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 2ojt_1_A 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 0.000 176.330 176.300 0.050 0.000 0.893 4 R CA 0.000 56.130 56.100 0.050 0.000 0.921 4 R CB 0.000 30.335 30.300 0.059 0.000 0.687 5 T N 5.696 120.267 114.554 0.030 0.000 2.749 5 T HA 0.323 4.629 4.350 -0.074 0.000 0.295 5 T C 0.415 175.110 174.700 -0.008 0.000 0.936 5 T CA -0.323 61.798 62.100 0.034 0.000 1.060 5 T CB 0.338 69.219 68.868 0.023 0.000 0.904 5 T HN 0.295 nan 8.240 nan 0.000 0.500 6 L N 4.375 125.574 121.223 -0.040 0.000 2.416 6 L HA 0.301 4.597 4.340 -0.074 0.000 0.272 6 L C 0.256 177.080 176.870 -0.077 0.000 1.161 6 L CA -0.730 54.005 54.840 -0.174 0.000 0.845 6 L CB 0.327 42.093 42.059 -0.489 0.000 1.119 6 L HN 0.379 nan 8.230 nan 0.000 0.464 7 I N 4.177 124.687 120.570 -0.100 0.000 2.325 7 I HA 0.202 4.328 4.170 -0.074 0.000 0.291 7 I C 0.135 176.196 176.117 -0.093 0.000 1.019 7 I CA -0.253 61.012 61.300 -0.058 0.000 1.302 7 I CB 1.392 39.362 38.000 -0.050 0.000 1.401 7 I HN 0.182 nan 8.210 nan 0.000 0.485 8 V N 5.758 125.638 119.914 -0.056 0.000 2.357 8 V HA 0.283 4.358 4.120 -0.074 0.000 0.284 8 V C 0.458 176.489 176.094 -0.105 0.000 1.018 8 V CA -0.580 61.660 62.300 -0.100 0.000 0.841 8 V CB 1.734 33.508 31.823 -0.082 0.000 0.991 8 V HN 0.820 nan 8.190 nan 0.000 0.437 9 T N 3.765 118.245 114.554 -0.123 0.000 2.889 9 T HA 0.605 4.911 4.350 -0.074 0.000 0.291 9 T C -0.147 174.455 174.700 -0.163 0.000 0.995 9 T CA 0.233 62.254 62.100 -0.131 0.000 1.092 9 T CB 1.249 70.049 68.868 -0.113 0.000 0.954 9 T HN 0.939 nan 8.240 nan 0.000 0.506 10 T N 3.167 117.598 114.554 -0.204 0.000 2.665 10 T HA 0.659 4.965 4.350 -0.074 0.000 0.303 10 T C -1.890 172.640 174.700 -0.283 0.000 1.334 10 T CA -0.652 61.303 62.100 -0.242 0.000 1.011 10 T CB 1.035 69.738 68.868 -0.276 0.000 1.573 10 T HN 0.685 nan 8.240 nan 0.000 0.492 11 I N 1.453 121.837 120.570 -0.310 0.000 2.722 11 I HA 0.521 4.646 4.170 -0.074 0.000 0.295 11 I C -1.202 174.763 176.117 -0.253 0.000 1.161 11 I CA -1.210 59.897 61.300 -0.322 0.000 1.032 11 I CB 1.695 39.385 38.000 -0.517 0.000 1.244 11 I HN 0.620 nan 8.210 nan 0.000 0.421 12 L N 5.990 127.099 121.223 -0.190 0.000 2.477 12 L HA 0.262 4.558 4.340 -0.074 0.000 0.272 12 L C -0.513 176.320 176.870 -0.061 0.000 1.157 12 L CA 0.623 55.393 54.840 -0.117 0.000 0.889 12 L CB 0.123 42.156 42.059 -0.043 0.000 1.158 12 L HN 0.508 nan 8.230 nan 0.000 0.473 13 E N 2.905 123.089 120.200 -0.026 0.000 2.531 13 E HA 0.101 4.407 4.350 -0.074 0.000 0.323 13 E C -1.045 175.584 176.600 0.048 0.000 0.908 13 E CA -0.455 55.976 56.400 0.051 0.000 0.792 13 E CB 1.080 30.844 29.700 0.107 0.000 1.360 13 E HN 0.498 nan 8.360 nan 0.000 0.394 14 E N 5.437 125.605 120.200 -0.053 0.000 2.338 14 E HA 0.222 4.527 4.350 -0.074 0.000 0.272 14 E C -1.664 174.600 176.600 -0.560 0.000 1.029 14 E CA -1.651 54.610 56.400 -0.231 0.000 0.872 14 E CB 0.842 30.447 29.700 -0.158 0.000 1.015 14 E HN 0.311 nan 8.360 nan 0.000 0.417 15 P HA 0.065 nan 4.420 nan 0.000 0.259 15 P C -0.235 176.647 177.300 -0.696 0.000 1.530 15 P CA 0.061 62.757 63.100 -0.674 0.000 1.022 15 P CB -0.069 31.245 31.700 -0.643 0.000 1.514 16 Y N -0.164 119.949 120.300 -0.312 0.000 2.243 16 Y HA 0.054 4.555 4.550 -0.082 0.000 0.293 16 Y C 1.315 177.051 175.900 -0.272 0.000 1.124 16 Y CA 0.780 58.766 58.100 -0.190 0.000 1.159 16 Y CB 0.132 38.549 38.460 -0.071 0.000 1.008 16 Y HN -0.248 nan 8.280 nan 0.000 0.527 17 V N 1.176 121.030 119.914 -0.101 0.000 2.697 17 V HA 0.357 4.433 4.120 -0.074 0.000 0.300 17 V C -0.738 175.278 176.094 -0.131 0.000 1.115 17 V CA -0.916 61.287 62.300 -0.163 0.000 0.912 17 V CB 1.836 33.535 31.823 -0.206 0.000 1.024 17 V HN 0.097 nan 8.190 nan 0.000 0.431 18 M N 3.628 123.177 119.600 -0.085 0.000 2.470 18 M HA 0.547 4.982 4.480 -0.074 0.000 0.285 18 M C -1.496 174.867 176.300 0.104 0.000 1.213 18 M CA -0.536 54.768 55.300 0.006 0.000 0.901 18 M CB 3.071 35.675 32.600 0.007 0.000 1.718 18 M HN 0.535 nan 8.290 nan 0.000 0.469 19 Y N 1.596 121.990 120.300 0.157 0.000 2.411 19 Y HA 0.225 4.731 4.550 -0.073 0.000 0.333 19 Y C 0.691 176.615 175.900 0.040 0.000 1.186 19 Y CA 0.060 58.206 58.100 0.077 0.000 1.381 19 Y CB 0.617 39.087 38.460 0.016 0.000 1.273 19 Y HN 0.405 nan 8.280 nan 0.000 0.546 20 R N 2.428 123.026 120.500 0.165 0.000 2.643 20 R HA 0.031 4.326 4.340 -0.074 0.000 0.270 20 R C 0.070 176.424 176.300 0.090 0.000 1.061 20 R CA -0.462 55.706 56.100 0.115 0.000 1.107 20 R CB 0.439 30.780 30.300 0.069 0.000 0.999 20 R HN 0.534 nan 8.270 nan 0.000 0.460 21 K N 2.110 122.558 120.400 0.081 0.000 2.155 21 K HA 0.057 4.333 4.320 -0.074 0.000 0.240 21 K C -0.946 175.667 176.600 0.022 0.000 1.193 21 K CA 0.155 56.473 56.287 0.051 0.000 1.104 21 K CB 0.173 32.707 32.500 0.057 0.000 1.558 21 K HN 0.429 nan 8.250 nan 0.000 0.313 22 S N 1.890 117.589 115.700 -0.001 0.000 2.537 22 S HA 0.227 4.653 4.470 -0.074 0.000 0.270 22 S C -0.842 173.727 174.600 -0.051 0.000 1.142 22 S CA -0.776 57.411 58.200 -0.022 0.000 0.870 22 S CB 1.404 64.591 63.200 -0.023 0.000 1.112 22 S HN 0.535 nan 8.310 nan 0.000 0.466 23 D N 2.031 122.399 120.400 -0.053 0.000 2.402 23 D HA 0.195 4.790 4.640 -0.074 0.000 0.216 23 D C -0.051 176.201 176.300 -0.080 0.000 1.128 23 D CA 0.026 53.984 54.000 -0.069 0.000 0.833 23 D CB 0.490 41.259 40.800 -0.052 0.000 0.971 23 D HN 0.424 nan 8.370 nan 0.000 0.503 24 K N 1.811 122.163 120.400 -0.079 0.000 2.336 24 K HA 0.103 4.378 4.320 -0.074 0.000 0.262 24 K C -2.191 174.314 176.600 -0.160 0.000 0.992 24 K CA -1.005 55.228 56.287 -0.089 0.000 0.927 24 K CB 0.303 32.763 32.500 -0.067 0.000 0.956 24 K HN -0.088 nan 8.250 nan 0.000 0.495 25 P HA 0.087 nan 4.420 nan 0.000 0.263 25 P C -1.091 175.914 177.300 -0.491 0.000 1.601 25 P CA 0.334 63.240 63.100 -0.324 0.000 1.161 25 P CB 0.008 31.654 31.700 -0.089 0.000 1.730 26 L N 4.581 125.426 121.223 -0.629 0.000 2.333 26 L HA 0.503 4.799 4.340 -0.074 0.000 0.280 26 L C -0.132 176.350 176.870 -0.646 0.000 1.004 26 L CA -0.993 53.572 54.840 -0.459 0.000 0.820 26 L CB 1.224 43.137 42.059 -0.243 0.000 1.247 26 L HN 0.233 nan 8.230 nan 0.000 0.416 27 Y N 0.520 120.796 120.300 -0.040 0.000 2.602 27 Y HA 0.724 5.229 4.550 -0.074 0.000 0.342 27 Y C 1.069 176.948 175.900 -0.034 0.000 1.029 27 Y CA -0.038 58.039 58.100 -0.039 0.000 1.080 27 Y CB 1.733 40.178 38.460 -0.025 0.000 1.284 27 Y HN 0.760 nan 8.280 nan 0.000 0.485 28 G N 1.353 110.248 108.800 0.158 0.000 2.634 28 G HA2 -0.414 3.501 3.960 -0.074 0.000 0.309 28 G HA3 -0.414 3.501 3.960 -0.074 0.000 0.309 28 G C 0.791 175.761 174.900 0.117 0.000 1.265 28 G CA 0.829 45.999 45.100 0.117 0.000 0.998 28 G HN 0.714 nan 8.290 nan 0.000 0.551 29 N N 1.643 120.417 118.700 0.124 0.000 2.364 29 N HA -0.031 4.664 4.740 -0.074 0.000 0.183 29 N C 1.490 177.103 175.510 0.173 0.000 1.022 29 N CA 1.537 54.719 53.050 0.221 0.000 0.883 29 N CB -0.359 38.193 38.487 0.108 0.000 0.965 29 N HN 0.533 nan 8.380 nan 0.000 0.438 30 D N 0.484 120.918 120.400 0.056 0.000 2.350 30 D HA -0.039 4.556 4.640 -0.074 0.000 0.216 30 D C 1.533 177.791 176.300 -0.069 0.000 0.968 30 D CA 0.377 54.385 54.000 0.015 0.000 0.894 30 D CB -0.027 40.773 40.800 0.000 0.000 0.909 30 D HN 0.325 nan 8.370 nan 0.000 0.520 31 R N -0.719 119.650 120.500 -0.219 0.000 2.276 31 R HA 0.080 4.376 4.340 -0.074 0.000 0.203 31 R C 0.245 176.250 176.300 -0.491 0.000 1.017 31 R CA 0.370 56.221 56.100 -0.414 0.000 1.010 31 R CB 0.178 30.084 30.300 -0.657 0.000 0.900 31 R HN 0.125 nan 8.270 nan 0.000 0.469 32 F N 0.191 120.153 119.950 0.020 0.000 2.575 32 F HA 0.325 4.808 4.527 -0.073 0.000 0.330 32 F C 0.312 176.113 175.800 0.001 0.000 1.056 32 F CA -1.139 56.835 58.000 -0.043 0.000 0.964 32 F CB 1.532 40.465 39.000 -0.112 0.000 1.258 32 F HN -0.092 nan 8.300 nan 0.000 0.484 33 E N 0.046 120.357 120.200 0.184 0.000 2.445 33 E HA 0.815 5.120 4.350 -0.074 0.000 0.279 33 E C -0.825 175.674 176.600 -0.168 0.000 1.018 33 E CA -1.307 55.162 56.400 0.114 0.000 0.816 33 E CB 2.433 32.277 29.700 0.240 0.000 1.356 33 E HN 0.972 nan 8.360 nan 0.000 0.462 34 G N -0.332 108.157 108.800 -0.518 0.000 2.351 34 G HA2 -0.147 3.768 3.960 -0.074 0.000 0.353 34 G HA3 -0.147 3.768 3.960 -0.074 0.000 0.353 34 G C -0.528 173.742 174.900 -1.051 0.000 1.358 34 G CA -0.314 43.975 45.100 -1.351 0.000 0.995 34 G HN 0.683 nan 8.290 nan 0.000 0.611 35 Y N -0.166 119.357 120.300 -1.295 0.000 2.114 35 Y HA -0.188 4.321 4.550 -0.068 0.000 0.282 35 Y C 3.003 178.814 175.900 -0.148 0.000 1.165 35 Y CA 3.228 61.063 58.100 -0.442 0.000 1.148 35 Y CB -0.292 38.130 38.460 -0.064 0.000 0.972 35 Y HN 0.574 nan 8.280 nan 0.000 0.504 36 C N -0.248 119.072 119.300 0.032 0.000 2.450 36 C HA -0.096 4.320 4.460 -0.074 0.000 0.279 36 C C 2.640 177.532 174.990 -0.164 0.000 1.335 36 C CA 0.323 59.313 59.018 -0.047 0.000 1.749 36 C CB -1.283 26.470 27.740 0.022 0.000 1.963 36 C HN 0.580 nan 8.230 nan 0.000 0.501 37 L N 0.941 122.082 121.223 -0.137 0.000 2.056 37 L HA -0.090 4.205 4.340 -0.074 0.000 0.207 37 L C 2.165 179.007 176.870 -0.047 0.000 1.078 37 L CA 2.011 56.814 54.840 -0.062 0.000 0.749 37 L CB -1.521 40.547 42.059 0.015 0.000 0.901 37 L HN 0.327 nan 8.230 nan 0.000 0.433 38 D N -0.263 120.108 120.400 -0.049 0.000 2.117 38 D HA -0.175 4.421 4.640 -0.074 0.000 0.197 38 D C 2.191 178.398 176.300 -0.155 0.000 0.987 38 D CA 0.768 54.752 54.000 -0.027 0.000 0.829 38 D CB -0.119 40.731 40.800 0.084 0.000 0.961 38 D HN 0.115 nan 8.370 nan 0.000 0.460 39 L N 0.491 121.526 121.223 -0.312 0.000 2.012 39 L HA -0.131 4.165 4.340 -0.074 0.000 0.210 39 L C 2.069 178.792 176.870 -0.246 0.000 1.073 39 L CA 1.336 55.971 54.840 -0.342 0.000 0.748 39 L CB -0.672 41.078 42.059 -0.514 0.000 0.891 39 L HN 0.012 nan 8.230 nan 0.000 0.431 40 L N -0.245 120.825 121.223 -0.256 0.000 2.046 40 L HA -0.204 4.091 4.340 -0.074 0.000 0.208 40 L C 2.549 179.221 176.870 -0.330 0.000 1.077 40 L CA 2.001 56.649 54.840 -0.321 0.000 0.747 40 L CB -0.964 40.846 42.059 -0.414 0.000 0.896 40 L HN 0.319 nan 8.230 nan 0.000 0.432 41 K N -0.151 120.156 120.400 -0.155 0.000 2.063 41 K HA -0.178 4.098 4.320 -0.074 0.000 0.208 41 K C 1.998 178.537 176.600 -0.101 0.000 1.048 41 K CA 1.616 57.880 56.287 -0.038 0.000 0.928 41 K CB -0.237 32.288 32.500 0.043 0.000 0.713 41 K HN 0.359 nan 8.250 nan 0.000 0.442 42 E N 0.348 120.484 120.200 -0.108 0.000 2.077 42 E HA -0.152 4.153 4.350 -0.074 0.000 0.193 42 E C 2.113 178.638 176.600 -0.125 0.000 0.989 42 E CA 1.146 57.489 56.400 -0.095 0.000 0.800 42 E CB -0.211 29.443 29.700 -0.077 0.000 0.746 42 E HN 0.351 nan 8.360 nan 0.000 0.452 43 L N 1.294 122.427 121.223 -0.151 0.000 2.017 43 L HA -0.189 4.107 4.340 -0.074 0.000 0.208 43 L C 2.772 179.414 176.870 -0.380 0.000 1.073 43 L CA 1.517 56.282 54.840 -0.125 0.000 0.745 43 L CB -0.779 41.286 42.059 0.010 0.000 0.894 43 L HN 0.155 nan 8.230 nan 0.000 0.432 44 S N 0.209 115.494 115.700 -0.691 0.000 2.365 44 S HA -0.215 4.210 4.470 -0.074 0.000 0.225 44 S C 1.779 176.053 174.600 -0.544 0.000 1.039 44 S CA 1.643 59.149 58.200 -1.157 0.000 1.033 44 S CB -0.617 62.240 63.200 -0.571 0.000 0.887 44 S HN 0.416 nan 8.310 nan 0.000 0.447 45 N N 1.918 120.454 118.700 -0.272 0.000 2.188 45 N HA 0.111 4.806 4.740 -0.074 0.000 0.184 45 N C 1.787 177.233 175.510 -0.106 0.000 1.018 45 N CA 1.433 54.398 53.050 -0.143 0.000 0.858 45 N CB -0.537 37.901 38.487 -0.081 0.000 0.989 45 N HN 0.536 nan 8.380 nan 0.000 0.426 46 I N -0.021 120.488 120.570 -0.101 0.000 2.233 46 I HA -0.177 3.949 4.170 -0.074 0.000 0.243 46 I C 1.473 177.580 176.117 -0.017 0.000 1.093 46 I CA 0.826 62.101 61.300 -0.041 0.000 1.380 46 I CB -0.037 37.955 38.000 -0.014 0.000 1.067 46 I HN 0.005 nan 8.210 nan 0.000 0.413 47 L N 0.300 121.507 121.223 -0.026 0.000 2.307 47 L HA 0.208 4.503 4.340 -0.074 0.000 0.211 47 L C 1.282 178.201 176.870 0.082 0.000 1.099 47 L CA 0.925 55.820 54.840 0.091 0.000 0.816 47 L CB -0.613 41.633 42.059 0.311 0.000 0.952 47 L HN 0.384 nan 8.230 nan 0.000 0.455 48 G N 0.095 108.861 108.800 -0.057 0.000 2.452 48 G HA2 -0.251 3.665 3.960 -0.074 0.000 0.275 48 G HA3 -0.251 3.665 3.960 -0.074 0.000 0.275 48 G C -0.128 174.829 174.900 0.096 0.000 1.131 48 G CA 0.184 45.276 45.100 -0.013 0.000 1.031 48 G HN 0.243 nan 8.290 nan 0.000 0.511 49 F N -1.408 118.602 119.950 0.100 0.000 2.577 49 F HA 0.885 5.367 4.527 -0.076 0.000 0.318 49 F C -0.181 175.699 175.800 0.133 0.000 1.065 49 F CA -2.595 55.466 58.000 0.101 0.000 0.929 49 F CB 1.168 40.206 39.000 0.062 0.000 1.237 49 F HN 0.081 nan 8.300 nan 0.000 0.468 50 L N 2.735 124.193 121.223 0.392 0.000 2.379 50 L HA 0.580 4.875 4.340 -0.074 0.000 0.269 50 L C -0.851 176.266 176.870 0.412 0.000 1.084 50 L CA -1.051 53.943 54.840 0.256 0.000 0.802 50 L CB 1.333 43.450 42.059 0.097 0.000 1.175 50 L HN 0.880 nan 8.230 nan 0.000 0.448 51 Y N -1.138 119.266 120.300 0.173 0.000 2.609 51 Y HA 0.668 5.175 4.550 -0.072 0.000 0.336 51 Y C -1.604 174.335 175.900 0.065 0.000 1.129 51 Y CA -1.506 56.664 58.100 0.118 0.000 1.040 51 Y CB 1.577 40.163 38.460 0.211 0.000 1.310 51 Y HN 0.414 nan 8.280 nan 0.000 0.460 52 D N 1.293 121.779 120.400 0.144 0.000 2.620 52 D HA 0.464 5.059 4.640 -0.074 0.000 0.252 52 D C -1.616 174.763 176.300 0.132 0.000 1.207 52 D CA -0.364 53.683 54.000 0.078 0.000 0.884 52 D CB 2.247 43.070 40.800 0.038 0.000 1.262 52 D HN 0.614 nan 8.370 nan 0.000 0.552 53 V N 4.718 124.730 119.914 0.163 0.000 2.488 53 V HA 0.298 4.374 4.120 -0.074 0.000 0.277 53 V C 0.303 176.413 176.094 0.027 0.000 1.046 53 V CA -0.185 62.159 62.300 0.073 0.000 0.986 53 V CB 1.109 32.945 31.823 0.021 0.000 0.989 53 V HN 0.476 nan 8.190 nan 0.000 0.475 54 K N 5.697 126.066 120.400 -0.052 0.000 2.502 54 K HA 0.511 4.786 4.320 -0.074 0.000 0.254 54 K C -0.869 175.664 176.600 -0.113 0.000 0.947 54 K CA -0.738 55.528 56.287 -0.035 0.000 0.834 54 K CB 1.271 33.766 32.500 -0.008 0.000 1.112 54 K HN 0.582 nan 8.250 nan 0.000 0.427 55 L N 3.550 124.704 121.223 -0.116 0.000 2.490 55 L HA 0.080 4.376 4.340 -0.074 0.000 0.274 55 L C 0.714 177.530 176.870 -0.091 0.000 1.201 55 L CA -0.433 54.317 54.840 -0.150 0.000 0.869 55 L CB 0.895 42.899 42.059 -0.092 0.000 1.123 55 L HN 0.402 nan 8.230 nan 0.000 0.484 56 V N 6.416 126.258 119.914 -0.119 0.000 2.540 56 V HA 0.026 4.102 4.120 -0.074 0.000 0.297 56 V C -1.206 174.858 176.094 -0.051 0.000 1.024 56 V CA -0.861 61.387 62.300 -0.087 0.000 1.105 56 V CB 1.204 32.958 31.823 -0.115 0.000 0.938 56 V HN 0.660 nan 8.190 nan 0.000 0.482 57 P HA -0.115 nan 4.420 nan 0.000 0.216 57 P C 0.821 178.119 177.300 -0.002 0.000 1.150 57 P CA 1.484 64.582 63.100 -0.003 0.000 0.837 57 P CB 0.065 31.767 31.700 0.004 0.000 0.786 58 D N -1.850 118.546 120.400 -0.007 0.000 2.340 58 D HA 0.093 4.689 4.640 -0.074 0.000 0.220 58 D C 1.280 177.574 176.300 -0.010 0.000 1.039 58 D CA 0.404 54.404 54.000 -0.000 0.000 0.866 58 D CB -1.168 39.639 40.800 0.011 0.000 0.913 58 D HN 0.155 nan 8.370 nan 0.000 0.523 59 G N 0.388 109.166 108.800 -0.037 0.000 2.225 59 G HA2 -0.337 3.578 3.960 -0.074 0.000 0.267 59 G HA3 -0.337 3.578 3.960 -0.074 0.000 0.267 59 G C -0.049 174.801 174.900 -0.084 0.000 1.024 59 G CA 0.572 45.633 45.100 -0.065 0.000 0.784 59 G HN 0.510 nan 8.290 nan 0.000 0.507 60 K N -1.674 118.681 120.400 -0.076 0.000 2.267 60 K HA 0.593 4.868 4.320 -0.074 0.000 0.246 60 K C 0.590 177.144 176.600 -0.077 0.000 0.954 60 K CA -1.122 55.151 56.287 -0.024 0.000 0.824 60 K CB 1.288 33.819 32.500 0.050 0.000 1.167 60 K HN -0.001 nan 8.250 nan 0.000 0.431 61 Y N 0.721 121.036 120.300 0.026 0.000 2.153 61 Y HA 0.029 4.537 4.550 -0.071 0.000 0.289 61 Y C 1.163 177.111 175.900 0.080 0.000 1.127 61 Y CA 1.287 59.404 58.100 0.028 0.000 1.131 61 Y CB 0.439 38.912 38.460 0.022 0.000 0.995 61 Y HN 0.798 nan 8.280 nan 0.000 0.505 62 G N -0.728 108.253 108.800 0.300 0.000 2.151 62 G HA2 0.469 4.384 3.960 -0.074 0.000 0.183 62 G HA3 0.469 4.384 3.960 -0.074 0.000 0.183 62 G C -1.589 173.579 174.900 0.446 0.000 1.472 62 G CA -0.494 44.818 45.100 0.353 0.000 1.060 62 G HN 0.434 nan 8.290 nan 0.000 0.641 63 A N 2.001 125.010 122.820 0.315 0.000 2.527 63 A HA 0.953 5.228 4.320 -0.074 0.000 0.293 63 A C -0.369 176.975 177.584 -0.400 0.000 1.117 63 A CA -0.643 51.401 52.037 0.012 0.000 0.723 63 A CB 2.065 21.064 19.000 -0.002 0.000 1.313 63 A HN 0.984 nan 8.150 nan 0.000 0.411 64 Q N 0.307 119.629 119.800 -0.797 0.000 2.266 64 Q HA 0.460 4.756 4.340 -0.074 0.000 0.261 64 Q C -0.395 175.334 176.000 -0.452 0.000 0.985 64 Q CA -0.787 54.421 55.803 -0.992 0.000 0.873 64 Q CB 1.181 29.152 28.738 -1.278 0.000 1.306 64 Q HN 0.912 nan 8.270 nan 0.000 0.447 65 N N 1.232 119.728 118.700 -0.340 0.000 2.604 65 N HA 0.145 4.840 4.740 -0.074 0.000 0.297 65 N C -0.159 175.256 175.510 -0.158 0.000 1.266 65 N CA -0.290 52.648 53.050 -0.186 0.000 0.961 65 N CB 0.413 38.831 38.487 -0.115 0.000 1.166 65 N HN 0.499 nan 8.380 nan 0.000 0.601 66 D N -0.330 120.013 120.400 -0.096 0.000 2.178 66 D HA -0.065 4.531 4.640 -0.074 0.000 0.202 66 D C 0.733 177.000 176.300 -0.056 0.000 0.974 66 D CA 1.122 55.080 54.000 -0.070 0.000 0.841 66 D CB 0.090 40.863 40.800 -0.046 0.000 0.953 66 D HN 0.566 nan 8.370 nan 0.000 0.478 67 K N -0.072 120.298 120.400 -0.051 0.000 2.555 67 K HA 0.066 4.342 4.320 -0.074 0.000 0.193 67 K C 0.997 177.579 176.600 -0.031 0.000 1.032 67 K CA 0.438 56.707 56.287 -0.030 0.000 1.004 67 K CB 0.287 32.775 32.500 -0.019 0.000 0.804 67 K HN 0.119 nan 8.250 nan 0.000 0.496 68 G N 2.112 110.868 108.800 -0.073 0.000 2.160 68 G HA2 -0.259 3.656 3.960 -0.074 0.000 0.244 68 G HA3 -0.259 3.656 3.960 -0.074 0.000 0.244 68 G C -0.626 174.235 174.900 -0.065 0.000 1.022 68 G CA -0.150 44.901 45.100 -0.081 0.000 0.741 68 G HN 0.382 nan 8.290 nan 0.000 0.508 69 E N -0.975 119.161 120.200 -0.107 0.000 2.197 69 E HA 0.506 4.811 4.350 -0.074 0.000 0.281 69 E C -0.140 176.398 176.600 -0.102 0.000 0.995 69 E CA -0.743 55.645 56.400 -0.020 0.000 0.808 69 E CB 0.971 30.669 29.700 -0.003 0.000 1.093 69 E HN 0.365 nan 8.360 nan 0.000 0.394 70 W N 2.331 123.632 121.300 0.001 0.000 2.497 70 W HA 0.236 4.850 4.660 -0.076 0.000 0.359 70 W C 0.582 177.103 176.519 0.004 0.000 1.131 70 W CA -0.224 57.125 57.345 0.006 0.000 1.280 70 W CB 0.865 30.327 29.460 0.003 0.000 1.319 70 W HN 0.554 nan 8.180 nan 0.000 0.626 71 N N -0.005 118.873 118.700 0.296 0.000 3.167 71 N HA 0.758 5.454 4.740 -0.074 0.000 0.323 71 N C 0.328 175.944 175.510 0.176 0.000 1.478 71 N CA 0.002 53.156 53.050 0.173 0.000 0.753 71 N CB 0.233 38.780 38.487 0.099 0.000 1.721 71 N HN 0.772 nan 8.380 nan 0.000 0.618 72 G N -0.422 108.436 108.800 0.097 0.000 2.601 72 G HA2 -0.302 3.613 3.960 -0.074 0.000 0.261 72 G HA3 -0.302 3.613 3.960 -0.074 0.000 0.261 72 G C 0.692 175.605 174.900 0.021 0.000 1.289 72 G CA 0.550 45.684 45.100 0.056 0.000 0.920 72 G HN 0.685 nan 8.290 nan 0.000 0.571 73 M N -0.466 119.123 119.600 -0.018 0.000 2.213 73 M HA -0.105 4.330 4.480 -0.074 0.000 0.263 73 M C 2.765 179.031 176.300 -0.058 0.000 1.062 73 M CA 1.941 57.208 55.300 -0.055 0.000 1.105 73 M CB -0.513 32.038 32.600 -0.082 0.000 1.385 73 M HN 0.391 nan 8.290 nan 0.000 0.417 74 V N 0.526 120.423 119.914 -0.029 0.000 2.287 74 V HA -0.282 3.793 4.120 -0.074 0.000 0.248 74 V C 2.356 178.367 176.094 -0.137 0.000 1.053 74 V CA 2.040 64.255 62.300 -0.141 0.000 1.027 74 V CB -0.763 30.942 31.823 -0.198 0.000 0.646 74 V HN 0.401 nan 8.190 nan 0.000 0.447 75 K N 0.381 120.781 120.400 0.001 0.000 2.097 75 K HA -0.178 4.097 4.320 -0.074 0.000 0.206 75 K C 2.026 178.616 176.600 -0.017 0.000 1.049 75 K CA 1.441 57.745 56.287 0.028 0.000 0.933 75 K CB -0.326 32.235 32.500 0.103 0.000 0.717 75 K HN 0.415 nan 8.250 nan 0.000 0.442 76 E N 0.499 120.683 120.200 -0.027 0.000 2.077 76 E HA -0.162 4.144 4.350 -0.074 0.000 0.193 76 E C 2.087 178.665 176.600 -0.037 0.000 0.989 76 E CA 1.246 57.627 56.400 -0.032 0.000 0.800 76 E CB -0.256 29.416 29.700 -0.046 0.000 0.746 76 E HN 0.364 nan 8.360 nan 0.000 0.452 77 L N 0.348 121.527 121.223 -0.074 0.000 2.027 77 L HA -0.114 4.181 4.340 -0.074 0.000 0.206 77 L C 2.604 179.473 176.870 -0.001 0.000 1.074 77 L CA 0.760 55.556 54.840 -0.074 0.000 0.745 77 L CB -0.446 41.516 42.059 -0.162 0.000 0.898 77 L HN 0.057 nan 8.230 nan 0.000 0.433 78 I N 0.211 120.735 120.570 -0.076 0.000 2.194 78 I HA -0.332 3.793 4.170 -0.074 0.000 0.246 78 I C 1.535 177.606 176.117 -0.076 0.000 1.093 78 I CA 1.350 62.602 61.300 -0.080 0.000 1.355 78 I CB -0.357 37.559 38.000 -0.140 0.000 1.046 78 I HN 0.304 nan 8.210 nan 0.000 0.413 79 D N -0.820 119.552 120.400 -0.047 0.000 2.349 79 D HA -0.047 4.549 4.640 -0.074 0.000 0.224 79 D C 0.246 176.538 176.300 -0.014 0.000 1.029 79 D CA 0.410 54.359 54.000 -0.084 0.000 0.879 79 D CB -0.112 40.666 40.800 -0.036 0.000 0.906 79 D HN 0.300 nan 8.370 nan 0.000 0.528 80 H N -0.817 118.219 119.070 -0.058 0.000 2.899 80 H HA -0.147 4.364 4.556 -0.074 0.000 0.282 80 H C 1.078 176.376 175.328 -0.049 0.000 1.198 80 H CA 0.300 56.315 56.048 -0.054 0.000 1.140 80 H CB -1.601 28.136 29.762 -0.041 0.000 1.317 80 H HN 0.206 nan 8.280 nan 0.000 0.375 81 R N -0.616 119.920 120.500 0.060 0.000 2.317 81 R HA 0.568 4.863 4.340 -0.074 0.000 0.208 81 R C 0.589 176.879 176.300 -0.017 0.000 0.914 81 R CA 0.819 56.928 56.100 0.014 0.000 1.060 81 R CB 0.847 31.148 30.300 0.003 0.000 1.015 81 R HN 0.325 nan 8.270 nan 0.000 0.498 82 A N 0.008 122.807 122.820 -0.035 0.000 2.574 82 A HA 0.330 4.605 4.320 -0.074 0.000 0.297 82 A C -0.442 177.072 177.584 -0.116 0.000 1.062 82 A CA -0.751 51.239 52.037 -0.079 0.000 0.686 82 A CB 1.444 20.390 19.000 -0.089 0.000 1.285 82 A HN -0.039 nan 8.150 nan 0.000 0.403 83 D N 0.386 120.688 120.400 -0.164 0.000 2.240 83 D HA 0.169 4.764 4.640 -0.074 0.000 0.206 83 D C 0.171 176.322 176.300 -0.248 0.000 0.963 83 D CA 1.221 55.087 54.000 -0.224 0.000 0.863 83 D CB 0.356 40.973 40.800 -0.306 0.000 0.973 83 D HN 0.453 nan 8.370 nan 0.000 0.501 84 L N -0.014 121.062 121.223 -0.245 0.000 2.393 84 L HA 0.601 4.897 4.340 -0.074 0.000 0.260 84 L C -1.000 175.766 176.870 -0.174 0.000 1.002 84 L CA -1.068 53.636 54.840 -0.227 0.000 0.818 84 L CB 2.474 44.358 42.059 -0.292 0.000 1.369 84 L HN -0.244 nan 8.230 nan 0.000 0.412 85 A N 1.970 124.704 122.820 -0.143 0.000 2.304 85 A HA 0.766 5.041 4.320 -0.074 0.000 0.314 85 A C -0.930 176.622 177.584 -0.054 0.000 1.187 85 A CA -0.461 51.511 52.037 -0.108 0.000 0.810 85 A CB 1.295 20.233 19.000 -0.102 0.000 1.183 85 A HN 0.360 nan 8.150 nan 0.000 0.487 86 V N 2.055 121.923 119.914 -0.076 0.000 2.349 86 V HA 0.781 4.857 4.120 -0.074 0.000 0.284 86 V C 0.230 176.294 176.094 -0.050 0.000 1.014 86 V CA 0.437 62.706 62.300 -0.051 0.000 0.826 86 V CB 0.468 32.208 31.823 -0.138 0.000 1.009 86 V HN 1.515 nan 8.190 nan 0.000 0.431 87 A N 6.378 129.224 122.820 0.043 0.000 2.540 87 A HA 0.844 5.119 4.320 -0.074 0.000 0.291 87 A C -3.091 174.442 177.584 -0.084 0.000 1.083 87 A CA -1.018 50.994 52.037 -0.041 0.000 0.650 87 A CB 1.605 20.551 19.000 -0.090 0.000 1.292 87 A HN 0.423 nan 8.150 nan 0.000 0.435 88 P HA 0.305 nan 4.420 nan 0.000 0.241 88 P C -0.899 175.845 177.300 -0.926 0.000 1.760 88 P CA 0.297 62.580 63.100 -1.363 0.000 1.081 88 P CB -0.377 30.290 31.700 -1.722 0.000 1.975 89 L N 2.452 123.437 121.223 -0.395 0.000 2.294 89 L HA 0.384 4.680 4.340 -0.074 0.000 0.283 89 L C -0.056 176.870 176.870 0.093 0.000 1.015 89 L CA -0.102 54.743 54.840 0.009 0.000 0.831 89 L CB 1.210 43.402 42.059 0.221 0.000 1.217 89 L HN -0.059 nan 8.230 nan 0.000 0.420 90 T N 6.183 120.783 114.554 0.077 0.000 2.870 90 T HA 0.351 4.657 4.350 -0.074 0.000 0.300 90 T C 0.528 175.071 174.700 -0.261 0.000 0.989 90 T CA 0.100 62.209 62.100 0.014 0.000 1.139 90 T CB 0.118 68.988 68.868 0.003 0.000 0.920 90 T HN 0.414 nan 8.240 nan 0.000 0.537 91 I N 4.517 124.760 120.570 -0.544 0.000 2.421 91 I HA 0.203 4.328 4.170 -0.074 0.000 0.291 91 I C 1.076 176.923 176.117 -0.449 0.000 1.089 91 I CA -0.069 60.616 61.300 -1.025 0.000 1.354 91 I CB 0.031 37.544 38.000 -0.812 0.000 1.413 91 I HN 0.701 nan 8.210 nan 0.000 0.513 92 T N 1.767 116.153 114.554 -0.279 0.000 2.906 92 T HA 0.245 4.550 4.350 -0.074 0.000 0.295 92 T C 0.615 175.372 174.700 0.095 0.000 1.075 92 T CA -0.697 61.392 62.100 -0.019 0.000 1.005 92 T CB 1.395 70.306 68.868 0.072 0.000 1.136 92 T HN 0.500 nan 8.240 nan 0.000 0.498 93 Y N 2.175 122.488 120.300 0.021 0.000 2.114 93 Y HA -0.138 4.367 4.550 -0.076 0.000 0.282 93 Y C 2.170 178.133 175.900 0.105 0.000 1.165 93 Y CA 1.982 60.112 58.100 0.051 0.000 1.148 93 Y CB -0.695 37.787 38.460 0.036 0.000 0.972 93 Y HN 0.463 nan 8.280 nan 0.000 0.504 94 V N 0.813 120.847 119.914 0.201 0.000 2.407 94 V HA -0.302 3.774 4.120 -0.074 0.000 0.248 94 V C 2.405 178.638 176.094 0.232 0.000 1.055 94 V CA 2.380 64.800 62.300 0.201 0.000 1.049 94 V CB -0.467 31.550 31.823 0.323 0.000 0.662 94 V HN 0.410 nan 8.190 nan 0.000 0.455 95 R N -0.555 120.078 120.500 0.221 0.000 2.090 95 R HA -0.055 4.240 4.340 -0.074 0.000 0.228 95 R C 2.145 178.472 176.300 0.046 0.000 1.110 95 R CA 0.892 57.049 56.100 0.094 0.000 0.973 95 R CB -0.201 30.268 30.300 0.282 0.000 0.869 95 R HN 0.495 nan 8.270 nan 0.000 0.440 96 E N 0.678 120.950 120.200 0.122 0.000 2.401 96 E HA -0.143 4.162 4.350 -0.074 0.000 0.199 96 E C 1.264 177.824 176.600 -0.066 0.000 1.023 96 E CA 0.737 57.179 56.400 0.070 0.000 0.859 96 E CB 0.178 29.924 29.700 0.077 0.000 0.780 96 E HN 0.135 nan 8.360 nan 0.000 0.523 97 K N 0.245 120.574 120.400 -0.118 0.000 2.365 97 K HA -0.023 4.253 4.320 -0.074 0.000 0.197 97 K C 1.971 178.514 176.600 -0.095 0.000 1.042 97 K CA 0.551 56.769 56.287 -0.114 0.000 0.987 97 K CB 0.292 32.726 32.500 -0.111 0.000 0.779 97 K HN 0.200 nan 8.250 nan 0.000 0.484 98 V N -2.377 117.437 119.914 -0.167 0.000 3.562 98 V HA 0.351 4.427 4.120 -0.074 0.000 0.270 98 V C 0.719 176.645 176.094 -0.281 0.000 1.418 98 V CA -0.399 61.752 62.300 -0.248 0.000 1.033 98 V CB -0.277 31.281 31.823 -0.442 0.000 0.820 98 V HN 0.093 nan 8.190 nan 0.000 0.441 99 I N -2.728 117.668 120.570 -0.291 0.000 3.174 99 I HA 0.799 4.925 4.170 -0.074 0.000 0.313 99 I C -1.407 174.550 176.117 -0.266 0.000 1.155 99 I CA -0.786 60.325 61.300 -0.316 0.000 0.977 99 I CB 2.142 39.858 38.000 -0.474 0.000 1.248 99 I HN -0.184 nan 8.210 nan 0.000 0.453 100 D N 1.161 121.397 120.400 -0.272 0.000 2.384 100 D HA 0.654 5.250 4.640 -0.074 0.000 0.250 100 D C -1.383 174.746 176.300 -0.284 0.000 1.029 100 D CA 0.134 54.044 54.000 -0.151 0.000 0.990 100 D CB 1.911 42.665 40.800 -0.075 0.000 1.175 100 D HN 0.398 nan 8.370 nan 0.000 0.532 101 F N -0.169 119.772 119.950 -0.016 0.000 2.588 101 F HA 0.235 4.723 4.527 -0.066 0.000 0.310 101 F C 0.708 176.523 175.800 0.026 0.000 1.082 101 F CA -0.894 57.110 58.000 0.007 0.000 0.929 101 F CB 1.684 40.687 39.000 0.004 0.000 1.254 101 F HN 0.171 nan 8.300 nan 0.000 0.455 102 S N 1.730 117.588 115.700 0.264 0.000 2.596 102 S HA 0.369 4.794 4.470 -0.074 0.000 0.260 102 S C -0.147 174.560 174.600 0.179 0.000 1.336 102 S CA -0.876 57.440 58.200 0.194 0.000 0.993 102 S CB 0.598 63.920 63.200 0.204 0.000 0.923 102 S HN 0.584 nan 8.310 nan 0.000 0.567 103 K N 1.323 121.797 120.400 0.124 0.000 2.276 103 K HA 0.249 4.524 4.320 -0.074 0.000 0.259 103 K C -2.379 174.268 176.600 0.079 0.000 1.001 103 K CA -1.470 54.862 56.287 0.076 0.000 0.927 103 K CB -0.275 32.260 32.500 0.058 0.000 0.969 103 K HN 0.511 nan 8.250 nan 0.000 0.490 104 P HA -0.049 nan 4.420 nan 0.000 0.268 104 P C -0.156 177.148 177.300 0.007 0.000 1.204 104 P CA 0.140 63.185 63.100 -0.091 0.000 0.768 104 P CB 0.161 31.757 31.700 -0.174 0.000 0.842 105 F N 0.751 120.770 119.950 0.115 0.000 2.754 105 F HA 0.462 4.950 4.527 -0.065 0.000 0.297 105 F C 0.628 176.508 175.800 0.132 0.000 1.122 105 F CA -0.221 57.867 58.000 0.147 0.000 1.400 105 F CB 0.054 39.184 39.000 0.216 0.000 1.117 105 F HN 0.097 nan 8.300 nan 0.000 0.587 106 M N 0.760 120.225 119.600 -0.224 0.000 2.322 106 M HA 0.423 4.858 4.480 -0.074 0.000 0.285 106 M C -1.686 174.403 176.300 -0.352 0.000 1.119 106 M CA -0.217 54.967 55.300 -0.193 0.000 0.953 106 M CB 2.226 34.742 32.600 -0.140 0.000 1.701 106 M HN -0.070 nan 8.290 nan 0.000 0.479 107 T N 5.683 120.073 114.554 -0.274 0.000 2.824 107 T HA 0.788 5.093 4.350 -0.074 0.000 0.282 107 T C -0.790 173.735 174.700 -0.292 0.000 0.993 107 T CA -0.647 61.279 62.100 -0.291 0.000 0.967 107 T CB 1.070 69.823 68.868 -0.191 0.000 0.960 107 T HN 0.643 nan 8.240 nan 0.000 0.441 108 L N 0.402 121.420 121.223 -0.341 0.000 2.357 108 L HA 1.111 5.407 4.340 -0.074 0.000 0.244 108 L C -0.221 176.499 176.870 -0.251 0.000 1.115 108 L CA -1.103 53.560 54.840 -0.295 0.000 0.919 108 L CB 1.622 43.453 42.059 -0.380 0.000 1.532 108 L HN 0.790 nan 8.230 nan 0.000 0.416 109 G N -0.409 108.264 108.800 -0.211 0.000 2.523 109 G HA2 0.512 4.428 3.960 -0.074 0.000 0.291 109 G HA3 0.512 4.428 3.960 -0.074 0.000 0.291 109 G C -1.548 173.231 174.900 -0.201 0.000 1.450 109 G CA -0.972 43.993 45.100 -0.225 0.000 0.790 109 G HN 0.680 nan 8.290 nan 0.000 0.496 110 I N 1.120 121.525 120.570 -0.276 0.000 2.648 110 I HA 0.395 4.521 4.170 -0.074 0.000 0.284 110 I C 0.868 176.893 176.117 -0.153 0.000 1.153 110 I CA 0.686 61.853 61.300 -0.222 0.000 1.426 110 I CB 1.343 39.124 38.000 -0.364 0.000 1.381 110 I HN 0.435 nan 8.210 nan 0.000 0.571 111 S N 5.595 121.257 115.700 -0.064 0.000 2.819 111 S HA 0.680 5.106 4.470 -0.074 0.000 0.299 111 S C -0.918 173.684 174.600 0.004 0.000 1.192 111 S CA -0.689 57.491 58.200 -0.033 0.000 0.847 111 S CB 1.167 64.353 63.200 -0.023 0.000 1.224 111 S HN 0.374 nan 8.310 nan 0.000 0.537 112 I N 2.427 123.001 120.570 0.006 0.000 2.378 112 I HA 0.447 4.573 4.170 -0.074 0.000 0.291 112 I C -1.072 175.077 176.117 0.054 0.000 0.992 112 I CA -0.691 60.615 61.300 0.009 0.000 1.154 112 I CB 1.695 39.670 38.000 -0.041 0.000 1.315 112 I HN 0.374 nan 8.210 nan 0.000 0.448 113 L N 8.544 129.817 121.223 0.082 0.000 2.272 113 L HA 0.536 4.831 4.340 -0.074 0.000 0.289 113 L C -1.382 175.615 176.870 0.211 0.000 1.032 113 L CA 0.034 54.950 54.840 0.126 0.000 0.810 113 L CB 0.523 42.656 42.059 0.122 0.000 1.205 113 L HN 0.487 nan 8.230 nan 0.000 0.422 114 Y N 3.297 123.610 120.300 0.022 0.000 2.670 114 Y HA 0.589 5.093 4.550 -0.076 0.000 0.334 114 Y C -0.403 175.514 175.900 0.029 0.000 1.185 114 Y CA -1.194 56.918 58.100 0.021 0.000 1.053 114 Y CB 1.195 39.652 38.460 -0.004 0.000 1.298 114 Y HN 0.556 nan 8.280 nan 0.000 0.459 115 R N 2.258 122.430 120.500 -0.547 0.000 2.694 115 R HA 0.267 4.562 4.340 -0.074 0.000 0.268 115 R C -0.513 175.726 176.300 -0.102 0.000 1.061 115 R CA -0.144 55.765 56.100 -0.319 0.000 1.133 115 R CB 0.281 30.326 30.300 -0.425 0.000 1.020 115 R HN 0.505 nan 8.270 nan 0.000 0.475 116 K N 0.259 120.635 120.400 -0.041 0.000 2.180 116 K HA 0.270 4.545 4.320 -0.074 0.000 0.251 116 K C 0.868 177.476 176.600 0.013 0.000 1.014 116 K CA 0.585 56.878 56.287 0.011 0.000 0.913 116 K CB 0.586 33.090 32.500 0.007 0.000 1.008 116 K HN 0.761 nan 8.250 nan 0.000 0.490 117 G N 0.473 109.294 108.800 0.035 0.000 2.176 117 G HA2 -0.279 3.636 3.960 -0.074 0.000 0.253 117 G HA3 -0.279 3.636 3.960 -0.074 0.000 0.253 117 G C 0.214 175.147 174.900 0.054 0.000 0.979 117 G CA 0.646 45.766 45.100 0.034 0.000 0.641 117 G HN 0.715 nan 8.290 nan 0.000 0.530 118 T N -1.341 113.270 114.554 0.095 0.000 2.882 118 T HA 0.624 4.930 4.350 -0.074 0.000 0.287 118 T C -0.877 173.879 174.700 0.093 0.000 0.992 118 T CA -1.033 61.145 62.100 0.131 0.000 1.076 118 T CB 2.080 71.126 68.868 0.297 0.000 0.961 118 T HN -0.066 nan 8.240 nan 0.000 0.490 119 P HA 0.063 nan 4.420 nan 0.000 0.229 119 P C 0.205 177.509 177.300 0.006 0.000 1.150 119 P CA 0.304 63.420 63.100 0.028 0.000 0.765 119 P CB -0.096 31.615 31.700 0.018 0.000 0.783 120 I N 0.578 121.149 120.570 0.002 0.000 2.683 120 I HA -0.052 4.073 4.170 -0.074 0.000 0.286 120 I C 1.120 177.209 176.117 -0.047 0.000 1.175 120 I CA 0.913 62.171 61.300 -0.070 0.000 1.429 120 I CB 0.221 38.104 38.000 -0.195 0.000 1.371 120 I HN -0.073 nan 8.210 nan 0.000 0.569 121 D N 2.533 122.895 120.400 -0.064 0.000 2.510 121 D HA 0.101 4.696 4.640 -0.074 0.000 0.234 121 D C 0.084 176.355 176.300 -0.048 0.000 1.178 121 D CA 0.307 54.284 54.000 -0.039 0.000 0.816 121 D CB 0.805 41.590 40.800 -0.025 0.000 1.143 121 D HN 0.678 nan 8.370 nan 0.000 0.526 122 S N -1.789 113.865 115.700 -0.078 0.000 2.683 122 S HA 0.594 5.020 4.470 -0.074 0.000 0.269 122 S C 0.779 175.316 174.600 -0.104 0.000 1.165 122 S CA -0.219 57.941 58.200 -0.065 0.000 0.840 122 S CB 0.653 63.832 63.200 -0.035 0.000 1.169 122 S HN -0.081 nan 8.310 nan 0.000 0.490 123 A N 0.327 123.118 122.820 -0.049 0.000 2.014 123 A HA 0.094 4.370 4.320 -0.074 0.000 0.218 123 A C 1.396 178.935 177.584 -0.075 0.000 1.163 123 A CA 1.829 53.836 52.037 -0.051 0.000 0.652 123 A CB -1.284 17.803 19.000 0.145 0.000 0.808 123 A HN 0.804 nan 8.150 nan 0.000 0.449 124 D N 0.126 120.503 120.400 -0.039 0.000 2.178 124 D HA -0.093 4.502 4.640 -0.074 0.000 0.202 124 D C 1.129 177.368 176.300 -0.102 0.000 0.974 124 D CA 1.172 55.140 54.000 -0.054 0.000 0.841 124 D CB -0.064 40.714 40.800 -0.038 0.000 0.953 124 D HN 0.343 nan 8.370 nan 0.000 0.478 125 D N -0.349 119.975 120.400 -0.127 0.000 2.178 125 D HA -0.049 4.546 4.640 -0.074 0.000 0.202 125 D C 2.113 178.276 176.300 -0.227 0.000 0.974 125 D CA 0.479 54.390 54.000 -0.148 0.000 0.841 125 D CB -0.041 40.676 40.800 -0.138 0.000 0.953 125 D HN 0.260 nan 8.370 nan 0.000 0.478 126 L N 0.493 121.505 121.223 -0.352 0.000 2.095 126 L HA -0.017 4.278 4.340 -0.074 0.000 0.204 126 L C 2.551 179.071 176.870 -0.584 0.000 1.080 126 L CA 0.805 55.281 54.840 -0.607 0.000 0.759 126 L CB -0.450 41.003 42.059 -1.009 0.000 0.914 126 L HN -0.050 nan 8.230 nan 0.000 0.439 127 A N 1.677 124.256 122.820 -0.401 0.000 1.873 127 A HA -0.265 4.010 4.320 -0.074 0.000 0.218 127 A C 2.251 179.775 177.584 -0.100 0.000 1.193 127 A CA 2.384 54.321 52.037 -0.167 0.000 0.629 127 A CB -0.594 18.384 19.000 -0.036 0.000 0.826 127 A HN 0.543 nan 8.150 nan 0.000 0.447 128 K N -0.262 120.081 120.400 -0.094 0.000 2.439 128 K HA -0.074 4.201 4.320 -0.074 0.000 0.197 128 K C 0.670 177.237 176.600 -0.055 0.000 1.041 128 K CA 0.944 57.197 56.287 -0.055 0.000 0.970 128 K CB -0.208 32.266 32.500 -0.044 0.000 0.773 128 K HN 0.707 nan 8.250 nan 0.000 0.479 129 Q N -0.392 119.356 119.800 -0.088 0.000 2.385 129 Q HA 0.401 4.697 4.340 -0.074 0.000 0.262 129 Q C -0.006 175.954 176.000 -0.067 0.000 1.050 129 Q CA -0.717 55.052 55.803 -0.056 0.000 0.903 129 Q CB 1.581 30.288 28.738 -0.051 0.000 1.325 129 Q HN -0.059 nan 8.270 nan 0.000 0.485 130 T N -1.470 113.091 114.554 0.012 0.000 3.252 130 T HA 0.189 4.494 4.350 -0.074 0.000 0.295 130 T C 0.623 175.416 174.700 0.156 0.000 0.897 130 T CA -0.406 61.754 62.100 0.100 0.000 0.905 130 T CB 0.220 69.216 68.868 0.213 0.000 1.202 130 T HN 0.420 nan 8.240 nan 0.000 0.592 131 K N 1.417 121.878 120.400 0.102 0.000 2.211 131 K HA 0.187 4.463 4.320 -0.074 0.000 0.203 131 K C 0.648 177.332 176.600 0.140 0.000 1.050 131 K CA 0.746 57.097 56.287 0.107 0.000 0.945 131 K CB 0.157 32.703 32.500 0.076 0.000 0.732 131 K HN 0.434 nan 8.250 nan 0.000 0.451 132 I N 1.983 122.640 120.570 0.145 0.000 2.330 132 I HA 0.122 4.247 4.170 -0.074 0.000 0.289 132 I C 0.330 176.610 176.117 0.272 0.000 1.001 132 I CA -0.474 60.941 61.300 0.190 0.000 1.193 132 I CB 1.480 39.541 38.000 0.102 0.000 1.345 132 I HN -0.058 nan 8.210 nan 0.000 0.461 133 E N 5.758 126.149 120.200 0.320 0.000 2.373 133 E HA 0.299 4.604 4.350 -0.074 0.000 0.263 133 E C -1.537 175.226 176.600 0.273 0.000 1.073 133 E CA -0.120 56.501 56.400 0.369 0.000 0.894 133 E CB 1.270 31.210 29.700 0.400 0.000 1.008 133 E HN 0.491 nan 8.360 nan 0.000 0.420 134 Y N -1.361 119.007 120.300 0.113 0.000 2.482 134 Y HA 0.674 5.181 4.550 -0.072 0.000 0.334 134 Y C -0.300 175.559 175.900 -0.068 0.000 1.091 134 Y CA -0.866 57.081 58.100 -0.256 0.000 1.027 134 Y CB 1.240 39.555 38.460 -0.243 0.000 1.306 134 Y HN 0.547 nan 8.280 nan 0.000 0.446 135 G N 0.593 109.331 108.800 -0.102 0.000 2.753 135 G HA2 0.873 4.788 3.960 -0.074 0.000 0.303 135 G HA3 0.873 4.788 3.960 -0.074 0.000 0.303 135 G C -1.807 173.154 174.900 0.102 0.000 1.242 135 G CA -0.505 44.646 45.100 0.085 0.000 0.810 135 G HN 1.406 nan 8.290 nan 0.000 0.515 136 A N -1.543 121.380 122.820 0.171 0.000 2.602 136 A HA 0.727 5.003 4.320 -0.074 0.000 0.290 136 A C -0.922 176.767 177.584 0.175 0.000 1.114 136 A CA -0.432 51.704 52.037 0.164 0.000 0.683 136 A CB 1.036 20.124 19.000 0.146 0.000 1.281 136 A HN 1.453 nan 8.150 nan 0.000 0.416 137 V N 1.713 121.718 119.914 0.151 0.000 2.585 137 V HA 0.132 4.208 4.120 -0.074 0.000 0.296 137 V C 1.164 177.331 176.094 0.123 0.000 1.035 137 V CA 0.172 62.547 62.300 0.126 0.000 1.084 137 V CB 0.461 32.348 31.823 0.106 0.000 0.953 137 V HN 0.841 nan 8.190 nan 0.000 0.483 138 R N 4.729 125.295 120.500 0.109 0.000 2.480 138 R HA 0.001 4.296 4.340 -0.074 0.000 0.303 138 R C 0.332 176.692 176.300 0.099 0.000 0.985 138 R CA 0.461 56.628 56.100 0.111 0.000 1.051 138 R CB -0.211 30.139 30.300 0.083 0.000 0.935 138 R HN 0.922 nan 8.270 nan 0.000 0.410 139 D N 1.059 121.524 120.400 0.109 0.000 3.090 139 D HA -0.137 4.458 4.640 -0.074 0.000 0.215 139 D C 0.108 176.448 176.300 0.067 0.000 1.140 139 D CA 1.481 55.530 54.000 0.082 0.000 0.937 139 D CB -1.299 39.542 40.800 0.068 0.000 1.108 139 D HN 0.741 nan 8.370 nan 0.000 0.420 140 G N -0.686 108.160 108.800 0.077 0.000 2.511 140 G HA2 0.430 4.345 3.960 -0.074 0.000 0.316 140 G HA3 0.430 4.345 3.960 -0.074 0.000 0.316 140 G C 1.140 176.075 174.900 0.059 0.000 1.210 140 G CA 0.308 45.446 45.100 0.063 0.000 0.969 140 G HN 0.006 nan 8.290 nan 0.000 0.492 141 S N -0.445 115.278 115.700 0.037 0.000 2.380 141 S HA -0.190 4.235 4.470 -0.074 0.000 0.229 141 S C 2.485 177.129 174.600 0.074 0.000 1.043 141 S CA 2.119 60.339 58.200 0.032 0.000 1.038 141 S CB -0.350 62.847 63.200 -0.004 0.000 0.872 141 S HN 0.642 nan 8.310 nan 0.000 0.456 142 T N 1.938 116.552 114.554 0.098 0.000 2.857 142 T HA 0.070 4.375 4.350 -0.074 0.000 0.266 142 T C 1.746 176.635 174.700 0.316 0.000 1.048 142 T CA 0.985 63.193 62.100 0.180 0.000 1.139 142 T CB -0.244 68.721 68.868 0.161 0.000 0.874 142 T HN 0.323 nan 8.240 nan 0.000 0.455 143 M N 1.035 120.762 119.600 0.212 0.000 2.086 143 M HA -0.150 4.286 4.480 -0.074 0.000 0.261 143 M C 2.189 178.486 176.300 -0.004 0.000 1.067 143 M CA 1.590 56.999 55.300 0.181 0.000 1.116 143 M CB -0.549 32.152 32.600 0.169 0.000 1.348 143 M HN 0.194 nan 8.290 nan 0.000 0.407 144 T N 0.703 115.254 114.554 -0.005 0.000 2.720 144 T HA -0.199 4.106 4.350 -0.074 0.000 0.268 144 T C 1.337 175.965 174.700 -0.120 0.000 1.037 144 T CA 1.769 63.811 62.100 -0.098 0.000 1.144 144 T CB -0.669 68.181 68.868 -0.031 0.000 0.864 144 T HN 0.531 nan 8.240 nan 0.000 0.444 145 F N 1.256 121.121 119.950 -0.142 0.000 2.095 145 F HA -0.120 4.374 4.527 -0.056 0.000 0.298 145 F C 1.767 177.389 175.800 -0.296 0.000 1.104 145 F CA 1.275 59.145 58.000 -0.218 0.000 1.232 145 F CB -0.586 38.256 39.000 -0.263 0.000 0.987 145 F HN 0.095 nan 8.300 nan 0.000 0.475 146 F N 0.858 120.690 119.950 -0.197 0.000 2.134 146 F HA -0.158 4.325 4.527 -0.074 0.000 0.299 146 F C 2.574 177.953 175.800 -0.702 0.000 1.097 146 F CA 1.759 59.579 58.000 -0.300 0.000 1.264 146 F CB -0.705 38.337 39.000 0.070 0.000 1.001 146 F HN -0.099 nan 8.300 nan 0.000 0.479 147 K N 1.165 120.976 120.400 -0.981 0.000 2.097 147 K HA -0.170 4.105 4.320 -0.074 0.000 0.206 147 K C 1.626 177.849 176.600 -0.628 0.000 1.049 147 K CA 1.479 56.920 56.287 -1.410 0.000 0.933 147 K CB -0.192 31.576 32.500 -1.220 0.000 0.717 147 K HN 0.261 nan 8.250 nan 0.000 0.442 148 K N 0.667 120.784 120.400 -0.472 0.000 2.400 148 K HA 0.036 4.312 4.320 -0.074 0.000 0.194 148 K C 0.857 177.252 176.600 -0.342 0.000 1.033 148 K CA -0.181 55.910 56.287 -0.327 0.000 1.021 148 K CB 0.270 32.615 32.500 -0.258 0.000 0.808 148 K HN -0.038 nan 8.250 nan 0.000 0.505 149 S N 1.112 116.527 115.700 -0.476 0.000 2.568 149 S HA 0.031 4.457 4.470 -0.074 0.000 0.282 149 S C 0.624 175.109 174.600 -0.191 0.000 1.338 149 S CA 0.199 58.136 58.200 -0.440 0.000 1.045 149 S CB 0.612 63.480 63.200 -0.553 0.000 0.873 149 S HN 0.156 nan 8.310 nan 0.000 0.516 150 K N 2.844 123.156 120.400 -0.146 0.000 2.402 150 K HA 0.344 4.619 4.320 -0.074 0.000 0.204 150 K C -0.385 176.174 176.600 -0.068 0.000 1.056 150 K CA -0.064 56.175 56.287 -0.079 0.000 1.069 150 K CB 0.348 32.804 32.500 -0.074 0.000 0.888 150 K HN 0.592 nan 8.250 nan 0.000 0.546 151 I N 2.222 122.740 120.570 -0.087 0.000 2.436 151 I HA -0.100 4.026 4.170 -0.074 0.000 0.289 151 I C 1.705 177.746 176.117 -0.126 0.000 1.083 151 I CA -0.105 61.110 61.300 -0.142 0.000 1.372 151 I CB 1.348 39.191 38.000 -0.263 0.000 1.408 151 I HN 0.201 nan 8.210 nan 0.000 0.516 152 S N 3.465 119.106 115.700 -0.098 0.000 2.372 152 S HA -0.316 4.110 4.470 -0.074 0.000 0.227 152 S C 2.029 176.614 174.600 -0.025 0.000 1.044 152 S CA 2.263 60.438 58.200 -0.042 0.000 1.050 152 S CB -0.591 62.586 63.200 -0.039 0.000 0.901 152 S HN 0.801 nan 8.310 nan 0.000 0.447 153 T N -0.150 114.331 114.554 -0.121 0.000 2.881 153 T HA -0.054 4.252 4.350 -0.074 0.000 0.270 153 T C 1.408 176.190 174.700 0.135 0.000 1.068 153 T CA 1.288 63.347 62.100 -0.069 0.000 1.131 153 T CB -0.610 68.152 68.868 -0.175 0.000 0.871 153 T HN 0.741 nan 8.240 nan 0.000 0.479 154 Y N 0.368 120.766 120.300 0.163 0.000 2.517 154 Y HA 0.261 4.764 4.550 -0.078 0.000 0.281 154 Y C 2.575 178.679 175.900 0.340 0.000 1.125 154 Y CA 0.022 58.301 58.100 0.298 0.000 1.283 154 Y CB 0.152 38.648 38.460 0.060 0.000 1.042 154 Y HN 0.321 nan 8.280 nan 0.000 0.547 155 E N 0.967 121.355 120.200 0.315 0.000 2.107 155 E HA -0.176 4.130 4.350 -0.074 0.000 0.191 155 E C 1.941 178.731 176.600 0.316 0.000 0.982 155 E CA 0.716 57.290 56.400 0.291 0.000 0.809 155 E CB 0.048 29.843 29.700 0.158 0.000 0.756 155 E HN 0.334 nan 8.360 nan 0.000 0.459 156 K N 0.762 121.317 120.400 0.259 0.000 2.057 156 K HA -0.082 4.193 4.320 -0.074 0.000 0.206 156 K C 2.102 178.887 176.600 0.309 0.000 1.050 156 K CA 1.001 57.424 56.287 0.226 0.000 0.935 156 K CB 0.064 32.657 32.500 0.155 0.000 0.715 156 K HN 0.038 nan 8.250 nan 0.000 0.439 157 M N -0.343 119.504 119.600 0.412 0.000 2.213 157 M HA -0.182 4.253 4.480 -0.074 0.000 0.263 157 M C 1.997 178.563 176.300 0.444 0.000 1.062 157 M CA 1.375 56.967 55.300 0.487 0.000 1.105 157 M CB -0.325 32.606 32.600 0.553 0.000 1.385 157 M HN 0.434 nan 8.290 nan 0.000 0.417 158 W N 1.032 122.505 121.300 0.287 0.000 2.408 158 W HA -0.133 4.483 4.660 -0.073 0.000 0.311 158 W C 2.233 178.830 176.519 0.130 0.000 1.190 158 W CA 1.324 58.787 57.345 0.197 0.000 1.321 158 W CB -0.157 29.446 29.460 0.238 0.000 1.143 158 W HN 0.181 nan 8.180 nan 0.000 0.501 159 A N 0.430 123.235 122.820 -0.024 0.000 1.978 159 A HA -0.280 3.995 4.320 -0.074 0.000 0.220 159 A C 1.810 179.285 177.584 -0.182 0.000 1.170 159 A CA 1.747 53.664 52.037 -0.200 0.000 0.636 159 A CB -1.509 17.488 19.000 -0.004 0.000 0.810 159 A HN 0.519 nan 8.150 nan 0.000 0.448 160 F N -0.097 119.748 119.950 -0.174 0.000 2.186 160 F HA -0.082 4.401 4.527 -0.074 0.000 0.299 160 F C 2.193 177.803 175.800 -0.318 0.000 1.090 160 F CA 1.800 59.673 58.000 -0.211 0.000 1.307 160 F CB -0.172 38.724 39.000 -0.173 0.000 1.019 160 F HN 0.153 nan 8.300 nan 0.000 0.489 161 M N -0.219 119.238 119.600 -0.239 0.000 2.098 161 M HA -0.145 4.291 4.480 -0.074 0.000 0.262 161 M C 2.406 178.410 176.300 -0.494 0.000 1.072 161 M CA 1.809 56.914 55.300 -0.326 0.000 1.133 161 M CB -0.602 31.933 32.600 -0.108 0.000 1.344 161 M HN 0.259 nan 8.290 nan 0.000 0.414 162 S N -0.137 115.083 115.700 -0.800 0.000 2.474 162 S HA -0.077 4.348 4.470 -0.074 0.000 0.235 162 S C 1.872 176.194 174.600 -0.463 0.000 0.997 162 S CA 1.167 58.893 58.200 -0.790 0.000 0.949 162 S CB -0.657 61.779 63.200 -1.273 0.000 0.766 162 S HN 0.545 nan 8.310 nan 0.000 0.517 163 S N 1.774 117.216 115.700 -0.431 0.000 2.387 163 S HA 0.174 4.600 4.470 -0.074 0.000 0.221 163 S C 1.652 176.062 174.600 -0.317 0.000 1.041 163 S CA 0.127 58.136 58.200 -0.318 0.000 0.959 163 S CB -0.510 62.520 63.200 -0.283 0.000 0.843 163 S HN 0.382 nan 8.310 nan 0.000 0.488 164 R N 2.018 122.257 120.500 -0.434 0.000 2.541 164 R HA 0.265 4.560 4.340 -0.074 0.000 0.245 164 R C 1.985 178.114 176.300 -0.285 0.000 1.154 164 R CA -0.044 55.817 56.100 -0.398 0.000 1.179 164 R CB -0.972 28.951 30.300 -0.629 0.000 1.189 164 R HN 0.525 nan 8.270 nan 0.000 0.526 165 Q N 0.792 120.440 119.800 -0.254 0.000 1.991 165 Q HA -0.333 3.962 4.340 -0.074 0.000 0.213 165 Q C 1.095 177.026 176.000 -0.116 0.000 1.022 165 Q CA 2.417 58.111 55.803 -0.181 0.000 0.877 165 Q CB -0.079 28.564 28.738 -0.158 0.000 0.970 165 Q HN 0.575 nan 8.270 nan 0.000 0.414 166 Q N -0.426 119.312 119.800 -0.103 0.000 2.248 166 Q HA -0.153 4.142 4.340 -0.074 0.000 0.208 166 Q C 2.040 177.995 176.000 -0.075 0.000 0.984 166 Q CA 1.934 57.693 55.803 -0.074 0.000 0.875 166 Q CB -0.039 28.658 28.738 -0.069 0.000 0.910 166 Q HN 0.562 nan 8.270 nan 0.000 0.433 167 S N -1.321 114.322 115.700 -0.096 0.000 2.545 167 S HA 0.244 4.669 4.470 -0.074 0.000 0.232 167 S C 1.971 176.526 174.600 -0.075 0.000 1.070 167 S CA 0.162 58.307 58.200 -0.090 0.000 0.923 167 S CB 0.171 63.316 63.200 -0.092 0.000 0.806 167 S HN 0.287 nan 8.310 nan 0.000 0.506 168 A N 1.565 124.350 122.820 -0.059 0.000 1.975 168 A HA 0.450 4.726 4.320 -0.074 0.000 0.215 168 A C 1.023 178.683 177.584 0.128 0.000 1.170 168 A CA 0.269 52.348 52.037 0.070 0.000 0.656 168 A CB -0.503 18.471 19.000 -0.043 0.000 0.821 168 A HN 0.523 nan 8.150 nan 0.000 0.449 169 L N 2.287 123.535 121.223 0.042 0.000 2.295 169 L HA 0.284 4.580 4.340 -0.074 0.000 0.288 169 L C 0.320 177.222 176.870 0.052 0.000 1.079 169 L CA -0.822 54.065 54.840 0.079 0.000 0.830 169 L CB 0.713 42.814 42.059 0.070 0.000 1.200 169 L HN 0.286 nan 8.230 nan 0.000 0.438 170 V N 1.201 121.160 119.914 0.075 0.000 3.385 170 V HA 0.200 4.275 4.120 -0.074 0.000 0.301 170 V C 1.110 177.232 176.094 0.047 0.000 1.082 170 V CA -0.383 61.935 62.300 0.031 0.000 1.085 170 V CB 1.154 32.995 31.823 0.030 0.000 1.152 170 V HN 0.796 nan 8.190 nan 0.000 0.465 171 K N 0.720 121.139 120.400 0.032 0.000 2.262 171 K HA 0.140 4.415 4.320 -0.074 0.000 0.200 171 K C 0.269 176.900 176.600 0.052 0.000 1.049 171 K CA 0.971 57.281 56.287 0.038 0.000 0.979 171 K CB 0.087 32.601 32.500 0.024 0.000 0.773 171 K HN 1.084 nan 8.250 nan 0.000 0.474 172 N N -3.414 115.320 118.700 0.057 0.000 3.227 172 N HA 0.082 4.777 4.740 -0.074 0.000 0.241 172 N C -0.180 175.377 175.510 0.078 0.000 1.480 172 N CA -0.621 52.469 53.050 0.067 0.000 0.886 172 N CB 0.888 39.410 38.487 0.059 0.000 1.406 172 N HN -0.314 nan 8.380 nan 0.000 0.514 173 S N -0.584 115.168 115.700 0.086 0.000 2.370 173 S HA -0.159 4.266 4.470 -0.074 0.000 0.226 173 S C 0.688 175.344 174.600 0.093 0.000 1.033 173 S CA 1.530 59.789 58.200 0.099 0.000 1.011 173 S CB -0.621 62.639 63.200 0.101 0.000 0.852 173 S HN 0.607 nan 8.310 nan 0.000 0.457 174 D N 1.019 121.464 120.400 0.076 0.000 2.103 174 D HA -0.169 4.427 4.640 -0.074 0.000 0.190 174 D C 1.966 178.299 176.300 0.055 0.000 0.997 174 D CA 1.330 55.369 54.000 0.065 0.000 0.833 174 D CB -0.625 40.208 40.800 0.054 0.000 0.961 174 D HN 0.548 nan 8.370 nan 0.000 0.447 175 E N 0.321 120.547 120.200 0.043 0.000 2.070 175 E HA -0.178 4.127 4.350 -0.074 0.000 0.197 175 E C 2.188 178.799 176.600 0.019 0.000 1.004 175 E CA 1.663 58.075 56.400 0.019 0.000 0.805 175 E CB -0.415 29.289 29.700 0.007 0.000 0.744 175 E HN 0.276 nan 8.360 nan 0.000 0.451 176 G N 0.927 109.767 108.800 0.067 0.000 2.418 176 G HA2 -0.238 3.678 3.960 -0.074 0.000 0.217 176 G HA3 -0.238 3.678 3.960 -0.074 0.000 0.217 176 G C 1.589 176.595 174.900 0.177 0.000 1.158 176 G CA 1.024 46.211 45.100 0.144 0.000 0.771 176 G HN 0.299 nan 8.290 nan 0.000 0.545 177 I N 0.019 120.668 120.570 0.132 0.000 2.315 177 I HA -0.156 3.970 4.170 -0.074 0.000 0.248 177 I C 2.786 178.955 176.117 0.088 0.000 1.117 177 I CA 1.228 62.600 61.300 0.120 0.000 1.404 177 I CB -0.191 37.869 38.000 0.099 0.000 1.071 177 I HN 0.185 nan 8.210 nan 0.000 0.419 178 Q N 1.115 120.949 119.800 0.056 0.000 2.084 178 Q HA -0.165 4.131 4.340 -0.074 0.000 0.202 178 Q C 2.326 178.337 176.000 0.019 0.000 0.978 178 Q CA 1.582 57.402 55.803 0.028 0.000 0.844 178 Q CB -0.061 28.683 28.738 0.010 0.000 0.898 178 Q HN 0.198 nan 8.270 nan 0.000 0.426 179 R N -0.531 119.965 120.500 -0.006 0.000 2.120 179 R HA -0.074 4.221 4.340 -0.074 0.000 0.234 179 R C 2.145 178.506 176.300 0.101 0.000 1.123 179 R CA 1.250 57.310 56.100 -0.066 0.000 0.975 179 R CB -0.644 29.427 30.300 -0.382 0.000 0.866 179 R HN 0.257 nan 8.270 nan 0.000 0.446 180 V N 1.131 121.167 119.914 0.205 0.000 2.323 180 V HA -0.170 3.905 4.120 -0.074 0.000 0.244 180 V C 2.433 178.572 176.094 0.074 0.000 1.041 180 V CA 1.332 63.763 62.300 0.218 0.000 1.025 180 V CB -0.407 31.538 31.823 0.204 0.000 0.656 180 V HN 0.181 nan 8.190 nan 0.000 0.451 181 L N 0.607 121.860 121.223 0.049 0.000 2.141 181 L HA -0.109 4.187 4.340 -0.074 0.000 0.209 181 L C 2.470 179.343 176.870 0.006 0.000 1.094 181 L CA 1.954 56.801 54.840 0.012 0.000 0.763 181 L CB -0.612 41.456 42.059 0.015 0.000 0.908 181 L HN 0.590 nan 8.230 nan 0.000 0.437 182 T N -5.661 108.903 114.554 0.017 0.000 3.022 182 T HA 0.112 4.418 4.350 -0.074 0.000 0.250 182 T C 0.722 175.432 174.700 0.016 0.000 1.060 182 T CA 0.379 62.485 62.100 0.009 0.000 1.013 182 T CB 0.004 68.872 68.868 0.001 0.000 0.982 182 T HN 0.347 nan 8.240 nan 0.000 0.508 183 T N -1.320 113.257 114.554 0.038 0.000 2.696 183 T HA 0.475 4.780 4.350 -0.074 0.000 0.291 183 T C -1.768 172.995 174.700 0.106 0.000 1.095 183 T CA -0.707 61.430 62.100 0.062 0.000 1.026 183 T CB 1.565 70.468 68.868 0.059 0.000 1.390 183 T HN -0.125 nan 8.240 nan 0.000 0.513 184 D N 0.758 121.245 120.400 0.146 0.000 2.468 184 D HA 0.391 4.986 4.640 -0.074 0.000 0.218 184 D C -1.471 175.042 176.300 0.356 0.000 1.155 184 D CA -0.023 54.103 54.000 0.210 0.000 0.924 184 D CB -0.642 40.268 40.800 0.183 0.000 1.029 184 D HN 0.544 nan 8.370 nan 0.000 0.515 185 Y N 1.496 121.944 120.300 0.247 0.000 2.552 185 Y HA 0.566 5.073 4.550 -0.072 0.000 0.337 185 Y C -1.793 174.338 175.900 0.386 0.000 1.094 185 Y CA -1.023 57.238 58.100 0.270 0.000 1.028 185 Y CB 1.606 40.161 38.460 0.159 0.000 1.321 185 Y HN 0.267 nan 8.280 nan 0.000 0.456 186 A N 5.123 127.761 122.820 -0.303 0.000 2.343 186 A HA 0.672 4.948 4.320 -0.074 0.000 0.316 186 A C -2.290 174.996 177.584 -0.496 0.000 1.104 186 A CA -0.645 51.303 52.037 -0.150 0.000 0.768 186 A CB 1.187 20.103 19.000 -0.140 0.000 1.213 186 A HN 0.731 nan 8.150 nan 0.000 0.456 187 L N 3.533 124.669 121.223 -0.145 0.000 2.282 187 L HA 0.501 4.797 4.340 -0.074 0.000 0.288 187 L C -0.965 175.918 176.870 0.021 0.000 1.033 187 L CA -0.475 54.350 54.840 -0.024 0.000 0.807 187 L CB 0.983 43.154 42.059 0.186 0.000 1.209 187 L HN 0.541 nan 8.230 nan 0.000 0.423 188 L N 6.823 128.062 121.223 0.027 0.000 2.265 188 L HA 0.501 4.797 4.340 -0.074 0.000 0.288 188 L C -0.047 176.879 176.870 0.094 0.000 1.058 188 L CA 0.319 55.195 54.840 0.061 0.000 0.809 188 L CB 0.688 42.786 42.059 0.065 0.000 1.179 188 L HN 0.869 nan 8.230 nan 0.000 0.429 189 M N 1.648 121.294 119.600 0.077 0.000 2.949 189 M HA 0.314 4.750 4.480 -0.074 0.000 0.270 189 M C -0.953 175.372 176.300 0.042 0.000 1.221 189 M CA -0.680 54.665 55.300 0.075 0.000 0.818 189 M CB 2.310 34.969 32.600 0.099 0.000 1.635 189 M HN 0.501 nan 8.290 nan 0.000 0.492 190 E N 0.970 121.194 120.200 0.039 0.000 2.465 190 E HA 0.010 4.316 4.350 -0.074 0.000 0.260 190 E C 0.840 177.467 176.600 0.046 0.000 0.980 190 E CA 0.539 56.948 56.400 0.014 0.000 0.927 190 E CB 0.639 30.362 29.700 0.038 0.000 0.934 190 E HN 0.725 nan 8.360 nan 0.000 0.459 191 S N 2.219 117.917 115.700 -0.003 0.000 2.387 191 S HA -0.278 4.148 4.470 -0.074 0.000 0.230 191 S C 1.991 176.647 174.600 0.093 0.000 1.035 191 S CA 1.939 60.150 58.200 0.019 0.000 1.014 191 S CB -0.848 62.327 63.200 -0.042 0.000 0.836 191 S HN 0.730 nan 8.310 nan 0.000 0.466 192 T N 0.349 114.969 114.554 0.110 0.000 2.684 192 T HA -0.115 4.191 4.350 -0.074 0.000 0.267 192 T C 2.021 177.023 174.700 0.503 0.000 1.036 192 T CA 1.740 64.010 62.100 0.282 0.000 1.148 192 T CB -1.166 67.914 68.868 0.353 0.000 0.863 192 T HN 0.419 nan 8.240 nan 0.000 0.436 193 S N 1.436 117.343 115.700 0.344 0.000 2.368 193 S HA 0.072 4.498 4.470 -0.074 0.000 0.225 193 S C 2.028 176.803 174.600 0.292 0.000 1.030 193 S CA 1.162 59.539 58.200 0.295 0.000 0.999 193 S CB -0.539 62.781 63.200 0.201 0.000 0.844 193 S HN 0.483 nan 8.310 nan 0.000 0.459 194 I N 1.549 122.255 120.570 0.227 0.000 2.179 194 I HA -0.217 3.909 4.170 -0.074 0.000 0.242 194 I C 2.485 178.732 176.117 0.217 0.000 1.088 194 I CA 1.319 62.730 61.300 0.185 0.000 1.357 194 I CB -0.412 37.664 38.000 0.127 0.000 1.051 194 I HN 0.332 nan 8.210 nan 0.000 0.409 195 E N -0.126 120.240 120.200 0.276 0.000 2.118 195 E HA -0.284 4.021 4.350 -0.074 0.000 0.195 195 E C 2.078 178.918 176.600 0.401 0.000 0.992 195 E CA 1.479 58.065 56.400 0.311 0.000 0.804 195 E CB -0.241 29.638 29.700 0.299 0.000 0.741 195 E HN 0.482 nan 8.360 nan 0.000 0.458 196 Y N 0.905 121.401 120.300 0.326 0.000 2.181 196 Y HA -0.234 4.268 4.550 -0.079 0.000 0.288 196 Y C 2.083 177.991 175.900 0.013 0.000 1.146 196 Y CA 1.159 59.266 58.100 0.011 0.000 1.164 196 Y CB -0.053 38.260 38.460 -0.246 0.000 0.982 196 Y HN -0.163 nan 8.280 nan 0.000 0.515 197 V N -0.438 119.558 119.914 0.136 0.000 2.407 197 V HA -0.260 3.816 4.120 -0.074 0.000 0.245 197 V C 2.513 178.612 176.094 0.009 0.000 1.041 197 V CA 2.194 64.523 62.300 0.049 0.000 1.040 197 V CB -1.324 30.567 31.823 0.114 0.000 0.671 197 V HN 0.637 nan 8.190 nan 0.000 0.455 198 T N -2.240 112.347 114.554 0.055 0.000 2.833 198 T HA -0.259 4.046 4.350 -0.074 0.000 0.269 198 T C 1.820 176.526 174.700 0.011 0.000 1.054 198 T CA 1.182 63.307 62.100 0.041 0.000 1.135 198 T CB -0.352 68.556 68.868 0.066 0.000 0.869 198 T HN 0.355 nan 8.240 nan 0.000 0.466 199 Q N 0.932 120.732 119.800 -0.001 0.000 2.291 199 Q HA 0.048 4.343 4.340 -0.074 0.000 0.206 199 Q C 2.145 178.097 176.000 -0.080 0.000 0.976 199 Q CA 1.159 56.944 55.803 -0.030 0.000 0.875 199 Q CB -0.129 28.593 28.738 -0.027 0.000 0.927 199 Q HN 0.639 nan 8.270 nan 0.000 0.450 200 R N -0.663 119.767 120.500 -0.117 0.000 2.365 200 R HA 0.151 4.447 4.340 -0.074 0.000 0.223 200 R C 0.202 176.466 176.300 -0.061 0.000 0.899 200 R CA -0.078 55.951 56.100 -0.118 0.000 1.059 200 R CB 0.682 30.863 30.300 -0.198 0.000 1.086 200 R HN -0.065 nan 8.270 nan 0.000 0.522 201 N N 0.087 118.764 118.700 -0.037 0.000 2.617 201 N HA 0.097 4.792 4.740 -0.074 0.000 0.263 201 N C -0.212 175.294 175.510 -0.007 0.000 1.074 201 N CA -0.283 52.757 53.050 -0.016 0.000 0.841 201 N CB 1.232 39.717 38.487 -0.002 0.000 1.221 201 N HN 0.028 nan 8.380 nan 0.000 0.529 202 C N 1.080 120.375 119.300 -0.009 0.000 2.491 202 C HA 0.075 4.491 4.460 -0.074 0.000 0.277 202 C C 1.895 176.883 174.990 -0.004 0.000 1.455 202 C CA 0.002 59.017 59.018 -0.004 0.000 1.758 202 C CB -0.930 26.806 27.740 -0.006 0.000 1.745 202 C HN 0.611 nan 8.230 nan 0.000 0.558 203 N N 0.330 119.025 118.700 -0.008 0.000 2.422 203 N HA 0.110 4.805 4.740 -0.074 0.000 0.181 203 N C -0.050 175.447 175.510 -0.021 0.000 1.080 203 N CA 0.608 53.648 53.050 -0.016 0.000 0.893 203 N CB 0.253 38.728 38.487 -0.019 0.000 0.973 203 N HN 0.330 nan 8.380 nan 0.000 0.456 204 L N -0.362 120.858 121.223 -0.005 0.000 2.330 204 L HA 0.492 4.787 4.340 -0.074 0.000 0.271 204 L C 0.355 177.242 176.870 0.028 0.000 1.013 204 L CA -0.238 54.607 54.840 0.007 0.000 0.816 204 L CB 1.948 44.022 42.059 0.025 0.000 1.287 204 L HN -0.245 nan 8.230 nan 0.000 0.435 205 T N 0.793 115.376 114.554 0.048 0.000 2.843 205 T HA 0.355 4.660 4.350 -0.074 0.000 0.302 205 T C -1.314 173.436 174.700 0.084 0.000 1.232 205 T CA -0.519 61.618 62.100 0.062 0.000 1.009 205 T CB 1.523 70.425 68.868 0.055 0.000 1.254 205 T HN 0.609 nan 8.240 nan 0.000 0.504 206 Q N 2.633 122.475 119.800 0.071 0.000 2.261 206 Q HA 0.487 4.782 4.340 -0.074 0.000 0.252 206 Q C -0.899 175.134 176.000 0.056 0.000 0.915 206 Q CA -0.604 55.238 55.803 0.065 0.000 0.915 206 Q CB 0.511 29.280 28.738 0.052 0.000 1.204 206 Q HN 0.463 nan 8.270 nan 0.000 0.421 207 I N 4.203 124.801 120.570 0.046 0.000 2.354 207 I HA 0.453 4.578 4.170 -0.074 0.000 0.292 207 I C 0.931 177.044 176.117 -0.006 0.000 0.989 207 I CA 0.685 61.996 61.300 0.019 0.000 1.188 207 I CB 0.180 38.174 38.000 -0.010 0.000 1.342 207 I HN 0.995 nan 8.210 nan 0.000 0.457 208 G N 5.132 113.927 108.800 -0.007 0.000 2.645 208 G HA2 -0.073 3.842 3.960 -0.074 0.000 0.239 208 G HA3 -0.073 3.842 3.960 -0.074 0.000 0.239 208 G C 0.130 175.024 174.900 -0.010 0.000 1.331 208 G CA -0.230 44.862 45.100 -0.012 0.000 0.890 208 G HN 0.973 nan 8.290 nan 0.000 0.572 209 G N -1.518 107.275 108.800 -0.013 0.000 2.782 209 G HA2 0.659 4.575 3.960 -0.074 0.000 0.201 209 G HA3 0.659 4.575 3.960 -0.074 0.000 0.201 209 G C -0.010 174.868 174.900 -0.036 0.000 1.374 209 G CA -0.667 44.420 45.100 -0.021 0.000 1.039 209 G HN 0.954 nan 8.290 nan 0.000 0.576 210 L N 0.529 121.721 121.223 -0.052 0.000 2.312 210 L HA 0.357 4.652 4.340 -0.074 0.000 0.281 210 L C 1.010 177.818 176.870 -0.103 0.000 1.070 210 L CA -0.370 54.416 54.840 -0.090 0.000 0.805 210 L CB 1.846 43.842 42.059 -0.104 0.000 1.174 210 L HN 0.418 nan 8.230 nan 0.000 0.434 211 I N 0.872 121.331 120.570 -0.186 0.000 2.703 211 I HA -0.068 4.058 4.170 -0.074 0.000 0.259 211 I C 0.584 176.495 176.117 -0.343 0.000 1.151 211 I CA 0.717 61.864 61.300 -0.256 0.000 1.470 211 I CB 0.175 37.907 38.000 -0.446 0.000 1.112 211 I HN 0.766 nan 8.210 nan 0.000 0.437 212 D N -1.327 118.814 120.400 -0.431 0.000 2.781 212 D HA 0.358 4.953 4.640 -0.074 0.000 0.295 212 D C -0.734 175.422 176.300 -0.240 0.000 1.143 212 D CA -0.578 53.203 54.000 -0.363 0.000 1.076 212 D CB 1.726 42.143 40.800 -0.638 0.000 1.444 212 D HN -0.195 nan 8.370 nan 0.000 0.567 213 S N -1.280 114.308 115.700 -0.186 0.000 2.546 213 S HA 0.639 5.065 4.470 -0.074 0.000 0.272 213 S C -1.492 173.008 174.600 -0.167 0.000 1.140 213 S CA -0.758 57.342 58.200 -0.166 0.000 0.920 213 S CB 0.609 63.736 63.200 -0.121 0.000 1.083 213 S HN 0.751 nan 8.310 nan 0.000 0.476 214 K N 1.831 122.108 120.400 -0.205 0.000 2.615 214 K HA 0.710 4.986 4.320 -0.074 0.000 0.291 214 K C -0.710 175.715 176.600 -0.293 0.000 1.017 214 K CA -1.148 55.010 56.287 -0.216 0.000 0.882 214 K CB 0.959 33.338 32.500 -0.200 0.000 1.522 214 K HN 0.702 nan 8.250 nan 0.000 0.412 215 G N 0.394 109.012 108.800 -0.303 0.000 2.574 215 G HA2 0.528 4.444 3.960 -0.074 0.000 0.299 215 G HA3 0.528 4.444 3.960 -0.074 0.000 0.299 215 G C -1.743 172.947 174.900 -0.349 0.000 1.298 215 G CA -0.867 44.004 45.100 -0.381 0.000 0.952 215 G HN 0.435 nan 8.290 nan 0.000 0.477 216 Y N 0.039 120.054 120.300 -0.475 0.000 2.313 216 Y HA 0.535 5.059 4.550 -0.044 0.000 0.332 216 Y C 1.039 176.505 175.900 -0.725 0.000 1.071 216 Y CA -0.552 57.197 58.100 -0.586 0.000 1.169 216 Y CB 2.062 40.052 38.460 -0.783 0.000 1.192 216 Y HN 0.674 nan 8.280 nan 0.000 0.487 217 G N 1.490 110.239 108.800 -0.085 0.000 2.605 217 G HA2 0.510 4.426 3.960 -0.074 0.000 0.296 217 G HA3 0.510 4.426 3.960 -0.074 0.000 0.296 217 G C -1.615 173.607 174.900 0.535 0.000 1.304 217 G CA -0.754 44.467 45.100 0.201 0.000 0.941 217 G HN 0.407 nan 8.290 nan 0.000 0.475 218 V N 0.650 120.863 119.914 0.498 0.000 2.488 218 V HA 0.529 4.605 4.120 -0.074 0.000 0.277 218 V C 1.186 177.368 176.094 0.148 0.000 1.046 218 V CA 0.118 62.604 62.300 0.309 0.000 0.986 218 V CB 0.973 32.910 31.823 0.190 0.000 0.989 218 V HN 0.905 nan 8.190 nan 0.000 0.475 219 G N 3.487 112.264 108.800 -0.038 0.000 2.420 219 G HA2 0.635 4.550 3.960 -0.074 0.000 0.284 219 G HA3 0.635 4.550 3.960 -0.074 0.000 0.284 219 G C -0.092 174.643 174.900 -0.275 0.000 1.177 219 G CA 0.102 44.965 45.100 -0.395 0.000 0.841 219 G HN 0.866 nan 8.290 nan 0.000 0.527 220 T N -0.493 113.876 114.554 -0.309 0.000 2.864 220 T HA 0.721 5.027 4.350 -0.074 0.000 0.299 220 T C -3.149 171.420 174.700 -0.218 0.000 1.166 220 T CA -1.819 60.156 62.100 -0.208 0.000 1.007 220 T CB 2.338 71.135 68.868 -0.119 0.000 1.219 220 T HN 0.267 nan 8.240 nan 0.000 0.506 221 P HA 0.286 nan 4.420 nan 0.000 0.270 221 P C -0.015 177.217 177.300 -0.113 0.000 1.223 221 P CA -0.544 62.477 63.100 -0.132 0.000 0.785 221 P CB 0.207 31.816 31.700 -0.153 0.000 0.923 222 I N 1.296 121.817 120.570 -0.082 0.000 2.752 222 I HA 0.005 4.130 4.170 -0.074 0.000 0.289 222 I C 1.651 177.739 176.117 -0.047 0.000 1.197 222 I CA 1.445 62.707 61.300 -0.064 0.000 1.432 222 I CB -0.738 37.232 38.000 -0.049 0.000 1.359 222 I HN 0.756 nan 8.210 nan 0.000 0.571 223 G N 3.986 112.759 108.800 -0.045 0.000 2.195 223 G HA2 -0.284 3.631 3.960 -0.074 0.000 0.246 223 G HA3 -0.284 3.631 3.960 -0.074 0.000 0.246 223 G C 0.503 175.370 174.900 -0.054 0.000 0.984 223 G CA 0.242 45.317 45.100 -0.042 0.000 0.633 223 G HN 0.714 nan 8.290 nan 0.000 0.525 224 S N 1.844 117.508 115.700 -0.059 0.000 2.546 224 S HA 0.378 4.803 4.470 -0.074 0.000 0.290 224 S C 0.105 174.672 174.600 -0.056 0.000 1.290 224 S CA 0.091 58.266 58.200 -0.043 0.000 1.069 224 S CB 1.087 64.281 63.200 -0.010 0.000 0.846 224 S HN 0.298 nan 8.310 nan 0.000 0.495 225 P HA -0.001 nan 4.420 nan 0.000 0.242 225 P C 0.236 177.347 177.300 -0.316 0.000 1.197 225 P CA 0.767 63.724 63.100 -0.237 0.000 0.765 225 P CB -0.102 31.393 31.700 -0.342 0.000 0.936 226 Y N -0.402 119.858 120.300 -0.066 0.000 2.510 226 Y HA 0.132 4.637 4.550 -0.075 0.000 0.273 226 Y C 2.867 178.748 175.900 -0.031 0.000 1.119 226 Y CA 0.053 58.118 58.100 -0.058 0.000 1.286 226 Y CB -0.350 38.032 38.460 -0.130 0.000 1.061 226 Y HN -0.179 nan 8.280 nan 0.000 0.542 227 R N 1.000 121.555 120.500 0.091 0.000 2.080 227 R HA -0.193 4.103 4.340 -0.074 0.000 0.236 227 R C 1.053 177.396 176.300 0.072 0.000 1.137 227 R CA 2.256 58.398 56.100 0.070 0.000 0.943 227 R CB -0.418 29.903 30.300 0.035 0.000 0.846 227 R HN 0.268 nan 8.270 nan 0.000 0.431 228 D N 0.358 120.784 120.400 0.044 0.000 2.144 228 D HA -0.082 4.514 4.640 -0.074 0.000 0.200 228 D C 1.908 178.241 176.300 0.055 0.000 0.978 228 D CA 1.035 55.061 54.000 0.042 0.000 0.833 228 D CB 0.006 40.817 40.800 0.019 0.000 0.961 228 D HN 0.289 nan 8.370 nan 0.000 0.470 229 K N 0.230 120.665 120.400 0.058 0.000 2.057 229 K HA -0.076 4.200 4.320 -0.074 0.000 0.207 229 K C 2.245 178.916 176.600 0.119 0.000 1.049 229 K CA 0.693 57.031 56.287 0.084 0.000 0.931 229 K CB -0.016 32.545 32.500 0.101 0.000 0.714 229 K HN 0.191 nan 8.250 nan 0.000 0.440 230 I N 0.774 121.428 120.570 0.140 0.000 2.252 230 I HA -0.248 3.878 4.170 -0.074 0.000 0.245 230 I C 2.213 178.405 176.117 0.125 0.000 1.102 230 I CA 1.152 62.538 61.300 0.143 0.000 1.385 230 I CB -0.427 37.658 38.000 0.142 0.000 1.064 230 I HN 0.167 nan 8.210 nan 0.000 0.414 231 T N 1.246 115.868 114.554 0.114 0.000 2.665 231 T HA -0.190 4.115 4.350 -0.074 0.000 0.268 231 T C 1.882 176.634 174.700 0.087 0.000 1.035 231 T CA 1.613 63.776 62.100 0.104 0.000 1.151 231 T CB -0.297 68.622 68.868 0.085 0.000 0.862 231 T HN 0.255 nan 8.240 nan 0.000 0.438 232 I N 0.977 121.591 120.570 0.074 0.000 2.394 232 I HA -0.132 3.994 4.170 -0.074 0.000 0.251 232 I C 2.776 178.930 176.117 0.063 0.000 1.136 232 I CA 0.846 62.183 61.300 0.061 0.000 1.425 232 I CB -0.369 37.660 38.000 0.049 0.000 1.079 232 I HN 0.193 nan 8.210 nan 0.000 0.425 233 A N 1.013 123.877 122.820 0.074 0.000 1.898 233 A HA -0.141 4.134 4.320 -0.074 0.000 0.216 233 A C 2.283 179.908 177.584 0.068 0.000 1.181 233 A CA 1.294 53.370 52.037 0.065 0.000 0.620 233 A CB -0.702 18.340 19.000 0.071 0.000 0.819 233 A HN 0.335 nan 8.150 nan 0.000 0.442 234 I N -0.169 120.456 120.570 0.093 0.000 2.163 234 I HA -0.297 3.829 4.170 -0.074 0.000 0.243 234 I C 2.382 178.559 176.117 0.100 0.000 1.085 234 I CA 1.320 62.691 61.300 0.117 0.000 1.347 234 I CB -0.355 37.749 38.000 0.173 0.000 1.044 234 I HN 0.303 nan 8.210 nan 0.000 0.408 235 L N -0.165 121.107 121.223 0.083 0.000 2.042 235 L HA -0.261 4.035 4.340 -0.074 0.000 0.210 235 L C 2.688 179.590 176.870 0.054 0.000 1.076 235 L CA 1.394 56.273 54.840 0.064 0.000 0.749 235 L CB -0.724 41.366 42.059 0.052 0.000 0.893 235 L HN 0.339 nan 8.230 nan 0.000 0.432 236 Q N 0.035 119.865 119.800 0.049 0.000 2.002 236 Q HA -0.234 4.062 4.340 -0.074 0.000 0.204 236 Q C 2.423 178.448 176.000 0.042 0.000 0.988 236 Q CA 1.642 57.469 55.803 0.039 0.000 0.843 236 Q CB -0.321 28.437 28.738 0.034 0.000 0.908 236 Q HN 0.513 nan 8.270 nan 0.000 0.420 237 L N 0.527 121.779 121.223 0.049 0.000 2.079 237 L HA -0.274 4.022 4.340 -0.074 0.000 0.210 237 L C 2.737 179.649 176.870 0.071 0.000 1.081 237 L CA 1.462 56.334 54.840 0.053 0.000 0.752 237 L CB -0.504 41.585 42.059 0.051 0.000 0.896 237 L HN 0.382 nan 8.230 nan 0.000 0.433 238 Q N 0.482 120.330 119.800 0.080 0.000 2.020 238 Q HA -0.252 4.044 4.340 -0.074 0.000 0.202 238 Q C 1.985 178.021 176.000 0.059 0.000 0.982 238 Q CA 1.966 57.819 55.803 0.083 0.000 0.838 238 Q CB 0.008 28.795 28.738 0.081 0.000 0.899 238 Q HN 0.520 nan 8.270 nan 0.000 0.423 239 E N -0.013 120.214 120.200 0.044 0.000 2.208 239 E HA -0.139 4.166 4.350 -0.074 0.000 0.193 239 E C 1.507 178.121 176.600 0.023 0.000 0.988 239 E CA 0.920 57.337 56.400 0.029 0.000 0.828 239 E CB 0.156 29.870 29.700 0.024 0.000 0.763 239 E HN 0.472 nan 8.360 nan 0.000 0.478 240 E N -0.435 119.783 120.200 0.030 0.000 2.489 240 E HA 0.035 4.340 4.350 -0.074 0.000 0.193 240 E C 0.953 177.571 176.600 0.029 0.000 1.057 240 E CA 0.299 56.714 56.400 0.025 0.000 0.866 240 E CB 0.484 30.199 29.700 0.025 0.000 0.916 240 E HN 0.352 nan 8.360 nan 0.000 0.500 241 G N 1.880 110.705 108.800 0.041 0.000 2.159 241 G HA2 -0.343 3.573 3.960 -0.074 0.000 0.256 241 G HA3 -0.343 3.573 3.960 -0.074 0.000 0.256 241 G C 0.905 175.873 174.900 0.112 0.000 0.977 241 G CA 0.624 45.760 45.100 0.059 0.000 0.652 241 G HN 0.229 nan 8.290 nan 0.000 0.531 242 K N -0.278 120.176 120.400 0.091 0.000 2.103 242 K HA 0.225 4.501 4.320 -0.074 0.000 0.204 242 K C 2.525 179.194 176.600 0.115 0.000 1.052 242 K CA 1.140 57.480 56.287 0.088 0.000 0.945 242 K CB -0.150 32.381 32.500 0.051 0.000 0.722 242 K HN 0.450 nan 8.250 nan 0.000 0.443 243 L N 0.123 121.428 121.223 0.137 0.000 2.083 243 L HA -0.213 4.083 4.340 -0.074 0.000 0.209 243 L C 2.597 179.599 176.870 0.219 0.000 1.083 243 L CA 1.408 56.363 54.840 0.190 0.000 0.752 243 L CB -0.617 41.569 42.059 0.212 0.000 0.899 243 L HN 0.305 nan 8.230 nan 0.000 0.433 244 H N -0.153 118.978 119.070 0.102 0.000 2.321 244 H HA -0.176 4.330 4.556 -0.083 0.000 0.300 244 H C 2.309 177.696 175.328 0.098 0.000 1.087 244 H CA 1.724 57.820 56.048 0.080 0.000 1.319 244 H CB 0.188 29.979 29.762 0.048 0.000 1.379 244 H HN 0.041 nan 8.280 nan 0.000 0.501 245 M N -0.366 119.343 119.600 0.182 0.000 2.229 245 M HA -0.109 4.326 4.480 -0.074 0.000 0.264 245 M C 2.453 178.809 176.300 0.094 0.000 1.063 245 M CA 1.212 56.579 55.300 0.111 0.000 1.114 245 M CB -0.773 31.903 32.600 0.127 0.000 1.387 245 M HN 0.488 nan 8.290 nan 0.000 0.420 246 M N 0.026 119.714 119.600 0.147 0.000 2.117 246 M HA -0.243 4.192 4.480 -0.074 0.000 0.262 246 M C 2.115 178.699 176.300 0.473 0.000 1.065 246 M CA 1.736 57.174 55.300 0.231 0.000 1.114 246 M CB -0.126 32.531 32.600 0.094 0.000 1.361 246 M HN 0.077 nan 8.290 nan 0.000 0.408 247 K N 0.467 121.106 120.400 0.398 0.000 2.057 247 K HA -0.208 4.068 4.320 -0.074 0.000 0.206 247 K C 1.693 178.468 176.600 0.291 0.000 1.050 247 K CA 2.004 58.480 56.287 0.316 0.000 0.935 247 K CB -0.338 32.107 32.500 -0.092 0.000 0.715 247 K HN 0.444 nan 8.250 nan 0.000 0.439 248 E N 0.661 120.895 120.200 0.057 0.000 2.085 248 E HA -0.270 4.035 4.350 -0.074 0.000 0.194 248 E C 1.944 178.603 176.600 0.098 0.000 0.994 248 E CA 1.502 57.922 56.400 0.034 0.000 0.801 248 E CB -0.122 29.521 29.700 -0.095 0.000 0.743 248 E HN 0.363 nan 8.360 nan 0.000 0.453 249 K N -0.381 120.045 120.400 0.043 0.000 2.044 249 K HA -0.202 4.074 4.320 -0.074 0.000 0.210 249 K C 1.622 178.078 176.600 -0.239 0.000 1.049 249 K CA 2.110 58.292 56.287 -0.174 0.000 0.927 249 K CB -0.264 32.037 32.500 -0.333 0.000 0.713 249 K HN 0.280 nan 8.250 nan 0.000 0.443 250 W N -1.153 120.322 121.300 0.290 0.000 2.704 250 W HA 0.087 4.700 4.660 -0.080 0.000 0.266 250 W C 1.969 178.625 176.519 0.228 0.000 1.266 250 W CA -0.506 56.988 57.345 0.247 0.000 1.377 250 W CB -0.065 29.550 29.460 0.258 0.000 1.082 250 W HN 0.163 nan 8.180 nan 0.000 0.608 251 W N 1.754 123.211 121.300 0.263 0.000 2.576 251 W HA 0.018 4.652 4.660 -0.045 0.000 0.275 251 W C 0.901 177.438 176.519 0.030 0.000 1.241 251 W CA 0.049 57.510 57.345 0.193 0.000 1.328 251 W CB -0.109 29.440 29.460 0.150 0.000 1.092 251 W HN -0.282 nan 8.180 nan 0.000 0.586 252 R N 1.525 122.145 120.500 0.199 0.000 2.538 252 R HA 0.275 4.570 4.340 -0.074 0.000 0.282 252 R C 0.087 176.382 176.300 -0.009 0.000 1.009 252 R CA 0.236 56.380 56.100 0.073 0.000 1.063 252 R CB -0.625 29.698 30.300 0.039 0.000 0.945 252 R HN -0.076 nan 8.270 nan 0.000 0.414 253 G N 1.659 110.441 108.800 -0.030 0.000 2.642 253 G HA2 0.303 4.218 3.960 -0.074 0.000 0.291 253 G HA3 0.303 4.218 3.960 -0.074 0.000 0.291 253 G C -0.578 174.296 174.900 -0.044 0.000 1.345 253 G CA -1.273 43.785 45.100 -0.070 0.000 1.043 253 G HN 0.717 nan 8.290 nan 0.000 0.528 254 N N 0.000 118.672 118.700 -0.047 0.000 1.763 254 N HA 0.000 4.695 4.740 -0.074 0.000 0.220 254 N CA 0.000 53.031 53.050 -0.031 0.000 0.885 254 N CB 0.000 38.469 38.487 -0.031 0.000 1.341 254 N HN 0.000 nan 8.380 nan 0.000 0.667