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 2f35_1_B DATA FIRST_RESID 4 DATA SEQUENCE RTLIVTTILE EPYVMYRKSD KPLYGNDRFE GYCLDLLKEL SNILGFLYDV DATA SEQUENCE KLVPDGKYGA QNDKGEWNGM VKELIDHRAD LAVAPLTITY VREKVIDFSK DATA SEQUENCE PFMTLGISIL YRKGTPIDSA DDLAKQTKIE YGAVRDGSTM TFFKKSKIST DATA SEQUENCE YEKMWAFMSS RQQSALVKNS DEGIQRVLTT DYALLMESTS IEYVTQRNCN DATA SEQUENCE LTQIGGLIDS KGYGVGTPIG SPYRDKITIA ILQLQEEGKL HMMKEKWWRG DATA SEQUENCE N 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.331 176.300 0.052 0.000 0.893 4 R CA 0.000 56.131 56.100 0.052 0.000 0.921 4 R CB 0.000 30.337 30.300 0.062 0.000 0.687 5 T N 5.733 120.308 114.554 0.035 0.000 2.737 5 T HA 0.285 4.635 4.350 -0.000 0.000 0.296 5 T C 0.536 175.236 174.700 -0.000 0.000 0.922 5 T CA -0.166 61.959 62.100 0.043 0.000 1.079 5 T CB 0.247 69.133 68.868 0.029 0.000 0.892 5 T HN 0.306 nan 8.240 nan 0.000 0.514 6 L N 4.355 125.560 121.223 -0.030 0.000 2.380 6 L HA 0.317 4.657 4.340 -0.000 0.000 0.273 6 L C 0.320 177.146 176.870 -0.073 0.000 1.138 6 L CA -0.766 53.975 54.840 -0.164 0.000 0.832 6 L CB 0.353 42.130 42.059 -0.469 0.000 1.124 6 L HN 0.377 nan 8.230 nan 0.000 0.454 7 I N 3.919 124.430 120.570 -0.100 0.000 2.325 7 I HA 0.201 4.371 4.170 -0.000 0.000 0.291 7 I C 0.094 176.155 176.117 -0.094 0.000 1.019 7 I CA -0.270 60.995 61.300 -0.057 0.000 1.302 7 I CB 1.400 39.370 38.000 -0.050 0.000 1.401 7 I HN 0.184 nan 8.210 nan 0.000 0.485 8 V N 5.736 125.616 119.914 -0.056 0.000 2.357 8 V HA 0.258 4.377 4.120 -0.000 0.000 0.284 8 V C 0.514 176.543 176.094 -0.109 0.000 1.018 8 V CA -0.575 61.664 62.300 -0.100 0.000 0.841 8 V CB 1.639 33.411 31.823 -0.085 0.000 0.991 8 V HN 0.824 nan 8.190 nan 0.000 0.437 9 T N 3.840 118.319 114.554 -0.125 0.000 2.889 9 T HA 0.572 4.922 4.350 -0.000 0.000 0.291 9 T C -0.109 174.491 174.700 -0.167 0.000 0.995 9 T CA 0.269 62.288 62.100 -0.134 0.000 1.092 9 T CB 1.206 70.005 68.868 -0.115 0.000 0.954 9 T HN 0.930 nan 8.240 nan 0.000 0.506 10 T N 3.239 117.667 114.554 -0.209 0.000 2.671 10 T HA 0.675 5.025 4.350 -0.000 0.000 0.300 10 T C -1.838 172.691 174.700 -0.285 0.000 1.238 10 T CA -0.668 61.284 62.100 -0.247 0.000 1.020 10 T CB 1.071 69.772 68.868 -0.279 0.000 1.503 10 T HN 0.687 nan 8.240 nan 0.000 0.497 11 I N 1.349 121.732 120.570 -0.311 0.000 2.827 11 I HA 0.519 4.689 4.170 -0.000 0.000 0.298 11 I C -1.206 174.762 176.117 -0.249 0.000 1.235 11 I CA -1.250 59.855 61.300 -0.325 0.000 1.021 11 I CB 1.765 39.440 38.000 -0.543 0.000 1.259 11 I HN 0.617 nan 8.210 nan 0.000 0.427 12 L N 5.737 126.853 121.223 -0.180 0.000 2.477 12 L HA 0.284 4.624 4.340 -0.000 0.000 0.272 12 L C -0.531 176.307 176.870 -0.052 0.000 1.157 12 L CA 0.558 55.335 54.840 -0.106 0.000 0.889 12 L CB 0.147 42.187 42.059 -0.032 0.000 1.158 12 L HN 0.489 nan 8.230 nan 0.000 0.473 13 E N 2.763 122.952 120.200 -0.018 0.000 2.415 13 E HA 0.121 4.470 4.350 -0.000 0.000 0.302 13 E C -1.016 175.613 176.600 0.049 0.000 0.907 13 E CA -0.477 55.957 56.400 0.057 0.000 0.798 13 E CB 1.166 30.938 29.700 0.119 0.000 1.315 13 E HN 0.494 nan 8.360 nan 0.000 0.396 14 E N 5.239 125.405 120.200 -0.056 0.000 2.360 14 E HA 0.185 4.535 4.350 -0.000 0.000 0.269 14 E C -1.652 174.623 176.600 -0.542 0.000 1.022 14 E CA -1.555 54.700 56.400 -0.240 0.000 0.887 14 E CB 0.797 30.374 29.700 -0.205 0.000 0.990 14 E HN 0.296 nan 8.360 nan 0.000 0.426 15 P HA 0.063 nan 4.420 nan 0.000 0.259 15 P C -0.275 176.601 177.300 -0.705 0.000 1.530 15 P CA 0.074 62.774 63.100 -0.667 0.000 1.022 15 P CB -0.021 31.314 31.700 -0.609 0.000 1.514 16 Y N -0.106 119.998 120.300 -0.326 0.000 2.220 16 Y HA 0.033 4.583 4.550 -0.000 0.000 0.291 16 Y C 1.335 177.071 175.900 -0.274 0.000 1.129 16 Y CA 0.827 58.804 58.100 -0.205 0.000 1.161 16 Y CB 0.020 38.435 38.460 -0.074 0.000 0.997 16 Y HN -0.248 nan 8.280 nan 0.000 0.522 17 V N 1.280 121.143 119.914 -0.085 0.000 2.612 17 V HA 0.381 4.501 4.120 -0.000 0.000 0.301 17 V C -0.649 175.371 176.094 -0.123 0.000 1.059 17 V CA -0.904 61.305 62.300 -0.150 0.000 0.886 17 V CB 1.765 33.476 31.823 -0.187 0.000 1.007 17 V HN 0.104 nan 8.190 nan 0.000 0.426 18 M N 3.453 123.003 119.600 -0.083 0.000 2.520 18 M HA 0.551 5.030 4.480 -0.000 0.000 0.283 18 M C -1.547 174.802 176.300 0.082 0.000 1.237 18 M CA -0.577 54.723 55.300 -0.001 0.000 0.885 18 M CB 3.053 35.653 32.600 0.000 0.000 1.727 18 M HN 0.513 nan 8.290 nan 0.000 0.468 19 Y N 1.432 121.814 120.300 0.137 0.000 2.359 19 Y HA 0.267 4.816 4.550 -0.001 0.000 0.330 19 Y C 0.527 176.444 175.900 0.028 0.000 1.143 19 Y CA -0.027 58.105 58.100 0.053 0.000 1.318 19 Y CB 0.686 39.145 38.460 -0.002 0.000 1.234 19 Y HN 0.398 nan 8.280 nan 0.000 0.522 20 R N 2.565 123.156 120.500 0.152 0.000 2.543 20 R HA 0.063 4.403 4.340 -0.000 0.000 0.277 20 R C 0.019 176.369 176.300 0.084 0.000 1.074 20 R CA -0.591 55.576 56.100 0.112 0.000 1.076 20 R CB 0.479 30.824 30.300 0.076 0.000 0.993 20 R HN 0.528 nan 8.270 nan 0.000 0.459 21 K N 2.217 122.664 120.400 0.078 0.000 2.243 21 K HA 0.041 4.361 4.320 -0.000 0.000 0.232 21 K C -0.905 175.708 176.600 0.021 0.000 1.237 21 K CA 0.181 56.497 56.287 0.049 0.000 1.161 21 K CB 0.100 32.634 32.500 0.056 0.000 1.505 21 K HN 0.448 nan 8.250 nan 0.000 0.271 22 S N 1.761 117.459 115.700 -0.003 0.000 2.535 22 S HA 0.210 4.680 4.470 -0.000 0.000 0.272 22 S C -0.808 173.760 174.600 -0.054 0.000 1.149 22 S CA -0.796 57.390 58.200 -0.024 0.000 0.888 22 S CB 1.377 64.564 63.200 -0.022 0.000 1.110 22 S HN 0.522 nan 8.310 nan 0.000 0.463 23 D N 2.078 122.444 120.400 -0.055 0.000 2.363 23 D HA 0.189 4.829 4.640 -0.000 0.000 0.214 23 D C 0.021 176.271 176.300 -0.083 0.000 1.093 23 D CA 0.078 54.035 54.000 -0.072 0.000 0.837 23 D CB 0.473 41.240 40.800 -0.055 0.000 0.948 23 D HN 0.424 nan 8.370 nan 0.000 0.507 24 K N 1.698 122.050 120.400 -0.081 0.000 2.230 24 K HA 0.124 4.444 4.320 -0.000 0.000 0.253 24 K C -2.223 174.282 176.600 -0.158 0.000 1.008 24 K CA -1.103 55.132 56.287 -0.086 0.000 0.910 24 K CB 0.269 32.732 32.500 -0.062 0.000 0.994 24 K HN -0.110 nan 8.250 nan 0.000 0.495 25 P HA 0.092 nan 4.420 nan 0.000 0.263 25 P C -1.055 175.958 177.300 -0.479 0.000 1.601 25 P CA 0.324 63.230 63.100 -0.323 0.000 1.161 25 P CB -0.005 31.659 31.700 -0.059 0.000 1.730 26 L N 4.421 125.283 121.223 -0.603 0.000 2.322 26 L HA 0.511 4.851 4.340 -0.000 0.000 0.281 26 L C -0.109 176.405 176.870 -0.593 0.000 1.014 26 L CA -0.943 53.651 54.840 -0.410 0.000 0.815 26 L CB 1.111 43.035 42.059 -0.225 0.000 1.247 26 L HN 0.238 nan 8.230 nan 0.000 0.421 27 Y N 0.383 120.660 120.300 -0.038 0.000 2.605 27 Y HA 0.684 5.234 4.550 -0.001 0.000 0.343 27 Y C 0.981 176.863 175.900 -0.029 0.000 1.036 27 Y CA -0.027 58.051 58.100 -0.036 0.000 1.065 27 Y CB 1.799 40.246 38.460 -0.022 0.000 1.288 27 Y HN 0.761 nan 8.280 nan 0.000 0.481 28 G N 1.412 110.312 108.800 0.167 0.000 2.634 28 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.309 28 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.309 28 G C 0.784 175.767 174.900 0.139 0.000 1.265 28 G CA 0.827 46.004 45.100 0.129 0.000 0.998 28 G HN 0.721 nan 8.290 nan 0.000 0.551 29 N N 1.618 120.404 118.700 0.143 0.000 2.272 29 N HA -0.046 4.694 4.740 -0.000 0.000 0.185 29 N C 1.516 177.145 175.510 0.199 0.000 1.014 29 N CA 1.592 54.788 53.050 0.243 0.000 0.870 29 N CB -0.377 38.174 38.487 0.105 0.000 0.975 29 N HN 0.545 nan 8.380 nan 0.000 0.433 30 D N 0.520 120.965 120.400 0.074 0.000 2.350 30 D HA -0.047 4.593 4.640 -0.000 0.000 0.216 30 D C 1.592 177.856 176.300 -0.059 0.000 0.968 30 D CA 0.368 54.386 54.000 0.029 0.000 0.894 30 D CB -0.049 40.762 40.800 0.018 0.000 0.909 30 D HN 0.334 nan 8.370 nan 0.000 0.520 31 R N -0.631 119.743 120.500 -0.210 0.000 2.235 31 R HA 0.041 4.381 4.340 -0.000 0.000 0.213 31 R C 0.301 176.303 176.300 -0.497 0.000 1.059 31 R CA 0.445 56.294 56.100 -0.419 0.000 0.997 31 R CB 0.118 30.017 30.300 -0.669 0.000 0.884 31 R HN 0.137 nan 8.270 nan 0.000 0.462 32 F N 0.252 120.212 119.950 0.017 0.000 2.523 32 F HA 0.309 4.836 4.527 0.000 0.000 0.329 32 F C 0.361 176.160 175.800 -0.002 0.000 1.061 32 F CA -1.110 56.861 58.000 -0.049 0.000 0.967 32 F CB 1.519 40.454 39.000 -0.108 0.000 1.218 32 F HN -0.079 nan 8.300 nan 0.000 0.480 33 E N 0.223 120.529 120.200 0.176 0.000 2.449 33 E HA 0.822 5.172 4.350 -0.000 0.000 0.278 33 E C -0.808 175.682 176.600 -0.184 0.000 0.992 33 E CA -1.327 55.139 56.400 0.110 0.000 0.807 33 E CB 2.440 32.289 29.700 0.248 0.000 1.350 33 E HN 0.962 nan 8.360 nan 0.000 0.462 34 G N -0.353 108.120 108.800 -0.545 0.000 2.347 34 G HA2 -0.159 3.800 3.960 -0.000 0.000 0.477 34 G HA3 -0.159 3.800 3.960 -0.000 0.000 0.477 34 G C -0.530 173.758 174.900 -1.020 0.000 1.349 34 G CA -0.310 43.969 45.100 -1.368 0.000 1.000 34 G HN 0.691 nan 8.290 nan 0.000 0.605 35 Y N -0.164 119.367 120.300 -1.280 0.000 2.151 35 Y HA -0.179 4.371 4.550 -0.000 0.000 0.284 35 Y C 3.016 178.838 175.900 -0.131 0.000 1.166 35 Y CA 3.183 61.026 58.100 -0.429 0.000 1.163 35 Y CB -0.270 38.153 38.460 -0.062 0.000 0.974 35 Y HN 0.586 nan 8.280 nan 0.000 0.511 36 C N -0.138 119.223 119.300 0.101 0.000 2.435 36 C HA -0.110 4.350 4.460 -0.000 0.000 0.279 36 C C 2.637 177.544 174.990 -0.138 0.000 1.321 36 C CA 0.414 59.428 59.018 -0.007 0.000 1.752 36 C CB -1.294 26.473 27.740 0.045 0.000 1.959 36 C HN 0.584 nan 8.230 nan 0.000 0.500 37 L N 0.815 121.966 121.223 -0.119 0.000 2.093 37 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 37 L C 2.153 178.998 176.870 -0.041 0.000 1.085 37 L CA 1.967 56.774 54.840 -0.055 0.000 0.755 37 L CB -1.481 40.590 42.059 0.021 0.000 0.904 37 L HN 0.335 nan 8.230 nan 0.000 0.435 38 D N -0.182 120.193 120.400 -0.042 0.000 2.117 38 D HA -0.168 4.472 4.640 -0.000 0.000 0.198 38 D C 2.185 178.397 176.300 -0.147 0.000 0.982 38 D CA 0.751 54.739 54.000 -0.021 0.000 0.828 38 D CB -0.110 40.739 40.800 0.081 0.000 0.967 38 D HN 0.111 nan 8.370 nan 0.000 0.464 39 L N 0.627 121.674 121.223 -0.293 0.000 2.012 39 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 39 L C 2.076 178.803 176.870 -0.238 0.000 1.073 39 L CA 1.352 55.996 54.840 -0.326 0.000 0.748 39 L CB -0.738 41.031 42.059 -0.484 0.000 0.891 39 L HN 0.022 nan 8.230 nan 0.000 0.431 40 L N -0.331 120.746 121.223 -0.243 0.000 2.046 40 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 40 L C 2.499 179.166 176.870 -0.337 0.000 1.077 40 L CA 1.810 56.468 54.840 -0.303 0.000 0.747 40 L CB -1.049 40.783 42.059 -0.378 0.000 0.896 40 L HN 0.253 nan 8.230 nan 0.000 0.432 41 K N 0.016 120.311 120.400 -0.175 0.000 2.032 41 K HA -0.171 4.149 4.320 -0.000 0.000 0.209 41 K C 2.022 178.554 176.600 -0.114 0.000 1.048 41 K CA 1.559 57.812 56.287 -0.057 0.000 0.927 41 K CB -0.265 32.259 32.500 0.040 0.000 0.712 41 K HN 0.433 nan 8.250 nan 0.000 0.441 42 E N 0.699 120.831 120.200 -0.113 0.000 2.077 42 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 42 E C 2.244 178.765 176.600 -0.131 0.000 0.989 42 E CA 0.851 57.191 56.400 -0.100 0.000 0.800 42 E CB -0.215 29.437 29.700 -0.080 0.000 0.746 42 E HN 0.306 nan 8.360 nan 0.000 0.452 43 L N 1.293 122.425 121.223 -0.150 0.000 2.017 43 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 43 L C 2.762 179.404 176.870 -0.380 0.000 1.073 43 L CA 1.600 56.371 54.840 -0.115 0.000 0.745 43 L CB -0.729 41.342 42.059 0.020 0.000 0.894 43 L HN 0.160 nan 8.230 nan 0.000 0.432 44 S N -0.454 114.809 115.700 -0.729 0.000 2.383 44 S HA -0.220 4.250 4.470 -0.000 0.000 0.229 44 S C 1.566 175.815 174.600 -0.586 0.000 1.030 44 S CA 1.790 59.215 58.200 -1.293 0.000 1.002 44 S CB -0.769 62.005 63.200 -0.710 0.000 0.829 44 S HN 0.511 nan 8.310 nan 0.000 0.467 45 N N 1.045 119.567 118.700 -0.296 0.000 2.300 45 N HA 0.200 4.940 4.740 -0.000 0.000 0.179 45 N C 1.695 177.141 175.510 -0.108 0.000 1.016 45 N CA 1.236 54.194 53.050 -0.152 0.000 0.876 45 N CB -0.233 38.203 38.487 -0.086 0.000 0.979 45 N HN 0.407 nan 8.380 nan 0.000 0.432 46 I N 0.148 120.657 120.570 -0.101 0.000 2.277 46 I HA -0.165 4.005 4.170 -0.000 0.000 0.243 46 I C 1.393 177.504 176.117 -0.010 0.000 1.094 46 I CA 0.862 62.140 61.300 -0.037 0.000 1.393 46 I CB 0.052 38.046 38.000 -0.010 0.000 1.078 46 I HN 0.078 nan 8.210 nan 0.000 0.417 47 L N 0.431 121.649 121.223 -0.009 0.000 2.270 47 L HA 0.172 4.512 4.340 -0.000 0.000 0.210 47 L C 1.269 178.197 176.870 0.097 0.000 1.104 47 L CA 0.982 55.889 54.840 0.112 0.000 0.804 47 L CB -0.737 41.536 42.059 0.357 0.000 0.937 47 L HN 0.385 nan 8.230 nan 0.000 0.450 48 G N 0.032 108.808 108.800 -0.041 0.000 2.401 48 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.283 48 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.283 48 G C -0.160 174.803 174.900 0.105 0.000 1.117 48 G CA 0.149 45.245 45.100 -0.007 0.000 1.051 48 G HN 0.253 nan 8.290 nan 0.000 0.510 49 F N -1.311 118.698 119.950 0.099 0.000 2.577 49 F HA 0.880 5.407 4.527 0.000 0.000 0.318 49 F C -0.225 175.658 175.800 0.138 0.000 1.065 49 F CA -2.486 55.576 58.000 0.104 0.000 0.929 49 F CB 1.221 40.263 39.000 0.070 0.000 1.237 49 F HN 0.098 nan 8.300 nan 0.000 0.468 50 L N 2.741 124.203 121.223 0.398 0.000 2.379 50 L HA 0.565 4.904 4.340 -0.000 0.000 0.269 50 L C -0.896 176.235 176.870 0.435 0.000 1.084 50 L CA -1.085 53.915 54.840 0.266 0.000 0.802 50 L CB 1.452 43.575 42.059 0.108 0.000 1.175 50 L HN 0.897 nan 8.230 nan 0.000 0.448 51 Y N -1.242 119.168 120.300 0.183 0.000 2.609 51 Y HA 0.624 5.174 4.550 -0.000 0.000 0.336 51 Y C -1.682 174.261 175.900 0.071 0.000 1.129 51 Y CA -1.403 56.776 58.100 0.133 0.000 1.040 51 Y CB 1.501 40.102 38.460 0.235 0.000 1.310 51 Y HN 0.314 nan 8.280 nan 0.000 0.460 52 D N 1.808 122.296 120.400 0.146 0.000 2.549 52 D HA 0.404 5.044 4.640 -0.000 0.000 0.251 52 D C -1.062 175.318 176.300 0.132 0.000 1.153 52 D CA -0.400 53.648 54.000 0.079 0.000 0.861 52 D CB 2.713 43.538 40.800 0.041 0.000 1.207 52 D HN 0.519 nan 8.370 nan 0.000 0.543 53 V N 3.086 123.094 119.914 0.156 0.000 2.530 53 V HA 0.247 4.367 4.120 -0.000 0.000 0.282 53 V C 0.349 176.447 176.094 0.005 0.000 1.048 53 V CA -0.082 62.250 62.300 0.054 0.000 0.997 53 V CB 0.806 32.622 31.823 -0.011 0.000 0.987 53 V HN 0.286 nan 8.190 nan 0.000 0.477 54 K N 5.352 125.709 120.400 -0.072 0.000 2.507 54 K HA 0.524 4.844 4.320 -0.000 0.000 0.252 54 K C -1.014 175.510 176.600 -0.127 0.000 0.943 54 K CA -0.660 55.597 56.287 -0.050 0.000 0.808 54 K CB 2.040 34.529 32.500 -0.017 0.000 1.142 54 K HN 0.510 nan 8.250 nan 0.000 0.426 55 L N 2.612 123.760 121.223 -0.124 0.000 2.490 55 L HA 0.082 4.421 4.340 -0.000 0.000 0.274 55 L C 0.665 177.480 176.870 -0.092 0.000 1.201 55 L CA -0.351 54.399 54.840 -0.150 0.000 0.869 55 L CB 0.620 42.631 42.059 -0.080 0.000 1.123 55 L HN 0.367 nan 8.230 nan 0.000 0.484 56 V N 6.695 126.535 119.914 -0.122 0.000 2.540 56 V HA 0.013 4.132 4.120 -0.000 0.000 0.297 56 V C -1.196 174.866 176.094 -0.053 0.000 1.024 56 V CA -0.835 61.410 62.300 -0.091 0.000 1.105 56 V CB 1.192 32.942 31.823 -0.122 0.000 0.938 56 V HN 0.663 nan 8.190 nan 0.000 0.482 57 P HA -0.128 nan 4.420 nan 0.000 0.215 57 P C 0.901 178.198 177.300 -0.005 0.000 1.153 57 P CA 1.564 64.660 63.100 -0.006 0.000 0.853 57 P CB 0.059 31.760 31.700 0.002 0.000 0.788 58 D N -1.784 118.610 120.400 -0.010 0.000 2.340 58 D HA 0.075 4.715 4.640 -0.000 0.000 0.220 58 D C 1.303 177.596 176.300 -0.012 0.000 1.039 58 D CA 0.573 54.572 54.000 -0.002 0.000 0.866 58 D CB -1.173 39.632 40.800 0.008 0.000 0.913 58 D HN 0.184 nan 8.370 nan 0.000 0.523 59 G N 0.310 109.087 108.800 -0.039 0.000 2.225 59 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.267 59 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.267 59 G C -0.023 174.827 174.900 -0.083 0.000 1.024 59 G CA 0.518 45.579 45.100 -0.066 0.000 0.784 59 G HN 0.506 nan 8.290 nan 0.000 0.507 60 K N -1.586 118.770 120.400 -0.073 0.000 2.208 60 K HA 0.587 4.907 4.320 -0.000 0.000 0.247 60 K C 0.642 177.193 176.600 -0.080 0.000 0.953 60 K CA -1.096 55.176 56.287 -0.025 0.000 0.837 60 K CB 1.235 33.764 32.500 0.048 0.000 1.131 60 K HN 0.007 nan 8.250 nan 0.000 0.431 61 Y N 0.718 121.034 120.300 0.027 0.000 2.153 61 Y HA 0.009 4.559 4.550 -0.000 0.000 0.289 61 Y C 1.179 177.130 175.900 0.084 0.000 1.127 61 Y CA 1.326 59.445 58.100 0.032 0.000 1.131 61 Y CB 0.397 38.873 38.460 0.027 0.000 0.995 61 Y HN 0.808 nan 8.280 nan 0.000 0.505 62 G N -0.735 108.242 108.800 0.294 0.000 2.414 62 G HA2 0.466 4.425 3.960 -0.000 0.000 0.213 62 G HA3 0.466 4.425 3.960 -0.000 0.000 0.213 62 G C -1.558 173.604 174.900 0.436 0.000 1.444 62 G CA -0.532 44.775 45.100 0.345 0.000 1.076 62 G HN 0.452 nan 8.290 nan 0.000 0.638 63 A N 2.403 125.394 122.820 0.286 0.000 2.566 63 A HA 0.997 5.317 4.320 -0.000 0.000 0.292 63 A C -0.129 177.175 177.584 -0.467 0.000 1.112 63 A CA -0.252 51.760 52.037 -0.043 0.000 0.707 63 A CB 1.705 20.687 19.000 -0.030 0.000 1.302 63 A HN 1.480 nan 8.150 nan 0.000 0.409 64 Q N 0.114 119.371 119.800 -0.905 0.000 2.385 64 Q HA 0.687 5.027 4.340 -0.000 0.000 0.262 64 Q C -0.679 175.050 176.000 -0.451 0.000 1.050 64 Q CA -0.979 54.249 55.803 -0.959 0.000 0.903 64 Q CB 1.065 28.860 28.738 -1.572 0.000 1.325 64 Q HN 0.794 nan 8.270 nan 0.000 0.485 65 N N -0.782 117.716 118.700 -0.337 0.000 2.619 65 N HA 0.169 4.909 4.740 -0.000 0.000 0.294 65 N C -0.323 175.096 175.510 -0.152 0.000 1.279 65 N CA -0.659 52.280 53.050 -0.186 0.000 0.867 65 N CB 0.505 38.921 38.487 -0.117 0.000 1.329 65 N HN 0.530 nan 8.380 nan 0.000 0.557 66 D N -0.245 120.098 120.400 -0.096 0.000 2.265 66 D HA -0.125 4.515 4.640 -0.000 0.000 0.208 66 D C 0.447 176.714 176.300 -0.055 0.000 0.977 66 D CA 1.302 55.261 54.000 -0.067 0.000 0.871 66 D CB 0.066 40.839 40.800 -0.045 0.000 0.925 66 D HN 0.595 nan 8.370 nan 0.000 0.485 67 K N -0.743 119.622 120.400 -0.058 0.000 2.404 67 K HA 0.214 4.534 4.320 -0.000 0.000 0.194 67 K C 1.291 177.870 176.600 -0.035 0.000 1.023 67 K CA 0.410 56.676 56.287 -0.036 0.000 1.094 67 K CB 0.960 33.445 32.500 -0.025 0.000 0.841 67 K HN 0.120 nan 8.250 nan 0.000 0.523 68 G N 1.625 110.378 108.800 -0.078 0.000 2.268 68 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.240 68 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.240 68 G C -0.239 174.599 174.900 -0.105 0.000 1.010 68 G CA -0.180 44.876 45.100 -0.073 0.000 0.618 68 G HN 0.404 nan 8.290 nan 0.000 0.516 69 E N 0.057 120.218 120.200 -0.065 0.000 2.529 69 E HA 0.243 4.593 4.350 -0.000 0.000 0.259 69 E C -0.041 176.496 176.600 -0.106 0.000 0.966 69 E CA 0.145 56.541 56.400 -0.007 0.000 0.937 69 E CB 0.326 30.026 29.700 0.000 0.000 0.923 69 E HN 0.454 nan 8.360 nan 0.000 0.468 70 W N 2.606 123.903 121.300 -0.005 0.000 2.415 70 W HA 0.206 4.866 4.660 -0.000 0.000 0.355 70 W C 0.656 177.174 176.519 -0.001 0.000 1.161 70 W CA -0.297 57.048 57.345 0.000 0.000 1.315 70 W CB 0.726 30.184 29.460 -0.004 0.000 1.261 70 W HN 0.566 nan 8.180 nan 0.000 0.636 71 N N -0.068 118.795 118.700 0.271 0.000 3.167 71 N HA 0.752 5.492 4.740 -0.000 0.000 0.323 71 N C 0.405 176.015 175.510 0.166 0.000 1.478 71 N CA -0.035 53.109 53.050 0.158 0.000 0.753 71 N CB 0.099 38.637 38.487 0.085 0.000 1.721 71 N HN 0.751 nan 8.380 nan 0.000 0.618 72 G N -0.300 108.554 108.800 0.090 0.000 2.598 72 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.269 72 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.269 72 G C 0.745 175.656 174.900 0.018 0.000 1.289 72 G CA 0.722 45.852 45.100 0.049 0.000 0.926 72 G HN 0.692 nan 8.290 nan 0.000 0.567 73 M N -0.579 119.010 119.600 -0.019 0.000 2.159 73 M HA -0.111 4.369 4.480 -0.000 0.000 0.263 73 M C 2.793 179.060 176.300 -0.055 0.000 1.063 73 M CA 1.972 57.239 55.300 -0.055 0.000 1.110 73 M CB -0.559 31.991 32.600 -0.083 0.000 1.374 73 M HN 0.378 nan 8.290 nan 0.000 0.411 74 V N 0.766 120.668 119.914 -0.020 0.000 2.287 74 V HA -0.318 3.802 4.120 -0.000 0.000 0.248 74 V C 2.353 178.375 176.094 -0.120 0.000 1.053 74 V CA 2.160 64.386 62.300 -0.124 0.000 1.027 74 V CB -0.837 30.897 31.823 -0.148 0.000 0.646 74 V HN 0.502 nan 8.190 nan 0.000 0.447 75 K N -0.231 120.178 120.400 0.016 0.000 2.097 75 K HA -0.217 4.103 4.320 -0.000 0.000 0.206 75 K C 2.141 178.728 176.600 -0.022 0.000 1.049 75 K CA 1.515 57.820 56.287 0.030 0.000 0.933 75 K CB -0.112 32.450 32.500 0.103 0.000 0.717 75 K HN 0.414 nan 8.250 nan 0.000 0.442 76 E N 1.055 121.237 120.200 -0.029 0.000 2.085 76 E HA -0.207 4.143 4.350 -0.000 0.000 0.194 76 E C 2.136 178.710 176.600 -0.044 0.000 0.994 76 E CA 1.169 57.547 56.400 -0.037 0.000 0.801 76 E CB -0.264 29.407 29.700 -0.049 0.000 0.743 76 E HN 0.399 nan 8.360 nan 0.000 0.453 77 L N 0.374 121.550 121.223 -0.078 0.000 2.027 77 L HA -0.145 4.195 4.340 -0.000 0.000 0.206 77 L C 2.627 179.484 176.870 -0.022 0.000 1.074 77 L CA 0.869 55.663 54.840 -0.077 0.000 0.745 77 L CB -0.434 41.527 42.059 -0.162 0.000 0.898 77 L HN 0.078 nan 8.230 nan 0.000 0.433 78 I N 0.039 120.550 120.570 -0.098 0.000 2.208 78 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 78 I C 1.487 177.507 176.117 -0.162 0.000 1.097 78 I CA 1.264 62.491 61.300 -0.122 0.000 1.363 78 I CB -0.331 37.574 38.000 -0.157 0.000 1.051 78 I HN 0.268 nan 8.210 nan 0.000 0.413 79 D N -0.593 119.742 120.400 -0.108 0.000 2.349 79 D HA -0.050 4.590 4.640 -0.000 0.000 0.224 79 D C 0.283 176.536 176.300 -0.079 0.000 1.029 79 D CA 0.417 54.336 54.000 -0.136 0.000 0.879 79 D CB -0.170 40.595 40.800 -0.058 0.000 0.906 79 D HN 0.270 nan 8.370 nan 0.000 0.528 80 H N -0.967 118.068 119.070 -0.058 0.000 2.820 80 H HA -0.169 4.387 4.556 -0.000 0.000 0.295 80 H C 0.965 176.263 175.328 -0.051 0.000 1.187 80 H CA 0.505 56.519 56.048 -0.057 0.000 1.144 80 H CB -2.007 27.729 29.762 -0.043 0.000 1.354 80 H HN 0.335 nan 8.280 nan 0.000 0.395 81 R N -0.490 120.042 120.500 0.053 0.000 2.317 81 R HA 0.519 4.859 4.340 -0.000 0.000 0.208 81 R C 0.667 176.957 176.300 -0.016 0.000 0.914 81 R CA 0.775 56.883 56.100 0.013 0.000 1.060 81 R CB 0.914 31.213 30.300 -0.000 0.000 1.015 81 R HN 0.293 nan 8.270 nan 0.000 0.498 82 A N -0.021 122.781 122.820 -0.031 0.000 2.515 82 A HA 0.299 4.619 4.320 -0.000 0.000 0.298 82 A C -0.590 176.931 177.584 -0.105 0.000 1.059 82 A CA -0.808 51.184 52.037 -0.074 0.000 0.698 82 A CB 1.615 20.563 19.000 -0.087 0.000 1.289 82 A HN -0.031 nan 8.150 nan 0.000 0.404 83 D N 0.377 120.683 120.400 -0.157 0.000 2.277 83 D HA 0.176 4.816 4.640 -0.000 0.000 0.209 83 D C 0.124 176.278 176.300 -0.243 0.000 0.970 83 D CA 1.238 55.109 54.000 -0.216 0.000 0.874 83 D CB 0.342 40.957 40.800 -0.308 0.000 0.982 83 D HN 0.463 nan 8.370 nan 0.000 0.504 84 L N -0.122 120.954 121.223 -0.244 0.000 2.393 84 L HA 0.599 4.939 4.340 -0.000 0.000 0.260 84 L C -1.020 175.745 176.870 -0.175 0.000 1.002 84 L CA -1.086 53.618 54.840 -0.227 0.000 0.818 84 L CB 2.475 44.357 42.059 -0.294 0.000 1.369 84 L HN -0.260 nan 8.230 nan 0.000 0.412 85 A N 1.880 124.612 122.820 -0.146 0.000 2.291 85 A HA 0.741 5.061 4.320 -0.000 0.000 0.311 85 A C -0.889 176.659 177.584 -0.060 0.000 1.224 85 A CA -0.449 51.520 52.037 -0.113 0.000 0.821 85 A CB 1.147 20.083 19.000 -0.108 0.000 1.172 85 A HN 0.358 nan 8.150 nan 0.000 0.494 86 V N 2.277 122.141 119.914 -0.083 0.000 2.304 86 V HA 0.760 4.880 4.120 -0.000 0.000 0.278 86 V C 0.308 176.368 176.094 -0.056 0.000 1.018 86 V CA 0.478 62.742 62.300 -0.058 0.000 0.814 86 V CB 0.350 32.090 31.823 -0.138 0.000 1.021 86 V HN 1.405 nan 8.190 nan 0.000 0.440 87 A N 6.504 129.342 122.820 0.030 0.000 2.540 87 A HA 0.860 5.180 4.320 -0.000 0.000 0.291 87 A C -3.060 174.472 177.584 -0.087 0.000 1.083 87 A CA -1.071 50.941 52.037 -0.042 0.000 0.650 87 A CB 1.615 20.563 19.000 -0.087 0.000 1.292 87 A HN 0.416 nan 8.150 nan 0.000 0.435 88 P HA 0.304 nan 4.420 nan 0.000 0.241 88 P C -0.922 175.820 177.300 -0.931 0.000 1.760 88 P CA 0.264 62.528 63.100 -1.394 0.000 1.081 88 P CB -0.362 30.260 31.700 -1.797 0.000 1.975 89 L N 2.569 123.576 121.223 -0.361 0.000 2.280 89 L HA 0.366 4.706 4.340 -0.000 0.000 0.287 89 L C 0.018 176.970 176.870 0.137 0.000 1.023 89 L CA -0.054 54.814 54.840 0.047 0.000 0.819 89 L CB 1.106 43.315 42.059 0.248 0.000 1.212 89 L HN -0.036 nan 8.230 nan 0.000 0.420 90 T N 6.270 120.890 114.554 0.109 0.000 2.870 90 T HA 0.330 4.679 4.350 -0.000 0.000 0.300 90 T C 0.539 175.091 174.700 -0.245 0.000 0.989 90 T CA 0.098 62.217 62.100 0.032 0.000 1.139 90 T CB 0.032 68.901 68.868 0.002 0.000 0.920 90 T HN 0.404 nan 8.240 nan 0.000 0.537 91 I N 4.543 124.793 120.570 -0.534 0.000 2.436 91 I HA 0.197 4.367 4.170 -0.000 0.000 0.289 91 I C 1.106 176.933 176.117 -0.483 0.000 1.083 91 I CA -0.069 60.585 61.300 -1.077 0.000 1.372 91 I CB 0.083 37.581 38.000 -0.837 0.000 1.408 91 I HN 0.698 nan 8.210 nan 0.000 0.516 92 T N 1.960 116.321 114.554 -0.321 0.000 2.906 92 T HA 0.247 4.597 4.350 -0.000 0.000 0.295 92 T C 0.643 175.390 174.700 0.078 0.000 1.075 92 T CA -0.689 61.389 62.100 -0.038 0.000 1.005 92 T CB 1.431 70.338 68.868 0.064 0.000 1.136 92 T HN 0.494 nan 8.240 nan 0.000 0.498 93 Y N 2.409 122.716 120.300 0.011 0.000 2.081 93 Y HA -0.147 4.403 4.550 -0.000 0.000 0.280 93 Y C 2.389 178.350 175.900 0.102 0.000 1.163 93 Y CA 2.390 60.517 58.100 0.044 0.000 1.135 93 Y CB -0.667 37.812 38.460 0.032 0.000 0.970 93 Y HN 0.495 nan 8.280 nan 0.000 0.498 94 V N 0.898 120.914 119.914 0.169 0.000 2.407 94 V HA -0.268 3.851 4.120 -0.000 0.000 0.248 94 V C 2.330 178.537 176.094 0.188 0.000 1.055 94 V CA 2.345 64.738 62.300 0.155 0.000 1.049 94 V CB -0.420 31.596 31.823 0.320 0.000 0.662 94 V HN 0.492 nan 8.190 nan 0.000 0.455 95 R N -0.425 120.196 120.500 0.202 0.000 2.090 95 R HA -0.054 4.286 4.340 -0.000 0.000 0.228 95 R C 2.203 178.528 176.300 0.041 0.000 1.110 95 R CA 1.342 57.491 56.100 0.082 0.000 0.973 95 R CB -0.276 30.203 30.300 0.298 0.000 0.869 95 R HN 0.534 nan 8.270 nan 0.000 0.440 96 E N 0.910 121.181 120.200 0.118 0.000 2.333 96 E HA -0.177 4.173 4.350 -0.000 0.000 0.198 96 E C 1.427 177.985 176.600 -0.069 0.000 1.007 96 E CA 0.965 57.407 56.400 0.070 0.000 0.845 96 E CB 0.095 29.835 29.700 0.067 0.000 0.766 96 E HN 0.360 nan 8.360 nan 0.000 0.507 97 K N 0.289 120.610 120.400 -0.131 0.000 2.217 97 K HA -0.063 4.256 4.320 -0.000 0.000 0.202 97 K C 2.062 178.595 176.600 -0.112 0.000 1.051 97 K CA 1.181 57.392 56.287 -0.127 0.000 0.952 97 K CB 0.302 32.740 32.500 -0.103 0.000 0.736 97 K HN 0.082 nan 8.250 nan 0.000 0.453 98 V N -1.870 117.928 119.914 -0.192 0.000 3.612 98 V HA 0.300 4.420 4.120 -0.000 0.000 0.268 98 V C 0.485 176.404 176.094 -0.292 0.000 1.365 98 V CA -0.462 61.675 62.300 -0.272 0.000 1.044 98 V CB -0.356 31.163 31.823 -0.507 0.000 0.820 98 V HN 0.161 nan 8.190 nan 0.000 0.444 99 I N -2.949 117.447 120.570 -0.290 0.000 3.191 99 I HA 0.782 4.952 4.170 -0.000 0.000 0.313 99 I C -1.472 174.496 176.117 -0.248 0.000 1.193 99 I CA -0.796 60.318 61.300 -0.310 0.000 0.968 99 I CB 2.166 39.883 38.000 -0.472 0.000 1.262 99 I HN -0.190 nan 8.210 nan 0.000 0.456 100 D N 1.279 121.530 120.400 -0.248 0.000 2.385 100 D HA 0.660 5.300 4.640 -0.000 0.000 0.254 100 D C -1.354 174.800 176.300 -0.244 0.000 1.053 100 D CA 0.153 54.080 54.000 -0.122 0.000 0.992 100 D CB 1.878 42.644 40.800 -0.057 0.000 1.145 100 D HN 0.386 nan 8.370 nan 0.000 0.523 101 F N -0.186 119.756 119.950 -0.012 0.000 2.591 101 F HA 0.231 4.757 4.527 -0.000 0.000 0.309 101 F C 0.687 176.505 175.800 0.030 0.000 1.098 101 F CA -0.914 57.093 58.000 0.011 0.000 0.937 101 F CB 1.651 40.656 39.000 0.009 0.000 1.250 101 F HN 0.161 nan 8.300 nan 0.000 0.447 102 S N 1.683 117.545 115.700 0.270 0.000 2.596 102 S HA 0.352 4.822 4.470 -0.000 0.000 0.260 102 S C -0.097 174.615 174.600 0.187 0.000 1.336 102 S CA -0.884 57.436 58.200 0.201 0.000 0.993 102 S CB 0.591 63.917 63.200 0.209 0.000 0.923 102 S HN 0.587 nan 8.310 nan 0.000 0.567 103 K N 1.396 121.874 120.400 0.131 0.000 2.286 103 K HA 0.223 4.543 4.320 -0.000 0.000 0.256 103 K C -2.320 174.333 176.600 0.088 0.000 0.999 103 K CA -1.330 55.006 56.287 0.082 0.000 0.908 103 K CB -0.253 32.286 32.500 0.064 0.000 0.981 103 K HN 0.527 nan 8.250 nan 0.000 0.500 104 P HA -0.018 nan 4.420 nan 0.000 0.275 104 P C -0.217 177.093 177.300 0.016 0.000 1.227 104 P CA 0.028 63.083 63.100 -0.075 0.000 0.781 104 P CB 0.227 31.824 31.700 -0.172 0.000 0.906 105 F N 0.651 120.677 119.950 0.126 0.000 2.754 105 F HA 0.474 5.002 4.527 0.000 0.000 0.297 105 F C 0.647 176.536 175.800 0.148 0.000 1.122 105 F CA -0.278 57.818 58.000 0.161 0.000 1.400 105 F CB 0.068 39.206 39.000 0.230 0.000 1.117 105 F HN 0.110 nan 8.300 nan 0.000 0.587 106 M N 0.601 120.057 119.600 -0.240 0.000 2.413 106 M HA 0.468 4.948 4.480 -0.000 0.000 0.287 106 M C -1.716 174.368 176.300 -0.360 0.000 1.186 106 M CA -0.222 54.961 55.300 -0.195 0.000 0.927 106 M CB 2.285 34.823 32.600 -0.104 0.000 1.715 106 M HN -0.086 nan 8.290 nan 0.000 0.478 107 T N 5.501 119.885 114.554 -0.284 0.000 2.841 107 T HA 0.825 5.175 4.350 -0.000 0.000 0.283 107 T C -0.948 173.566 174.700 -0.310 0.000 1.000 107 T CA -0.645 61.276 62.100 -0.299 0.000 0.977 107 T CB 1.221 69.974 68.868 -0.192 0.000 0.979 107 T HN 0.653 nan 8.240 nan 0.000 0.446 108 L N 0.056 121.069 121.223 -0.350 0.000 2.502 108 L HA 1.094 5.434 4.340 -0.000 0.000 0.253 108 L C -0.443 176.273 176.870 -0.257 0.000 1.070 108 L CA -1.176 53.485 54.840 -0.299 0.000 0.871 108 L CB 1.805 43.639 42.059 -0.375 0.000 1.487 108 L HN 0.792 nan 8.230 nan 0.000 0.408 109 G N 0.022 108.695 108.800 -0.211 0.000 2.673 109 G HA2 0.548 4.507 3.960 -0.000 0.000 0.292 109 G HA3 0.548 4.507 3.960 -0.000 0.000 0.292 109 G C -1.276 173.503 174.900 -0.202 0.000 1.450 109 G CA -0.944 44.019 45.100 -0.229 0.000 0.837 109 G HN 0.696 nan 8.290 nan 0.000 0.505 110 I N 1.291 121.694 120.570 -0.278 0.000 2.775 110 I HA 0.314 4.484 4.170 -0.000 0.000 0.290 110 I C 0.931 176.958 176.117 -0.151 0.000 1.203 110 I CA 0.786 61.955 61.300 -0.218 0.000 1.433 110 I CB 1.197 38.980 38.000 -0.361 0.000 1.354 110 I HN 0.450 nan 8.210 nan 0.000 0.579 111 S N 5.822 121.491 115.700 -0.052 0.000 2.819 111 S HA 0.694 5.164 4.470 -0.000 0.000 0.299 111 S C -0.923 173.691 174.600 0.022 0.000 1.192 111 S CA -0.713 57.475 58.200 -0.020 0.000 0.847 111 S CB 1.196 64.386 63.200 -0.015 0.000 1.224 111 S HN 0.393 nan 8.310 nan 0.000 0.537 112 I N 2.329 122.913 120.570 0.023 0.000 2.433 112 I HA 0.483 4.653 4.170 -0.000 0.000 0.292 112 I C -1.194 174.962 176.117 0.064 0.000 1.001 112 I CA -0.766 60.550 61.300 0.026 0.000 1.119 112 I CB 1.786 39.773 38.000 -0.022 0.000 1.289 112 I HN 0.394 nan 8.210 nan 0.000 0.438 113 L N 8.368 129.645 121.223 0.091 0.000 2.287 113 L HA 0.573 4.912 4.340 -0.000 0.000 0.287 113 L C -1.374 175.619 176.870 0.206 0.000 1.022 113 L CA -0.054 54.865 54.840 0.132 0.000 0.814 113 L CB 0.757 42.894 42.059 0.130 0.000 1.217 113 L HN 0.532 nan 8.230 nan 0.000 0.420 114 Y N 3.354 123.672 120.300 0.029 0.000 2.725 114 Y HA 0.638 5.188 4.550 -0.000 0.000 0.333 114 Y C -0.532 175.390 175.900 0.036 0.000 1.242 114 Y CA -1.204 56.913 58.100 0.028 0.000 1.059 114 Y CB 1.133 39.592 38.460 -0.003 0.000 1.306 114 Y HN 0.602 nan 8.280 nan 0.000 0.454 115 R N 2.152 122.250 120.500 -0.671 0.000 2.774 115 R HA 0.315 4.654 4.340 -0.000 0.000 0.269 115 R C -0.546 175.644 176.300 -0.184 0.000 1.068 115 R CA -0.312 55.534 56.100 -0.424 0.000 1.180 115 R CB 0.197 30.175 30.300 -0.536 0.000 1.077 115 R HN 0.537 nan 8.270 nan 0.000 0.513 116 K N -0.181 120.170 120.400 -0.081 0.000 2.127 116 K HA 0.386 4.705 4.320 -0.000 0.000 0.240 116 K C 0.620 177.221 176.600 0.002 0.000 1.024 116 K CA 0.028 56.314 56.287 -0.003 0.000 0.918 116 K CB 0.692 33.193 32.500 0.002 0.000 1.108 116 K HN 0.704 nan 8.250 nan 0.000 0.485 117 G N 0.919 109.736 108.800 0.030 0.000 2.179 117 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.257 117 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.257 117 G C 0.067 174.999 174.900 0.053 0.000 1.010 117 G CA 0.920 46.038 45.100 0.032 0.000 0.736 117 G HN 0.696 nan 8.290 nan 0.000 0.513 118 T N -3.310 111.302 114.554 0.097 0.000 2.912 118 T HA 0.709 5.059 4.350 -0.000 0.000 0.288 118 T C -0.827 173.931 174.700 0.096 0.000 1.030 118 T CA -1.052 61.128 62.100 0.134 0.000 1.020 118 T CB 2.484 71.534 68.868 0.305 0.000 1.056 118 T HN -0.111 nan 8.240 nan 0.000 0.480 119 P HA 0.119 nan 4.420 nan 0.000 0.222 119 P C 0.346 177.650 177.300 0.007 0.000 1.147 119 P CA 0.250 63.367 63.100 0.029 0.000 0.790 119 P CB -0.066 31.645 31.700 0.018 0.000 0.780 120 I N 1.117 121.684 120.570 -0.005 0.000 2.828 120 I HA -0.115 4.055 4.170 -0.000 0.000 0.292 120 I C 1.042 177.129 176.117 -0.051 0.000 1.206 120 I CA 1.158 62.409 61.300 -0.082 0.000 1.420 120 I CB -0.122 37.739 38.000 -0.232 0.000 1.368 120 I HN -0.010 nan 8.210 nan 0.000 0.556 121 D N 3.282 123.646 120.400 -0.059 0.000 2.520 121 D HA 0.112 4.752 4.640 -0.000 0.000 0.223 121 D C 0.184 176.458 176.300 -0.043 0.000 1.186 121 D CA 0.249 54.229 54.000 -0.034 0.000 0.821 121 D CB 0.743 41.531 40.800 -0.020 0.000 1.072 121 D HN 0.665 nan 8.370 nan 0.000 0.518 122 S N -1.978 113.678 115.700 -0.073 0.000 2.669 122 S HA 0.567 5.037 4.470 -0.000 0.000 0.266 122 S C 0.912 175.455 174.600 -0.094 0.000 1.149 122 S CA -0.227 57.938 58.200 -0.059 0.000 0.842 122 S CB 0.516 63.697 63.200 -0.032 0.000 1.160 122 S HN -0.092 nan 8.310 nan 0.000 0.487 123 A N 0.675 123.472 122.820 -0.038 0.000 1.930 123 A HA 0.033 4.353 4.320 -0.000 0.000 0.217 123 A C 1.518 179.048 177.584 -0.090 0.000 1.175 123 A CA 2.068 54.085 52.037 -0.034 0.000 0.627 123 A CB -1.397 17.718 19.000 0.191 0.000 0.815 123 A HN 0.778 nan 8.150 nan 0.000 0.443 124 D N 0.540 120.904 120.400 -0.061 0.000 2.123 124 D HA -0.129 4.511 4.640 -0.000 0.000 0.196 124 D C 1.162 177.391 176.300 -0.118 0.000 0.992 124 D CA 1.479 55.431 54.000 -0.081 0.000 0.833 124 D CB -0.382 40.381 40.800 -0.062 0.000 0.954 124 D HN 0.378 nan 8.370 nan 0.000 0.455 125 D N -0.470 119.853 120.400 -0.128 0.000 2.263 125 D HA -0.068 4.572 4.640 -0.000 0.000 0.208 125 D C 2.042 178.209 176.300 -0.222 0.000 0.971 125 D CA 0.384 54.296 54.000 -0.147 0.000 0.867 125 D CB -0.027 40.695 40.800 -0.131 0.000 0.929 125 D HN 0.275 nan 8.370 nan 0.000 0.492 126 L N -0.056 120.971 121.223 -0.326 0.000 2.221 126 L HA 0.124 4.464 4.340 -0.000 0.000 0.202 126 L C 2.346 178.895 176.870 -0.535 0.000 1.074 126 L CA 0.628 55.142 54.840 -0.544 0.000 0.795 126 L CB -0.293 41.233 42.059 -0.889 0.000 0.960 126 L HN -0.065 nan 8.230 nan 0.000 0.458 127 A N 1.134 123.719 122.820 -0.392 0.000 2.070 127 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 127 A C 1.991 179.525 177.584 -0.082 0.000 1.159 127 A CA 1.534 53.466 52.037 -0.176 0.000 0.656 127 A CB -0.421 18.540 19.000 -0.065 0.000 0.800 127 A HN 0.527 nan 8.150 nan 0.000 0.453 128 K N -0.498 119.841 120.400 -0.101 0.000 2.410 128 K HA 0.186 4.506 4.320 -0.000 0.000 0.200 128 K C -0.044 176.526 176.600 -0.049 0.000 1.023 128 K CA -0.059 56.196 56.287 -0.055 0.000 1.149 128 K CB 0.025 32.496 32.500 -0.049 0.000 0.859 128 K HN 0.543 nan 8.250 nan 0.000 0.514 129 Q N -1.252 118.503 119.800 -0.076 0.000 2.501 129 Q HA 0.288 4.628 4.340 -0.000 0.000 0.288 129 Q C -0.021 175.940 176.000 -0.065 0.000 1.051 129 Q CA -0.915 54.857 55.803 -0.052 0.000 0.788 129 Q CB 1.681 30.382 28.738 -0.061 0.000 1.469 129 Q HN -0.064 nan 8.270 nan 0.000 0.416 130 T N -1.442 113.118 114.554 0.009 0.000 3.041 130 T HA 0.205 4.555 4.350 -0.000 0.000 0.276 130 T C 0.443 175.238 174.700 0.158 0.000 0.948 130 T CA -0.011 62.150 62.100 0.102 0.000 0.885 130 T CB 0.148 69.169 68.868 0.256 0.000 1.175 130 T HN 0.476 nan 8.240 nan 0.000 0.529 131 K N 1.235 121.691 120.400 0.094 0.000 2.147 131 K HA 0.172 4.492 4.320 -0.000 0.000 0.205 131 K C 0.696 177.374 176.600 0.130 0.000 1.049 131 K CA 0.703 57.052 56.287 0.103 0.000 0.936 131 K CB -0.116 32.428 32.500 0.072 0.000 0.722 131 K HN 0.489 nan 8.250 nan 0.000 0.446 132 I N 2.851 123.487 120.570 0.110 0.000 2.304 132 I HA 0.051 4.221 4.170 -0.000 0.000 0.291 132 I C 0.287 176.522 176.117 0.196 0.000 1.018 132 I CA -0.517 60.868 61.300 0.143 0.000 1.260 132 I CB 1.011 39.042 38.000 0.052 0.000 1.390 132 I HN -0.118 nan 8.210 nan 0.000 0.475 133 E N 6.622 126.990 120.200 0.280 0.000 2.360 133 E HA 0.178 4.528 4.350 -0.000 0.000 0.269 133 E C -1.194 175.516 176.600 0.183 0.000 1.022 133 E CA 0.067 56.680 56.400 0.355 0.000 0.887 133 E CB 1.165 31.119 29.700 0.422 0.000 0.990 133 E HN 0.472 nan 8.360 nan 0.000 0.426 134 Y N -0.731 119.626 120.300 0.096 0.000 2.470 134 Y HA 0.726 5.276 4.550 -0.000 0.000 0.341 134 Y C -0.061 175.814 175.900 -0.042 0.000 1.021 134 Y CA -0.917 57.026 58.100 -0.263 0.000 1.025 134 Y CB 1.456 39.733 38.460 -0.305 0.000 1.266 134 Y HN 0.495 nan 8.280 nan 0.000 0.448 135 G N 0.711 109.495 108.800 -0.026 0.000 2.753 135 G HA2 0.860 4.819 3.960 -0.000 0.000 0.303 135 G HA3 0.860 4.819 3.960 -0.000 0.000 0.303 135 G C -1.781 173.189 174.900 0.116 0.000 1.242 135 G CA -0.494 44.668 45.100 0.102 0.000 0.810 135 G HN 1.362 nan 8.290 nan 0.000 0.515 136 A N -1.618 121.308 122.820 0.176 0.000 2.588 136 A HA 0.723 5.043 4.320 -0.000 0.000 0.290 136 A C -1.017 176.678 177.584 0.185 0.000 1.136 136 A CA -0.421 51.723 52.037 0.177 0.000 0.681 136 A CB 0.953 20.054 19.000 0.168 0.000 1.282 136 A HN 1.445 nan 8.150 nan 0.000 0.421 137 V N 2.040 122.052 119.914 0.163 0.000 2.485 137 V HA 0.125 4.245 4.120 -0.000 0.000 0.287 137 V C 1.158 177.333 176.094 0.136 0.000 1.022 137 V CA 0.204 62.584 62.300 0.135 0.000 1.067 137 V CB 0.353 32.245 31.823 0.115 0.000 0.967 137 V HN 0.813 nan 8.190 nan 0.000 0.479 138 R N 4.729 125.303 120.500 0.122 0.000 2.502 138 R HA 0.005 4.345 4.340 -0.000 0.000 0.292 138 R C 0.190 176.557 176.300 0.113 0.000 0.998 138 R CA 0.255 56.431 56.100 0.127 0.000 1.056 138 R CB -0.135 30.224 30.300 0.099 0.000 0.939 138 R HN 0.886 nan 8.270 nan 0.000 0.411 139 D N 1.213 121.688 120.400 0.125 0.000 3.041 139 D HA -0.137 4.502 4.640 -0.000 0.000 0.220 139 D C -0.009 176.338 176.300 0.078 0.000 1.157 139 D CA 1.620 55.676 54.000 0.094 0.000 0.876 139 D CB -1.314 39.531 40.800 0.076 0.000 1.107 139 D HN 0.762 nan 8.370 nan 0.000 0.422 140 G N -0.626 108.228 108.800 0.091 0.000 2.488 140 G HA2 0.467 4.427 3.960 -0.000 0.000 0.318 140 G HA3 0.467 4.427 3.960 -0.000 0.000 0.318 140 G C 1.234 176.176 174.900 0.071 0.000 1.188 140 G CA 0.160 45.304 45.100 0.074 0.000 0.944 140 G HN 0.151 nan 8.290 nan 0.000 0.495 141 S N -0.486 115.242 115.700 0.046 0.000 2.387 141 S HA -0.204 4.266 4.470 -0.000 0.000 0.230 141 S C 2.093 176.744 174.600 0.085 0.000 1.035 141 S CA 2.260 60.485 58.200 0.042 0.000 1.014 141 S CB -0.768 62.433 63.200 0.003 0.000 0.836 141 S HN 0.498 nan 8.310 nan 0.000 0.466 142 T N 2.155 116.773 114.554 0.106 0.000 2.746 142 T HA 0.010 4.360 4.350 -0.000 0.000 0.267 142 T C 1.736 176.646 174.700 0.349 0.000 1.039 142 T CA 1.534 63.747 62.100 0.188 0.000 1.142 142 T CB -0.393 68.576 68.868 0.167 0.000 0.866 142 T HN 0.438 nan 8.240 nan 0.000 0.444 143 M N 0.890 120.647 119.600 0.262 0.000 2.099 143 M HA -0.151 4.329 4.480 -0.000 0.000 0.262 143 M C 2.287 178.655 176.300 0.114 0.000 1.067 143 M CA 1.589 57.058 55.300 0.281 0.000 1.124 143 M CB -0.614 32.132 32.600 0.243 0.000 1.353 143 M HN 0.194 nan 8.290 nan 0.000 0.410 144 T N 1.016 115.598 114.554 0.046 0.000 2.653 144 T HA -0.243 4.107 4.350 -0.000 0.000 0.268 144 T C 1.326 175.969 174.700 -0.096 0.000 1.035 144 T CA 2.070 64.129 62.100 -0.069 0.000 1.154 144 T CB -0.756 68.104 68.868 -0.014 0.000 0.862 144 T HN 0.530 nan 8.240 nan 0.000 0.441 145 F N 1.347 121.224 119.950 -0.122 0.000 2.043 145 F HA -0.183 4.344 4.527 -0.000 0.000 0.297 145 F C 1.807 177.443 175.800 -0.272 0.000 1.121 145 F CA 1.453 59.323 58.000 -0.217 0.000 1.199 145 F CB -0.713 38.112 39.000 -0.291 0.000 0.968 145 F HN 0.129 nan 8.300 nan 0.000 0.478 146 F N 0.697 120.569 119.950 -0.129 0.000 2.250 146 F HA -0.174 4.353 4.527 -0.000 0.000 0.301 146 F C 2.459 177.937 175.800 -0.537 0.000 1.077 146 F CA 1.613 59.505 58.000 -0.181 0.000 1.348 146 F CB -0.666 38.465 39.000 0.218 0.000 1.040 146 F HN -0.015 nan 8.300 nan 0.000 0.509 147 K N 1.321 121.262 120.400 -0.765 0.000 2.103 147 K HA -0.103 4.217 4.320 -0.000 0.000 0.204 147 K C 1.524 177.725 176.600 -0.665 0.000 1.052 147 K CA 1.378 56.849 56.287 -1.359 0.000 0.945 147 K CB -0.097 31.574 32.500 -1.383 0.000 0.722 147 K HN 0.241 nan 8.250 nan 0.000 0.443 148 K N 0.643 120.759 120.400 -0.473 0.000 2.323 148 K HA 0.057 4.377 4.320 -0.000 0.000 0.197 148 K C 0.794 177.194 176.600 -0.332 0.000 1.043 148 K CA -0.107 55.982 56.287 -0.330 0.000 0.997 148 K CB 0.274 32.623 32.500 -0.252 0.000 0.807 148 K HN -0.040 nan 8.250 nan 0.000 0.497 149 S N 1.619 117.028 115.700 -0.484 0.000 2.563 149 S HA -0.025 4.445 4.470 -0.000 0.000 0.294 149 S C 0.589 175.072 174.600 -0.196 0.000 1.279 149 S CA 0.185 58.116 58.200 -0.447 0.000 1.069 149 S CB 0.428 63.229 63.200 -0.666 0.000 0.828 149 S HN 0.164 nan 8.310 nan 0.000 0.497 150 K N 3.853 124.169 120.400 -0.140 0.000 2.372 150 K HA 0.273 4.593 4.320 -0.000 0.000 0.200 150 K C -0.240 176.328 176.600 -0.054 0.000 1.022 150 K CA -0.003 56.240 56.287 -0.073 0.000 1.125 150 K CB 0.175 32.635 32.500 -0.066 0.000 0.855 150 K HN 0.618 nan 8.250 nan 0.000 0.524 151 I N 1.905 122.441 120.570 -0.056 0.000 2.421 151 I HA -0.063 4.107 4.170 -0.000 0.000 0.291 151 I C 1.227 177.281 176.117 -0.105 0.000 1.089 151 I CA -0.086 61.165 61.300 -0.080 0.000 1.354 151 I CB 1.131 39.089 38.000 -0.070 0.000 1.413 151 I HN 0.118 nan 8.210 nan 0.000 0.513 152 S N 3.558 119.203 115.700 -0.092 0.000 2.425 152 S HA -0.345 4.125 4.470 -0.000 0.000 0.256 152 S C 2.045 176.607 174.600 -0.063 0.000 1.101 152 S CA 2.636 60.798 58.200 -0.062 0.000 1.188 152 S CB -0.427 62.734 63.200 -0.066 0.000 1.085 152 S HN 0.862 nan 8.310 nan 0.000 0.439 153 T N 0.030 114.474 114.554 -0.183 0.000 2.915 153 T HA -0.025 4.324 4.350 -0.000 0.000 0.269 153 T C 1.345 176.044 174.700 -0.000 0.000 1.071 153 T CA 0.977 62.979 62.100 -0.162 0.000 1.132 153 T CB -0.373 68.325 68.868 -0.284 0.000 0.878 153 T HN 0.635 nan 8.240 nan 0.000 0.479 154 Y N 0.663 121.057 120.300 0.158 0.000 2.544 154 Y HA 0.233 4.783 4.550 -0.000 0.000 0.286 154 Y C 2.484 178.580 175.900 0.327 0.000 1.141 154 Y CA 0.106 58.383 58.100 0.294 0.000 1.299 154 Y CB 0.112 38.605 38.460 0.055 0.000 1.030 154 Y HN 0.334 nan 8.280 nan 0.000 0.543 155 E N 0.818 121.191 120.200 0.288 0.000 2.112 155 E HA -0.159 4.191 4.350 -0.000 0.000 0.190 155 E C 1.918 178.703 176.600 0.308 0.000 0.979 155 E CA 0.674 57.239 56.400 0.275 0.000 0.814 155 E CB 0.039 29.827 29.700 0.147 0.000 0.762 155 E HN 0.324 nan 8.360 nan 0.000 0.460 156 K N 0.741 121.286 120.400 0.242 0.000 2.062 156 K HA -0.068 4.252 4.320 -0.000 0.000 0.205 156 K C 2.133 178.918 176.600 0.308 0.000 1.051 156 K CA 0.891 57.308 56.287 0.217 0.000 0.941 156 K CB 0.090 32.675 32.500 0.142 0.000 0.719 156 K HN 0.039 nan 8.250 nan 0.000 0.440 157 M N -0.274 119.565 119.600 0.400 0.000 2.117 157 M HA -0.205 4.275 4.480 -0.000 0.000 0.262 157 M C 2.087 178.663 176.300 0.461 0.000 1.065 157 M CA 1.569 57.179 55.300 0.517 0.000 1.114 157 M CB -0.479 32.427 32.600 0.511 0.000 1.361 157 M HN 0.423 nan 8.290 nan 0.000 0.408 158 W N 1.206 122.687 121.300 0.301 0.000 2.374 158 W HA -0.151 4.508 4.660 -0.000 0.000 0.288 158 W C 2.049 178.653 176.519 0.140 0.000 1.218 158 W CA 1.485 58.954 57.345 0.207 0.000 1.245 158 W CB -0.081 29.522 29.460 0.239 0.000 1.126 158 W HN 0.220 nan 8.180 nan 0.000 0.545 159 A N 0.101 122.951 122.820 0.050 0.000 1.969 159 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 159 A C 1.783 179.291 177.584 -0.128 0.000 1.169 159 A CA 1.423 53.405 52.037 -0.092 0.000 0.635 159 A CB -1.304 17.734 19.000 0.063 0.000 0.810 159 A HN 0.434 nan 8.150 nan 0.000 0.445 160 F N -0.005 119.847 119.950 -0.164 0.000 2.149 160 F HA -0.033 4.493 4.527 -0.000 0.000 0.294 160 F C 2.294 177.872 175.800 -0.370 0.000 1.095 160 F CA 1.742 59.596 58.000 -0.243 0.000 1.276 160 F CB -0.236 38.615 39.000 -0.247 0.000 1.023 160 F HN 0.115 nan 8.300 nan 0.000 0.480 161 M N 0.218 119.699 119.600 -0.198 0.000 2.080 161 M HA -0.228 4.251 4.480 -0.000 0.000 0.260 161 M C 2.395 178.401 176.300 -0.489 0.000 1.068 161 M CA 2.210 57.331 55.300 -0.298 0.000 1.109 161 M CB -0.738 31.791 32.600 -0.118 0.000 1.342 161 M HN 0.355 nan 8.290 nan 0.000 0.405 162 S N -0.021 115.218 115.700 -0.769 0.000 2.387 162 S HA -0.104 4.366 4.470 -0.000 0.000 0.226 162 S C 1.968 176.290 174.600 -0.464 0.000 1.026 162 S CA 1.242 58.979 58.200 -0.770 0.000 0.972 162 S CB -0.866 61.632 63.200 -1.170 0.000 0.814 162 S HN 0.579 nan 8.310 nan 0.000 0.477 163 S N 1.814 117.250 115.700 -0.440 0.000 2.399 163 S HA -0.007 4.463 4.470 -0.000 0.000 0.231 163 S C 1.600 175.996 174.600 -0.341 0.000 1.022 163 S CA 1.021 59.016 58.200 -0.341 0.000 0.983 163 S CB -0.428 62.576 63.200 -0.326 0.000 0.803 163 S HN 0.472 nan 8.310 nan 0.000 0.480 164 R N 1.269 121.508 120.500 -0.434 0.000 2.935 164 R HA 0.351 4.690 4.340 -0.000 0.000 0.354 164 R C 1.638 177.784 176.300 -0.257 0.000 1.206 164 R CA -0.287 55.598 56.100 -0.358 0.000 1.082 164 R CB -0.740 29.272 30.300 -0.481 0.000 1.431 164 R HN 0.391 nan 8.270 nan 0.000 0.582 165 Q N 0.700 120.360 119.800 -0.233 0.000 2.133 165 Q HA -0.271 4.069 4.340 -0.000 0.000 0.208 165 Q C 0.770 176.712 176.000 -0.096 0.000 0.991 165 Q CA 2.044 57.750 55.803 -0.161 0.000 0.867 165 Q CB 0.177 28.829 28.738 -0.143 0.000 0.911 165 Q HN 0.646 nan 8.270 nan 0.000 0.417 166 Q N -0.293 119.448 119.800 -0.098 0.000 2.045 166 Q HA -0.145 4.195 4.340 -0.000 0.000 0.206 166 Q C 1.870 177.833 176.000 -0.062 0.000 0.991 166 Q CA 2.247 58.009 55.803 -0.069 0.000 0.851 166 Q CB -0.067 28.629 28.738 -0.070 0.000 0.911 166 Q HN 0.534 nan 8.270 nan 0.000 0.418 167 S N -2.063 113.591 115.700 -0.076 0.000 2.603 167 S HA 0.412 4.882 4.470 -0.000 0.000 0.232 167 S C 1.461 176.040 174.600 -0.034 0.000 1.016 167 S CA 0.073 58.234 58.200 -0.065 0.000 0.976 167 S CB 0.902 64.062 63.200 -0.066 0.000 0.921 167 S HN 0.299 nan 8.310 nan 0.000 0.516 168 A N 1.556 124.358 122.820 -0.029 0.000 1.984 168 A HA 0.507 4.827 4.320 -0.000 0.000 0.214 168 A C 0.758 178.431 177.584 0.149 0.000 1.173 168 A CA 0.279 52.361 52.037 0.075 0.000 0.673 168 A CB -0.249 18.694 19.000 -0.095 0.000 0.830 168 A HN 0.524 nan 8.150 nan 0.000 0.453 169 L N 1.423 122.682 121.223 0.060 0.000 2.289 169 L HA 0.466 4.806 4.340 -0.000 0.000 0.285 169 L C -0.026 176.885 176.870 0.068 0.000 1.049 169 L CA -0.941 53.955 54.840 0.094 0.000 0.804 169 L CB 1.630 43.734 42.059 0.075 0.000 1.195 169 L HN 0.233 nan 8.230 nan 0.000 0.428 170 V N 0.379 120.348 119.914 0.092 0.000 3.096 170 V HA 0.396 4.516 4.120 -0.000 0.000 0.319 170 V C 0.921 177.048 176.094 0.055 0.000 1.082 170 V CA -0.690 61.638 62.300 0.047 0.000 1.022 170 V CB 1.751 33.598 31.823 0.040 0.000 1.103 170 V HN 0.806 nan 8.190 nan 0.000 0.455 171 K N 1.283 121.704 120.400 0.035 0.000 2.007 171 K HA -0.038 4.281 4.320 -0.000 0.000 0.206 171 K C 0.516 177.148 176.600 0.053 0.000 1.047 171 K CA 1.709 58.020 56.287 0.039 0.000 0.937 171 K CB 0.008 32.523 32.500 0.025 0.000 0.718 171 K HN 1.057 nan 8.250 nan 0.000 0.438 172 N N -2.503 116.230 118.700 0.055 0.000 2.934 172 N HA 0.101 4.841 4.740 -0.000 0.000 0.253 172 N C -0.026 175.530 175.510 0.076 0.000 1.466 172 N CA -0.536 52.553 53.050 0.066 0.000 0.858 172 N CB 1.149 39.670 38.487 0.058 0.000 1.459 172 N HN -0.220 nan 8.380 nan 0.000 0.532 173 S N -0.221 115.530 115.700 0.085 0.000 2.365 173 S HA -0.166 4.304 4.470 -0.000 0.000 0.225 173 S C 0.636 175.290 174.600 0.090 0.000 1.039 173 S CA 1.686 59.945 58.200 0.098 0.000 1.033 173 S CB -0.545 62.714 63.200 0.099 0.000 0.887 173 S HN 0.667 nan 8.310 nan 0.000 0.447 174 D N 0.991 121.435 120.400 0.074 0.000 2.116 174 D HA -0.167 4.473 4.640 -0.000 0.000 0.193 174 D C 1.957 178.288 176.300 0.052 0.000 0.998 174 D CA 1.391 55.429 54.000 0.063 0.000 0.836 174 D CB -0.447 40.385 40.800 0.052 0.000 0.951 174 D HN 0.614 nan 8.370 nan 0.000 0.449 175 E N 0.223 120.448 120.200 0.042 0.000 2.072 175 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 175 E C 2.193 178.803 176.600 0.015 0.000 0.985 175 E CA 1.240 57.649 56.400 0.016 0.000 0.801 175 E CB -0.332 29.372 29.700 0.006 0.000 0.750 175 E HN 0.245 nan 8.360 nan 0.000 0.452 176 G N 1.621 110.461 108.800 0.067 0.000 2.459 176 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.217 176 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.217 176 G C 1.613 176.616 174.900 0.171 0.000 1.183 176 G CA 1.225 46.411 45.100 0.145 0.000 0.776 176 G HN 0.293 nan 8.290 nan 0.000 0.552 177 I N 0.358 121.010 120.570 0.136 0.000 2.208 177 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 177 I C 2.828 179.001 176.117 0.093 0.000 1.097 177 I CA 1.567 62.943 61.300 0.126 0.000 1.363 177 I CB -0.250 37.813 38.000 0.105 0.000 1.051 177 I HN 0.211 nan 8.210 nan 0.000 0.413 178 Q N 1.047 120.880 119.800 0.056 0.000 2.124 178 Q HA -0.165 4.175 4.340 -0.000 0.000 0.202 178 Q C 2.262 178.265 176.000 0.005 0.000 0.977 178 Q CA 1.533 57.352 55.803 0.025 0.000 0.850 178 Q CB -0.064 28.678 28.738 0.008 0.000 0.901 178 Q HN 0.234 nan 8.270 nan 0.000 0.429 179 R N -0.592 119.886 120.500 -0.037 0.000 2.115 179 R HA -0.035 4.305 4.340 -0.000 0.000 0.230 179 R C 2.181 178.516 176.300 0.058 0.000 1.111 179 R CA 1.218 57.233 56.100 -0.141 0.000 0.976 179 R CB -0.755 29.187 30.300 -0.596 0.000 0.870 179 R HN 0.248 nan 8.270 nan 0.000 0.445 180 V N 1.424 121.466 119.914 0.214 0.000 2.427 180 V HA -0.176 3.944 4.120 -0.000 0.000 0.248 180 V C 2.424 178.575 176.094 0.095 0.000 1.051 180 V CA 1.373 63.826 62.300 0.255 0.000 1.048 180 V CB -0.413 31.553 31.823 0.238 0.000 0.666 180 V HN 0.184 nan 8.190 nan 0.000 0.456 181 L N 0.353 121.612 121.223 0.061 0.000 2.109 181 L HA -0.105 4.235 4.340 -0.000 0.000 0.207 181 L C 2.698 179.575 176.870 0.012 0.000 1.086 181 L CA 1.944 56.797 54.840 0.022 0.000 0.760 181 L CB -0.796 41.276 42.059 0.022 0.000 0.910 181 L HN 0.588 nan 8.230 nan 0.000 0.437 182 T N -4.489 110.075 114.554 0.017 0.000 2.953 182 T HA 0.017 4.366 4.350 -0.000 0.000 0.247 182 T C 1.014 175.725 174.700 0.019 0.000 1.029 182 T CA 0.618 62.723 62.100 0.009 0.000 1.144 182 T CB -0.374 68.491 68.868 -0.004 0.000 0.870 182 T HN 0.330 nan 8.240 nan 0.000 0.446 183 T N -0.177 114.400 114.554 0.038 0.000 2.938 183 T HA 0.452 4.802 4.350 -0.000 0.000 0.285 183 T C -0.747 174.033 174.700 0.134 0.000 1.028 183 T CA -0.775 61.367 62.100 0.069 0.000 1.005 183 T CB 1.438 70.341 68.868 0.058 0.000 1.157 183 T HN 0.023 nan 8.240 nan 0.000 0.550 184 D N 0.903 121.396 120.400 0.155 0.000 2.441 184 D HA 0.168 4.808 4.640 -0.000 0.000 0.243 184 D C -1.262 175.255 176.300 0.361 0.000 1.257 184 D CA 0.162 54.291 54.000 0.215 0.000 1.027 184 D CB -1.097 39.814 40.800 0.186 0.000 1.084 184 D HN 0.545 nan 8.370 nan 0.000 0.514 185 Y N 1.402 121.841 120.300 0.230 0.000 2.534 185 Y HA 0.560 5.110 4.550 -0.000 0.000 0.345 185 Y C -1.519 174.609 175.900 0.380 0.000 1.031 185 Y CA -1.048 57.209 58.100 0.261 0.000 1.022 185 Y CB 1.624 40.178 38.460 0.157 0.000 1.292 185 Y HN 0.252 nan 8.280 nan 0.000 0.459 186 A N 6.162 128.848 122.820 -0.223 0.000 2.342 186 A HA 0.691 5.010 4.320 -0.000 0.000 0.323 186 A C -2.090 175.222 177.584 -0.453 0.000 1.125 186 A CA -0.802 51.179 52.037 -0.093 0.000 0.785 186 A CB 1.209 20.119 19.000 -0.149 0.000 1.221 186 A HN 0.800 nan 8.150 nan 0.000 0.463 187 L N 3.449 124.615 121.223 -0.095 0.000 2.322 187 L HA 0.436 4.776 4.340 -0.000 0.000 0.281 187 L C -1.180 175.714 176.870 0.039 0.000 1.014 187 L CA -0.877 53.967 54.840 0.007 0.000 0.815 187 L CB 1.293 43.477 42.059 0.209 0.000 1.247 187 L HN 0.545 nan 8.230 nan 0.000 0.421 188 L N 5.937 127.185 121.223 0.043 0.000 2.265 188 L HA 0.501 4.841 4.340 -0.000 0.000 0.288 188 L C 0.013 176.951 176.870 0.113 0.000 1.058 188 L CA 0.333 55.219 54.840 0.077 0.000 0.809 188 L CB 1.215 43.321 42.059 0.078 0.000 1.179 188 L HN 0.781 nan 8.230 nan 0.000 0.429 189 M N 1.519 121.175 119.600 0.094 0.000 2.880 189 M HA 0.264 4.744 4.480 -0.000 0.000 0.269 189 M C -0.703 175.624 176.300 0.045 0.000 1.248 189 M CA -0.787 54.563 55.300 0.084 0.000 0.821 189 M CB 2.789 35.452 32.600 0.105 0.000 1.650 189 M HN 0.424 nan 8.290 nan 0.000 0.479 190 E N 0.941 121.166 120.200 0.042 0.000 2.417 190 E HA 0.029 4.379 4.350 -0.000 0.000 0.261 190 E C 0.854 177.484 176.600 0.050 0.000 1.000 190 E CA 0.198 56.607 56.400 0.014 0.000 0.919 190 E CB 0.671 30.390 29.700 0.032 0.000 0.955 190 E HN 0.717 nan 8.360 nan 0.000 0.455 191 S N 2.386 118.088 115.700 0.003 0.000 2.400 191 S HA -0.317 4.153 4.470 -0.000 0.000 0.234 191 S C 1.982 176.640 174.600 0.096 0.000 1.049 191 S CA 2.097 60.311 58.200 0.024 0.000 1.039 191 S CB -0.956 62.221 63.200 -0.038 0.000 0.856 191 S HN 0.727 nan 8.310 nan 0.000 0.465 192 T N 0.390 115.013 114.554 0.115 0.000 2.665 192 T HA -0.133 4.217 4.350 -0.000 0.000 0.268 192 T C 2.004 177.001 174.700 0.496 0.000 1.035 192 T CA 1.800 64.075 62.100 0.291 0.000 1.151 192 T CB -1.150 67.941 68.868 0.371 0.000 0.862 192 T HN 0.460 nan 8.240 nan 0.000 0.438 193 S N 1.380 117.280 115.700 0.333 0.000 2.383 193 S HA 0.136 4.606 4.470 -0.000 0.000 0.227 193 S C 2.045 176.815 174.600 0.283 0.000 1.026 193 S CA 0.939 59.313 58.200 0.291 0.000 0.981 193 S CB -0.489 62.827 63.200 0.193 0.000 0.818 193 S HN 0.481 nan 8.310 nan 0.000 0.472 194 I N 1.713 122.415 120.570 0.219 0.000 2.179 194 I HA -0.217 3.953 4.170 -0.000 0.000 0.242 194 I C 2.469 178.712 176.117 0.210 0.000 1.088 194 I CA 1.330 62.738 61.300 0.179 0.000 1.357 194 I CB -0.452 37.623 38.000 0.125 0.000 1.051 194 I HN 0.332 nan 8.210 nan 0.000 0.409 195 E N -0.030 120.326 120.200 0.261 0.000 2.077 195 E HA -0.276 4.073 4.350 -0.000 0.000 0.193 195 E C 2.095 178.936 176.600 0.402 0.000 0.989 195 E CA 1.486 58.064 56.400 0.297 0.000 0.800 195 E CB -0.257 29.606 29.700 0.272 0.000 0.746 195 E HN 0.474 nan 8.360 nan 0.000 0.452 196 Y N 1.023 121.531 120.300 0.348 0.000 2.145 196 Y HA -0.240 4.309 4.550 -0.000 0.000 0.286 196 Y C 2.157 178.088 175.900 0.052 0.000 1.145 196 Y CA 1.238 59.390 58.100 0.086 0.000 1.148 196 Y CB -0.104 38.263 38.460 -0.155 0.000 0.981 196 Y HN -0.167 nan 8.280 nan 0.000 0.507 197 V N -0.348 119.682 119.914 0.192 0.000 2.453 197 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 197 V C 2.470 178.589 176.094 0.042 0.000 1.048 197 V CA 2.236 64.594 62.300 0.097 0.000 1.049 197 V CB -1.317 30.590 31.823 0.140 0.000 0.672 197 V HN 0.664 nan 8.190 nan 0.000 0.457 198 T N -2.555 112.043 114.554 0.074 0.000 2.915 198 T HA -0.209 4.141 4.350 -0.000 0.000 0.269 198 T C 1.792 176.505 174.700 0.022 0.000 1.071 198 T CA 0.933 63.065 62.100 0.052 0.000 1.132 198 T CB -0.277 68.633 68.868 0.070 0.000 0.878 198 T HN 0.355 nan 8.240 nan 0.000 0.479 199 Q N 0.999 120.804 119.800 0.007 0.000 2.291 199 Q HA 0.072 4.412 4.340 -0.000 0.000 0.205 199 Q C 2.100 178.057 176.000 -0.071 0.000 0.970 199 Q CA 1.081 56.868 55.803 -0.026 0.000 0.876 199 Q CB -0.100 28.617 28.738 -0.036 0.000 0.935 199 Q HN 0.636 nan 8.270 nan 0.000 0.455 200 R N -0.397 120.045 120.500 -0.097 0.000 2.365 200 R HA 0.200 4.539 4.340 -0.000 0.000 0.223 200 R C 0.080 176.355 176.300 -0.042 0.000 0.899 200 R CA 0.019 56.063 56.100 -0.094 0.000 1.059 200 R CB 0.673 30.880 30.300 -0.156 0.000 1.086 200 R HN 0.085 nan 8.270 nan 0.000 0.522 201 N N 0.170 118.858 118.700 -0.020 0.000 2.617 201 N HA 0.109 4.849 4.740 -0.000 0.000 0.263 201 N C -0.289 175.221 175.510 0.001 0.000 1.074 201 N CA -0.278 52.770 53.050 -0.003 0.000 0.841 201 N CB 1.777 40.271 38.487 0.011 0.000 1.221 201 N HN 0.048 nan 8.380 nan 0.000 0.529 202 C N 0.805 120.103 119.300 -0.003 0.000 2.422 202 C HA -0.027 4.432 4.460 -0.000 0.000 0.286 202 C C 2.042 177.031 174.990 -0.001 0.000 1.412 202 C CA 0.242 59.260 59.018 -0.001 0.000 1.786 202 C CB -0.983 26.756 27.740 -0.003 0.000 1.835 202 C HN 0.659 nan 8.230 nan 0.000 0.533 203 N N 0.555 119.251 118.700 -0.005 0.000 2.446 203 N HA 0.085 4.825 4.740 -0.000 0.000 0.179 203 N C 0.053 175.550 175.510 -0.022 0.000 1.054 203 N CA 0.697 53.738 53.050 -0.016 0.000 0.905 203 N CB -0.059 38.416 38.487 -0.020 0.000 0.973 203 N HN 0.329 nan 8.380 nan 0.000 0.448 204 L N -0.593 120.628 121.223 -0.003 0.000 2.344 204 L HA 0.526 4.866 4.340 -0.000 0.000 0.272 204 L C 0.571 177.459 176.870 0.031 0.000 1.035 204 L CA -0.197 54.648 54.840 0.010 0.000 0.807 204 L CB 1.723 43.801 42.059 0.032 0.000 1.237 204 L HN -0.195 nan 8.230 nan 0.000 0.442 205 T N 0.389 114.974 114.554 0.051 0.000 2.853 205 T HA 0.329 4.679 4.350 -0.000 0.000 0.311 205 T C -1.267 173.485 174.700 0.088 0.000 1.307 205 T CA -0.584 61.555 62.100 0.065 0.000 1.019 205 T CB 1.403 70.305 68.868 0.058 0.000 1.264 205 T HN 0.628 nan 8.240 nan 0.000 0.497 206 Q N 2.447 122.292 119.800 0.076 0.000 2.293 206 Q HA 0.501 4.841 4.340 -0.000 0.000 0.251 206 Q C -0.920 175.119 176.000 0.065 0.000 0.930 206 Q CA -0.543 55.303 55.803 0.071 0.000 0.893 206 Q CB 0.518 29.289 28.738 0.056 0.000 1.215 206 Q HN 0.503 nan 8.270 nan 0.000 0.425 207 I N 3.545 124.148 120.570 0.054 0.000 2.436 207 I HA 0.478 4.647 4.170 -0.000 0.000 0.289 207 I C 0.701 176.821 176.117 0.005 0.000 1.010 207 I CA 0.464 61.782 61.300 0.030 0.000 1.098 207 I CB 0.349 38.354 38.000 0.009 0.000 1.266 207 I HN 0.968 nan 8.210 nan 0.000 0.434 208 G N 4.808 113.609 108.800 0.002 0.000 2.693 208 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.226 208 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.226 208 G C 0.018 174.917 174.900 -0.001 0.000 1.354 208 G CA -0.273 44.826 45.100 -0.002 0.000 0.873 208 G HN 0.996 nan 8.290 nan 0.000 0.562 209 G N -1.561 107.237 108.800 -0.004 0.000 2.890 209 G HA2 0.683 4.643 3.960 -0.000 0.000 0.189 209 G HA3 0.683 4.643 3.960 -0.000 0.000 0.189 209 G C 0.159 175.040 174.900 -0.032 0.000 1.342 209 G CA -0.734 44.357 45.100 -0.015 0.000 1.026 209 G HN 1.008 nan 8.290 nan 0.000 0.579 210 L N 0.726 121.918 121.223 -0.052 0.000 2.367 210 L HA 0.277 4.617 4.340 -0.000 0.000 0.275 210 L C 1.138 177.942 176.870 -0.111 0.000 1.129 210 L CA -0.244 54.538 54.840 -0.095 0.000 0.839 210 L CB 1.405 43.397 42.059 -0.111 0.000 1.133 210 L HN 0.416 nan 8.230 nan 0.000 0.453 211 I N 0.858 121.306 120.570 -0.203 0.000 2.703 211 I HA -0.065 4.104 4.170 -0.000 0.000 0.259 211 I C 0.633 176.495 176.117 -0.424 0.000 1.151 211 I CA 0.708 61.824 61.300 -0.305 0.000 1.470 211 I CB 0.127 37.836 38.000 -0.485 0.000 1.112 211 I HN 0.786 nan 8.210 nan 0.000 0.437 212 D N -1.033 119.066 120.400 -0.502 0.000 2.781 212 D HA 0.354 4.994 4.640 -0.000 0.000 0.295 212 D C -0.750 175.384 176.300 -0.277 0.000 1.143 212 D CA -0.571 53.169 54.000 -0.433 0.000 1.076 212 D CB 1.856 42.219 40.800 -0.729 0.000 1.444 212 D HN -0.183 nan 8.370 nan 0.000 0.567 213 S N -1.301 114.270 115.700 -0.215 0.000 2.572 213 S HA 0.635 5.104 4.470 -0.000 0.000 0.274 213 S C -1.572 172.919 174.600 -0.182 0.000 1.150 213 S CA -0.769 57.321 58.200 -0.184 0.000 0.944 213 S CB 0.556 63.675 63.200 -0.135 0.000 1.071 213 S HN 0.756 nan 8.310 nan 0.000 0.479 214 K N 1.815 122.084 120.400 -0.218 0.000 2.607 214 K HA 0.737 5.057 4.320 -0.000 0.000 0.287 214 K C -0.645 175.771 176.600 -0.306 0.000 0.996 214 K CA -1.179 54.970 56.287 -0.230 0.000 0.876 214 K CB 1.005 33.372 32.500 -0.221 0.000 1.496 214 K HN 0.682 nan 8.250 nan 0.000 0.415 215 G N 0.552 109.166 108.800 -0.310 0.000 2.574 215 G HA2 0.521 4.481 3.960 -0.000 0.000 0.299 215 G HA3 0.521 4.481 3.960 -0.000 0.000 0.299 215 G C -1.726 172.960 174.900 -0.356 0.000 1.298 215 G CA -0.863 44.008 45.100 -0.382 0.000 0.952 215 G HN 0.445 nan 8.290 nan 0.000 0.477 216 Y N 0.051 120.068 120.300 -0.472 0.000 2.313 216 Y HA 0.547 5.097 4.550 -0.000 0.000 0.332 216 Y C 1.031 176.514 175.900 -0.696 0.000 1.071 216 Y CA -0.520 57.231 58.100 -0.581 0.000 1.169 216 Y CB 2.128 40.109 38.460 -0.799 0.000 1.192 216 Y HN 0.690 nan 8.280 nan 0.000 0.487 217 G N 1.383 110.155 108.800 -0.046 0.000 2.658 217 G HA2 0.512 4.472 3.960 -0.000 0.000 0.292 217 G HA3 0.512 4.472 3.960 -0.000 0.000 0.292 217 G C -1.687 173.547 174.900 0.557 0.000 1.320 217 G CA -0.762 44.476 45.100 0.230 0.000 0.933 217 G HN 0.403 nan 8.290 nan 0.000 0.476 218 V N 0.630 120.849 119.914 0.508 0.000 2.488 218 V HA 0.538 4.658 4.120 -0.000 0.000 0.277 218 V C 1.175 177.355 176.094 0.143 0.000 1.046 218 V CA 0.128 62.614 62.300 0.310 0.000 0.986 218 V CB 0.994 32.931 31.823 0.190 0.000 0.989 218 V HN 0.913 nan 8.190 nan 0.000 0.475 219 G N 3.490 112.258 108.800 -0.054 0.000 2.420 219 G HA2 0.632 4.592 3.960 -0.000 0.000 0.284 219 G HA3 0.632 4.592 3.960 -0.000 0.000 0.284 219 G C -0.102 174.628 174.900 -0.283 0.000 1.177 219 G CA 0.118 44.965 45.100 -0.421 0.000 0.841 219 G HN 0.872 nan 8.290 nan 0.000 0.527 220 T N -0.370 113.995 114.554 -0.314 0.000 2.864 220 T HA 0.715 5.064 4.350 -0.000 0.000 0.299 220 T C -3.164 171.415 174.700 -0.203 0.000 1.166 220 T CA -1.735 60.244 62.100 -0.201 0.000 1.007 220 T CB 2.377 71.179 68.868 -0.110 0.000 1.219 220 T HN 0.273 nan 8.240 nan 0.000 0.506 221 P HA 0.319 nan 4.420 nan 0.000 0.272 221 P C -0.035 177.208 177.300 -0.094 0.000 1.240 221 P CA -0.619 62.419 63.100 -0.102 0.000 0.791 221 P CB 0.254 31.914 31.700 -0.066 0.000 0.978 222 I N 0.984 121.512 120.570 -0.070 0.000 2.683 222 I HA 0.028 4.198 4.170 -0.000 0.000 0.286 222 I C 1.629 177.721 176.117 -0.042 0.000 1.175 222 I CA 1.370 62.636 61.300 -0.057 0.000 1.429 222 I CB -0.680 37.293 38.000 -0.046 0.000 1.371 222 I HN 0.742 nan 8.210 nan 0.000 0.569 223 G N 3.996 112.772 108.800 -0.040 0.000 2.176 223 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.253 223 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.253 223 G C 0.521 175.391 174.900 -0.051 0.000 0.979 223 G CA 0.312 45.389 45.100 -0.039 0.000 0.641 223 G HN 0.704 nan 8.290 nan 0.000 0.530 224 S N 1.716 117.386 115.700 -0.051 0.000 2.575 224 S HA 0.369 4.839 4.470 -0.000 0.000 0.295 224 S C 0.079 174.648 174.600 -0.051 0.000 1.267 224 S CA 0.056 58.236 58.200 -0.034 0.000 1.074 224 S CB 1.031 64.234 63.200 0.005 0.000 0.829 224 S HN 0.297 nan 8.310 nan 0.000 0.497 225 P HA 0.012 nan 4.420 nan 0.000 0.242 225 P C 0.205 177.329 177.300 -0.293 0.000 1.197 225 P CA 0.704 63.671 63.100 -0.222 0.000 0.765 225 P CB -0.103 31.406 31.700 -0.318 0.000 0.936 226 Y N -0.399 119.863 120.300 -0.063 0.000 2.503 226 Y HA 0.117 4.667 4.550 -0.000 0.000 0.278 226 Y C 2.862 178.743 175.900 -0.031 0.000 1.111 226 Y CA 0.082 58.147 58.100 -0.058 0.000 1.270 226 Y CB -0.338 38.044 38.460 -0.131 0.000 1.063 226 Y HN -0.180 nan 8.280 nan 0.000 0.548 227 R N 1.076 121.632 120.500 0.094 0.000 2.082 227 R HA -0.203 4.137 4.340 -0.000 0.000 0.234 227 R C 1.125 177.469 176.300 0.074 0.000 1.136 227 R CA 2.365 58.508 56.100 0.072 0.000 0.935 227 R CB -0.537 29.787 30.300 0.040 0.000 0.842 227 R HN 0.261 nan 8.270 nan 0.000 0.430 228 D N 0.401 120.829 120.400 0.046 0.000 2.178 228 D HA -0.103 4.537 4.640 -0.000 0.000 0.201 228 D C 1.936 178.270 176.300 0.056 0.000 0.980 228 D CA 1.126 55.152 54.000 0.045 0.000 0.842 228 D CB -0.017 40.796 40.800 0.021 0.000 0.948 228 D HN 0.339 nan 8.370 nan 0.000 0.472 229 K N 0.187 120.622 120.400 0.059 0.000 2.057 229 K HA -0.053 4.267 4.320 -0.000 0.000 0.207 229 K C 2.274 178.942 176.600 0.114 0.000 1.049 229 K CA 0.618 56.954 56.287 0.082 0.000 0.931 229 K CB 0.020 32.579 32.500 0.099 0.000 0.714 229 K HN 0.189 nan 8.250 nan 0.000 0.440 230 I N 0.969 121.620 120.570 0.135 0.000 2.226 230 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 230 I C 2.218 178.409 176.117 0.124 0.000 1.100 230 I CA 1.228 62.612 61.300 0.140 0.000 1.374 230 I CB -0.463 37.619 38.000 0.138 0.000 1.057 230 I HN 0.173 nan 8.210 nan 0.000 0.413 231 T N 1.272 115.894 114.554 0.114 0.000 2.665 231 T HA -0.185 4.165 4.350 -0.000 0.000 0.268 231 T C 1.893 176.646 174.700 0.089 0.000 1.035 231 T CA 1.580 63.743 62.100 0.106 0.000 1.151 231 T CB -0.303 68.617 68.868 0.087 0.000 0.862 231 T HN 0.254 nan 8.240 nan 0.000 0.438 232 I N 1.118 121.733 120.570 0.075 0.000 2.226 232 I HA -0.179 3.991 4.170 -0.000 0.000 0.245 232 I C 2.879 179.034 176.117 0.064 0.000 1.100 232 I CA 1.068 62.405 61.300 0.062 0.000 1.374 232 I CB -0.470 37.560 38.000 0.050 0.000 1.057 232 I HN 0.199 nan 8.210 nan 0.000 0.413 233 A N 1.070 123.935 122.820 0.074 0.000 1.902 233 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 233 A C 2.300 179.926 177.584 0.069 0.000 1.181 233 A CA 1.420 53.496 52.037 0.065 0.000 0.623 233 A CB -0.781 18.262 19.000 0.071 0.000 0.818 233 A HN 0.359 nan 8.150 nan 0.000 0.443 234 I N -0.279 120.347 120.570 0.094 0.000 2.163 234 I HA -0.290 3.880 4.170 -0.000 0.000 0.243 234 I C 2.379 178.558 176.117 0.104 0.000 1.085 234 I CA 1.266 62.638 61.300 0.120 0.000 1.347 234 I CB -0.335 37.773 38.000 0.180 0.000 1.044 234 I HN 0.306 nan 8.210 nan 0.000 0.408 235 L N -0.093 121.181 121.223 0.086 0.000 2.046 235 L HA -0.258 4.082 4.340 -0.000 0.000 0.208 235 L C 2.660 179.564 176.870 0.057 0.000 1.077 235 L CA 1.449 56.330 54.840 0.068 0.000 0.747 235 L CB -0.662 41.429 42.059 0.055 0.000 0.896 235 L HN 0.317 nan 8.230 nan 0.000 0.432 236 Q N -0.032 119.799 119.800 0.052 0.000 2.030 236 Q HA -0.220 4.120 4.340 -0.000 0.000 0.204 236 Q C 2.380 178.407 176.000 0.044 0.000 0.986 236 Q CA 1.487 57.314 55.803 0.041 0.000 0.843 236 Q CB -0.278 28.481 28.738 0.035 0.000 0.904 236 Q HN 0.487 nan 8.270 nan 0.000 0.420 237 L N 0.544 121.797 121.223 0.051 0.000 2.046 237 L HA -0.260 4.080 4.340 -0.000 0.000 0.208 237 L C 2.753 179.666 176.870 0.073 0.000 1.077 237 L CA 1.439 56.311 54.840 0.054 0.000 0.747 237 L CB -0.491 41.598 42.059 0.051 0.000 0.896 237 L HN 0.368 nan 8.230 nan 0.000 0.432 238 Q N 0.532 120.382 119.800 0.084 0.000 2.020 238 Q HA -0.250 4.090 4.340 -0.000 0.000 0.202 238 Q C 1.985 178.022 176.000 0.062 0.000 0.982 238 Q CA 1.938 57.793 55.803 0.088 0.000 0.838 238 Q CB -0.029 28.761 28.738 0.086 0.000 0.899 238 Q HN 0.526 nan 8.270 nan 0.000 0.423 239 E N 0.245 120.474 120.200 0.047 0.000 2.150 239 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 239 E C 1.745 178.362 176.600 0.027 0.000 0.985 239 E CA 1.144 57.563 56.400 0.031 0.000 0.814 239 E CB 0.055 29.771 29.700 0.026 0.000 0.752 239 E HN 0.492 nan 8.360 nan 0.000 0.466 240 E N -0.465 119.755 120.200 0.034 0.000 2.482 240 E HA -0.012 4.338 4.350 -0.000 0.000 0.196 240 E C 0.992 177.614 176.600 0.036 0.000 1.047 240 E CA 0.340 56.758 56.400 0.030 0.000 0.869 240 E CB 0.303 30.021 29.700 0.029 0.000 0.836 240 E HN 0.385 nan 8.360 nan 0.000 0.520 241 G N 1.716 110.546 108.800 0.050 0.000 2.141 241 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.242 241 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.242 241 G C 0.831 175.803 174.900 0.121 0.000 0.982 241 G CA 0.602 45.746 45.100 0.074 0.000 0.662 241 G HN 0.232 nan 8.290 nan 0.000 0.527 242 K N -0.348 120.108 120.400 0.094 0.000 2.103 242 K HA 0.250 4.570 4.320 -0.000 0.000 0.204 242 K C 2.508 179.174 176.600 0.109 0.000 1.052 242 K CA 1.135 57.473 56.287 0.086 0.000 0.945 242 K CB -0.140 32.389 32.500 0.049 0.000 0.722 242 K HN 0.451 nan 8.250 nan 0.000 0.443 243 L N -0.028 121.277 121.223 0.137 0.000 2.093 243 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 243 L C 2.568 179.576 176.870 0.230 0.000 1.085 243 L CA 1.343 56.299 54.840 0.194 0.000 0.755 243 L CB -0.556 41.638 42.059 0.226 0.000 0.904 243 L HN 0.300 nan 8.230 nan 0.000 0.435 244 H N 0.330 119.465 119.070 0.109 0.000 2.353 244 H HA -0.166 4.390 4.556 -0.000 0.000 0.300 244 H C 2.331 177.723 175.328 0.106 0.000 1.090 244 H CA 1.851 57.952 56.048 0.088 0.000 1.327 244 H CB 0.060 29.853 29.762 0.052 0.000 1.383 244 H HN 0.121 nan 8.280 nan 0.000 0.508 245 M N -0.414 119.266 119.600 0.133 0.000 2.065 245 M HA -0.203 4.277 4.480 -0.000 0.000 0.259 245 M C 2.484 178.821 176.300 0.063 0.000 1.069 245 M CA 1.988 57.327 55.300 0.066 0.000 1.110 245 M CB -0.368 32.288 32.600 0.095 0.000 1.328 245 M HN 0.365 nan 8.290 nan 0.000 0.405 246 M N 0.062 119.738 119.600 0.127 0.000 2.108 246 M HA -0.219 4.261 4.480 -0.000 0.000 0.261 246 M C 2.253 178.849 176.300 0.494 0.000 1.066 246 M CA 1.628 57.065 55.300 0.228 0.000 1.107 246 M CB -0.601 32.021 32.600 0.037 0.000 1.356 246 M HN 0.110 nan 8.290 nan 0.000 0.406 247 K N 0.960 121.612 120.400 0.419 0.000 2.026 247 K HA -0.194 4.126 4.320 -0.000 0.000 0.208 247 K C 1.708 178.488 176.600 0.299 0.000 1.048 247 K CA 1.881 58.368 56.287 0.334 0.000 0.929 247 K CB -0.332 32.130 32.500 -0.064 0.000 0.713 247 K HN 0.381 nan 8.250 nan 0.000 0.439 248 E N 0.525 120.745 120.200 0.033 0.000 2.085 248 E HA -0.267 4.083 4.350 -0.000 0.000 0.194 248 E C 1.956 178.602 176.600 0.077 0.000 0.994 248 E CA 1.483 57.886 56.400 0.005 0.000 0.801 248 E CB -0.133 29.472 29.700 -0.159 0.000 0.743 248 E HN 0.367 nan 8.360 nan 0.000 0.453 249 K N -0.364 120.052 120.400 0.026 0.000 2.044 249 K HA -0.201 4.119 4.320 -0.000 0.000 0.210 249 K C 1.644 178.080 176.600 -0.272 0.000 1.049 249 K CA 2.078 58.252 56.287 -0.188 0.000 0.927 249 K CB -0.253 32.052 32.500 -0.325 0.000 0.713 249 K HN 0.270 nan 8.250 nan 0.000 0.443 250 W N -1.046 120.420 121.300 0.278 0.000 2.576 250 W HA 0.073 4.733 4.660 -0.000 0.000 0.275 250 W C 2.032 178.664 176.519 0.189 0.000 1.241 250 W CA -0.420 57.065 57.345 0.232 0.000 1.328 250 W CB -0.107 29.498 29.460 0.242 0.000 1.092 250 W HN 0.154 nan 8.180 nan 0.000 0.586 251 W N 0.585 122.039 121.300 0.257 0.000 2.539 251 W HA 0.131 4.791 4.660 -0.000 0.000 0.281 251 W C 1.144 177.658 176.519 -0.008 0.000 1.220 251 W CA 0.083 57.528 57.345 0.166 0.000 1.332 251 W CB -0.385 29.162 29.460 0.144 0.000 1.095 251 W HN -0.397 nan 8.180 nan 0.000 0.571 252 R N 1.293 121.907 120.500 0.191 0.000 2.502 252 R HA 0.162 4.502 4.340 -0.000 0.000 0.292 252 R C 0.560 176.846 176.300 -0.023 0.000 0.998 252 R CA 0.778 56.915 56.100 0.062 0.000 1.056 252 R CB 0.418 30.740 30.300 0.036 0.000 0.939 252 R HN -0.051 nan 8.270 nan 0.000 0.411 253 G N 2.780 111.553 108.800 -0.045 0.000 3.019 253 G HA2 0.181 4.141 3.960 -0.000 0.000 0.152 253 G HA3 0.181 4.141 3.960 -0.000 0.000 0.152 253 G C -0.729 174.144 174.900 -0.045 0.000 1.320 253 G CA -0.593 44.461 45.100 -0.077 0.000 1.013 253 G HN 0.612 nan 8.290 nan 0.000 0.593 254 N N 0.000 118.675 118.700 -0.042 0.000 1.763 254 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 254 N CA 0.000 53.034 53.050 -0.027 0.000 0.885 254 N CB 0.000 38.471 38.487 -0.027 0.000 1.341 254 N HN 0.000 nan 8.380 nan 0.000 0.667