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 3a1z_1_B DATA FIRST_RESID 7 DATA SEQUENCE KPcKLGDMQc LSSATEQFLE KTSKGIPQYD IWPIDPLVVT SLDVIAPSDA DATA SEQUENCE GIVIRFKNLN ITGLKNQQIS DFQMDTKAKT VLLKTKADLH IVGDIVIELT DATA SEQUENCE EQSKSFTGLY TADTNVIGAV RYGYNLKNDD NGVQHFEVQP ETFTcESIGE DATA SEQUENCE PKITLSSDLS SALEKDSGNX XXXPDMEPLK TLRQAAIcKI AEACYISVVH DATA SEQUENCE NIRASAKILP ASSFFE 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.563 176.600 -0.061 0.000 0.988 7 K CA 0.000 56.263 56.287 -0.040 0.000 0.838 7 K CB 0.000 32.476 32.500 -0.041 0.000 1.064 8 P HA 0.535 nan 4.420 nan 0.000 0.280 8 P C -0.156 177.152 177.300 0.013 0.000 1.272 8 P CA -0.534 62.542 63.100 -0.039 0.000 0.819 8 P CB 1.206 32.898 31.700 -0.013 0.000 1.122 9 c N -0.632 118.016 118.600 0.081 0.000 2.662 9 c HA 0.586 5.156 4.570 -0.000 0.000 0.408 9 c C 0.297 174.461 174.090 0.124 0.000 2.199 9 c CA -0.374 56.016 56.329 0.101 0.000 1.790 9 c CB 0.617 43.207 42.510 0.133 0.000 2.162 9 c HN 0.595 nan 8.230 nan 0.000 0.448 10 K N 0.477 120.912 120.400 0.059 0.000 2.397 10 K HA 0.391 4.711 4.320 -0.000 0.000 0.253 10 K C -0.178 176.351 176.600 -0.118 0.000 0.932 10 K CA -0.503 55.785 56.287 0.002 0.000 0.795 10 K CB 1.170 33.662 32.500 -0.013 0.000 1.159 10 K HN 0.631 nan 8.250 nan 0.000 0.424 11 L N 3.516 124.608 121.223 -0.218 0.000 7.641 11 L HA -0.225 4.115 4.340 -0.000 0.000 0.277 11 L C 0.411 177.121 176.870 -0.267 0.000 1.735 11 L CA 1.300 55.897 54.840 -0.406 0.000 0.527 11 L CB -0.522 41.382 42.059 -0.259 0.000 1.390 11 L HN 1.021 nan 8.230 nan 0.000 0.244 12 G N -1.701 106.974 108.800 -0.208 0.000 3.611 12 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.207 12 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.207 12 G C -0.089 174.756 174.900 -0.091 0.000 1.548 12 G CA -0.064 44.962 45.100 -0.124 0.000 0.855 12 G HN 0.335 nan 8.290 nan 0.000 0.804 13 D N 0.748 121.102 120.400 -0.077 0.000 2.648 13 D HA 0.092 4.732 4.640 -0.000 0.000 0.229 13 D C 1.122 177.375 176.300 -0.078 0.000 1.119 13 D CA 0.354 54.319 54.000 -0.058 0.000 0.850 13 D CB 1.166 41.940 40.800 -0.043 0.000 1.169 13 D HN 0.110 nan 8.370 nan 0.000 0.489 14 M N 2.650 122.213 119.600 -0.061 0.000 2.906 14 M HA -0.011 4.469 4.480 -0.000 0.000 0.252 14 M C 1.394 177.642 176.300 -0.086 0.000 1.359 14 M CA 0.430 55.689 55.300 -0.069 0.000 1.239 14 M CB -0.227 32.377 32.600 0.007 0.000 1.229 14 M HN 0.346 nan 8.290 nan 0.000 0.547 15 Q N -0.212 119.568 119.800 -0.034 0.000 2.541 15 Q HA -0.074 4.266 4.340 -0.000 0.000 0.215 15 Q C 1.708 177.678 176.000 -0.049 0.000 0.977 15 Q CA 1.144 56.936 55.803 -0.019 0.000 0.934 15 Q CB -1.108 27.631 28.738 0.002 0.000 0.988 15 Q HN 0.664 nan 8.270 nan 0.000 0.521 16 c N -1.032 117.518 118.600 -0.082 0.000 2.762 16 c HA -0.035 4.535 4.570 -0.000 0.000 0.288 16 c C 2.225 176.231 174.090 -0.140 0.000 1.272 16 c CA 0.325 56.604 56.329 -0.084 0.000 1.729 16 c CB -1.124 41.348 42.510 -0.064 0.000 2.135 16 c HN 0.652 nan 8.230 nan 0.000 0.482 17 L N 1.075 122.138 121.223 -0.266 0.000 2.035 17 L HA -0.288 4.052 4.340 -0.000 0.000 0.243 17 L C 2.466 179.179 176.870 -0.260 0.000 1.100 17 L CA 2.704 57.274 54.840 -0.451 0.000 0.835 17 L CB -1.889 39.393 42.059 -1.295 0.000 0.927 17 L HN 0.457 nan 8.230 nan 0.000 0.442 18 S N -0.857 114.705 115.700 -0.230 0.000 2.559 18 S HA -0.330 4.140 4.470 -0.000 0.000 0.296 18 S C 2.038 176.679 174.600 0.068 0.000 1.206 18 S CA 2.103 60.371 58.200 0.113 0.000 1.088 18 S CB -0.463 62.829 63.200 0.153 0.000 0.943 18 S HN 0.543 nan 8.310 nan 0.000 0.467 19 S N -0.324 115.377 115.700 0.001 0.000 2.441 19 S HA 0.322 4.792 4.470 -0.000 0.000 0.224 19 S C 2.021 176.624 174.600 0.004 0.000 1.043 19 S CA 0.686 58.894 58.200 0.013 0.000 0.948 19 S CB -0.297 62.903 63.200 -0.001 0.000 0.810 19 S HN 0.595 nan 8.310 nan 0.000 0.504 20 A N 1.372 124.169 122.820 -0.038 0.000 1.834 20 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 20 A C 2.240 179.821 177.584 -0.005 0.000 1.203 20 A CA 2.473 54.472 52.037 -0.063 0.000 0.621 20 A CB -1.837 17.069 19.000 -0.158 0.000 0.841 20 A HN 0.517 nan 8.150 nan 0.000 0.446 21 T N -0.277 114.286 114.554 0.014 0.000 2.567 21 T HA -0.322 4.028 4.350 -0.000 0.000 0.261 21 T C 1.755 176.552 174.700 0.162 0.000 1.123 21 T CA 2.184 64.358 62.100 0.124 0.000 1.166 21 T CB -0.611 68.382 68.868 0.208 0.000 0.860 21 T HN 0.696 nan 8.240 nan 0.000 0.436 22 E N 0.402 120.681 120.200 0.131 0.000 2.253 22 E HA -0.277 4.073 4.350 -0.000 0.000 0.202 22 E C 2.172 178.830 176.600 0.097 0.000 1.014 22 E CA 1.566 58.035 56.400 0.116 0.000 0.823 22 E CB -0.073 29.681 29.700 0.090 0.000 0.736 22 E HN 0.625 nan 8.360 nan 0.000 0.478 23 Q N -1.465 118.392 119.800 0.094 0.000 2.390 23 Q HA -0.006 4.334 4.340 -0.000 0.000 0.216 23 Q C 1.714 177.768 176.000 0.091 0.000 0.916 23 Q CA 0.341 56.185 55.803 0.069 0.000 0.911 23 Q CB -0.093 28.668 28.738 0.037 0.000 1.035 23 Q HN 0.339 nan 8.270 nan 0.000 0.541 24 F N 1.558 121.492 119.950 -0.027 0.000 2.043 24 F HA -0.325 4.202 4.527 -0.000 0.000 0.297 24 F C 1.559 177.368 175.800 0.014 0.000 1.118 24 F CA 1.962 59.951 58.000 -0.018 0.000 1.202 24 F CB -0.326 38.656 39.000 -0.030 0.000 0.965 24 F HN 0.065 nan 8.300 nan 0.000 0.482 25 L N -0.018 121.267 121.223 0.103 0.000 2.079 25 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 25 L C 2.447 179.292 176.870 -0.041 0.000 1.081 25 L CA 1.813 56.653 54.840 -0.001 0.000 0.752 25 L CB -1.205 40.919 42.059 0.107 0.000 0.896 25 L HN 0.268 nan 8.230 nan 0.000 0.433 26 E N 0.987 121.187 120.200 -0.000 0.000 2.068 26 E HA -0.279 4.071 4.350 -0.000 0.000 0.207 26 E C 0.945 177.518 176.600 -0.044 0.000 1.032 26 E CA 1.941 58.336 56.400 -0.008 0.000 0.839 26 E CB 0.152 29.857 29.700 0.008 0.000 0.758 26 E HN 0.299 nan 8.360 nan 0.000 0.457 27 K N -0.951 119.399 120.400 -0.083 0.000 2.676 27 K HA 0.108 4.428 4.320 -0.000 0.000 0.205 27 K C 0.502 177.009 176.600 -0.155 0.000 1.084 27 K CA 0.282 56.513 56.287 -0.094 0.000 1.057 27 K CB 1.235 33.701 32.500 -0.056 0.000 0.791 27 K HN 0.138 nan 8.250 nan 0.000 0.484 28 T N -3.397 110.996 114.554 -0.268 0.000 3.065 28 T HA 0.024 4.374 4.350 -0.000 0.000 0.252 28 T C 1.801 176.417 174.700 -0.140 0.000 1.099 28 T CA 0.229 62.157 62.100 -0.287 0.000 1.063 28 T CB 0.044 68.547 68.868 -0.608 0.000 0.948 28 T HN -0.042 nan 8.240 nan 0.000 0.506 29 S N 1.921 117.559 115.700 -0.104 0.000 2.461 29 S HA -0.250 4.220 4.470 -0.000 0.000 0.266 29 S C 1.895 176.483 174.600 -0.020 0.000 1.138 29 S CA 1.655 59.829 58.200 -0.044 0.000 1.146 29 S CB -0.316 62.864 63.200 -0.034 0.000 1.042 29 S HN 0.506 nan 8.310 nan 0.000 0.448 30 K N 0.646 121.031 120.400 -0.026 0.000 2.459 30 K HA 0.215 4.535 4.320 -0.000 0.000 0.193 30 K C 1.014 177.616 176.600 0.003 0.000 1.030 30 K CA 0.656 56.935 56.287 -0.012 0.000 1.026 30 K CB -0.158 32.331 32.500 -0.018 0.000 0.809 30 K HN 0.510 nan 8.250 nan 0.000 0.504 31 G N 1.674 110.477 108.800 0.006 0.000 2.721 31 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.686 31 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.686 31 G C -0.718 174.200 174.900 0.030 0.000 1.236 31 G CA -0.888 44.240 45.100 0.047 0.000 0.786 31 G HN 0.161 nan 8.290 nan 0.000 0.616 32 I N 3.567 124.170 120.570 0.056 0.000 2.466 32 I HA 0.295 4.465 4.170 -0.000 0.000 0.279 32 I C -1.414 174.716 176.117 0.022 0.000 1.033 32 I CA -2.248 59.056 61.300 0.006 0.000 1.123 32 I CB 2.367 40.365 38.000 -0.002 0.000 1.237 32 I HN 0.286 nan 8.210 nan 0.000 0.460 33 P HA -0.211 nan 4.420 nan 0.000 0.216 33 P C 1.370 178.668 177.300 -0.003 0.000 1.153 33 P CA 1.242 64.361 63.100 0.032 0.000 0.858 33 P CB 0.162 31.863 31.700 0.002 0.000 0.789 34 Q N -1.882 117.835 119.800 -0.139 0.000 2.248 34 Q HA -0.173 4.167 4.340 -0.000 0.000 0.208 34 Q C 0.972 176.924 176.000 -0.080 0.000 0.984 34 Q CA 1.442 57.118 55.803 -0.213 0.000 0.875 34 Q CB -0.572 27.885 28.738 -0.467 0.000 0.910 34 Q HN 0.471 nan 8.270 nan 0.000 0.433 35 Y N -0.216 120.130 120.300 0.076 0.000 2.636 35 Y HA 0.148 4.698 4.550 -0.000 0.000 0.260 35 Y C 0.069 176.026 175.900 0.095 0.000 1.177 35 Y CA -1.256 56.891 58.100 0.079 0.000 1.209 35 Y CB -0.032 38.482 38.460 0.090 0.000 1.166 35 Y HN 0.053 nan 8.280 nan 0.000 0.531 36 D N 1.050 121.601 120.400 0.252 0.000 2.686 36 D HA -0.239 4.401 4.640 -0.000 0.000 0.235 36 D C -0.758 175.738 176.300 0.326 0.000 1.160 36 D CA 0.593 54.768 54.000 0.292 0.000 0.645 36 D CB -1.149 39.806 40.800 0.257 0.000 1.039 36 D HN 0.360 nan 8.370 nan 0.000 0.423 37 I N 1.265 122.016 120.570 0.301 0.000 2.339 37 I HA 0.305 4.475 4.170 -0.000 0.000 0.290 37 I C 0.383 176.696 176.117 0.326 0.000 0.994 37 I CA -0.838 60.620 61.300 0.265 0.000 1.191 37 I CB 0.755 38.884 38.000 0.215 0.000 1.343 37 I HN -0.010 nan 8.210 nan 0.000 0.458 38 W N 8.026 129.400 121.300 0.124 0.000 2.251 38 W HA 0.332 4.992 4.660 -0.000 0.000 0.329 38 W C -2.147 174.366 176.519 -0.010 0.000 1.234 38 W CA -2.891 54.455 57.345 0.002 0.000 1.228 38 W CB -0.349 29.051 29.460 -0.099 0.000 1.135 38 W HN 0.189 nan 8.180 nan 0.000 0.576 39 P HA 0.030 nan 4.420 nan 0.000 0.267 39 P C 0.537 177.893 177.300 0.094 0.000 1.205 39 P CA 0.520 63.670 63.100 0.083 0.000 0.765 39 P CB 0.392 32.105 31.700 0.020 0.000 0.828 40 I N -1.093 119.516 120.570 0.065 0.000 3.947 40 I HA 0.495 4.665 4.170 -0.000 0.000 0.327 40 I C -0.412 175.706 176.117 0.001 0.000 1.519 40 I CA 0.083 61.409 61.300 0.043 0.000 1.122 40 I CB 0.461 38.487 38.000 0.044 0.000 1.146 40 I HN 0.035 nan 8.210 nan 0.000 0.442 41 D N 3.116 123.516 120.400 -0.000 0.000 2.251 41 D HA 0.203 4.843 4.640 -0.000 0.000 0.210 41 D C -2.924 173.373 176.300 -0.006 0.000 1.304 41 D CA -0.438 53.559 54.000 -0.006 0.000 0.912 41 D CB 2.353 43.150 40.800 -0.006 0.000 1.553 41 D HN 0.046 nan 8.370 nan 0.000 0.526 42 P HA 0.226 nan 4.420 nan 0.000 0.271 42 P C -0.352 176.937 177.300 -0.018 0.000 1.216 42 P CA -0.712 62.382 63.100 -0.009 0.000 0.776 42 P CB 1.090 32.784 31.700 -0.010 0.000 0.881 43 L N 4.698 125.907 121.223 -0.023 0.000 2.264 43 L HA 0.263 4.603 4.340 -0.000 0.000 0.289 43 L C -0.636 176.205 176.870 -0.049 0.000 1.044 43 L CA -0.501 54.319 54.840 -0.033 0.000 0.807 43 L CB 1.057 43.096 42.059 -0.034 0.000 1.192 43 L HN 0.084 nan 8.230 nan 0.000 0.425 44 V N 6.361 126.233 119.914 -0.070 0.000 2.383 44 V HA 0.371 4.491 4.120 -0.000 0.000 0.275 44 V C -0.197 175.837 176.094 -0.100 0.000 1.036 44 V CA -0.581 61.672 62.300 -0.079 0.000 0.889 44 V CB 1.447 33.219 31.823 -0.085 0.000 0.985 44 V HN 0.521 nan 8.190 nan 0.000 0.459 45 V N 4.571 124.439 119.914 -0.077 0.000 2.293 45 V HA 0.151 4.271 4.120 -0.000 0.000 0.275 45 V C 1.292 177.357 176.094 -0.049 0.000 1.021 45 V CA -0.122 62.134 62.300 -0.074 0.000 0.815 45 V CB 0.981 32.766 31.823 -0.063 0.000 1.025 45 V HN 0.972 nan 8.190 nan 0.000 0.448 46 T N 2.316 116.833 114.554 -0.061 0.000 2.760 46 T HA -0.127 4.223 4.350 -0.000 0.000 0.269 46 T C 0.795 175.488 174.700 -0.011 0.000 1.047 46 T CA 2.068 64.143 62.100 -0.041 0.000 1.139 46 T CB 0.001 68.834 68.868 -0.059 0.000 0.855 46 T HN 0.599 nan 8.240 nan 0.000 0.471 47 S N -0.320 115.380 115.700 -0.001 0.000 2.583 47 S HA 0.556 5.026 4.470 -0.000 0.000 0.294 47 S C -2.208 172.416 174.600 0.041 0.000 1.121 47 S CA -0.801 57.413 58.200 0.024 0.000 0.910 47 S CB 0.974 64.176 63.200 0.005 0.000 1.102 47 S HN 0.198 nan 8.310 nan 0.000 0.451 48 L N 3.858 125.133 121.223 0.086 0.000 2.614 48 L HA 0.538 4.878 4.340 -0.000 0.000 0.264 48 L C -1.849 175.097 176.870 0.126 0.000 0.940 48 L CA -0.378 54.525 54.840 0.105 0.000 0.903 48 L CB 1.972 44.103 42.059 0.120 0.000 1.306 48 L HN 0.667 nan 8.230 nan 0.000 0.410 49 D N 2.984 123.428 120.400 0.072 0.000 2.198 49 D HA 0.690 5.330 4.640 -0.000 0.000 0.247 49 D C -0.639 175.692 176.300 0.051 0.000 1.010 49 D CA -0.130 53.889 54.000 0.032 0.000 0.880 49 D CB 2.974 43.777 40.800 0.005 0.000 1.209 49 D HN 0.173 nan 8.370 nan 0.000 0.451 50 V N 2.386 122.312 119.914 0.020 0.000 2.569 50 V HA 0.355 4.475 4.120 -0.000 0.000 0.301 50 V C -0.047 176.053 176.094 0.010 0.000 1.044 50 V CA -0.723 61.603 62.300 0.043 0.000 0.874 50 V CB 1.694 33.573 31.823 0.093 0.000 1.002 50 V HN 0.415 nan 8.190 nan 0.000 0.424 51 I N 3.566 124.149 120.570 0.022 0.000 2.428 51 I HA 0.539 4.709 4.170 -0.000 0.000 0.289 51 I C 0.951 177.080 176.117 0.020 0.000 1.019 51 I CA -0.326 60.982 61.300 0.013 0.000 1.351 51 I CB 1.571 39.581 38.000 0.016 0.000 1.412 51 I HN 0.727 nan 8.210 nan 0.000 0.513 52 A N 8.048 130.876 122.820 0.014 0.000 2.491 52 A HA 0.268 4.588 4.320 -0.000 0.000 0.261 52 A C -1.683 175.914 177.584 0.023 0.000 1.101 52 A CA -1.027 51.022 52.037 0.020 0.000 0.772 52 A CB -0.198 18.811 19.000 0.014 0.000 1.043 52 A HN 0.547 nan 8.150 nan 0.000 0.501 53 P HA -0.182 nan 4.420 nan 0.000 0.216 53 P C 1.452 178.765 177.300 0.021 0.000 1.150 53 P CA 2.030 65.145 63.100 0.026 0.000 0.843 53 P CB 0.209 31.927 31.700 0.030 0.000 0.787 54 S N -2.517 113.195 115.700 0.020 0.000 2.671 54 S HA 0.098 4.568 4.470 -0.000 0.000 0.220 54 S C 0.133 174.742 174.600 0.015 0.000 0.951 54 S CA -0.050 58.160 58.200 0.017 0.000 0.932 54 S CB -0.675 62.535 63.200 0.016 0.000 0.777 54 S HN -0.011 nan 8.310 nan 0.000 0.508 55 D N -0.222 120.187 120.400 0.015 0.000 2.127 55 D HA 0.237 4.877 4.640 -0.000 0.000 0.167 55 D C 0.194 176.501 176.300 0.011 0.000 1.210 55 D CA 0.134 54.142 54.000 0.013 0.000 0.976 55 D CB 0.511 41.319 40.800 0.013 0.000 1.975 55 D HN 0.053 nan 8.370 nan 0.000 0.527 56 A N 2.061 124.887 122.820 0.011 0.000 2.239 56 A HA 0.279 4.599 4.320 -0.000 0.000 0.209 56 A C 1.836 179.424 177.584 0.006 0.000 1.171 56 A CA 1.262 53.304 52.037 0.009 0.000 0.768 56 A CB -0.132 18.874 19.000 0.010 0.000 0.790 56 A HN 0.515 nan 8.150 nan 0.000 0.478 57 G N -0.714 108.090 108.800 0.007 0.000 2.920 57 G HA2 0.314 4.274 3.960 -0.000 0.000 0.208 57 G HA3 0.314 4.274 3.960 -0.000 0.000 0.208 57 G C 0.361 175.265 174.900 0.006 0.000 1.159 57 G CA 0.076 45.179 45.100 0.006 0.000 0.784 57 G HN 0.431 nan 8.290 nan 0.000 0.535 58 I N 1.270 121.844 120.570 0.006 0.000 2.362 58 I HA 0.347 4.517 4.170 -0.000 0.000 0.289 58 I C -0.847 175.265 176.117 -0.009 0.000 0.994 58 I CA -0.803 60.500 61.300 0.004 0.000 1.158 58 I CB 2.359 40.364 38.000 0.009 0.000 1.315 58 I HN -0.274 nan 8.210 nan 0.000 0.451 59 V N 6.631 126.531 119.914 -0.023 0.000 2.604 59 V HA 0.463 4.583 4.120 -0.000 0.000 0.305 59 V C -0.225 175.812 176.094 -0.095 0.000 1.043 59 V CA -0.761 61.511 62.300 -0.046 0.000 0.888 59 V CB 2.181 33.979 31.823 -0.042 0.000 0.995 59 V HN 0.357 nan 8.190 nan 0.000 0.429 60 I N 4.588 125.067 120.570 -0.152 0.000 2.315 60 I HA 0.462 4.632 4.170 -0.000 0.000 0.291 60 I C 0.436 176.326 176.117 -0.378 0.000 1.006 60 I CA -0.577 60.526 61.300 -0.327 0.000 1.265 60 I CB 1.160 38.878 38.000 -0.471 0.000 1.387 60 I HN 0.610 nan 8.210 nan 0.000 0.475 61 R N 6.397 126.675 120.500 -0.369 0.000 2.265 61 R HA 0.510 4.850 4.340 -0.000 0.000 0.328 61 R C -1.301 174.800 176.300 -0.332 0.000 0.969 61 R CA -0.574 55.375 56.100 -0.251 0.000 0.832 61 R CB 0.877 31.105 30.300 -0.120 0.000 1.139 61 R HN 0.186 nan 8.270 nan 0.000 0.457 62 F N 2.341 122.243 119.950 -0.081 0.000 2.410 62 F HA 0.375 4.902 4.527 -0.000 0.000 0.349 62 F C 0.671 176.438 175.800 -0.055 0.000 1.117 62 F CA -0.419 57.525 58.000 -0.094 0.000 1.104 62 F CB 1.382 40.301 39.000 -0.135 0.000 1.122 62 F HN 0.137 nan 8.300 nan 0.000 0.483 63 K N 2.717 123.203 120.400 0.144 0.000 2.259 63 K HA 0.345 4.665 4.320 -0.000 0.000 0.252 63 K C -0.622 176.024 176.600 0.076 0.000 0.936 63 K CA -0.937 55.399 56.287 0.082 0.000 0.810 63 K CB 1.555 34.079 32.500 0.041 0.000 1.143 63 K HN 0.578 nan 8.250 nan 0.000 0.427 64 N N 1.388 120.111 118.700 0.039 0.000 2.771 64 N HA -0.172 4.568 4.740 -0.000 0.000 0.249 64 N C -1.004 174.522 175.510 0.026 0.000 1.069 64 N CA 0.508 53.572 53.050 0.022 0.000 0.688 64 N CB -1.282 37.222 38.487 0.028 0.000 0.928 64 N HN 0.560 nan 8.380 nan 0.000 0.551 65 L N 0.564 121.791 121.223 0.007 0.000 2.290 65 L HA 0.256 4.596 4.340 -0.000 0.000 0.284 65 L C 0.788 177.646 176.870 -0.020 0.000 1.078 65 L CA -0.115 54.717 54.840 -0.012 0.000 0.815 65 L CB 0.714 42.730 42.059 -0.073 0.000 1.162 65 L HN 0.114 nan 8.230 nan 0.000 0.435 66 N N 4.379 123.076 118.700 -0.005 0.000 2.469 66 N HA 0.420 5.160 4.740 -0.000 0.000 0.253 66 N C -1.051 174.456 175.510 -0.004 0.000 0.970 66 N CA -0.452 52.594 53.050 -0.008 0.000 0.940 66 N CB 1.660 40.149 38.487 0.004 0.000 1.128 66 N HN 0.339 nan 8.380 nan 0.000 0.503 67 I N 1.768 122.327 120.570 -0.018 0.000 2.362 67 I HA 0.213 4.383 4.170 -0.000 0.000 0.289 67 I C 0.587 176.703 176.117 -0.002 0.000 0.994 67 I CA -0.477 60.815 61.300 -0.013 0.000 1.158 67 I CB 1.702 39.675 38.000 -0.045 0.000 1.315 67 I HN 0.333 nan 8.210 nan 0.000 0.451 68 T N 1.340 115.913 114.554 0.033 0.000 2.888 68 T HA 0.797 5.147 4.350 -0.000 0.000 0.284 68 T C 0.638 175.372 174.700 0.057 0.000 1.017 68 T CA -0.082 62.047 62.100 0.049 0.000 1.022 68 T CB 1.871 70.785 68.868 0.077 0.000 1.013 68 T HN 0.991 nan 8.240 nan 0.000 0.465 69 G N 0.781 109.603 108.800 0.037 0.000 2.421 69 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.188 69 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.188 69 G C 0.719 175.613 174.900 -0.009 0.000 1.001 69 G CA 0.021 45.132 45.100 0.019 0.000 0.693 69 G HN 0.683 nan 8.290 nan 0.000 0.479 70 L N 1.086 122.291 121.223 -0.030 0.000 2.056 70 L HA 0.034 4.374 4.340 -0.000 0.000 0.207 70 L C 2.798 179.658 176.870 -0.017 0.000 1.078 70 L CA 1.961 56.770 54.840 -0.052 0.000 0.749 70 L CB -0.348 41.654 42.059 -0.096 0.000 0.901 70 L HN 0.381 nan 8.230 nan 0.000 0.433 71 K N 0.633 121.028 120.400 -0.007 0.000 2.163 71 K HA -0.242 4.078 4.320 -0.000 0.000 0.210 71 K C 0.904 177.513 176.600 0.015 0.000 1.048 71 K CA 1.998 58.286 56.287 0.002 0.000 0.928 71 K CB -0.101 32.399 32.500 0.000 0.000 0.716 71 K HN 0.386 nan 8.250 nan 0.000 0.459 72 N N 1.395 120.107 118.700 0.020 0.000 2.251 72 N HA -0.043 4.697 4.740 -0.000 0.000 0.217 72 N C 0.003 175.537 175.510 0.039 0.000 1.124 72 N CA 0.003 53.071 53.050 0.030 0.000 0.843 72 N CB 0.503 39.009 38.487 0.031 0.000 1.024 72 N HN 0.443 nan 8.380 nan 0.000 0.501 73 Q N 0.960 120.786 119.800 0.044 0.000 2.524 73 Q HA 0.031 4.371 4.340 -0.000 0.000 0.246 73 Q C -0.774 175.279 176.000 0.088 0.000 1.063 73 Q CA 0.428 56.273 55.803 0.070 0.000 0.945 73 Q CB 0.650 29.433 28.738 0.075 0.000 1.292 73 Q HN 0.144 nan 8.270 nan 0.000 0.518 74 Q N 1.794 121.659 119.800 0.108 0.000 2.321 74 Q HA 0.323 4.663 4.340 -0.000 0.000 0.270 74 Q C -1.040 175.035 176.000 0.125 0.000 1.032 74 Q CA -0.578 55.286 55.803 0.102 0.000 0.784 74 Q CB 1.628 30.413 28.738 0.079 0.000 1.264 74 Q HN 0.592 nan 8.270 nan 0.000 0.448 75 I N 1.862 122.512 120.570 0.132 0.000 2.664 75 I HA 0.003 4.173 4.170 -0.000 0.000 0.291 75 I C 0.506 176.702 176.117 0.133 0.000 1.120 75 I CA 0.108 61.501 61.300 0.155 0.000 1.503 75 I CB -0.398 37.727 38.000 0.209 0.000 1.506 75 I HN 0.412 nan 8.210 nan 0.000 0.621 76 S N 1.188 116.947 115.700 0.098 0.000 3.944 76 S HA 0.302 4.772 4.470 -0.000 0.000 0.215 76 S C 0.003 174.648 174.600 0.075 0.000 1.220 76 S CA -0.305 57.941 58.200 0.078 0.000 0.950 76 S CB -0.520 62.714 63.200 0.056 0.000 1.615 76 S HN 0.563 nan 8.310 nan 0.000 0.466 77 D N 0.134 120.601 120.400 0.111 0.000 3.522 77 D HA 0.033 4.673 4.640 -0.000 0.000 0.181 77 D C -1.881 174.508 176.300 0.149 0.000 0.961 77 D CA -0.361 53.706 54.000 0.112 0.000 1.267 77 D CB -0.583 40.247 40.800 0.050 0.000 5.007 77 D HN 0.339 nan 8.370 nan 0.000 0.573 78 F N 2.465 122.414 119.950 -0.002 0.000 2.588 78 F HA 0.479 5.006 4.527 -0.000 0.000 0.314 78 F C -0.933 174.857 175.800 -0.017 0.000 1.134 78 F CA -0.184 57.812 58.000 -0.007 0.000 0.961 78 F CB 1.776 40.783 39.000 0.011 0.000 1.239 78 F HN 0.240 nan 8.300 nan 0.000 0.448 79 Q N 7.057 126.835 119.800 -0.036 0.000 2.891 79 Q HA 0.357 4.697 4.340 -0.000 0.000 0.242 79 Q C -0.505 175.513 176.000 0.030 0.000 0.959 79 Q CA -0.498 55.340 55.803 0.057 0.000 0.707 79 Q CB 1.986 30.708 28.738 -0.027 0.000 1.283 79 Q HN 0.602 nan 8.270 nan 0.000 0.480 80 M N 1.207 120.964 119.600 0.261 0.000 2.167 80 M HA 0.113 4.593 4.480 -0.000 0.000 0.300 80 M C -0.029 176.347 176.300 0.126 0.000 1.171 80 M CA 0.877 56.314 55.300 0.229 0.000 1.171 80 M CB 0.432 33.234 32.600 0.336 0.000 1.396 80 M HN 0.428 nan 8.290 nan 0.000 0.466 81 D N -0.156 120.317 120.400 0.123 0.000 2.668 81 D HA 0.117 4.757 4.640 -0.000 0.000 0.234 81 D C 0.150 176.492 176.300 0.071 0.000 1.349 81 D CA -0.151 53.887 54.000 0.062 0.000 0.889 81 D CB 0.318 41.125 40.800 0.011 0.000 1.520 81 D HN 0.541 nan 8.370 nan 0.000 0.521 82 T N 1.164 115.779 114.554 0.101 0.000 2.918 82 T HA -0.150 4.200 4.350 -0.000 0.000 0.271 82 T C 1.567 176.295 174.700 0.046 0.000 1.104 82 T CA 1.055 63.225 62.100 0.117 0.000 1.114 82 T CB 0.397 69.319 68.868 0.091 0.000 0.855 82 T HN 0.308 nan 8.240 nan 0.000 0.518 83 K N 0.751 121.159 120.400 0.013 0.000 2.108 83 K HA 0.308 4.628 4.320 -0.000 0.000 0.204 83 K C 2.770 179.346 176.600 -0.039 0.000 1.036 83 K CA 0.810 57.091 56.287 -0.009 0.000 0.965 83 K CB -0.318 32.178 32.500 -0.007 0.000 0.804 83 K HN 0.253 nan 8.250 nan 0.000 0.454 84 A N 1.509 124.301 122.820 -0.046 0.000 2.070 84 A HA -0.118 4.202 4.320 -0.000 0.000 0.220 84 A C 0.173 177.676 177.584 -0.136 0.000 1.159 84 A CA 1.009 53.003 52.037 -0.072 0.000 0.656 84 A CB -0.184 18.780 19.000 -0.060 0.000 0.800 84 A HN 0.240 nan 8.150 nan 0.000 0.453 85 K N -0.090 120.200 120.400 -0.184 0.000 3.549 85 K HA -0.107 4.213 4.320 -0.000 0.000 0.275 85 K C -0.074 176.230 176.600 -0.493 0.000 1.060 85 K CA 1.208 57.219 56.287 -0.461 0.000 0.812 85 K CB -2.499 29.728 32.500 -0.455 0.000 1.374 85 K HN 1.074 nan 8.250 nan 0.000 0.455 86 T N -3.729 110.685 114.554 -0.234 0.000 2.821 86 T HA 0.789 5.139 4.350 -0.000 0.000 0.306 86 T C -0.590 174.075 174.700 -0.057 0.000 1.313 86 T CA -0.727 61.301 62.100 -0.121 0.000 1.012 86 T CB 2.770 71.570 68.868 -0.114 0.000 1.298 86 T HN -0.048 nan 8.240 nan 0.000 0.502 87 V N 1.575 121.331 119.914 -0.262 0.000 2.841 87 V HA 0.781 4.901 4.120 -0.000 0.000 0.310 87 V C -1.291 174.497 176.094 -0.510 0.000 1.090 87 V CA -0.856 61.169 62.300 -0.458 0.000 0.930 87 V CB 1.748 33.076 31.823 -0.826 0.000 1.014 87 V HN 1.008 nan 8.190 nan 0.000 0.425 88 L N 5.198 126.158 121.223 -0.438 0.000 2.365 88 L HA 0.852 5.192 4.340 -0.000 0.000 0.273 88 L C -1.347 175.261 176.870 -0.438 0.000 1.000 88 L CA -0.640 53.989 54.840 -0.351 0.000 0.819 88 L CB 1.599 43.531 42.059 -0.211 0.000 1.284 88 L HN 0.628 nan 8.230 nan 0.000 0.418 89 L N 4.689 125.708 121.223 -0.341 0.000 2.555 89 L HA 0.513 4.853 4.340 -0.000 0.000 0.264 89 L C -1.082 175.697 176.870 -0.152 0.000 0.972 89 L CA -0.260 54.391 54.840 -0.315 0.000 0.876 89 L CB 1.308 43.174 42.059 -0.323 0.000 1.216 89 L HN 0.626 nan 8.230 nan 0.000 0.415 90 K N 2.312 122.657 120.400 -0.092 0.000 2.110 90 K HA 0.875 5.195 4.320 -0.000 0.000 0.263 90 K C -0.573 176.027 176.600 -0.000 0.000 0.975 90 K CA -0.452 55.795 56.287 -0.067 0.000 0.895 90 K CB 1.637 34.106 32.500 -0.051 0.000 1.060 90 K HN 0.733 nan 8.250 nan 0.000 0.448 91 T N -0.854 113.697 114.554 -0.004 0.000 2.900 91 T HA 0.483 4.833 4.350 -0.000 0.000 0.303 91 T C -1.201 173.563 174.700 0.106 0.000 1.142 91 T CA -1.076 61.082 62.100 0.096 0.000 1.007 91 T CB 1.973 70.937 68.868 0.161 0.000 1.156 91 T HN 0.517 nan 8.240 nan 0.000 0.490 92 K N 0.522 121.012 120.400 0.150 0.000 2.513 92 K HA 0.738 5.058 4.320 -0.000 0.000 0.251 92 K C -1.883 174.803 176.600 0.142 0.000 0.939 92 K CA -0.801 55.563 56.287 0.128 0.000 0.793 92 K CB 1.942 34.488 32.500 0.077 0.000 1.241 92 K HN 1.082 nan 8.250 nan 0.000 0.431 93 A N 2.798 125.698 122.820 0.133 0.000 2.486 93 A HA 0.385 4.705 4.320 -0.000 0.000 0.300 93 A C -1.793 175.807 177.584 0.026 0.000 1.048 93 A CA -0.750 51.337 52.037 0.083 0.000 0.696 93 A CB 1.695 20.750 19.000 0.091 0.000 1.278 93 A HN 0.729 nan 8.150 nan 0.000 0.405 94 D N 1.535 121.921 120.400 -0.023 0.000 2.280 94 D HA 0.565 5.205 4.640 -0.000 0.000 0.243 94 D C -0.876 175.313 176.300 -0.185 0.000 1.129 94 D CA 0.251 54.188 54.000 -0.104 0.000 0.848 94 D CB 0.616 41.358 40.800 -0.097 0.000 1.107 94 D HN 0.403 nan 8.370 nan 0.000 0.471 95 L N 3.893 124.976 121.223 -0.233 0.000 2.356 95 L HA 0.393 4.733 4.340 -0.000 0.000 0.277 95 L C -0.401 176.264 176.870 -0.342 0.000 0.996 95 L CA -0.941 53.767 54.840 -0.219 0.000 0.822 95 L CB 1.767 43.770 42.059 -0.093 0.000 1.256 95 L HN 0.367 nan 8.230 nan 0.000 0.413 96 H N 3.689 122.751 119.070 -0.012 0.000 2.552 96 H HA 0.535 5.091 4.556 -0.000 0.000 0.311 96 H C -0.648 174.668 175.328 -0.021 0.000 1.071 96 H CA -0.161 55.876 56.048 -0.019 0.000 1.307 96 H CB 1.141 30.892 29.762 -0.019 0.000 1.416 96 H HN 0.392 nan 8.280 nan 0.000 0.464 97 I N 3.960 124.566 120.570 0.061 0.000 2.406 97 I HA 0.330 4.500 4.170 -0.000 0.000 0.290 97 I C -0.731 175.421 176.117 0.058 0.000 0.999 97 I CA -0.753 60.573 61.300 0.044 0.000 1.124 97 I CB 1.651 39.680 38.000 0.048 0.000 1.289 97 I HN 0.299 nan 8.210 nan 0.000 0.441 98 V N 4.954 124.911 119.914 0.072 0.000 2.638 98 V HA 0.942 5.062 4.120 -0.000 0.000 0.306 98 V C 0.049 176.216 176.094 0.122 0.000 1.052 98 V CA -0.265 62.092 62.300 0.095 0.000 0.885 98 V CB 1.839 33.695 31.823 0.054 0.000 0.999 98 V HN 0.957 nan 8.190 nan 0.000 0.424 99 G N 2.705 111.628 108.800 0.204 0.000 2.495 99 G HA2 0.422 4.382 3.960 -0.000 0.000 0.294 99 G HA3 0.422 4.382 3.960 -0.000 0.000 0.294 99 G C -1.887 173.152 174.900 0.232 0.000 1.397 99 G CA -0.721 44.486 45.100 0.178 0.000 0.790 99 G HN 0.481 nan 8.290 nan 0.000 0.486 100 D N -0.140 120.365 120.400 0.175 0.000 2.341 100 D HA 0.417 5.057 4.640 -0.000 0.000 0.245 100 D C -0.416 175.980 176.300 0.160 0.000 1.106 100 D CA 0.447 54.536 54.000 0.148 0.000 0.905 100 D CB 2.538 43.390 40.800 0.085 0.000 1.202 100 D HN 0.365 nan 8.370 nan 0.000 0.426 101 I N 0.916 121.543 120.570 0.095 0.000 2.569 101 I HA 0.216 4.386 4.170 -0.000 0.000 0.290 101 I C -1.503 174.574 176.117 -0.067 0.000 1.088 101 I CA -0.725 60.547 61.300 -0.047 0.000 1.047 101 I CB 1.780 39.760 38.000 -0.032 0.000 1.237 101 I HN -0.016 nan 8.210 nan 0.000 0.421 102 V N 8.174 128.002 119.914 -0.143 0.000 2.384 102 V HA 0.429 4.548 4.120 -0.000 0.000 0.287 102 V C 0.044 176.071 176.094 -0.112 0.000 1.020 102 V CA -0.444 61.807 62.300 -0.082 0.000 0.850 102 V CB 1.582 33.365 31.823 -0.068 0.000 0.987 102 V HN 0.497 nan 8.190 nan 0.000 0.436 103 I N 4.240 124.803 120.570 -0.011 0.000 2.307 103 I HA 0.317 4.487 4.170 -0.000 0.000 0.287 103 I C 0.408 176.568 176.117 0.072 0.000 1.054 103 I CA 0.044 61.352 61.300 0.015 0.000 1.218 103 I CB 0.852 38.899 38.000 0.078 0.000 1.398 103 I HN 0.674 nan 8.210 nan 0.000 0.475 104 E N 7.469 127.669 120.200 0.001 0.000 2.046 104 E HA 0.282 4.632 4.350 -0.000 0.000 0.279 104 E C -0.658 175.953 176.600 0.019 0.000 0.989 104 E CA -0.561 55.839 56.400 -0.001 0.000 0.798 104 E CB 0.810 30.490 29.700 -0.034 0.000 1.086 104 E HN 0.591 nan 8.360 nan 0.000 0.399 105 L N 5.627 126.877 121.223 0.046 0.000 2.399 105 L HA 0.103 4.443 4.340 -0.000 0.000 0.257 105 L C 1.281 178.161 176.870 0.017 0.000 1.236 105 L CA -0.198 54.673 54.840 0.051 0.000 1.144 105 L CB 0.047 42.168 42.059 0.104 0.000 1.379 105 L HN 0.684 nan 8.230 nan 0.000 0.414 106 T N 0.014 114.570 114.554 0.005 0.000 2.737 106 T HA -0.199 4.151 4.350 -0.000 0.000 0.269 106 T C 1.538 176.236 174.700 -0.003 0.000 1.040 106 T CA 1.689 63.786 62.100 -0.006 0.000 1.142 106 T CB -0.007 68.857 68.868 -0.006 0.000 0.861 106 T HN 0.544 nan 8.240 nan 0.000 0.456 107 E N 0.410 120.612 120.200 0.004 0.000 2.481 107 E HA 0.025 4.375 4.350 -0.000 0.000 0.195 107 E C 1.816 178.419 176.600 0.005 0.000 1.047 107 E CA 0.372 56.775 56.400 0.004 0.000 0.867 107 E CB 0.113 29.818 29.700 0.008 0.000 0.858 107 E HN 0.543 nan 8.360 nan 0.000 0.513 108 Q N -0.495 119.309 119.800 0.007 0.000 2.247 108 Q HA 0.164 4.504 4.340 -0.000 0.000 0.211 108 Q C 0.146 176.138 176.000 -0.013 0.000 0.861 108 Q CA -0.077 55.729 55.803 0.006 0.000 0.949 108 Q CB 0.970 29.723 28.738 0.026 0.000 1.115 108 Q HN 0.008 nan 8.270 nan 0.000 0.507 109 S N 0.977 116.664 115.700 -0.021 0.000 3.476 109 S HA -0.189 4.281 4.470 -0.000 0.000 0.309 109 S C -0.339 174.221 174.600 -0.068 0.000 1.222 109 S CA 1.542 59.719 58.200 -0.038 0.000 0.922 109 S CB -1.161 62.021 63.200 -0.031 0.000 1.023 109 S HN 0.536 nan 8.310 nan 0.000 0.591 110 K N -0.005 120.346 120.400 -0.083 0.000 2.443 110 K HA 0.816 5.136 4.320 -0.000 0.000 0.251 110 K C -0.392 176.084 176.600 -0.208 0.000 0.972 110 K CA -0.549 55.632 56.287 -0.177 0.000 0.833 110 K CB 2.188 34.538 32.500 -0.250 0.000 1.317 110 K HN 0.159 nan 8.250 nan 0.000 0.441 111 S N 0.314 115.810 115.700 -0.340 0.000 2.651 111 S HA 0.720 5.190 4.470 -0.000 0.000 0.279 111 S C -1.235 173.047 174.600 -0.531 0.000 1.148 111 S CA -0.925 57.107 58.200 -0.280 0.000 0.837 111 S CB 0.647 63.781 63.200 -0.109 0.000 1.138 111 S HN 0.463 nan 8.310 nan 0.000 0.478 112 F N 0.292 120.224 119.950 -0.029 0.000 2.540 112 F HA 0.673 5.200 4.527 -0.000 0.000 0.317 112 F C 0.418 176.204 175.800 -0.024 0.000 1.104 112 F CA -0.391 57.597 58.000 -0.020 0.000 0.913 112 F CB 2.731 41.723 39.000 -0.013 0.000 1.170 112 F HN 0.620 nan 8.300 nan 0.000 0.450 113 T N 1.083 115.724 114.554 0.145 0.000 2.912 113 T HA 0.876 5.226 4.350 -0.000 0.000 0.288 113 T C -0.067 174.689 174.700 0.093 0.000 1.030 113 T CA -0.604 61.543 62.100 0.079 0.000 1.020 113 T CB 1.955 70.843 68.868 0.033 0.000 1.056 113 T HN 1.013 nan 8.240 nan 0.000 0.480 114 G N 0.780 109.628 108.800 0.079 0.000 2.356 114 G HA2 0.464 4.424 3.960 -0.000 0.000 0.281 114 G HA3 0.464 4.424 3.960 -0.000 0.000 0.281 114 G C -2.559 172.403 174.900 0.103 0.000 1.246 114 G CA -0.662 44.490 45.100 0.087 0.000 0.889 114 G HN 0.577 nan 8.290 nan 0.000 0.486 115 L N -0.239 121.055 121.223 0.119 0.000 2.341 115 L HA 0.823 5.163 4.340 -0.000 0.000 0.267 115 L C -0.968 176.035 176.870 0.222 0.000 1.009 115 L CA -1.404 53.528 54.840 0.153 0.000 0.819 115 L CB 1.643 43.763 42.059 0.102 0.000 1.323 115 L HN 0.738 nan 8.230 nan 0.000 0.425 116 Y N 0.103 120.470 120.300 0.112 0.000 2.457 116 Y HA 0.704 5.254 4.550 -0.000 0.000 0.343 116 Y C -0.903 175.054 175.900 0.095 0.000 0.994 116 Y CA -0.335 57.849 58.100 0.140 0.000 1.031 116 Y CB 2.191 40.822 38.460 0.286 0.000 1.246 116 Y HN 0.571 nan 8.280 nan 0.000 0.449 117 T N 4.991 119.272 114.554 -0.455 0.000 2.921 117 T HA 0.835 5.185 4.350 -0.000 0.000 0.297 117 T C -1.635 172.733 174.700 -0.553 0.000 1.013 117 T CA -0.438 61.473 62.100 -0.316 0.000 0.990 117 T CB 1.070 69.852 68.868 -0.144 0.000 1.023 117 T HN 0.851 nan 8.240 nan 0.000 0.447 118 A N 3.058 125.680 122.820 -0.330 0.000 2.408 118 A HA 0.680 5.000 4.320 -0.000 0.000 0.295 118 A C -1.479 176.061 177.584 -0.073 0.000 1.040 118 A CA -0.732 51.154 52.037 -0.251 0.000 0.707 118 A CB 1.172 20.047 19.000 -0.210 0.000 1.235 118 A HN 0.647 nan 8.150 nan 0.000 0.418 119 D N 1.645 122.017 120.400 -0.046 0.000 2.344 119 D HA 0.656 5.296 4.640 -0.000 0.000 0.239 119 D C -0.585 175.683 176.300 -0.053 0.000 1.064 119 D CA 0.529 54.514 54.000 -0.025 0.000 0.829 119 D CB 1.930 42.771 40.800 0.068 0.000 1.129 119 D HN 0.533 nan 8.370 nan 0.000 0.506 120 T N 1.664 116.162 114.554 -0.093 0.000 2.889 120 T HA 0.333 4.683 4.350 -0.000 0.000 0.315 120 T C -1.414 173.254 174.700 -0.052 0.000 1.291 120 T CA -0.750 61.322 62.100 -0.047 0.000 1.028 120 T CB 1.183 70.049 68.868 -0.003 0.000 1.235 120 T HN 0.109 nan 8.240 nan 0.000 0.491 121 N N 1.857 120.548 118.700 -0.014 0.000 2.437 121 N HA 0.611 5.351 4.740 -0.000 0.000 0.259 121 N C -1.235 174.300 175.510 0.042 0.000 0.983 121 N CA -0.255 52.798 53.050 0.006 0.000 0.937 121 N CB 1.331 39.823 38.487 0.008 0.000 1.122 121 N HN 0.413 nan 8.380 nan 0.000 0.499 122 V N 4.650 124.609 119.914 0.074 0.000 2.448 122 V HA 0.458 4.578 4.120 -0.000 0.000 0.295 122 V C -0.126 176.045 176.094 0.129 0.000 1.025 122 V CA -0.666 61.707 62.300 0.121 0.000 0.859 122 V CB 1.345 33.281 31.823 0.188 0.000 0.988 122 V HN 0.572 nan 8.190 nan 0.000 0.431 123 I N 4.246 124.865 120.570 0.081 0.000 2.362 123 I HA 0.725 4.895 4.170 -0.000 0.000 0.289 123 I C 0.578 176.677 176.117 -0.030 0.000 0.994 123 I CA -0.091 61.231 61.300 0.036 0.000 1.158 123 I CB 1.778 39.783 38.000 0.009 0.000 1.315 123 I HN 0.741 nan 8.210 nan 0.000 0.451 124 G N 4.213 112.959 108.800 -0.089 0.000 2.660 124 G HA2 0.784 4.744 3.960 -0.000 0.000 0.294 124 G HA3 0.784 4.744 3.960 -0.000 0.000 0.294 124 G C -1.693 172.997 174.900 -0.351 0.000 1.369 124 G CA -0.564 44.350 45.100 -0.309 0.000 0.912 124 G HN 0.700 nan 8.290 nan 0.000 0.479 125 A N -0.053 122.472 122.820 -0.491 0.000 2.350 125 A HA 0.825 5.145 4.320 -0.000 0.000 0.324 125 A C -0.919 176.466 177.584 -0.332 0.000 1.118 125 A CA -0.647 51.186 52.037 -0.339 0.000 0.783 125 A CB 1.964 20.800 19.000 -0.272 0.000 1.236 125 A HN 1.228 nan 8.150 nan 0.000 0.457 126 V N 2.668 122.476 119.914 -0.177 0.000 2.482 126 V HA 0.491 4.611 4.120 -0.000 0.000 0.295 126 V C -0.200 175.855 176.094 -0.064 0.000 1.026 126 V CA -0.500 61.780 62.300 -0.033 0.000 0.856 126 V CB 1.431 33.304 31.823 0.083 0.000 1.001 126 V HN 0.947 nan 8.190 nan 0.000 0.424 127 R N 4.153 124.645 120.500 -0.014 0.000 2.562 127 R HA 0.782 5.122 4.340 -0.000 0.000 0.298 127 R C -1.550 174.796 176.300 0.076 0.000 0.961 127 R CA -0.695 55.358 56.100 -0.078 0.000 0.881 127 R CB 2.184 32.440 30.300 -0.074 0.000 1.159 127 R HN 0.821 nan 8.270 nan 0.000 0.450 128 Y N -1.579 118.719 120.300 -0.004 0.000 2.552 128 Y HA 0.636 5.186 4.550 -0.000 0.000 0.337 128 Y C -0.181 175.752 175.900 0.055 0.000 1.094 128 Y CA -1.422 56.696 58.100 0.029 0.000 1.028 128 Y CB 0.720 39.205 38.460 0.042 0.000 1.321 128 Y HN 0.650 nan 8.280 nan 0.000 0.456 129 G N 1.058 109.990 108.800 0.220 0.000 2.563 129 G HA2 0.492 4.452 3.960 -0.000 0.000 0.283 129 G HA3 0.492 4.452 3.960 -0.000 0.000 0.283 129 G C -1.473 173.630 174.900 0.338 0.000 1.309 129 G CA -0.002 45.173 45.100 0.124 0.000 1.022 129 G HN 1.199 nan 8.290 nan 0.000 0.501 130 Y N -2.291 118.107 120.300 0.164 0.000 2.895 130 Y HA 0.589 5.139 4.550 -0.000 0.000 0.339 130 Y C -0.998 174.984 175.900 0.136 0.000 1.363 130 Y CA -1.430 56.774 58.100 0.173 0.000 1.085 130 Y CB 0.696 39.311 38.460 0.257 0.000 1.500 130 Y HN 0.846 nan 8.280 nan 0.000 0.442 131 N N -0.235 118.765 118.700 0.500 0.000 2.972 131 N HA 0.616 5.356 4.740 -0.000 0.000 0.262 131 N C -2.318 173.394 175.510 0.338 0.000 1.478 131 N CA -0.930 52.312 53.050 0.321 0.000 0.841 131 N CB 1.391 39.952 38.487 0.124 0.000 1.512 131 N HN 0.644 nan 8.380 nan 0.000 0.548 132 L N 0.240 121.556 121.223 0.155 0.000 2.307 132 L HA 0.570 4.910 4.340 -0.000 0.000 0.284 132 L C -0.133 176.743 176.870 0.011 0.000 1.023 132 L CA -0.335 54.513 54.840 0.013 0.000 0.810 132 L CB 0.603 42.630 42.059 -0.053 0.000 1.231 132 L HN 0.699 nan 8.230 nan 0.000 0.423 133 K N 2.758 123.159 120.400 0.002 0.000 2.469 133 K HA 0.520 4.840 4.320 -0.000 0.000 0.254 133 K C -1.011 175.604 176.600 0.025 0.000 0.939 133 K CA -0.965 55.329 56.287 0.013 0.000 0.812 133 K CB 2.835 35.346 32.500 0.018 0.000 1.301 133 K HN 0.444 nan 8.250 nan 0.000 0.433 134 N N 1.440 120.150 118.700 0.018 0.000 2.430 134 N HA 0.228 4.968 4.740 -0.000 0.000 0.298 134 N C -0.602 174.938 175.510 0.050 0.000 1.130 134 N CA -0.542 52.523 53.050 0.025 0.000 0.894 134 N CB 1.024 39.508 38.487 -0.006 0.000 1.209 134 N HN 0.452 nan 8.380 nan 0.000 0.503 135 D N 0.218 120.666 120.400 0.080 0.000 2.325 135 D HA -0.077 4.563 4.640 -0.000 0.000 0.237 135 D C 0.689 177.004 176.300 0.025 0.000 1.328 135 D CA 0.253 54.289 54.000 0.060 0.000 0.918 135 D CB 0.555 41.395 40.800 0.067 0.000 1.156 135 D HN 0.558 nan 8.370 nan 0.000 0.485 136 D N -1.440 118.970 120.400 0.016 0.000 2.392 136 D HA -0.143 4.497 4.640 -0.000 0.000 0.228 136 D C 0.572 176.876 176.300 0.007 0.000 1.003 136 D CA 0.329 54.334 54.000 0.008 0.000 0.917 136 D CB -0.975 39.829 40.800 0.006 0.000 0.890 136 D HN 0.592 nan 8.370 nan 0.000 0.532 137 N N -1.741 116.965 118.700 0.010 0.000 2.451 137 N HA 0.293 5.033 4.740 -0.000 0.000 0.271 137 N C 1.092 176.601 175.510 -0.002 0.000 1.410 137 N CA -0.126 52.927 53.050 0.004 0.000 0.884 137 N CB 0.762 39.253 38.487 0.006 0.000 1.332 137 N HN 0.063 nan 8.380 nan 0.000 0.498 138 G N 0.054 108.851 108.800 -0.004 0.000 2.317 138 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.227 138 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.227 138 G C 0.075 174.955 174.900 -0.034 0.000 1.042 138 G CA 0.083 45.173 45.100 -0.016 0.000 0.623 138 G HN 0.282 nan 8.290 nan 0.000 0.509 139 V N 2.584 122.475 119.914 -0.038 0.000 2.617 139 V HA 0.229 4.349 4.120 -0.000 0.000 0.304 139 V C 0.938 176.941 176.094 -0.153 0.000 1.040 139 V CA 0.718 62.959 62.300 -0.099 0.000 1.149 139 V CB 1.538 33.295 31.823 -0.111 0.000 0.914 139 V HN 0.524 nan 8.190 nan 0.000 0.487 140 Q N 4.487 124.144 119.800 -0.239 0.000 2.274 140 Q HA 0.319 4.659 4.340 -0.000 0.000 0.256 140 Q C -0.963 174.771 176.000 -0.444 0.000 0.927 140 Q CA -0.412 55.238 55.803 -0.254 0.000 0.939 140 Q CB 0.768 29.375 28.738 -0.218 0.000 1.201 140 Q HN 0.720 nan 8.270 nan 0.000 0.426 141 H N 2.945 121.862 119.070 -0.254 0.000 2.600 141 H HA 0.277 4.833 4.556 -0.000 0.000 0.357 141 H C -0.768 174.362 175.328 -0.329 0.000 1.106 141 H CA -0.499 55.381 56.048 -0.279 0.000 1.193 141 H CB 0.890 30.556 29.762 -0.160 0.000 1.594 141 H HN 0.502 nan 8.280 nan 0.000 0.526 142 F N 1.212 121.092 119.950 -0.117 0.000 2.471 142 F HA 0.099 4.626 4.527 -0.000 0.000 0.353 142 F C 1.151 176.880 175.800 -0.118 0.000 1.113 142 F CA 0.386 58.276 58.000 -0.183 0.000 1.262 142 F CB 0.647 39.385 39.000 -0.436 0.000 1.146 142 F HN 0.336 nan 8.300 nan 0.000 0.578 143 E N 2.050 122.350 120.200 0.166 0.000 2.207 143 E HA 0.259 4.609 4.350 -0.000 0.000 0.250 143 E C -1.217 175.451 176.600 0.114 0.000 0.890 143 E CA -0.557 55.890 56.400 0.078 0.000 0.749 143 E CB 1.713 31.454 29.700 0.067 0.000 1.193 143 E HN 0.267 nan 8.360 nan 0.000 0.423 144 V N 4.145 124.040 119.914 -0.032 0.000 2.450 144 V HA -0.069 4.051 4.120 -0.000 0.000 0.281 144 V C 0.686 176.738 176.094 -0.070 0.000 1.019 144 V CA 0.346 62.577 62.300 -0.115 0.000 1.062 144 V CB 0.237 31.758 31.823 -0.504 0.000 0.979 144 V HN 0.634 nan 8.190 nan 0.000 0.477 145 Q N 5.951 125.798 119.800 0.078 0.000 2.500 145 Q HA 0.240 4.579 4.340 -0.000 0.000 0.215 145 Q C -2.201 173.811 176.000 0.020 0.000 1.062 145 Q CA -1.473 54.367 55.803 0.061 0.000 0.996 145 Q CB 0.020 28.827 28.738 0.115 0.000 1.239 145 Q HN 0.496 nan 8.270 nan 0.000 0.578 146 P HA -0.082 nan 4.420 nan 0.000 0.264 146 P C -1.228 176.122 177.300 0.084 0.000 1.193 146 P CA 0.394 63.516 63.100 0.036 0.000 0.763 146 P CB 0.400 32.127 31.700 0.044 0.000 0.810 147 E N 0.830 121.080 120.200 0.084 0.000 2.342 147 E HA 0.535 4.885 4.350 -0.000 0.000 0.257 147 E C -0.019 176.669 176.600 0.146 0.000 1.150 147 E CA -0.817 55.681 56.400 0.163 0.000 0.926 147 E CB 0.348 30.137 29.700 0.148 0.000 1.074 147 E HN 0.386 nan 8.360 nan 0.000 0.449 148 T N -1.037 113.609 114.554 0.155 0.000 2.912 148 T HA 0.521 4.871 4.350 -0.000 0.000 0.299 148 T C -1.408 173.388 174.700 0.159 0.000 1.052 148 T CA -0.918 61.265 62.100 0.138 0.000 0.996 148 T CB 0.726 69.642 68.868 0.081 0.000 1.070 148 T HN 0.455 nan 8.240 nan 0.000 0.465 149 F N 2.290 122.251 119.950 0.018 0.000 2.458 149 F HA 0.694 5.221 4.527 -0.000 0.000 0.336 149 F C -0.493 175.286 175.800 -0.035 0.000 1.114 149 F CA -0.292 57.696 58.000 -0.020 0.000 0.987 149 F CB 2.028 41.036 39.000 0.013 0.000 1.130 149 F HN 0.732 nan 8.300 nan 0.000 0.458 150 T N 5.373 119.360 114.554 -0.945 0.000 2.807 150 T HA 0.181 4.531 4.350 -0.000 0.000 0.279 150 T C -1.070 172.942 174.700 -1.145 0.000 0.993 150 T CA -0.448 61.204 62.100 -0.748 0.000 0.970 150 T CB 1.084 69.718 68.868 -0.390 0.000 0.950 150 T HN 0.768 nan 8.240 nan 0.000 0.441 151 c N 4.534 122.773 118.600 -0.601 0.000 2.210 151 c HA 0.248 4.818 4.570 -0.000 0.000 0.377 151 c C 1.690 175.677 174.090 -0.172 0.000 1.037 151 c CA -0.329 55.836 56.329 -0.273 0.000 1.405 151 c CB -2.130 40.414 42.510 0.057 0.000 1.802 151 c HN 1.004 nan 8.230 nan 0.000 0.495 152 E N 1.542 121.622 120.200 -0.200 0.000 2.072 152 E HA -0.032 4.318 4.350 -0.000 0.000 0.190 152 E C 0.676 177.243 176.600 -0.055 0.000 0.982 152 E CA 0.796 57.122 56.400 -0.122 0.000 0.803 152 E CB 0.243 29.866 29.700 -0.127 0.000 0.755 152 E HN 0.634 nan 8.360 nan 0.000 0.453 153 S N -0.812 114.873 115.700 -0.026 0.000 2.562 153 S HA 0.238 4.708 4.470 -0.000 0.000 0.274 153 S C -0.187 174.435 174.600 0.036 0.000 1.160 153 S CA -0.806 57.398 58.200 0.006 0.000 0.933 153 S CB 0.850 64.050 63.200 0.000 0.000 1.100 153 S HN 0.294 nan 8.310 nan 0.000 0.468 154 I N 2.272 122.868 120.570 0.043 0.000 3.956 154 I HA 0.633 4.803 4.170 -0.000 0.000 0.333 154 I C 1.128 177.268 176.117 0.038 0.000 1.302 154 I CA 0.152 61.485 61.300 0.054 0.000 1.122 154 I CB -0.416 37.623 38.000 0.065 0.000 1.013 154 I HN 0.945 nan 8.210 nan 0.000 0.405 155 G N 2.284 111.101 108.800 0.028 0.000 2.552 155 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.265 155 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.265 155 G C -0.344 174.568 174.900 0.021 0.000 1.234 155 G CA 0.259 45.372 45.100 0.021 0.000 0.944 155 G HN 0.562 nan 8.290 nan 0.000 0.568 156 E N 1.893 122.103 120.200 0.017 0.000 2.173 156 E HA 0.489 4.839 4.350 -0.000 0.000 0.249 156 E C -2.225 174.383 176.600 0.014 0.000 0.923 156 E CA -1.359 55.051 56.400 0.016 0.000 0.754 156 E CB 1.252 30.960 29.700 0.013 0.000 1.177 156 E HN 0.347 nan 8.360 nan 0.000 0.430 157 P HA 0.058 nan 4.420 nan 0.000 0.272 157 P C -0.894 176.407 177.300 0.001 0.000 1.230 157 P CA -0.259 62.848 63.100 0.012 0.000 0.788 157 P CB 0.662 32.380 31.700 0.030 0.000 0.949 158 K N 2.342 122.733 120.400 -0.014 0.000 2.394 158 K HA 0.462 4.782 4.320 -0.000 0.000 0.260 158 K C -0.802 175.757 176.600 -0.069 0.000 0.967 158 K CA -0.552 55.720 56.287 -0.026 0.000 0.855 158 K CB 1.358 33.850 32.500 -0.014 0.000 1.101 158 K HN 0.260 nan 8.250 nan 0.000 0.433 159 I N 1.686 122.208 120.570 -0.080 0.000 2.406 159 I HA 0.259 4.429 4.170 -0.000 0.000 0.290 159 I C 0.162 176.199 176.117 -0.133 0.000 0.999 159 I CA -0.205 60.996 61.300 -0.164 0.000 1.124 159 I CB 2.002 39.945 38.000 -0.096 0.000 1.289 159 I HN 0.389 nan 8.210 nan 0.000 0.441 160 T N 6.443 120.888 114.554 -0.183 0.000 2.912 160 T HA 0.738 5.088 4.350 -0.000 0.000 0.288 160 T C -0.423 174.228 174.700 -0.082 0.000 1.030 160 T CA -0.590 61.451 62.100 -0.099 0.000 1.020 160 T CB 1.326 70.152 68.868 -0.071 0.000 1.056 160 T HN 0.231 nan 8.240 nan 0.000 0.480 161 L N 1.945 123.159 121.223 -0.014 0.000 2.342 161 L HA 0.530 4.870 4.340 -0.000 0.000 0.271 161 L C 0.818 177.705 176.870 0.028 0.000 1.008 161 L CA -1.108 53.754 54.840 0.037 0.000 0.818 161 L CB 2.027 44.118 42.059 0.054 0.000 1.296 161 L HN 0.784 nan 8.230 nan 0.000 0.427 162 S N -0.037 115.691 115.700 0.047 0.000 2.566 162 S HA -0.023 4.447 4.470 -0.000 0.000 0.280 162 S C 1.095 175.713 174.600 0.030 0.000 1.343 162 S CA -0.061 58.161 58.200 0.036 0.000 1.036 162 S CB 0.998 64.226 63.200 0.047 0.000 0.866 162 S HN 0.763 nan 8.310 nan 0.000 0.526 163 S N 0.708 116.421 115.700 0.022 0.000 2.446 163 S HA -0.106 4.364 4.470 -0.000 0.000 0.225 163 S C 1.338 175.951 174.600 0.021 0.000 1.016 163 S CA 0.601 58.810 58.200 0.016 0.000 0.943 163 S CB -0.764 62.442 63.200 0.011 0.000 0.786 163 S HN 0.892 nan 8.310 nan 0.000 0.508 164 D N 2.860 123.278 120.400 0.030 0.000 2.127 164 D HA -0.207 4.433 4.640 -0.000 0.000 0.190 164 D C 1.896 178.227 176.300 0.051 0.000 1.000 164 D CA 1.226 55.250 54.000 0.040 0.000 0.839 164 D CB -0.992 39.834 40.800 0.044 0.000 0.955 164 D HN 0.450 nan 8.370 nan 0.000 0.446 165 L N -0.247 121.009 121.223 0.056 0.000 2.093 165 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 165 L C 2.509 179.385 176.870 0.011 0.000 1.085 165 L CA 1.308 56.188 54.840 0.066 0.000 0.755 165 L CB -0.316 41.787 42.059 0.073 0.000 0.904 165 L HN 0.108 nan 8.230 nan 0.000 0.435 166 S N -0.725 114.978 115.700 0.005 0.000 2.356 166 S HA -0.170 4.300 4.470 -0.000 0.000 0.223 166 S C 2.033 176.615 174.600 -0.029 0.000 1.032 166 S CA 1.757 59.945 58.200 -0.019 0.000 1.005 166 S CB -0.024 63.173 63.200 -0.005 0.000 0.867 166 S HN 0.579 nan 8.310 nan 0.000 0.449 167 S N 1.595 117.291 115.700 -0.006 0.000 2.383 167 S HA 0.054 4.524 4.470 -0.000 0.000 0.227 167 S C 2.201 176.800 174.600 -0.001 0.000 1.026 167 S CA 0.889 59.087 58.200 -0.003 0.000 0.981 167 S CB -0.628 62.580 63.200 0.013 0.000 0.818 167 S HN 0.639 nan 8.310 nan 0.000 0.472 168 A N 1.957 124.792 122.820 0.024 0.000 1.883 168 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 168 A C 2.148 179.690 177.584 -0.070 0.000 1.186 168 A CA 1.303 53.389 52.037 0.081 0.000 0.624 168 A CB -0.841 18.293 19.000 0.223 0.000 0.822 168 A HN 0.453 nan 8.150 nan 0.000 0.444 169 L N -0.897 120.170 121.223 -0.261 0.000 2.056 169 L HA -0.201 4.139 4.340 -0.000 0.000 0.207 169 L C 2.618 179.351 176.870 -0.229 0.000 1.078 169 L CA 1.579 56.134 54.840 -0.476 0.000 0.749 169 L CB -0.684 41.132 42.059 -0.404 0.000 0.901 169 L HN 0.474 nan 8.230 nan 0.000 0.433 170 E N 0.759 120.886 120.200 -0.121 0.000 2.033 170 E HA -0.273 4.077 4.350 -0.000 0.000 0.199 170 E C 2.161 178.737 176.600 -0.040 0.000 1.011 170 E CA 1.915 58.276 56.400 -0.065 0.000 0.815 170 E CB -0.090 29.588 29.700 -0.037 0.000 0.755 170 E HN 0.549 nan 8.360 nan 0.000 0.451 171 K N 0.797 121.189 120.400 -0.013 0.000 2.063 171 K HA -0.194 4.126 4.320 -0.000 0.000 0.208 171 K C 1.932 178.548 176.600 0.027 0.000 1.048 171 K CA 1.792 58.088 56.287 0.014 0.000 0.928 171 K CB -0.242 32.279 32.500 0.035 0.000 0.713 171 K HN 0.010 nan 8.250 nan 0.000 0.442 172 D N 1.914 122.340 120.400 0.043 0.000 2.104 172 D HA -0.142 4.498 4.640 -0.000 0.000 0.194 172 D C 1.517 177.836 176.300 0.031 0.000 0.994 172 D CA 1.769 55.823 54.000 0.090 0.000 0.830 172 D CB -0.082 40.862 40.800 0.241 0.000 0.959 172 D HN 0.311 nan 8.370 nan 0.000 0.452 173 S N -0.925 114.758 115.700 -0.029 0.000 2.889 173 S HA 0.252 4.722 4.470 -0.000 0.000 0.235 173 S C 0.761 175.355 174.600 -0.009 0.000 0.978 173 S CA 0.324 58.507 58.200 -0.028 0.000 1.010 173 S CB -0.731 62.433 63.200 -0.060 0.000 0.799 173 S HN 0.502 nan 8.310 nan 0.000 0.534 174 G N 1.057 109.859 108.800 0.004 0.000 3.353 174 G HA2 0.026 3.986 3.960 -0.000 0.000 0.682 174 G HA3 0.026 3.986 3.960 -0.000 0.000 0.682 174 G C -0.356 174.548 174.900 0.006 0.000 1.192 174 G CA -0.575 44.529 45.100 0.007 0.000 1.111 174 G HN 0.428 nan 8.290 nan 0.000 0.493 181 D N 1.458 121.859 120.400 0.001 0.000 3.244 181 D HA 0.021 4.661 4.640 -0.000 0.000 0.292 181 D C 0.216 176.522 176.300 0.011 0.000 1.652 181 D CA -0.296 53.709 54.000 0.008 0.000 0.803 181 D CB -0.049 40.757 40.800 0.010 0.000 1.390 181 D HN 0.064 nan 8.370 nan 0.000 0.528 182 M N 1.027 120.632 119.600 0.009 0.000 2.156 182 M HA 0.304 4.784 4.480 -0.000 0.000 0.238 182 M C 0.276 176.584 176.300 0.013 0.000 1.165 182 M CA 1.546 56.852 55.300 0.011 0.000 1.153 182 M CB -0.140 32.464 32.600 0.008 0.000 1.200 182 M HN 0.009 nan 8.290 nan 0.000 0.442 183 E N -0.763 119.443 120.200 0.011 0.000 2.320 183 E HA 0.413 4.763 4.350 -0.000 0.000 0.264 183 E C -2.061 174.546 176.600 0.011 0.000 0.923 183 E CA -1.631 54.776 56.400 0.013 0.000 0.796 183 E CB 1.426 31.133 29.700 0.011 0.000 1.262 183 E HN 0.182 nan 8.360 nan 0.000 0.428 184 P HA 0.070 nan 4.420 nan 0.000 0.252 184 P C 1.248 178.560 177.300 0.021 0.000 1.218 184 P CA 0.246 63.355 63.100 0.016 0.000 0.807 184 P CB 0.130 31.838 31.700 0.015 0.000 1.072 185 L N -0.542 120.693 121.223 0.019 0.000 2.450 185 L HA -0.102 4.238 4.340 -0.000 0.000 0.225 185 L C 2.280 179.171 176.870 0.034 0.000 1.145 185 L CA 1.631 56.486 54.840 0.025 0.000 0.801 185 L CB -0.868 41.201 42.059 0.018 0.000 0.924 185 L HN -0.191 nan 8.230 nan 0.000 0.447 186 K N 0.596 121.014 120.400 0.030 0.000 2.044 186 K HA -0.243 4.077 4.320 -0.000 0.000 0.210 186 K C 2.029 178.654 176.600 0.042 0.000 1.049 186 K CA 2.377 58.685 56.287 0.034 0.000 0.927 186 K CB -0.458 32.057 32.500 0.026 0.000 0.713 186 K HN 0.710 nan 8.250 nan 0.000 0.443 187 T N -0.618 113.958 114.554 0.037 0.000 3.055 187 T HA -0.082 4.268 4.350 -0.000 0.000 0.265 187 T C 1.802 176.533 174.700 0.052 0.000 1.111 187 T CA 0.558 62.683 62.100 0.041 0.000 1.118 187 T CB 0.016 68.904 68.868 0.033 0.000 0.909 187 T HN 0.149 nan 8.240 nan 0.000 0.501 188 L N 1.022 122.277 121.223 0.053 0.000 2.068 188 L HA 0.342 4.682 4.340 -0.000 0.000 0.204 188 L C 2.755 179.682 176.870 0.096 0.000 1.076 188 L CA 1.388 56.266 54.840 0.064 0.000 0.753 188 L CB -0.855 41.233 42.059 0.049 0.000 0.910 188 L HN 0.114 nan 8.230 nan 0.000 0.439 189 R N -0.846 119.715 120.500 0.102 0.000 2.112 189 R HA -0.271 4.069 4.340 -0.000 0.000 0.242 189 R C 2.390 178.765 176.300 0.125 0.000 1.137 189 R CA 2.253 58.434 56.100 0.134 0.000 0.944 189 R CB -0.312 30.051 30.300 0.106 0.000 0.857 189 R HN 0.493 nan 8.270 nan 0.000 0.435 190 Q N -0.595 119.261 119.800 0.093 0.000 2.002 190 Q HA -0.211 4.129 4.340 -0.000 0.000 0.204 190 Q C 2.030 178.088 176.000 0.097 0.000 0.988 190 Q CA 2.349 58.203 55.803 0.085 0.000 0.843 190 Q CB -0.254 28.522 28.738 0.063 0.000 0.908 190 Q HN 0.455 nan 8.270 nan 0.000 0.420 191 A N 0.523 123.398 122.820 0.091 0.000 1.873 191 A HA -0.271 4.049 4.320 -0.000 0.000 0.218 191 A C 2.284 179.940 177.584 0.120 0.000 1.193 191 A CA 2.260 54.355 52.037 0.096 0.000 0.629 191 A CB -1.437 17.611 19.000 0.080 0.000 0.826 191 A HN 0.567 nan 8.150 nan 0.000 0.447 192 A N -0.080 122.829 122.820 0.149 0.000 1.873 192 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 192 A C 2.026 179.675 177.584 0.110 0.000 1.193 192 A CA 1.901 54.057 52.037 0.197 0.000 0.629 192 A CB -0.635 18.546 19.000 0.302 0.000 0.826 192 A HN 0.440 nan 8.150 nan 0.000 0.447 193 I N 0.167 120.809 120.570 0.120 0.000 2.118 193 I HA -0.293 3.877 4.170 -0.000 0.000 0.241 193 I C 2.705 178.880 176.117 0.097 0.000 1.070 193 I CA 1.157 62.512 61.300 0.093 0.000 1.327 193 I CB -1.959 36.106 38.000 0.109 0.000 1.034 193 I HN 0.405 nan 8.210 nan 0.000 0.405 194 c N 0.519 119.199 118.600 0.132 0.000 2.422 194 c HA -0.122 4.448 4.570 -0.000 0.000 0.279 194 c C 2.801 176.986 174.090 0.158 0.000 1.305 194 c CA 0.457 56.904 56.329 0.197 0.000 1.757 194 c CB -0.758 41.866 42.510 0.189 0.000 1.962 194 c HN 0.434 nan 8.230 nan 0.000 0.499 195 K N 1.134 121.597 120.400 0.104 0.000 2.057 195 K HA 0.046 4.366 4.320 -0.000 0.000 0.206 195 K C 1.697 178.302 176.600 0.008 0.000 1.050 195 K CA 1.401 57.733 56.287 0.075 0.000 0.935 195 K CB -0.503 32.053 32.500 0.093 0.000 0.715 195 K HN 0.508 nan 8.250 nan 0.000 0.439 196 I N 0.583 121.135 120.570 -0.030 0.000 2.252 196 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 196 I C 2.360 178.422 176.117 -0.092 0.000 1.102 196 I CA 1.101 62.342 61.300 -0.099 0.000 1.385 196 I CB -0.365 37.532 38.000 -0.171 0.000 1.064 196 I HN 0.024 nan 8.210 nan 0.000 0.414 197 A N 0.551 123.346 122.820 -0.042 0.000 1.902 197 A HA -0.276 4.044 4.320 -0.000 0.000 0.217 197 A C 2.319 179.687 177.584 -0.361 0.000 1.181 197 A CA 2.004 54.011 52.037 -0.051 0.000 0.623 197 A CB -0.686 18.421 19.000 0.179 0.000 0.818 197 A HN 0.508 nan 8.150 nan 0.000 0.443 198 E N -0.059 119.876 120.200 -0.442 0.000 2.070 198 E HA -0.186 4.164 4.350 -0.000 0.000 0.197 198 E C 2.125 178.555 176.600 -0.284 0.000 1.004 198 E CA 1.328 57.368 56.400 -0.599 0.000 0.805 198 E CB -0.315 29.315 29.700 -0.117 0.000 0.744 198 E HN 0.531 nan 8.360 nan 0.000 0.451 199 A N 0.376 123.111 122.820 -0.141 0.000 1.940 199 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 199 A C 2.484 180.023 177.584 -0.074 0.000 1.176 199 A CA 1.545 53.542 52.037 -0.068 0.000 0.631 199 A CB -0.945 18.025 19.000 -0.049 0.000 0.814 199 A HN 0.553 nan 8.150 nan 0.000 0.446 200 C N -2.431 116.781 119.300 -0.147 0.000 2.432 200 C HA -0.088 4.372 4.460 -0.000 0.000 0.277 200 C C 2.432 177.270 174.990 -0.253 0.000 1.249 200 C CA 0.914 59.811 59.018 -0.201 0.000 1.725 200 C CB -1.626 25.935 27.740 -0.298 0.000 2.028 200 C HN 0.714 nan 8.230 nan 0.000 0.477 201 Y N 0.625 120.800 120.300 -0.209 0.000 2.509 201 Y HA 0.047 4.597 4.550 -0.000 0.000 0.293 201 Y C 2.213 178.084 175.900 -0.050 0.000 1.133 201 Y CA 0.846 58.869 58.100 -0.128 0.000 1.283 201 Y CB -0.480 37.857 38.460 -0.205 0.000 1.001 201 Y HN 0.333 nan 8.280 nan 0.000 0.555 202 I N -0.788 119.818 120.570 0.061 0.000 2.315 202 I HA -0.277 3.893 4.170 -0.000 0.000 0.248 202 I C 2.305 178.474 176.117 0.087 0.000 1.117 202 I CA 1.711 63.064 61.300 0.088 0.000 1.404 202 I CB -0.276 37.782 38.000 0.097 0.000 1.071 202 I HN 0.217 nan 8.210 nan 0.000 0.419 203 S N -0.555 115.217 115.700 0.119 0.000 2.478 203 S HA 0.011 4.481 4.470 -0.000 0.000 0.222 203 S C 1.897 176.525 174.600 0.047 0.000 1.008 203 S CA 0.140 58.427 58.200 0.146 0.000 0.928 203 S CB -0.363 63.194 63.200 0.594 0.000 0.781 203 S HN 0.175 nan 8.310 nan 0.000 0.518 204 V N 1.942 121.873 119.914 0.028 0.000 2.295 204 V HA -0.132 3.988 4.120 -0.000 0.000 0.246 204 V C 2.619 178.748 176.094 0.059 0.000 1.049 204 V CA 1.756 64.081 62.300 0.042 0.000 1.024 204 V CB -0.668 31.163 31.823 0.013 0.000 0.648 204 V HN 0.465 nan 8.190 nan 0.000 0.447 205 V N -0.122 119.827 119.914 0.058 0.000 2.427 205 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 205 V C 2.451 178.462 176.094 -0.137 0.000 1.051 205 V CA 2.094 64.382 62.300 -0.020 0.000 1.048 205 V CB -0.976 30.845 31.823 -0.002 0.000 0.666 205 V HN 0.717 nan 8.190 nan 0.000 0.456 206 H N 1.001 119.903 119.070 -0.280 0.000 2.394 206 H HA -0.212 4.344 4.556 -0.000 0.000 0.297 206 H C 2.055 177.155 175.328 -0.380 0.000 1.113 206 H CA 2.276 58.034 56.048 -0.483 0.000 1.277 206 H CB 0.057 29.178 29.762 -1.069 0.000 1.370 206 H HN 0.402 nan 8.280 nan 0.000 0.506 207 N N 0.355 118.964 118.700 -0.152 0.000 2.333 207 N HA -0.009 4.731 4.740 -0.000 0.000 0.178 207 N C 2.353 177.899 175.510 0.061 0.000 1.018 207 N CA 0.703 53.756 53.050 0.005 0.000 0.882 207 N CB -0.145 38.443 38.487 0.168 0.000 0.984 207 N HN 0.417 nan 8.380 nan 0.000 0.434 208 I N 0.774 121.344 120.570 -0.000 0.000 2.163 208 I HA -0.250 3.920 4.170 -0.000 0.000 0.243 208 I C 2.480 178.466 176.117 -0.219 0.000 1.085 208 I CA 1.017 62.263 61.300 -0.091 0.000 1.347 208 I CB -0.176 37.789 38.000 -0.058 0.000 1.044 208 I HN 0.113 nan 8.210 nan 0.000 0.408 209 R N 1.216 121.541 120.500 -0.290 0.000 2.152 209 R HA -0.142 4.198 4.340 -0.000 0.000 0.232 209 R C 2.261 178.375 176.300 -0.310 0.000 1.117 209 R CA 1.333 57.235 56.100 -0.329 0.000 0.981 209 R CB -0.113 29.966 30.300 -0.368 0.000 0.870 209 R HN 0.368 nan 8.270 nan 0.000 0.451 210 A N 0.266 122.889 122.820 -0.329 0.000 1.897 210 A HA -0.116 4.204 4.320 -0.000 0.000 0.215 210 A C 2.130 179.630 177.584 -0.139 0.000 1.181 210 A CA 1.555 53.438 52.037 -0.256 0.000 0.620 210 A CB -0.461 18.407 19.000 -0.220 0.000 0.821 210 A HN 0.547 nan 8.150 nan 0.000 0.443 211 S N 0.372 115.999 115.700 -0.122 0.000 2.387 211 S HA 0.097 4.567 4.470 -0.000 0.000 0.226 211 S C 2.127 176.637 174.600 -0.150 0.000 1.026 211 S CA 1.061 59.186 58.200 -0.124 0.000 0.972 211 S CB -0.736 62.206 63.200 -0.430 0.000 0.814 211 S HN 0.885 nan 8.310 nan 0.000 0.477 212 A N 2.500 125.173 122.820 -0.244 0.000 1.958 212 A HA -0.213 4.107 4.320 -0.000 0.000 0.221 212 A C 2.193 179.692 177.584 -0.143 0.000 1.178 212 A CA 2.009 53.888 52.037 -0.264 0.000 0.642 212 A CB -0.675 18.179 19.000 -0.244 0.000 0.816 212 A HN 0.613 nan 8.150 nan 0.000 0.453 213 K N -1.133 119.153 120.400 -0.191 0.000 2.296 213 K HA 0.096 4.416 4.320 -0.000 0.000 0.200 213 K C 1.154 177.600 176.600 -0.257 0.000 1.048 213 K CA 0.660 56.780 56.287 -0.279 0.000 0.966 213 K CB 0.040 32.407 32.500 -0.221 0.000 0.754 213 K HN 0.373 nan 8.250 nan 0.000 0.466 214 I N 0.712 121.204 120.570 -0.129 0.000 3.603 214 I HA 0.091 4.261 4.170 -0.000 0.000 0.297 214 I C 0.305 176.435 176.117 0.022 0.000 1.269 214 I CA 0.682 61.914 61.300 -0.114 0.000 1.361 214 I CB -0.236 37.628 38.000 -0.227 0.000 1.063 214 I HN 0.025 nan 8.210 nan 0.000 0.448 215 L N 1.790 123.091 121.223 0.130 0.000 2.408 215 L HA 0.407 4.747 4.340 -0.000 0.000 0.268 215 L C -2.563 174.341 176.870 0.056 0.000 0.986 215 L CA -1.738 53.190 54.840 0.147 0.000 0.820 215 L CB 2.453 44.665 42.059 0.255 0.000 1.303 215 L HN -0.215 nan 8.230 nan 0.000 0.411 216 P HA 0.091 nan 4.420 nan 0.000 0.271 216 P C 0.410 177.500 177.300 -0.351 0.000 1.216 216 P CA -0.214 62.541 63.100 -0.574 0.000 0.776 216 P CB 1.034 32.535 31.700 -0.331 0.000 0.881 217 A N 2.991 125.530 122.820 -0.469 0.000 2.054 217 A HA -0.263 4.057 4.320 -0.000 0.000 0.223 217 A C 2.130 179.605 177.584 -0.181 0.000 1.169 217 A CA 2.606 54.383 52.037 -0.433 0.000 0.655 217 A CB -1.751 16.783 19.000 -0.776 0.000 0.812 217 A HN 0.649 nan 8.150 nan 0.000 0.462 218 S N -0.366 115.266 115.700 -0.114 0.000 2.345 218 S HA -0.139 4.331 4.470 -0.000 0.000 0.220 218 S C 1.830 176.434 174.600 0.007 0.000 1.031 218 S CA 1.354 59.558 58.200 0.007 0.000 0.996 218 S CB -0.991 62.209 63.200 -0.000 0.000 0.882 218 S HN 0.504 nan 8.310 nan 0.000 0.445 219 S N 1.226 116.941 115.700 0.026 0.000 2.504 219 S HA -0.043 4.427 4.470 -0.000 0.000 0.257 219 S C 0.492 175.120 174.600 0.046 0.000 0.986 219 S CA 1.084 59.323 58.200 0.064 0.000 0.965 219 S CB -0.570 62.698 63.200 0.113 0.000 0.744 219 S HN 0.571 nan 8.310 nan 0.000 0.523 220 F N 0.903 120.618 119.950 -0.392 0.000 2.668 220 F HA 0.363 4.890 4.527 -0.000 0.000 0.301 220 F C -0.590 174.624 175.800 -0.978 0.000 1.106 220 F CA -1.383 56.207 58.000 -0.683 0.000 1.289 220 F CB 0.049 38.539 39.000 -0.849 0.000 1.006 220 F HN 0.105 nan 8.300 nan 0.000 0.535 221 F N -1.310 118.717 119.950 0.129 0.000 2.774 221 F HA 0.181 4.708 4.527 -0.000 0.000 0.264 221 F C -0.949 174.878 175.800 0.044 0.000 0.832 221 F CA -1.807 56.227 58.000 0.057 0.000 1.175 221 F CB -1.029 38.003 39.000 0.054 0.000 1.409 221 F HN -0.197 nan 8.300 nan 0.000 0.798 222 E N 0.000 120.340 120.200 0.234 0.000 2.725 222 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 222 E CA 0.000 56.485 56.400 0.142 0.000 0.976 222 E CB 0.000 29.748 29.700 0.081 0.000 0.812 222 E HN 0.000 nan 8.360 nan 0.000 0.440