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 1isc_1_A DATA FIRST_RESID 1 DATA SEQUENCE SFELPALPYA KDALAPHISA ETIEYHYGKH HQTYVTNLNN LIKGTAFEGK DATA SEQUENCE SLEEIIRSSE GGVFNNAAQV WNHTFYWNCL APNAGGEPTG KVAEAIAASF DATA SEQUENCE GSFADFKAQF TDAAIKNFGS GWTWLVKNSD GKLAIVSTSN AGTPLTTDAT DATA SEQUENCE PLLTVDVWEH AYYIDYRNAR PGYLEHFWAL VNWEFVAKNL AA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.438 174.600 -0.271 0.000 1.055 1 S CA 0.000 58.107 58.200 -0.155 0.000 1.107 1 S CB 0.000 63.173 63.200 -0.045 0.000 0.593 2 F N 1.465 121.438 119.950 0.037 0.000 2.377 2 F HA 0.606 5.133 4.527 0.000 0.000 0.328 2 F C 1.080 176.891 175.800 0.018 0.000 1.094 2 F CA -0.349 57.675 58.000 0.039 0.000 1.093 2 F CB 0.866 39.900 39.000 0.056 0.000 1.214 2 F HN 0.512 nan 8.300 nan 0.000 0.518 3 E N 1.545 121.863 120.200 0.196 0.000 2.202 3 E HA 0.277 4.627 4.350 0.000 0.000 0.272 3 E C -1.131 175.509 176.600 0.067 0.000 0.951 3 E CA -1.106 55.348 56.400 0.090 0.000 0.813 3 E CB 2.444 32.180 29.700 0.060 0.000 1.151 3 E HN 0.382 nan 8.360 nan 0.000 0.398 4 L N 4.157 125.366 121.223 -0.022 0.000 2.369 4 L HA 0.249 4.590 4.340 0.000 0.000 0.279 4 L C -2.336 174.522 176.870 -0.019 0.000 1.108 4 L CA -1.179 53.590 54.840 -0.119 0.000 0.852 4 L CB 0.064 41.963 42.059 -0.266 0.000 1.169 4 L HN 0.195 nan 8.230 nan 0.000 0.452 5 P HA 0.226 nan 4.420 nan 0.000 0.268 5 P C -0.829 176.524 177.300 0.088 0.000 1.205 5 P CA -0.257 62.886 63.100 0.071 0.000 0.771 5 P CB 0.584 32.342 31.700 0.096 0.000 0.858 6 A N 3.469 126.299 122.820 0.016 0.000 2.483 6 A HA 0.160 4.480 4.320 0.000 0.000 0.238 6 A C 0.257 177.697 177.584 -0.239 0.000 1.070 6 A CA -0.295 51.707 52.037 -0.058 0.000 0.770 6 A CB -0.387 18.562 19.000 -0.084 0.000 1.008 6 A HN 0.581 nan 8.150 nan 0.000 0.497 7 L N 2.856 123.755 121.223 -0.539 0.000 2.456 7 L HA 0.175 4.515 4.340 0.000 0.000 0.272 7 L C -0.928 175.540 176.870 -0.670 0.000 1.189 7 L CA -1.121 53.212 54.840 -0.845 0.000 0.846 7 L CB 0.876 42.238 42.059 -1.161 0.000 1.111 7 L HN 0.643 nan 8.230 nan 0.000 0.475 8 P HA 0.035 nan 4.420 nan 0.000 0.255 8 P C -1.228 175.851 177.300 -0.368 0.000 1.301 8 P CA 0.505 63.325 63.100 -0.466 0.000 0.817 8 P CB -0.006 31.499 31.700 -0.325 0.000 1.259 9 Y N -3.105 117.089 120.300 -0.176 0.000 2.670 9 Y HA 0.713 5.263 4.550 0.000 0.000 0.334 9 Y C -0.322 175.476 175.900 -0.169 0.000 1.185 9 Y CA -2.445 55.569 58.100 -0.144 0.000 1.053 9 Y CB 0.038 38.424 38.460 -0.123 0.000 1.298 9 Y HN -0.101 nan 8.280 nan 0.000 0.459 10 A N 1.249 124.123 122.820 0.090 0.000 2.366 10 A HA 0.310 4.631 4.320 0.000 0.000 0.249 10 A C 0.895 178.503 177.584 0.040 0.000 1.084 10 A CA -0.460 51.582 52.037 0.008 0.000 0.794 10 A CB 0.321 19.324 19.000 0.006 0.000 1.034 10 A HN 0.864 nan 8.150 nan 0.000 0.491 11 K N 0.064 120.444 120.400 -0.033 0.000 2.280 11 K HA -0.121 4.199 4.320 0.000 0.000 0.202 11 K C 0.333 176.943 176.600 0.016 0.000 1.047 11 K CA 1.535 57.802 56.287 -0.035 0.000 0.942 11 K CB 0.011 32.481 32.500 -0.051 0.000 0.739 11 K HN 0.858 nan 8.250 nan 0.000 0.457 12 D N -0.453 119.956 120.400 0.015 0.000 2.340 12 D HA 0.037 4.678 4.640 0.000 0.000 0.217 12 D C 1.226 177.528 176.300 0.003 0.000 1.081 12 D CA 0.077 54.085 54.000 0.014 0.000 0.842 12 D CB 0.189 40.993 40.800 0.007 0.000 0.934 12 D HN -0.008 nan 8.370 nan 0.000 0.511 13 A N 0.502 123.321 122.820 -0.003 0.000 2.172 13 A HA 0.062 4.382 4.320 0.000 0.000 0.216 13 A C 2.030 179.545 177.584 -0.115 0.000 1.154 13 A CA 0.475 52.477 52.037 -0.057 0.000 0.701 13 A CB -0.490 18.474 19.000 -0.060 0.000 0.789 13 A HN 0.335 nan 8.150 nan 0.000 0.465 14 L N -0.919 120.247 121.223 -0.095 0.000 2.607 14 L HA 0.256 4.596 4.340 0.000 0.000 0.228 14 L C 1.203 178.110 176.870 0.062 0.000 1.123 14 L CA -0.140 54.675 54.840 -0.042 0.000 0.890 14 L CB -0.369 41.662 42.059 -0.046 0.000 1.103 14 L HN 0.326 nan 8.230 nan 0.000 0.468 15 A N 1.872 124.703 122.820 0.019 0.000 2.511 15 A HA 0.246 4.566 4.320 0.000 0.000 0.242 15 A C -1.118 176.408 177.584 -0.095 0.000 1.069 15 A CA -0.647 51.383 52.037 -0.012 0.000 0.763 15 A CB -0.206 18.787 19.000 -0.011 0.000 1.001 15 A HN 0.094 nan 8.150 nan 0.000 0.498 16 P HA 0.018 nan 4.420 nan 0.000 0.261 16 P C 0.491 177.732 177.300 -0.099 0.000 1.268 16 P CA 0.510 63.514 63.100 -0.160 0.000 0.833 16 P CB 0.136 31.745 31.700 -0.151 0.000 1.231 17 H N 0.513 119.704 119.070 0.201 0.000 2.357 17 H HA 0.154 4.711 4.556 0.000 0.000 0.301 17 H C 1.020 176.541 175.328 0.323 0.000 1.082 17 H CA 0.918 57.164 56.048 0.330 0.000 1.342 17 H CB 0.255 30.190 29.762 0.289 0.000 1.389 17 H HN 0.218 nan 8.280 nan 0.000 0.511 18 I N 1.605 122.377 120.570 0.338 0.000 2.478 18 I HA 0.073 4.243 4.170 0.000 0.000 0.287 18 I C 0.164 176.403 176.117 0.203 0.000 1.042 18 I CA -0.640 60.866 61.300 0.342 0.000 1.067 18 I CB 2.011 40.261 38.000 0.415 0.000 1.233 18 I HN 0.060 nan 8.210 nan 0.000 0.431 19 S N 4.455 120.244 115.700 0.149 0.000 2.600 19 S HA 0.342 4.813 4.470 0.000 0.000 0.265 19 S C 1.283 175.954 174.600 0.118 0.000 1.325 19 S CA 0.020 58.275 58.200 0.092 0.000 1.002 19 S CB 1.604 64.833 63.200 0.048 0.000 0.921 19 S HN 0.733 nan 8.310 nan 0.000 0.554 20 A N 0.408 123.276 122.820 0.080 0.000 1.972 20 A HA -0.095 4.225 4.320 0.000 0.000 0.219 20 A C 2.144 179.794 177.584 0.111 0.000 1.169 20 A CA 1.659 53.742 52.037 0.077 0.000 0.635 20 A CB -1.099 17.927 19.000 0.044 0.000 0.810 20 A HN 1.007 nan 8.150 nan 0.000 0.446 21 E N -0.743 119.535 120.200 0.129 0.000 2.072 21 E HA -0.149 4.201 4.350 0.000 0.000 0.191 21 E C 1.923 178.708 176.600 0.309 0.000 0.985 21 E CA 1.563 58.086 56.400 0.204 0.000 0.801 21 E CB -0.128 29.682 29.700 0.183 0.000 0.750 21 E HN 0.543 nan 8.360 nan 0.000 0.452 22 T N 1.597 116.309 114.554 0.263 0.000 2.746 22 T HA -0.133 4.217 4.350 0.000 0.000 0.267 22 T C 1.792 176.740 174.700 0.413 0.000 1.039 22 T CA 1.055 63.356 62.100 0.336 0.000 1.142 22 T CB -0.056 69.002 68.868 0.318 0.000 0.866 22 T HN 0.172 nan 8.240 nan 0.000 0.444 23 I N 1.346 122.103 120.570 0.312 0.000 2.226 23 I HA -0.097 4.074 4.170 0.000 0.000 0.245 23 I C 2.546 178.790 176.117 0.211 0.000 1.100 23 I CA 1.234 62.674 61.300 0.235 0.000 1.374 23 I CB -1.181 36.855 38.000 0.059 0.000 1.057 23 I HN 0.404 nan 8.210 nan 0.000 0.413 24 E N 0.375 120.663 120.200 0.146 0.000 2.085 24 E HA -0.256 4.094 4.350 0.000 0.000 0.194 24 E C 2.293 178.866 176.600 -0.045 0.000 0.994 24 E CA 1.725 58.133 56.400 0.014 0.000 0.801 24 E CB -0.055 29.608 29.700 -0.062 0.000 0.743 24 E HN 0.489 nan 8.360 nan 0.000 0.453 25 Y N -1.001 119.403 120.300 0.173 0.000 2.231 25 Y HA -0.073 4.477 4.550 0.001 0.000 0.294 25 Y C 2.407 178.512 175.900 0.343 0.000 1.120 25 Y CA 1.611 59.827 58.100 0.193 0.000 1.141 25 Y CB -0.508 38.059 38.460 0.179 0.000 1.022 25 Y HN 0.212 nan 8.280 nan 0.000 0.523 26 H N -1.837 117.507 119.070 0.458 0.000 2.326 26 H HA -0.243 4.314 4.556 0.001 0.000 0.301 26 H C 1.962 177.609 175.328 0.532 0.000 1.081 26 H CA 1.682 57.996 56.048 0.444 0.000 1.334 26 H CB -0.085 30.047 29.762 0.616 0.000 1.385 26 H HN 0.382 nan 8.280 nan 0.000 0.504 27 Y N 0.122 120.672 120.300 0.417 0.000 2.201 27 Y HA 0.091 4.641 4.550 0.000 0.000 0.292 27 Y C 2.564 178.516 175.900 0.087 0.000 1.119 27 Y CA 1.356 59.576 58.100 0.200 0.000 1.127 27 Y CB -0.526 37.723 38.460 -0.352 0.000 1.019 27 Y HN 0.159 nan 8.280 nan 0.000 0.514 28 G N -0.099 108.692 108.800 -0.016 0.000 2.448 28 G HA2 -0.112 3.848 3.960 0.000 0.000 0.218 28 G HA3 -0.112 3.848 3.960 0.000 0.000 0.218 28 G C 1.496 176.288 174.900 -0.180 0.000 1.135 28 G CA 0.794 45.792 45.100 -0.170 0.000 0.784 28 G HN 0.373 nan 8.290 nan 0.000 0.543 29 K N -1.342 118.999 120.400 -0.098 0.000 2.312 29 K HA 0.193 4.513 4.320 0.000 0.000 0.206 29 K C 2.079 178.566 176.600 -0.188 0.000 1.121 29 K CA -0.178 56.017 56.287 -0.154 0.000 0.923 29 K CB -0.077 32.335 32.500 -0.147 0.000 1.162 29 K HN 0.156 nan 8.250 nan 0.000 0.478 30 H N 0.379 119.373 119.070 -0.125 0.000 2.299 30 H HA -0.112 4.444 4.556 0.000 0.000 0.302 30 H C 2.100 177.265 175.328 -0.272 0.000 1.078 30 H CA 1.700 57.578 56.048 -0.284 0.000 1.323 30 H CB -0.111 29.447 29.762 -0.340 0.000 1.381 30 H HN 0.351 nan 8.280 nan 0.000 0.498 31 H N 0.392 119.431 119.070 -0.052 0.000 2.389 31 H HA -0.149 4.407 4.556 0.000 0.000 0.299 31 H C 2.496 177.773 175.328 -0.086 0.000 1.081 31 H CA 1.041 57.071 56.048 -0.029 0.000 1.345 31 H CB 0.463 30.275 29.762 0.083 0.000 1.393 31 H HN 0.171 nan 8.280 nan 0.000 0.520 32 Q N 0.378 120.075 119.800 -0.172 0.000 2.096 32 Q HA -0.117 4.224 4.340 0.000 0.000 0.204 32 Q C 2.203 178.119 176.000 -0.140 0.000 0.982 32 Q CA 2.356 58.027 55.803 -0.221 0.000 0.850 32 Q CB -0.472 28.108 28.738 -0.262 0.000 0.901 32 Q HN 0.358 nan 8.270 nan 0.000 0.422 33 T N -0.108 114.332 114.554 -0.190 0.000 2.788 33 T HA -0.142 4.208 4.350 0.000 0.000 0.268 33 T C 1.126 175.740 174.700 -0.144 0.000 1.044 33 T CA 1.464 63.438 62.100 -0.212 0.000 1.139 33 T CB -0.423 68.243 68.868 -0.337 0.000 0.867 33 T HN 0.338 nan 8.240 nan 0.000 0.454 34 Y N 0.938 121.222 120.300 -0.026 0.000 2.224 34 Y HA -0.063 4.487 4.550 0.000 0.000 0.289 34 Y C 2.521 178.423 175.900 0.004 0.000 1.146 34 Y CA -0.040 58.059 58.100 -0.001 0.000 1.182 34 Y CB -1.003 37.470 38.460 0.021 0.000 0.983 34 Y HN 0.032 nan 8.280 nan 0.000 0.524 35 V N -0.913 119.087 119.914 0.143 0.000 2.307 35 V HA -0.276 3.844 4.120 0.000 0.000 0.245 35 V C 2.196 178.335 176.094 0.076 0.000 1.045 35 V CA 2.353 64.707 62.300 0.091 0.000 1.024 35 V CB -1.096 30.746 31.823 0.031 0.000 0.651 35 V HN 0.399 nan 8.190 nan 0.000 0.449 36 T N 0.261 114.832 114.554 0.029 0.000 2.684 36 T HA -0.222 4.129 4.350 0.000 0.000 0.267 36 T C 1.692 176.415 174.700 0.039 0.000 1.036 36 T CA 2.128 64.239 62.100 0.020 0.000 1.148 36 T CB -0.529 68.326 68.868 -0.022 0.000 0.863 36 T HN 0.598 nan 8.240 nan 0.000 0.436 37 N N 0.633 119.357 118.700 0.041 0.000 2.188 37 N HA -0.031 4.709 4.740 0.000 0.000 0.184 37 N C 1.765 177.319 175.510 0.073 0.000 1.018 37 N CA 0.547 53.629 53.050 0.054 0.000 0.858 37 N CB -0.187 38.339 38.487 0.065 0.000 0.989 37 N HN 0.133 nan 8.380 nan 0.000 0.426 38 L N 1.749 123.025 121.223 0.088 0.000 2.056 38 L HA -0.069 4.271 4.340 0.000 0.000 0.207 38 L C 1.583 178.529 176.870 0.127 0.000 1.078 38 L CA 1.640 56.529 54.840 0.081 0.000 0.749 38 L CB -0.621 41.469 42.059 0.052 0.000 0.901 38 L HN 0.099 nan 8.230 nan 0.000 0.433 39 N N 0.242 119.031 118.700 0.148 0.000 2.104 39 N HA -0.182 4.558 4.740 0.000 0.000 0.190 39 N C 1.596 177.165 175.510 0.100 0.000 1.024 39 N CA 1.427 54.565 53.050 0.147 0.000 0.853 39 N CB -0.569 37.988 38.487 0.116 0.000 1.008 39 N HN 0.432 nan 8.380 nan 0.000 0.424 40 N N 0.832 119.578 118.700 0.076 0.000 2.142 40 N HA -0.022 4.718 4.740 0.000 0.000 0.186 40 N C 1.849 177.400 175.510 0.068 0.000 1.023 40 N CA 0.495 53.581 53.050 0.060 0.000 0.852 40 N CB -0.335 38.178 38.487 0.045 0.000 0.998 40 N HN 0.278 nan 8.380 nan 0.000 0.424 41 L N 0.871 122.138 121.223 0.072 0.000 2.217 41 L HA 0.024 4.365 4.340 0.000 0.000 0.211 41 L C 1.982 178.913 176.870 0.101 0.000 1.107 41 L CA 0.667 55.551 54.840 0.073 0.000 0.783 41 L CB -0.278 41.812 42.059 0.051 0.000 0.919 41 L HN 0.205 nan 8.230 nan 0.000 0.442 42 I N -3.596 117.049 120.570 0.124 0.000 3.860 42 I HA 0.061 4.231 4.170 0.000 0.000 0.319 42 I C 1.082 177.294 176.117 0.158 0.000 1.279 42 I CA -0.210 61.201 61.300 0.185 0.000 1.220 42 I CB -0.103 38.036 38.000 0.232 0.000 1.027 42 I HN -0.046 nan 8.210 nan 0.000 0.428 43 K N 2.721 123.188 120.400 0.112 0.000 2.472 43 K HA 0.169 4.489 4.320 0.000 0.000 0.280 43 K C 1.174 177.820 176.600 0.077 0.000 1.028 43 K CA 1.218 57.553 56.287 0.080 0.000 1.045 43 K CB 0.070 32.607 32.500 0.061 0.000 0.902 43 K HN 0.557 nan 8.250 nan 0.000 0.478 44 G N 2.495 111.334 108.800 0.064 0.000 2.148 44 G HA2 -0.286 3.674 3.960 0.000 0.000 0.254 44 G HA3 -0.286 3.674 3.960 0.000 0.000 0.254 44 G C 0.131 175.067 174.900 0.060 0.000 0.981 44 G CA 0.680 45.812 45.100 0.052 0.000 0.670 44 G HN 0.811 nan 8.290 nan 0.000 0.528 45 T N -3.713 110.895 114.554 0.090 0.000 2.938 45 T HA 0.802 5.152 4.350 0.000 0.000 0.285 45 T C 1.524 176.245 174.700 0.036 0.000 1.028 45 T CA 0.349 62.504 62.100 0.091 0.000 1.005 45 T CB 1.747 70.743 68.868 0.215 0.000 1.157 45 T HN 1.315 nan 8.240 nan 0.000 0.550 46 A N -0.329 122.443 122.820 -0.080 0.000 2.119 46 A HA 0.195 4.515 4.320 0.000 0.000 0.217 46 A C 1.601 179.086 177.584 -0.164 0.000 1.153 46 A CA 0.575 52.517 52.037 -0.159 0.000 0.692 46 A CB -1.157 17.681 19.000 -0.270 0.000 0.799 46 A HN 0.738 nan 8.150 nan 0.000 0.458 47 F N 0.320 120.307 119.950 0.063 0.000 2.407 47 F HA 0.072 4.599 4.527 0.000 0.000 0.299 47 F C 1.219 177.079 175.800 0.100 0.000 1.097 47 F CA 0.535 58.588 58.000 0.088 0.000 1.422 47 F CB -0.215 38.847 39.000 0.103 0.000 1.067 47 F HN 0.278 nan 8.300 nan 0.000 0.539 48 E N -0.134 120.202 120.200 0.226 0.000 2.376 48 E HA 0.301 4.652 4.350 0.000 0.000 0.266 48 E C 1.204 177.851 176.600 0.078 0.000 1.009 48 E CA 0.764 57.247 56.400 0.138 0.000 0.902 48 E CB 0.240 29.994 29.700 0.089 0.000 0.972 48 E HN 0.406 nan 8.360 nan 0.000 0.439 49 G N 3.779 112.597 108.800 0.030 0.000 2.195 49 G HA2 -0.283 3.677 3.960 0.000 0.000 0.246 49 G HA3 -0.283 3.677 3.960 0.000 0.000 0.246 49 G C 0.070 175.007 174.900 0.062 0.000 0.984 49 G CA 0.368 45.475 45.100 0.011 0.000 0.633 49 G HN 0.516 nan 8.290 nan 0.000 0.525 50 K N 1.047 121.531 120.400 0.141 0.000 2.090 50 K HA 0.592 4.912 4.320 0.000 0.000 0.250 50 K C 1.043 177.804 176.600 0.268 0.000 1.004 50 K CA 0.120 56.516 56.287 0.181 0.000 0.919 50 K CB 1.070 33.703 32.500 0.223 0.000 1.045 50 K HN 0.412 nan 8.250 nan 0.000 0.471 51 S N 0.537 116.384 115.700 0.246 0.000 2.624 51 S HA 0.063 4.534 4.470 0.000 0.000 0.263 51 S C 1.060 175.851 174.600 0.318 0.000 1.287 51 S CA -0.651 57.736 58.200 0.311 0.000 0.990 51 S CB 0.663 63.986 63.200 0.207 0.000 0.950 51 S HN 0.557 nan 8.310 nan 0.000 0.561 52 L N 0.934 122.328 121.223 0.284 0.000 2.046 52 L HA -0.001 4.339 4.340 0.000 0.000 0.208 52 L C 2.319 179.176 176.870 -0.022 0.000 1.077 52 L CA 1.961 56.802 54.840 0.003 0.000 0.747 52 L CB -1.262 40.778 42.059 -0.032 0.000 0.896 52 L HN 0.831 nan 8.230 nan 0.000 0.432 53 E N -0.361 119.841 120.200 0.005 0.000 2.106 53 E HA -0.190 4.160 4.350 0.000 0.000 0.192 53 E C 2.125 178.691 176.600 -0.056 0.000 0.984 53 E CA 1.363 57.688 56.400 -0.124 0.000 0.806 53 E CB -0.142 29.504 29.700 -0.090 0.000 0.750 53 E HN 0.557 nan 8.360 nan 0.000 0.458 54 E N 0.133 120.357 120.200 0.039 0.000 2.072 54 E HA -0.136 4.214 4.350 0.000 0.000 0.191 54 E C 2.062 178.733 176.600 0.119 0.000 0.985 54 E CA 0.827 57.273 56.400 0.076 0.000 0.801 54 E CB -0.116 29.651 29.700 0.113 0.000 0.750 54 E HN 0.265 nan 8.360 nan 0.000 0.452 55 I N 0.941 121.593 120.570 0.136 0.000 2.179 55 I HA -0.284 3.886 4.170 0.000 0.000 0.242 55 I C 2.337 178.475 176.117 0.035 0.000 1.088 55 I CA 1.108 62.490 61.300 0.136 0.000 1.357 55 I CB -0.244 37.788 38.000 0.054 0.000 1.051 55 I HN 0.110 nan 8.210 nan 0.000 0.409 56 I N 0.378 120.916 120.570 -0.052 0.000 2.264 56 I HA -0.278 3.893 4.170 0.000 0.000 0.248 56 I C 2.458 178.633 176.117 0.096 0.000 1.111 56 I CA 1.459 62.727 61.300 -0.052 0.000 1.382 56 I CB -0.343 37.504 38.000 -0.255 0.000 1.060 56 I HN 0.151 nan 8.210 nan 0.000 0.418 57 R N 0.114 120.630 120.500 0.027 0.000 2.275 57 R HA 0.001 4.341 4.340 0.000 0.000 0.199 57 R C 1.757 178.098 176.300 0.069 0.000 0.989 57 R CA 1.160 57.276 56.100 0.027 0.000 1.016 57 R CB 0.015 30.304 30.300 -0.018 0.000 0.918 57 R HN 0.409 nan 8.270 nan 0.000 0.473 58 S N -1.375 114.408 115.700 0.138 0.000 2.603 58 S HA 0.120 4.590 4.470 0.000 0.000 0.232 58 S C 0.476 175.231 174.600 0.258 0.000 1.016 58 S CA -0.579 57.730 58.200 0.181 0.000 0.976 58 S CB 0.561 63.891 63.200 0.217 0.000 0.921 58 S HN 0.117 nan 8.310 nan 0.000 0.516 59 S N 1.104 116.932 115.700 0.214 0.000 2.726 59 S HA 0.818 5.288 4.470 0.000 0.000 0.308 59 S C -0.654 174.002 174.600 0.093 0.000 1.115 59 S CA -0.745 57.553 58.200 0.163 0.000 0.965 59 S CB 1.689 64.818 63.200 -0.119 0.000 1.145 59 S HN 0.625 nan 8.310 nan 0.000 0.532 60 E N -1.003 119.239 120.200 0.069 0.000 2.460 60 E HA 0.695 5.046 4.350 0.000 0.000 0.277 60 E C 0.363 177.015 176.600 0.086 0.000 1.010 60 E CA -1.056 55.340 56.400 -0.006 0.000 0.838 60 E CB 0.448 30.108 29.700 -0.067 0.000 1.448 60 E HN 1.411 nan 8.360 nan 0.000 0.462 61 G N -0.364 108.486 108.800 0.083 0.000 2.539 61 G HA2 -0.305 3.655 3.960 0.000 0.000 0.256 61 G HA3 -0.305 3.655 3.960 0.000 0.000 0.256 61 G C 0.810 175.799 174.900 0.148 0.000 1.233 61 G CA 0.419 45.582 45.100 0.105 0.000 0.936 61 G HN 1.118 nan 8.290 nan 0.000 0.571 62 G N -1.008 107.854 108.800 0.104 0.000 2.422 62 G HA2 0.124 4.085 3.960 0.000 0.000 0.218 62 G HA3 0.124 4.085 3.960 0.000 0.000 0.218 62 G C 1.881 176.813 174.900 0.052 0.000 1.140 62 G CA 2.312 47.469 45.100 0.095 0.000 0.775 62 G HN 1.268 nan 8.290 nan 0.000 0.545 63 V N 0.316 120.227 119.914 -0.004 0.000 2.295 63 V HA -0.127 3.993 4.120 0.000 0.000 0.246 63 V C 2.292 178.317 176.094 -0.116 0.000 1.049 63 V CA 1.883 64.106 62.300 -0.127 0.000 1.024 63 V CB -0.602 31.011 31.823 -0.350 0.000 0.648 63 V HN 0.400 nan 8.190 nan 0.000 0.447 64 F N 1.826 121.685 119.950 -0.152 0.000 2.069 64 F HA -0.208 4.319 4.527 0.000 0.000 0.298 64 F C 2.355 178.117 175.800 -0.064 0.000 1.113 64 F CA 2.138 60.069 58.000 -0.115 0.000 1.214 64 F CB -0.454 38.501 39.000 -0.076 0.000 0.978 64 F HN 0.187 nan 8.300 nan 0.000 0.474 65 N N 0.808 119.526 118.700 0.031 0.000 2.104 65 N HA -0.201 4.539 4.740 0.000 0.000 0.190 65 N C 1.420 176.845 175.510 -0.141 0.000 1.024 65 N CA 1.849 54.891 53.050 -0.014 0.000 0.853 65 N CB -0.828 37.769 38.487 0.183 0.000 1.008 65 N HN 0.457 nan 8.380 nan 0.000 0.424 66 N N 0.425 119.084 118.700 -0.068 0.000 2.171 66 N HA 0.037 4.777 4.740 0.000 0.000 0.184 66 N C 1.747 177.157 175.510 -0.168 0.000 1.021 66 N CA 1.154 54.184 53.050 -0.034 0.000 0.854 66 N CB -0.139 38.390 38.487 0.070 0.000 0.994 66 N HN 0.201 nan 8.380 nan 0.000 0.426 67 A N 0.976 123.650 122.820 -0.242 0.000 1.877 67 A HA -0.019 4.302 4.320 0.000 0.000 0.216 67 A C 2.281 179.666 177.584 -0.331 0.000 1.186 67 A CA 1.817 53.676 52.037 -0.296 0.000 0.620 67 A CB -1.110 17.699 19.000 -0.318 0.000 0.822 67 A HN 0.326 nan 8.150 nan 0.000 0.443 68 A N -1.248 121.249 122.820 -0.539 0.000 1.902 68 A HA -0.191 4.130 4.320 0.000 0.000 0.217 68 A C 2.125 179.515 177.584 -0.323 0.000 1.181 68 A CA 1.676 53.392 52.037 -0.534 0.000 0.623 68 A CB -0.505 17.933 19.000 -0.937 0.000 0.818 68 A HN 0.507 nan 8.150 nan 0.000 0.443 69 Q N -0.297 119.274 119.800 -0.381 0.000 2.170 69 Q HA -0.098 4.242 4.340 0.000 0.000 0.203 69 Q C 2.328 178.217 176.000 -0.185 0.000 0.976 69 Q CA 1.460 57.018 55.803 -0.408 0.000 0.858 69 Q CB -0.672 27.367 28.738 -1.165 0.000 0.907 69 Q HN 0.504 nan 8.270 nan 0.000 0.433 70 V N -0.371 119.486 119.914 -0.095 0.000 2.295 70 V HA -0.244 3.876 4.120 0.000 0.000 0.246 70 V C 1.866 178.057 176.094 0.163 0.000 1.049 70 V CA 1.937 64.322 62.300 0.141 0.000 1.024 70 V CB -0.661 31.203 31.823 0.068 0.000 0.648 70 V HN 0.453 nan 8.190 nan 0.000 0.447 71 W N 1.201 122.446 121.300 -0.092 0.000 2.379 71 W HA -0.151 4.509 4.660 0.000 0.000 0.307 71 W C 2.421 178.902 176.519 -0.062 0.000 1.200 71 W CA 1.750 59.063 57.345 -0.053 0.000 1.297 71 W CB -0.246 29.133 29.460 -0.135 0.000 1.140 71 W HN 0.231 nan 8.180 nan 0.000 0.507 72 N N -0.512 118.239 118.700 0.085 0.000 2.104 72 N HA -0.207 4.533 4.740 0.000 0.000 0.190 72 N C 1.283 176.529 175.510 -0.440 0.000 1.024 72 N CA 2.073 54.941 53.050 -0.303 0.000 0.853 72 N CB -0.992 36.889 38.487 -1.010 0.000 1.008 72 N HN 0.343 nan 8.380 nan 0.000 0.424 73 H N -0.478 118.373 119.070 -0.365 0.000 2.395 73 H HA 0.098 4.654 4.556 0.000 0.000 0.299 73 H C 1.910 177.021 175.328 -0.361 0.000 1.070 73 H CA 1.423 57.193 56.048 -0.463 0.000 1.356 73 H CB -0.307 28.941 29.762 -0.857 0.000 1.401 73 H HN 0.128 nan 8.280 nan 0.000 0.524 74 T N 0.500 115.069 114.554 0.026 0.000 2.746 74 T HA -0.187 4.164 4.350 0.000 0.000 0.267 74 T C 1.718 176.392 174.700 -0.043 0.000 1.039 74 T CA 1.326 63.539 62.100 0.188 0.000 1.142 74 T CB -0.453 68.488 68.868 0.121 0.000 0.866 74 T HN 0.243 nan 8.240 nan 0.000 0.444 75 F N 0.662 120.387 119.950 -0.375 0.000 2.102 75 F HA -0.110 4.417 4.527 0.000 0.000 0.298 75 F C 2.180 177.904 175.800 -0.125 0.000 1.105 75 F CA 1.089 58.912 58.000 -0.295 0.000 1.239 75 F CB -0.458 38.260 39.000 -0.470 0.000 0.991 75 F HN 0.169 nan 8.300 nan 0.000 0.474 76 Y N -0.488 119.750 120.300 -0.103 0.000 2.128 76 Y HA -0.293 4.257 4.550 0.000 0.000 0.284 76 Y C 1.982 177.741 175.900 -0.235 0.000 1.154 76 Y CA 1.916 59.905 58.100 -0.185 0.000 1.149 76 Y CB -1.132 37.151 38.460 -0.296 0.000 0.976 76 Y HN 0.182 nan 8.280 nan 0.000 0.505 77 W N 0.491 121.752 121.300 -0.065 0.000 2.374 77 W HA -0.162 4.498 4.660 0.000 0.000 0.288 77 W C 2.128 178.488 176.519 -0.265 0.000 1.218 77 W CA 1.098 58.348 57.345 -0.159 0.000 1.245 77 W CB -0.480 28.929 29.460 -0.084 0.000 1.126 77 W HN 0.107 nan 8.180 nan 0.000 0.545 78 N N -1.018 117.485 118.700 -0.328 0.000 2.409 78 N HA -0.087 4.654 4.740 0.000 0.000 0.179 78 N C 1.175 176.179 175.510 -0.843 0.000 1.032 78 N CA 0.804 53.377 53.050 -0.795 0.000 0.898 78 N CB -0.242 37.293 38.487 -1.587 0.000 0.971 78 N HN 0.044 nan 8.380 nan 0.000 0.441 79 C N 0.669 119.647 119.300 -0.536 0.000 2.522 79 C HA 0.163 4.623 4.460 0.000 0.000 0.271 79 C C 0.695 175.503 174.990 -0.303 0.000 1.425 79 C CA -0.019 58.842 59.018 -0.262 0.000 1.751 79 C CB -1.362 26.314 27.740 -0.106 0.000 1.775 79 C HN 0.276 nan 8.230 nan 0.000 0.557 80 L N 0.309 121.370 121.223 -0.270 0.000 2.342 80 L HA 0.791 5.131 4.340 0.000 0.000 0.271 80 L C -0.163 176.554 176.870 -0.256 0.000 1.008 80 L CA -0.197 54.463 54.840 -0.300 0.000 0.818 80 L CB 1.309 43.206 42.059 -0.271 0.000 1.296 80 L HN 0.032 nan 8.230 nan 0.000 0.427 81 A N 2.341 124.959 122.820 -0.336 0.000 2.604 81 A HA 0.823 5.143 4.320 0.000 0.000 0.295 81 A C -2.897 174.508 177.584 -0.298 0.000 1.067 81 A CA -1.124 50.723 52.037 -0.318 0.000 0.683 81 A CB 1.799 20.717 19.000 -0.137 0.000 1.281 81 A HN 0.411 nan 8.150 nan 0.000 0.407 82 P HA 0.206 nan 4.420 nan 0.000 0.272 82 P C -0.346 176.905 177.300 -0.082 0.000 1.230 82 P CA 0.282 63.295 63.100 -0.145 0.000 0.788 82 P CB 0.115 31.742 31.700 -0.121 0.000 0.949 83 N N -1.554 117.119 118.700 -0.044 0.000 2.740 83 N HA -0.130 4.610 4.740 0.000 0.000 0.248 83 N C 0.099 175.594 175.510 -0.024 0.000 1.062 83 N CA 0.665 53.702 53.050 -0.022 0.000 0.704 83 N CB -1.517 36.962 38.487 -0.012 0.000 0.968 83 N HN 0.680 nan 8.380 nan 0.000 0.547 84 A N -0.576 122.216 122.820 -0.046 0.000 4.069 84 A HA 0.990 5.311 4.320 0.000 0.000 0.188 84 A C 1.034 178.600 177.584 -0.030 0.000 0.718 84 A CA 0.217 52.233 52.037 -0.035 0.000 0.753 84 A CB 0.232 19.175 19.000 -0.095 0.000 1.566 84 A HN 1.178 nan 8.150 nan 0.000 0.836 85 G N -1.889 106.877 108.800 -0.056 0.000 2.593 85 G HA2 0.475 4.435 3.960 0.000 0.000 0.237 85 G HA3 0.475 4.435 3.960 0.000 0.000 0.237 85 G C 1.465 176.492 174.900 0.213 0.000 1.312 85 G CA 0.786 45.888 45.100 0.005 0.000 0.896 85 G HN 3.039 nan 8.290 nan 0.000 0.574 86 G N -1.329 107.583 108.800 0.187 0.000 2.645 86 G HA2 0.111 4.071 3.960 0.000 0.000 0.239 86 G HA3 0.111 4.071 3.960 0.000 0.000 0.239 86 G C -0.090 174.840 174.900 0.051 0.000 1.331 86 G CA 0.742 45.910 45.100 0.113 0.000 0.890 86 G HN 1.435 nan 8.290 nan 0.000 0.572 87 E N 1.805 121.835 120.200 -0.282 0.000 2.266 87 E HA 0.393 4.743 4.350 0.000 0.000 0.277 87 E C -1.809 174.250 176.600 -0.902 0.000 1.018 87 E CA -1.271 54.631 56.400 -0.829 0.000 0.840 87 E CB 1.486 30.790 29.700 -0.661 0.000 1.082 87 E HN 0.443 nan 8.360 nan 0.000 0.395 88 P HA 0.022 nan 4.420 nan 0.000 0.272 88 P C -0.397 176.520 177.300 -0.639 0.000 1.240 88 P CA -0.139 62.211 63.100 -1.249 0.000 0.791 88 P CB 0.900 31.637 31.700 -1.605 0.000 0.978 89 T N -3.610 110.702 114.554 -0.403 0.000 2.831 89 T HA 0.673 5.023 4.350 0.000 0.000 0.287 89 T C 0.469 175.063 174.700 -0.176 0.000 1.070 89 T CA 0.045 61.997 62.100 -0.245 0.000 1.010 89 T CB 1.111 69.875 68.868 -0.173 0.000 1.264 89 T HN 0.785 nan 8.240 nan 0.000 0.532 90 G N 1.148 109.878 108.800 -0.118 0.000 2.539 90 G HA2 -0.236 3.724 3.960 0.000 0.000 0.256 90 G HA3 -0.236 3.724 3.960 0.000 0.000 0.256 90 G C 0.660 175.516 174.900 -0.075 0.000 1.233 90 G CA 0.325 45.378 45.100 -0.078 0.000 0.936 90 G HN 0.843 nan 8.290 nan 0.000 0.571 91 K N -0.177 120.193 120.400 -0.050 0.000 2.097 91 K HA 0.033 4.354 4.320 0.000 0.000 0.205 91 K C 2.815 179.389 176.600 -0.044 0.000 1.050 91 K CA 1.579 57.845 56.287 -0.035 0.000 0.938 91 K CB -0.805 31.686 32.500 -0.015 0.000 0.718 91 K HN 0.382 nan 8.250 nan 0.000 0.442 92 V N 1.817 121.697 119.914 -0.057 0.000 2.295 92 V HA -0.246 3.874 4.120 0.000 0.000 0.246 92 V C 2.536 178.548 176.094 -0.137 0.000 1.049 92 V CA 2.019 64.277 62.300 -0.071 0.000 1.024 92 V CB -0.848 30.936 31.823 -0.065 0.000 0.648 92 V HN 0.296 nan 8.190 nan 0.000 0.447 93 A N -0.343 122.357 122.820 -0.199 0.000 1.908 93 A HA -0.269 4.051 4.320 0.000 0.000 0.218 93 A C 2.155 179.684 177.584 -0.093 0.000 1.181 93 A CA 2.064 53.981 52.037 -0.199 0.000 0.627 93 A CB -0.494 18.369 19.000 -0.228 0.000 0.818 93 A HN 0.652 nan 8.150 nan 0.000 0.445 94 E N -0.312 119.846 120.200 -0.070 0.000 2.072 94 E HA -0.077 4.273 4.350 0.000 0.000 0.191 94 E C 2.318 178.905 176.600 -0.021 0.000 0.985 94 E CA 0.973 57.350 56.400 -0.038 0.000 0.801 94 E CB -0.295 29.385 29.700 -0.034 0.000 0.750 94 E HN 0.618 nan 8.360 nan 0.000 0.452 95 A N 1.087 123.895 122.820 -0.020 0.000 1.930 95 A HA -0.148 4.172 4.320 0.000 0.000 0.217 95 A C 2.172 179.764 177.584 0.014 0.000 1.175 95 A CA 0.962 52.995 52.037 -0.007 0.000 0.627 95 A CB -0.505 18.497 19.000 0.005 0.000 0.815 95 A HN 0.135 nan 8.150 nan 0.000 0.443 96 I N -0.394 120.192 120.570 0.028 0.000 2.252 96 I HA -0.264 3.906 4.170 0.000 0.000 0.245 96 I C 2.984 179.216 176.117 0.191 0.000 1.102 96 I CA 1.023 62.401 61.300 0.131 0.000 1.385 96 I CB -0.336 37.659 38.000 -0.007 0.000 1.064 96 I HN 0.371 nan 8.210 nan 0.000 0.414 97 A N 0.746 123.625 122.820 0.099 0.000 1.902 97 A HA -0.172 4.148 4.320 0.000 0.000 0.217 97 A C 2.520 180.136 177.584 0.053 0.000 1.181 97 A CA 1.829 53.921 52.037 0.091 0.000 0.623 97 A CB -0.793 18.234 19.000 0.044 0.000 0.818 97 A HN 0.439 nan 8.150 nan 0.000 0.443 98 A N -0.888 121.938 122.820 0.010 0.000 1.972 98 A HA -0.025 4.295 4.320 0.000 0.000 0.219 98 A C 2.335 179.870 177.584 -0.080 0.000 1.169 98 A CA 2.091 54.113 52.037 -0.026 0.000 0.635 98 A CB -0.489 18.491 19.000 -0.033 0.000 0.810 98 A HN 0.457 nan 8.150 nan 0.000 0.446 99 S N -1.878 113.726 115.700 -0.159 0.000 2.475 99 S HA 0.209 4.679 4.470 0.000 0.000 0.224 99 S C 0.869 175.138 174.600 -0.550 0.000 1.042 99 S CA 0.447 58.399 58.200 -0.413 0.000 0.935 99 S CB -0.149 62.674 63.200 -0.628 0.000 0.801 99 S HN 0.549 nan 8.310 nan 0.000 0.509 100 F N 0.611 120.610 119.950 0.082 0.000 2.682 100 F HA 0.427 4.954 4.527 0.000 0.000 0.308 100 F C 1.836 177.682 175.800 0.077 0.000 1.093 100 F CA 0.199 58.264 58.000 0.110 0.000 1.244 100 F CB 0.331 39.449 39.000 0.196 0.000 1.052 100 F HN 0.292 nan 8.300 nan 0.000 0.573 101 G N 0.470 109.370 108.800 0.165 0.000 2.729 101 G HA2 -0.246 3.715 3.960 0.000 0.000 0.216 101 G HA3 -0.246 3.715 3.960 0.000 0.000 0.216 101 G C 0.329 175.300 174.900 0.118 0.000 1.252 101 G CA 0.161 45.328 45.100 0.113 0.000 0.751 101 G HN 0.699 nan 8.290 nan 0.000 0.527 102 S N -1.205 114.592 115.700 0.162 0.000 2.615 102 S HA 0.656 5.127 4.470 0.000 0.000 0.269 102 S C 0.257 174.974 174.600 0.194 0.000 1.161 102 S CA 0.313 58.599 58.200 0.144 0.000 0.817 102 S CB 1.366 64.622 63.200 0.093 0.000 1.131 102 S HN 1.245 nan 8.310 nan 0.000 0.467 103 F N 1.773 121.746 119.950 0.038 0.000 2.146 103 F HA 0.169 4.697 4.527 0.000 0.000 0.298 103 F C 2.430 178.238 175.800 0.012 0.000 1.096 103 F CA 1.841 59.864 58.000 0.038 0.000 1.275 103 F CB -0.902 38.059 39.000 -0.065 0.000 1.008 103 F HN 0.814 nan 8.300 nan 0.000 0.480 104 A N 0.053 122.811 122.820 -0.104 0.000 1.902 104 A HA -0.191 4.129 4.320 0.000 0.000 0.217 104 A C 2.020 179.456 177.584 -0.247 0.000 1.181 104 A CA 2.002 53.895 52.037 -0.240 0.000 0.623 104 A CB -0.973 17.976 19.000 -0.084 0.000 0.818 104 A HN 0.442 nan 8.150 nan 0.000 0.443 105 D N -1.078 119.264 120.400 -0.097 0.000 2.117 105 D HA -0.117 4.524 4.640 0.000 0.000 0.198 105 D C 1.640 177.871 176.300 -0.115 0.000 0.982 105 D CA 1.317 55.288 54.000 -0.049 0.000 0.828 105 D CB -0.474 40.373 40.800 0.079 0.000 0.967 105 D HN 0.481 nan 8.370 nan 0.000 0.464 106 F N 2.331 122.109 119.950 -0.287 0.000 2.069 106 F HA -0.195 4.332 4.527 0.001 0.000 0.298 106 F C 2.210 177.714 175.800 -0.494 0.000 1.113 106 F CA 1.670 59.325 58.000 -0.575 0.000 1.214 106 F CB -0.256 38.387 39.000 -0.596 0.000 0.978 106 F HN -0.215 nan 8.300 nan 0.000 0.474 107 K N 0.387 120.086 120.400 -1.167 0.000 2.063 107 K HA -0.188 4.133 4.320 0.000 0.000 0.208 107 K C 2.211 178.415 176.600 -0.660 0.000 1.048 107 K CA 1.444 56.931 56.287 -1.332 0.000 0.928 107 K CB -0.543 31.010 32.500 -1.579 0.000 0.713 107 K HN 0.376 nan 8.250 nan 0.000 0.442 108 A N 0.874 123.421 122.820 -0.455 0.000 1.902 108 A HA -0.196 4.124 4.320 0.000 0.000 0.217 108 A C 2.031 179.520 177.584 -0.158 0.000 1.181 108 A CA 1.562 53.459 52.037 -0.233 0.000 0.623 108 A CB -0.512 18.388 19.000 -0.167 0.000 0.818 108 A HN 0.491 nan 8.150 nan 0.000 0.443 109 Q N -2.102 117.587 119.800 -0.185 0.000 2.119 109 Q HA -0.082 4.259 4.340 0.000 0.000 0.201 109 Q C 1.858 177.809 176.000 -0.082 0.000 0.972 109 Q CA 1.435 57.180 55.803 -0.097 0.000 0.847 109 Q CB -0.213 28.501 28.738 -0.041 0.000 0.903 109 Q HN 0.743 nan 8.270 nan 0.000 0.433 110 F N 0.773 120.509 119.950 -0.357 0.000 2.163 110 F HA -0.174 4.353 4.527 0.000 0.000 0.297 110 F C 2.174 177.923 175.800 -0.085 0.000 1.094 110 F CA 1.474 59.341 58.000 -0.221 0.000 1.290 110 F CB -0.218 38.569 39.000 -0.354 0.000 1.017 110 F HN -0.069 nan 8.300 nan 0.000 0.483 111 T N -0.392 114.297 114.554 0.225 0.000 2.720 111 T HA -0.252 4.099 4.350 0.000 0.000 0.268 111 T C 1.454 176.137 174.700 -0.029 0.000 1.037 111 T CA 1.873 64.055 62.100 0.138 0.000 1.144 111 T CB -0.513 68.468 68.868 0.187 0.000 0.864 111 T HN 0.324 nan 8.240 nan 0.000 0.444 112 D N 0.939 121.314 120.400 -0.042 0.000 2.097 112 D HA -0.020 4.620 4.640 0.000 0.000 0.195 112 D C 2.245 178.499 176.300 -0.076 0.000 0.989 112 D CA 1.200 55.170 54.000 -0.051 0.000 0.827 112 D CB -0.331 40.448 40.800 -0.036 0.000 0.966 112 D HN 0.335 nan 8.370 nan 0.000 0.456 113 A N 0.351 123.107 122.820 -0.106 0.000 1.933 113 A HA -0.006 4.314 4.320 0.000 0.000 0.218 113 A C 2.324 179.794 177.584 -0.190 0.000 1.175 113 A CA 2.226 54.185 52.037 -0.131 0.000 0.628 113 A CB -0.978 17.931 19.000 -0.151 0.000 0.814 113 A HN 0.320 nan 8.150 nan 0.000 0.444 114 A N -0.396 122.249 122.820 -0.291 0.000 1.929 114 A HA 0.028 4.348 4.320 0.000 0.000 0.216 114 A C 2.091 179.557 177.584 -0.195 0.000 1.176 114 A CA 1.339 53.188 52.037 -0.313 0.000 0.628 114 A CB -0.495 18.247 19.000 -0.429 0.000 0.816 114 A HN 0.481 nan 8.150 nan 0.000 0.444 115 I N -0.634 119.848 120.570 -0.146 0.000 2.315 115 I HA -0.194 3.976 4.170 0.000 0.000 0.248 115 I C 2.069 178.152 176.117 -0.056 0.000 1.117 115 I CA 1.236 62.475 61.300 -0.103 0.000 1.404 115 I CB -0.108 37.846 38.000 -0.077 0.000 1.071 115 I HN 0.222 nan 8.210 nan 0.000 0.419 116 K N 0.371 120.747 120.400 -0.041 0.000 2.459 116 K HA -0.023 4.297 4.320 0.000 0.000 0.193 116 K C 0.554 177.173 176.600 0.033 0.000 1.030 116 K CA -0.056 56.234 56.287 0.006 0.000 1.026 116 K CB -0.262 32.238 32.500 0.000 0.000 0.809 116 K HN 0.128 nan 8.250 nan 0.000 0.504 117 N N 1.623 120.315 118.700 -0.013 0.000 2.416 117 N HA -0.083 4.657 4.740 0.000 0.000 0.271 117 N C -1.067 174.460 175.510 0.027 0.000 1.245 117 N CA 0.058 53.108 53.050 -0.001 0.000 0.940 117 N CB -0.135 38.313 38.487 -0.065 0.000 1.175 117 N HN -0.064 nan 8.380 nan 0.000 0.483 118 F N 3.976 123.883 119.950 -0.073 0.000 2.456 118 F HA 0.445 4.972 4.527 0.000 0.000 0.358 118 F C 1.321 177.053 175.800 -0.114 0.000 1.095 118 F CA 1.220 59.173 58.000 -0.079 0.000 1.216 118 F CB 0.130 39.095 39.000 -0.059 0.000 1.125 118 F HN 0.731 nan 8.300 nan 0.000 0.549 119 G N 3.336 111.662 108.800 -0.791 0.000 2.542 119 G HA2 -0.176 3.784 3.960 0.000 0.000 0.235 119 G HA3 -0.176 3.784 3.960 0.000 0.000 0.235 119 G C -0.775 173.814 174.900 -0.517 0.000 1.286 119 G CA -0.447 44.265 45.100 -0.647 0.000 0.904 119 G HN 0.842 nan 8.290 nan 0.000 0.577 120 S N 0.583 115.896 115.700 -0.645 0.000 2.562 120 S HA 0.774 5.244 4.470 0.000 0.000 0.275 120 S C 0.771 174.933 174.600 -0.729 0.000 1.281 120 S CA 0.926 58.514 58.200 -1.020 0.000 1.045 120 S CB 1.103 63.157 63.200 -1.911 0.000 0.962 120 S HN 2.207 nan 8.310 nan 0.000 0.503 121 G N 1.036 109.489 108.800 -0.577 0.000 2.336 121 G HA2 0.453 4.414 3.960 0.000 0.000 0.286 121 G HA3 0.453 4.414 3.960 0.000 0.000 0.286 121 G C -2.595 172.121 174.900 -0.307 0.000 1.269 121 G CA -0.868 44.146 45.100 -0.144 0.000 0.873 121 G HN 0.572 nan 8.290 nan 0.000 0.494 122 W N -0.734 120.561 121.300 -0.009 0.000 3.127 122 W HA 0.681 5.341 4.660 0.001 0.000 0.330 122 W C -0.453 175.894 176.519 -0.286 0.000 1.187 122 W CA -0.537 56.672 57.345 -0.227 0.000 1.198 122 W CB 2.477 31.778 29.460 -0.265 0.000 1.408 122 W HN 0.517 nan 8.180 nan 0.000 0.529 123 T N 1.428 115.805 114.554 -0.295 0.000 2.861 123 T HA 0.516 4.866 4.350 0.000 0.000 0.287 123 T C -1.580 172.943 174.700 -0.295 0.000 1.003 123 T CA -0.503 61.419 62.100 -0.296 0.000 0.977 123 T CB 0.906 69.421 68.868 -0.590 0.000 0.996 123 T HN 0.259 nan 8.240 nan 0.000 0.448 124 W N 2.277 123.642 121.300 0.110 0.000 2.819 124 W HA 0.686 5.346 4.660 0.000 0.000 0.337 124 W C -0.886 175.949 176.519 0.526 0.000 1.077 124 W CA -0.961 56.600 57.345 0.361 0.000 1.226 124 W CB 1.165 30.769 29.460 0.240 0.000 1.419 124 W HN 0.396 nan 8.180 nan 0.000 0.502 125 L N 5.017 126.782 121.223 0.904 0.000 2.275 125 L HA 0.784 5.124 4.340 0.000 0.000 0.288 125 L C -0.403 176.804 176.870 0.561 0.000 1.046 125 L CA -0.799 54.487 54.840 0.742 0.000 0.805 125 L CB 0.526 42.984 42.059 0.666 0.000 1.193 125 L HN 0.316 nan 8.230 nan 0.000 0.426 126 V N 2.066 122.235 119.914 0.426 0.000 3.001 126 V HA 0.632 4.752 4.120 0.000 0.000 0.314 126 V C -0.669 175.554 176.094 0.213 0.000 1.099 126 V CA -1.067 61.398 62.300 0.276 0.000 0.989 126 V CB 1.706 33.627 31.823 0.164 0.000 1.040 126 V HN 0.834 nan 8.190 nan 0.000 0.434 127 K N 2.869 123.357 120.400 0.145 0.000 2.263 127 K HA 0.408 4.728 4.320 0.000 0.000 0.272 127 K C -0.245 176.392 176.600 0.062 0.000 1.033 127 K CA -0.541 55.806 56.287 0.100 0.000 0.884 127 K CB 0.653 33.203 32.500 0.083 0.000 1.107 127 K HN 0.878 nan 8.250 nan 0.000 0.460 128 N N 0.898 119.628 118.700 0.049 0.000 2.317 128 N HA -0.049 4.691 4.740 0.000 0.000 0.245 128 N C 1.096 176.614 175.510 0.012 0.000 1.294 128 N CA 0.160 53.226 53.050 0.026 0.000 0.924 128 N CB 0.957 39.457 38.487 0.022 0.000 1.186 128 N HN 0.686 nan 8.380 nan 0.000 0.495 129 S N -0.371 115.330 115.700 0.002 0.000 2.399 129 S HA -0.193 4.277 4.470 0.000 0.000 0.231 129 S C 0.757 175.357 174.600 -0.000 0.000 1.022 129 S CA 1.318 59.517 58.200 -0.002 0.000 0.983 129 S CB -0.352 62.844 63.200 -0.007 0.000 0.803 129 S HN 0.714 nan 8.310 nan 0.000 0.480 130 D N 0.514 120.914 120.400 -0.001 0.000 2.324 130 D HA 0.324 4.964 4.640 0.000 0.000 0.235 130 D C 1.373 177.671 176.300 -0.004 0.000 1.095 130 D CA 0.477 54.475 54.000 -0.003 0.000 0.871 130 D CB -0.648 40.148 40.800 -0.006 0.000 0.906 130 D HN 0.515 nan 8.370 nan 0.000 0.522 131 G N -0.043 108.758 108.800 0.002 0.000 2.284 131 G HA2 -0.327 3.633 3.960 0.000 0.000 0.247 131 G HA3 -0.327 3.633 3.960 0.000 0.000 0.247 131 G C 0.380 175.279 174.900 -0.003 0.000 1.012 131 G CA 0.212 45.314 45.100 0.003 0.000 0.618 131 G HN 0.458 nan 8.290 nan 0.000 0.521 132 K N 0.552 120.944 120.400 -0.014 0.000 2.258 132 K HA 0.545 4.866 4.320 0.000 0.000 0.264 132 K C 0.656 177.244 176.600 -0.020 0.000 1.007 132 K CA -0.225 56.038 56.287 -0.040 0.000 0.941 132 K CB 0.812 33.276 32.500 -0.059 0.000 0.966 132 K HN 0.284 nan 8.250 nan 0.000 0.480 133 L N 1.306 122.498 121.223 -0.053 0.000 2.343 133 L HA 0.602 4.942 4.340 0.000 0.000 0.275 133 L C 0.017 176.930 176.870 0.071 0.000 1.056 133 L CA -0.697 54.177 54.840 0.057 0.000 0.804 133 L CB 1.495 43.644 42.059 0.150 0.000 1.203 133 L HN 0.711 nan 8.230 nan 0.000 0.440 134 A N 2.783 125.783 122.820 0.300 0.000 2.587 134 A HA 0.776 5.096 4.320 0.000 0.000 0.293 134 A C -1.105 176.795 177.584 0.528 0.000 1.087 134 A CA -0.534 51.731 52.037 0.379 0.000 0.692 134 A CB 1.460 20.583 19.000 0.206 0.000 1.291 134 A HN 0.599 nan 8.150 nan 0.000 0.407 135 I N 1.502 122.385 120.570 0.522 0.000 2.336 135 I HA 0.528 4.698 4.170 0.000 0.000 0.292 135 I C -0.419 175.875 176.117 0.296 0.000 0.991 135 I CA -0.789 60.779 61.300 0.446 0.000 1.227 135 I CB 1.729 39.954 38.000 0.375 0.000 1.366 135 I HN 0.554 nan 8.210 nan 0.000 0.466 136 V N 1.821 121.912 119.914 0.295 0.000 2.876 136 V HA 0.657 4.777 4.120 0.000 0.000 0.312 136 V C -0.353 175.910 176.094 0.283 0.000 1.085 136 V CA -0.451 61.987 62.300 0.230 0.000 0.945 136 V CB 1.771 33.698 31.823 0.173 0.000 1.017 136 V HN 0.633 nan 8.190 nan 0.000 0.428 137 S N 2.196 118.019 115.700 0.206 0.000 2.501 137 S HA 0.856 5.327 4.470 0.000 0.000 0.301 137 S C 0.091 174.847 174.600 0.260 0.000 1.096 137 S CA -0.315 58.016 58.200 0.218 0.000 1.063 137 S CB 1.806 65.054 63.200 0.079 0.000 1.042 137 S HN 1.250 nan 8.310 nan 0.000 0.494 138 T N -0.833 113.945 114.554 0.374 0.000 2.942 138 T HA 0.714 5.064 4.350 0.000 0.000 0.289 138 T C -0.216 174.657 174.700 0.287 0.000 1.044 138 T CA -0.834 61.464 62.100 0.331 0.000 1.023 138 T CB 1.671 70.799 68.868 0.433 0.000 1.123 138 T HN 0.380 nan 8.240 nan 0.000 0.512 139 S N 0.502 116.337 115.700 0.224 0.000 2.525 139 S HA 0.461 4.932 4.470 0.000 0.000 0.290 139 S C 0.775 175.516 174.600 0.234 0.000 1.152 139 S CA -0.131 58.161 58.200 0.153 0.000 1.072 139 S CB -0.476 62.776 63.200 0.088 0.000 1.027 139 S HN 1.045 nan 8.310 nan 0.000 0.500 140 N N 1.926 120.716 118.700 0.150 0.000 2.057 140 N HA -0.349 4.391 4.740 0.000 0.000 0.158 140 N C 0.824 176.776 175.510 0.738 0.000 0.489 140 N CA 1.652 54.881 53.050 0.298 0.000 1.377 140 N CB -1.431 37.182 38.487 0.210 0.000 1.348 140 N HN 0.777 nan 8.380 nan 0.000 0.413 141 A N 1.031 124.189 122.820 0.564 0.000 2.387 141 A HA 0.454 4.774 4.320 0.000 0.000 0.234 141 A C 0.903 178.671 177.584 0.308 0.000 1.253 141 A CA 0.611 52.901 52.037 0.423 0.000 0.894 141 A CB -0.213 18.894 19.000 0.178 0.000 0.963 141 A HN 0.638 nan 8.150 nan 0.000 0.508 142 G N -0.323 108.718 108.800 0.403 0.000 2.414 142 G HA2 0.389 4.349 3.960 0.000 0.000 0.236 142 G HA3 0.389 4.349 3.960 0.000 0.000 0.236 142 G C -0.067 174.936 174.900 0.171 0.000 1.293 142 G CA 0.965 46.258 45.100 0.322 0.000 0.869 142 G HN 0.341 nan 8.290 nan 0.000 0.556 143 T N 2.122 116.662 114.554 -0.024 0.000 2.933 143 T HA 0.552 4.902 4.350 0.000 0.000 0.305 143 T C -1.903 172.465 174.700 -0.553 0.000 1.092 143 T CA -1.400 60.449 62.100 -0.419 0.000 1.008 143 T CB 2.133 70.746 68.868 -0.423 0.000 1.102 143 T HN 0.159 nan 8.240 nan 0.000 0.469 144 P HA 0.074 nan 4.420 nan 0.000 0.223 144 P C 1.598 178.610 177.300 -0.479 0.000 1.144 144 P CA 0.583 63.314 63.100 -0.614 0.000 0.783 144 P CB 0.035 31.323 31.700 -0.686 0.000 0.771 145 L N -0.755 120.119 121.223 -0.581 0.000 2.261 145 L HA -0.134 4.206 4.340 0.000 0.000 0.216 145 L C 1.985 178.675 176.870 -0.299 0.000 1.114 145 L CA 1.971 56.514 54.840 -0.494 0.000 0.777 145 L CB -1.305 40.325 42.059 -0.714 0.000 0.910 145 L HN 0.190 nan 8.230 nan 0.000 0.440 146 T N -4.897 109.522 114.554 -0.225 0.000 3.148 146 T HA 0.010 4.361 4.350 0.000 0.000 0.253 146 T C 0.883 175.506 174.700 -0.129 0.000 1.134 146 T CA 0.407 62.427 62.100 -0.134 0.000 1.051 146 T CB -0.419 68.399 68.868 -0.083 0.000 0.959 146 T HN 0.401 nan 8.240 nan 0.000 0.525 147 T N -0.351 114.111 114.554 -0.154 0.000 2.804 147 T HA 0.411 4.761 4.350 0.000 0.000 0.272 147 T C 0.286 174.920 174.700 -0.109 0.000 0.986 147 T CA -0.152 61.877 62.100 -0.118 0.000 0.999 147 T CB 1.543 70.341 68.868 -0.117 0.000 1.307 147 T HN 0.084 nan 8.240 nan 0.000 0.586 148 D N -0.338 120.015 120.400 -0.079 0.000 2.339 148 D HA 0.282 4.922 4.640 0.000 0.000 0.217 148 D C 0.678 176.944 176.300 -0.056 0.000 1.050 148 D CA -0.323 53.640 54.000 -0.061 0.000 0.856 148 D CB -0.513 40.263 40.800 -0.040 0.000 0.922 148 D HN 0.738 nan 8.370 nan 0.000 0.518 149 A N 0.084 122.860 122.820 -0.073 0.000 2.310 149 A HA 0.555 4.875 4.320 0.000 0.000 0.299 149 A C 0.105 177.648 177.584 -0.068 0.000 1.147 149 A CA -0.505 51.502 52.037 -0.051 0.000 0.818 149 A CB 0.658 19.632 19.000 -0.042 0.000 1.096 149 A HN 0.069 nan 8.150 nan 0.000 0.495 150 T N 5.021 119.566 114.554 -0.014 0.000 2.743 150 T HA 0.480 4.830 4.350 0.000 0.000 0.293 150 T C -2.533 172.199 174.700 0.053 0.000 0.945 150 T CA -0.822 61.281 62.100 0.005 0.000 1.030 150 T CB 0.874 69.768 68.868 0.045 0.000 0.912 150 T HN 0.530 nan 8.240 nan 0.000 0.483 151 P HA 0.228 nan 4.420 nan 0.000 0.276 151 P C 0.062 177.628 177.300 0.444 0.000 1.230 151 P CA -0.249 62.944 63.100 0.155 0.000 0.776 151 P CB 1.133 32.739 31.700 -0.158 0.000 0.888 152 L N 1.770 123.326 121.223 0.555 0.000 2.577 152 L HA 0.345 4.686 4.340 0.000 0.000 0.225 152 L C 0.673 177.881 176.870 0.564 0.000 1.053 152 L CA 0.261 55.395 54.840 0.491 0.000 0.866 152 L CB 0.153 42.406 42.059 0.323 0.000 1.132 152 L HN 0.280 nan 8.230 nan 0.000 0.486 153 L N -1.081 120.579 121.223 0.729 0.000 2.556 153 L HA 0.653 4.993 4.340 0.000 0.000 0.257 153 L C -1.002 176.306 176.870 0.731 0.000 0.955 153 L CA 0.132 55.336 54.840 0.606 0.000 0.850 153 L CB 2.423 44.704 42.059 0.369 0.000 1.398 153 L HN -0.154 nan 8.230 nan 0.000 0.412 154 T N 2.068 116.961 114.554 0.565 0.000 2.843 154 T HA 0.749 5.099 4.350 0.000 0.000 0.302 154 T C -2.090 172.756 174.700 0.244 0.000 1.232 154 T CA -0.268 61.965 62.100 0.222 0.000 1.009 154 T CB 1.647 70.291 68.868 -0.373 0.000 1.254 154 T HN 0.756 nan 8.240 nan 0.000 0.504 155 V N 2.549 122.434 119.914 -0.047 0.000 2.709 155 V HA 0.565 4.685 4.120 0.000 0.000 0.308 155 V C -1.241 174.644 176.094 -0.349 0.000 1.062 155 V CA -0.772 61.391 62.300 -0.228 0.000 0.901 155 V CB 1.958 33.267 31.823 -0.856 0.000 1.003 155 V HN 0.983 nan 8.190 nan 0.000 0.425 156 D N 4.247 124.257 120.400 -0.650 0.000 2.317 156 D HA 0.246 4.887 4.640 0.000 0.000 0.252 156 D C 0.595 176.577 176.300 -0.530 0.000 1.174 156 D CA 0.206 53.482 54.000 -1.207 0.000 0.866 156 D CB 1.771 41.585 40.800 -1.643 0.000 1.127 156 D HN 0.553 nan 8.370 nan 0.000 0.467 157 V N 1.446 121.079 119.914 -0.468 0.000 3.214 157 V HA 0.372 4.492 4.120 0.000 0.000 0.330 157 V C 0.273 176.275 176.094 -0.154 0.000 1.403 157 V CA -0.991 61.221 62.300 -0.146 0.000 1.143 157 V CB -1.161 30.575 31.823 -0.145 0.000 1.098 157 V HN 0.273 nan 8.190 nan 0.000 0.463 158 W N 1.734 122.644 121.300 -0.650 0.000 2.231 158 W HA 0.256 4.916 4.660 0.000 0.000 0.341 158 W C 1.594 177.655 176.519 -0.764 0.000 1.298 158 W CA 0.324 57.246 57.345 -0.705 0.000 1.266 158 W CB 0.269 29.113 29.460 -1.027 0.000 1.172 158 W HN 0.271 nan 8.180 nan 0.000 0.568 159 E N 0.631 120.535 120.200 -0.493 0.000 2.153 159 E HA -0.275 4.075 4.350 0.000 0.000 0.194 159 E C 2.022 178.167 176.600 -0.758 0.000 0.988 159 E CA 1.554 57.475 56.400 -0.799 0.000 0.811 159 E CB -0.276 29.099 29.700 -0.543 0.000 0.746 159 E HN 0.646 nan 8.360 nan 0.000 0.466 160 H N -0.532 118.267 119.070 -0.452 0.000 2.489 160 H HA 0.031 4.587 4.556 0.000 0.000 0.295 160 H C 1.849 176.828 175.328 -0.583 0.000 1.082 160 H CA 0.860 56.618 56.048 -0.483 0.000 1.295 160 H CB -0.095 29.286 29.762 -0.635 0.000 1.380 160 H HN 0.127 nan 8.280 nan 0.000 0.548 161 A N 1.134 123.610 122.820 -0.574 0.000 2.014 161 A HA -0.104 4.216 4.320 0.000 0.000 0.218 161 A C 1.585 179.027 177.584 -0.237 0.000 1.163 161 A CA 1.188 53.009 52.037 -0.360 0.000 0.652 161 A CB -0.597 18.220 19.000 -0.305 0.000 0.808 161 A HN 0.761 nan 8.150 nan 0.000 0.449 162 Y N -7.385 112.688 120.300 -0.378 0.000 2.515 162 Y HA 0.384 4.934 4.550 0.000 0.000 0.267 162 Y C 1.555 177.443 175.900 -0.021 0.000 1.058 162 Y CA -0.630 57.315 58.100 -0.258 0.000 1.231 162 Y CB -0.239 37.838 38.460 -0.638 0.000 1.350 162 Y HN 0.021 nan 8.280 nan 0.000 0.554 163 Y N 1.630 121.687 120.300 -0.405 0.000 2.274 163 Y HA -0.138 4.412 4.550 0.000 0.000 0.290 163 Y C 2.066 177.903 175.900 -0.106 0.000 1.145 163 Y CA 1.839 59.802 58.100 -0.228 0.000 1.203 163 Y CB -0.152 38.124 38.460 -0.307 0.000 0.984 163 Y HN 0.206 nan 8.280 nan 0.000 0.533 164 I N -0.401 120.162 120.570 -0.012 0.000 2.226 164 I HA -0.312 3.859 4.170 0.000 0.000 0.245 164 I C 1.610 177.651 176.117 -0.128 0.000 1.100 164 I CA 1.679 62.948 61.300 -0.052 0.000 1.374 164 I CB -0.258 37.729 38.000 -0.021 0.000 1.057 164 I HN 0.173 nan 8.210 nan 0.000 0.413 165 D N -0.637 119.664 120.400 -0.165 0.000 2.240 165 D HA -0.066 4.574 4.640 0.000 0.000 0.206 165 D C 1.344 177.215 176.300 -0.716 0.000 0.963 165 D CA 1.318 55.053 54.000 -0.441 0.000 0.863 165 D CB 0.152 40.628 40.800 -0.539 0.000 0.973 165 D HN 0.390 nan 8.370 nan 0.000 0.501 166 Y N -0.047 120.225 120.300 -0.047 0.000 2.527 166 Y HA 0.225 4.775 4.550 0.000 0.000 0.247 166 Y C 1.173 176.977 175.900 -0.160 0.000 1.138 166 Y CA -0.546 57.526 58.100 -0.048 0.000 1.228 166 Y CB 0.586 39.079 38.460 0.055 0.000 1.252 166 Y HN -0.310 nan 8.280 nan 0.000 0.531 167 R N 0.660 120.966 120.500 -0.324 0.000 3.793 167 R HA -0.368 3.972 4.340 0.000 0.000 0.464 167 R C 1.095 176.986 176.300 -0.682 0.000 0.241 167 R CA 2.038 57.587 56.100 -0.919 0.000 1.464 167 R CB -1.683 28.307 30.300 -0.516 0.000 0.954 167 R HN 0.662 nan 8.270 nan 0.000 0.583 168 N N 0.857 119.388 118.700 -0.282 0.000 2.467 168 N HA 0.208 4.948 4.740 0.000 0.000 0.184 168 N C 0.446 176.024 175.510 0.113 0.000 1.106 168 N CA 0.716 53.819 53.050 0.089 0.000 0.892 168 N CB 0.274 38.827 38.487 0.111 0.000 0.969 168 N HN 0.565 nan 8.380 nan 0.000 0.454 169 A N 1.190 124.052 122.820 0.070 0.000 3.037 169 A HA 0.176 4.496 4.320 0.000 0.000 0.272 169 A C 1.445 178.980 177.584 -0.082 0.000 1.723 169 A CA -0.590 51.468 52.037 0.034 0.000 1.413 169 A CB -0.535 18.515 19.000 0.084 0.000 1.112 169 A HN 0.367 nan 8.150 nan 0.000 0.606 170 R N 1.278 121.635 120.500 -0.238 0.000 2.105 170 R HA -0.121 4.219 4.340 0.000 0.000 0.239 170 R C -1.023 175.104 176.300 -0.288 0.000 1.135 170 R CA 1.888 57.656 56.100 -0.554 0.000 0.967 170 R CB -0.779 29.214 30.300 -0.511 0.000 0.861 170 R HN 0.452 nan 8.270 nan 0.000 0.442 171 P HA -0.123 nan 4.420 nan 0.000 0.216 171 P C 0.994 178.242 177.300 -0.086 0.000 1.153 171 P CA 1.880 64.925 63.100 -0.090 0.000 0.858 171 P CB -0.285 31.393 31.700 -0.037 0.000 0.789 172 G N -1.522 107.219 108.800 -0.097 0.000 2.408 172 G HA2 -0.286 3.674 3.960 0.000 0.000 0.217 172 G HA3 -0.286 3.674 3.960 0.000 0.000 0.217 172 G C 1.557 176.202 174.900 -0.425 0.000 1.150 172 G CA 0.450 45.498 45.100 -0.087 0.000 0.776 172 G HN 0.217 nan 8.290 nan 0.000 0.542 173 Y N 0.908 120.660 120.300 -0.912 0.000 2.145 173 Y HA -0.024 4.527 4.550 0.000 0.000 0.286 173 Y C 2.408 178.092 175.900 -0.359 0.000 1.145 173 Y CA 0.887 58.413 58.100 -0.957 0.000 1.148 173 Y CB -0.266 37.774 38.460 -0.700 0.000 0.981 173 Y HN 0.053 nan 8.280 nan 0.000 0.507 174 L N 0.806 121.791 121.223 -0.396 0.000 2.141 174 L HA -0.175 4.165 4.340 0.000 0.000 0.209 174 L C 2.430 179.252 176.870 -0.081 0.000 1.094 174 L CA 2.086 56.710 54.840 -0.359 0.000 0.763 174 L CB -1.186 40.751 42.059 -0.203 0.000 0.908 174 L HN 0.448 nan 8.230 nan 0.000 0.437 175 E N -0.873 119.350 120.200 0.038 0.000 2.077 175 E HA -0.236 4.114 4.350 0.000 0.000 0.193 175 E C 1.997 178.642 176.600 0.076 0.000 0.989 175 E CA 1.015 57.511 56.400 0.159 0.000 0.800 175 E CB 0.037 29.803 29.700 0.109 0.000 0.746 175 E HN 0.555 nan 8.360 nan 0.000 0.452 176 H N -1.074 117.991 119.070 -0.009 0.000 2.502 176 H HA -0.085 4.471 4.556 0.000 0.000 0.283 176 H C 1.905 177.170 175.328 -0.105 0.000 1.015 176 H CA 0.954 57.023 56.048 0.036 0.000 1.298 176 H CB -0.032 29.866 29.762 0.227 0.000 1.411 176 H HN 0.277 nan 8.280 nan 0.000 0.556 177 F N 0.594 120.362 119.950 -0.303 0.000 2.126 177 F HA -0.241 4.287 4.527 0.000 0.000 0.299 177 F C 1.778 177.299 175.800 -0.465 0.000 1.096 177 F CA 1.364 59.065 58.000 -0.498 0.000 1.255 177 F CB -0.642 37.863 39.000 -0.825 0.000 0.997 177 F HN 0.037 nan 8.300 nan 0.000 0.479 178 W N 0.185 121.326 121.300 -0.264 0.000 2.392 178 W HA -0.065 4.595 4.660 0.000 0.000 0.279 178 W C 2.457 178.794 176.519 -0.304 0.000 1.225 178 W CA 0.925 58.101 57.345 -0.282 0.000 1.233 178 W CB -0.583 28.850 29.460 -0.044 0.000 1.122 178 W HN 0.108 nan 8.180 nan 0.000 0.561 179 A N -0.433 122.271 122.820 -0.194 0.000 2.167 179 A HA 0.024 4.344 4.320 0.000 0.000 0.214 179 A C 1.685 179.044 177.584 -0.376 0.000 1.151 179 A CA 0.816 52.656 52.037 -0.328 0.000 0.735 179 A CB -0.475 18.102 19.000 -0.705 0.000 0.802 179 A HN 0.359 nan 8.150 nan 0.000 0.467 180 L N -0.622 120.335 121.223 -0.443 0.000 2.664 180 L HA 0.153 4.493 4.340 0.000 0.000 0.233 180 L C -0.035 176.525 176.870 -0.516 0.000 1.113 180 L CA -0.247 54.342 54.840 -0.418 0.000 0.896 180 L CB 0.434 42.272 42.059 -0.368 0.000 1.163 180 L HN -0.006 nan 8.230 nan 0.000 0.497 181 V N 1.707 121.210 119.914 -0.686 0.000 2.493 181 V HA -0.130 3.990 4.120 0.000 0.000 0.292 181 V C 0.536 176.181 176.094 -0.749 0.000 1.016 181 V CA 0.349 62.113 62.300 -0.894 0.000 1.097 181 V CB 0.431 31.530 31.823 -1.207 0.000 0.947 181 V HN 0.371 nan 8.190 nan 0.000 0.479 182 N N 4.017 122.395 118.700 -0.536 0.000 2.521 182 N HA 0.127 4.867 4.740 0.000 0.000 0.236 182 N C 0.524 175.919 175.510 -0.191 0.000 1.067 182 N CA -0.523 52.363 53.050 -0.273 0.000 0.939 182 N CB 0.315 38.715 38.487 -0.144 0.000 1.201 182 N HN 0.746 nan 8.380 nan 0.000 0.511 183 W N 1.901 123.199 121.300 -0.003 0.000 2.525 183 W HA -0.022 4.638 4.660 0.000 0.000 0.259 183 W C 1.727 178.258 176.519 0.019 0.000 1.253 183 W CA -0.083 57.265 57.345 0.006 0.000 1.262 183 W CB 0.275 29.715 29.460 -0.032 0.000 1.122 183 W HN 0.615 nan 8.180 nan 0.000 0.607 184 E N -0.319 120.007 120.200 0.210 0.000 2.106 184 E HA -0.216 4.134 4.350 0.000 0.000 0.192 184 E C 1.809 178.509 176.600 0.165 0.000 0.984 184 E CA 1.088 57.582 56.400 0.156 0.000 0.806 184 E CB -0.438 29.333 29.700 0.119 0.000 0.750 184 E HN 0.263 nan 8.360 nan 0.000 0.458 185 F N 1.095 121.043 119.950 -0.004 0.000 2.146 185 F HA -0.161 4.366 4.527 0.000 0.000 0.298 185 F C 2.038 177.837 175.800 -0.002 0.000 1.096 185 F CA 0.814 58.788 58.000 -0.044 0.000 1.275 185 F CB -0.234 38.680 39.000 -0.143 0.000 1.008 185 F HN -0.215 nan 8.300 nan 0.000 0.480 186 V N 0.575 120.496 119.914 0.013 0.000 2.332 186 V HA -0.325 3.795 4.120 0.000 0.000 0.248 186 V C 2.774 178.888 176.094 0.034 0.000 1.055 186 V CA 1.843 64.162 62.300 0.031 0.000 1.038 186 V CB -1.670 30.317 31.823 0.273 0.000 0.651 186 V HN 0.451 nan 8.190 nan 0.000 0.450 187 A N -0.182 122.688 122.820 0.083 0.000 1.908 187 A HA -0.291 4.030 4.320 0.000 0.000 0.218 187 A C 2.362 179.950 177.584 0.006 0.000 1.181 187 A CA 2.282 54.351 52.037 0.053 0.000 0.627 187 A CB -0.517 18.523 19.000 0.066 0.000 0.818 187 A HN 0.558 nan 8.150 nan 0.000 0.445 188 K N -0.115 120.266 120.400 -0.032 0.000 2.057 188 K HA -0.190 4.131 4.320 0.000 0.000 0.207 188 K C 1.675 178.223 176.600 -0.086 0.000 1.049 188 K CA 1.852 58.108 56.287 -0.051 0.000 0.931 188 K CB -0.318 32.150 32.500 -0.053 0.000 0.714 188 K HN 0.652 nan 8.250 nan 0.000 0.440 189 N N 0.628 119.217 118.700 -0.185 0.000 2.270 189 N HA -0.130 4.611 4.740 0.000 0.000 0.181 189 N C 1.658 177.176 175.510 0.014 0.000 1.016 189 N CA 0.621 53.618 53.050 -0.088 0.000 0.870 189 N CB -0.063 38.369 38.487 -0.093 0.000 0.979 189 N HN 0.071 nan 8.380 nan 0.000 0.431 190 L N 0.970 122.208 121.223 0.024 0.000 2.131 190 L HA -0.014 4.326 4.340 0.000 0.000 0.210 190 L C 1.887 178.779 176.870 0.036 0.000 1.092 190 L CA 1.271 56.140 54.840 0.048 0.000 0.759 190 L CB -0.453 41.637 42.059 0.051 0.000 0.903 190 L HN 0.119 nan 8.230 nan 0.000 0.435 191 A N -0.837 121.998 122.820 0.025 0.000 2.132 191 A HA 0.496 4.816 4.320 0.000 0.000 0.213 191 A C 1.532 179.133 177.584 0.029 0.000 1.154 191 A CA 0.481 52.533 52.037 0.024 0.000 0.753 191 A CB -0.770 18.243 19.000 0.021 0.000 0.826 191 A HN 0.483 nan 8.150 nan 0.000 0.469 192 A N 0.000 122.841 122.820 0.035 0.000 2.254 192 A HA 0.000 4.320 4.320 0.000 0.000 0.244 192 A CA 0.000 52.063 52.037 0.044 0.000 0.836 192 A CB 0.000 19.037 19.000 0.061 0.000 0.831 192 A HN 0.000 nan 8.150 nan 0.000 0.486