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 2r00_1_B DATA FIRST_RESID 4 DATA SEQUENCE QQFNVAIFGA TGAVGETMLE VLQEREFPVD ELFLLASERS EGKTYRFNGK DATA SEQUENCE TVRVQNVEEF DWSQVHIALF SAGGELSAKW APIAAEAGVV VIDNTSHFRY DATA SEQUENCE DYDIPLVVPE VNPEAIAEFR NRNIIANPNC STIQMLVALK PIYDAVGIER DATA SEQUENCE INVTTYQSVX XXXXXXXXXX XXXXXXXXXX XXXETNTFSQ QIAFNCIPQI DATA SEQUENCE DQFMDNGYTK EEMKMVWETQ KIFNDPSIMV NPTCVRVPVF YGHAEAVHVE DATA SEQUENCE TRAPIDAEQV MDMLEQTDGI ELFRGADFPT XXXXXXXXXH VLVGRVRNDI DATA SEQUENCE SHHSGINLWV VADNVRKGAA TNAVQIAELL VRDYF 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 175.744 176.000 -0.426 0.000 1.003 4 Q CA 0.000 55.631 55.803 -0.286 0.000 1.022 4 Q CB 0.000 28.562 28.738 -0.294 0.000 1.108 5 Q N 2.452 121.935 119.800 -0.529 0.000 2.348 5 Q HA 0.702 5.039 4.340 -0.005 0.000 0.271 5 Q C -1.014 174.565 176.000 -0.701 0.000 1.067 5 Q CA -0.706 54.844 55.803 -0.421 0.000 0.839 5 Q CB 1.826 30.474 28.738 -0.150 0.000 1.354 5 Q HN 0.560 nan 8.270 nan 0.000 0.447 6 F N 0.514 120.432 119.950 -0.053 0.000 2.551 6 F HA 0.343 4.867 4.527 -0.005 0.000 0.316 6 F C 0.053 175.998 175.800 0.241 0.000 1.089 6 F CA -1.124 56.843 58.000 -0.055 0.000 0.915 6 F CB 1.425 40.312 39.000 -0.189 0.000 1.186 6 F HN 0.324 nan 8.300 nan 0.000 0.456 7 N N 1.570 120.694 118.700 0.707 0.000 2.458 7 N HA 0.431 5.168 4.740 -0.005 0.000 0.270 7 N C -1.009 174.796 175.510 0.491 0.000 1.102 7 N CA -0.066 53.318 53.050 0.556 0.000 0.967 7 N CB 1.366 40.187 38.487 0.557 0.000 1.078 7 N HN 0.258 nan 8.380 nan 0.000 0.471 8 V N 0.993 121.126 119.914 0.365 0.000 2.540 8 V HA 0.772 4.889 4.120 -0.005 0.000 0.302 8 V C -0.031 176.205 176.094 0.237 0.000 1.035 8 V CA -1.056 61.384 62.300 0.233 0.000 0.873 8 V CB 1.569 33.432 31.823 0.066 0.000 0.992 8 V HN 0.715 nan 8.190 nan 0.000 0.428 9 A N 5.367 128.321 122.820 0.222 0.000 2.337 9 A HA 0.915 5.232 4.320 -0.005 0.000 0.329 9 A C -0.771 176.860 177.584 0.077 0.000 1.146 9 A CA -0.588 51.536 52.037 0.145 0.000 0.800 9 A CB 0.868 19.943 19.000 0.124 0.000 1.220 9 A HN 0.776 nan 8.150 nan 0.000 0.472 10 I N 2.135 122.689 120.570 -0.026 0.000 2.382 10 I HA 0.281 4.448 4.170 -0.005 0.000 0.286 10 I C -1.113 174.994 176.117 -0.015 0.000 1.002 10 I CA -0.291 60.995 61.300 -0.024 0.000 1.135 10 I CB 1.373 39.290 38.000 -0.139 0.000 1.288 10 I HN 0.642 nan 8.210 nan 0.000 0.448 11 F N 5.866 125.714 119.950 -0.171 0.000 2.404 11 F HA 0.661 5.185 4.527 -0.005 0.000 0.354 11 F C 0.819 176.448 175.800 -0.285 0.000 1.122 11 F CA -1.050 56.736 58.000 -0.356 0.000 1.080 11 F CB 1.128 39.692 39.000 -0.728 0.000 1.131 11 F HN 0.657 nan 8.300 nan 0.000 0.471 12 G N 4.109 112.549 108.800 -0.600 0.000 2.167 12 G HA2 -0.100 3.857 3.960 -0.005 0.000 0.194 12 G HA3 -0.100 3.857 3.960 -0.005 0.000 0.194 12 G C 0.773 175.506 174.900 -0.279 0.000 1.027 12 G CA 0.128 44.921 45.100 -0.511 0.000 0.717 12 G HN 1.308 nan 8.290 nan 0.000 0.501 13 A N -0.124 122.559 122.820 -0.228 0.000 1.972 13 A HA 0.154 4.471 4.320 -0.005 0.000 0.219 13 A C 2.529 179.968 177.584 -0.241 0.000 1.169 13 A CA 2.777 54.667 52.037 -0.244 0.000 0.635 13 A CB -0.565 18.304 19.000 -0.218 0.000 0.810 13 A HN 1.663 nan 8.150 nan 0.000 0.446 14 T N -3.003 111.492 114.554 -0.098 0.000 3.100 14 T HA 0.359 4.706 4.350 -0.005 0.000 0.253 14 T C 0.978 175.670 174.700 -0.013 0.000 1.118 14 T CA 0.430 62.550 62.100 0.033 0.000 1.058 14 T CB -0.241 68.674 68.868 0.079 0.000 0.953 14 T HN 0.426 nan 8.240 nan 0.000 0.515 15 G N 0.070 108.819 108.800 -0.086 0.000 2.572 15 G HA2 0.532 4.489 3.960 -0.005 0.000 0.261 15 G HA3 0.532 4.489 3.960 -0.005 0.000 0.261 15 G C 1.136 175.995 174.900 -0.068 0.000 1.197 15 G CA -0.330 44.723 45.100 -0.077 0.000 0.870 15 G HN 0.306 nan 8.290 nan 0.000 0.548 16 A N 0.004 122.796 122.820 -0.046 0.000 1.902 16 A HA -0.008 4.308 4.320 -0.005 0.000 0.217 16 A C 2.537 180.091 177.584 -0.051 0.000 1.181 16 A CA 1.920 53.937 52.037 -0.034 0.000 0.623 16 A CB -0.646 18.343 19.000 -0.019 0.000 0.818 16 A HN 0.557 nan 8.150 nan 0.000 0.443 17 V N 0.088 119.967 119.914 -0.058 0.000 2.295 17 V HA -0.196 3.920 4.120 -0.005 0.000 0.246 17 V C 2.860 178.902 176.094 -0.087 0.000 1.049 17 V CA 1.960 64.224 62.300 -0.061 0.000 1.024 17 V CB -1.632 30.159 31.823 -0.053 0.000 0.648 17 V HN 0.610 nan 8.190 nan 0.000 0.447 18 G N -0.321 108.409 108.800 -0.117 0.000 2.476 18 G HA2 -0.287 3.669 3.960 -0.005 0.000 0.218 18 G HA3 -0.287 3.669 3.960 -0.005 0.000 0.218 18 G C 1.453 176.230 174.900 -0.205 0.000 1.164 18 G CA 1.151 46.153 45.100 -0.164 0.000 0.768 18 G HN 0.602 nan 8.290 nan 0.000 0.560 19 E N -0.253 119.827 120.200 -0.199 0.000 2.106 19 E HA -0.083 4.264 4.350 -0.005 0.000 0.192 19 E C 2.789 179.322 176.600 -0.112 0.000 0.984 19 E CA 1.372 57.646 56.400 -0.210 0.000 0.806 19 E CB -0.239 29.394 29.700 -0.112 0.000 0.750 19 E HN 0.375 nan 8.360 nan 0.000 0.458 20 T N 1.530 116.040 114.554 -0.073 0.000 2.788 20 T HA -0.143 4.204 4.350 -0.005 0.000 0.268 20 T C 1.943 176.616 174.700 -0.045 0.000 1.044 20 T CA 1.151 63.227 62.100 -0.040 0.000 1.139 20 T CB -0.106 68.744 68.868 -0.030 0.000 0.867 20 T HN 0.156 nan 8.240 nan 0.000 0.454 21 M N 0.571 120.126 119.600 -0.075 0.000 2.117 21 M HA 0.016 4.492 4.480 -0.005 0.000 0.262 21 M C 2.423 178.671 176.300 -0.087 0.000 1.065 21 M CA 1.395 56.645 55.300 -0.083 0.000 1.114 21 M CB -0.842 31.695 32.600 -0.105 0.000 1.361 21 M HN 0.184 nan 8.290 nan 0.000 0.408 22 L N 0.780 121.930 121.223 -0.121 0.000 2.012 22 L HA -0.251 4.086 4.340 -0.005 0.000 0.210 22 L C 2.330 179.244 176.870 0.074 0.000 1.073 22 L CA 1.797 56.580 54.840 -0.094 0.000 0.748 22 L CB -0.230 41.725 42.059 -0.172 0.000 0.891 22 L HN 0.324 nan 8.230 nan 0.000 0.431 23 E N -1.023 119.202 120.200 0.042 0.000 2.110 23 E HA -0.214 4.133 4.350 -0.005 0.000 0.193 23 E C 2.132 178.779 176.600 0.077 0.000 0.988 23 E CA 1.479 57.923 56.400 0.074 0.000 0.804 23 E CB -0.071 29.655 29.700 0.043 0.000 0.745 23 E HN 0.401 nan 8.360 nan 0.000 0.458 24 V N 1.293 121.237 119.914 0.049 0.000 2.379 24 V HA -0.215 3.901 4.120 -0.005 0.000 0.245 24 V C 2.262 178.407 176.094 0.085 0.000 1.044 24 V CA 1.229 63.559 62.300 0.049 0.000 1.036 24 V CB -0.369 31.464 31.823 0.016 0.000 0.664 24 V HN 0.263 nan 8.190 nan 0.000 0.453 25 L N -0.229 121.053 121.223 0.098 0.000 2.042 25 L HA -0.289 4.048 4.340 -0.005 0.000 0.210 25 L C 2.651 179.705 176.870 0.307 0.000 1.076 25 L CA 2.143 57.097 54.840 0.191 0.000 0.749 25 L CB -0.508 41.647 42.059 0.159 0.000 0.893 25 L HN 0.430 nan 8.230 nan 0.000 0.432 26 Q N 0.130 120.108 119.800 0.297 0.000 2.046 26 Q HA -0.224 4.113 4.340 -0.005 0.000 0.200 26 Q C 2.043 178.073 176.000 0.051 0.000 0.975 26 Q CA 1.598 57.458 55.803 0.095 0.000 0.836 26 Q CB 0.048 28.813 28.738 0.044 0.000 0.896 26 Q HN 0.490 nan 8.270 nan 0.000 0.428 27 E N -0.113 120.128 120.200 0.068 0.000 2.153 27 E HA -0.149 4.198 4.350 -0.005 0.000 0.194 27 E C 1.774 178.408 176.600 0.057 0.000 0.988 27 E CA 0.714 57.143 56.400 0.048 0.000 0.811 27 E CB 0.097 29.825 29.700 0.047 0.000 0.746 27 E HN 0.258 nan 8.360 nan 0.000 0.466 28 R N 0.550 121.103 120.500 0.088 0.000 2.317 28 R HA 0.038 4.374 4.340 -0.005 0.000 0.208 28 R C -0.261 176.105 176.300 0.110 0.000 0.914 28 R CA 0.116 56.276 56.100 0.100 0.000 1.060 28 R CB 0.159 30.536 30.300 0.128 0.000 1.015 28 R HN 0.151 nan 8.270 nan 0.000 0.498 29 E N 0.326 120.585 120.200 0.098 0.000 2.360 29 E HA -0.250 4.096 4.350 -0.005 0.000 0.238 29 E C -0.755 175.915 176.600 0.118 0.000 1.186 29 E CA 0.228 56.672 56.400 0.073 0.000 0.719 29 E CB -1.593 28.120 29.700 0.022 0.000 1.236 29 E HN 0.244 nan 8.360 nan 0.000 0.386 30 F N 1.873 121.865 119.950 0.069 0.000 2.572 30 F HA 0.090 4.614 4.527 -0.005 0.000 0.370 30 F C -1.306 174.560 175.800 0.110 0.000 1.103 30 F CA -1.795 56.256 58.000 0.086 0.000 1.286 30 F CB 0.658 39.718 39.000 0.100 0.000 1.105 30 F HN -0.118 nan 8.300 nan 0.000 0.583 31 P HA 0.010 nan 4.420 nan 0.000 0.244 31 P C -0.830 176.543 177.300 0.121 0.000 1.723 31 P CA 0.231 63.258 63.100 -0.123 0.000 1.110 31 P CB -0.251 31.334 31.700 -0.191 0.000 1.972 32 V N 2.855 122.945 119.914 0.294 0.000 2.406 32 V HA 0.049 4.166 4.120 -0.005 0.000 0.272 32 V C 1.523 177.746 176.094 0.216 0.000 1.043 32 V CA 0.030 62.551 62.300 0.368 0.000 0.915 32 V CB 1.135 33.263 31.823 0.508 0.000 0.988 32 V HN 0.262 nan 8.190 nan 0.000 0.466 33 D N 3.795 124.297 120.400 0.169 0.000 2.083 33 D HA -0.031 4.606 4.640 -0.005 0.000 0.225 33 D C 0.671 177.028 176.300 0.096 0.000 0.974 33 D CA 1.069 55.132 54.000 0.104 0.000 0.906 33 D CB 0.399 41.258 40.800 0.097 0.000 1.028 33 D HN 0.661 nan 8.370 nan 0.000 0.446 34 E N -0.176 120.065 120.200 0.069 0.000 2.175 34 E HA 0.319 4.666 4.350 -0.005 0.000 0.278 34 E C -0.896 175.571 176.600 -0.222 0.000 0.969 34 E CA -0.771 55.543 56.400 -0.144 0.000 0.796 34 E CB 2.128 31.630 29.700 -0.329 0.000 1.104 34 E HN 0.124 nan 8.360 nan 0.000 0.395 35 L N 4.391 125.428 121.223 -0.309 0.000 2.264 35 L HA 0.393 4.730 4.340 -0.005 0.000 0.289 35 L C -1.475 175.091 176.870 -0.506 0.000 1.044 35 L CA -0.051 54.574 54.840 -0.358 0.000 0.807 35 L CB 0.146 41.874 42.059 -0.552 0.000 1.192 35 L HN 0.347 nan 8.230 nan 0.000 0.425 36 F N 5.611 125.494 119.950 -0.112 0.000 2.436 36 F HA 0.547 5.071 4.527 -0.005 0.000 0.340 36 F C -0.294 175.339 175.800 -0.279 0.000 1.113 36 F CA -0.593 57.303 58.000 -0.173 0.000 1.022 36 F CB 1.249 40.139 39.000 -0.185 0.000 1.128 36 F HN 0.197 nan 8.300 nan 0.000 0.466 37 L N 5.123 126.279 121.223 -0.112 0.000 2.305 37 L HA 0.599 4.936 4.340 -0.005 0.000 0.284 37 L C -0.867 175.880 176.870 -0.206 0.000 1.013 37 L CA -0.564 54.179 54.840 -0.162 0.000 0.819 37 L CB 1.445 43.434 42.059 -0.117 0.000 1.227 37 L HN 0.504 nan 8.230 nan 0.000 0.417 38 L N 3.109 124.196 121.223 -0.227 0.000 2.362 38 L HA 0.975 5.312 4.340 -0.005 0.000 0.271 38 L C -0.064 176.775 176.870 -0.053 0.000 1.002 38 L CA -0.350 54.344 54.840 -0.243 0.000 0.818 38 L CB 1.886 43.674 42.059 -0.451 0.000 1.298 38 L HN 0.790 nan 8.230 nan 0.000 0.420 39 A N 1.258 124.049 122.820 -0.048 0.000 2.765 39 A HA 0.782 5.099 4.320 -0.005 0.000 0.305 39 A C -0.532 177.060 177.584 0.014 0.000 1.229 39 A CA -0.075 51.953 52.037 -0.014 0.000 0.653 39 A CB 1.163 20.130 19.000 -0.055 0.000 1.375 39 A HN 0.665 nan 8.150 nan 0.000 0.540 40 S N -0.667 115.042 115.700 0.014 0.000 2.641 40 S HA 0.287 4.753 4.470 -0.005 0.000 0.261 40 S C 0.677 175.283 174.600 0.010 0.000 1.257 40 S CA 0.719 58.937 58.200 0.031 0.000 0.983 40 S CB 0.301 63.528 63.200 0.044 0.000 0.990 40 S HN 0.651 nan 8.310 nan 0.000 0.572 41 E N 0.828 121.041 120.200 0.022 0.000 2.114 41 E HA -0.239 4.108 4.350 -0.005 0.000 0.199 41 E C 2.669 179.274 176.600 0.008 0.000 1.008 41 E CA 1.830 58.239 56.400 0.015 0.000 0.810 41 E CB -0.663 29.052 29.700 0.026 0.000 0.739 41 E HN 0.763 nan 8.360 nan 0.000 0.456 42 R N 0.813 121.318 120.500 0.009 0.000 2.120 42 R HA -0.006 4.331 4.340 -0.005 0.000 0.234 42 R C 2.155 178.454 176.300 -0.001 0.000 1.123 42 R CA 1.788 57.890 56.100 0.004 0.000 0.975 42 R CB -1.077 29.226 30.300 0.005 0.000 0.866 42 R HN 0.086 nan 8.270 nan 0.000 0.446 43 S N 0.066 115.764 115.700 -0.003 0.000 2.575 43 S HA 0.068 4.535 4.470 -0.005 0.000 0.215 43 S C 0.415 175.014 174.600 -0.002 0.000 0.966 43 S CA -0.378 57.821 58.200 -0.001 0.000 0.911 43 S CB 0.095 63.296 63.200 0.002 0.000 0.780 43 S HN 0.765 nan 8.310 nan 0.000 0.514 44 E N 0.751 120.947 120.200 -0.006 0.000 2.415 44 E HA 0.296 4.643 4.350 -0.005 0.000 0.263 44 E C 1.131 177.726 176.600 -0.008 0.000 0.995 44 E CA 0.704 57.099 56.400 -0.008 0.000 0.915 44 E CB 0.126 29.821 29.700 -0.008 0.000 0.951 44 E HN 0.327 nan 8.360 nan 0.000 0.449 45 G N 3.792 112.588 108.800 -0.007 0.000 2.232 45 G HA2 -0.289 3.668 3.960 -0.005 0.000 0.226 45 G HA3 -0.289 3.668 3.960 -0.005 0.000 0.226 45 G C 0.308 175.190 174.900 -0.029 0.000 0.996 45 G CA 0.256 45.348 45.100 -0.013 0.000 0.626 45 G HN 0.568 nan 8.290 nan 0.000 0.509 46 K N 2.254 122.632 120.400 -0.036 0.000 2.414 46 K HA 0.515 4.832 4.320 -0.005 0.000 0.272 46 K C 0.755 177.293 176.600 -0.102 0.000 0.993 46 K CA 0.909 57.142 56.287 -0.090 0.000 0.964 46 K CB 0.393 32.840 32.500 -0.089 0.000 0.925 46 K HN 0.539 nan 8.250 nan 0.000 0.487 47 T N 0.611 115.040 114.554 -0.209 0.000 2.887 47 T HA 0.548 4.895 4.350 -0.005 0.000 0.288 47 T C -0.947 173.534 174.700 -0.366 0.000 1.021 47 T CA -0.739 61.266 62.100 -0.159 0.000 1.000 47 T CB 0.621 69.436 68.868 -0.089 0.000 1.034 47 T HN 0.389 nan 8.240 nan 0.000 0.467 48 Y N -0.187 120.112 120.300 -0.001 0.000 2.576 48 Y HA 0.635 5.181 4.550 -0.006 0.000 0.346 48 Y C 0.400 176.325 175.900 0.042 0.000 1.018 48 Y CA -1.493 56.616 58.100 0.015 0.000 1.050 48 Y CB 1.816 40.280 38.460 0.007 0.000 1.280 48 Y HN 0.394 nan 8.280 nan 0.000 0.474 49 R N 2.014 122.648 120.500 0.224 0.000 2.297 49 R HA 0.429 4.766 4.340 -0.005 0.000 0.308 49 R C -1.645 174.805 176.300 0.251 0.000 1.029 49 R CA -0.565 55.638 56.100 0.172 0.000 0.929 49 R CB 0.966 31.326 30.300 0.100 0.000 1.046 49 R HN 0.726 nan 8.270 nan 0.000 0.461 50 F N 2.954 122.928 119.950 0.039 0.000 2.588 50 F HA 0.193 4.716 4.527 -0.005 0.000 0.318 50 F C -0.206 175.602 175.800 0.013 0.000 1.155 50 F CA -0.699 57.314 58.000 0.022 0.000 0.967 50 F CB 1.226 40.230 39.000 0.007 0.000 1.236 50 F HN 0.534 nan 8.300 nan 0.000 0.455 51 N N 4.090 122.358 118.700 -0.720 0.000 2.710 51 N HA -0.204 4.533 4.740 -0.005 0.000 0.249 51 N C 0.750 176.114 175.510 -0.243 0.000 1.059 51 N CA 1.744 54.445 53.050 -0.582 0.000 0.720 51 N CB -1.153 36.828 38.487 -0.843 0.000 0.983 51 N HN 1.493 nan 8.380 nan 0.000 0.544 52 G N -1.633 107.086 108.800 -0.134 0.000 2.147 52 G HA2 -0.337 3.620 3.960 -0.005 0.000 0.244 52 G HA3 -0.337 3.620 3.960 -0.005 0.000 0.244 52 G C -0.077 174.807 174.900 -0.026 0.000 1.005 52 G CA 0.808 45.870 45.100 -0.063 0.000 0.713 52 G HN 0.575 nan 8.290 nan 0.000 0.515 53 K N -0.457 119.945 120.400 0.003 0.000 2.435 53 K HA 0.639 4.956 4.320 -0.005 0.000 0.251 53 K C -0.544 176.100 176.600 0.072 0.000 0.954 53 K CA -0.735 55.576 56.287 0.039 0.000 0.820 53 K CB 1.784 34.320 32.500 0.060 0.000 1.292 53 K HN 0.028 nan 8.250 nan 0.000 0.436 54 T N 1.588 116.174 114.554 0.053 0.000 2.744 54 T HA 0.324 4.670 4.350 -0.005 0.000 0.291 54 T C -0.612 174.122 174.700 0.057 0.000 0.957 54 T CA -0.556 61.578 62.100 0.055 0.000 1.002 54 T CB 0.605 69.488 68.868 0.025 0.000 0.919 54 T HN 0.151 nan 8.240 nan 0.000 0.468 55 V N 4.485 124.448 119.914 0.081 0.000 2.495 55 V HA 0.506 4.623 4.120 -0.005 0.000 0.298 55 V C 0.271 176.403 176.094 0.062 0.000 1.031 55 V CA -1.073 61.259 62.300 0.054 0.000 0.871 55 V CB 1.731 33.578 31.823 0.040 0.000 0.988 55 V HN 0.705 nan 8.190 nan 0.000 0.432 56 R N 3.111 123.630 120.500 0.032 0.000 2.312 56 R HA 0.601 4.938 4.340 -0.005 0.000 0.311 56 R C -0.878 175.443 176.300 0.034 0.000 1.004 56 R CA -0.482 55.638 56.100 0.032 0.000 0.902 56 R CB 1.550 31.860 30.300 0.017 0.000 1.073 56 R HN 0.569 nan 8.270 nan 0.000 0.457 57 V N 5.516 125.460 119.914 0.049 0.000 2.585 57 V HA 0.018 4.135 4.120 -0.005 0.000 0.296 57 V C 0.330 176.417 176.094 -0.012 0.000 1.035 57 V CA 0.303 62.617 62.300 0.024 0.000 1.084 57 V CB 0.977 32.838 31.823 0.065 0.000 0.953 57 V HN 0.823 nan 8.190 nan 0.000 0.483 58 Q N 3.540 123.306 119.800 -0.056 0.000 2.458 58 Q HA 0.491 4.827 4.340 -0.005 0.000 0.282 58 Q C -0.577 175.356 176.000 -0.112 0.000 1.106 58 Q CA -1.104 54.663 55.803 -0.061 0.000 0.814 58 Q CB 1.592 30.313 28.738 -0.028 0.000 1.425 58 Q HN 0.518 nan 8.270 nan 0.000 0.437 59 N N 0.609 119.260 118.700 -0.082 0.000 2.475 59 N HA -0.027 4.709 4.740 -0.005 0.000 0.267 59 N C 0.401 175.799 175.510 -0.187 0.000 1.169 59 N CA -0.003 52.991 53.050 -0.094 0.000 0.947 59 N CB 1.626 40.092 38.487 -0.036 0.000 1.061 59 N HN 0.616 nan 8.380 nan 0.000 0.466 60 V N 3.965 123.700 119.914 -0.298 0.000 2.490 60 V HA -0.126 3.991 4.120 -0.005 0.000 0.250 60 V C 1.668 177.487 176.094 -0.458 0.000 1.061 60 V CA 1.683 63.618 62.300 -0.608 0.000 1.064 60 V CB -0.351 30.845 31.823 -1.045 0.000 0.670 60 V HN 0.641 nan 8.190 nan 0.000 0.461 61 E N 0.295 120.406 120.200 -0.150 0.000 2.204 61 E HA -0.189 4.158 4.350 -0.005 0.000 0.195 61 E C 1.804 178.462 176.600 0.097 0.000 0.990 61 E CA 1.475 57.944 56.400 0.116 0.000 0.821 61 E CB -0.094 29.701 29.700 0.159 0.000 0.750 61 E HN 0.802 nan 8.360 nan 0.000 0.477 62 E N -0.416 119.792 120.200 0.014 0.000 2.481 62 E HA 0.064 4.411 4.350 -0.005 0.000 0.198 62 E C -0.068 176.515 176.600 -0.028 0.000 1.027 62 E CA -0.456 55.951 56.400 0.012 0.000 0.900 62 E CB 0.116 29.821 29.700 0.008 0.000 0.993 62 E HN -0.005 nan 8.360 nan 0.000 0.482 63 F N 2.791 122.566 119.950 -0.291 0.000 2.427 63 F HA 0.124 4.648 4.527 -0.005 0.000 0.352 63 F C 0.211 175.734 175.800 -0.461 0.000 1.100 63 F CA -1.140 56.570 58.000 -0.484 0.000 1.191 63 F CB 0.755 39.256 39.000 -0.832 0.000 1.128 63 F HN -0.235 nan 8.300 nan 0.000 0.533 64 D N 5.715 125.457 120.400 -1.098 0.000 2.365 64 D HA 0.024 4.661 4.640 -0.005 0.000 0.237 64 D C 0.328 175.910 176.300 -1.197 0.000 1.190 64 D CA -0.162 53.341 54.000 -0.827 0.000 0.867 64 D CB 0.210 40.692 40.800 -0.529 0.000 1.050 64 D HN 0.602 nan 8.370 nan 0.000 0.491 65 W N 2.037 122.994 121.300 -0.572 0.000 2.525 65 W HA -0.109 4.548 4.660 -0.006 0.000 0.259 65 W C 2.487 178.854 176.519 -0.253 0.000 1.253 65 W CA 0.680 57.838 57.345 -0.312 0.000 1.262 65 W CB -0.224 29.233 29.460 -0.005 0.000 1.122 65 W HN 0.489 nan 8.180 nan 0.000 0.607 66 S N -0.286 115.372 115.700 -0.070 0.000 2.500 66 S HA -0.207 4.260 4.470 -0.005 0.000 0.239 66 S C 1.487 176.012 174.600 -0.124 0.000 0.989 66 S CA 1.059 59.224 58.200 -0.059 0.000 0.951 66 S CB -0.394 62.772 63.200 -0.057 0.000 0.759 66 S HN 0.457 nan 8.310 nan 0.000 0.523 67 Q N 0.408 120.057 119.800 -0.252 0.000 2.230 67 Q HA 0.166 4.503 4.340 -0.005 0.000 0.202 67 Q C 0.831 176.764 176.000 -0.112 0.000 0.963 67 Q CA 0.920 56.584 55.803 -0.233 0.000 0.866 67 Q CB 0.072 28.504 28.738 -0.511 0.000 0.931 67 Q HN 0.597 nan 8.270 nan 0.000 0.452 68 V N -0.608 119.275 119.914 -0.053 0.000 2.547 68 V HA 0.125 4.242 4.120 -0.005 0.000 0.299 68 V C 0.130 176.261 176.094 0.061 0.000 1.040 68 V CA -0.352 62.014 62.300 0.111 0.000 0.913 68 V CB 1.589 33.583 31.823 0.285 0.000 0.992 68 V HN 0.195 nan 8.190 nan 0.000 0.449 69 H N 5.054 124.290 119.070 0.276 0.000 2.384 69 H HA 0.440 4.993 4.556 -0.005 0.000 0.300 69 H C 0.189 175.621 175.328 0.172 0.000 1.057 69 H CA 1.475 57.688 56.048 0.274 0.000 1.370 69 H CB 0.244 30.166 29.762 0.267 0.000 1.417 69 H HN 0.563 nan 8.280 nan 0.000 0.527 70 I N 0.218 120.928 120.570 0.234 0.000 2.582 70 I HA 0.551 4.718 4.170 -0.005 0.000 0.292 70 I C -0.970 175.230 176.117 0.139 0.000 1.066 70 I CA -1.082 60.273 61.300 0.092 0.000 1.053 70 I CB 2.380 40.342 38.000 -0.063 0.000 1.241 70 I HN 0.068 nan 8.210 nan 0.000 0.421 71 A N 6.892 129.787 122.820 0.126 0.000 2.365 71 A HA 0.895 5.212 4.320 -0.005 0.000 0.318 71 A C -1.149 176.540 177.584 0.174 0.000 1.091 71 A CA -0.510 51.673 52.037 0.243 0.000 0.763 71 A CB 1.225 20.535 19.000 0.518 0.000 1.248 71 A HN 0.662 nan 8.150 nan 0.000 0.442 72 L N 2.219 123.580 121.223 0.230 0.000 2.298 72 L HA 0.521 4.858 4.340 -0.005 0.000 0.284 72 L C -1.302 175.820 176.870 0.420 0.000 1.013 72 L CA -0.330 54.623 54.840 0.189 0.000 0.824 72 L CB 1.050 43.120 42.059 0.019 0.000 1.221 72 L HN 0.565 nan 8.230 nan 0.000 0.418 73 F N 1.496 121.495 119.950 0.082 0.000 2.436 73 F HA 0.458 4.982 4.527 -0.005 0.000 0.340 73 F C 0.685 176.504 175.800 0.033 0.000 1.113 73 F CA -0.822 57.260 58.000 0.136 0.000 1.022 73 F CB 1.983 41.118 39.000 0.225 0.000 1.128 73 F HN 0.322 nan 8.300 nan 0.000 0.466 74 S N 2.037 117.757 115.700 0.033 0.000 2.630 74 S HA 0.524 4.991 4.470 -0.005 0.000 0.173 74 S C -0.059 174.430 174.600 -0.184 0.000 1.048 74 S CA 0.120 58.298 58.200 -0.037 0.000 1.172 74 S CB -0.195 62.985 63.200 -0.033 0.000 1.638 74 S HN 0.708 nan 8.310 nan 0.000 0.429 75 A N 1.007 123.652 122.820 -0.292 0.000 2.564 75 A HA 0.757 5.074 4.320 -0.005 0.000 0.279 75 A C 0.992 178.458 177.584 -0.197 0.000 1.232 75 A CA 0.088 51.877 52.037 -0.412 0.000 0.950 75 A CB -0.380 18.015 19.000 -1.007 0.000 1.138 75 A HN 1.682 nan 8.150 nan 0.000 0.526 76 G N -1.893 106.860 108.800 -0.078 0.000 2.675 76 G HA2 0.246 4.203 3.960 -0.005 0.000 0.686 76 G HA3 0.246 4.203 3.960 -0.005 0.000 0.686 76 G C 0.828 175.745 174.900 0.027 0.000 1.215 76 G CA -0.338 44.752 45.100 -0.018 0.000 0.777 76 G HN 1.134 nan 8.290 nan 0.000 0.638 77 G N 0.422 109.240 108.800 0.030 0.000 2.440 77 G HA2 -0.088 3.869 3.960 -0.005 0.000 0.218 77 G HA3 -0.088 3.869 3.960 -0.005 0.000 0.218 77 G C 1.567 176.392 174.900 -0.125 0.000 1.154 77 G CA 1.915 47.020 45.100 0.009 0.000 0.767 77 G HN 1.303 nan 8.290 nan 0.000 0.552 78 E N 0.896 121.055 120.200 -0.068 0.000 2.150 78 E HA -0.050 4.297 4.350 -0.005 0.000 0.193 78 E C 2.419 179.009 176.600 -0.018 0.000 0.985 78 E CA 0.610 56.954 56.400 -0.093 0.000 0.814 78 E CB -0.583 29.100 29.700 -0.028 0.000 0.752 78 E HN 0.476 nan 8.360 nan 0.000 0.466 79 L N 0.914 122.199 121.223 0.104 0.000 2.179 79 L HA -0.025 4.311 4.340 -0.005 0.000 0.208 79 L C 2.607 179.769 176.870 0.486 0.000 1.096 79 L CA 0.900 55.943 54.840 0.338 0.000 0.779 79 L CB -0.194 42.079 42.059 0.357 0.000 0.922 79 L HN 0.062 nan 8.230 nan 0.000 0.443 80 S N 0.025 115.943 115.700 0.363 0.000 2.368 80 S HA -0.107 4.360 4.470 -0.005 0.000 0.224 80 S C 2.219 177.046 174.600 0.377 0.000 1.029 80 S CA 1.096 59.645 58.200 0.582 0.000 0.988 80 S CB -0.147 63.368 63.200 0.525 0.000 0.838 80 S HN 0.475 nan 8.310 nan 0.000 0.462 81 A N 1.615 124.347 122.820 -0.147 0.000 1.940 81 A HA -0.173 4.144 4.320 -0.005 0.000 0.219 81 A C 2.019 179.591 177.584 -0.021 0.000 1.176 81 A CA 1.862 53.700 52.037 -0.333 0.000 0.631 81 A CB -0.439 18.109 19.000 -0.753 0.000 0.814 81 A HN 0.477 nan 8.150 nan 0.000 0.446 82 K N -1.769 118.608 120.400 -0.038 0.000 2.007 82 K HA -0.135 4.182 4.320 -0.005 0.000 0.206 82 K C 1.787 178.216 176.600 -0.285 0.000 1.047 82 K CA 1.437 57.591 56.287 -0.222 0.000 0.937 82 K CB -0.249 32.031 32.500 -0.367 0.000 0.718 82 K HN 0.625 nan 8.250 nan 0.000 0.438 83 W N 0.276 121.668 121.300 0.154 0.000 2.640 83 W HA 0.195 4.852 4.660 -0.006 0.000 0.268 83 W C 2.159 178.709 176.519 0.051 0.000 1.263 83 W CA 0.376 57.759 57.345 0.063 0.000 1.344 83 W CB 0.061 29.462 29.460 -0.098 0.000 1.093 83 W HN 0.197 nan 8.180 nan 0.000 0.603 84 A N 1.278 124.343 122.820 0.408 0.000 1.877 84 A HA -0.147 4.170 4.320 -0.005 0.000 0.216 84 A C -0.318 177.162 177.584 -0.173 0.000 1.186 84 A CA 1.674 53.685 52.037 -0.045 0.000 0.620 84 A CB -1.941 16.983 19.000 -0.127 0.000 0.822 84 A HN 0.078 nan 8.150 nan 0.000 0.443 85 P HA -0.084 nan 4.420 nan 0.000 0.220 85 P C 1.264 178.475 177.300 -0.148 0.000 1.148 85 P CA 0.792 63.827 63.100 -0.108 0.000 0.803 85 P CB -0.083 31.599 31.700 -0.030 0.000 0.782 86 I N -0.624 119.840 120.570 -0.177 0.000 2.202 86 I HA -0.212 3.955 4.170 -0.005 0.000 0.242 86 I C 2.359 178.256 176.117 -0.367 0.000 1.091 86 I CA 1.402 62.575 61.300 -0.211 0.000 1.368 86 I CB -0.844 37.061 38.000 -0.158 0.000 1.058 86 I HN -0.087 nan 8.210 nan 0.000 0.410 87 A N 0.833 123.264 122.820 -0.648 0.000 1.877 87 A HA -0.185 4.131 4.320 -0.005 0.000 0.216 87 A C 2.546 179.956 177.584 -0.289 0.000 1.186 87 A CA 1.935 53.523 52.037 -0.749 0.000 0.620 87 A CB -0.949 17.478 19.000 -0.955 0.000 0.822 87 A HN 0.430 nan 8.150 nan 0.000 0.443 88 A N -0.188 122.479 122.820 -0.254 0.000 1.908 88 A HA -0.211 4.105 4.320 -0.005 0.000 0.218 88 A C 1.975 179.503 177.584 -0.093 0.000 1.181 88 A CA 2.189 54.132 52.037 -0.156 0.000 0.627 88 A CB -0.560 18.330 19.000 -0.183 0.000 0.818 88 A HN 0.654 nan 8.150 nan 0.000 0.445 89 E N 0.122 120.261 120.200 -0.101 0.000 2.153 89 E HA -0.043 4.304 4.350 -0.005 0.000 0.194 89 E C 1.697 178.280 176.600 -0.028 0.000 0.988 89 E CA 1.296 57.661 56.400 -0.059 0.000 0.811 89 E CB -0.338 29.326 29.700 -0.060 0.000 0.746 89 E HN 0.494 nan 8.360 nan 0.000 0.466 90 A N -0.507 122.299 122.820 -0.024 0.000 2.235 90 A HA 0.307 4.624 4.320 -0.005 0.000 0.208 90 A C 1.726 179.335 177.584 0.042 0.000 1.172 90 A CA 0.855 52.910 52.037 0.030 0.000 0.786 90 A CB -0.650 18.409 19.000 0.099 0.000 0.804 90 A HN 0.546 nan 8.150 nan 0.000 0.479 91 G N -1.797 107.020 108.800 0.028 0.000 2.157 91 G HA2 -0.186 3.771 3.960 -0.005 0.000 0.239 91 G HA3 -0.186 3.771 3.960 -0.005 0.000 0.239 91 G C 0.127 175.085 174.900 0.098 0.000 0.982 91 G CA 0.039 45.173 45.100 0.057 0.000 0.650 91 G HN 0.757 nan 8.290 nan 0.000 0.527 92 V N 1.094 121.057 119.914 0.081 0.000 2.583 92 V HA 0.451 4.568 4.120 -0.005 0.000 0.287 92 V C 1.069 177.197 176.094 0.057 0.000 1.051 92 V CA -0.543 61.826 62.300 0.114 0.000 1.010 92 V CB 1.794 33.701 31.823 0.141 0.000 0.988 92 V HN 0.263 nan 8.190 nan 0.000 0.478 93 V N 5.949 125.917 119.914 0.091 0.000 2.408 93 V HA 0.206 4.323 4.120 -0.005 0.000 0.267 93 V C 0.147 176.181 176.094 -0.099 0.000 1.047 93 V CA -0.323 61.971 62.300 -0.011 0.000 0.937 93 V CB 1.207 32.987 31.823 -0.072 0.000 0.999 93 V HN 0.610 nan 8.190 nan 0.000 0.472 94 V N 7.084 126.872 119.914 -0.210 0.000 2.432 94 V HA 0.409 4.526 4.120 -0.005 0.000 0.275 94 V C 0.093 176.011 176.094 -0.292 0.000 1.043 94 V CA -0.299 61.784 62.300 -0.361 0.000 0.925 94 V CB 1.471 32.877 31.823 -0.694 0.000 0.985 94 V HN 0.663 nan 8.190 nan 0.000 0.466 95 I N 4.128 124.571 120.570 -0.212 0.000 2.328 95 I HA 0.310 4.477 4.170 -0.005 0.000 0.287 95 I C -0.392 175.680 176.117 -0.075 0.000 1.012 95 I CA -0.232 60.986 61.300 -0.137 0.000 1.195 95 I CB 1.327 39.265 38.000 -0.105 0.000 1.350 95 I HN 0.560 nan 8.210 nan 0.000 0.464 96 D N 5.299 125.670 120.400 -0.049 0.000 2.274 96 D HA 0.082 4.719 4.640 -0.005 0.000 0.239 96 D C 0.750 177.116 176.300 0.111 0.000 1.104 96 D CA -0.050 54.006 54.000 0.094 0.000 0.840 96 D CB 0.959 41.873 40.800 0.189 0.000 1.100 96 D HN 0.430 nan 8.370 nan 0.000 0.477 97 N N 2.594 121.374 118.700 0.133 0.000 2.457 97 N HA -0.087 4.650 4.740 -0.005 0.000 0.180 97 N C 0.379 175.938 175.510 0.080 0.000 1.050 97 N CA 0.318 53.414 53.050 0.077 0.000 0.906 97 N CB 0.287 38.804 38.487 0.050 0.000 0.968 97 N HN 0.609 nan 8.380 nan 0.000 0.445 98 T N -1.592 113.040 114.554 0.130 0.000 2.754 98 T HA 0.072 4.419 4.350 -0.005 0.000 0.286 98 T C 1.427 176.195 174.700 0.113 0.000 0.997 98 T CA -0.117 62.055 62.100 0.120 0.000 0.982 98 T CB 1.266 70.223 68.868 0.147 0.000 1.027 98 T HN 0.096 nan 8.240 nan 0.000 0.529 99 S N -0.945 114.828 115.700 0.121 0.000 2.607 99 S HA -0.079 4.387 4.470 -0.005 0.000 0.224 99 S C 1.691 176.373 174.600 0.137 0.000 0.969 99 S CA 0.754 59.040 58.200 0.143 0.000 0.927 99 S CB -0.981 62.365 63.200 0.243 0.000 0.772 99 S HN 0.937 nan 8.310 nan 0.000 0.533 100 H N 1.093 120.163 119.070 0.000 0.000 2.321 100 H HA 0.015 4.567 4.556 -0.005 0.000 0.300 100 H C 0.807 175.987 175.328 -0.247 0.000 1.087 100 H CA 2.079 58.027 56.048 -0.166 0.000 1.319 100 H CB -0.291 29.239 29.762 -0.386 0.000 1.379 100 H HN 0.527 nan 8.280 nan 0.000 0.501 101 F N -0.415 119.525 119.950 -0.017 0.000 2.727 101 F HA 0.272 4.796 4.527 -0.005 0.000 0.302 101 F C 2.087 177.762 175.800 -0.208 0.000 1.097 101 F CA -0.062 57.877 58.000 -0.101 0.000 1.330 101 F CB 0.097 39.090 39.000 -0.012 0.000 1.084 101 F HN 0.014 nan 8.300 nan 0.000 0.578 102 R N -0.565 119.779 120.500 -0.261 0.000 2.127 102 R HA -0.167 4.170 4.340 -0.005 0.000 0.238 102 R C 0.849 176.756 176.300 -0.656 0.000 1.134 102 R CA 1.600 57.342 56.100 -0.596 0.000 0.975 102 R CB -0.396 29.289 30.300 -1.025 0.000 0.865 102 R HN 0.370 nan 8.270 nan 0.000 0.447 103 Y N -0.031 120.280 120.300 0.019 0.000 2.458 103 Y HA 0.172 4.719 4.550 -0.005 0.000 0.256 103 Y C -0.080 175.805 175.900 -0.026 0.000 1.159 103 Y CA -0.841 57.250 58.100 -0.016 0.000 1.261 103 Y CB 0.235 38.658 38.460 -0.062 0.000 1.119 103 Y HN -0.166 nan 8.280 nan 0.000 0.524 104 D N 0.218 120.654 120.400 0.060 0.000 2.383 104 D HA -0.079 4.557 4.640 -0.005 0.000 0.252 104 D C 0.807 177.151 176.300 0.072 0.000 1.166 104 D CA 0.069 54.117 54.000 0.078 0.000 0.879 104 D CB 0.600 41.462 40.800 0.104 0.000 1.164 104 D HN 0.192 nan 8.370 nan 0.000 0.462 105 Y N 2.198 122.491 120.300 -0.011 0.000 2.274 105 Y HA -0.227 4.320 4.550 -0.005 0.000 0.290 105 Y C 1.395 177.283 175.900 -0.021 0.000 1.145 105 Y CA 1.614 59.703 58.100 -0.018 0.000 1.203 105 Y CB 0.263 38.710 38.460 -0.023 0.000 0.984 105 Y HN 0.363 nan 8.280 nan 0.000 0.533 106 D N -0.805 119.605 120.400 0.017 0.000 2.328 106 D HA 0.070 4.707 4.640 -0.005 0.000 0.221 106 D C 0.003 176.246 176.300 -0.094 0.000 1.072 106 D CA 0.332 54.302 54.000 -0.051 0.000 0.850 106 D CB -0.475 40.337 40.800 0.019 0.000 0.922 106 D HN 0.303 nan 8.370 nan 0.000 0.516 107 I N 1.682 122.196 120.570 -0.093 0.000 2.406 107 I HA 0.272 4.438 4.170 -0.005 0.000 0.290 107 I C -2.441 173.608 176.117 -0.114 0.000 0.999 107 I CA -2.513 58.729 61.300 -0.096 0.000 1.124 107 I CB 2.562 40.525 38.000 -0.061 0.000 1.289 107 I HN -0.283 nan 8.210 nan 0.000 0.441 108 P HA 0.181 nan 4.420 nan 0.000 0.278 108 P C -1.040 176.203 177.300 -0.094 0.000 1.238 108 P CA -0.493 62.546 63.100 -0.102 0.000 0.794 108 P CB 1.581 33.234 31.700 -0.078 0.000 0.955 109 L N 4.386 125.550 121.223 -0.098 0.000 2.318 109 L HA 0.389 4.726 4.340 -0.005 0.000 0.277 109 L C -1.095 175.723 176.870 -0.086 0.000 1.008 109 L CA -0.544 54.236 54.840 -0.100 0.000 0.846 109 L CB 1.154 43.140 42.059 -0.122 0.000 1.220 109 L HN 0.052 nan 8.230 nan 0.000 0.423 110 V N 5.628 125.497 119.914 -0.075 0.000 2.448 110 V HA 0.531 4.647 4.120 -0.005 0.000 0.295 110 V C -0.451 175.607 176.094 -0.060 0.000 1.025 110 V CA -0.719 61.544 62.300 -0.061 0.000 0.859 110 V CB 1.894 33.690 31.823 -0.044 0.000 0.988 110 V HN 0.419 nan 8.190 nan 0.000 0.431 111 V N 7.359 127.234 119.914 -0.065 0.000 2.326 111 V HA 0.274 4.391 4.120 -0.005 0.000 0.281 111 V C -1.637 174.440 176.094 -0.028 0.000 1.015 111 V CA -1.463 60.803 62.300 -0.056 0.000 0.823 111 V CB 1.745 33.514 31.823 -0.091 0.000 1.009 111 V HN 0.689 nan 8.190 nan 0.000 0.436 112 P HA -0.155 nan 4.420 nan 0.000 0.217 112 P C 1.171 178.486 177.300 0.024 0.000 1.148 112 P CA 1.105 64.214 63.100 0.015 0.000 0.828 112 P CB 0.424 32.138 31.700 0.023 0.000 0.783 113 E N -1.513 118.697 120.200 0.018 0.000 2.347 113 E HA -0.064 4.283 4.350 -0.005 0.000 0.196 113 E C 1.640 178.263 176.600 0.039 0.000 1.008 113 E CA 0.705 57.124 56.400 0.031 0.000 0.852 113 E CB -0.375 29.344 29.700 0.031 0.000 0.783 113 E HN 0.145 nan 8.360 nan 0.000 0.505 114 V N 0.789 120.712 119.914 0.015 0.000 2.840 114 V HA 0.038 4.155 4.120 -0.005 0.000 0.234 114 V C 0.483 176.597 176.094 0.034 0.000 1.159 114 V CA 0.786 63.098 62.300 0.020 0.000 1.194 114 V CB -0.012 31.762 31.823 -0.082 0.000 0.971 114 V HN 0.319 nan 8.190 nan 0.000 0.494 115 N N 0.677 119.379 118.700 0.004 0.000 2.696 115 N HA 0.174 4.911 4.740 -0.005 0.000 0.308 115 N C -2.013 173.513 175.510 0.027 0.000 1.915 115 N CA -1.546 51.516 53.050 0.019 0.000 0.906 115 N CB 0.687 39.170 38.487 -0.008 0.000 1.284 115 N HN 0.253 nan 8.380 nan 0.000 0.488 116 P HA -0.124 nan 4.420 nan 0.000 0.222 116 P C 0.500 177.857 177.300 0.095 0.000 1.147 116 P CA 1.198 64.337 63.100 0.066 0.000 0.790 116 P CB 0.455 32.199 31.700 0.074 0.000 0.780 117 E N 1.177 121.427 120.200 0.084 0.000 2.160 117 E HA -0.141 4.206 4.350 -0.005 0.000 0.195 117 E C 2.226 178.878 176.600 0.087 0.000 0.991 117 E CA 1.568 58.026 56.400 0.097 0.000 0.810 117 E CB -1.386 28.356 29.700 0.070 0.000 0.742 117 E HN 0.268 nan 8.360 nan 0.000 0.466 118 A N 0.770 123.617 122.820 0.045 0.000 2.121 118 A HA -0.068 4.249 4.320 -0.005 0.000 0.218 118 A C 2.116 179.703 177.584 0.005 0.000 1.154 118 A CA 0.683 52.724 52.037 0.006 0.000 0.679 118 A CB -0.664 18.321 19.000 -0.025 0.000 0.795 118 A HN 0.228 nan 8.150 nan 0.000 0.458 119 I N -0.104 120.485 120.570 0.032 0.000 2.315 119 I HA -0.353 3.814 4.170 -0.005 0.000 0.251 119 I C 2.892 178.992 176.117 -0.027 0.000 1.125 119 I CA 0.933 62.226 61.300 -0.010 0.000 1.392 119 I CB -0.346 37.644 38.000 -0.018 0.000 1.065 119 I HN 0.389 nan 8.210 nan 0.000 0.424 120 A N 0.785 123.634 122.820 0.050 0.000 1.997 120 A HA -0.249 4.068 4.320 -0.005 0.000 0.221 120 A C 2.035 179.532 177.584 -0.144 0.000 1.172 120 A CA 1.862 53.924 52.037 0.041 0.000 0.645 120 A CB -0.603 18.480 19.000 0.138 0.000 0.813 120 A HN 0.558 nan 8.150 nan 0.000 0.454 121 E N -0.327 119.812 120.200 -0.103 0.000 2.516 121 E HA -0.087 4.260 4.350 -0.005 0.000 0.199 121 E C 1.359 177.858 176.600 -0.168 0.000 1.069 121 E CA 0.712 57.021 56.400 -0.150 0.000 0.876 121 E CB -0.421 29.205 29.700 -0.123 0.000 0.843 121 E HN 0.952 nan 8.360 nan 0.000 0.530 122 F N 1.496 121.329 119.950 -0.195 0.000 2.250 122 F HA -0.079 4.445 4.527 -0.005 0.000 0.301 122 F C 1.853 177.555 175.800 -0.163 0.000 1.077 122 F CA 0.773 58.654 58.000 -0.198 0.000 1.348 122 F CB -0.302 38.555 39.000 -0.239 0.000 1.040 122 F HN -0.188 nan 8.300 nan 0.000 0.509 123 R N 0.792 120.715 120.500 -0.962 0.000 2.237 123 R HA -0.094 4.242 4.340 -0.005 0.000 0.219 123 R C 1.483 177.594 176.300 -0.314 0.000 1.080 123 R CA 0.935 56.605 56.100 -0.718 0.000 0.995 123 R CB -0.791 29.088 30.300 -0.701 0.000 0.875 123 R HN 0.388 nan 8.270 nan 0.000 0.462 124 N N 1.229 119.787 118.700 -0.237 0.000 2.043 124 N HA -0.150 4.587 4.740 -0.005 0.000 0.193 124 N C 1.026 176.465 175.510 -0.117 0.000 1.037 124 N CA 1.441 54.404 53.050 -0.145 0.000 0.851 124 N CB 0.005 38.423 38.487 -0.116 0.000 1.027 124 N HN 0.224 nan 8.380 nan 0.000 0.422 125 R N -0.921 119.507 120.500 -0.120 0.000 2.527 125 R HA 0.210 4.547 4.340 -0.005 0.000 0.402 125 R C -0.575 175.649 176.300 -0.127 0.000 0.933 125 R CA -0.290 55.737 56.100 -0.121 0.000 1.171 125 R CB 0.484 30.700 30.300 -0.140 0.000 1.612 125 R HN -0.028 nan 8.270 nan 0.000 0.546 126 N N 0.944 119.608 118.700 -0.059 0.000 2.725 126 N HA -0.187 4.550 4.740 -0.005 0.000 0.249 126 N C -1.019 174.432 175.510 -0.099 0.000 1.103 126 N CA 1.269 54.332 53.050 0.021 0.000 0.707 126 N CB -0.885 37.608 38.487 0.009 0.000 1.043 126 N HN 0.358 nan 8.380 nan 0.000 0.553 127 I N 0.394 120.873 120.570 -0.152 0.000 2.533 127 I HA 0.466 4.633 4.170 -0.005 0.000 0.290 127 I C -0.013 175.997 176.117 -0.180 0.000 1.056 127 I CA -0.669 60.464 61.300 -0.279 0.000 1.057 127 I CB 1.910 39.583 38.000 -0.546 0.000 1.240 127 I HN -0.142 nan 8.210 nan 0.000 0.423 128 I N 4.561 125.030 120.570 -0.168 0.000 2.509 128 I HA 0.624 4.791 4.170 -0.005 0.000 0.293 128 I C -0.038 176.018 176.117 -0.102 0.000 1.020 128 I CA -0.633 60.598 61.300 -0.115 0.000 1.088 128 I CB 2.130 40.067 38.000 -0.105 0.000 1.267 128 I HN 0.596 nan 8.210 nan 0.000 0.430 129 A N 5.334 128.110 122.820 -0.073 0.000 2.290 129 A HA 0.383 4.700 4.320 -0.005 0.000 0.310 129 A C -0.418 177.135 177.584 -0.053 0.000 1.202 129 A CA -0.560 51.453 52.037 -0.040 0.000 0.837 129 A CB 0.444 19.417 19.000 -0.045 0.000 1.139 129 A HN 0.830 nan 8.150 nan 0.000 0.509 130 N N 3.065 121.747 118.700 -0.030 0.000 2.444 130 N HA 0.325 5.062 4.740 -0.005 0.000 0.271 130 N C -2.630 172.857 175.510 -0.039 0.000 1.069 130 N CA -1.471 51.558 53.050 -0.034 0.000 0.965 130 N CB 1.160 39.636 38.487 -0.018 0.000 1.092 130 N HN 0.296 nan 8.380 nan 0.000 0.476 131 P HA -0.004 nan 4.420 nan 0.000 0.273 131 P C -0.501 176.783 177.300 -0.027 0.000 1.250 131 P CA -0.423 62.647 63.100 -0.051 0.000 0.793 131 P CB 0.507 32.170 31.700 -0.063 0.000 1.011 132 N N 0.674 119.367 118.700 -0.011 0.000 2.454 132 N HA -0.072 4.665 4.740 -0.005 0.000 0.254 132 N C 1.269 176.764 175.510 -0.025 0.000 1.228 132 N CA -0.079 52.968 53.050 -0.005 0.000 0.900 132 N CB 0.464 38.962 38.487 0.017 0.000 1.089 132 N HN 0.553 nan 8.380 nan 0.000 0.449 133 C N 1.945 121.219 119.300 -0.044 0.000 2.403 133 C HA -0.098 4.359 4.460 -0.005 0.000 0.277 133 C C 2.617 177.572 174.990 -0.059 0.000 1.248 133 C CA 0.832 59.809 59.018 -0.068 0.000 1.762 133 C CB -1.355 26.316 27.740 -0.114 0.000 2.014 133 C HN 0.709 nan 8.230 nan 0.000 0.486 134 S N 0.923 116.597 115.700 -0.042 0.000 2.387 134 S HA -0.101 4.365 4.470 -0.005 0.000 0.226 134 S C 1.941 176.566 174.600 0.042 0.000 1.026 134 S CA 1.893 60.129 58.200 0.061 0.000 0.972 134 S CB -0.618 62.662 63.200 0.134 0.000 0.814 134 S HN 0.800 nan 8.310 nan 0.000 0.477 135 T N 2.858 117.414 114.554 0.003 0.000 2.777 135 T HA 0.037 4.384 4.350 -0.005 0.000 0.266 135 T C 1.742 176.415 174.700 -0.044 0.000 1.040 135 T CA 1.009 63.094 62.100 -0.025 0.000 1.141 135 T CB -0.413 68.435 68.868 -0.034 0.000 0.868 135 T HN 0.300 nan 8.240 nan 0.000 0.444 136 I N 1.120 121.668 120.570 -0.037 0.000 2.099 136 I HA -0.292 3.874 4.170 -0.005 0.000 0.239 136 I C 2.887 178.997 176.117 -0.012 0.000 1.066 136 I CA 1.661 62.939 61.300 -0.038 0.000 1.324 136 I CB -0.552 37.431 38.000 -0.028 0.000 1.037 136 I HN 0.300 nan 8.210 nan 0.000 0.401 137 Q N 0.762 120.574 119.800 0.019 0.000 2.118 137 Q HA -0.318 4.019 4.340 -0.005 0.000 0.211 137 Q C 2.351 178.381 176.000 0.051 0.000 0.998 137 Q CA 2.589 58.426 55.803 0.057 0.000 0.872 137 Q CB -0.201 28.605 28.738 0.112 0.000 0.925 137 Q HN 0.513 nan 8.270 nan 0.000 0.414 138 M N -0.278 119.342 119.600 0.034 0.000 2.156 138 M HA -0.118 4.359 4.480 -0.005 0.000 0.264 138 M C 1.787 178.099 176.300 0.020 0.000 1.067 138 M CA 1.232 56.549 55.300 0.028 0.000 1.131 138 M CB 0.113 32.721 32.600 0.014 0.000 1.368 138 M HN 0.323 nan 8.290 nan 0.000 0.416 139 L N -0.004 121.197 121.223 -0.037 0.000 2.156 139 L HA -0.101 4.236 4.340 -0.005 0.000 0.208 139 L C 2.513 179.375 176.870 -0.014 0.000 1.095 139 L CA 0.807 55.589 54.840 -0.097 0.000 0.770 139 L CB -0.833 41.049 42.059 -0.295 0.000 0.914 139 L HN 0.362 nan 8.230 nan 0.000 0.439 140 V N -2.498 117.419 119.914 0.005 0.000 2.427 140 V HA -0.153 3.964 4.120 -0.005 0.000 0.248 140 V C 2.547 178.683 176.094 0.070 0.000 1.051 140 V CA 1.574 63.897 62.300 0.038 0.000 1.048 140 V CB -1.079 30.765 31.823 0.036 0.000 0.666 140 V HN 0.278 nan 8.190 nan 0.000 0.456 141 A N 0.506 123.370 122.820 0.074 0.000 1.929 141 A HA 0.148 4.464 4.320 -0.005 0.000 0.216 141 A C 2.213 179.858 177.584 0.102 0.000 1.176 141 A CA 1.783 53.870 52.037 0.084 0.000 0.628 141 A CB -0.532 18.516 19.000 0.080 0.000 0.816 141 A HN 0.576 nan 8.150 nan 0.000 0.444 142 L N -1.005 120.299 121.223 0.135 0.000 2.418 142 L HA -0.032 4.304 4.340 -0.005 0.000 0.218 142 L C 2.351 179.375 176.870 0.257 0.000 1.125 142 L CA 1.052 56.007 54.840 0.193 0.000 0.835 142 L CB -0.327 41.886 42.059 0.258 0.000 0.953 142 L HN 0.346 nan 8.230 nan 0.000 0.454 143 K N 1.592 122.147 120.400 0.258 0.000 2.009 143 K HA -0.130 4.187 4.320 -0.005 0.000 0.210 143 K C -0.581 176.152 176.600 0.222 0.000 1.049 143 K CA 1.656 58.122 56.287 0.297 0.000 0.929 143 K CB -1.268 31.360 32.500 0.214 0.000 0.714 143 K HN 0.084 nan 8.250 nan 0.000 0.440 144 P HA -0.168 nan 4.420 nan 0.000 0.216 144 P C 1.387 178.735 177.300 0.079 0.000 1.153 144 P CA 1.591 64.750 63.100 0.098 0.000 0.858 144 P CB -0.118 31.623 31.700 0.070 0.000 0.789 145 I N -1.980 118.640 120.570 0.083 0.000 2.226 145 I HA -0.273 3.894 4.170 -0.005 0.000 0.245 145 I C 2.738 178.875 176.117 0.033 0.000 1.100 145 I CA 1.522 62.849 61.300 0.045 0.000 1.374 145 I CB -0.879 37.145 38.000 0.040 0.000 1.057 145 I HN -0.128 nan 8.210 nan 0.000 0.413 146 Y N 2.075 122.336 120.300 -0.064 0.000 2.145 146 Y HA -0.313 4.233 4.550 -0.005 0.000 0.286 146 Y C 2.221 178.057 175.900 -0.107 0.000 1.145 146 Y CA 1.873 59.873 58.100 -0.167 0.000 1.148 146 Y CB -0.296 37.962 38.460 -0.337 0.000 0.981 146 Y HN 0.189 nan 8.280 nan 0.000 0.507 147 D N 0.005 120.414 120.400 0.014 0.000 2.097 147 D HA -0.191 4.446 4.640 -0.005 0.000 0.195 147 D C 2.299 178.542 176.300 -0.094 0.000 0.989 147 D CA 1.603 55.581 54.000 -0.036 0.000 0.827 147 D CB -0.729 40.108 40.800 0.061 0.000 0.966 147 D HN 0.467 nan 8.370 nan 0.000 0.456 148 A N 0.353 123.138 122.820 -0.059 0.000 1.845 148 A HA -0.122 4.195 4.320 -0.005 0.000 0.215 148 A C 2.187 179.714 177.584 -0.095 0.000 1.195 148 A CA 2.801 54.802 52.037 -0.059 0.000 0.616 148 A CB -0.389 18.592 19.000 -0.031 0.000 0.832 148 A HN 0.249 nan 8.150 nan 0.000 0.443 149 V N -4.969 114.874 119.914 -0.119 0.000 3.398 149 V HA 0.587 4.704 4.120 -0.005 0.000 0.298 149 V C 0.922 176.905 176.094 -0.185 0.000 1.496 149 V CA 0.216 62.441 62.300 -0.126 0.000 1.044 149 V CB -0.923 30.850 31.823 -0.085 0.000 0.880 149 V HN 1.885 nan 8.190 nan 0.000 0.443 150 G N 0.845 109.462 108.800 -0.305 0.000 2.814 150 G HA2 -0.092 3.864 3.960 -0.005 0.000 0.677 150 G HA3 -0.092 3.864 3.960 -0.005 0.000 0.677 150 G C -0.998 173.773 174.900 -0.214 0.000 1.429 150 G CA -0.119 44.717 45.100 -0.441 0.000 0.868 150 G HN 0.647 nan 8.290 nan 0.000 0.553 151 I N 0.290 120.786 120.570 -0.123 0.000 2.512 151 I HA 0.338 4.505 4.170 -0.005 0.000 0.287 151 I C 0.993 177.123 176.117 0.022 0.000 1.069 151 I CA -0.578 60.722 61.300 -0.000 0.000 1.056 151 I CB 2.009 40.043 38.000 0.057 0.000 1.229 151 I HN 0.891 nan 8.210 nan 0.000 0.429 152 E N 5.426 125.638 120.200 0.021 0.000 2.166 152 E HA 0.142 4.489 4.350 -0.005 0.000 0.192 152 E C 0.574 177.209 176.600 0.059 0.000 0.967 152 E CA 0.398 56.821 56.400 0.038 0.000 0.840 152 E CB 0.791 30.514 29.700 0.039 0.000 0.795 152 E HN 0.516 nan 8.360 nan 0.000 0.470 153 R N 0.269 120.810 120.500 0.069 0.000 2.535 153 R HA 0.386 4.722 4.340 -0.005 0.000 0.274 153 R C -1.819 174.541 176.300 0.100 0.000 1.090 153 R CA -0.445 55.706 56.100 0.086 0.000 0.930 153 R CB 1.152 31.512 30.300 0.100 0.000 1.223 153 R HN -0.024 nan 8.270 nan 0.000 0.441 154 I N 3.446 124.073 120.570 0.094 0.000 2.389 154 I HA 0.352 4.519 4.170 -0.005 0.000 0.288 154 I C -0.865 175.307 176.117 0.092 0.000 0.999 154 I CA -0.994 60.364 61.300 0.096 0.000 1.129 154 I CB 2.020 40.075 38.000 0.092 0.000 1.288 154 I HN 0.530 nan 8.210 nan 0.000 0.444 155 N N 5.457 124.231 118.700 0.122 0.000 2.443 155 N HA 0.548 5.285 4.740 -0.005 0.000 0.269 155 N C -1.223 174.312 175.510 0.041 0.000 0.985 155 N CA -0.355 52.744 53.050 0.081 0.000 0.921 155 N CB 2.429 40.965 38.487 0.081 0.000 1.195 155 N HN 0.273 nan 8.380 nan 0.000 0.492 156 V N 1.819 121.729 119.914 -0.006 0.000 2.656 156 V HA 0.650 4.767 4.120 -0.005 0.000 0.307 156 V C -0.885 175.132 176.094 -0.127 0.000 1.051 156 V CA -0.283 61.975 62.300 -0.069 0.000 0.893 156 V CB 2.062 33.852 31.823 -0.055 0.000 0.999 156 V HN 0.657 nan 8.190 nan 0.000 0.426 157 T N 4.426 118.839 114.554 -0.234 0.000 2.792 157 T HA 0.548 4.895 4.350 -0.005 0.000 0.280 157 T C -0.201 174.173 174.700 -0.543 0.000 0.990 157 T CA -0.220 61.647 62.100 -0.388 0.000 0.960 157 T CB 1.194 69.788 68.868 -0.456 0.000 0.939 157 T HN 1.009 nan 8.240 nan 0.000 0.439 158 T N 1.174 115.445 114.554 -0.472 0.000 2.867 158 T HA 0.711 5.058 4.350 -0.005 0.000 0.282 158 T C -1.069 173.337 174.700 -0.491 0.000 1.000 158 T CA -0.681 61.192 62.100 -0.379 0.000 1.042 158 T CB 0.624 69.427 68.868 -0.108 0.000 0.973 158 T HN 0.452 nan 8.240 nan 0.000 0.465 159 Y N 0.570 120.794 120.300 -0.127 0.000 2.409 159 Y HA 0.437 4.984 4.550 -0.006 0.000 0.343 159 Y C 0.792 176.698 175.900 0.010 0.000 0.973 159 Y CA -1.225 56.878 58.100 0.006 0.000 1.064 159 Y CB 1.864 40.450 38.460 0.210 0.000 1.207 159 Y HN 0.640 nan 8.280 nan 0.000 0.452 160 Q N 0.832 120.760 119.800 0.213 0.000 2.417 160 Q HA 0.250 4.587 4.340 -0.005 0.000 0.241 160 Q C -0.147 175.960 176.000 0.179 0.000 1.008 160 Q CA -0.278 55.643 55.803 0.197 0.000 0.901 160 Q CB 1.132 29.936 28.738 0.110 0.000 1.259 160 Q HN 0.656 nan 8.270 nan 0.000 0.489 161 S N 0.402 116.206 115.700 0.174 0.000 2.585 161 S HA 0.338 4.805 4.470 -0.005 0.000 0.277 161 S C -0.426 174.203 174.600 0.048 0.000 1.241 161 S CA -0.747 57.529 58.200 0.126 0.000 1.041 161 S CB 1.202 64.499 63.200 0.162 0.000 0.987 161 S HN 0.441 nan 8.310 nan 0.000 0.512 188 T N 0.643 115.288 114.554 0.152 0.000 2.748 188 T HA 0.158 4.505 4.350 -0.005 0.000 0.304 188 T C 1.122 175.878 174.700 0.093 0.000 1.041 188 T CA 0.634 62.796 62.100 0.104 0.000 1.033 188 T CB 0.319 69.242 68.868 0.091 0.000 0.995 188 T HN 0.485 nan 8.240 nan 0.000 0.536 189 N N 1.019 119.750 118.700 0.051 0.000 2.166 189 N HA -0.062 4.675 4.740 -0.005 0.000 0.186 189 N C 2.028 177.555 175.510 0.028 0.000 1.019 189 N CA 1.523 54.587 53.050 0.023 0.000 0.856 189 N CB -0.823 37.671 38.487 0.011 0.000 0.993 189 N HN 0.662 nan 8.380 nan 0.000 0.426 190 T N 0.688 115.276 114.554 0.057 0.000 2.684 190 T HA -0.153 4.194 4.350 -0.005 0.000 0.267 190 T C 1.603 176.374 174.700 0.118 0.000 1.036 190 T CA 1.011 63.151 62.100 0.066 0.000 1.148 190 T CB -0.440 68.470 68.868 0.070 0.000 0.863 190 T HN 0.219 nan 8.240 nan 0.000 0.436 191 F N 2.159 122.101 119.950 -0.014 0.000 2.128 191 F HA -0.002 4.520 4.527 -0.009 0.000 0.295 191 F C 2.496 178.289 175.800 -0.011 0.000 1.100 191 F CA 0.870 58.862 58.000 -0.013 0.000 1.260 191 F CB -0.869 38.128 39.000 -0.005 0.000 1.009 191 F HN 0.034 nan 8.300 nan 0.000 0.476 192 S N 0.228 115.800 115.700 -0.214 0.000 2.383 192 S HA -0.268 4.198 4.470 -0.005 0.000 0.229 192 S C 1.814 176.290 174.600 -0.205 0.000 1.030 192 S CA 1.510 59.534 58.200 -0.293 0.000 1.002 192 S CB -0.536 62.579 63.200 -0.140 0.000 0.829 192 S HN 0.545 nan 8.310 nan 0.000 0.467 193 Q N 0.342 120.071 119.800 -0.118 0.000 2.500 193 Q HA -0.041 4.295 4.340 -0.005 0.000 0.213 193 Q C 1.474 177.403 176.000 -0.118 0.000 0.974 193 Q CA 0.686 56.430 55.803 -0.100 0.000 0.918 193 Q CB -0.070 28.627 28.738 -0.070 0.000 0.980 193 Q HN 0.648 nan 8.270 nan 0.000 0.505 194 Q N -0.365 119.360 119.800 -0.124 0.000 2.282 194 Q HA 0.206 4.543 4.340 -0.005 0.000 0.206 194 Q C -0.187 175.742 176.000 -0.118 0.000 0.878 194 Q CA -0.025 55.721 55.803 -0.094 0.000 0.944 194 Q CB 0.883 29.630 28.738 0.015 0.000 1.100 194 Q HN 0.283 nan 8.270 nan 0.000 0.509 195 I N 0.713 121.174 120.570 -0.182 0.000 2.321 195 I HA 0.221 4.388 4.170 -0.005 0.000 0.291 195 I C 0.930 177.016 176.117 -0.052 0.000 0.998 195 I CA -0.514 60.701 61.300 -0.142 0.000 1.227 195 I CB 1.577 39.437 38.000 -0.234 0.000 1.368 195 I HN 0.038 nan 8.210 nan 0.000 0.466 196 A N 6.056 128.875 122.820 -0.001 0.000 1.972 196 A HA -0.219 4.098 4.320 -0.005 0.000 0.219 196 A C 1.961 179.588 177.584 0.071 0.000 1.169 196 A CA 1.369 53.422 52.037 0.026 0.000 0.635 196 A CB -0.483 18.541 19.000 0.040 0.000 0.810 196 A HN 0.788 nan 8.150 nan 0.000 0.446 197 F N 1.487 121.402 119.950 -0.059 0.000 2.333 197 F HA -0.116 4.412 4.527 0.002 0.000 0.300 197 F C 1.596 177.367 175.800 -0.048 0.000 1.083 197 F CA 1.424 59.395 58.000 -0.048 0.000 1.395 197 F CB -0.214 38.755 39.000 -0.051 0.000 1.056 197 F HN 0.221 nan 8.300 nan 0.000 0.529 198 N N -0.599 118.024 118.700 -0.128 0.000 2.515 198 N HA -0.101 4.635 4.740 -0.005 0.000 0.185 198 N C 1.672 177.080 175.510 -0.169 0.000 1.109 198 N CA 0.965 53.895 53.050 -0.201 0.000 0.903 198 N CB -0.744 37.668 38.487 -0.126 0.000 0.969 198 N HN 0.312 nan 8.380 nan 0.000 0.450 199 C N 0.579 119.805 119.300 -0.123 0.000 2.472 199 C HA 0.122 4.579 4.460 -0.005 0.000 0.278 199 C C 0.939 175.861 174.990 -0.113 0.000 1.447 199 C CA -0.531 58.439 59.018 -0.080 0.000 1.773 199 C CB -0.873 26.853 27.740 -0.024 0.000 1.793 199 C HN 0.200 nan 8.230 nan 0.000 0.544 200 I N 3.540 123.980 120.570 -0.217 0.000 2.308 200 I HA 0.181 4.348 4.170 -0.005 0.000 0.293 200 I C -2.024 173.956 176.117 -0.229 0.000 1.078 200 I CA -2.256 58.900 61.300 -0.241 0.000 1.292 200 I CB 0.010 37.795 38.000 -0.357 0.000 1.423 200 I HN 0.071 nan 8.210 nan 0.000 0.493 201 P HA 0.195 nan 4.420 nan 0.000 0.214 201 P C 0.520 177.844 177.300 0.040 0.000 1.826 201 P CA -0.220 62.874 63.100 -0.011 0.000 0.977 201 P CB 0.284 32.064 31.700 0.132 0.000 1.930 202 Q N 0.659 120.424 119.800 -0.058 0.000 2.234 202 Q HA -0.103 4.234 4.340 -0.005 0.000 0.206 202 Q C 1.577 177.587 176.000 0.016 0.000 0.980 202 Q CA 1.329 57.118 55.803 -0.023 0.000 0.869 202 Q CB -0.216 28.477 28.738 -0.074 0.000 0.912 202 Q HN 0.544 nan 8.270 nan 0.000 0.436 203 I N -3.126 117.431 120.570 -0.021 0.000 3.974 203 I HA 0.292 4.458 4.170 -0.005 0.000 0.334 203 I C -0.381 175.679 176.117 -0.095 0.000 1.437 203 I CA -0.534 60.743 61.300 -0.039 0.000 1.113 203 I CB 0.501 38.475 38.000 -0.044 0.000 1.063 203 I HN -0.258 nan 8.210 nan 0.000 0.400 204 D N 2.855 123.162 120.400 -0.156 0.000 2.304 204 D HA 0.134 4.771 4.640 -0.005 0.000 0.247 204 D C -0.567 175.423 176.300 -0.516 0.000 1.089 204 D CA 0.165 53.925 54.000 -0.400 0.000 0.910 204 D CB 1.480 41.899 40.800 -0.635 0.000 1.199 204 D HN 0.337 nan 8.370 nan 0.000 0.426 205 Q N 1.659 121.173 119.800 -0.477 0.000 2.322 205 Q HA 0.265 4.601 4.340 -0.005 0.000 0.256 205 Q C -1.187 174.549 176.000 -0.441 0.000 0.960 205 Q CA -0.497 55.114 55.803 -0.320 0.000 0.934 205 Q CB 0.428 29.070 28.738 -0.160 0.000 1.200 205 Q HN 0.245 nan 8.270 nan 0.000 0.435 206 F N 2.751 122.679 119.950 -0.037 0.000 2.422 206 F HA 0.394 4.917 4.527 -0.006 0.000 0.333 206 F C 0.614 176.408 175.800 -0.011 0.000 1.095 206 F CA -0.747 57.232 58.000 -0.035 0.000 1.038 206 F CB 1.087 40.053 39.000 -0.056 0.000 1.156 206 F HN 0.412 nan 8.300 nan 0.000 0.483 207 M N 1.889 121.600 119.600 0.184 0.000 2.113 207 M HA 0.045 4.522 4.480 -0.005 0.000 0.288 207 M C 0.822 177.208 176.300 0.143 0.000 1.225 207 M CA -0.061 55.320 55.300 0.135 0.000 1.148 207 M CB 0.316 32.986 32.600 0.117 0.000 1.388 207 M HN 0.544 nan 8.290 nan 0.000 0.469 208 D N 0.636 121.099 120.400 0.105 0.000 2.310 208 D HA -0.102 4.535 4.640 -0.005 0.000 0.212 208 D C 1.235 177.583 176.300 0.080 0.000 0.965 208 D CA 0.984 55.032 54.000 0.079 0.000 0.879 208 D CB -0.347 40.489 40.800 0.061 0.000 0.921 208 D HN 0.551 nan 8.370 nan 0.000 0.510 209 N N -0.197 118.575 118.700 0.120 0.000 2.398 209 N HA 0.019 4.756 4.740 -0.005 0.000 0.188 209 N C 1.325 176.953 175.510 0.196 0.000 1.122 209 N CA 0.912 54.052 53.050 0.151 0.000 0.866 209 N CB 0.291 38.876 38.487 0.163 0.000 0.970 209 N HN 0.127 nan 8.380 nan 0.000 0.462 210 G N -1.294 107.566 108.800 0.100 0.000 2.175 210 G HA2 -0.254 3.702 3.960 -0.005 0.000 0.244 210 G HA3 -0.254 3.702 3.960 -0.005 0.000 0.244 210 G C -0.640 174.170 174.900 -0.150 0.000 0.982 210 G CA 0.099 45.124 45.100 -0.124 0.000 0.641 210 G HN 0.388 nan 8.290 nan 0.000 0.527 211 Y N 1.347 121.721 120.300 0.123 0.000 2.446 211 Y HA 0.614 5.161 4.550 -0.004 0.000 0.338 211 Y C 1.185 177.175 175.900 0.151 0.000 1.055 211 Y CA -0.086 58.101 58.100 0.145 0.000 1.101 211 Y CB 1.607 40.061 38.460 -0.010 0.000 1.221 211 Y HN 0.279 nan 8.280 nan 0.000 0.460 212 T N -0.885 113.781 114.554 0.186 0.000 2.868 212 T HA 0.149 4.496 4.350 -0.005 0.000 0.292 212 T C 1.223 175.880 174.700 -0.071 0.000 1.028 212 T CA -0.817 61.253 62.100 -0.049 0.000 1.059 212 T CB 0.968 69.713 68.868 -0.205 0.000 0.991 212 T HN 0.538 nan 8.240 nan 0.000 0.531 213 K N 0.672 121.009 120.400 -0.104 0.000 2.044 213 K HA -0.192 4.125 4.320 -0.005 0.000 0.210 213 K C 2.134 178.623 176.600 -0.185 0.000 1.049 213 K CA 2.025 58.233 56.287 -0.133 0.000 0.927 213 K CB -0.559 31.897 32.500 -0.074 0.000 0.713 213 K HN 0.934 nan 8.250 nan 0.000 0.443 214 E N 0.767 120.888 120.200 -0.131 0.000 2.070 214 E HA -0.228 4.119 4.350 -0.005 0.000 0.197 214 E C 1.758 178.277 176.600 -0.134 0.000 1.004 214 E CA 1.592 57.928 56.400 -0.108 0.000 0.805 214 E CB 0.082 29.732 29.700 -0.084 0.000 0.744 214 E HN 0.371 nan 8.360 nan 0.000 0.451 215 E N -0.462 119.666 120.200 -0.120 0.000 2.072 215 E HA -0.184 4.163 4.350 -0.005 0.000 0.191 215 E C 2.142 178.586 176.600 -0.261 0.000 0.985 215 E CA 1.107 57.449 56.400 -0.097 0.000 0.801 215 E CB -0.031 29.711 29.700 0.070 0.000 0.750 215 E HN 0.286 nan 8.360 nan 0.000 0.452 216 M N 0.827 120.170 119.600 -0.428 0.000 2.159 216 M HA -0.137 4.339 4.480 -0.005 0.000 0.263 216 M C 1.926 177.471 176.300 -1.257 0.000 1.063 216 M CA 1.504 56.241 55.300 -0.938 0.000 1.110 216 M CB -0.676 31.251 32.600 -1.122 0.000 1.374 216 M HN -0.034 nan 8.290 nan 0.000 0.411 217 K N -0.353 119.582 120.400 -0.774 0.000 2.113 217 K HA -0.186 4.131 4.320 -0.005 0.000 0.208 217 K C 2.026 178.579 176.600 -0.079 0.000 1.047 217 K CA 1.602 57.704 56.287 -0.309 0.000 0.928 217 K CB -0.259 32.206 32.500 -0.058 0.000 0.716 217 K HN 0.236 nan 8.250 nan 0.000 0.446 218 M N 0.429 119.938 119.600 -0.151 0.000 2.117 218 M HA -0.178 4.299 4.480 -0.005 0.000 0.262 218 M C 1.831 178.082 176.300 -0.082 0.000 1.065 218 M CA 1.365 56.620 55.300 -0.075 0.000 1.114 218 M CB 0.101 32.652 32.600 -0.081 0.000 1.361 218 M HN -0.063 nan 8.290 nan 0.000 0.408 219 V N -0.393 119.391 119.914 -0.217 0.000 2.255 219 V HA -0.299 3.818 4.120 -0.005 0.000 0.247 219 V C 2.069 178.187 176.094 0.040 0.000 1.051 219 V CA 1.954 64.153 62.300 -0.169 0.000 1.018 219 V CB -1.083 30.527 31.823 -0.354 0.000 0.641 219 V HN 0.641 nan 8.190 nan 0.000 0.445 220 W N 0.473 121.797 121.300 0.040 0.000 2.381 220 W HA -0.048 4.609 4.660 -0.005 0.000 0.301 220 W C 2.502 179.104 176.519 0.139 0.000 1.205 220 W CA 0.983 58.388 57.345 0.100 0.000 1.285 220 W CB -1.090 28.437 29.460 0.111 0.000 1.133 220 W HN 0.383 nan 8.180 nan 0.000 0.521 221 E N -0.377 120.033 120.200 0.350 0.000 2.072 221 E HA -0.145 4.202 4.350 -0.005 0.000 0.191 221 E C 2.041 178.664 176.600 0.039 0.000 0.985 221 E CA 2.037 58.537 56.400 0.167 0.000 0.801 221 E CB -0.409 29.359 29.700 0.113 0.000 0.750 221 E HN 0.082 nan 8.360 nan 0.000 0.452 222 T N 1.361 115.928 114.554 0.023 0.000 2.708 222 T HA -0.197 4.149 4.350 -0.005 0.000 0.266 222 T C 1.893 176.605 174.700 0.020 0.000 1.037 222 T CA 1.328 63.397 62.100 -0.052 0.000 1.146 222 T CB -0.219 68.654 68.868 0.007 0.000 0.865 222 T HN 0.182 nan 8.240 nan 0.000 0.435 223 Q N 0.523 120.393 119.800 0.117 0.000 2.084 223 Q HA -0.095 4.242 4.340 -0.005 0.000 0.202 223 Q C 2.378 178.448 176.000 0.116 0.000 0.978 223 Q CA 1.299 57.193 55.803 0.152 0.000 0.844 223 Q CB -0.151 28.690 28.738 0.171 0.000 0.898 223 Q HN 0.436 nan 8.270 nan 0.000 0.426 224 K N 0.909 121.365 120.400 0.093 0.000 2.026 224 K HA -0.152 4.165 4.320 -0.005 0.000 0.208 224 K C 1.894 178.489 176.600 -0.009 0.000 1.048 224 K CA 1.211 57.527 56.287 0.047 0.000 0.929 224 K CB -0.048 32.478 32.500 0.042 0.000 0.713 224 K HN 0.120 nan 8.250 nan 0.000 0.439 225 I N 0.077 120.601 120.570 -0.077 0.000 2.252 225 I HA -0.214 3.952 4.170 -0.005 0.000 0.245 225 I C 1.605 177.631 176.117 -0.151 0.000 1.102 225 I CA 0.900 62.100 61.300 -0.165 0.000 1.385 225 I CB -0.158 37.669 38.000 -0.287 0.000 1.064 225 I HN 0.092 nan 8.210 nan 0.000 0.414 226 F N 0.971 120.846 119.950 -0.125 0.000 2.699 226 F HA -0.021 4.503 4.527 -0.005 0.000 0.298 226 F C 1.233 176.978 175.800 -0.091 0.000 1.154 226 F CA 0.161 58.027 58.000 -0.223 0.000 1.457 226 F CB -1.265 37.498 39.000 -0.395 0.000 1.106 226 F HN 0.166 nan 8.300 nan 0.000 0.585 227 N N 1.507 120.284 118.700 0.129 0.000 2.714 227 N HA -0.255 4.482 4.740 -0.005 0.000 0.252 227 N C -1.087 174.503 175.510 0.133 0.000 1.014 227 N CA 0.853 53.967 53.050 0.107 0.000 0.735 227 N CB -1.174 37.364 38.487 0.085 0.000 0.924 227 N HN 0.284 nan 8.380 nan 0.000 0.540 228 D N -0.841 119.649 120.400 0.150 0.000 2.386 228 D HA 0.318 4.955 4.640 -0.005 0.000 0.247 228 D C -1.924 174.455 176.300 0.131 0.000 1.336 228 D CA -1.499 52.589 54.000 0.146 0.000 0.976 228 D CB 1.345 42.250 40.800 0.175 0.000 1.257 228 D HN 0.072 nan 8.370 nan 0.000 0.570 229 P HA -0.001 nan 4.420 nan 0.000 0.230 229 P C 0.895 178.248 177.300 0.089 0.000 1.158 229 P CA 0.311 63.471 63.100 0.100 0.000 0.769 229 P CB 0.574 32.325 31.700 0.084 0.000 0.807 230 S N -0.279 115.473 115.700 0.086 0.000 2.478 230 S HA 0.111 4.578 4.470 -0.005 0.000 0.222 230 S C 1.101 175.746 174.600 0.074 0.000 1.008 230 S CA -0.089 58.153 58.200 0.071 0.000 0.928 230 S CB -0.473 62.763 63.200 0.061 0.000 0.781 230 S HN 0.143 nan 8.310 nan 0.000 0.518 231 I N 2.779 123.405 120.570 0.093 0.000 2.581 231 I HA 0.023 4.190 4.170 -0.005 0.000 0.285 231 I C 0.057 176.224 176.117 0.082 0.000 1.129 231 I CA 0.344 61.700 61.300 0.093 0.000 1.397 231 I CB 0.224 38.294 38.000 0.116 0.000 1.399 231 I HN 0.098 nan 8.210 nan 0.000 0.537 232 M N 6.615 126.253 119.600 0.064 0.000 2.185 232 M HA 0.345 4.822 4.480 -0.005 0.000 0.357 232 M C -0.683 175.640 176.300 0.039 0.000 1.260 232 M CA -0.261 55.064 55.300 0.042 0.000 1.124 232 M CB 1.130 33.751 32.600 0.036 0.000 1.600 232 M HN 0.288 nan 8.290 nan 0.000 0.467 233 V N 3.768 123.682 119.914 0.001 0.000 2.531 233 V HA 0.401 4.518 4.120 -0.005 0.000 0.301 233 V C -0.525 175.516 176.094 -0.090 0.000 1.034 233 V CA -0.922 61.369 62.300 -0.014 0.000 0.865 233 V CB 1.890 33.708 31.823 -0.008 0.000 0.995 233 V HN 0.796 nan 8.190 nan 0.000 0.424 234 N N 5.017 123.692 118.700 -0.042 0.000 2.804 234 N HA 0.374 5.111 4.740 -0.005 0.000 0.251 234 N C -3.023 172.526 175.510 0.066 0.000 1.250 234 N CA -1.002 52.033 53.050 -0.025 0.000 0.820 234 N CB 2.299 40.820 38.487 0.056 0.000 1.156 234 N HN 0.384 nan 8.380 nan 0.000 0.512 235 P HA 0.310 nan 4.420 nan 0.000 0.288 235 P C -0.518 176.846 177.300 0.105 0.000 1.267 235 P CA -0.240 62.885 63.100 0.041 0.000 0.815 235 P CB 1.139 32.826 31.700 -0.023 0.000 0.989 236 T N 2.351 116.902 114.554 -0.006 0.000 2.864 236 T HA 0.295 4.642 4.350 -0.005 0.000 0.310 236 T C -0.659 173.966 174.700 -0.126 0.000 1.040 236 T CA -0.144 61.925 62.100 -0.051 0.000 0.977 236 T CB -0.218 68.600 68.868 -0.083 0.000 0.976 236 T HN 0.331 nan 8.240 nan 0.000 0.459 237 C N 4.641 123.886 119.300 -0.091 0.000 2.239 237 C HA 0.721 5.178 4.460 -0.005 0.000 0.325 237 C C 0.772 175.696 174.990 -0.110 0.000 1.231 237 C CA -1.041 57.910 59.018 -0.111 0.000 1.652 237 C CB -1.188 26.511 27.740 -0.068 0.000 2.284 237 C HN 0.787 nan 8.230 nan 0.000 0.499 238 V N 2.621 122.447 119.914 -0.147 0.000 2.919 238 V HA 0.689 4.806 4.120 -0.005 0.000 0.316 238 V C 0.133 176.211 176.094 -0.027 0.000 1.077 238 V CA -0.849 61.396 62.300 -0.091 0.000 0.977 238 V CB 1.748 33.514 31.823 -0.094 0.000 1.039 238 V HN 0.806 nan 8.190 nan 0.000 0.441 239 R N 1.368 121.860 120.500 -0.014 0.000 2.508 239 R HA 0.635 4.972 4.340 -0.005 0.000 0.300 239 R C -0.463 175.835 176.300 -0.003 0.000 0.970 239 R CA 0.279 56.380 56.100 0.002 0.000 1.102 239 R CB 1.521 31.808 30.300 -0.021 0.000 1.246 239 R HN 0.603 nan 8.270 nan 0.000 0.539 240 V N 1.848 121.767 119.914 0.008 0.000 2.852 240 V HA 0.381 4.498 4.120 -0.005 0.000 0.300 240 V C -2.633 173.491 176.094 0.050 0.000 1.205 240 V CA -2.207 60.084 62.300 -0.014 0.000 0.940 240 V CB 2.577 34.367 31.823 -0.055 0.000 1.047 240 V HN -0.030 nan 8.190 nan 0.000 0.429 241 P HA 0.427 nan 4.420 nan 0.000 0.275 241 P C -0.742 176.425 177.300 -0.222 0.000 1.266 241 P CA -0.061 62.940 63.100 -0.166 0.000 0.793 241 P CB 1.388 32.899 31.700 -0.314 0.000 1.074 242 V N -3.100 116.546 119.914 -0.446 0.000 2.864 242 V HA 0.722 4.839 4.120 -0.005 0.000 0.314 242 V C -0.693 174.957 176.094 -0.741 0.000 1.073 242 V CA -0.809 61.266 62.300 -0.374 0.000 0.956 242 V CB 1.406 33.120 31.823 -0.181 0.000 1.023 242 V HN 0.335 nan 8.190 nan 0.000 0.435 243 F N -0.013 119.822 119.950 -0.193 0.000 2.640 243 F HA 0.717 5.242 4.527 -0.004 0.000 0.324 243 F C -0.492 175.149 175.800 -0.264 0.000 1.077 243 F CA -0.985 56.843 58.000 -0.286 0.000 0.965 243 F CB 1.492 40.356 39.000 -0.226 0.000 1.351 243 F HN 0.485 nan 8.300 nan 0.000 0.487 244 Y N 1.170 121.547 120.300 0.129 0.000 2.411 244 Y HA 0.434 4.981 4.550 -0.005 0.000 0.333 244 Y C 0.969 176.900 175.900 0.051 0.000 1.186 244 Y CA 0.317 58.451 58.100 0.057 0.000 1.381 244 Y CB -0.131 38.334 38.460 0.008 0.000 1.273 244 Y HN 0.837 nan 8.280 nan 0.000 0.546 245 G N 1.366 110.298 108.800 0.220 0.000 2.752 245 G HA2 -0.282 3.675 3.960 -0.005 0.000 0.234 245 G HA3 -0.282 3.675 3.960 -0.005 0.000 0.234 245 G C -0.950 174.070 174.900 0.200 0.000 1.367 245 G CA -0.370 44.830 45.100 0.166 0.000 0.879 245 G HN 1.002 nan 8.290 nan 0.000 0.563 246 H N 0.753 119.884 119.070 0.102 0.000 2.623 246 H HA 0.618 5.170 4.556 -0.005 0.000 0.299 246 H C 0.403 175.810 175.328 0.132 0.000 1.052 246 H CA 0.181 56.303 56.048 0.122 0.000 1.231 246 H CB 0.400 30.217 29.762 0.092 0.000 1.389 246 H HN 1.017 nan 8.280 nan 0.000 0.469 247 A N 4.766 127.499 122.820 -0.146 0.000 2.304 247 A HA 0.457 4.774 4.320 -0.005 0.000 0.301 247 A C -0.384 177.158 177.584 -0.070 0.000 1.132 247 A CA -0.598 51.414 52.037 -0.042 0.000 0.819 247 A CB 0.902 19.878 19.000 -0.041 0.000 1.094 247 A HN 0.860 nan 8.150 nan 0.000 0.492 248 E N 0.109 120.262 120.200 -0.077 0.000 2.292 248 E HA 0.557 4.903 4.350 -0.005 0.000 0.272 248 E C -0.963 175.340 176.600 -0.495 0.000 0.881 248 E CA -0.777 55.503 56.400 -0.199 0.000 0.754 248 E CB 2.300 31.930 29.700 -0.117 0.000 1.201 248 E HN 0.788 nan 8.360 nan 0.000 0.425 249 A N 2.342 124.737 122.820 -0.708 0.000 2.288 249 A HA 0.620 4.937 4.320 -0.005 0.000 0.320 249 A C -0.704 176.626 177.584 -0.423 0.000 1.217 249 A CA -0.549 50.866 52.037 -1.037 0.000 0.840 249 A CB 0.744 19.029 19.000 -1.191 0.000 1.179 249 A HN 0.317 nan 8.150 nan 0.000 0.504 250 V N 3.812 123.569 119.914 -0.263 0.000 2.588 250 V HA 0.385 4.502 4.120 -0.005 0.000 0.304 250 V C -0.353 175.755 176.094 0.023 0.000 1.042 250 V CA -0.625 61.628 62.300 -0.079 0.000 0.877 250 V CB 1.668 33.468 31.823 -0.040 0.000 0.996 250 V HN 0.967 nan 8.190 nan 0.000 0.425 251 H N 3.741 122.798 119.070 -0.021 0.000 2.466 251 H HA 0.740 5.293 4.556 -0.005 0.000 0.338 251 H C -1.735 173.612 175.328 0.031 0.000 1.091 251 H CA -0.429 55.630 56.048 0.019 0.000 1.207 251 H CB 2.166 31.947 29.762 0.030 0.000 1.466 251 H HN 0.446 nan 8.280 nan 0.000 0.493 252 V N 4.796 124.428 119.914 -0.471 0.000 2.540 252 V HA 0.113 4.229 4.120 -0.005 0.000 0.302 252 V C -0.195 175.682 176.094 -0.362 0.000 1.035 252 V CA -0.827 61.320 62.300 -0.255 0.000 0.873 252 V CB 1.698 33.446 31.823 -0.125 0.000 0.992 252 V HN 0.716 nan 8.190 nan 0.000 0.428 253 E N 3.272 123.421 120.200 -0.085 0.000 2.055 253 E HA 0.475 4.822 4.350 -0.005 0.000 0.274 253 E C 0.138 176.736 176.600 -0.004 0.000 0.949 253 E CA -0.277 56.138 56.400 0.023 0.000 0.775 253 E CB 1.037 30.841 29.700 0.173 0.000 1.097 253 E HN 0.883 nan 8.360 nan 0.000 0.404 254 T N 1.228 115.754 114.554 -0.046 0.000 2.847 254 T HA 0.357 4.704 4.350 -0.005 0.000 0.279 254 T C 1.018 175.691 174.700 -0.046 0.000 0.984 254 T CA -0.665 61.400 62.100 -0.057 0.000 0.988 254 T CB 1.327 70.147 68.868 -0.080 0.000 1.040 254 T HN 0.469 nan 8.240 nan 0.000 0.528 255 R N 0.106 120.567 120.500 -0.065 0.000 2.246 255 R HA 0.387 4.724 4.340 -0.005 0.000 0.199 255 R C 0.605 176.873 176.300 -0.054 0.000 0.984 255 R CA 0.354 56.420 56.100 -0.057 0.000 1.015 255 R CB 0.148 30.398 30.300 -0.084 0.000 0.930 255 R HN 0.784 nan 8.270 nan 0.000 0.475 256 A N 1.630 124.412 122.820 -0.063 0.000 2.515 256 A HA 0.495 4.812 4.320 -0.005 0.000 0.298 256 A C -2.675 174.877 177.584 -0.054 0.000 1.059 256 A CA -1.821 50.185 52.037 -0.052 0.000 0.698 256 A CB 1.474 20.444 19.000 -0.051 0.000 1.289 256 A HN -0.181 nan 8.150 nan 0.000 0.404 257 P HA 0.305 nan 4.420 nan 0.000 0.265 257 P C -0.662 176.634 177.300 -0.007 0.000 1.187 257 P CA 0.538 63.621 63.100 -0.028 0.000 0.766 257 P CB 0.710 32.408 31.700 -0.004 0.000 0.820 258 I N 0.876 121.448 120.570 0.004 0.000 2.692 258 I HA 0.266 4.433 4.170 -0.005 0.000 0.293 258 I C -0.950 175.177 176.117 0.017 0.000 1.200 258 I CA -0.938 60.366 61.300 0.006 0.000 1.036 258 I CB 2.540 40.524 38.000 -0.027 0.000 1.258 258 I HN 0.144 nan 8.210 nan 0.000 0.421 259 D N 4.535 124.968 120.400 0.055 0.000 2.304 259 D HA 0.422 5.059 4.640 -0.005 0.000 0.250 259 D C 1.105 177.385 176.300 -0.034 0.000 1.107 259 D CA 0.528 54.559 54.000 0.051 0.000 0.885 259 D CB 1.958 42.820 40.800 0.104 0.000 1.192 259 D HN 0.611 nan 8.370 nan 0.000 0.436 260 A N 3.713 126.477 122.820 -0.094 0.000 2.032 260 A HA -0.222 4.094 4.320 -0.005 0.000 0.221 260 A C 1.853 179.420 177.584 -0.028 0.000 1.165 260 A CA 1.320 53.317 52.037 -0.068 0.000 0.645 260 A CB -0.392 18.561 19.000 -0.079 0.000 0.807 260 A HN 0.677 nan 8.150 nan 0.000 0.453 261 E N -0.329 119.864 120.200 -0.011 0.000 2.072 261 E HA -0.190 4.157 4.350 -0.005 0.000 0.190 261 E C 2.163 178.763 176.600 -0.001 0.000 0.982 261 E CA 1.180 57.580 56.400 -0.001 0.000 0.803 261 E CB -0.417 29.288 29.700 0.010 0.000 0.755 261 E HN 0.799 nan 8.360 nan 0.000 0.453 262 Q N 0.451 120.253 119.800 0.003 0.000 2.077 262 Q HA -0.149 4.188 4.340 -0.005 0.000 0.206 262 Q C 2.372 178.370 176.000 -0.002 0.000 0.989 262 Q CA 1.661 57.465 55.803 0.002 0.000 0.853 262 Q CB -0.078 28.663 28.738 0.004 0.000 0.907 262 Q HN 0.090 nan 8.270 nan 0.000 0.418 263 V N 0.545 120.454 119.914 -0.008 0.000 2.343 263 V HA -0.296 3.821 4.120 -0.005 0.000 0.247 263 V C 2.172 178.264 176.094 -0.002 0.000 1.051 263 V CA 1.756 64.052 62.300 -0.007 0.000 1.036 263 V CB -0.450 31.363 31.823 -0.017 0.000 0.654 263 V HN 0.449 nan 8.190 nan 0.000 0.451 264 M N -0.568 119.028 119.600 -0.007 0.000 2.213 264 M HA -0.171 4.306 4.480 -0.005 0.000 0.263 264 M C 1.877 178.173 176.300 -0.007 0.000 1.062 264 M CA 1.582 56.876 55.300 -0.009 0.000 1.105 264 M CB -0.493 32.097 32.600 -0.016 0.000 1.385 264 M HN 0.346 nan 8.290 nan 0.000 0.417 265 D N 0.365 120.763 120.400 -0.004 0.000 2.084 265 D HA -0.124 4.513 4.640 -0.005 0.000 0.196 265 D C 1.972 178.274 176.300 0.003 0.000 0.985 265 D CA 1.349 55.348 54.000 -0.003 0.000 0.826 265 D CB -0.167 40.633 40.800 -0.001 0.000 0.978 265 D HN 0.294 nan 8.370 nan 0.000 0.456 266 M N -0.060 119.545 119.600 0.007 0.000 2.082 266 M HA -0.163 4.314 4.480 -0.005 0.000 0.258 266 M C 2.250 178.563 176.300 0.021 0.000 1.069 266 M CA 1.208 56.517 55.300 0.015 0.000 1.102 266 M CB -0.407 32.204 32.600 0.018 0.000 1.336 266 M HN 0.043 nan 8.290 nan 0.000 0.404 267 L N -0.626 120.608 121.223 0.020 0.000 2.217 267 L HA -0.141 4.196 4.340 -0.005 0.000 0.211 267 L C 2.244 179.127 176.870 0.022 0.000 1.107 267 L CA 0.909 55.765 54.840 0.027 0.000 0.783 267 L CB -0.516 41.560 42.059 0.029 0.000 0.919 267 L HN 0.347 nan 8.230 nan 0.000 0.442 268 E N -0.047 120.158 120.200 0.009 0.000 2.158 268 E HA -0.173 4.174 4.350 -0.005 0.000 0.191 268 E C 1.607 178.210 176.600 0.006 0.000 0.982 268 E CA 0.660 57.060 56.400 0.001 0.000 0.823 268 E CB 0.112 29.804 29.700 -0.014 0.000 0.766 268 E HN 0.547 nan 8.360 nan 0.000 0.468 269 Q N 0.234 120.040 119.800 0.010 0.000 2.322 269 Q HA 0.060 4.396 4.340 -0.005 0.000 0.203 269 Q C -0.470 175.543 176.000 0.021 0.000 0.923 269 Q CA 0.267 56.078 55.803 0.013 0.000 0.949 269 Q CB 0.823 29.568 28.738 0.011 0.000 1.039 269 Q HN -0.044 nan 8.270 nan 0.000 0.496 270 T N 1.293 115.864 114.554 0.027 0.000 2.779 270 T HA 0.182 4.528 4.350 -0.005 0.000 0.280 270 T C -0.575 174.147 174.700 0.036 0.000 0.987 270 T CA -0.848 61.273 62.100 0.035 0.000 0.966 270 T CB 1.237 70.132 68.868 0.044 0.000 0.933 270 T HN 0.036 nan 8.240 nan 0.000 0.442 271 D N 1.657 122.079 120.400 0.036 0.000 2.382 271 D HA 0.372 5.008 4.640 -0.005 0.000 0.245 271 D C 1.421 177.748 176.300 0.045 0.000 1.120 271 D CA 0.762 54.784 54.000 0.037 0.000 0.890 271 D CB 1.129 41.949 40.800 0.033 0.000 1.201 271 D HN 0.878 nan 8.370 nan 0.000 0.433 272 G N 1.523 110.352 108.800 0.048 0.000 2.268 272 G HA2 -0.271 3.686 3.960 -0.005 0.000 0.240 272 G HA3 -0.271 3.686 3.960 -0.005 0.000 0.240 272 G C 0.390 175.333 174.900 0.072 0.000 1.010 272 G CA -0.190 44.945 45.100 0.057 0.000 0.618 272 G HN 0.529 nan 8.290 nan 0.000 0.516 273 I N 1.331 121.943 120.570 0.069 0.000 2.353 273 I HA 0.496 4.663 4.170 -0.005 0.000 0.293 273 I C 0.209 176.378 176.117 0.087 0.000 0.992 273 I CA -0.484 60.867 61.300 0.084 0.000 1.268 273 I CB 1.712 39.756 38.000 0.073 0.000 1.387 273 I HN 0.201 nan 8.210 nan 0.000 0.478 274 E N 6.644 126.924 120.200 0.133 0.000 2.176 274 E HA 0.456 4.803 4.350 -0.005 0.000 0.267 274 E C -1.577 175.131 176.600 0.181 0.000 0.893 274 E CA -0.793 55.691 56.400 0.140 0.000 0.761 274 E CB 2.023 31.859 29.700 0.227 0.000 1.133 274 E HN 0.485 nan 8.360 nan 0.000 0.409 275 L N 4.844 126.087 121.223 0.034 0.000 2.307 275 L HA 0.506 4.843 4.340 -0.005 0.000 0.282 275 L C -1.394 175.403 176.870 -0.122 0.000 1.051 275 L CA -0.411 54.435 54.840 0.011 0.000 0.804 275 L CB 0.505 42.541 42.059 -0.038 0.000 1.197 275 L HN 0.529 nan 8.230 nan 0.000 0.431 276 F N 3.450 123.247 119.950 -0.255 0.000 2.507 276 F HA 0.597 5.121 4.527 -0.005 0.000 0.325 276 F C 0.149 175.794 175.800 -0.258 0.000 1.116 276 F CA -0.546 57.290 58.000 -0.275 0.000 0.930 276 F CB 1.756 40.483 39.000 -0.454 0.000 1.146 276 F HN 0.357 nan 8.300 nan 0.000 0.447 277 R N 0.674 121.162 120.500 -0.019 0.000 2.856 277 R HA 0.858 5.195 4.340 -0.005 0.000 0.258 277 R C -0.411 175.912 176.300 0.038 0.000 1.066 277 R CA -0.907 55.184 56.100 -0.015 0.000 1.045 277 R CB 1.820 32.101 30.300 -0.032 0.000 1.178 277 R HN 0.911 nan 8.270 nan 0.000 0.499 278 G N -0.678 108.140 108.800 0.029 0.000 2.712 278 G HA2 0.004 3.961 3.960 -0.005 0.000 0.686 278 G HA3 0.004 3.961 3.960 -0.005 0.000 0.686 278 G C 0.094 175.025 174.900 0.052 0.000 1.181 278 G CA -0.356 44.773 45.100 0.049 0.000 0.762 278 G HN 0.674 nan 8.290 nan 0.000 0.641 279 A N 0.583 123.425 122.820 0.037 0.000 2.168 279 A HA 0.257 4.574 4.320 -0.005 0.000 0.215 279 A C 1.381 178.974 177.584 0.016 0.000 1.152 279 A CA 1.679 53.728 52.037 0.020 0.000 0.716 279 A CB -0.161 nan 19.000 nan 0.000 0.794 279 A HN 1.293 nan 8.150 nan 0.000 0.465 280 D N -0.978 119.450 120.400 0.047 0.000 2.563 280 D HA 0.342 4.978 4.640 -0.005 0.000 0.222 280 D C -0.862 175.487 176.300 0.081 0.000 1.145 280 D CA -0.139 53.879 54.000 0.030 0.000 1.001 280 D CB -0.292 40.530 40.800 0.035 0.000 1.049 280 D HN 0.148 nan 8.370 nan 0.000 0.515 281 F N 1.850 121.678 119.950 -0.203 0.000 2.622 281 F HA 0.285 4.809 4.527 -0.005 0.000 0.318 281 F C -2.485 172.971 175.800 -0.574 0.000 1.135 281 F CA -1.666 56.158 58.000 -0.294 0.000 1.015 281 F CB 2.043 40.925 39.000 -0.196 0.000 1.275 281 F HN -0.076 nan 8.300 nan 0.000 0.457 282 P HA 0.186 nan 4.420 nan 0.000 0.268 282 P C -0.692 176.135 177.300 -0.788 0.000 1.205 282 P CA 0.168 62.495 63.100 -1.288 0.000 0.771 282 P CB 1.597 32.648 31.700 -1.082 0.000 0.858 294 V N 2.525 122.514 119.914 0.125 0.000 2.398 294 V HA 0.612 4.729 4.120 -0.005 0.000 0.286 294 V C 0.060 176.264 176.094 0.184 0.000 1.026 294 V CA -0.367 62.016 62.300 0.139 0.000 0.868 294 V CB 0.769 32.661 31.823 0.116 0.000 0.982 294 V HN 0.711 nan 8.190 nan 0.000 0.443 295 L N 5.517 126.866 121.223 0.209 0.000 2.329 295 L HA 0.794 5.131 4.340 -0.005 0.000 0.279 295 L C -0.686 176.348 176.870 0.273 0.000 1.014 295 L CA -0.829 54.177 54.840 0.277 0.000 0.814 295 L CB 1.889 44.057 42.059 0.181 0.000 1.257 295 L HN 0.296 nan 8.230 nan 0.000 0.424 296 V N 1.379 121.397 119.914 0.173 0.000 2.588 296 V HA 0.905 5.021 4.120 -0.005 0.000 0.304 296 V C 0.219 176.159 176.094 -0.257 0.000 1.042 296 V CA -0.251 62.081 62.300 0.053 0.000 0.877 296 V CB 1.679 33.549 31.823 0.078 0.000 0.996 296 V HN 0.970 nan 8.190 nan 0.000 0.425 297 G N 2.430 110.997 108.800 -0.389 0.000 2.788 297 G HA2 0.610 4.566 3.960 -0.005 0.000 0.293 297 G HA3 0.610 4.566 3.960 -0.005 0.000 0.293 297 G C -0.480 174.353 174.900 -0.111 0.000 1.392 297 G CA -0.870 43.853 45.100 -0.628 0.000 0.810 297 G HN 0.406 nan 8.290 nan 0.000 0.508 298 R N -1.675 118.775 120.500 -0.083 0.000 3.502 298 R HA -0.145 4.192 4.340 -0.005 0.000 0.266 298 R C 0.294 176.643 176.300 0.082 0.000 1.077 298 R CA 0.458 56.585 56.100 0.045 0.000 0.718 298 R CB -2.767 27.593 30.300 0.099 0.000 1.120 298 R HN 0.480 nan 8.270 nan 0.000 0.457 299 V N 2.935 122.867 119.914 0.029 0.000 2.421 299 V HA 0.191 4.308 4.120 -0.005 0.000 0.271 299 V C 1.240 177.341 176.094 0.013 0.000 1.031 299 V CA 0.330 62.647 62.300 0.028 0.000 1.032 299 V CB 0.519 32.343 31.823 0.002 0.000 1.009 299 V HN 0.325 nan 8.190 nan 0.000 0.477 300 R N 2.845 123.355 120.500 0.017 0.000 2.680 300 R HA 0.451 4.788 4.340 -0.005 0.000 0.269 300 R C -1.125 175.152 176.300 -0.040 0.000 1.026 300 R CA -0.930 55.164 56.100 -0.011 0.000 0.889 300 R CB 1.416 31.728 30.300 0.019 0.000 1.241 300 R HN 0.485 nan 8.270 nan 0.000 0.463 301 N N 0.849 119.477 118.700 -0.120 0.000 2.482 301 N HA 0.075 4.812 4.740 -0.005 0.000 0.260 301 N C -0.967 174.528 175.510 -0.024 0.000 1.236 301 N CA -0.124 52.820 53.050 -0.176 0.000 0.938 301 N CB 0.475 38.644 38.487 -0.529 0.000 1.128 301 N HN 0.417 nan 8.380 nan 0.000 0.448 302 D N 0.891 121.333 120.400 0.070 0.000 2.472 302 D HA 0.033 4.670 4.640 -0.005 0.000 0.237 302 D C 0.272 176.662 176.300 0.150 0.000 1.141 302 D CA 0.220 54.325 54.000 0.173 0.000 0.875 302 D CB 0.464 41.465 40.800 0.335 0.000 1.192 302 D HN 0.302 nan 8.370 nan 0.000 0.450 303 I N 1.625 122.276 120.570 0.135 0.000 2.668 303 I HA -0.171 3.996 4.170 -0.005 0.000 0.285 303 I C 1.198 177.419 176.117 0.173 0.000 1.168 303 I CA 0.407 61.787 61.300 0.133 0.000 1.424 303 I CB 0.125 38.182 38.000 0.095 0.000 1.377 303 I HN 0.537 nan 8.210 nan 0.000 0.560 304 S N 4.178 120.000 115.700 0.203 0.000 3.533 304 S HA -0.317 4.149 4.470 -0.005 0.000 0.347 304 S C -0.109 174.652 174.600 0.268 0.000 1.101 304 S CA 1.346 59.663 58.200 0.194 0.000 1.009 304 S CB -1.757 61.511 63.200 0.114 0.000 0.916 304 S HN 0.994 nan 8.310 nan 0.000 0.496 305 H N -0.782 118.413 119.070 0.208 0.000 2.750 305 H HA 0.492 5.045 4.556 -0.005 0.000 0.261 305 H C 0.185 175.629 175.328 0.193 0.000 1.387 305 H CA -0.497 55.650 56.048 0.165 0.000 1.557 305 H CB -0.025 29.806 29.762 0.115 0.000 1.756 305 H HN 0.384 nan 8.280 nan 0.000 0.580 306 H N 1.121 120.093 119.070 -0.164 0.000 2.555 306 H HA 0.035 4.587 4.556 -0.005 0.000 0.269 306 H C 1.711 176.897 175.328 -0.236 0.000 0.988 306 H CA 1.273 57.231 56.048 -0.149 0.000 1.178 306 H CB 0.540 30.257 29.762 -0.076 0.000 1.373 306 H HN 0.538 nan 8.280 nan 0.000 0.588 307 S N -0.973 114.512 115.700 -0.357 0.000 2.634 307 S HA 0.189 4.656 4.470 -0.005 0.000 0.221 307 S C 1.165 175.570 174.600 -0.326 0.000 0.952 307 S CA -0.051 57.959 58.200 -0.318 0.000 0.930 307 S CB 0.110 63.166 63.200 -0.240 0.000 0.780 307 S HN 0.311 nan 8.310 nan 0.000 0.498 308 G N 1.310 109.908 108.800 -0.337 0.000 2.417 308 G HA2 0.652 4.609 3.960 -0.005 0.000 0.320 308 G HA3 0.652 4.609 3.960 -0.005 0.000 0.320 308 G C -0.919 173.889 174.900 -0.153 0.000 1.204 308 G CA -0.544 44.507 45.100 -0.081 0.000 0.923 308 G HN 0.319 nan 8.290 nan 0.000 0.466 309 I N 2.197 122.601 120.570 -0.277 0.000 2.498 309 I HA 0.364 4.531 4.170 -0.005 0.000 0.290 309 I C -0.999 175.019 176.117 -0.165 0.000 1.032 309 I CA -0.906 60.287 61.300 -0.178 0.000 1.073 309 I CB 2.173 40.092 38.000 -0.136 0.000 1.251 309 I HN 0.394 nan 8.210 nan 0.000 0.426 310 N N 7.514 126.203 118.700 -0.018 0.000 2.314 310 N HA 0.793 5.530 4.740 -0.005 0.000 0.304 310 N C -0.975 174.591 175.510 0.093 0.000 1.073 310 N CA -0.442 52.655 53.050 0.078 0.000 0.822 310 N CB 3.154 41.742 38.487 0.168 0.000 1.280 310 N HN 0.526 nan 8.380 nan 0.000 0.489 311 L N -2.308 118.988 121.223 0.121 0.000 2.653 311 L HA 0.660 4.997 4.340 -0.005 0.000 0.257 311 L C -1.954 175.042 176.870 0.209 0.000 0.969 311 L CA -1.024 53.917 54.840 0.168 0.000 0.869 311 L CB 1.542 43.655 42.059 0.089 0.000 1.439 311 L HN 0.330 nan 8.230 nan 0.000 0.414 312 W N 1.445 122.798 121.300 0.088 0.000 2.551 312 W HA 0.764 5.420 4.660 -0.006 0.000 0.330 312 W C -0.733 175.888 176.519 0.170 0.000 1.063 312 W CA -0.532 56.895 57.345 0.138 0.000 1.222 312 W CB 2.164 31.745 29.460 0.202 0.000 1.349 312 W HN 0.271 nan 8.180 nan 0.000 0.536 313 V N 4.018 124.101 119.914 0.281 0.000 2.483 313 V HA 0.530 4.646 4.120 -0.005 0.000 0.297 313 V C -0.779 175.440 176.094 0.209 0.000 1.027 313 V CA -1.077 61.357 62.300 0.224 0.000 0.855 313 V CB 1.386 33.281 31.823 0.120 0.000 0.995 313 V HN 0.252 nan 8.190 nan 0.000 0.424 314 V N 3.758 123.812 119.914 0.232 0.000 2.531 314 V HA 0.840 4.957 4.120 -0.005 0.000 0.301 314 V C 0.218 176.398 176.094 0.142 0.000 1.034 314 V CA -0.508 61.875 62.300 0.139 0.000 0.865 314 V CB 1.863 33.688 31.823 0.002 0.000 0.995 314 V HN 0.988 nan 8.190 nan 0.000 0.424 315 A N 2.558 125.474 122.820 0.159 0.000 2.317 315 A HA 0.583 4.900 4.320 -0.005 0.000 0.327 315 A C 0.610 178.274 177.584 0.133 0.000 1.178 315 A CA -0.473 51.653 52.037 0.148 0.000 0.817 315 A CB 0.781 19.875 19.000 0.158 0.000 1.189 315 A HN 0.809 nan 8.150 nan 0.000 0.489 316 D N 0.646 121.107 120.400 0.102 0.000 2.123 316 D HA -0.068 4.569 4.640 -0.005 0.000 0.200 316 D C -0.115 176.236 176.300 0.085 0.000 0.976 316 D CA 1.406 55.459 54.000 0.089 0.000 0.831 316 D CB 0.332 41.177 40.800 0.074 0.000 0.974 316 D HN 0.515 nan 8.370 nan 0.000 0.469 317 N N 0.437 119.179 118.700 0.071 0.000 2.690 317 N HA 0.015 4.752 4.740 -0.005 0.000 0.255 317 N C 0.310 175.836 175.510 0.027 0.000 1.195 317 N CA -0.163 52.915 53.050 0.048 0.000 0.790 317 N CB 1.286 39.797 38.487 0.040 0.000 1.216 317 N HN -0.222 nan 8.380 nan 0.000 0.528 318 V N 3.484 123.401 119.914 0.004 0.000 2.667 318 V HA -0.143 3.974 4.120 -0.005 0.000 0.252 318 V C 2.646 178.699 176.094 -0.068 0.000 1.065 318 V CA 2.722 64.987 62.300 -0.059 0.000 1.083 318 V CB -0.323 31.361 31.823 -0.230 0.000 0.692 318 V HN 0.700 nan 8.190 nan 0.000 0.468 319 R N 0.180 120.649 120.500 -0.052 0.000 2.096 319 R HA -0.137 4.199 4.340 -0.005 0.000 0.235 319 R C 2.288 178.574 176.300 -0.024 0.000 1.127 319 R CA 2.056 58.133 56.100 -0.040 0.000 0.968 319 R CB -0.925 29.358 30.300 -0.029 0.000 0.861 319 R HN 0.661 nan 8.270 nan 0.000 0.440 320 K N -0.400 119.995 120.400 -0.009 0.000 2.155 320 K HA -0.031 4.286 4.320 -0.005 0.000 0.203 320 K C 2.431 179.032 176.600 0.001 0.000 1.052 320 K CA 0.996 57.283 56.287 0.000 0.000 0.948 320 K CB -0.522 31.986 32.500 0.014 0.000 0.728 320 K HN 0.402 nan 8.250 nan 0.000 0.448 321 G N 0.728 109.529 108.800 0.001 0.000 2.446 321 G HA2 -0.314 3.643 3.960 -0.005 0.000 0.217 321 G HA3 -0.314 3.643 3.960 -0.005 0.000 0.217 321 G C 1.542 176.437 174.900 -0.009 0.000 1.168 321 G CA 1.066 46.168 45.100 0.003 0.000 0.771 321 G HN 0.428 nan 8.290 nan 0.000 0.551 322 A N 1.209 124.015 122.820 -0.022 0.000 1.877 322 A HA 0.241 4.558 4.320 -0.005 0.000 0.216 322 A C 2.872 180.442 177.584 -0.024 0.000 1.186 322 A CA 2.494 54.515 52.037 -0.026 0.000 0.620 322 A CB -0.986 17.994 19.000 -0.033 0.000 0.822 322 A HN 0.901 nan 8.150 nan 0.000 0.443 323 A N -1.037 121.768 122.820 -0.025 0.000 1.883 323 A HA -0.146 4.171 4.320 -0.005 0.000 0.217 323 A C 2.325 179.894 177.584 -0.026 0.000 1.186 323 A CA 2.503 54.522 52.037 -0.029 0.000 0.624 323 A CB -1.441 17.541 19.000 -0.029 0.000 0.822 323 A HN 0.441 nan 8.150 nan 0.000 0.444 324 T N 0.168 114.716 114.554 -0.010 0.000 2.720 324 T HA -0.170 4.177 4.350 -0.005 0.000 0.268 324 T C 1.987 176.685 174.700 -0.003 0.000 1.037 324 T CA 1.328 63.428 62.100 0.001 0.000 1.144 324 T CB -0.468 68.409 68.868 0.015 0.000 0.864 324 T HN 0.635 nan 8.240 nan 0.000 0.444 325 N N 0.986 119.681 118.700 -0.009 0.000 2.069 325 N HA -0.145 4.592 4.740 -0.005 0.000 0.191 325 N C 2.138 177.633 175.510 -0.025 0.000 1.031 325 N CA 1.516 54.558 53.050 -0.013 0.000 0.852 325 N CB -0.198 38.277 38.487 -0.019 0.000 1.018 325 N HN 0.392 nan 8.380 nan 0.000 0.423 326 A N 0.838 123.636 122.820 -0.036 0.000 1.883 326 A HA -0.086 4.231 4.320 -0.005 0.000 0.217 326 A C 2.502 180.039 177.584 -0.079 0.000 1.186 326 A CA 1.494 53.498 52.037 -0.055 0.000 0.624 326 A CB -0.826 18.143 19.000 -0.053 0.000 0.822 326 A HN 0.204 nan 8.150 nan 0.000 0.444 327 V N -0.102 119.765 119.914 -0.078 0.000 2.427 327 V HA -0.298 3.818 4.120 -0.005 0.000 0.248 327 V C 2.591 178.679 176.094 -0.009 0.000 1.051 327 V CA 2.115 64.353 62.300 -0.103 0.000 1.048 327 V CB -0.940 30.834 31.823 -0.083 0.000 0.666 327 V HN 0.628 nan 8.190 nan 0.000 0.456 328 Q N -0.366 119.442 119.800 0.014 0.000 2.096 328 Q HA -0.201 4.135 4.340 -0.005 0.000 0.204 328 Q C 2.267 178.288 176.000 0.035 0.000 0.982 328 Q CA 1.940 57.767 55.803 0.041 0.000 0.850 328 Q CB -0.282 28.473 28.738 0.028 0.000 0.901 328 Q HN 0.590 nan 8.270 nan 0.000 0.422 329 I N 0.474 121.043 120.570 -0.002 0.000 2.179 329 I HA -0.291 3.876 4.170 -0.005 0.000 0.242 329 I C 2.428 178.532 176.117 -0.022 0.000 1.088 329 I CA 1.004 62.293 61.300 -0.018 0.000 1.357 329 I CB -0.444 37.524 38.000 -0.054 0.000 1.051 329 I HN 0.169 nan 8.210 nan 0.000 0.409 330 A N 0.374 123.169 122.820 -0.042 0.000 1.940 330 A HA -0.240 4.077 4.320 -0.005 0.000 0.219 330 A C 2.192 179.879 177.584 0.172 0.000 1.176 330 A CA 1.794 53.811 52.037 -0.034 0.000 0.631 330 A CB -0.579 18.276 19.000 -0.243 0.000 0.814 330 A HN 0.463 nan 8.150 nan 0.000 0.446 331 E N -0.264 120.082 120.200 0.243 0.000 2.051 331 E HA -0.133 4.214 4.350 -0.005 0.000 0.192 331 E C 1.923 178.568 176.600 0.076 0.000 0.991 331 E CA 1.226 57.742 56.400 0.194 0.000 0.799 331 E CB -0.264 29.535 29.700 0.165 0.000 0.748 331 E HN 0.635 nan 8.360 nan 0.000 0.449 332 L N 0.433 121.708 121.223 0.087 0.000 2.141 332 L HA -0.161 4.176 4.340 -0.005 0.000 0.209 332 L C 2.427 179.419 176.870 0.204 0.000 1.094 332 L CA 0.194 55.106 54.840 0.120 0.000 0.763 332 L CB -0.246 41.891 42.059 0.131 0.000 0.908 332 L HN 0.175 nan 8.230 nan 0.000 0.437 333 L N -0.455 120.849 121.223 0.134 0.000 1.989 333 L HA -0.196 4.141 4.340 -0.005 0.000 0.211 333 L C 2.437 179.422 176.870 0.191 0.000 1.071 333 L CA 1.693 56.620 54.840 0.146 0.000 0.749 333 L CB -0.453 41.537 42.059 -0.116 0.000 0.890 333 L HN -0.085 nan 8.230 nan 0.000 0.431 334 V N -0.252 119.597 119.914 -0.108 0.000 2.255 334 V HA -0.319 3.798 4.120 -0.005 0.000 0.247 334 V C 2.783 178.865 176.094 -0.020 0.000 1.051 334 V CA 2.225 64.323 62.300 -0.336 0.000 1.018 334 V CB -0.646 30.815 31.823 -0.603 0.000 0.641 334 V HN 0.491 nan 8.190 nan 0.000 0.445 335 R N -0.320 120.186 120.500 0.010 0.000 2.066 335 R HA -0.154 4.182 4.340 -0.005 0.000 0.232 335 R C 1.734 178.056 176.300 0.037 0.000 1.131 335 R CA 1.977 58.096 56.100 0.032 0.000 0.955 335 R CB -0.150 30.160 30.300 0.017 0.000 0.851 335 R HN 0.505 nan 8.270 nan 0.000 0.432 336 D N -1.754 118.668 120.400 0.037 0.000 2.389 336 D HA 0.008 4.645 4.640 -0.005 0.000 0.206 336 D C 0.559 176.639 176.300 -0.367 0.000 1.055 336 D CA 0.703 54.597 54.000 -0.176 0.000 0.856 336 D CB 0.426 41.062 40.800 -0.272 0.000 0.957 336 D HN 0.299 nan 8.370 nan 0.000 0.509 337 Y N -1.467 118.918 120.300 0.142 0.000 2.512 337 Y HA 0.244 4.790 4.550 -0.005 0.000 0.268 337 Y C 0.657 176.607 175.900 0.084 0.000 1.102 337 Y CA -0.408 57.780 58.100 0.148 0.000 1.261 337 Y CB 0.437 39.021 38.460 0.207 0.000 1.250 337 Y HN -0.230 nan 8.280 nan 0.000 0.506 338 F N 0.000 120.038 119.950 0.146 0.000 2.286 338 F HA 0.000 4.524 4.527 -0.005 0.000 0.279 338 F CA 0.000 58.089 58.000 0.148 0.000 1.383 338 F CB 0.000 39.034 39.000 0.057 0.000 1.145 338 F HN 0.000 nan 8.300 nan 0.000 0.574