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 2io4_1_C DATA FIRST_RESID 1 DATA SEQUENCE MVKIVYPNAK DFFSFINSIT NVTDSIILNF TEDGIFSRHL TEDKVLMAIM DATA SEQUENCE RIPKDVLSEY SIDSPTSVKL DVSSVKKILS KASSKKATIE LTETDSGLKI DATA SEQUENCE IIRDEKSGAK STIYIKAEKG QVEQLTEPKV NLAVNFTTDE SVLNVIAADV DATA SEQUENCE TLVGEEMRIS TEEDKIKIEA GEEGKRYVAF LMKDKPLKEL SIDTSASSSY DATA SEQUENCE SAEMFKDAVK GLRGFSAPTM VSFGENLPMK IDVEAVSGGH MIFWIAPRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.193 176.300 -0.179 0.000 1.140 1 M CA 0.000 55.233 55.300 -0.111 0.000 0.988 1 M CB 0.000 32.541 32.600 -0.098 0.000 1.302 2 V N 2.590 122.363 119.914 -0.235 0.000 2.569 2 V HA 0.570 4.696 4.120 0.010 0.000 0.301 2 V C -0.832 175.062 176.094 -0.333 0.000 1.044 2 V CA -0.744 61.330 62.300 -0.377 0.000 0.874 2 V CB 2.259 33.723 31.823 -0.598 0.000 1.002 2 V HN 0.762 nan 8.190 nan 0.000 0.424 3 K N 4.986 125.187 120.400 -0.332 0.000 2.471 3 K HA 0.819 5.144 4.320 0.010 0.000 0.252 3 K C -1.736 174.723 176.600 -0.235 0.000 0.938 3 K CA -0.521 55.623 56.287 -0.238 0.000 0.796 3 K CB 1.807 34.203 32.500 -0.173 0.000 1.161 3 K HN 0.658 nan 8.250 nan 0.000 0.425 4 I N 3.380 123.857 120.570 -0.156 0.000 2.656 4 I HA 0.348 4.523 4.170 0.010 0.000 0.292 4 I C -1.033 175.033 176.117 -0.085 0.000 1.144 4 I CA -1.207 60.023 61.300 -0.117 0.000 1.038 4 I CB 2.301 40.242 38.000 -0.098 0.000 1.244 4 I HN 0.178 nan 8.210 nan 0.000 0.420 5 V N 5.653 125.504 119.914 -0.105 0.000 2.540 5 V HA 0.446 4.572 4.120 0.010 0.000 0.302 5 V C -1.061 174.989 176.094 -0.074 0.000 1.035 5 V CA -0.710 61.571 62.300 -0.031 0.000 0.873 5 V CB 1.636 33.453 31.823 -0.009 0.000 0.992 5 V HN 0.452 nan 8.190 nan 0.000 0.428 6 Y N 4.895 125.179 120.300 -0.027 0.000 2.360 6 Y HA 0.392 4.947 4.550 0.008 0.000 0.337 6 Y C -1.675 174.232 175.900 0.011 0.000 1.039 6 Y CA -2.236 55.870 58.100 0.011 0.000 1.109 6 Y CB 1.712 40.176 38.460 0.007 0.000 1.201 6 Y HN 0.442 nan 8.280 nan 0.000 0.458 7 P HA -0.113 nan 4.420 nan 0.000 0.216 7 P C -0.017 177.363 177.300 0.134 0.000 1.153 7 P CA 1.245 64.421 63.100 0.126 0.000 0.844 7 P CB 0.397 32.158 31.700 0.102 0.000 0.787 8 N N -0.637 118.169 118.700 0.178 0.000 2.485 8 N HA 0.315 5.060 4.740 0.010 0.000 0.243 8 N C 0.749 176.363 175.510 0.173 0.000 0.987 8 N CA -0.172 52.975 53.050 0.162 0.000 0.940 8 N CB 1.048 39.636 38.487 0.168 0.000 1.122 8 N HN -0.156 nan 8.380 nan 0.000 0.509 9 A N 4.314 127.221 122.820 0.144 0.000 1.898 9 A HA -0.092 4.234 4.320 0.010 0.000 0.216 9 A C 2.110 179.908 177.584 0.357 0.000 1.181 9 A CA 0.967 53.113 52.037 0.181 0.000 0.620 9 A CB -0.243 18.904 19.000 0.246 0.000 0.819 9 A HN 0.615 nan 8.150 nan 0.000 0.442 10 K N -0.023 120.534 120.400 0.262 0.000 2.023 10 K HA -0.271 4.055 4.320 0.010 0.000 0.227 10 K C 1.575 178.261 176.600 0.144 0.000 1.054 10 K CA 2.374 58.771 56.287 0.184 0.000 0.977 10 K CB -0.673 31.866 32.500 0.065 0.000 0.733 10 K HN 0.456 nan 8.250 nan 0.000 0.451 11 D N -0.430 120.027 120.400 0.095 0.000 2.149 11 D HA -0.151 4.495 4.640 0.010 0.000 0.198 11 D C 1.720 178.101 176.300 0.135 0.000 0.990 11 D CA 0.709 54.713 54.000 0.007 0.000 0.839 11 D CB -0.391 40.507 40.800 0.163 0.000 0.948 11 D HN 0.220 nan 8.370 nan 0.000 0.460 12 F N 0.411 120.396 119.950 0.057 0.000 2.095 12 F HA -0.218 4.315 4.527 0.009 0.000 0.298 12 F C 1.900 177.598 175.800 -0.169 0.000 1.104 12 F CA 1.369 59.308 58.000 -0.102 0.000 1.232 12 F CB -0.326 38.332 39.000 -0.569 0.000 0.987 12 F HN -0.145 nan 8.300 nan 0.000 0.475 13 F N -0.050 119.940 119.950 0.067 0.000 2.259 13 F HA -0.112 4.421 4.527 0.010 0.000 0.298 13 F C 2.632 178.347 175.800 -0.143 0.000 1.088 13 F CA 1.304 59.276 58.000 -0.046 0.000 1.358 13 F CB -1.210 37.803 39.000 0.023 0.000 1.040 13 F HN -0.135 nan 8.300 nan 0.000 0.505 14 S N 0.095 115.755 115.700 -0.066 0.000 2.356 14 S HA -0.175 4.300 4.470 0.010 0.000 0.223 14 S C 1.948 176.447 174.600 -0.167 0.000 1.032 14 S CA 1.308 59.298 58.200 -0.351 0.000 1.005 14 S CB -0.761 61.895 63.200 -0.907 0.000 0.867 14 S HN 0.266 nan 8.310 nan 0.000 0.449 15 F N 1.580 121.562 119.950 0.053 0.000 2.095 15 F HA -0.144 4.389 4.527 0.010 0.000 0.298 15 F C 2.166 177.955 175.800 -0.019 0.000 1.104 15 F CA 0.733 58.819 58.000 0.143 0.000 1.232 15 F CB -0.357 38.654 39.000 0.019 0.000 0.987 15 F HN 0.184 nan 8.300 nan 0.000 0.475 16 I N -0.199 120.373 120.570 0.005 0.000 2.315 16 I HA -0.289 3.886 4.170 0.010 0.000 0.248 16 I C 2.225 178.349 176.117 0.012 0.000 1.117 16 I CA 1.258 62.512 61.300 -0.077 0.000 1.404 16 I CB -1.497 36.364 38.000 -0.232 0.000 1.071 16 I HN 0.302 nan 8.210 nan 0.000 0.419 17 N N 1.004 119.723 118.700 0.032 0.000 2.120 17 N HA -0.142 4.604 4.740 0.010 0.000 0.188 17 N C 1.929 177.493 175.510 0.091 0.000 1.024 17 N CA 1.647 54.723 53.050 0.043 0.000 0.852 17 N CB 0.255 38.748 38.487 0.009 0.000 1.003 17 N HN 0.244 nan 8.380 nan 0.000 0.424 18 S N 1.307 117.107 115.700 0.167 0.000 2.353 18 S HA -0.080 4.396 4.470 0.010 0.000 0.222 18 S C 2.099 176.860 174.600 0.268 0.000 1.035 18 S CA 0.858 59.236 58.200 0.297 0.000 1.025 18 S CB -0.288 63.183 63.200 0.452 0.000 0.902 18 S HN 0.309 nan 8.310 nan 0.000 0.440 19 I N 1.397 122.066 120.570 0.165 0.000 2.399 19 I HA -0.215 3.961 4.170 0.010 0.000 0.254 19 I C 2.360 178.523 176.117 0.077 0.000 1.146 19 I CA 1.054 62.411 61.300 0.095 0.000 1.412 19 I CB -0.602 37.422 38.000 0.039 0.000 1.076 19 I HN 0.255 nan 8.210 nan 0.000 0.432 20 T N 0.376 114.972 114.554 0.069 0.000 3.007 20 T HA -0.092 4.264 4.350 0.010 0.000 0.270 20 T C 1.367 176.101 174.700 0.056 0.000 1.107 20 T CA 1.149 63.270 62.100 0.035 0.000 1.118 20 T CB -0.426 68.458 68.868 0.026 0.000 0.889 20 T HN 0.433 nan 8.240 nan 0.000 0.506 21 N N 0.108 118.873 118.700 0.109 0.000 2.512 21 N HA 0.009 4.755 4.740 0.010 0.000 0.183 21 N C 1.373 176.948 175.510 0.110 0.000 1.073 21 N CA 0.362 53.468 53.050 0.093 0.000 0.911 21 N CB 0.154 38.693 38.487 0.086 0.000 0.964 21 N HN 0.201 nan 8.380 nan 0.000 0.447 22 V N -1.612 118.384 119.914 0.137 0.000 3.212 22 V HA 0.163 4.288 4.120 0.010 0.000 0.244 22 V C 0.686 176.817 176.094 0.062 0.000 1.151 22 V CA 0.702 63.080 62.300 0.130 0.000 1.119 22 V CB 0.944 32.879 31.823 0.186 0.000 0.838 22 V HN 0.222 nan 8.190 nan 0.000 0.470 23 T N -0.639 113.918 114.554 0.005 0.000 2.853 23 T HA 0.281 4.637 4.350 0.010 0.000 0.311 23 T C -0.510 174.146 174.700 -0.075 0.000 1.307 23 T CA 0.106 62.170 62.100 -0.060 0.000 1.019 23 T CB 1.930 70.689 68.868 -0.181 0.000 1.264 23 T HN 0.352 nan 8.240 nan 0.000 0.497 24 D N 0.805 121.166 120.400 -0.064 0.000 2.392 24 D HA 0.151 4.797 4.640 0.010 0.000 0.206 24 D C 0.768 177.030 176.300 -0.063 0.000 1.046 24 D CA 0.084 54.056 54.000 -0.047 0.000 0.865 24 D CB 0.066 40.855 40.800 -0.019 0.000 0.969 24 D HN 0.468 nan 8.370 nan 0.000 0.509 25 S N -0.299 115.344 115.700 -0.095 0.000 2.621 25 S HA 0.735 5.210 4.470 0.010 0.000 0.302 25 S C -0.247 174.214 174.600 -0.231 0.000 1.093 25 S CA -0.879 57.261 58.200 -0.098 0.000 1.017 25 S CB 1.863 65.037 63.200 -0.042 0.000 1.077 25 S HN 0.145 nan 8.310 nan 0.000 0.517 26 I N 1.031 121.506 120.570 -0.157 0.000 2.686 26 I HA 0.450 4.626 4.170 0.010 0.000 0.295 26 I C -1.193 174.963 176.117 0.065 0.000 1.114 26 I CA -0.837 60.352 61.300 -0.184 0.000 1.038 26 I CB 2.128 40.057 38.000 -0.117 0.000 1.238 26 I HN 0.603 nan 8.210 nan 0.000 0.420 27 I N 6.094 126.865 120.570 0.335 0.000 2.389 27 I HA 0.408 4.584 4.170 0.010 0.000 0.288 27 I C -0.661 175.396 176.117 -0.100 0.000 0.999 27 I CA -0.492 60.857 61.300 0.081 0.000 1.129 27 I CB 1.494 39.505 38.000 0.019 0.000 1.288 27 I HN 0.250 nan 8.210 nan 0.000 0.444 28 L N 6.653 127.739 121.223 -0.228 0.000 2.334 28 L HA 0.502 4.848 4.340 0.010 0.000 0.275 28 L C -0.232 176.197 176.870 -0.735 0.000 1.036 28 L CA -0.646 53.899 54.840 -0.493 0.000 0.807 28 L CB 0.996 42.752 42.059 -0.505 0.000 1.231 28 L HN 0.558 nan 8.230 nan 0.000 0.438 29 N N 2.838 120.965 118.700 -0.955 0.000 2.442 29 N HA 0.379 5.125 4.740 0.010 0.000 0.274 29 N C -1.409 173.711 175.510 -0.651 0.000 1.002 29 N CA -0.324 52.222 53.050 -0.840 0.000 0.910 29 N CB 1.797 39.545 38.487 -1.231 0.000 1.244 29 N HN 0.322 nan 8.380 nan 0.000 0.492 30 F N 1.261 121.191 119.950 -0.032 0.000 2.313 30 F HA 0.258 4.789 4.527 0.007 0.000 0.369 30 F C 1.392 177.276 175.800 0.140 0.000 1.109 30 F CA -0.683 57.383 58.000 0.110 0.000 1.132 30 F CB 0.962 40.015 39.000 0.089 0.000 1.291 30 F HN 0.233 nan 8.300 nan 0.000 0.496 31 T N -1.870 112.886 114.554 0.337 0.000 2.919 31 T HA 0.333 4.688 4.350 0.010 0.000 0.282 31 T C 0.890 175.768 174.700 0.297 0.000 1.020 31 T CA -0.661 61.593 62.100 0.256 0.000 0.994 31 T CB 1.547 70.545 68.868 0.216 0.000 1.180 31 T HN 0.382 nan 8.240 nan 0.000 0.566 32 E N 0.119 120.438 120.200 0.198 0.000 2.265 32 E HA -0.083 4.272 4.350 0.010 0.000 0.196 32 E C 1.387 178.090 176.600 0.172 0.000 0.996 32 E CA 1.183 57.697 56.400 0.189 0.000 0.832 32 E CB -0.133 29.632 29.700 0.108 0.000 0.756 32 E HN 0.575 nan 8.360 nan 0.000 0.491 33 D N -1.091 119.373 120.400 0.107 0.000 2.213 33 D HA 0.114 4.760 4.640 0.010 0.000 0.205 33 D C 1.098 177.327 176.300 -0.117 0.000 0.961 33 D CA 1.204 55.212 54.000 0.013 0.000 0.853 33 D CB 0.630 41.434 40.800 0.007 0.000 0.967 33 D HN 0.249 nan 8.370 nan 0.000 0.496 34 G N 0.169 108.884 108.800 -0.141 0.000 2.291 34 G HA2 0.038 4.004 3.960 0.010 0.000 0.249 34 G HA3 0.038 4.004 3.960 0.010 0.000 0.249 34 G C -1.450 173.387 174.900 -0.106 0.000 1.340 34 G CA -0.813 43.986 45.100 -0.503 0.000 1.017 34 G HN 0.059 nan 8.290 nan 0.000 0.470 35 I N 1.461 121.956 120.570 -0.126 0.000 2.331 35 I HA 0.650 4.825 4.170 0.010 0.000 0.292 35 I C -0.127 175.977 176.117 -0.022 0.000 0.998 35 I CA -0.602 60.667 61.300 -0.052 0.000 1.267 35 I CB 1.177 39.176 38.000 -0.003 0.000 1.386 35 I HN 0.616 nan 8.210 nan 0.000 0.476 36 F N 4.317 124.160 119.950 -0.180 0.000 2.599 36 F HA 0.813 5.347 4.527 0.011 0.000 0.311 36 F C -0.837 174.857 175.800 -0.177 0.000 1.076 36 F CA -0.842 57.057 58.000 -0.168 0.000 0.937 36 F CB 1.956 40.877 39.000 -0.131 0.000 1.282 36 F HN 0.332 nan 8.300 nan 0.000 0.460 37 S N 1.931 117.625 115.700 -0.010 0.000 2.575 37 S HA 0.719 5.195 4.470 0.010 0.000 0.278 37 S C -1.469 173.206 174.600 0.125 0.000 1.139 37 S CA -0.828 57.313 58.200 -0.099 0.000 0.954 37 S CB 1.154 64.317 63.200 -0.062 0.000 1.054 37 S HN 1.120 nan 8.310 nan 0.000 0.483 38 R N 3.460 123.982 120.500 0.036 0.000 2.532 38 R HA 0.673 5.019 4.340 0.010 0.000 0.297 38 R C -1.316 174.840 176.300 -0.239 0.000 0.984 38 R CA -0.669 55.435 56.100 0.007 0.000 0.884 38 R CB 0.970 31.316 30.300 0.077 0.000 1.182 38 R HN 0.610 nan 8.270 nan 0.000 0.442 39 H N 2.187 121.278 119.070 0.034 0.000 2.949 39 H HA 0.579 5.139 4.556 0.007 0.000 0.356 39 H C -1.468 173.889 175.328 0.050 0.000 1.212 39 H CA -0.946 55.122 56.048 0.033 0.000 1.136 39 H CB 2.326 32.102 29.762 0.024 0.000 1.869 39 H HN 0.389 nan 8.280 nan 0.000 0.556 40 L N 1.401 122.742 121.223 0.196 0.000 2.493 40 L HA 0.206 4.552 4.340 0.010 0.000 0.265 40 L C 0.078 177.023 176.870 0.124 0.000 0.954 40 L CA -0.473 54.448 54.840 0.134 0.000 0.844 40 L CB 1.718 43.829 42.059 0.085 0.000 1.302 40 L HN 0.842 nan 8.230 nan 0.000 0.405 41 T N 0.246 114.870 114.554 0.116 0.000 2.906 41 T HA 0.105 4.461 4.350 0.010 0.000 0.320 41 T C 1.037 175.782 174.700 0.075 0.000 1.088 41 T CA 0.056 62.212 62.100 0.093 0.000 1.120 41 T CB 0.491 69.414 68.868 0.092 0.000 1.000 41 T HN 0.668 nan 8.240 nan 0.000 0.550 42 E N 1.377 121.613 120.200 0.061 0.000 2.070 42 E HA -0.183 4.172 4.350 0.010 0.000 0.197 42 E C 1.805 178.434 176.600 0.048 0.000 1.004 42 E CA 1.801 58.231 56.400 0.050 0.000 0.805 42 E CB -0.333 29.391 29.700 0.040 0.000 0.744 42 E HN 0.949 nan 8.360 nan 0.000 0.451 43 D N -0.133 120.297 120.400 0.050 0.000 2.378 43 D HA -0.139 4.507 4.640 0.010 0.000 0.222 43 D C 0.553 176.886 176.300 0.055 0.000 0.980 43 D CA 0.862 54.891 54.000 0.048 0.000 0.907 43 D CB -0.015 40.814 40.800 0.048 0.000 0.899 43 D HN 0.126 nan 8.370 nan 0.000 0.527 44 K N -2.326 118.112 120.400 0.063 0.000 3.548 44 K HA -0.158 4.168 4.320 0.010 0.000 0.296 44 K C 0.877 177.528 176.600 0.085 0.000 1.324 44 K CA 0.822 57.148 56.287 0.065 0.000 0.976 44 K CB -1.544 30.985 32.500 0.048 0.000 1.294 44 K HN 0.143 nan 8.250 nan 0.000 0.464 45 V N -0.207 119.766 119.914 0.097 0.000 2.649 45 V HA 0.082 4.207 4.120 0.010 0.000 0.248 45 V C 0.779 176.967 176.094 0.156 0.000 1.054 45 V CA 1.381 63.754 62.300 0.122 0.000 1.073 45 V CB -0.066 31.825 31.823 0.113 0.000 0.699 45 V HN 0.284 nan 8.190 nan 0.000 0.463 46 L N 0.269 121.585 121.223 0.155 0.000 2.333 46 L HA 0.592 4.938 4.340 0.010 0.000 0.280 46 L C -0.638 176.363 176.870 0.218 0.000 1.004 46 L CA -0.063 54.896 54.840 0.199 0.000 0.820 46 L CB 1.518 43.684 42.059 0.179 0.000 1.247 46 L HN 0.114 nan 8.230 nan 0.000 0.416 47 M N 4.232 123.993 119.600 0.268 0.000 2.364 47 M HA 0.779 5.264 4.480 0.010 0.000 0.334 47 M C -0.873 175.553 176.300 0.209 0.000 1.107 47 M CA -0.535 54.902 55.300 0.227 0.000 0.988 47 M CB 1.731 34.446 32.600 0.192 0.000 1.673 47 M HN 0.782 nan 8.290 nan 0.000 0.441 48 A N 5.819 128.688 122.820 0.081 0.000 2.330 48 A HA 0.816 5.142 4.320 0.010 0.000 0.327 48 A C -1.119 176.405 177.584 -0.100 0.000 1.155 48 A CA -0.635 51.271 52.037 -0.217 0.000 0.803 48 A CB 0.688 19.555 19.000 -0.221 0.000 1.208 48 A HN 0.886 nan 8.150 nan 0.000 0.477 49 I N 2.811 123.280 120.570 -0.169 0.000 2.439 49 I HA 0.298 4.473 4.170 0.010 0.000 0.285 49 I C -0.244 175.831 176.117 -0.069 0.000 1.021 49 I CA -0.076 61.201 61.300 -0.039 0.000 1.091 49 I CB 1.854 39.874 38.000 0.033 0.000 1.242 49 I HN 0.749 nan 8.210 nan 0.000 0.439 50 M N 6.783 126.371 119.600 -0.021 0.000 2.209 50 M HA 0.487 4.973 4.480 0.010 0.000 0.355 50 M C -0.679 175.592 176.300 -0.047 0.000 1.171 50 M CA -0.387 54.872 55.300 -0.069 0.000 1.069 50 M CB 0.997 33.527 32.600 -0.116 0.000 1.622 50 M HN 0.536 nan 8.290 nan 0.000 0.459 51 R N 5.738 126.181 120.500 -0.095 0.000 2.468 51 R HA 0.515 4.860 4.340 0.010 0.000 0.302 51 R C -1.957 174.266 176.300 -0.129 0.000 1.041 51 R CA -0.194 55.877 56.100 -0.049 0.000 0.899 51 R CB 0.823 31.130 30.300 0.011 0.000 1.167 51 R HN 0.812 nan 8.270 nan 0.000 0.483 52 I N 7.091 127.566 120.570 -0.158 0.000 2.503 52 I HA 0.345 4.521 4.170 0.010 0.000 0.277 52 I C -2.003 174.019 176.117 -0.158 0.000 1.078 52 I CA -2.273 58.917 61.300 -0.183 0.000 1.184 52 I CB 1.497 39.364 38.000 -0.222 0.000 1.353 52 I HN 0.396 nan 8.210 nan 0.000 0.490 53 P HA 0.005 nan 4.420 nan 0.000 0.267 53 P C 0.537 177.703 177.300 -0.223 0.000 1.200 53 P CA -0.195 62.819 63.100 -0.144 0.000 0.772 53 P CB 0.745 32.401 31.700 -0.073 0.000 0.855 54 K N 2.353 122.556 120.400 -0.328 0.000 2.211 54 K HA -0.180 4.146 4.320 0.010 0.000 0.204 54 K C 0.883 177.375 176.600 -0.179 0.000 1.047 54 K CA 1.834 57.860 56.287 -0.436 0.000 0.935 54 K CB -0.569 31.666 32.500 -0.441 0.000 0.728 54 K HN 0.453 nan 8.250 nan 0.000 0.452 55 D N 1.763 122.100 120.400 -0.107 0.000 2.349 55 D HA -0.079 4.567 4.640 0.010 0.000 0.224 55 D C 1.803 178.082 176.300 -0.035 0.000 1.029 55 D CA 0.904 54.875 54.000 -0.047 0.000 0.879 55 D CB 0.318 41.101 40.800 -0.029 0.000 0.906 55 D HN 0.333 nan 8.370 nan 0.000 0.528 56 V N -1.616 118.268 119.914 -0.051 0.000 3.307 56 V HA 0.211 4.337 4.120 0.010 0.000 0.253 56 V C 1.085 177.173 176.094 -0.010 0.000 1.149 56 V CA -0.229 62.059 62.300 -0.019 0.000 1.112 56 V CB -0.551 31.267 31.823 -0.010 0.000 0.777 56 V HN -0.059 nan 8.190 nan 0.000 0.464 57 L N 1.759 122.951 121.223 -0.052 0.000 2.464 57 L HA 0.311 4.656 4.340 0.010 0.000 0.264 57 L C 1.954 178.810 176.870 -0.022 0.000 1.199 57 L CA 0.533 55.335 54.840 -0.064 0.000 0.818 57 L CB 0.759 42.725 42.059 -0.154 0.000 1.102 57 L HN 0.312 nan 8.230 nan 0.000 0.473 58 S N -1.064 114.630 115.700 -0.010 0.000 2.489 58 S HA 0.092 4.568 4.470 0.010 0.000 0.228 58 S C 0.325 174.925 174.600 -0.001 0.000 0.995 58 S CA 0.181 58.384 58.200 0.004 0.000 0.934 58 S CB -0.084 63.126 63.200 0.016 0.000 0.771 58 S HN 0.704 nan 8.310 nan 0.000 0.522 59 E N -0.683 119.510 120.200 -0.012 0.000 2.335 59 E HA 0.445 4.800 4.350 0.010 0.000 0.280 59 E C -2.263 174.366 176.600 0.049 0.000 0.918 59 E CA -0.609 55.794 56.400 0.005 0.000 0.765 59 E CB 1.969 31.657 29.700 -0.020 0.000 1.218 59 E HN 0.278 nan 8.360 nan 0.000 0.425 60 Y N 2.382 122.629 120.300 -0.089 0.000 2.484 60 Y HA 0.272 4.827 4.550 0.009 0.000 0.348 60 Y C -1.291 174.568 175.900 -0.069 0.000 1.103 60 Y CA -0.624 57.421 58.100 -0.091 0.000 1.317 60 Y CB 0.982 39.398 38.460 -0.073 0.000 1.096 60 Y HN 0.380 nan 8.280 nan 0.000 0.568 61 S N 6.498 121.986 115.700 -0.353 0.000 2.437 61 S HA 0.820 5.296 4.470 0.010 0.000 0.305 61 S C -0.882 173.451 174.600 -0.445 0.000 1.109 61 S CA -0.415 57.594 58.200 -0.319 0.000 1.099 61 S CB 1.078 64.170 63.200 -0.179 0.000 1.004 61 S HN 0.716 nan 8.310 nan 0.000 0.475 62 I N 2.201 122.546 120.570 -0.375 0.000 3.195 62 I HA 0.451 4.627 4.170 0.010 0.000 0.313 62 I C -1.070 174.949 176.117 -0.163 0.000 1.237 62 I CA -0.716 60.392 61.300 -0.320 0.000 0.963 62 I CB 2.241 39.998 38.000 -0.404 0.000 1.278 62 I HN 0.895 nan 8.210 nan 0.000 0.460 63 D N 1.207 121.541 120.400 -0.111 0.000 2.272 63 D HA 0.120 4.766 4.640 0.010 0.000 0.308 63 D C 0.032 176.315 176.300 -0.029 0.000 1.104 63 D CA 0.147 54.111 54.000 -0.060 0.000 0.939 63 D CB 0.552 41.319 40.800 -0.056 0.000 1.733 63 D HN 0.203 nan 8.370 nan 0.000 0.517 64 S N 1.411 117.095 115.700 -0.027 0.000 2.647 64 S HA 0.542 5.018 4.470 0.010 0.000 0.300 64 S C -2.856 171.760 174.600 0.027 0.000 1.129 64 S CA -1.212 56.990 58.200 0.002 0.000 1.029 64 S CB 1.422 64.622 63.200 -0.001 0.000 1.007 64 S HN -0.088 nan 8.310 nan 0.000 0.484 65 P HA 0.206 nan 4.420 nan 0.000 0.267 65 P C -0.482 176.877 177.300 0.097 0.000 1.205 65 P CA 0.053 63.215 63.100 0.103 0.000 0.765 65 P CB 0.480 32.241 31.700 0.102 0.000 0.828 66 T N -1.023 113.621 114.554 0.150 0.000 2.883 66 T HA 0.562 4.918 4.350 0.010 0.000 0.296 66 T C -0.323 174.454 174.700 0.128 0.000 1.117 66 T CA -0.883 61.294 62.100 0.128 0.000 1.006 66 T CB 1.292 70.234 68.868 0.123 0.000 1.191 66 T HN 0.342 nan 8.240 nan 0.000 0.508 67 S N 0.679 116.407 115.700 0.046 0.000 2.462 67 S HA 0.642 5.118 4.470 0.010 0.000 0.294 67 S C -0.444 174.182 174.600 0.044 0.000 1.144 67 S CA -0.679 57.501 58.200 -0.033 0.000 1.088 67 S CB 0.728 63.879 63.200 -0.082 0.000 1.009 67 S HN 0.767 nan 8.310 nan 0.000 0.484 68 V N 4.365 124.309 119.914 0.050 0.000 2.394 68 V HA 0.417 4.543 4.120 0.010 0.000 0.282 68 V C 0.045 176.162 176.094 0.039 0.000 1.031 68 V CA -0.722 61.644 62.300 0.110 0.000 0.881 68 V CB 1.193 33.176 31.823 0.266 0.000 0.982 68 V HN 0.887 nan 8.190 nan 0.000 0.451 69 K N 5.485 125.912 120.400 0.046 0.000 2.211 69 K HA 0.600 4.926 4.320 0.010 0.000 0.275 69 K C -1.054 175.571 176.600 0.042 0.000 1.024 69 K CA -0.417 55.892 56.287 0.037 0.000 0.887 69 K CB 1.533 34.054 32.500 0.035 0.000 1.084 69 K HN 0.523 nan 8.250 nan 0.000 0.463 70 L N 3.326 124.568 121.223 0.033 0.000 2.277 70 L HA 0.174 4.519 4.340 0.010 0.000 0.284 70 L C 0.413 177.292 176.870 0.016 0.000 1.028 70 L CA -0.757 54.100 54.840 0.029 0.000 0.835 70 L CB 0.819 42.893 42.059 0.024 0.000 1.215 70 L HN 0.644 nan 8.230 nan 0.000 0.425 71 D N 1.526 121.941 120.400 0.025 0.000 2.429 71 D HA -0.066 4.580 4.640 0.010 0.000 0.233 71 D C 1.172 177.480 176.300 0.013 0.000 1.202 71 D CA 0.116 54.128 54.000 0.020 0.000 0.879 71 D CB 1.655 42.472 40.800 0.029 0.000 1.212 71 D HN 0.202 nan 8.370 nan 0.000 0.465 72 V N 2.508 122.427 119.914 0.009 0.000 2.255 72 V HA -0.292 3.834 4.120 0.010 0.000 0.247 72 V C 2.494 178.597 176.094 0.015 0.000 1.051 72 V CA 2.413 64.716 62.300 0.006 0.000 1.018 72 V CB -0.929 30.897 31.823 0.005 0.000 0.641 72 V HN 0.679 nan 8.190 nan 0.000 0.445 73 S N -0.529 115.183 115.700 0.020 0.000 2.383 73 S HA -0.201 4.275 4.470 0.010 0.000 0.227 73 S C 2.108 176.730 174.600 0.036 0.000 1.026 73 S CA 1.557 59.773 58.200 0.026 0.000 0.981 73 S CB -0.611 62.605 63.200 0.025 0.000 0.818 73 S HN 0.470 nan 8.310 nan 0.000 0.472 74 S N 0.630 116.352 115.700 0.038 0.000 2.423 74 S HA -0.002 4.474 4.470 0.010 0.000 0.231 74 S C 1.736 176.367 174.600 0.053 0.000 1.014 74 S CA 0.998 59.228 58.200 0.050 0.000 0.965 74 S CB -0.486 62.744 63.200 0.049 0.000 0.785 74 S HN 0.426 nan 8.310 nan 0.000 0.495 75 V N 2.838 122.775 119.914 0.038 0.000 2.407 75 V HA -0.099 4.027 4.120 0.010 0.000 0.245 75 V C 2.378 178.501 176.094 0.049 0.000 1.041 75 V CA 1.874 64.196 62.300 0.036 0.000 1.040 75 V CB -0.508 31.320 31.823 0.007 0.000 0.671 75 V HN 0.653 nan 8.190 nan 0.000 0.455 76 K N 1.142 121.566 120.400 0.040 0.000 2.217 76 K HA -0.194 4.132 4.320 0.010 0.000 0.202 76 K C 2.026 178.658 176.600 0.053 0.000 1.051 76 K CA 1.585 57.896 56.287 0.040 0.000 0.952 76 K CB -0.222 32.293 32.500 0.026 0.000 0.736 76 K HN 0.357 nan 8.250 nan 0.000 0.453 77 K N 1.900 122.337 120.400 0.060 0.000 2.026 77 K HA -0.080 4.245 4.320 0.010 0.000 0.208 77 K C 1.943 178.607 176.600 0.106 0.000 1.048 77 K CA 1.384 57.715 56.287 0.073 0.000 0.929 77 K CB -0.168 32.376 32.500 0.073 0.000 0.713 77 K HN 0.209 nan 8.250 nan 0.000 0.439 78 I N 0.734 121.381 120.570 0.130 0.000 2.286 78 I HA -0.236 3.940 4.170 0.010 0.000 0.248 78 I C 1.935 178.224 176.117 0.287 0.000 1.115 78 I CA 1.035 62.460 61.300 0.208 0.000 1.392 78 I CB -0.130 37.984 38.000 0.189 0.000 1.065 78 I HN 0.172 nan 8.210 nan 0.000 0.418 79 L N -0.397 120.938 121.223 0.187 0.000 2.395 79 L HA -0.057 4.289 4.340 0.010 0.000 0.218 79 L C 2.522 179.428 176.870 0.060 0.000 1.130 79 L CA 0.370 55.306 54.840 0.161 0.000 0.826 79 L CB -0.397 41.720 42.059 0.096 0.000 0.941 79 L HN 0.133 nan 8.230 nan 0.000 0.451 80 S N 0.110 115.844 115.700 0.057 0.000 2.370 80 S HA -0.119 4.356 4.470 0.010 0.000 0.226 80 S C 1.318 175.903 174.600 -0.024 0.000 1.033 80 S CA 1.281 59.490 58.200 0.015 0.000 1.011 80 S CB -0.090 63.129 63.200 0.032 0.000 0.852 80 S HN 0.317 nan 8.310 nan 0.000 0.457 81 K N 1.634 122.037 120.400 0.005 0.000 2.827 81 K HA 0.420 4.746 4.320 0.010 0.000 0.222 81 K C -0.121 176.255 176.600 -0.372 0.000 1.114 81 K CA -0.115 56.138 56.287 -0.057 0.000 1.206 81 K CB -0.161 32.387 32.500 0.079 0.000 1.035 81 K HN 0.264 nan 8.250 nan 0.000 0.464 82 A N 0.716 123.233 122.820 -0.505 0.000 2.327 82 A HA 0.523 4.848 4.320 0.010 0.000 0.283 82 A C 0.044 177.242 177.584 -0.644 0.000 1.127 82 A CA -0.196 51.237 52.037 -1.008 0.000 0.810 82 A CB 0.780 19.470 19.000 -0.516 0.000 1.066 82 A HN 0.201 nan 8.150 nan 0.000 0.492 83 S N -0.348 114.940 115.700 -0.686 0.000 2.587 83 S HA 0.538 5.014 4.470 0.010 0.000 0.269 83 S C -0.430 174.059 174.600 -0.184 0.000 1.154 83 S CA 0.105 58.119 58.200 -0.310 0.000 0.824 83 S CB 1.150 64.222 63.200 -0.213 0.000 1.118 83 S HN 1.569 nan 8.310 nan 0.000 0.462 84 S N 1.946 117.583 115.700 -0.104 0.000 2.460 84 S HA 0.475 4.951 4.470 0.010 0.000 0.211 84 S C -0.500 174.084 174.600 -0.027 0.000 1.312 84 S CA -0.735 57.437 58.200 -0.048 0.000 1.256 84 S CB -0.387 62.780 63.200 -0.054 0.000 1.086 84 S HN 0.508 nan 8.310 nan 0.000 0.507 85 K N 1.113 121.504 120.400 -0.015 0.000 2.208 85 K HA 0.400 4.726 4.320 0.010 0.000 0.247 85 K C -0.417 176.200 176.600 0.028 0.000 0.953 85 K CA -0.892 55.395 56.287 -0.000 0.000 0.837 85 K CB 1.771 34.266 32.500 -0.009 0.000 1.131 85 K HN 0.225 nan 8.250 nan 0.000 0.431 86 K N 1.281 121.697 120.400 0.027 0.000 2.416 86 K HA 0.279 4.604 4.320 0.010 0.000 0.283 86 K C -0.979 175.647 176.600 0.043 0.000 1.037 86 K CA 0.089 56.399 56.287 0.039 0.000 0.995 86 K CB 0.513 33.031 32.500 0.030 0.000 0.938 86 K HN 0.748 nan 8.250 nan 0.000 0.475 87 A N 2.907 125.762 122.820 0.059 0.000 2.597 87 A HA 0.446 4.771 4.320 0.010 0.000 0.292 87 A C -1.106 176.513 177.584 0.058 0.000 1.057 87 A CA -0.808 51.264 52.037 0.058 0.000 0.674 87 A CB 1.658 20.703 19.000 0.074 0.000 1.278 87 A HN 0.583 nan 8.150 nan 0.000 0.416 88 T N 1.308 115.883 114.554 0.036 0.000 2.950 88 T HA 0.713 5.068 4.350 0.010 0.000 0.288 88 T C -0.524 174.159 174.700 -0.029 0.000 1.035 88 T CA -0.344 61.772 62.100 0.027 0.000 1.028 88 T CB 0.880 69.766 68.868 0.029 0.000 1.109 88 T HN 0.474 nan 8.240 nan 0.000 0.514 89 I N 2.067 122.607 120.570 -0.050 0.000 2.478 89 I HA 0.377 4.553 4.170 0.010 0.000 0.287 89 I C -0.107 176.003 176.117 -0.011 0.000 1.042 89 I CA -0.602 60.588 61.300 -0.183 0.000 1.067 89 I CB 1.903 39.486 38.000 -0.695 0.000 1.233 89 I HN 0.691 nan 8.210 nan 0.000 0.431 90 E N 6.731 126.898 120.200 -0.056 0.000 2.151 90 E HA 0.576 4.932 4.350 0.010 0.000 0.275 90 E C -1.726 174.843 176.600 -0.051 0.000 0.936 90 E CA -0.616 55.769 56.400 -0.025 0.000 0.777 90 E CB 2.262 31.937 29.700 -0.041 0.000 1.108 90 E HN 0.554 nan 8.360 nan 0.000 0.401 91 L N 4.598 125.815 121.223 -0.010 0.000 2.376 91 L HA 0.571 4.917 4.340 0.010 0.000 0.275 91 L C -1.204 175.612 176.870 -0.090 0.000 0.987 91 L CA -0.192 54.634 54.840 -0.022 0.000 0.828 91 L CB 1.774 43.904 42.059 0.118 0.000 1.249 91 L HN 0.719 nan 8.230 nan 0.000 0.409 92 T N 0.225 114.713 114.554 -0.111 0.000 2.909 92 T HA 0.454 4.809 4.350 0.010 0.000 0.299 92 T C -0.817 173.811 174.700 -0.120 0.000 1.073 92 T CA -0.883 61.136 62.100 -0.135 0.000 0.999 92 T CB 1.707 70.508 68.868 -0.111 0.000 1.098 92 T HN 0.676 nan 8.240 nan 0.000 0.477 93 E N 1.243 121.365 120.200 -0.130 0.000 2.229 93 E HA 0.504 4.860 4.350 0.010 0.000 0.283 93 E C -0.195 176.380 176.600 -0.042 0.000 1.030 93 E CA -0.832 55.521 56.400 -0.078 0.000 0.836 93 E CB 0.724 30.372 29.700 -0.086 0.000 1.068 93 E HN 0.754 nan 8.360 nan 0.000 0.401 94 T N 0.544 115.095 114.554 -0.005 0.000 2.929 94 T HA 0.158 4.514 4.350 0.010 0.000 0.284 94 T C 0.362 175.081 174.700 0.032 0.000 1.014 94 T CA -0.815 61.302 62.100 0.028 0.000 1.051 94 T CB 1.305 70.224 68.868 0.085 0.000 1.028 94 T HN 0.341 nan 8.240 nan 0.000 0.485 95 D N 0.765 121.183 120.400 0.030 0.000 2.315 95 D HA -0.075 4.571 4.640 0.010 0.000 0.211 95 D C 1.723 178.043 176.300 0.033 0.000 0.977 95 D CA 1.201 55.216 54.000 0.025 0.000 0.894 95 D CB -0.081 40.730 40.800 0.019 0.000 0.910 95 D HN 0.608 nan 8.370 nan 0.000 0.490 96 S N -1.829 113.899 115.700 0.047 0.000 2.540 96 S HA 0.420 4.896 4.470 0.010 0.000 0.218 96 S C 0.982 175.617 174.600 0.058 0.000 0.977 96 S CA 0.691 58.921 58.200 0.050 0.000 0.918 96 S CB 0.248 63.482 63.200 0.057 0.000 0.806 96 S HN 0.386 nan 8.310 nan 0.000 0.496 97 G N 0.533 109.367 108.800 0.057 0.000 1.812 97 G HA2 0.117 4.083 3.960 0.010 0.000 0.053 97 G HA3 0.117 4.083 3.960 0.010 0.000 0.053 97 G C -1.157 173.775 174.900 0.053 0.000 0.844 97 G CA -0.150 44.988 45.100 0.062 0.000 1.151 97 G HN 0.651 nan 8.290 nan 0.000 0.362 98 L N 0.247 121.503 121.223 0.056 0.000 2.622 98 L HA 0.815 5.161 4.340 0.010 0.000 0.258 98 L C -1.434 175.409 176.870 -0.045 0.000 0.996 98 L CA -0.741 54.109 54.840 0.016 0.000 0.858 98 L CB 2.384 44.471 42.059 0.048 0.000 1.449 98 L HN 0.717 nan 8.230 nan 0.000 0.411 99 K N 3.136 123.462 120.400 -0.125 0.000 2.471 99 K HA 0.707 5.033 4.320 0.010 0.000 0.252 99 K C -1.858 174.618 176.600 -0.207 0.000 0.938 99 K CA -0.413 55.700 56.287 -0.290 0.000 0.796 99 K CB 1.550 33.812 32.500 -0.396 0.000 1.161 99 K HN 0.525 nan 8.250 nan 0.000 0.425 100 I N 5.698 126.140 120.570 -0.214 0.000 2.465 100 I HA 0.413 4.589 4.170 0.010 0.000 0.291 100 I C -0.698 175.326 176.117 -0.155 0.000 1.014 100 I CA -0.821 60.383 61.300 -0.159 0.000 1.093 100 I CB 1.811 39.737 38.000 -0.122 0.000 1.267 100 I HN 0.476 nan 8.210 nan 0.000 0.431 101 I N 6.740 127.230 120.570 -0.134 0.000 2.406 101 I HA 0.462 4.638 4.170 0.010 0.000 0.290 101 I C -0.602 175.470 176.117 -0.074 0.000 0.999 101 I CA -0.519 60.727 61.300 -0.091 0.000 1.124 101 I CB 1.845 39.799 38.000 -0.077 0.000 1.289 101 I HN 0.360 nan 8.210 nan 0.000 0.441 102 I N 6.115 126.665 120.570 -0.032 0.000 2.359 102 I HA 0.387 4.563 4.170 0.010 0.000 0.284 102 I C 0.147 176.269 176.117 0.007 0.000 1.018 102 I CA -0.438 60.859 61.300 -0.004 0.000 1.173 102 I CB 0.731 38.766 38.000 0.058 0.000 1.326 102 I HN 0.484 nan 8.210 nan 0.000 0.462 103 R N 4.162 124.664 120.500 0.004 0.000 2.410 103 R HA 0.288 4.634 4.340 0.010 0.000 0.288 103 R C -0.579 175.732 176.300 0.019 0.000 1.051 103 R CA -0.473 55.633 56.100 0.009 0.000 1.021 103 R CB 1.217 31.520 30.300 0.006 0.000 1.032 103 R HN 0.507 nan 8.270 nan 0.000 0.481 104 D N 2.376 122.786 120.400 0.016 0.000 2.473 104 D HA 0.065 4.711 4.640 0.010 0.000 0.253 104 D C 0.270 176.578 176.300 0.014 0.000 1.233 104 D CA -0.197 53.813 54.000 0.017 0.000 0.908 104 D CB 1.120 41.927 40.800 0.012 0.000 1.170 104 D HN 0.494 nan 8.370 nan 0.000 0.558 105 E N 2.776 122.986 120.200 0.016 0.000 2.019 105 E HA -0.287 4.069 4.350 0.010 0.000 0.208 105 E C 1.869 178.474 176.600 0.010 0.000 1.030 105 E CA 2.064 58.472 56.400 0.014 0.000 0.856 105 E CB 0.212 29.922 29.700 0.016 0.000 0.781 105 E HN 0.597 nan 8.360 nan 0.000 0.471 106 K N 0.574 120.979 120.400 0.008 0.000 1.973 106 K HA -0.128 4.198 4.320 0.010 0.000 0.212 106 K C 2.417 179.019 176.600 0.003 0.000 1.047 106 K CA 2.011 58.301 56.287 0.005 0.000 0.937 106 K CB -0.494 32.008 32.500 0.003 0.000 0.721 106 K HN 0.112 nan 8.250 nan 0.000 0.440 107 S N -0.021 115.681 115.700 0.002 0.000 2.357 107 S HA 0.086 4.562 4.470 0.010 0.000 0.221 107 S C 1.522 176.124 174.600 0.002 0.000 1.031 107 S CA 0.641 58.841 58.200 0.001 0.000 0.982 107 S CB -0.237 62.962 63.200 -0.002 0.000 0.853 107 S HN 0.665 nan 8.310 nan 0.000 0.458 108 G N 0.547 109.349 108.800 0.004 0.000 3.507 108 G HA2 0.681 4.647 3.960 0.010 0.000 0.162 108 G HA3 0.681 4.647 3.960 0.010 0.000 0.162 108 G C -0.221 174.683 174.900 0.006 0.000 1.230 108 G CA 0.270 45.373 45.100 0.005 0.000 1.412 108 G HN 1.149 nan 8.290 nan 0.000 0.723 109 A N -1.005 121.819 122.820 0.007 0.000 5.810 109 A HA 0.823 5.149 4.320 0.010 0.000 0.151 109 A C -1.247 176.342 177.584 0.008 0.000 0.903 109 A CA 0.991 53.033 52.037 0.007 0.000 1.207 109 A CB 0.407 19.411 19.000 0.006 0.000 2.339 109 A HN 1.923 nan 8.150 nan 0.000 1.102 110 K N -0.637 119.769 120.400 0.010 0.000 3.221 110 K HA 0.310 4.636 4.320 0.010 0.000 0.405 110 K C -1.884 174.726 176.600 0.016 0.000 1.279 110 K CA 0.100 56.394 56.287 0.011 0.000 1.004 110 K CB -0.548 31.956 32.500 0.006 0.000 1.209 110 K HN 1.035 nan 8.250 nan 0.000 0.438 111 S N 2.228 117.939 115.700 0.018 0.000 2.532 111 S HA 0.568 5.044 4.470 0.010 0.000 0.299 111 S C -0.820 173.790 174.600 0.017 0.000 1.105 111 S CA -0.694 57.522 58.200 0.027 0.000 1.018 111 S CB 1.936 65.156 63.200 0.033 0.000 1.021 111 S HN 0.552 nan 8.310 nan 0.000 0.483 112 T N 3.020 117.590 114.554 0.028 0.000 2.902 112 T HA 0.678 5.034 4.350 0.010 0.000 0.283 112 T C -0.271 174.444 174.700 0.025 0.000 1.009 112 T CA -0.478 61.613 62.100 -0.014 0.000 1.051 112 T CB 0.509 69.369 68.868 -0.013 0.000 0.999 112 T HN 0.475 nan 8.240 nan 0.000 0.474 113 I N 1.911 122.449 120.570 -0.053 0.000 2.533 113 I HA 0.394 4.570 4.170 0.010 0.000 0.290 113 I C -1.194 174.875 176.117 -0.079 0.000 1.056 113 I CA -1.037 60.280 61.300 0.028 0.000 1.057 113 I CB 1.650 39.681 38.000 0.051 0.000 1.240 113 I HN 0.586 nan 8.210 nan 0.000 0.423 114 Y N 5.754 126.071 120.300 0.029 0.000 2.342 114 Y HA 0.539 5.093 4.550 0.008 0.000 0.334 114 Y C -0.075 175.846 175.900 0.035 0.000 1.067 114 Y CA -0.822 57.294 58.100 0.027 0.000 1.128 114 Y CB 1.513 39.984 38.460 0.019 0.000 1.200 114 Y HN 0.259 nan 8.280 nan 0.000 0.464 115 I N 4.321 124.978 120.570 0.145 0.000 2.410 115 I HA 0.179 4.355 4.170 0.010 0.000 0.286 115 I C -0.560 175.619 176.117 0.103 0.000 1.009 115 I CA -1.501 59.864 61.300 0.108 0.000 1.111 115 I CB 1.590 39.639 38.000 0.082 0.000 1.262 115 I HN 0.590 nan 8.210 nan 0.000 0.443 116 K N 5.500 125.954 120.400 0.091 0.000 2.315 116 K HA 0.734 5.060 4.320 0.010 0.000 0.291 116 K C -0.488 176.150 176.600 0.062 0.000 1.074 116 K CA -0.348 55.982 56.287 0.072 0.000 0.936 116 K CB 0.919 33.454 32.500 0.058 0.000 1.049 116 K HN 0.574 nan 8.250 nan 0.000 0.471 117 A N 3.354 126.211 122.820 0.062 0.000 2.486 117 A HA 0.353 4.678 4.320 0.010 0.000 0.300 117 A C -1.023 176.593 177.584 0.054 0.000 1.048 117 A CA -1.061 51.012 52.037 0.060 0.000 0.696 117 A CB 1.071 20.115 19.000 0.074 0.000 1.278 117 A HN 0.891 nan 8.150 nan 0.000 0.405 118 E N 1.674 121.903 120.200 0.048 0.000 2.283 118 E HA 0.604 4.960 4.350 0.010 0.000 0.267 118 E C -0.655 175.974 176.600 0.047 0.000 1.045 118 E CA -0.828 55.597 56.400 0.042 0.000 0.884 118 E CB 1.280 31.000 29.700 0.033 0.000 1.106 118 E HN 0.364 nan 8.360 nan 0.000 0.408 119 K N 0.465 120.891 120.400 0.042 0.000 2.267 119 K HA 0.623 4.949 4.320 0.010 0.000 0.246 119 K C -0.718 175.903 176.600 0.036 0.000 0.954 119 K CA -0.720 55.596 56.287 0.047 0.000 0.824 119 K CB 1.968 34.493 32.500 0.043 0.000 1.167 119 K HN 0.812 nan 8.250 nan 0.000 0.431 120 G N 0.788 109.610 108.800 0.036 0.000 2.608 120 G HA2 0.139 4.105 3.960 0.010 0.000 0.291 120 G HA3 0.139 4.105 3.960 0.010 0.000 0.291 120 G C -1.571 173.342 174.900 0.023 0.000 1.425 120 G CA -0.575 44.539 45.100 0.024 0.000 0.787 120 G HN 0.492 nan 8.290 nan 0.000 0.484 121 Q N -0.129 119.681 119.800 0.017 0.000 2.364 121 Q HA 0.370 4.715 4.340 0.010 0.000 0.267 121 Q C 0.063 176.069 176.000 0.011 0.000 0.999 121 Q CA -0.290 55.524 55.803 0.018 0.000 0.886 121 Q CB 0.987 29.734 28.738 0.016 0.000 1.243 121 Q HN 0.333 nan 8.270 nan 0.000 0.415 122 V N 3.845 123.772 119.914 0.022 0.000 2.555 122 V HA 0.048 4.173 4.120 0.010 0.000 0.286 122 V C 0.144 176.264 176.094 0.044 0.000 1.044 122 V CA -0.071 62.240 62.300 0.018 0.000 1.026 122 V CB 0.836 32.692 31.823 0.054 0.000 0.981 122 V HN 0.818 nan 8.190 nan 0.000 0.480 123 E N 2.455 122.685 120.200 0.049 0.000 2.392 123 E HA 0.294 4.650 4.350 0.010 0.000 0.256 123 E C -0.348 176.375 176.600 0.204 0.000 1.145 123 E CA -0.376 56.087 56.400 0.105 0.000 0.929 123 E CB 0.481 30.242 29.700 0.101 0.000 0.998 123 E HN 0.645 nan 8.360 nan 0.000 0.442 124 Q N 1.148 121.017 119.800 0.114 0.000 2.290 124 Q HA 0.336 4.682 4.340 0.010 0.000 0.259 124 Q C -1.487 174.460 176.000 -0.089 0.000 0.941 124 Q CA -0.602 55.224 55.803 0.037 0.000 0.912 124 Q CB 1.069 29.799 28.738 -0.013 0.000 1.244 124 Q HN 0.311 nan 8.270 nan 0.000 0.441 125 L N 3.678 124.669 121.223 -0.386 0.000 2.281 125 L HA 0.508 4.854 4.340 0.010 0.000 0.285 125 L C -0.821 175.814 176.870 -0.392 0.000 1.074 125 L CA 0.424 54.840 54.840 -0.707 0.000 0.817 125 L CB 0.839 41.951 42.059 -1.579 0.000 1.168 125 L HN 0.731 nan 8.230 nan 0.000 0.434 126 T N 1.085 115.464 114.554 -0.291 0.000 2.906 126 T HA 0.464 4.820 4.350 0.010 0.000 0.302 126 T C -0.196 174.365 174.700 -0.232 0.000 1.002 126 T CA -0.761 61.206 62.100 -0.222 0.000 0.988 126 T CB 0.794 69.561 68.868 -0.168 0.000 0.972 126 T HN 0.583 nan 8.240 nan 0.000 0.447 127 E N 3.619 123.692 120.200 -0.212 0.000 2.376 127 E HA 0.305 4.661 4.350 0.010 0.000 0.266 127 E C -2.197 174.235 176.600 -0.280 0.000 1.009 127 E CA -1.336 54.936 56.400 -0.213 0.000 0.902 127 E CB 0.322 29.971 29.700 -0.085 0.000 0.972 127 E HN 0.433 nan 8.360 nan 0.000 0.439 128 P HA -0.031 nan 4.420 nan 0.000 0.265 128 P C -0.543 176.569 177.300 -0.312 0.000 1.193 128 P CA 0.289 63.110 63.100 -0.466 0.000 0.765 128 P CB 0.579 31.808 31.700 -0.786 0.000 0.823 129 K N 1.072 121.364 120.400 -0.179 0.000 2.404 129 K HA 0.107 4.433 4.320 0.010 0.000 0.194 129 K C 0.075 176.651 176.600 -0.040 0.000 1.023 129 K CA -0.125 56.110 56.287 -0.087 0.000 1.094 129 K CB 0.103 32.560 32.500 -0.071 0.000 0.841 129 K HN 0.230 nan 8.250 nan 0.000 0.523 130 V N 3.145 123.025 119.914 -0.056 0.000 2.780 130 V HA -0.176 3.950 4.120 0.010 0.000 0.301 130 V C 0.436 176.574 176.094 0.073 0.000 1.168 130 V CA 0.144 62.451 62.300 0.012 0.000 1.305 130 V CB -0.394 31.448 31.823 0.031 0.000 0.858 130 V HN 0.350 nan 8.190 nan 0.000 0.502 131 N N 5.257 123.991 118.700 0.057 0.000 2.458 131 N HA 0.334 5.079 4.740 0.010 0.000 0.270 131 N C -0.885 174.670 175.510 0.075 0.000 1.102 131 N CA -0.153 52.932 53.050 0.058 0.000 0.967 131 N CB 0.501 39.006 38.487 0.030 0.000 1.078 131 N HN 0.624 nan 8.380 nan 0.000 0.471 132 L N 3.058 124.325 121.223 0.072 0.000 2.319 132 L HA 0.489 4.834 4.340 0.010 0.000 0.281 132 L C 1.049 177.906 176.870 -0.021 0.000 1.005 132 L CA -0.768 54.102 54.840 0.049 0.000 0.828 132 L CB 1.644 43.753 42.059 0.083 0.000 1.227 132 L HN 0.681 nan 8.230 nan 0.000 0.415 133 A N 3.722 126.507 122.820 -0.059 0.000 1.968 133 A HA 0.104 4.430 4.320 0.010 0.000 0.217 133 A C 0.795 178.294 177.584 -0.141 0.000 1.169 133 A CA 0.787 52.774 52.037 -0.083 0.000 0.638 133 A CB 0.124 19.079 19.000 -0.074 0.000 0.812 133 A HN 0.404 nan 8.150 nan 0.000 0.446 134 V N 1.289 121.037 119.914 -0.278 0.000 2.483 134 V HA 0.510 4.635 4.120 0.010 0.000 0.295 134 V C -0.728 175.244 176.094 -0.202 0.000 1.035 134 V CA -0.421 61.669 62.300 -0.350 0.000 0.896 134 V CB 1.220 32.523 31.823 -0.867 0.000 0.986 134 V HN 0.762 nan 8.190 nan 0.000 0.447 135 N N 2.887 121.574 118.700 -0.022 0.000 2.405 135 N HA 0.759 5.505 4.740 0.010 0.000 0.274 135 N C -1.127 174.513 175.510 0.216 0.000 1.170 135 N CA -0.834 52.248 53.050 0.054 0.000 0.848 135 N CB 2.162 40.629 38.487 -0.034 0.000 1.629 135 N HN 0.561 nan 8.380 nan 0.000 0.481 136 F N -2.309 117.667 119.950 0.043 0.000 2.631 136 F HA 0.791 5.324 4.527 0.010 0.000 0.308 136 F C -1.443 174.386 175.800 0.050 0.000 1.097 136 F CA -0.881 57.150 58.000 0.052 0.000 0.952 136 F CB 1.851 40.900 39.000 0.082 0.000 1.307 136 F HN 0.351 nan 8.300 nan 0.000 0.450 137 T N 1.575 116.217 114.554 0.148 0.000 2.770 137 T HA 0.589 4.945 4.350 0.010 0.000 0.283 137 T C -0.417 174.368 174.700 0.142 0.000 0.988 137 T CA -0.489 61.640 62.100 0.048 0.000 0.957 137 T CB 1.531 70.424 68.868 0.041 0.000 0.930 137 T HN 0.957 nan 8.240 nan 0.000 0.443 138 T N 1.520 116.136 114.554 0.103 0.000 2.645 138 T HA 0.600 4.956 4.350 0.010 0.000 0.273 138 T C -1.348 173.396 174.700 0.073 0.000 0.960 138 T CA -0.673 61.508 62.100 0.135 0.000 1.051 138 T CB 1.306 70.312 68.868 0.229 0.000 1.366 138 T HN 0.709 nan 8.240 nan 0.000 0.536 139 D N -0.664 119.781 120.400 0.075 0.000 2.569 139 D HA 0.342 4.988 4.640 0.010 0.000 0.266 139 D C 0.946 177.273 176.300 0.044 0.000 1.164 139 D CA -0.403 53.627 54.000 0.051 0.000 1.071 139 D CB 0.389 41.218 40.800 0.048 0.000 1.183 139 D HN 0.637 nan 8.370 nan 0.000 0.613 140 E N -0.528 119.691 120.200 0.031 0.000 2.107 140 E HA -0.151 4.205 4.350 0.010 0.000 0.191 140 E C 1.628 178.236 176.600 0.012 0.000 0.982 140 E CA 1.676 58.083 56.400 0.013 0.000 0.809 140 E CB -0.614 29.096 29.700 0.016 0.000 0.756 140 E HN 0.338 nan 8.360 nan 0.000 0.459 141 S N 0.354 116.068 115.700 0.023 0.000 2.423 141 S HA -0.077 4.399 4.470 0.010 0.000 0.231 141 S C 2.066 176.691 174.600 0.042 0.000 1.014 141 S CA 0.807 59.021 58.200 0.023 0.000 0.965 141 S CB -0.577 62.636 63.200 0.022 0.000 0.785 141 S HN 0.149 nan 8.310 nan 0.000 0.495 142 V N 2.134 122.086 119.914 0.063 0.000 2.307 142 V HA -0.048 4.078 4.120 0.010 0.000 0.245 142 V C 2.463 178.628 176.094 0.117 0.000 1.045 142 V CA 1.581 63.937 62.300 0.094 0.000 1.024 142 V CB -0.760 31.134 31.823 0.118 0.000 0.651 142 V HN 0.458 nan 8.190 nan 0.000 0.449 143 L N -0.053 121.237 121.223 0.111 0.000 2.201 143 L HA -0.161 4.184 4.340 0.010 0.000 0.212 143 L C 2.198 179.117 176.870 0.081 0.000 1.105 143 L CA 1.543 56.466 54.840 0.138 0.000 0.775 143 L CB -0.635 41.451 42.059 0.044 0.000 0.913 143 L HN 0.413 nan 8.230 nan 0.000 0.440 144 N N -0.736 117.980 118.700 0.026 0.000 2.171 144 N HA -0.127 4.618 4.740 0.010 0.000 0.184 144 N C 1.813 177.339 175.510 0.027 0.000 1.021 144 N CA 0.756 53.803 53.050 -0.004 0.000 0.854 144 N CB 0.164 38.640 38.487 -0.018 0.000 0.994 144 N HN -0.037 nan 8.380 nan 0.000 0.426 145 V N 0.992 120.933 119.914 0.046 0.000 2.332 145 V HA -0.226 3.900 4.120 0.010 0.000 0.248 145 V C 2.000 178.125 176.094 0.052 0.000 1.055 145 V CA 1.439 63.765 62.300 0.045 0.000 1.038 145 V CB -0.486 31.372 31.823 0.059 0.000 0.651 145 V HN 0.339 nan 8.190 nan 0.000 0.450 146 I N 0.278 120.920 120.570 0.119 0.000 2.202 146 I HA -0.219 3.956 4.170 0.010 0.000 0.242 146 I C 2.702 178.885 176.117 0.111 0.000 1.091 146 I CA 1.368 62.752 61.300 0.140 0.000 1.368 146 I CB -0.681 37.454 38.000 0.225 0.000 1.058 146 I HN 0.276 nan 8.210 nan 0.000 0.410 147 A N 1.048 124.019 122.820 0.250 0.000 1.859 147 A HA -0.307 4.019 4.320 0.010 0.000 0.218 147 A C 2.555 180.160 177.584 0.035 0.000 1.209 147 A CA 2.547 54.720 52.037 0.227 0.000 0.639 147 A CB -1.230 17.821 19.000 0.085 0.000 0.835 147 A HN 0.446 nan 8.150 nan 0.000 0.450 148 A N -0.613 122.197 122.820 -0.016 0.000 1.940 148 A HA -0.216 4.110 4.320 0.010 0.000 0.219 148 A C 1.779 179.278 177.584 -0.141 0.000 1.176 148 A CA 2.116 54.116 52.037 -0.062 0.000 0.631 148 A CB -0.709 18.262 19.000 -0.048 0.000 0.814 148 A HN 0.517 nan 8.150 nan 0.000 0.446 149 D N -0.550 119.712 120.400 -0.231 0.000 2.097 149 D HA -0.135 4.511 4.640 0.010 0.000 0.195 149 D C 2.220 178.122 176.300 -0.663 0.000 0.989 149 D CA 1.876 55.563 54.000 -0.521 0.000 0.827 149 D CB -0.548 39.774 40.800 -0.796 0.000 0.966 149 D HN 0.419 nan 8.370 nan 0.000 0.456 150 V N 0.359 119.972 119.914 -0.501 0.000 2.453 150 V HA -0.169 3.957 4.120 0.010 0.000 0.247 150 V C 2.354 178.352 176.094 -0.160 0.000 1.048 150 V CA 2.612 64.724 62.300 -0.314 0.000 1.049 150 V CB -1.010 30.721 31.823 -0.154 0.000 0.672 150 V HN 0.291 nan 8.190 nan 0.000 0.457 151 T N -0.708 113.780 114.554 -0.110 0.000 2.788 151 T HA -0.229 4.127 4.350 0.010 0.000 0.268 151 T C 1.953 176.611 174.700 -0.069 0.000 1.044 151 T CA 1.948 64.012 62.100 -0.061 0.000 1.139 151 T CB -0.778 68.070 68.868 -0.034 0.000 0.867 151 T HN 0.514 nan 8.240 nan 0.000 0.454 152 L N 0.448 121.611 121.223 -0.101 0.000 2.127 152 L HA 0.090 4.436 4.340 0.010 0.000 0.211 152 L C 2.448 179.280 176.870 -0.062 0.000 1.089 152 L CA 1.435 56.227 54.840 -0.080 0.000 0.757 152 L CB -0.507 41.494 42.059 -0.097 0.000 0.899 152 L HN 0.253 nan 8.230 nan 0.000 0.434 153 V N -1.727 118.141 119.914 -0.076 0.000 3.212 153 V HA 0.490 4.616 4.120 0.010 0.000 0.244 153 V C 1.019 177.100 176.094 -0.022 0.000 1.151 153 V CA 0.650 62.926 62.300 -0.040 0.000 1.119 153 V CB 0.684 32.492 31.823 -0.025 0.000 0.838 153 V HN 0.591 nan 8.190 nan 0.000 0.470 154 G N -0.983 107.799 108.800 -0.030 0.000 2.554 154 G HA2 0.407 4.372 3.960 0.010 0.000 0.306 154 G HA3 0.407 4.372 3.960 0.010 0.000 0.306 154 G C -0.730 174.161 174.900 -0.016 0.000 1.320 154 G CA -0.199 44.891 45.100 -0.017 0.000 0.800 154 G HN 0.071 nan 8.290 nan 0.000 0.481 155 E N -0.707 119.489 120.200 -0.007 0.000 2.583 155 E HA 0.196 4.552 4.350 0.010 0.000 0.213 155 E C -0.107 176.499 176.600 0.009 0.000 0.989 155 E CA 0.100 56.502 56.400 0.003 0.000 0.991 155 E CB 1.292 30.996 29.700 0.005 0.000 1.040 155 E HN 0.434 nan 8.360 nan 0.000 0.481 156 E N 1.386 121.584 120.200 -0.002 0.000 2.304 156 E HA 0.295 4.650 4.350 0.010 0.000 0.277 156 E C -1.532 175.052 176.600 -0.027 0.000 0.898 156 E CA -0.531 55.864 56.400 -0.007 0.000 0.764 156 E CB 1.729 31.419 29.700 -0.017 0.000 1.216 156 E HN -0.023 nan 8.360 nan 0.000 0.419 157 M N 4.656 124.233 119.600 -0.039 0.000 2.205 157 M HA 0.430 4.916 4.480 0.010 0.000 0.344 157 M C -0.999 175.241 176.300 -0.101 0.000 1.085 157 M CA -0.541 54.708 55.300 -0.085 0.000 1.001 157 M CB 0.997 33.487 32.600 -0.183 0.000 1.626 157 M HN 0.426 nan 8.290 nan 0.000 0.442 158 R N 4.768 125.203 120.500 -0.108 0.000 2.294 158 R HA 0.619 4.965 4.340 0.010 0.000 0.319 158 R C -1.478 174.726 176.300 -0.160 0.000 0.984 158 R CA -0.398 55.624 56.100 -0.130 0.000 0.861 158 R CB 1.320 31.560 30.300 -0.100 0.000 1.104 158 R HN 0.843 nan 8.270 nan 0.000 0.451 159 I N 2.859 123.307 120.570 -0.204 0.000 2.465 159 I HA 0.394 4.570 4.170 0.010 0.000 0.291 159 I C -1.116 174.896 176.117 -0.174 0.000 1.014 159 I CA -0.100 61.029 61.300 -0.285 0.000 1.093 159 I CB 1.710 39.393 38.000 -0.529 0.000 1.267 159 I HN 0.784 nan 8.210 nan 0.000 0.431 160 S N 2.607 118.296 115.700 -0.017 0.000 2.570 160 S HA 0.505 4.981 4.470 0.010 0.000 0.270 160 S C -0.714 174.010 174.600 0.207 0.000 1.149 160 S CA -0.747 57.550 58.200 0.162 0.000 0.837 160 S CB 1.524 64.768 63.200 0.072 0.000 1.124 160 S HN 0.659 nan 8.310 nan 0.000 0.465 161 T N -0.951 113.731 114.554 0.213 0.000 2.747 161 T HA 0.557 4.913 4.350 0.010 0.000 0.301 161 T C -0.313 174.442 174.700 0.090 0.000 0.952 161 T CA -0.518 61.661 62.100 0.132 0.000 0.983 161 T CB 0.166 69.086 68.868 0.088 0.000 0.930 161 T HN 0.857 nan 8.240 nan 0.000 0.494 162 E N 2.800 123.054 120.200 0.091 0.000 2.183 162 E HA 0.281 4.637 4.350 0.010 0.000 0.250 162 E C -0.631 175.993 176.600 0.040 0.000 0.901 162 E CA -0.811 55.634 56.400 0.076 0.000 0.741 162 E CB 0.336 30.108 29.700 0.120 0.000 1.182 162 E HN 0.659 nan 8.360 nan 0.000 0.425 163 E N 3.448 123.658 120.200 0.018 0.000 1.626 163 E HA -0.250 4.106 4.350 0.010 0.000 0.273 163 E C -0.658 175.934 176.600 -0.014 0.000 1.490 163 E CA 0.857 57.254 56.400 -0.004 0.000 0.961 163 E CB -0.509 29.183 29.700 -0.013 0.000 0.824 163 E HN 0.759 nan 8.360 nan 0.000 0.316 164 D N 0.334 120.731 120.400 -0.005 0.000 2.811 164 D HA -0.222 4.424 4.640 0.010 0.000 0.231 164 D C -0.115 176.180 176.300 -0.008 0.000 1.157 164 D CA 2.227 56.223 54.000 -0.006 0.000 0.716 164 D CB -0.669 40.124 40.800 -0.012 0.000 1.077 164 D HN 0.668 nan 8.370 nan 0.000 0.428 165 K N -1.755 118.647 120.400 0.003 0.000 2.575 165 K HA 0.585 4.911 4.320 0.010 0.000 0.279 165 K C -1.012 175.606 176.600 0.029 0.000 0.969 165 K CA -1.039 55.254 56.287 0.010 0.000 0.868 165 K CB 1.450 33.962 32.500 0.021 0.000 1.457 165 K HN -0.154 nan 8.250 nan 0.000 0.426 166 I N 1.615 122.172 120.570 -0.022 0.000 2.359 166 I HA 0.325 4.501 4.170 0.010 0.000 0.294 166 I C -0.366 175.742 176.117 -0.016 0.000 0.987 166 I CA -0.422 60.841 61.300 -0.061 0.000 1.225 166 I CB 1.330 39.124 38.000 -0.344 0.000 1.366 166 I HN 0.671 nan 8.210 nan 0.000 0.466 167 K N 6.945 127.329 120.400 -0.026 0.000 2.323 167 K HA 0.644 4.969 4.320 0.010 0.000 0.259 167 K C -1.307 175.159 176.600 -0.224 0.000 0.947 167 K CA -0.542 55.646 56.287 -0.166 0.000 0.819 167 K CB 1.535 34.000 32.500 -0.058 0.000 1.109 167 K HN 0.501 nan 8.250 nan 0.000 0.429 168 I N 3.693 124.063 120.570 -0.333 0.000 2.389 168 I HA 0.263 4.438 4.170 0.010 0.000 0.288 168 I C -0.402 175.539 176.117 -0.293 0.000 0.999 168 I CA -0.536 60.612 61.300 -0.254 0.000 1.129 168 I CB 1.820 39.719 38.000 -0.168 0.000 1.288 168 I HN 0.523 nan 8.210 nan 0.000 0.444 169 E N 5.136 125.230 120.200 -0.176 0.000 2.238 169 E HA 0.844 5.199 4.350 0.010 0.000 0.267 169 E C -1.099 175.495 176.600 -0.009 0.000 0.887 169 E CA -0.932 55.390 56.400 -0.130 0.000 0.769 169 E CB 2.898 32.524 29.700 -0.124 0.000 1.187 169 E HN 0.659 nan 8.360 nan 0.000 0.416 170 A N 1.047 123.909 122.820 0.070 0.000 2.606 170 A HA 0.867 5.193 4.320 0.010 0.000 0.293 170 A C -0.719 176.899 177.584 0.057 0.000 1.082 170 A CA -0.159 51.918 52.037 0.067 0.000 0.685 170 A CB 2.060 21.113 19.000 0.088 0.000 1.284 170 A HN 0.773 nan 8.150 nan 0.000 0.408 171 G N 0.320 109.133 108.800 0.022 0.000 3.239 171 G HA2 0.277 4.243 3.960 0.010 0.000 0.666 171 G HA3 0.277 4.243 3.960 0.010 0.000 0.666 171 G C -0.277 174.625 174.900 0.003 0.000 1.313 171 G CA 0.217 45.327 45.100 0.016 0.000 1.001 171 G HN 0.889 nan 8.290 nan 0.000 0.573 172 E N 0.556 120.756 120.200 -0.000 0.000 2.371 172 E HA 0.112 4.468 4.350 0.010 0.000 0.194 172 E C 1.129 177.727 176.600 -0.003 0.000 1.012 172 E CA 1.394 57.792 56.400 -0.004 0.000 0.860 172 E CB 0.275 29.972 29.700 -0.005 0.000 0.811 172 E HN 0.829 nan 8.360 nan 0.000 0.502 173 E N -1.911 118.288 120.200 -0.001 0.000 2.777 173 E HA 0.309 4.665 4.350 0.010 0.000 0.375 173 E C 0.446 177.047 176.600 0.001 0.000 1.093 173 E CA 0.125 56.525 56.400 -0.001 0.000 0.755 173 E CB 0.029 29.729 29.700 -0.001 0.000 1.595 173 E HN 0.096 nan 8.360 nan 0.000 0.380 174 G N 3.446 112.247 108.800 0.001 0.000 2.480 174 G HA2 -0.393 3.573 3.960 0.010 0.000 0.246 174 G HA3 -0.393 3.573 3.960 0.010 0.000 0.246 174 G C 0.406 175.310 174.900 0.007 0.000 1.073 174 G CA 0.648 45.749 45.100 0.003 0.000 0.643 174 G HN 0.428 nan 8.290 nan 0.000 0.525 175 K N 1.807 122.212 120.400 0.009 0.000 2.171 175 K HA 0.386 4.711 4.320 0.010 0.000 0.274 175 K C 0.727 177.341 176.600 0.024 0.000 1.110 175 K CA -0.054 56.241 56.287 0.014 0.000 0.952 175 K CB 0.214 32.720 32.500 0.010 0.000 1.309 175 K HN 0.364 nan 8.250 nan 0.000 0.414 176 R N 1.353 121.872 120.500 0.031 0.000 2.856 176 R HA 0.388 4.734 4.340 0.010 0.000 0.258 176 R C -1.269 175.091 176.300 0.100 0.000 1.066 176 R CA -0.943 55.183 56.100 0.043 0.000 1.045 176 R CB 1.343 31.648 30.300 0.008 0.000 1.178 176 R HN 0.327 nan 8.270 nan 0.000 0.499 177 Y N 0.343 120.607 120.300 -0.061 0.000 2.386 177 Y HA 0.482 5.038 4.550 0.010 0.000 0.334 177 Y C -1.730 174.098 175.900 -0.120 0.000 1.002 177 Y CA -0.700 57.355 58.100 -0.076 0.000 1.068 177 Y CB 1.550 39.967 38.460 -0.071 0.000 1.203 177 Y HN 0.234 nan 8.280 nan 0.000 0.443 178 V N 5.224 124.653 119.914 -0.807 0.000 2.638 178 V HA 0.925 5.051 4.120 0.010 0.000 0.306 178 V C -0.702 174.759 176.094 -1.055 0.000 1.052 178 V CA -0.447 61.339 62.300 -0.857 0.000 0.885 178 V CB 1.403 32.907 31.823 -0.531 0.000 0.999 178 V HN 0.991 nan 8.190 nan 0.000 0.424 179 A N 4.076 126.281 122.820 -1.025 0.000 2.386 179 A HA 0.955 5.281 4.320 0.010 0.000 0.311 179 A C -1.494 175.678 177.584 -0.686 0.000 1.068 179 A CA -0.380 51.258 52.037 -0.665 0.000 0.743 179 A CB 1.270 20.047 19.000 -0.372 0.000 1.258 179 A HN 0.587 nan 8.150 nan 0.000 0.429 180 F N 1.392 121.261 119.950 -0.135 0.000 2.467 180 F HA 0.550 5.083 4.527 0.010 0.000 0.336 180 F C -0.134 175.611 175.800 -0.091 0.000 1.123 180 F CA -0.544 57.391 58.000 -0.109 0.000 0.964 180 F CB 1.896 40.843 39.000 -0.088 0.000 1.136 180 F HN 0.335 nan 8.300 nan 0.000 0.447 181 L N 6.138 127.396 121.223 0.059 0.000 2.298 181 L HA 0.662 5.008 4.340 0.010 0.000 0.284 181 L C -0.347 176.504 176.870 -0.032 0.000 1.013 181 L CA -0.517 54.305 54.840 -0.029 0.000 0.824 181 L CB 1.284 43.235 42.059 -0.179 0.000 1.221 181 L HN 0.673 nan 8.230 nan 0.000 0.418 182 M N 1.058 120.659 119.600 0.001 0.000 2.618 182 M HA 0.540 5.026 4.480 0.010 0.000 0.281 182 M C -0.809 175.500 176.300 0.014 0.000 1.267 182 M CA -1.180 54.118 55.300 -0.003 0.000 0.845 182 M CB 2.174 34.771 32.600 -0.005 0.000 1.732 182 M HN 0.208 nan 8.290 nan 0.000 0.461 183 K N 1.639 122.050 120.400 0.018 0.000 2.548 183 K HA -0.103 4.223 4.320 0.010 0.000 0.277 183 K C 0.005 176.621 176.600 0.027 0.000 1.001 183 K CA 1.852 58.156 56.287 0.029 0.000 1.102 183 K CB -0.251 32.263 32.500 0.023 0.000 0.848 183 K HN 0.799 nan 8.250 nan 0.000 0.487 184 D N 1.840 122.261 120.400 0.036 0.000 3.059 184 D HA -0.231 4.415 4.640 0.010 0.000 0.213 184 D C -0.564 175.755 176.300 0.031 0.000 1.144 184 D CA 1.421 55.440 54.000 0.032 0.000 0.975 184 D CB -0.309 40.505 40.800 0.023 0.000 1.125 184 D HN 0.616 nan 8.370 nan 0.000 0.412 185 K N -0.066 120.354 120.400 0.034 0.000 2.984 185 K HA 0.184 4.510 4.320 0.010 0.000 0.211 185 K C -2.498 174.128 176.600 0.043 0.000 1.174 185 K CA -0.749 55.559 56.287 0.035 0.000 0.978 185 K CB 1.430 33.945 32.500 0.025 0.000 1.212 185 K HN -0.170 nan 8.250 nan 0.000 0.589 186 P HA 0.110 nan 4.420 nan 0.000 0.275 186 P C -0.045 177.301 177.300 0.076 0.000 1.310 186 P CA -0.200 62.937 63.100 0.062 0.000 0.904 186 P CB 0.279 32.022 31.700 0.071 0.000 1.381 187 L N 0.293 121.565 121.223 0.082 0.000 2.485 187 L HA 0.084 4.430 4.340 0.010 0.000 0.275 187 L C 1.712 178.639 176.870 0.094 0.000 1.207 187 L CA 0.235 55.145 54.840 0.116 0.000 0.855 187 L CB 0.282 42.414 42.059 0.121 0.000 1.114 187 L HN -0.120 nan 8.230 nan 0.000 0.485 188 K N 0.919 121.381 120.400 0.104 0.000 2.128 188 K HA 0.126 4.452 4.320 0.010 0.000 0.202 188 K C 0.136 176.780 176.600 0.073 0.000 1.050 188 K CA 0.781 57.114 56.287 0.076 0.000 0.966 188 K CB 0.337 32.878 32.500 0.069 0.000 0.759 188 K HN 0.556 nan 8.250 nan 0.000 0.454 189 E N -0.020 120.237 120.200 0.095 0.000 2.393 189 E HA 0.410 4.765 4.350 0.010 0.000 0.273 189 E C -1.917 174.761 176.600 0.131 0.000 0.918 189 E CA -0.842 55.611 56.400 0.088 0.000 0.773 189 E CB 2.295 32.035 29.700 0.067 0.000 1.275 189 E HN -0.180 nan 8.360 nan 0.000 0.451 190 L N 1.353 122.640 121.223 0.106 0.000 2.505 190 L HA 0.444 4.790 4.340 0.010 0.000 0.266 190 L C -1.516 175.402 176.870 0.081 0.000 0.954 190 L CA -0.115 54.800 54.840 0.125 0.000 0.852 190 L CB 2.074 44.185 42.059 0.086 0.000 1.282 190 L HN 0.391 nan 8.230 nan 0.000 0.403 191 S N 6.407 122.159 115.700 0.085 0.000 2.259 191 S HA 0.566 5.041 4.470 0.010 0.000 0.181 191 S C -0.702 173.907 174.600 0.016 0.000 1.589 191 S CA -0.475 57.749 58.200 0.041 0.000 1.234 191 S CB -0.228 62.990 63.200 0.031 0.000 1.119 191 S HN 0.515 nan 8.310 nan 0.000 0.458 192 I N 4.009 124.582 120.570 0.005 0.000 2.291 192 I HA 0.292 4.468 4.170 0.010 0.000 0.292 192 I C 0.495 176.598 176.117 -0.024 0.000 1.064 192 I CA -0.551 60.736 61.300 -0.023 0.000 1.269 192 I CB 1.070 39.062 38.000 -0.013 0.000 1.418 192 I HN 0.452 nan 8.210 nan 0.000 0.485 193 D N 2.885 123.263 120.400 -0.037 0.000 2.085 193 D HA -0.032 4.614 4.640 0.010 0.000 0.199 193 D C 0.901 177.188 176.300 -0.022 0.000 0.981 193 D CA 1.413 55.398 54.000 -0.026 0.000 0.834 193 D CB 0.295 41.079 40.800 -0.028 0.000 0.992 193 D HN 0.465 nan 8.370 nan 0.000 0.457 194 T N -1.086 113.450 114.554 -0.031 0.000 2.900 194 T HA 0.375 4.731 4.350 0.010 0.000 0.303 194 T C -0.623 174.062 174.700 -0.025 0.000 1.142 194 T CA -0.618 61.471 62.100 -0.020 0.000 1.007 194 T CB 1.416 70.276 68.868 -0.012 0.000 1.156 194 T HN -0.159 nan 8.240 nan 0.000 0.490 195 S N 1.420 117.116 115.700 -0.006 0.000 2.566 195 S HA 0.584 5.060 4.470 0.010 0.000 0.280 195 S C -0.020 174.591 174.600 0.018 0.000 1.343 195 S CA 0.128 58.333 58.200 0.009 0.000 1.036 195 S CB 0.306 63.520 63.200 0.023 0.000 0.866 195 S HN 1.084 nan 8.310 nan 0.000 0.526 196 A N 1.689 124.544 122.820 0.058 0.000 2.599 196 A HA 0.696 5.022 4.320 0.010 0.000 0.294 196 A C -1.031 176.711 177.584 0.263 0.000 1.055 196 A CA -0.803 51.307 52.037 0.121 0.000 0.683 196 A CB 1.216 20.243 19.000 0.045 0.000 1.278 196 A HN 0.701 nan 8.150 nan 0.000 0.412 197 S N -0.193 115.656 115.700 0.247 0.000 2.556 197 S HA 0.938 5.414 4.470 0.010 0.000 0.271 197 S C -0.534 174.149 174.600 0.139 0.000 1.135 197 S CA -0.571 57.754 58.200 0.209 0.000 0.858 197 S CB 1.888 65.139 63.200 0.085 0.000 1.114 197 S HN 1.421 nan 8.310 nan 0.000 0.468 198 S N 0.488 116.183 115.700 -0.008 0.000 2.588 198 S HA 0.811 5.287 4.470 0.010 0.000 0.269 198 S C -1.634 172.727 174.600 -0.399 0.000 1.157 198 S CA -0.630 57.458 58.200 -0.187 0.000 0.824 198 S CB 1.457 64.576 63.200 -0.135 0.000 1.126 198 S HN 0.925 nan 8.310 nan 0.000 0.464 199 S N 1.310 116.663 115.700 -0.578 0.000 2.542 199 S HA 0.877 5.352 4.470 0.010 0.000 0.293 199 S C -1.769 172.359 174.600 -0.787 0.000 1.089 199 S CA -0.662 57.225 58.200 -0.521 0.000 0.961 199 S CB 1.134 64.190 63.200 -0.240 0.000 1.062 199 S HN 0.625 nan 8.310 nan 0.000 0.483 200 Y N -0.158 120.110 120.300 -0.054 0.000 2.562 200 Y HA 0.603 5.159 4.550 0.009 0.000 0.345 200 Y C 0.503 176.400 175.900 -0.004 0.000 1.045 200 Y CA -1.076 57.018 58.100 -0.011 0.000 1.028 200 Y CB 1.776 40.234 38.460 -0.003 0.000 1.297 200 Y HN 0.754 nan 8.280 nan 0.000 0.463 201 S N 0.961 116.776 115.700 0.192 0.000 2.546 201 S HA 0.214 4.689 4.470 0.010 0.000 0.290 201 S C 1.063 175.746 174.600 0.138 0.000 1.290 201 S CA 0.231 58.506 58.200 0.124 0.000 1.069 201 S CB 0.684 63.952 63.200 0.113 0.000 0.846 201 S HN 0.879 nan 8.310 nan 0.000 0.495 202 A N 4.503 127.377 122.820 0.090 0.000 1.968 202 A HA 0.009 4.335 4.320 0.010 0.000 0.217 202 A C 2.111 179.761 177.584 0.110 0.000 1.169 202 A CA 1.122 53.218 52.037 0.097 0.000 0.638 202 A CB -0.602 18.423 19.000 0.042 0.000 0.812 202 A HN 0.955 nan 8.150 nan 0.000 0.446 203 E N -0.689 119.554 120.200 0.072 0.000 2.051 203 E HA -0.180 4.176 4.350 0.010 0.000 0.192 203 E C 1.933 178.561 176.600 0.046 0.000 0.991 203 E CA 1.384 57.813 56.400 0.047 0.000 0.799 203 E CB -0.193 29.528 29.700 0.035 0.000 0.748 203 E HN 0.468 nan 8.360 nan 0.000 0.449 204 M N -0.372 119.275 119.600 0.078 0.000 2.229 204 M HA -0.106 4.380 4.480 0.010 0.000 0.264 204 M C 2.130 178.454 176.300 0.040 0.000 1.063 204 M CA 0.968 56.307 55.300 0.065 0.000 1.114 204 M CB -0.934 31.731 32.600 0.109 0.000 1.387 204 M HN 0.094 nan 8.290 nan 0.000 0.420 205 F N 1.515 121.433 119.950 -0.054 0.000 2.186 205 F HA -0.155 4.377 4.527 0.010 0.000 0.299 205 F C 2.445 178.169 175.800 -0.128 0.000 1.090 205 F CA 1.601 59.539 58.000 -0.103 0.000 1.307 205 F CB -0.249 38.712 39.000 -0.065 0.000 1.019 205 F HN 0.079 nan 8.300 nan 0.000 0.489 206 K N 0.189 120.553 120.400 -0.061 0.000 2.057 206 K HA -0.199 4.127 4.320 0.010 0.000 0.207 206 K C 1.629 178.081 176.600 -0.248 0.000 1.049 206 K CA 2.028 58.221 56.287 -0.156 0.000 0.931 206 K CB -0.401 32.077 32.500 -0.038 0.000 0.714 206 K HN 0.204 nan 8.250 nan 0.000 0.440 207 D N 0.451 120.729 120.400 -0.204 0.000 2.117 207 D HA -0.109 4.537 4.640 0.010 0.000 0.198 207 D C 1.794 177.819 176.300 -0.459 0.000 0.982 207 D CA 1.307 55.171 54.000 -0.227 0.000 0.828 207 D CB -0.222 40.508 40.800 -0.118 0.000 0.967 207 D HN 0.348 nan 8.370 nan 0.000 0.464 208 A N 0.538 122.978 122.820 -0.632 0.000 1.877 208 A HA -0.150 4.176 4.320 0.010 0.000 0.216 208 A C 2.463 179.479 177.584 -0.946 0.000 1.186 208 A CA 1.382 52.714 52.037 -1.175 0.000 0.620 208 A CB -0.729 17.806 19.000 -0.775 0.000 0.822 208 A HN 0.165 nan 8.150 nan 0.000 0.443 209 V N -0.139 119.347 119.914 -0.713 0.000 2.667 209 V HA -0.186 3.940 4.120 0.010 0.000 0.252 209 V C 2.386 178.288 176.094 -0.321 0.000 1.065 209 V CA 2.086 64.075 62.300 -0.518 0.000 1.083 209 V CB -0.610 30.869 31.823 -0.575 0.000 0.692 209 V HN 0.566 nan 8.190 nan 0.000 0.468 210 K N 0.513 120.728 120.400 -0.308 0.000 2.148 210 K HA -0.088 4.238 4.320 0.010 0.000 0.204 210 K C 2.056 178.579 176.600 -0.129 0.000 1.050 210 K CA 1.161 57.339 56.287 -0.181 0.000 0.942 210 K CB -0.399 32.012 32.500 -0.148 0.000 0.724 210 K HN 0.541 nan 8.250 nan 0.000 0.446 211 G N 0.487 109.149 108.800 -0.231 0.000 2.625 211 G HA2 -0.122 3.843 3.960 0.010 0.000 0.214 211 G HA3 -0.122 3.843 3.960 0.010 0.000 0.214 211 G C 1.096 176.157 174.900 0.269 0.000 1.132 211 G CA 0.220 45.341 45.100 0.035 0.000 0.782 211 G HN 0.187 nan 8.290 nan 0.000 0.538 212 L N -0.529 120.765 121.223 0.118 0.000 2.607 212 L HA 0.267 4.613 4.340 0.010 0.000 0.228 212 L C 1.466 178.461 176.870 0.208 0.000 1.123 212 L CA -0.511 54.493 54.840 0.273 0.000 0.890 212 L CB 0.013 42.128 42.059 0.094 0.000 1.103 212 L HN 0.052 nan 8.230 nan 0.000 0.468 213 R N 1.264 121.787 120.500 0.038 0.000 2.486 213 R HA 0.126 4.472 4.340 0.010 0.000 0.303 213 R C 1.143 177.269 176.300 -0.290 0.000 0.958 213 R CA 1.251 57.299 56.100 -0.086 0.000 1.077 213 R CB 0.102 30.352 30.300 -0.084 0.000 0.921 213 R HN 0.354 nan 8.270 nan 0.000 0.406 214 G N 3.962 112.580 108.800 -0.302 0.000 2.313 214 G HA2 -0.260 3.706 3.960 0.010 0.000 0.215 214 G HA3 -0.260 3.706 3.960 0.010 0.000 0.215 214 G C -0.142 174.444 174.900 -0.524 0.000 1.023 214 G CA -0.121 44.689 45.100 -0.483 0.000 0.626 214 G HN 0.539 nan 8.290 nan 0.000 0.503 215 F N 2.208 122.089 119.950 -0.116 0.000 2.375 215 F HA 0.689 5.221 4.527 0.009 0.000 0.362 215 F C 1.461 177.222 175.800 -0.065 0.000 1.129 215 F CA 0.202 58.133 58.000 -0.114 0.000 1.154 215 F CB 1.767 40.687 39.000 -0.133 0.000 1.205 215 F HN 0.018 nan 8.300 nan 0.000 0.513 216 S N 2.244 117.993 115.700 0.082 0.000 2.481 216 S HA 0.128 4.604 4.470 0.010 0.000 0.231 216 S C 1.283 175.921 174.600 0.064 0.000 0.996 216 S CA 0.227 58.459 58.200 0.053 0.000 0.942 216 S CB -0.167 63.047 63.200 0.023 0.000 0.768 216 S HN 0.679 nan 8.310 nan 0.000 0.520 217 A N 2.415 125.284 122.820 0.082 0.000 2.507 217 A HA 0.376 4.702 4.320 0.010 0.000 0.235 217 A C -2.188 175.423 177.584 0.044 0.000 1.070 217 A CA -0.931 51.139 52.037 0.055 0.000 0.768 217 A CB -0.501 18.526 19.000 0.046 0.000 1.011 217 A HN 0.243 nan 8.150 nan 0.000 0.502 218 P HA 0.082 nan 4.420 nan 0.000 0.268 218 P C -0.330 176.977 177.300 0.010 0.000 1.189 218 P CA 0.698 63.815 63.100 0.027 0.000 0.771 218 P CB 0.306 32.023 31.700 0.028 0.000 0.822 219 T N 2.953 117.504 114.554 -0.006 0.000 2.841 219 T HA 0.485 4.841 4.350 0.010 0.000 0.285 219 T C -0.338 174.301 174.700 -0.103 0.000 0.991 219 T CA -0.453 61.620 62.100 -0.045 0.000 0.966 219 T CB 0.795 69.637 68.868 -0.043 0.000 0.962 219 T HN 0.315 nan 8.240 nan 0.000 0.438 220 M N 4.171 123.690 119.600 -0.135 0.000 2.129 220 M HA 0.518 5.004 4.480 0.010 0.000 0.348 220 M C -1.333 174.779 176.300 -0.314 0.000 1.116 220 M CA -0.652 54.522 55.300 -0.210 0.000 1.022 220 M CB 0.678 33.194 32.600 -0.141 0.000 1.599 220 M HN 0.342 nan 8.290 nan 0.000 0.449 221 V N 3.941 123.529 119.914 -0.542 0.000 2.435 221 V HA 0.575 4.701 4.120 0.010 0.000 0.290 221 V C -0.385 175.509 176.094 -0.333 0.000 1.030 221 V CA -0.447 61.528 62.300 -0.542 0.000 0.881 221 V CB 1.835 33.150 31.823 -0.847 0.000 0.983 221 V HN 0.939 nan 8.190 nan 0.000 0.445 222 S N 4.561 120.198 115.700 -0.105 0.000 2.548 222 S HA 0.943 5.419 4.470 0.010 0.000 0.286 222 S C -0.835 173.909 174.600 0.239 0.000 1.098 222 S CA -0.613 57.596 58.200 0.015 0.000 0.930 222 S CB 1.958 65.104 63.200 -0.090 0.000 1.070 222 S HN 0.763 nan 8.310 nan 0.000 0.480 223 F N -1.298 118.703 119.950 0.086 0.000 2.817 223 F HA 0.939 5.472 4.527 0.009 0.000 0.317 223 F C -0.280 175.612 175.800 0.154 0.000 1.168 223 F CA -0.907 57.189 58.000 0.160 0.000 0.911 223 F CB 0.839 39.987 39.000 0.247 0.000 1.337 223 F HN 0.828 nan 8.300 nan 0.000 0.464 224 G N -0.101 108.899 108.800 0.333 0.000 2.708 224 G HA2 0.467 4.433 3.960 0.010 0.000 0.289 224 G HA3 0.467 4.433 3.960 0.010 0.000 0.289 224 G C -1.940 173.112 174.900 0.253 0.000 1.416 224 G CA -0.994 44.208 45.100 0.170 0.000 0.829 224 G HN 0.850 nan 8.290 nan 0.000 0.480 225 E N 1.372 121.662 120.200 0.150 0.000 2.603 225 E HA 0.017 4.372 4.350 0.010 0.000 0.242 225 E C 0.561 177.220 176.600 0.099 0.000 1.083 225 E CA 0.328 56.800 56.400 0.120 0.000 0.950 225 E CB -0.400 29.343 29.700 0.072 0.000 0.952 225 E HN 0.407 nan 8.360 nan 0.000 0.498 226 N N 3.169 121.915 118.700 0.077 0.000 2.707 226 N HA -0.241 4.505 4.740 0.010 0.000 0.253 226 N C -0.827 174.728 175.510 0.075 0.000 0.998 226 N CA 0.946 54.013 53.050 0.029 0.000 0.751 226 N CB -1.103 37.389 38.487 0.007 0.000 0.920 226 N HN 0.427 nan 8.380 nan 0.000 0.539 227 L N -0.781 120.535 121.223 0.156 0.000 2.256 227 L HA 0.618 4.964 4.340 0.010 0.000 0.261 227 L C -2.016 175.070 176.870 0.361 0.000 1.022 227 L CA -2.139 52.831 54.840 0.217 0.000 0.828 227 L CB 1.557 43.744 42.059 0.213 0.000 1.374 227 L HN -0.208 nan 8.230 nan 0.000 0.436 228 P HA 0.094 nan 4.420 nan 0.000 0.272 228 P C -1.027 176.567 177.300 0.490 0.000 1.223 228 P CA -0.180 63.227 63.100 0.512 0.000 0.784 228 P CB 0.524 32.528 31.700 0.506 0.000 0.923 229 M N 2.275 122.008 119.600 0.223 0.000 2.264 229 M HA 0.307 4.793 4.480 0.010 0.000 0.352 229 M C -0.364 175.811 176.300 -0.207 0.000 1.173 229 M CA -0.398 54.847 55.300 -0.091 0.000 1.075 229 M CB 0.853 33.049 32.600 -0.673 0.000 1.621 229 M HN 0.126 nan 8.290 nan 0.000 0.457 230 K N 5.616 125.767 120.400 -0.414 0.000 2.244 230 K HA 0.576 4.901 4.320 0.010 0.000 0.260 230 K C -1.866 174.446 176.600 -0.480 0.000 0.951 230 K CA -0.542 55.234 56.287 -0.851 0.000 0.826 230 K CB 1.196 32.890 32.500 -1.343 0.000 1.108 230 K HN 0.805 nan 8.250 nan 0.000 0.433 231 I N 3.225 123.560 120.570 -0.390 0.000 2.410 231 I HA 0.194 4.370 4.170 0.010 0.000 0.286 231 I C -0.956 175.055 176.117 -0.176 0.000 1.009 231 I CA -0.602 60.566 61.300 -0.221 0.000 1.111 231 I CB 1.797 39.721 38.000 -0.127 0.000 1.262 231 I HN 0.533 nan 8.210 nan 0.000 0.443 232 D N 6.084 126.381 120.400 -0.171 0.000 2.696 232 D HA 0.472 5.118 4.640 0.010 0.000 0.251 232 D C -1.547 174.721 176.300 -0.054 0.000 1.188 232 D CA -0.192 53.732 54.000 -0.127 0.000 0.876 232 D CB 2.499 43.194 40.800 -0.175 0.000 1.334 232 D HN 0.211 nan 8.370 nan 0.000 0.540 233 V N 3.494 123.387 119.914 -0.035 0.000 2.638 233 V HA 0.438 4.564 4.120 0.010 0.000 0.306 233 V C -0.919 175.131 176.094 -0.074 0.000 1.052 233 V CA -0.718 61.542 62.300 -0.067 0.000 0.885 233 V CB 1.985 33.716 31.823 -0.154 0.000 0.999 233 V HN 0.570 nan 8.190 nan 0.000 0.424 234 E N 5.164 125.323 120.200 -0.069 0.000 2.156 234 E HA 0.711 5.067 4.350 0.010 0.000 0.279 234 E C 0.006 176.555 176.600 -0.085 0.000 0.965 234 E CA -0.441 55.828 56.400 -0.218 0.000 0.789 234 E CB 1.680 31.218 29.700 -0.269 0.000 1.098 234 E HN 0.998 nan 8.360 nan 0.000 0.397 235 A N 3.387 126.205 122.820 -0.003 0.000 2.425 235 A HA 0.071 4.396 4.320 0.010 0.000 0.242 235 A C 1.267 178.913 177.584 0.102 0.000 1.077 235 A CA -0.356 51.767 52.037 0.145 0.000 0.781 235 A CB 0.625 19.797 19.000 0.286 0.000 1.020 235 A HN 0.645 nan 8.150 nan 0.000 0.494 236 V N 1.786 121.764 119.914 0.106 0.000 2.568 236 V HA -0.197 3.929 4.120 0.010 0.000 0.253 236 V C 2.568 178.712 176.094 0.085 0.000 1.072 236 V CA 2.618 64.963 62.300 0.075 0.000 1.084 236 V CB -0.861 30.999 31.823 0.062 0.000 0.676 236 V HN 1.056 nan 8.190 nan 0.000 0.469 237 S N -1.240 114.538 115.700 0.130 0.000 2.503 237 S HA 0.361 4.836 4.470 0.010 0.000 0.217 237 S C 1.240 175.921 174.600 0.135 0.000 0.999 237 S CA 1.238 59.525 58.200 0.145 0.000 0.914 237 S CB 0.871 64.193 63.200 0.204 0.000 0.782 237 S HN 0.747 nan 8.310 nan 0.000 0.520 238 G N 0.225 109.102 108.800 0.129 0.000 3.118 238 G HA2 0.235 4.201 3.960 0.010 0.000 0.105 238 G HA3 0.235 4.201 3.960 0.010 0.000 0.105 238 G C 0.521 175.417 174.900 -0.006 0.000 1.918 238 G CA 0.048 45.184 45.100 0.060 0.000 1.038 238 G HN 0.759 nan 8.290 nan 0.000 0.293 239 G N -0.232 108.599 108.800 0.051 0.000 2.529 239 G HA2 0.479 4.445 3.960 0.010 0.000 0.277 239 G HA3 0.479 4.445 3.960 0.010 0.000 0.277 239 G C -0.708 174.107 174.900 -0.142 0.000 1.383 239 G CA -0.016 45.037 45.100 -0.078 0.000 1.050 239 G HN 0.671 nan 8.290 nan 0.000 0.526 240 H N -1.464 117.605 119.070 -0.002 0.000 2.489 240 H HA 0.449 5.011 4.556 0.009 0.000 0.343 240 H C -0.269 175.058 175.328 -0.002 0.000 1.086 240 H CA -0.605 55.442 56.048 -0.003 0.000 1.198 240 H CB 1.942 31.675 29.762 -0.048 0.000 1.490 240 H HN 0.356 nan 8.280 nan 0.000 0.504 241 M N 4.386 124.027 119.600 0.068 0.000 2.157 241 M HA 0.453 4.939 4.480 0.010 0.000 0.354 241 M C -1.632 174.577 176.300 -0.152 0.000 1.170 241 M CA -0.091 55.162 55.300 -0.079 0.000 1.060 241 M CB 0.127 32.529 32.600 -0.331 0.000 1.615 241 M HN 0.526 nan 8.290 nan 0.000 0.460 242 I N 4.850 125.270 120.570 -0.249 0.000 2.582 242 I HA 0.472 4.647 4.170 0.010 0.000 0.292 242 I C -1.449 174.386 176.117 -0.469 0.000 1.066 242 I CA -0.575 60.575 61.300 -0.249 0.000 1.053 242 I CB 1.981 39.905 38.000 -0.128 0.000 1.241 242 I HN 0.537 nan 8.210 nan 0.000 0.421 243 F N 3.103 122.957 119.950 -0.160 0.000 2.520 243 F HA 0.491 5.023 4.527 0.010 0.000 0.322 243 F C -0.876 174.779 175.800 -0.241 0.000 1.103 243 F CA -0.481 57.464 58.000 -0.092 0.000 0.926 243 F CB 1.725 40.669 39.000 -0.093 0.000 1.154 243 F HN 0.299 nan 8.300 nan 0.000 0.453 244 W N 4.241 125.631 121.300 0.149 0.000 2.632 244 W HA 0.757 5.423 4.660 0.010 0.000 0.328 244 W C -1.036 175.545 176.519 0.104 0.000 1.044 244 W CA -0.568 56.831 57.345 0.090 0.000 1.225 244 W CB 1.539 31.032 29.460 0.054 0.000 1.396 244 W HN 0.149 nan 8.180 nan 0.000 0.499 245 I N 3.607 124.338 120.570 0.268 0.000 2.410 245 I HA 0.466 4.642 4.170 0.010 0.000 0.286 245 I C 0.455 176.777 176.117 0.343 0.000 1.009 245 I CA -1.269 60.163 61.300 0.219 0.000 1.111 245 I CB 1.061 39.087 38.000 0.044 0.000 1.262 245 I HN 0.477 nan 8.210 nan 0.000 0.443 246 A N 8.826 131.829 122.820 0.306 0.000 2.561 246 A HA 0.316 4.641 4.320 0.010 0.000 0.234 246 A C -2.224 175.573 177.584 0.355 0.000 1.055 246 A CA -0.526 51.679 52.037 0.281 0.000 0.756 246 A CB -0.586 18.520 19.000 0.176 0.000 0.986 246 A HN 0.492 nan 8.150 nan 0.000 0.505 247 P HA 0.173 nan 4.420 nan 0.000 0.276 247 P C -0.530 176.749 177.300 -0.035 0.000 1.244 247 P CA -0.474 62.614 63.100 -0.020 0.000 0.801 247 P CB 0.575 32.236 31.700 -0.065 0.000 1.006 248 R N 1.222 121.638 120.500 -0.140 0.000 2.570 248 R HA 0.194 4.540 4.340 0.010 0.000 0.277 248 R C 0.655 176.923 176.300 -0.054 0.000 1.039 248 R CA -0.154 55.901 56.100 -0.074 0.000 1.065 248 R CB -0.149 30.093 30.300 -0.098 0.000 0.964 248 R HN 0.521 nan 8.270 nan 0.000 0.428 249 L N 0.000 121.210 121.223 -0.021 0.000 2.949 249 L HA 0.000 4.346 4.340 0.010 0.000 0.249 249 L CA 0.000 54.833 54.840 -0.011 0.000 0.813 249 L CB 0.000 42.060 42.059 0.002 0.000 0.961 249 L HN 0.000 nan 8.230 nan 0.000 0.502