P CB -0.187 31.550 31.700 0.062 0.000 1.901 26 A N 1.000 123.864 122.820 0.072 0.000 3.951 26 A HA 0.265 4.585 4.320 -0.000 0.000 0.167 26 A C 0.411 178.027 177.584 0.053 0.000 1.664 26 A CA 0.453 52.526 52.037 0.061 0.000 1.093 26 A CB 0.430 19.470 19.000 0.067 0.000 1.149 26 A HN 0.221 nan 8.150 nan 0.000 0.424 27 E N -0.017 120.215 120.200 0.054 0.000 2.316 27 E HA 0.397 4.747 4.350 -0.000 0.000 0.254 27 E C -1.575 175.059 176.600 0.057 0.000 0.902 27 E CA -0.464 55.965 56.400 0.049 0.000 0.801 27 E CB 1.319 31.043 29.700 0.041 0.000 1.270 27 E HN 0.502 nan 8.360 nan 0.000 0.414 28 I N 0.634 121.240 120.570 0.059 0.000 2.662 28 I HA 0.407 4.577 4.170 -0.000 0.000 0.291 28 I C 0.049 176.208 176.117 0.070 0.000 1.046 28 I CA -0.522 60.819 61.300 0.068 0.000 1.361 28 I CB 0.510 38.552 38.000 0.070 0.000 1.429 28 I HN 0.230 nan 8.210 nan 0.000 0.558 29 N N 3.860 122.611 118.700 0.085 0.000 2.707 29 N HA 0.457 5.197 4.740 -0.000 0.000 0.249 29 N C -2.258 173.329 175.510 0.128 0.000 1.299 29 N CA -1.726 51.383 53.050 0.099 0.000 0.769 29 N CB 1.137 39.685 38.487 0.101 0.000 1.236 29 N HN 0.283 nan 8.380 nan 0.000 0.524 30 P HA -0.253 nan 4.420 nan 0.000 0.217 30 P C 0.946 178.358 177.300 0.186 0.000 1.162 30 P CA 1.452 64.633 63.100 0.134 0.000 0.901 30 P CB 0.027 31.785 31.700 0.096 0.000 0.793 31 H N -1.037 118.094 119.070 0.103 0.000 2.437 31 H HA -0.177 4.379 4.556 -0.000 0.000 0.296 31 H C 1.841 177.339 175.328 0.283 0.000 1.121 31 H CA 1.580 57.721 56.048 0.155 0.000 1.255 31 H CB -0.848 28.958 29.762 0.073 0.000 1.366 31 H HN 0.039 nan 8.280 nan 0.000 0.512 32 L N -1.135 120.222 121.223 0.222 0.000 2.131 32 L HA -0.078 4.262 4.340 -0.000 0.000 0.206 32 L C 1.807 178.757 176.870 0.132 0.000 1.087 32 L CA 0.553 55.489 54.840 0.161 0.000 0.767 32 L CB -0.138 42.009 42.059 0.147 0.000 0.917 32 L HN 0.252 nan 8.230 nan 0.000 0.441 33 L N -0.888 120.428 121.223 0.156 0.000 2.012 33 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 33 L C 2.082 179.066 176.870 0.190 0.000 1.073 33 L CA 1.975 56.908 54.840 0.155 0.000 0.748 33 L CB -1.237 40.914 42.059 0.154 0.000 0.891 33 L HN 0.492 nan 8.230 nan 0.000 0.431 34 W N 0.983 122.278 121.300 -0.009 0.000 2.289 34 W HA -0.238 4.422 4.660 -0.000 0.000 0.328 34 W C 2.496 179.000 176.519 -0.025 0.000 1.241 34 W CA 2.008 59.337 57.345 -0.026 0.000 1.221 34 W CB -0.412 28.986 29.460 -0.104 0.000 1.175 34 W HN 0.161 nan 8.180 nan 0.000 0.457 35 E N -0.155 120.055 120.200 0.017 0.000 2.301 35 E HA -0.322 4.028 4.350 -0.000 0.000 0.224 35 E C 1.941 178.476 176.600 -0.108 0.000 1.092 35 E CA 2.664 58.957 56.400 -0.179 0.000 0.913 35 E CB -1.094 28.602 29.700 -0.008 0.000 0.776 35 E HN 0.370 nan 8.360 nan 0.000 0.465 36 V N 0.454 120.369 119.914 0.003 0.000 2.273 36 V HA -0.186 3.934 4.120 -0.000 0.000 0.242 36 V C 2.577 178.766 176.094 0.157 0.000 1.035 36 V CA 1.370 63.753 62.300 0.139 0.000 1.013 36 V CB -0.636 31.271 31.823 0.140 0.000 0.652 36 V HN 0.054 nan 8.190 nan 0.000 0.452 37 V N 0.696 120.640 119.914 0.049 0.000 2.282 37 V HA -0.349 3.771 4.120 -0.000 0.000 0.249 37 V C 2.668 178.656 176.094 -0.177 0.000 1.057 37 V CA 2.708 65.000 62.300 -0.012 0.000 1.032 37 V CB -0.875 30.994 31.823 0.077 0.000 0.645 37 V HN 0.574 nan 8.190 nan 0.000 0.447 38 R N -1.182 119.109 120.500 -0.348 0.000 2.103 38 R HA -0.274 4.066 4.340 -0.000 0.000 0.242 38 R C 2.173 178.379 176.300 -0.155 0.000 1.142 38 R CA 2.548 58.410 56.100 -0.395 0.000 0.960 38 R CB -0.511 29.308 30.300 -0.802 0.000 0.858 38 R HN 0.663 nan 8.270 nan 0.000 0.439 39 W N 1.697 122.843 121.300 -0.256 0.000 2.380 39 W HA -0.156 4.504 4.660 -0.000 0.000 0.317 39 W C 2.096 178.419 176.519 -0.327 0.000 1.196 39 W CA 1.796 58.949 57.345 -0.320 0.000 1.307 39 W CB -0.456 28.800 29.460 -0.339 0.000 1.157 39 W HN 0.140 nan 8.180 nan 0.000 0.483 40 Q N 0.271 119.731 119.800 -0.567 0.000 2.096 40 Q HA -0.267 4.073 4.340 -0.000 0.000 0.208 40 Q C 2.283 177.865 176.000 -0.697 0.000 0.993 40 Q CA 2.388 57.652 55.803 -0.898 0.000 0.862 40 Q CB -0.935 27.537 28.738 -0.445 0.000 0.915 40 Q HN 0.426 nan 8.270 nan 0.000 0.416 41 L N -0.181 120.726 121.223 -0.527 0.000 2.265 41 L HA -0.136 4.204 4.340 -0.000 0.000 0.215 41 L C 2.319 178.982 176.870 -0.345 0.000 1.117 41 L CA 0.713 55.283 54.840 -0.450 0.000 0.782 41 L CB -0.462 41.347 42.059 -0.417 0.000 0.914 41 L HN 0.208 nan 8.230 nan 0.000 0.441 42 A N 1.089 123.706 122.820 -0.337 0.000 1.911 42 A HA -0.117 4.203 4.320 -0.000 0.000 0.212 42 A C 2.300 179.743 177.584 -0.235 0.000 1.189 42 A CA 0.894 52.811 52.037 -0.201 0.000 0.639 42 A CB -0.203 18.782 19.000 -0.025 0.000 0.839 42 A HN 0.437 nan 8.150 nan 0.000 0.449 43 K N 0.721 120.833 120.400 -0.481 0.000 2.281 43 K HA -0.179 4.141 4.320 -0.000 0.000 0.203 43 K C 1.678 178.102 176.600 -0.293 0.000 1.046 43 K CA 1.598 57.626 56.287 -0.433 0.000 0.938 43 K CB -0.284 31.774 32.500 -0.737 0.000 0.737 43 K HN 0.550 nan 8.250 nan 0.000 0.458 44 R N 0.926 121.242 120.500 -0.308 0.000 2.334 44 R HA 0.174 4.514 4.340 -0.000 0.000 0.216 44 R C 0.509 176.723 176.300 -0.144 0.000 0.905 44 R CA -0.505 55.465 56.100 -0.217 0.000 1.064 44 R CB 0.014 30.166 30.300 -0.247 0.000 1.046 44 R HN 0.021 nan 8.270 nan 0.000 0.508 45 R N 1.297 121.726 120.500 -0.119 0.000 2.738 45 R HA 0.043 4.383 4.340 -0.000 0.000 0.268 45 R C 0.672 176.978 176.300 0.010 0.000 1.062 45 R CA 0.117 56.179 56.100 -0.062 0.000 1.158 45 R CB 0.665 30.930 30.300 -0.059 0.000 1.046 45 R HN 0.128 nan 8.270 nan 0.000 0.493 46 R N 0.835 121.354 120.500 0.031 0.000 2.307 46 R HA 0.128 4.468 4.340 -0.000 0.000 0.200 46 R C -0.000 176.355 176.300 0.092 0.000 0.893 46 R CA 0.747 56.873 56.100 0.043 0.000 1.042 46 R CB 0.371 30.676 30.300 0.009 0.000 1.059 46 R HN 0.970 nan 8.270 nan 0.000 0.530 47 G N 1.457 110.375 108.800 0.195 0.000 2.296 47 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.263 47 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.263 47 G C 0.315 175.273 174.900 0.097 0.000 0.887 47 G CA 0.819 46.054 45.100 0.225 0.000 1.318 47 G HN 0.478 nan 8.290 nan 0.000 0.403 48 T N -2.449 112.156 114.554 0.086 0.000 3.016 48 T HA 0.611 4.961 4.350 -0.000 0.000 0.271 48 T C 1.343 176.073 174.700 0.050 0.000 0.968 48 T CA 0.943 63.072 62.100 0.048 0.000 0.891 48 T CB 0.583 69.470 68.868 0.031 0.000 1.149 48 T HN 1.814 nan 8.240 nan 0.000 0.524 49 A N 1.776 124.640 122.820 0.072 0.000 2.553 49 A HA 0.519 4.839 4.320 -0.000 0.000 0.258 49 A C 0.476 178.093 177.584 0.055 0.000 1.069 49 A CA 0.133 52.209 52.037 0.064 0.000 0.767 49 A CB -0.402 18.648 19.000 0.084 0.000 0.997 49 A HN 0.504 nan 8.150 nan 0.000 0.512 50 S N 1.437 117.162 115.700 0.042 0.000 2.546 50 S HA 0.846 5.316 4.470 -0.000 0.000 0.274 50 S C -0.428 174.192 174.600 0.033 0.000 1.121 50 S CA 0.152 58.373 58.200 0.036 0.000 0.887 50 S CB 1.663 64.879 63.200 0.026 0.000 1.094 50 S HN 1.743 nan 8.310 nan 0.000 0.474 51 T N 0.678 115.252 114.554 0.033 0.000 2.883 51 T HA 0.573 4.923 4.350 -0.000 0.000 0.301 51 T C -1.452 173.263 174.700 0.025 0.000 1.158 51 T CA -1.004 61.114 62.100 0.030 0.000 1.007 51 T CB 1.293 70.181 68.868 0.034 0.000 1.186 51 T HN 0.571 nan 8.240 nan 0.000 0.499 52 K N 1.721 122.135 120.400 0.023 0.000 2.276 52 K HA 0.374 4.694 4.320 -0.000 0.000 0.283 52 K C 0.974 177.581 176.600 0.011 0.000 1.044 52 K CA -0.527 55.771 56.287 0.019 0.000 0.944 52 K CB 1.455 33.970 32.500 0.026 0.000 1.012 52 K HN 0.775 nan 8.250 nan 0.000 0.472 53 T N 1.005 115.562 114.554 0.004 0.000 4.842 53 T HA -0.061 4.289 4.350 -0.000 0.000 0.411 53 T C 1.352 176.040 174.700 -0.020 0.000 1.089 53 T CA 0.620 62.712 62.100 -0.015 0.000 0.931 53 T CB 0.305 69.164 68.868 -0.015 0.000 1.582 53 T HN 0.761 nan 8.240 nan 0.000 0.470 54 R N -1.339 119.140 120.500 -0.033 0.000 2.335 54 R HA 0.306 4.645 4.340 -0.000 0.000 0.210 54 R C 1.782 178.069 176.300 -0.021 0.000 0.892 54 R CA 0.679 56.758 56.100 -0.036 0.000 1.048 54 R CB -0.243 30.022 30.300 -0.059 0.000 1.067 54 R HN 0.621 nan 8.270 nan 0.000 0.524 55 G N -0.218 108.574 108.800 -0.014 0.000 2.939 55 G HA2 0.014 3.974 3.960 -0.000 0.000 0.216 55 G HA3 0.014 3.974 3.960 -0.000 0.000 0.216 55 G C 0.772 175.675 174.900 0.004 0.000 1.125 55 G CA -0.180 44.916 45.100 -0.007 0.000 0.766 55 G HN 0.273 nan 8.290 nan 0.000 0.541 56 E N 0.054 120.258 120.200 0.007 0.000 2.086 56 E HA 0.093 4.443 4.350 -0.000 0.000 0.190 56 E C 1.059 177.673 176.600 0.023 0.000 0.975 56 E CA -0.238 56.169 56.400 0.011 0.000 0.813 56 E CB 0.177 29.883 29.700 0.010 0.000 0.768 56 E HN 0.116 nan 8.360 nan 0.000 0.457 57 V N 1.173 121.111 119.914 0.040 0.000 3.233 57 V HA -0.186 3.934 4.120 -0.000 0.000 0.290 57 V C 1.003 177.151 176.094 0.089 0.000 1.275 57 V CA 1.086 63.438 62.300 0.088 0.000 1.375 57 V CB 1.041 32.936 31.823 0.120 0.000 0.980 57 V HN 0.351 nan 8.190 nan 0.000 0.521 58 A N 4.041 126.906 122.820 0.075 0.000 2.337 58 A HA 0.279 4.599 4.320 -0.000 0.000 0.227 58 A C 0.213 177.722 177.584 -0.125 0.000 1.259 58 A CA -0.011 51.995 52.037 -0.052 0.000 0.870 58 A CB -0.299 18.617 19.000 -0.139 0.000 0.927 58 A HN 0.722 nan 8.150 nan 0.000 0.497 59 Y N -0.579 119.688 120.300 -0.056 0.000 2.340 59 Y HA 0.479 5.029 4.550 -0.000 0.000 0.327 59 Y C 1.270 177.129 175.900 -0.069 0.000 1.321 59 Y CA -0.619 57.439 58.100 -0.070 0.000 1.433 59 Y CB 0.352 38.749 38.460 -0.105 0.000 1.373 59 Y HN 0.091 nan 8.280 nan 0.000 0.538 60 S N -0.705 115.059 115.700 0.107 0.000 2.652 60 S HA 0.403 4.873 4.470 -0.000 0.000 0.270 60 S C 1.145 175.749 174.600 0.005 0.000 1.243 60 S CA -0.135 58.084 58.200 0.031 0.000 0.999 60 S CB 0.705 63.912 63.200 0.013 0.000 0.973 60 S HN 0.883 nan 8.310 nan 0.000 0.544 61 G N 1.228 110.020 108.800 -0.013 0.000 2.880 61 G HA2 0.084 4.044 3.960 -0.000 0.000 0.209 61 G HA3 0.084 4.044 3.960 -0.000 0.000 0.209 61 G C 0.641 175.514 174.900 -0.044 0.000 1.157 61 G CA -0.374 44.706 45.100 -0.034 0.000 0.779 61 G HN 0.759 nan 8.290 nan 0.000 0.539 62 R N 0.918 121.399 120.500 -0.032 0.000 2.547 62 R HA -0.010 4.330 4.340 -0.000 0.000 0.269 62 R C 0.570 176.837 176.300 -0.054 0.000 0.968 62 R CA 0.202 56.285 56.100 -0.028 0.000 1.101 62 R CB 0.312 30.604 30.300 -0.012 0.000 0.898 62 R HN 0.175 nan 8.270 nan 0.000 0.416 63 K N 3.137 123.512 120.400 -0.040 0.000 2.319 63 K HA -0.033 4.287 4.320 -0.000 0.000 0.265 63 K C 1.176 177.730 176.600 -0.078 0.000 1.000 63 K CA -0.115 56.133 56.287 -0.066 0.000 0.943 63 K CB 0.580 33.063 32.500 -0.029 0.000 0.950 63 K HN 0.640 nan 8.250 nan 0.000 0.485 64 I N 2.688 123.148 120.570 -0.183 0.000 2.400 64 I HA 0.032 4.202 4.170 -0.000 0.000 0.248 64 I C -0.387 175.737 176.117 0.011 0.000 1.109 64 I CA 0.486 61.660 61.300 -0.210 0.000 1.425 64 I CB 0.266 37.972 38.000 -0.490 0.000 1.094 64 I HN 0.588 nan 8.210 nan 0.000 0.425 65 W N -2.164 119.181 121.300 0.075 0.000 3.464 65 W HA 0.264 4.924 4.660 -0.000 0.000 0.292 65 W C -2.511 174.050 176.519 0.070 0.000 1.262 65 W CA -1.282 56.105 57.345 0.070 0.000 1.202 65 W CB -0.682 28.826 29.460 0.080 0.000 1.334 65 W HN -0.287 nan 8.180 nan 0.000 0.561 66 P HA -0.408 nan 4.420 nan 0.000 0.235 66 P C 0.823 178.240 177.300 0.195 0.000 1.024 66 P CA 4.257 67.499 63.100 0.236 0.000 1.059 66 P CB -0.028 31.812 31.700 0.233 0.000 0.714 67 Q N -5.206 114.746 119.800 0.253 0.000 2.477 67 Q HA -0.229 4.111 4.340 -0.000 0.000 0.279 67 Q C 0.313 176.384 176.000 0.117 0.000 1.144 67 Q CA 1.888 57.775 55.803 0.140 0.000 0.898 67 Q CB -1.707 27.061 28.738 0.050 0.000 1.244 67 Q HN 0.309 nan 8.270 nan 0.000 0.485 68 K N -1.074 119.419 120.400 0.156 0.000 2.889 68 K HA 0.320 4.640 4.320 -0.000 0.000 0.271 68 K C -0.616 175.975 176.600 -0.015 0.000 2.413 68 K CA 0.600 56.928 56.287 0.067 0.000 1.326 68 K CB -0.110 32.521 32.500 0.218 0.000 2.681 68 K HN 0.293 nan 8.250 nan 0.000 0.360 69 H N 1.171 120.276 119.070 0.057 0.000 2.655 69 H HA 0.239 4.795 4.556 -0.000 0.000 0.309 69 H C 0.422 175.761 175.328 0.018 0.000 1.180 69 H CA 0.702 56.770 56.048 0.033 0.000 1.087 69 H CB -0.208 29.566 29.762 0.021 0.000 1.494 69 H HN 0.439 nan 8.280 nan 0.000 0.515 70 T N -3.667 110.956 114.554 0.116 0.000 2.896 70 T HA 0.076 4.426 4.350 -0.000 0.000 0.263 70 T C 2.162 176.830 174.700 -0.052 0.000 1.050 70 T CA 0.758 62.861 62.100 0.007 0.000 1.140 70 T CB -0.157 68.706 68.868 -0.009 0.000 0.877 70 T HN 0.526 nan 8.240 nan 0.000 0.457 71 G N 1.597 110.390 108.800 -0.011 0.000 2.175 71 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.244 71 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.244 71 G C 0.327 175.206 174.900 -0.034 0.000 0.982 71 G CA -0.055 45.029 45.100 -0.025 0.000 0.641 71 G HN 0.600 nan 8.290 nan 0.000 0.527 72 R N 0.302 120.773 120.500 -0.048 0.000 2.705 72 R HA 0.827 5.167 4.340 -0.000 0.000 0.246 72 R C 0.924 177.370 176.300 0.244 0.000 1.142 72 R CA -0.004 56.098 56.100 0.003 0.000 1.114 72 R CB 0.421 30.458 30.300 -0.438 0.000 1.256 72 R HN 0.564 nan 8.270 nan 0.000 0.536 73 A N 1.079 124.116 122.820 0.362 0.000 2.364 73 A HA 0.210 4.530 4.320 -0.000 0.000 0.258 73 A C 0.017 177.690 177.584 0.148 0.000 1.131 73 A CA -0.084 52.040 52.037 0.146 0.000 0.800 73 A CB 0.122 19.126 19.000 0.006 0.000 1.086 73 A HN 0.682 nan 8.150 nan 0.000 0.508 74 R N 0.032 120.396 120.500 -0.226 0.000 2.460 74 R HA 0.719 5.059 4.340 -0.000 0.000 0.303 74 R C -1.105 174.813 176.300 -0.637 0.000 0.968 74 R CA -0.581 55.380 56.100 -0.233 0.000 0.889 74 R CB 1.042 31.265 30.300 -0.130 0.000 1.123 74 R HN 0.730 nan 8.270 nan 0.000 0.455 75 H N 0.639 119.455 119.070 -0.423 0.000 2.895 75 H HA 0.312 4.868 4.556 -0.000 0.000 0.373 75 H C 0.074 175.215 175.328 -0.310 0.000 1.174 75 H CA -0.421 55.399 56.048 -0.379 0.000 1.144 75 H CB 2.370 31.799 29.762 -0.555 0.000 1.793 75 H HN 0.847 nan 8.280 nan 0.000 0.551 76 G N 0.801 109.577 108.800 -0.040 0.000 2.618 76 G HA2 0.044 4.003 3.960 -0.000 0.000 0.222 76 G HA3 0.044 4.003 3.960 -0.000 0.000 0.222 76 G C -0.284 174.511 174.900 -0.175 0.000 1.520 76 G CA 0.442 45.482 45.100 -0.099 0.000 0.930 76 G HN 0.672 nan 8.290 nan 0.000 0.547 77 D N -1.377 118.888 120.400 -0.225 0.000 2.523 77 D HA 0.340 4.980 4.640 -0.000 0.000 0.236 77 D C 0.990 176.899 176.300 -0.652 0.000 1.094 77 D CA -0.822 52.978 54.000 -0.333 0.000 0.942 77 D CB 1.205 41.876 40.800 -0.215 0.000 1.447 77 D HN 0.289 nan 8.370 nan 0.000 0.479 78 I N -1.038 119.048 120.570 -0.807 0.000 3.605 78 I HA 0.282 4.452 4.170 -0.000 0.000 0.301 78 I C 0.854 176.342 176.117 -1.049 0.000 1.267 78 I CA 0.349 60.844 61.300 -1.341 0.000 1.236 78 I CB -1.121 36.301 38.000 -0.962 0.000 1.010 78 I HN 0.572 nan 8.210 nan 0.000 0.491 79 G N 0.849 109.255 108.800 -0.656 0.000 2.796 79 G HA2 0.349 4.309 3.960 -0.000 0.000 0.210 79 G HA3 0.349 4.309 3.960 -0.000 0.000 0.210 79 G C 0.865 175.613 174.900 -0.255 0.000 1.146 79 G CA 0.378 45.203 45.100 -0.457 0.000 0.779 79 G HN 0.602 nan 8.290 nan 0.000 0.535 80 A N 1.857 124.546 122.820 -0.219 0.000 2.565 80 A HA 0.376 4.696 4.320 -0.000 0.000 0.237 80 A C -0.159 177.443 177.584 0.031 0.000 1.053 80 A CA -0.393 51.614 52.037 -0.050 0.000 0.755 80 A CB 0.432 19.456 19.000 0.039 0.000 0.980 80 A HN 0.180 nan 8.150 nan 0.000 0.506 81 P HA -0.177 nan 4.420 nan 0.000 0.223 81 P C 0.606 177.921 177.300 0.026 0.000 1.140 81 P CA 1.360 64.460 63.100 -0.001 0.000 0.783 81 P CB -0.346 31.327 31.700 -0.045 0.000 0.759 82 I N -6.755 113.853 120.570 0.064 0.000 3.731 82 I HA 0.367 4.537 4.170 -0.000 0.000 0.341 82 I C 0.138 176.206 176.117 -0.082 0.000 1.532 82 I CA -0.425 60.871 61.300 -0.008 0.000 1.163 82 I CB -0.773 37.212 38.000 -0.026 0.000 1.339 82 I HN -0.317 nan 8.210 nan 0.000 0.449 83 F N 0.471 120.358 119.950 -0.104 0.000 2.791 83 F HA 0.351 4.878 4.527 -0.000 0.000 0.316 83 F C 1.233 176.962 175.800 -0.120 0.000 1.134 83 F CA -0.148 57.767 58.000 -0.143 0.000 1.222 83 F CB 0.664 39.531 39.000 -0.221 0.000 1.034 83 F HN 0.015 nan 8.300 nan 0.000 0.516 84 V N 0.398 120.345 119.914 0.054 0.000 0.665 84 V HA -0.467 3.653 4.120 -0.000 0.000 0.092 84 V C 2.178 178.299 176.094 0.046 0.000 1.146 84 V CA 2.080 64.406 62.300 0.043 0.000 3.179 84 V CB -1.671 30.178 31.823 0.044 0.000 0.385 84 V HN 0.428 nan 8.190 nan 0.000 0.368 85 G N 1.514 110.343 108.800 0.048 0.000 2.653 85 G HA2 0.236 4.196 3.960 -0.000 0.000 0.212 85 G HA3 0.236 4.196 3.960 -0.000 0.000 0.212 85 G C 0.712 175.559 174.900 -0.089 0.000 1.138 85 G CA 1.074 46.191 45.100 0.029 0.000 0.782 85 G HN 1.387 nan 8.290 nan 0.000 0.535 86 G N -0.378 108.373 108.800 -0.082 0.000 2.794 86 G HA2 0.427 4.387 3.960 -0.000 0.000 0.249 86 G HA3 0.427 4.387 3.960 -0.000 0.000 0.249 86 G C 0.600 175.471 174.900 -0.047 0.000 1.236 86 G CA 0.086 45.124 45.100 -0.104 0.000 0.880 86 G HN 0.460 nan 8.290 nan 0.000 0.586 87 G N -1.910 106.859 108.800 -0.051 0.000 2.451 87 G HA2 0.467 4.427 3.960 -0.000 0.000 0.303 87 G HA3 0.467 4.427 3.960 -0.000 0.000 0.303 87 G C -0.048 174.838 174.900 -0.024 0.000 1.166 87 G CA -0.421 44.666 45.100 -0.021 0.000 0.884 87 G HN 0.627 nan 8.290 nan 0.000 0.514 88 V N 0.133 120.037 119.914 -0.016 0.000 3.441 88 V HA 0.197 4.317 4.120 -0.000 0.000 0.300 88 V C 1.127 177.181 176.094 -0.067 0.000 1.091 88 V CA -0.128 62.160 62.300 -0.021 0.000 1.099 88 V CB 1.615 33.440 31.823 0.003 0.000 1.138 88 V HN 0.502 nan 8.190 nan 0.000 0.471 89 V N 1.132 120.996 119.914 -0.084 0.000 4.168 89 V HA 0.199 4.319 4.120 -0.000 0.000 0.181 89 V C 0.435 176.392 176.094 -0.228 0.000 1.177 89 V CA 0.132 62.296 62.300 -0.228 0.000 1.470 89 V CB -0.168 31.518 31.823 -0.228 0.000 1.783 89 V HN 0.687 nan 8.190 nan 0.000 0.431 90 F N 2.017 121.976 119.950 0.016 0.000 2.954 90 F HA 0.503 5.030 4.527 -0.000 0.000 0.300 90 F C 1.184 176.996 175.800 0.020 0.000 1.206 90 F CA -0.584 57.426 58.000 0.016 0.000 1.345 90 F CB -0.866 38.144 39.000 0.016 0.000 1.206 90 F HN 0.259 nan 8.300 nan 0.000 0.537 91 G N 1.618 110.504 108.800 0.142 0.000 2.699 91 G HA2 0.243 4.203 3.960 -0.000 0.000 0.246 91 G HA3 0.243 4.203 3.960 -0.000 0.000 0.246 91 G C -2.307 172.656 174.900 0.104 0.000 1.219 91 G CA -0.862 44.300 45.100 0.103 0.000 0.866 91 G HN 0.099 nan 8.290 nan 0.000 0.572 92 P HA 0.322 nan 4.420 nan 0.000 0.279 92 P C -0.844 176.495 177.300 0.066 0.000 1.239 92 P CA -0.256 62.894 63.100 0.083 0.000 0.789 92 P CB 1.616 33.367 31.700 0.086 0.000 0.933 93 K N 2.850 123.284 120.400 0.056 0.000 2.281 93 K HA 0.485 4.805 4.320 -0.000 0.000 0.242 93 K C -2.339 174.273 176.600 0.020 0.000 0.971 93 K CA -2.344 53.964 56.287 0.034 0.000 0.834 93 K CB 1.203 33.719 32.500 0.027 0.000 1.181 93 K HN 0.379 nan 8.250 nan 0.000 0.435 94 P HA 0.089 nan 4.420 nan 0.000 0.268 94 P C -0.583 176.685 177.300 -0.054 0.000 1.204 94 P CA 0.145 63.243 63.100 -0.003 0.000 0.768 94 P CB 0.617 32.316 31.700 -0.001 0.000 0.842 95 R N 0.334 120.765 120.500 -0.115 0.000 2.716 95 R HA 0.483 4.822 4.340 -0.000 0.000 0.271 95 R C -1.618 174.466 176.300 -0.359 0.000 1.028 95 R CA -0.920 55.034 56.100 -0.244 0.000 0.883 95 R CB 0.568 30.675 30.300 -0.321 0.000 1.250 95 R HN 0.177 nan 8.270 nan 0.000 0.465 96 D N 0.917 121.132 120.400 -0.308 0.000 2.280 96 D HA 0.199 4.839 4.640 -0.000 0.000 0.243 96 D C -0.997 175.131 176.300 -0.287 0.000 1.129 96 D CA -0.245 53.624 54.000 -0.217 0.000 0.848 96 D CB 0.505 41.249 40.800 -0.093 0.000 1.107 96 D HN 0.462 nan 8.370 nan 0.000 0.471 97 Y N 1.957 122.267 120.300 0.017 0.000 2.897 97 Y HA 0.235 4.785 4.550 -0.000 0.000 0.372 97 Y C 0.154 176.092 175.900 0.064 0.000 1.034 97 Y CA -0.559 57.568 58.100 0.045 0.000 1.627 97 Y CB -0.030 38.438 38.460 0.013 0.000 1.474 97 Y HN 0.224 nan 8.280 nan 0.000 0.517 98 S N -0.239 115.557 115.700 0.160 0.000 2.614 98 S HA 0.683 5.153 4.470 -0.000 0.000 0.288 98 S C -1.124 173.595 174.600 0.198 0.000 1.137 98 S CA -0.796 57.462 58.200 0.097 0.000 0.992 98 S CB 0.692 63.880 63.200 -0.020 0.000 1.026 98 S HN 0.264 nan 8.310 nan 0.000 0.486 99 Y N -0.640 119.769 120.300 0.182 0.000 2.468 99 Y HA 0.797 5.347 4.550 -0.000 0.000 0.342 99 Y C 0.016 176.067 175.900 0.252 0.000 1.021 99 Y CA -1.276 56.924 58.100 0.166 0.000 1.079 99 Y CB 0.473 39.008 38.460 0.125 0.000 1.226 99 Y HN 0.656 nan 8.280 nan 0.000 0.460 100 T N 1.788 116.464 114.554 0.203 0.000 2.729 100 T HA 0.423 4.772 4.350 -0.000 0.000 0.296 100 T C -0.507 174.151 174.700 -0.070 0.000 0.928 100 T CA -0.576 61.565 62.100 0.070 0.000 1.045 100 T CB 0.595 69.496 68.868 0.055 0.000 0.902 100 T HN 0.686 nan 8.240 nan 0.000 0.500 101 L N 5.278 126.229 121.223 -0.454 0.000 2.349 101 L HA 0.434 4.774 4.340 -0.000 0.000 0.275 101 L C -2.311 174.346 176.870 -0.356 0.000 1.115 101 L CA -2.241 52.289 54.840 -0.517 0.000 0.820 101 L CB 0.387 41.758 42.059 -1.145 0.000 1.135 101 L HN 0.448 nan 8.230 nan 0.000 0.445 102 P HA -0.034 nan 4.420 nan 0.000 0.258 102 P C -0.063 177.134 177.300 -0.170 0.000 1.172 102 P CA 0.374 63.393 63.100 -0.135 0.000 0.762 102 P CB 0.291 31.944 31.700 -0.078 0.000 0.764 103 K N 3.292 123.611 120.400 -0.135 0.000 2.089 103 K HA -0.240 4.080 4.320 -0.000 0.000 0.210 103 K C 1.379 177.925 176.600 -0.090 0.000 1.048 103 K CA 1.721 57.938 56.287 -0.117 0.000 0.926 103 K CB -0.235 32.224 32.500 -0.067 0.000 0.714 103 K HN 0.444 nan 8.250 nan 0.000 0.448 104 K N 0.639 121.000 120.400 -0.065 0.000 2.439 104 K HA -0.035 4.285 4.320 -0.000 0.000 0.197 104 K C 1.703 178.278 176.600 -0.042 0.000 1.041 104 K CA 0.571 56.833 56.287 -0.042 0.000 0.970 104 K CB 0.241 32.724 32.500 -0.027 0.000 0.773 104 K HN -0.023 nan 8.250 nan 0.000 0.479 105 V N 0.675 120.545 119.914 -0.073 0.000 3.235 105 V HA -0.050 4.070 4.120 -0.000 0.000 0.259 105 V C 1.920 177.963 176.094 -0.086 0.000 1.133 105 V CA 0.925 63.186 62.300 -0.064 0.000 1.128 105 V CB -0.287 31.488 31.823 -0.080 0.000 0.757 105 V HN 0.228 nan 8.190 nan 0.000 0.469 106 R N 0.549 120.967 120.500 -0.135 0.000 2.052 106 R HA -0.045 4.295 4.340 -0.000 0.000 0.226 106 R C 2.390 178.681 176.300 -0.016 0.000 1.145 106 R CA 1.169 57.196 56.100 -0.122 0.000 0.952 106 R CB -0.314 29.878 30.300 -0.179 0.000 0.847 106 R HN 0.379 nan 8.270 nan 0.000 0.431 107 K N 0.751 121.147 120.400 -0.007 0.000 2.044 107 K HA -0.166 4.154 4.320 -0.000 0.000 0.210 107 K C 2.186 178.818 176.600 0.052 0.000 1.049 107 K CA 1.245 57.551 56.287 0.033 0.000 0.927 107 K CB -0.026 32.482 32.500 0.014 0.000 0.713 107 K HN -0.037 nan 8.250 nan 0.000 0.443 108 K N 0.260 120.679 120.400 0.032 0.000 1.987 108 K HA -0.148 4.172 4.320 -0.000 0.000 0.216 108 K C 2.251 178.892 176.600 0.069 0.000 1.051 108 K CA 1.859 58.175 56.287 0.047 0.000 0.942 108 K CB -1.023 31.499 32.500 0.037 0.000 0.722 108 K HN 0.330 nan 8.250 nan 0.000 0.444 109 G N 2.338 111.174 108.800 0.058 0.000 2.574 109 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.220 109 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.220 109 G C 1.703 176.658 174.900 0.091 0.000 1.173 109 G CA 1.177 46.323 45.100 0.076 0.000 0.772 109 G HN 0.298 nan 8.290 nan 0.000 0.585 110 L N 0.498 121.777 121.223 0.094 0.000 1.943 110 L HA -0.109 4.231 4.340 -0.000 0.000 0.215 110 L C 3.330 180.290 176.870 0.150 0.000 1.074 110 L CA 1.990 56.893 54.840 0.105 0.000 0.759 110 L CB -0.616 41.521 42.059 0.129 0.000 0.888 110 L HN 0.339 nan 8.230 nan 0.000 0.433 111 A N -0.695 122.269 122.820 0.240 0.000 2.024 111 A HA -0.299 4.021 4.320 -0.000 0.000 0.220 111 A C 2.170 179.881 177.584 0.213 0.000 1.164 111 A CA 2.084 54.318 52.037 0.327 0.000 0.643 111 A CB -0.599 18.529 19.000 0.213 0.000 0.806 111 A HN 0.639 nan 8.150 nan 0.000 0.451 112 M N -1.102 118.584 119.600 0.143 0.000 2.492 112 M HA 0.087 4.567 4.480 -0.000 0.000 0.262 112 M C 1.892 178.257 176.300 0.108 0.000 1.090 112 M CA 1.127 56.496 55.300 0.116 0.000 1.110 112 M CB -0.113 32.546 32.600 0.098 0.000 1.407 112 M HN 0.438 nan 8.290 nan 0.000 0.470 113 A N -0.661 122.219 122.820 0.100 0.000 1.878 113 A HA 0.007 4.327 4.320 -0.000 0.000 0.215 113 A C 1.861 179.490 177.584 0.074 0.000 1.310 113 A CA 0.945 53.027 52.037 0.075 0.000 0.612 113 A CB -1.099 17.933 19.000 0.052 0.000 0.989 113 A HN 0.207 nan 8.150 nan 0.000 0.472 114 V N 0.646 120.587 119.914 0.045 0.000 2.311 114 V HA -0.399 3.720 4.120 -0.000 0.000 0.259 114 V C 2.938 179.124 176.094 0.153 0.000 1.086 114 V CA 2.403 64.734 62.300 0.052 0.000 1.078 114 V CB -1.490 30.317 31.823 -0.026 0.000 0.668 114 V HN 0.671 nan 8.190 nan 0.000 0.452 115 A N 1.282 124.210 122.820 0.180 0.000 1.836 115 A HA -0.336 3.984 4.320 -0.000 0.000 0.215 115 A C 1.949 179.607 177.584 0.123 0.000 1.214 115 A CA 2.360 54.498 52.037 0.168 0.000 0.636 115 A CB -1.251 17.837 19.000 0.146 0.000 0.847 115 A HN 0.789 nan 8.150 nan 0.000 0.451 116 D N -1.707 118.753 120.400 0.099 0.000 2.417 116 D HA -0.165 4.475 4.640 -0.000 0.000 0.225 116 D C 1.599 177.942 176.300 0.072 0.000 0.983 116 D CA 1.382 55.429 54.000 0.079 0.000 0.949 116 D CB -0.058 40.786 40.800 0.072 0.000 0.879 116 D HN 0.344 nan 8.370 nan 0.000 0.520 117 R N -0.078 120.469 120.500 0.078 0.000 2.189 117 R HA 0.345 4.685 4.340 -0.000 0.000 0.203 117 R C 1.927 178.270 176.300 0.072 0.000 1.012 117 R CA 1.091 57.231 56.100 0.067 0.000 1.015 117 R CB -0.447 29.889 30.300 0.060 0.000 0.938 117 R HN 0.214 nan 8.270 nan 0.000 0.472 118 A N 0.179 123.055 122.820 0.092 0.000 2.021 118 A HA 0.008 4.328 4.320 -0.000 0.000 0.216 118 A C 2.075 179.702 177.584 0.072 0.000 1.163 118 A CA 0.821 52.912 52.037 0.090 0.000 0.676 118 A CB -0.402 18.675 19.000 0.129 0.000 0.818 118 A HN 0.300 nan 8.150 nan 0.000 0.453 119 R N 0.472 121.016 120.500 0.072 0.000 2.070 119 R HA -0.175 4.165 4.340 -0.000 0.000 0.232 119 R C 1.694 178.021 176.300 0.046 0.000 1.138 119 R CA 1.984 58.119 56.100 0.058 0.000 0.936 119 R CB -0.369 29.967 30.300 0.059 0.000 0.839 119 R HN 0.578 nan 8.270 nan 0.000 0.429 120 E N -0.955 119.272 120.200 0.045 0.000 2.401 120 E HA -0.054 4.296 4.350 -0.000 0.000 0.199 120 E C 0.896 177.516 176.600 0.033 0.000 1.023 120 E CA 0.679 57.101 56.400 0.036 0.000 0.859 120 E CB 0.000 29.722 29.700 0.036 0.000 0.780 120 E HN 0.743 nan 8.360 nan 0.000 0.523 121 G N 1.042 109.866 108.800 0.039 0.000 2.136 121 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.242 121 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.242 121 G C 0.851 175.770 174.900 0.032 0.000 0.989 121 G CA 0.404 45.524 45.100 0.033 0.000 0.682 121 G HN 0.071 nan 8.290 nan 0.000 0.522 122 K N -0.768 119.656 120.400 0.040 0.000 2.404 122 K HA 0.273 4.593 4.320 -0.000 0.000 0.194 122 K C 1.162 177.793 176.600 0.052 0.000 1.023 122 K CA -0.190 56.123 56.287 0.043 0.000 1.094 122 K CB 0.167 32.694 32.500 0.044 0.000 0.841 122 K HN 0.532 nan 8.250 nan 0.000 0.523 123 L N 1.502 122.758 121.223 0.055 0.000 2.397 123 L HA 0.318 4.658 4.340 -0.000 0.000 0.271 123 L C -0.748 176.146 176.870 0.040 0.000 1.148 123 L CA -0.437 54.441 54.840 0.062 0.000 0.825 123 L CB 0.490 42.599 42.059 0.084 0.000 1.117 123 L HN -0.067 nan 8.230 nan 0.000 0.456 124 L N 5.649 126.899 121.223 0.045 0.000 2.482 124 L HA 0.501 4.841 4.340 -0.000 0.000 0.269 124 L C -1.597 175.281 176.870 0.014 0.000 0.967 124 L CA -0.395 54.460 54.840 0.025 0.000 0.851 124 L CB 1.484 43.577 42.059 0.057 0.000 1.242 124 L HN 0.437 nan 8.230 nan 0.000 0.404 125 L N 5.292 126.473 121.223 -0.069 0.000 2.399 125 L HA 0.840 5.180 4.340 -0.000 0.000 0.265 125 L C 0.284 177.095 176.870 -0.099 0.000 1.089 125 L CA -0.469 54.310 54.840 -0.102 0.000 0.802 125 L CB 1.581 43.482 42.059 -0.263 0.000 1.180 125 L HN 0.626 nan 8.230 nan 0.000 0.454 126 V N -0.538 119.298 119.914 -0.130 0.000 3.253 126 V HA 0.701 4.821 4.120 -0.000 0.000 0.300 126 V C -0.353 175.536 176.094 -0.341 0.000 1.398 126 V CA -0.500 61.667 62.300 -0.222 0.000 1.067 126 V CB 2.519 34.272 31.823 -0.116 0.000 1.102 126 V HN 0.735 nan 8.190 nan 0.000 0.455 127 E N 0.959 120.908 120.200 -0.419 0.000 2.661 127 E HA 0.506 4.856 4.350 -0.000 0.000 0.202 127 E C 0.704 177.040 176.600 -0.441 0.000 0.911 127 E CA 0.747 56.913 56.400 -0.390 0.000 1.581 127 E CB 0.555 30.079 29.700 -0.294 0.000 1.667 127 E HN 1.468 nan 8.360 nan 0.000 0.911 128 A N 0.750 123.378 122.820 -0.319 0.000 2.425 128 A HA 0.517 4.837 4.320 -0.000 0.000 0.249 128 A C -0.860 176.607 177.584 -0.195 0.000 1.084 128 A CA 0.149 52.114 52.037 -0.120 0.000 0.781 128 A CB -0.066 18.977 19.000 0.070 0.000 1.019 128 A HN 0.190 nan 8.150 nan 0.000 0.490 129 F N 1.358 121.285 119.950 -0.038 0.000 2.883 129 F HA 0.359 4.886 4.527 -0.000 0.000 0.383 129 F C 1.179 176.897 175.800 -0.137 0.000 1.342 129 F CA -0.566 57.170 58.000 -0.439 0.000 1.150 129 F CB -0.011 38.711 39.000 -0.464 0.000 2.189 129 F HN 0.717 nan 8.300 nan 0.000 0.593 130 A N 1.117 124.123 122.820 0.310 0.000 1.896 130 A HA -0.130 4.190 4.320 -0.000 0.000 0.220 130 A C 1.994 179.665 177.584 0.146 0.000 1.206 130 A CA 1.743 53.918 52.037 0.230 0.000 0.647 130 A CB -1.183 17.983 19.000 0.277 0.000 0.828 130 A HN 0.730 nan 8.150 nan 0.000 0.455 131 G N -0.016 108.873 108.800 0.148 0.000 2.515 131 G HA2 0.312 4.272 3.960 -0.000 0.000 0.290 131 G HA3 0.312 4.272 3.960 -0.000 0.000 0.290 131 G C 0.561 175.468 174.900 0.012 0.000 0.795 131 G CA 0.458 45.604 45.100 0.077 0.000 1.866 131 G HN 0.511 nan 8.290 nan 0.000 0.476 132 V N 3.802 123.734 119.914 0.030 0.000 2.747 132 V HA -0.061 4.058 4.120 -0.000 0.000 0.147 132 V C 1.183 177.270 176.094 -0.011 0.000 0.734 132 V CA 0.119 62.426 62.300 0.012 0.000 1.291 132 V CB -0.293 31.544 31.823 0.023 0.000 0.874 132 V HN 0.695 nan 8.190 nan 0.000 0.384 133 N N 1.117 119.814 118.700 -0.007 0.000 1.920 133 N HA -0.048 4.692 4.740 -0.000 0.000 0.307 133 N C 0.164 175.657 175.510 -0.028 0.000 1.305 133 N CA 1.199 54.238 53.050 -0.017 0.000 0.800 133 N CB -0.394 38.089 38.487 -0.007 0.000 1.035 133 N HN 0.880 nan 8.380 nan 0.000 0.498 134 G N 1.528 110.297 108.800 -0.052 0.000 2.401 134 G HA2 0.085 4.045 3.960 -0.000 0.000 0.288 134 G HA3 0.085 4.045 3.960 -0.000 0.000 0.288 134 G C 0.256 175.126 174.900 -0.049 0.000 0.917 134 G CA 0.145 45.201 45.100 -0.073 0.000 1.610 134 G HN 0.521 nan 8.290 nan 0.000 0.439 135 K N 1.988 122.377 120.400 -0.018 0.000 2.668 135 K HA 0.338 4.658 4.320 -0.000 0.000 0.246 135 K C 1.163 177.787 176.600 0.040 0.000 0.976 135 K CA -0.323 55.965 56.287 0.002 0.000 0.902 135 K CB 1.063 33.572 32.500 0.015 0.000 1.172 135 K HN 0.162 nan 8.250 nan 0.000 0.452 136 T N 2.467 117.036 114.554 0.024 0.000 2.802 136 T HA -0.179 4.171 4.350 -0.000 0.000 0.269 136 T C 1.284 176.065 174.700 0.134 0.000 1.062 136 T CA 1.761 63.910 62.100 0.081 0.000 1.133 136 T CB -0.086 68.793 68.868 0.019 0.000 0.852 136 T HN 0.591 nan 8.240 nan 0.000 0.485 137 K N 0.215 120.668 120.400 0.088 0.000 2.103 137 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 137 K C 2.264 178.928 176.600 0.107 0.000 1.048 137 K CA 1.885 58.225 56.287 0.089 0.000 0.930 137 K CB -0.095 32.441 32.500 0.059 0.000 0.716 137 K HN 0.684 nan 8.250 nan 0.000 0.444 138 E N -0.514 119.753 120.200 0.112 0.000 2.060 138 E HA -0.112 4.238 4.350 -0.000 0.000 0.189 138 E C 1.823 178.524 176.600 0.167 0.000 0.974 138 E CA 0.513 56.986 56.400 0.121 0.000 0.808 138 E CB -0.244 29.512 29.700 0.092 0.000 0.768 138 E HN 0.179 nan 8.360 nan 0.000 0.453 139 F N 1.468 121.447 119.950 0.049 0.000 2.269 139 F HA -0.145 4.382 4.527 -0.000 0.000 0.301 139 F C 1.925 177.844 175.800 0.199 0.000 1.082 139 F CA 0.700 58.738 58.000 0.063 0.000 1.360 139 F CB 0.166 39.114 39.000 -0.086 0.000 1.041 139 F HN -0.015 nan 8.300 nan 0.000 0.512 140 L N -0.078 121.306 121.223 0.268 0.000 2.240 140 L HA 0.125 4.465 4.340 -0.000 0.000 0.211 140 L C 2.391 179.345 176.870 0.139 0.000 1.106 140 L CA 1.615 56.606 54.840 0.252 0.000 0.793 140 L CB -1.199 41.013 42.059 0.255 0.000 0.927 140 L HN 0.151 nan 8.230 nan 0.000 0.446 141 A N -1.495 121.394 122.820 0.115 0.000 1.872 141 A HA -0.231 4.089 4.320 -0.000 0.000 0.214 141 A C 2.113 179.727 177.584 0.049 0.000 1.187 141 A CA 1.272 53.354 52.037 0.074 0.000 0.614 141 A CB -1.315 17.734 19.000 0.082 0.000 0.826 141 A HN 0.607 nan 8.150 nan 0.000 0.442 142 W N 0.932 122.167 121.300 -0.108 0.000 2.315 142 W HA -0.212 4.448 4.660 -0.000 0.000 0.323 142 W C 2.398 178.821 176.519 -0.160 0.000 1.233 142 W CA 2.818 60.085 57.345 -0.130 0.000 1.267 142 W CB -0.572 28.782 29.460 -0.176 0.000 1.160 142 W HN 0.433 nan 8.180 nan 0.000 0.474 143 A N 0.833 123.627 122.820 -0.043 0.000 1.891 143 A HA -0.444 3.876 4.320 -0.000 0.000 0.221 143 A C 2.048 179.449 177.584 -0.306 0.000 1.394 143 A CA 3.015 54.939 52.037 -0.188 0.000 0.730 143 A CB -1.757 17.293 19.000 0.084 0.000 0.845 143 A HN 0.428 nan 8.150 nan 0.000 0.471 144 K N -0.841 119.482 120.400 -0.129 0.000 2.108 144 K HA -0.246 4.074 4.320 -0.000 0.000 0.219 144 K C 0.796 177.267 176.600 -0.215 0.000 1.054 144 K CA 2.065 58.272 56.287 -0.133 0.000 0.945 144 K CB -0.282 32.171 32.500 -0.077 0.000 0.728 144 K HN 0.520 nan 8.250 nan 0.000 0.462 145 E N -0.883 119.145 120.200 -0.286 0.000 2.441 145 E HA -0.019 4.331 4.350 -0.000 0.000 0.210 145 E C 0.103 176.437 176.600 -0.444 0.000 1.306 145 E CA 0.591 56.804 56.400 -0.311 0.000 1.307 145 E CB 0.498 30.027 29.700 -0.285 0.000 1.297 145 E HN 0.455 nan 8.360 nan 0.000 0.440 146 A N -1.304 121.264 122.820 -0.420 0.000 2.726 146 A HA 0.425 4.745 4.320 -0.000 0.000 0.192 146 A C 1.148 178.596 177.584 -0.227 0.000 1.412 146 A CA 0.264 52.053 52.037 -0.413 0.000 1.073 146 A CB 0.293 18.839 19.000 -0.757 0.000 1.331 146 A HN 0.243 nan 8.150 nan 0.000 0.537 147 G N -0.157 108.535 108.800 -0.180 0.000 2.207 147 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.216 147 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.216 147 G C -0.027 174.833 174.900 -0.067 0.000 1.053 147 G CA 0.161 45.196 45.100 -0.107 0.000 0.764 147 G HN 0.731 nan 8.290 nan 0.000 0.495 148 L N 1.470 122.658 121.223 -0.058 0.000 3.030 148 L HA 0.220 4.560 4.340 -0.000 0.000 0.252 148 L C 1.759 178.530 176.870 -0.164 0.000 1.316 148 L CA -0.207 54.645 54.840 0.020 0.000 0.975 148 L CB 0.262 42.478 42.059 0.262 0.000 1.357 148 L HN 0.363 nan 8.230 nan 0.000 0.534 149 D N 0.985 121.245 120.400 -0.233 0.000 2.191 149 D HA -0.270 4.370 4.640 -0.000 0.000 0.190 149 D C 1.451 177.356 176.300 -0.658 0.000 1.007 149 D CA 1.878 55.685 54.000 -0.321 0.000 0.865 149 D CB 0.032 40.689 40.800 -0.238 0.000 0.929 149 D HN 0.495 nan 8.370 nan 0.000 0.447 150 G N -1.425 106.732 108.800 -1.072 0.000 2.260 150 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.179 150 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.179 150 G C 0.719 175.078 174.900 -0.902 0.000 1.002 150 G CA 0.359 44.280 45.100 -1.964 0.000 0.677 150 G HN 0.368 nan 8.290 nan 0.000 0.486 151 S N 1.053 116.464 115.700 -0.483 0.000 2.767 151 S HA 0.482 4.952 4.470 -0.000 0.000 0.253 151 S C 0.069 174.589 174.600 -0.132 0.000 1.082 151 S CA 0.342 58.400 58.200 -0.236 0.000 1.148 151 S CB 0.145 63.244 63.200 -0.169 0.000 0.808 151 S HN 0.547 nan 8.310 nan 0.000 0.466 152 E N 1.344 121.484 120.200 -0.101 0.000 2.531 152 E HA 0.082 4.432 4.350 -0.000 0.000 0.323 152 E C -0.926 175.789 176.600 0.193 0.000 0.908 152 E CA -0.320 56.101 56.400 0.035 0.000 0.792 152 E CB 1.407 31.121 29.700 0.024 0.000 1.360 152 E HN 0.368 nan 8.360 nan 0.000 0.394 153 S N 0.714 116.528 115.700 0.190 0.000 2.563 153 S HA 0.299 4.769 4.470 -0.000 0.000 0.284 153 S C 0.167 174.898 174.600 0.218 0.000 1.331 153 S CA -0.489 57.852 58.200 0.236 0.000 1.047 153 S CB 0.929 64.203 63.200 0.123 0.000 0.859 153 S HN 0.216 nan 8.310 nan 0.000 0.514 154 V N 3.053 123.099 119.914 0.220 0.000 2.686 154 V HA 0.378 4.498 4.120 -0.000 0.000 0.306 154 V C -0.660 175.482 176.094 0.080 0.000 1.065 154 V CA -0.825 61.582 62.300 0.179 0.000 0.894 154 V CB 1.780 33.777 31.823 0.291 0.000 1.004 154 V HN 0.893 nan 8.190 nan 0.000 0.424 155 L N 6.232 127.493 121.223 0.064 0.000 2.397 155 L HA 0.521 4.861 4.340 -0.000 0.000 0.263 155 L C -0.416 176.481 176.870 0.045 0.000 1.136 155 L CA -0.091 54.762 54.840 0.021 0.000 1.019 155 L CB 0.595 42.656 42.059 0.003 0.000 1.352 155 L HN 0.651 nan 8.230 nan 0.000 0.420 156 L N 5.410 126.651 121.223 0.031 0.000 2.410 156 L HA 0.441 4.781 4.340 -0.000 0.000 0.273 156 L C -0.778 176.105 176.870 0.021 0.000 1.144 156 L CA 0.469 55.344 54.840 0.060 0.000 0.863 156 L CB 0.917 42.976 42.059 0.000 0.000 1.140 156 L HN 0.297 nan 8.230 nan 0.000 0.463 157 V N 4.824 124.781 119.914 0.072 0.000 2.443 157 V HA 0.655 4.775 4.120 -0.000 0.000 0.293 157 V C -0.092 176.060 176.094 0.096 0.000 1.021 157 V CA -0.185 62.148 62.300 0.055 0.000 0.848 157 V CB 1.399 33.255 31.823 0.055 0.000 0.998 157 V HN 0.934 nan 8.190 nan 0.000 0.424 158 T N 2.031 116.621 114.554 0.061 0.000 2.982 158 T HA 0.523 4.873 4.350 -0.000 0.000 0.321 158 T C 1.034 175.761 174.700 0.045 0.000 1.229 158 T CA 0.344 62.500 62.100 0.094 0.000 1.044 158 T CB 1.882 70.833 68.868 0.138 0.000 1.184 158 T HN 0.728 nan 8.240 nan 0.000 0.477 159 G N 2.312 111.149 108.800 0.061 0.000 2.484 159 G HA2 -0.025 3.934 3.960 -0.000 0.000 0.218 159 G HA3 -0.025 3.934 3.960 -0.000 0.000 0.218 159 G C 0.695 175.605 174.900 0.016 0.000 1.130 159 G CA -0.130 44.990 45.100 0.035 0.000 0.784 159 G HN 0.868 nan 8.290 nan 0.000 0.543 160 N N 0.861 119.577 118.700 0.028 0.000 2.423 160 N HA 0.003 4.743 4.740 -0.000 0.000 0.275 160 N C 0.779 176.254 175.510 -0.058 0.000 1.283 160 N CA -0.052 52.997 53.050 -0.002 0.000 0.932 160 N CB 0.274 38.776 38.487 0.024 0.000 1.185 160 N HN 0.288 nan 8.380 nan 0.000 0.483 161 E N 2.516 122.684 120.200 -0.054 0.000 2.418 161 E HA -0.139 4.211 4.350 -0.000 0.000 0.197 161 E C 1.347 177.886 176.600 -0.102 0.000 1.026 161 E CA 0.268 56.623 56.400 -0.076 0.000 0.862 161 E CB 0.280 29.947 29.700 -0.055 0.000 0.799 161 E HN 0.612 nan 8.360 nan 0.000 0.518 162 L N -0.354 120.810 121.223 -0.099 0.000 2.127 162 L HA -0.077 4.263 4.340 -0.000 0.000 0.203 162 L C 2.063 178.830 176.870 -0.171 0.000 1.080 162 L CA 1.000 55.776 54.840 -0.108 0.000 0.768 162 L CB -0.064 41.951 42.059 -0.074 0.000 0.924 162 L HN -0.051 nan 8.230 nan 0.000 0.444 163 V N -0.559 119.213 119.914 -0.237 0.000 2.323 163 V HA -0.241 3.878 4.120 -0.000 0.000 0.244 163 V C 2.737 178.572 176.094 -0.432 0.000 1.041 163 V CA 1.766 63.832 62.300 -0.390 0.000 1.025 163 V CB -0.371 31.035 31.823 -0.695 0.000 0.656 163 V HN 0.442 nan 8.190 nan 0.000 0.451 164 R N 0.171 120.466 120.500 -0.341 0.000 2.094 164 R HA -0.190 4.150 4.340 -0.000 0.000 0.239 164 R C 2.445 178.554 176.300 -0.317 0.000 1.137 164 R CA 1.827 57.735 56.100 -0.320 0.000 0.943 164 R CB -0.394 29.787 30.300 -0.198 0.000 0.850 164 R HN 0.272 nan 8.270 nan 0.000 0.433 165 R N -0.387 119.973 120.500 -0.233 0.000 2.316 165 R HA -0.146 4.194 4.340 -0.000 0.000 0.232 165 R C 1.587 177.756 176.300 -0.219 0.000 1.137 165 R CA 1.053 57.038 56.100 -0.191 0.000 1.012 165 R CB -0.089 30.130 30.300 -0.135 0.000 0.859 165 R HN 0.383 nan 8.270 nan 0.000 0.474 166 A N -0.047 122.587 122.820 -0.310 0.000 1.919 166 A HA 0.176 4.496 4.320 -0.000 0.000 0.211 166 A C 2.116 179.431 177.584 -0.448 0.000 1.310 166 A CA 0.662 52.519 52.037 -0.299 0.000 0.651 166 A CB -0.552 18.321 19.000 -0.212 0.000 0.996 166 A HN 0.277 nan 8.150 nan 0.000 0.479 167 A N -0.309 121.962 122.820 -0.915 0.000 2.070 167 A HA -0.115 4.204 4.320 -0.000 0.000 0.220 167 A C 2.072 179.312 177.584 -0.573 0.000 1.159 167 A CA 1.499 52.946 52.037 -0.983 0.000 0.656 167 A CB -0.627 17.392 19.000 -1.635 0.000 0.800 167 A HN 0.532 nan 8.150 nan 0.000 0.453 168 R N 0.242 120.466 120.500 -0.460 0.000 2.227 168 R HA -0.250 4.090 4.340 -0.000 0.000 0.259 168 R C 1.517 177.670 176.300 -0.244 0.000 1.139 168 R CA 2.113 58.031 56.100 -0.303 0.000 0.969 168 R CB -0.391 29.768 30.300 -0.236 0.000 0.903 168 R HN 0.682 nan 8.270 nan 0.000 0.452 169 N N 0.284 118.852 118.700 -0.220 0.000 2.322 169 N HA 0.001 4.741 4.740 -0.000 0.000 0.216 169 N C -0.950 174.460 175.510 -0.166 0.000 1.144 169 N CA -0.162 52.793 53.050 -0.159 0.000 0.830 169 N CB 0.228 38.650 38.487 -0.109 0.000 1.034 169 N HN 0.006 nan 8.380 nan 0.000 0.484 170 L N 0.760 121.823 121.223 -0.268 0.000 2.343 170 L HA 0.409 4.749 4.340 -0.000 0.000 0.275 170 L C -1.341 175.369 176.870 -0.266 0.000 1.056 170 L CA -1.838 52.814 54.840 -0.312 0.000 0.804 170 L CB 1.502 43.182 42.059 -0.631 0.000 1.203 170 L HN -0.075 nan 8.230 nan 0.000 0.440 171 P HA -0.101 nan 4.420 nan 0.000 0.225 171 P C 0.072 177.451 177.300 0.133 0.000 1.148 171 P CA 0.982 64.118 63.100 0.060 0.000 0.779 171 P CB 0.088 31.901 31.700 0.189 0.000 0.780 172 W N -2.505 118.804 121.300 0.014 0.000 2.506 172 W HA 0.579 5.239 4.660 -0.000 0.000 0.394 172 W C -1.317 175.217 176.519 0.025 0.000 0.920 172 W CA -0.368 56.989 57.345 0.020 0.000 2.221 172 W CB -0.151 29.330 29.460 0.034 0.000 1.197 172 W HN -0.372 nan 8.180 nan 0.000 0.627 173 V N 2.236 121.971 119.914 -0.298 0.000 2.569 173 V HA 0.285 4.405 4.120 -0.000 0.000 0.301 173 V C -0.330 175.637 176.094 -0.210 0.000 1.044 173 V CA -0.721 61.397 62.300 -0.302 0.000 0.874 173 V CB 2.186 33.647 31.823 -0.603 0.000 1.002 173 V HN -0.138 nan 8.190 nan 0.000 0.424 174 V N 3.524 123.363 119.914 -0.124 0.000 2.318 174 V HA 0.320 4.440 4.120 -0.000 0.000 0.271 174 V C 0.674 176.694 176.094 -0.123 0.000 1.030 174 V CA -0.150 62.083 62.300 -0.111 0.000 0.844 174 V CB 1.205 32.983 31.823 -0.074 0.000 1.015 174 V HN 0.917 nan 8.190 nan 0.000 0.460 175 T N 5.188 119.644 114.554 -0.163 0.000 2.899 175 T HA 0.611 4.961 4.350 -0.000 0.000 0.295 175 T C -0.733 173.901 174.700 -0.111 0.000 1.033 175 T CA 0.055 62.051 62.100 -0.173 0.000 1.084 175 T CB 0.550 69.281 68.868 -0.229 0.000 0.979 175 T HN 0.543 nan 8.240 nan 0.000 0.532 176 L N 3.389 124.559 121.223 -0.089 0.000 2.705 176 L HA 0.646 4.986 4.340 -0.000 0.000 0.260 176 L C -0.303 176.547 176.870 -0.034 0.000 0.921 176 L CA -0.338 54.469 54.840 -0.055 0.000 0.948 176 L CB 0.897 42.933 42.059 -0.038 0.000 1.427 176 L HN 0.797 nan 8.230 nan 0.000 0.432 177 A N 6.376 129.178 122.820 -0.029 0.000 2.475 177 A HA 0.499 4.819 4.320 -0.000 0.000 0.239 177 A C -1.850 175.738 177.584 0.006 0.000 1.087 177 A CA 0.079 52.109 52.037 -0.011 0.000 0.779 177 A CB -0.378 18.614 19.000 -0.013 0.000 1.036 177 A HN 0.725 nan 8.150 nan 0.000 0.506 178 P HA -0.050 nan 4.420 nan 0.000 0.219 178 P C 0.588 177.911 177.300 0.037 0.000 1.154 178 P CA 1.087 64.211 63.100 0.040 0.000 0.826 178 P CB 0.145 31.884 31.700 0.066 0.000 0.795 179 E N 0.571 120.791 120.200 0.032 0.000 2.204 179 E HA -0.046 4.304 4.350 -0.000 0.000 0.195 179 E C 1.931 178.549 176.600 0.029 0.000 0.990 179 E CA 1.329 57.748 56.400 0.033 0.000 0.821 179 E CB -1.254 28.461 29.700 0.024 0.000 0.750 179 E HN 0.301 nan 8.360 nan 0.000 0.477 180 G N 0.283 109.094 108.800 0.018 0.000 3.678 180 G HA2 0.143 4.103 3.960 -0.000 0.000 0.287 180 G HA3 0.143 4.103 3.960 -0.000 0.000 0.287 180 G C -0.292 174.616 174.900 0.014 0.000 1.280 180 G CA -0.481 44.627 45.100 0.014 0.000 1.118 180 G HN 0.078 nan 8.290 nan 0.000 0.563 181 L N 2.601 123.834 121.223 0.016 0.000 2.404 181 L HA 0.263 4.603 4.340 -0.000 0.000 0.277 181 L C 0.448 177.330 176.870 0.019 0.000 1.184 181 L CA -0.914 53.923 54.840 -0.003 0.000 1.013 181 L CB -0.844 41.193 42.059 -0.037 0.000 1.318 181 L HN 0.401 nan 8.230 nan 0.000 0.435 182 N N 1.861 120.583 118.700 0.036 0.000 2.347 182 N HA 0.108 4.848 4.740 -0.000 0.000 0.253 182 N C 0.795 176.351 175.510 0.077 0.000 1.274 182 N CA -0.003 53.093 53.050 0.077 0.000 0.941 182 N CB 0.612 39.150 38.487 0.085 0.000 1.200 182 N HN 0.157 nan 8.380 nan 0.000 0.514 183 V N -1.606 118.381 119.914 0.122 0.000 3.471 183 V HA 0.088 4.208 4.120 -0.000 0.000 0.258 183 V C 1.440 177.617 176.094 0.138 0.000 1.192 183 V CA 0.496 62.861 62.300 0.108 0.000 1.116 183 V CB -1.319 30.577 31.823 0.122 0.000 0.792 183 V HN 0.667 nan 8.190 nan 0.000 0.459 184 Y N 2.200 122.512 120.300 0.020 0.000 2.109 184 Y HA -0.083 4.467 4.550 -0.000 0.000 0.285 184 Y C 2.170 178.073 175.900 0.005 0.000 1.131 184 Y CA 2.267 60.371 58.100 0.007 0.000 1.121 184 Y CB -0.521 37.926 38.460 -0.022 0.000 0.987 184 Y HN 0.333 nan 8.280 nan 0.000 0.495 185 D N 0.253 120.612 120.400 -0.069 0.000 2.221 185 D HA -0.176 4.464 4.640 -0.000 0.000 0.204 185 D C 2.238 178.470 176.300 -0.113 0.000 0.982 185 D CA 1.070 54.968 54.000 -0.169 0.000 0.857 185 D CB -0.101 40.668 40.800 -0.051 0.000 0.934 185 D HN 0.370 nan 8.370 nan 0.000 0.475 186 I N 0.535 121.073 120.570 -0.053 0.000 2.394 186 I HA -0.152 4.018 4.170 -0.000 0.000 0.251 186 I C 2.214 178.310 176.117 -0.035 0.000 1.136 186 I CA 0.641 61.919 61.300 -0.036 0.000 1.425 186 I CB -0.395 37.591 38.000 -0.022 0.000 1.079 186 I HN -0.089 nan 8.210 nan 0.000 0.425 187 V N 1.476 121.360 119.914 -0.051 0.000 2.500 187 V HA -0.129 3.991 4.120 -0.000 0.000 0.243 187 V C 2.433 178.476 176.094 -0.084 0.000 1.039 187 V CA 0.959 63.236 62.300 -0.039 0.000 1.053 187 V CB -0.631 31.196 31.823 0.007 0.000 0.695 187 V HN 0.390 nan 8.190 nan 0.000 0.463 188 R N 1.845 122.221 120.500 -0.206 0.000 2.193 188 R HA -0.059 4.281 4.340 -0.000 0.000 0.229 188 R C 1.098 177.334 176.300 -0.106 0.000 1.110 188 R CA 1.253 57.226 56.100 -0.212 0.000 0.988 188 R CB -1.045 29.006 30.300 -0.415 0.000 0.871 188 R HN 0.632 nan 8.270 nan 0.000 0.458 189 T N -2.113 112.395 114.554 -0.077 0.000 2.943 189 T HA 0.241 4.591 4.350 -0.000 0.000 0.284 189 T C 0.702 175.409 174.700 0.011 0.000 1.015 189 T CA -0.971 61.119 62.100 -0.017 0.000 1.042 189 T CB 2.510 71.375 68.868 -0.005 0.000 1.055 189 T HN 0.057 nan 8.240 nan 0.000 0.500 190 E N 0.806 121.030 120.200 0.040 0.000 2.042 190 E HA 0.060 4.410 4.350 -0.000 0.000 0.189 190 E C 0.651 177.283 176.600 0.054 0.000 0.974 190 E CA 0.627 57.054 56.400 0.045 0.000 0.806 190 E CB 0.209 29.939 29.700 0.050 0.000 0.769 190 E HN 0.525 nan 8.360 nan 0.000 0.451 191 R N 0.234 120.780 120.500 0.078 0.000 2.828 191 R HA 0.583 4.923 4.340 -0.000 0.000 0.264 191 R C -0.506 175.848 176.300 0.090 0.000 1.022 191 R CA -0.591 55.560 56.100 0.085 0.000 1.021 191 R CB 1.599 31.962 30.300 0.105 0.000 1.163 191 R HN -0.027 nan 8.270 nan 0.000 0.494 192 L N 0.443 121.720 121.223 0.089 0.000 2.303 192 L HA 0.744 5.084 4.340 -0.000 0.000 0.266 192 L C -1.244 175.699 176.870 0.121 0.000 1.011 192 L CA -1.106 53.787 54.840 0.089 0.000 0.818 192 L CB 2.366 44.465 42.059 0.067 0.000 1.326 192 L HN 0.291 nan 8.230 nan 0.000 0.435 193 V N 2.773 122.768 119.914 0.135 0.000 2.775 193 V HA 0.402 4.522 4.120 -0.000 0.000 0.295 193 V C -0.814 175.385 176.094 0.175 0.000 1.226 193 V CA -0.389 62.018 62.300 0.178 0.000 0.934 193 V CB 1.996 33.981 31.823 0.270 0.000 1.056 193 V HN 0.698 nan 8.190 nan 0.000 0.436 194 M N 2.746 122.440 119.600 0.157 0.000 2.619 194 M HA 0.595 5.075 4.480 -0.000 0.000 0.297 194 M C -1.085 175.294 176.300 0.132 0.000 1.229 194 M CA -0.841 54.563 55.300 0.174 0.000 0.860 194 M CB 2.261 35.003 32.600 0.237 0.000 1.741 194 M HN 0.442 nan 8.290 nan 0.000 0.462 195 D N 1.031 121.520 120.400 0.148 0.000 2.360 195 D HA 0.184 4.824 4.640 -0.000 0.000 0.242 195 D C 0.847 177.219 176.300 0.118 0.000 1.184 195 D CA -0.050 53.996 54.000 0.075 0.000 0.930 195 D CB 1.284 42.150 40.800 0.110 0.000 1.161 195 D HN 0.544 nan 8.370 nan 0.000 0.447 196 L N 0.551 121.815 121.223 0.068 0.000 2.023 196 L HA -0.141 4.199 4.340 -0.000 0.000 0.205 196 L C 1.749 178.750 176.870 0.219 0.000 1.073 196 L CA 0.971 55.903 54.840 0.154 0.000 0.745 196 L CB -0.192 41.924 42.059 0.096 0.000 0.900 196 L HN 0.470 nan 8.230 nan 0.000 0.435 197 D N -0.263 120.223 120.400 0.143 0.000 2.390 197 D HA -0.095 4.545 4.640 -0.000 0.000 0.235 197 D C 1.330 177.715 176.300 0.140 0.000 1.040 197 D CA 0.880 54.959 54.000 0.132 0.000 0.923 197 D CB 0.363 41.216 40.800 0.089 0.000 0.886 197 D HN 0.307 nan 8.370 nan 0.000 0.532 198 A N -0.024 122.907 122.820 0.185 0.000 1.984 198 A HA 0.097 4.417 4.320 -0.000 0.000 0.203 198 A C 1.678 179.426 177.584 0.272 0.000 1.292 198 A CA -0.185 51.965 52.037 0.188 0.000 0.782 198 A CB -1.017 18.088 19.000 0.175 0.000 0.924 198 A HN 0.312 nan 8.150 nan 0.000 0.475 199 W N 1.333 122.721 121.300 0.147 0.000 2.961 199 W HA 0.061 4.721 4.660 -0.000 0.000 0.240 199 W C 1.503 178.134 176.519 0.187 0.000 1.305 199 W CA 1.264 58.749 57.345 0.232 0.000 1.465 199 W CB 0.350 29.930 29.460 0.201 0.000 1.135 199 W HN 0.424 nan 8.180 nan 0.000 0.688 200 E N -0.718 119.592 120.200 0.183 0.000 2.251 200 E HA -0.105 4.245 4.350 -0.000 0.000 0.194 200 E C 2.053 178.636 176.600 -0.028 0.000 0.964 200 E CA 0.416 56.825 56.400 0.015 0.000 0.868 200 E CB -0.065 29.688 29.700 0.089 0.000 0.828 200 E HN 0.137 nan 8.360 nan 0.000 0.481 201 V N 1.245 121.192 119.914 0.055 0.000 2.626 201 V HA -0.179 3.941 4.120 -0.000 0.000 0.252 201 V C 1.897 178.030 176.094 0.065 0.000 1.067 201 V CA 1.357 63.688 62.300 0.051 0.000 1.081 201 V CB -0.496 31.374 31.823 0.078 0.000 0.686 201 V HN 0.268 nan 8.190 nan 0.000 0.468 202 F N 1.033 120.911 119.950 -0.121 0.000 2.118 202 F HA -0.041 4.486 4.527 -0.000 0.000 0.293 202 F C 2.299 177.934 175.800 -0.274 0.000 1.102 202 F CA 1.832 59.725 58.000 -0.178 0.000 1.247 202 F CB -0.849 38.033 39.000 -0.196 0.000 1.017 202 F HN 0.185 nan 8.300 nan 0.000 0.475 203 Q N 0.374 119.616 119.800 -0.929 0.000 2.096 203 Q HA -0.293 4.047 4.340 -0.000 0.000 0.208 203 Q C 2.166 177.851 176.000 -0.525 0.000 0.993 203 Q CA 1.861 57.065 55.803 -0.999 0.000 0.862 203 Q CB -0.678 27.566 28.738 -0.823 0.000 0.915 203 Q HN 0.469 nan 8.270 nan 0.000 0.416 204 N N 0.818 119.329 118.700 -0.314 0.000 2.137 204 N HA -0.182 4.558 4.740 -0.000 0.000 0.190 204 N C 1.463 176.899 175.510 -0.123 0.000 1.017 204 N CA 1.206 54.155 53.050 -0.167 0.000 0.859 204 N CB 0.043 38.476 38.487 -0.091 0.000 1.002 204 N HN 0.228 nan 8.380 nan 0.000 0.428 205 R N 0.319 120.764 120.500 -0.092 0.000 2.236 205 R HA 0.047 4.387 4.340 -0.000 0.000 0.208 205 R C 1.375 177.652 176.300 -0.038 0.000 1.036 205 R CA 0.599 56.694 56.100 -0.009 0.000 1.001 205 R CB -0.008 30.359 30.300 0.111 0.000 0.896 205 R HN 0.423 nan 8.270 nan 0.000 0.464 206 I N -3.202 117.274 120.570 -0.157 0.000 3.731 206 I HA 0.424 4.594 4.170 -0.000 0.000 0.341 206 I C -0.130 175.900 176.117 -0.144 0.000 1.532 206 I CA -0.466 60.750 61.300 -0.139 0.000 1.163 206 I CB 1.044 38.922 38.000 -0.204 0.000 1.339 206 I HN -0.133 nan 8.210 nan 0.000 0.449 207 G N 0.418 109.148 108.800 -0.117 0.000 2.354 207 G HA2 0.640 4.600 3.960 -0.000 0.000 0.285 207 G HA3 0.640 4.600 3.960 -0.000 0.000 0.285 207 G C -0.669 174.191 174.900 -0.066 0.000 1.390 207 G CA -0.161 44.880 45.100 -0.097 0.000 1.231 207 G HN 0.607 nan 8.290 nan 0.000 0.603 208 G N 0.000 108.771 108.800 -0.048 0.000 5.446 208 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 208 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 208 G CA 0.000 nan 45.100 nan 0.000 0.502 208 G HN 0.000 nan 8.290 nan 0.000 0.925