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 3hln_1_O DATA FIRST_RESID 18 DATA SEQUENCE DIYSRLLKER VIFLTGQVED HMANLIVAQM LFLEAENPEK DIYLYINSPG DATA SEQUENCE GVITAGMSIY DTMQFIKPDV STICMGQAAS MGAFLLTAGA KGKRFCLPNS DATA SEQUENCE RVMIHQPXXX XXXXXXXIEI HCREILKVKG RMNELMALHT GQSLEQIERD DATA SEQUENCE TERDRFLSAP EAVEYGLVDS ILTHRN 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 18 D HA 0.000 nan 4.640 nan 0.000 0.175 18 D C 0.000 176.303 176.300 0.005 0.000 2.045 18 D CA 0.000 54.015 54.000 0.025 0.000 0.868 18 D CB 0.000 40.838 40.800 0.064 0.000 0.688 19 I N 3.326 123.860 120.570 -0.061 0.000 2.286 19 I HA -0.102 4.077 4.170 0.016 0.000 0.245 19 I C 1.537 177.582 176.117 -0.120 0.000 1.104 19 I CA 1.351 62.560 61.300 -0.151 0.000 1.397 19 I CB -0.303 37.510 38.000 -0.313 0.000 1.072 19 I HN 0.466 nan 8.210 nan 0.000 0.417 20 Y N 0.233 120.541 120.300 0.014 0.000 2.224 20 Y HA -0.166 4.394 4.550 0.016 0.000 0.289 20 Y C 2.802 178.761 175.900 0.098 0.000 1.146 20 Y CA 1.579 59.723 58.100 0.073 0.000 1.182 20 Y CB -1.003 37.484 38.460 0.045 0.000 0.983 20 Y HN 0.118 nan 8.280 nan 0.000 0.524 21 S N -0.387 115.429 115.700 0.194 0.000 2.368 21 S HA -0.193 4.287 4.470 0.016 0.000 0.224 21 S C 2.062 176.727 174.600 0.109 0.000 1.029 21 S CA 1.301 59.571 58.200 0.115 0.000 0.988 21 S CB -0.239 62.997 63.200 0.060 0.000 0.838 21 S HN 0.259 nan 8.310 nan 0.000 0.462 22 R N 1.547 122.097 120.500 0.083 0.000 2.096 22 R HA 0.119 4.469 4.340 0.016 0.000 0.235 22 R C 1.850 178.205 176.300 0.092 0.000 1.127 22 R CA 1.230 57.370 56.100 0.068 0.000 0.968 22 R CB -0.727 29.590 30.300 0.029 0.000 0.861 22 R HN 0.391 nan 8.270 nan 0.000 0.440 23 L N -0.077 121.217 121.223 0.119 0.000 2.376 23 L HA -0.044 4.305 4.340 0.016 0.000 0.219 23 L C 1.728 178.709 176.870 0.184 0.000 1.133 23 L CA 0.140 55.074 54.840 0.156 0.000 0.816 23 L CB -0.283 41.913 42.059 0.230 0.000 0.933 23 L HN 0.194 nan 8.230 nan 0.000 0.449 24 L N -0.061 121.280 121.223 0.197 0.000 2.362 24 L HA -0.149 4.201 4.340 0.016 0.000 0.219 24 L C 2.346 179.344 176.870 0.214 0.000 1.134 24 L CA 1.549 56.519 54.840 0.216 0.000 0.807 24 L CB -0.438 41.746 42.059 0.209 0.000 0.927 24 L HN 0.110 nan 8.230 nan 0.000 0.447 25 K N -0.665 119.837 120.400 0.169 0.000 2.148 25 K HA -0.075 4.255 4.320 0.016 0.000 0.204 25 K C 1.327 177.997 176.600 0.115 0.000 1.050 25 K CA 0.882 57.251 56.287 0.137 0.000 0.942 25 K CB -0.005 32.558 32.500 0.104 0.000 0.724 25 K HN 0.292 nan 8.250 nan 0.000 0.446 26 E N 0.926 121.198 120.200 0.119 0.000 2.512 26 E HA -0.022 4.338 4.350 0.016 0.000 0.195 26 E C -0.451 176.248 176.600 0.165 0.000 1.083 26 E CA 0.086 56.555 56.400 0.115 0.000 0.873 26 E CB -0.032 29.722 29.700 0.091 0.000 0.897 26 E HN 0.192 nan 8.360 nan 0.000 0.514 27 R N -0.414 120.186 120.500 0.167 0.000 3.209 27 R HA -0.129 4.221 4.340 0.016 0.000 0.252 27 R C -0.966 175.467 176.300 0.223 0.000 0.958 27 R CA 0.211 56.415 56.100 0.174 0.000 0.651 27 R CB -2.238 28.143 30.300 0.135 0.000 1.142 27 R HN -0.095 nan 8.270 nan 0.000 0.441 28 V N 2.131 122.157 119.914 0.187 0.000 2.482 28 V HA 0.478 4.608 4.120 0.016 0.000 0.295 28 V C 0.226 176.353 176.094 0.055 0.000 1.026 28 V CA -0.766 61.616 62.300 0.135 0.000 0.856 28 V CB 1.860 33.750 31.823 0.112 0.000 1.001 28 V HN 0.164 nan 8.190 nan 0.000 0.424 29 I N 4.272 124.838 120.570 -0.007 0.000 2.707 29 I HA 0.594 4.773 4.170 0.016 0.000 0.309 29 I C -0.651 175.378 176.117 -0.148 0.000 1.001 29 I CA -0.204 61.110 61.300 0.022 0.000 1.129 29 I CB 1.653 39.693 38.000 0.067 0.000 1.308 29 I HN 0.388 nan 8.210 nan 0.000 0.466 30 F N 4.860 124.911 119.950 0.170 0.000 2.507 30 F HA 0.534 5.071 4.527 0.016 0.000 0.325 30 F C -0.356 175.498 175.800 0.089 0.000 1.116 30 F CA -0.557 57.540 58.000 0.162 0.000 0.930 30 F CB 1.518 40.593 39.000 0.125 0.000 1.146 30 F HN 0.137 nan 8.300 nan 0.000 0.447 31 L N 3.611 124.994 121.223 0.267 0.000 2.295 31 L HA 0.584 4.933 4.340 0.016 0.000 0.281 31 L C -0.932 176.044 176.870 0.177 0.000 1.018 31 L CA 0.162 55.106 54.840 0.173 0.000 0.841 31 L CB 0.764 42.900 42.059 0.128 0.000 1.218 31 L HN 0.610 nan 8.230 nan 0.000 0.424 32 T N 3.735 118.367 114.554 0.130 0.000 2.848 32 T HA 0.721 5.081 4.350 0.016 0.000 0.285 32 T C 0.090 174.829 174.700 0.065 0.000 0.995 32 T CA 0.389 62.551 62.100 0.103 0.000 0.970 32 T CB 1.684 70.594 68.868 0.070 0.000 0.976 32 T HN 1.037 nan 8.240 nan 0.000 0.441 33 G N 2.933 111.772 108.800 0.066 0.000 2.645 33 G HA2 -0.177 3.793 3.960 0.016 0.000 0.239 33 G HA3 -0.177 3.793 3.960 0.016 0.000 0.239 33 G C -0.353 174.576 174.900 0.049 0.000 1.331 33 G CA -0.547 44.582 45.100 0.049 0.000 0.890 33 G HN 0.793 nan 8.290 nan 0.000 0.572 34 Q N -0.865 118.957 119.800 0.036 0.000 2.286 34 Q HA 0.428 4.777 4.340 0.016 0.000 0.290 34 Q C 0.498 176.518 176.000 0.034 0.000 1.049 34 Q CA 0.232 56.055 55.803 0.033 0.000 0.923 34 Q CB 0.925 29.674 28.738 0.019 0.000 1.183 34 Q HN 0.872 nan 8.270 nan 0.000 0.383 35 V N 5.563 125.501 119.914 0.040 0.000 2.338 35 V HA 0.188 4.318 4.120 0.016 0.000 0.255 35 V C -0.214 175.903 176.094 0.039 0.000 1.082 35 V CA -0.218 62.111 62.300 0.047 0.000 0.951 35 V CB -0.159 31.699 31.823 0.057 0.000 1.102 35 V HN 0.828 nan 8.190 nan 0.000 0.489 36 E N 1.998 122.222 120.200 0.040 0.000 2.355 36 E HA 0.470 4.829 4.350 0.016 0.000 0.261 36 E C 0.201 176.844 176.600 0.073 0.000 0.943 36 E CA -0.873 55.549 56.400 0.037 0.000 0.806 36 E CB 0.766 30.468 29.700 0.003 0.000 1.286 36 E HN 0.091 nan 8.360 nan 0.000 0.424 37 D N -0.651 119.807 120.400 0.096 0.000 2.218 37 D HA -0.135 4.515 4.640 0.016 0.000 0.204 37 D C 1.163 177.574 176.300 0.186 0.000 0.976 37 D CA 1.223 55.303 54.000 0.132 0.000 0.853 37 D CB -0.021 40.863 40.800 0.139 0.000 0.939 37 D HN 0.479 nan 8.370 nan 0.000 0.481 38 H N -0.205 118.870 119.070 0.008 0.000 2.276 38 H HA -0.064 4.502 4.556 0.016 0.000 0.307 38 H C 2.350 177.680 175.328 0.004 0.000 1.061 38 H CA 1.340 57.391 56.048 0.004 0.000 1.336 38 H CB 0.044 29.806 29.762 -0.001 0.000 1.396 38 H HN 0.149 nan 8.280 nan 0.000 0.503 39 M N 0.805 120.495 119.600 0.150 0.000 2.159 39 M HA 0.001 4.491 4.480 0.016 0.000 0.263 39 M C 2.501 178.840 176.300 0.065 0.000 1.063 39 M CA 1.786 57.132 55.300 0.076 0.000 1.110 39 M CB -0.358 32.274 32.600 0.054 0.000 1.374 39 M HN 0.112 nan 8.290 nan 0.000 0.411 40 A N 2.615 125.479 122.820 0.074 0.000 1.841 40 A HA -0.244 4.086 4.320 0.016 0.000 0.216 40 A C 2.116 179.733 177.584 0.056 0.000 1.199 40 A CA 2.269 54.346 52.037 0.067 0.000 0.621 40 A CB -1.616 17.426 19.000 0.070 0.000 0.835 40 A HN 0.874 nan 8.150 nan 0.000 0.445 41 N N -0.610 118.116 118.700 0.045 0.000 2.515 41 N HA -0.005 4.744 4.740 0.016 0.000 0.185 41 N C 1.476 176.997 175.510 0.018 0.000 1.109 41 N CA 0.758 53.825 53.050 0.028 0.000 0.903 41 N CB -0.138 38.356 38.487 0.012 0.000 0.969 41 N HN 0.323 nan 8.380 nan 0.000 0.450 42 L N 1.564 122.797 121.223 0.017 0.000 2.093 42 L HA 0.050 4.399 4.340 0.016 0.000 0.208 42 L C 2.056 178.942 176.870 0.027 0.000 1.085 42 L CA 1.183 56.029 54.840 0.009 0.000 0.755 42 L CB -0.305 41.757 42.059 0.004 0.000 0.904 42 L HN 0.169 nan 8.230 nan 0.000 0.435 43 I N -1.868 118.728 120.570 0.043 0.000 2.252 43 I HA -0.260 3.920 4.170 0.016 0.000 0.245 43 I C 2.279 178.434 176.117 0.063 0.000 1.102 43 I CA 0.924 62.260 61.300 0.059 0.000 1.385 43 I CB -0.300 37.739 38.000 0.065 0.000 1.064 43 I HN 0.043 nan 8.210 nan 0.000 0.414 44 V N 1.141 121.089 119.914 0.057 0.000 2.343 44 V HA -0.309 3.821 4.120 0.016 0.000 0.247 44 V C 2.748 178.885 176.094 0.071 0.000 1.051 44 V CA 1.977 64.314 62.300 0.062 0.000 1.036 44 V CB -1.038 30.815 31.823 0.050 0.000 0.654 44 V HN 0.499 nan 8.190 nan 0.000 0.451 45 A N -0.701 122.153 122.820 0.056 0.000 1.908 45 A HA -0.310 4.020 4.320 0.016 0.000 0.218 45 A C 2.185 179.831 177.584 0.103 0.000 1.181 45 A CA 2.106 54.179 52.037 0.061 0.000 0.627 45 A CB -0.470 18.541 19.000 0.019 0.000 0.818 45 A HN 0.641 nan 8.150 nan 0.000 0.445 46 Q N -1.089 118.767 119.800 0.093 0.000 2.079 46 Q HA -0.075 4.275 4.340 0.016 0.000 0.200 46 Q C 2.239 178.372 176.000 0.221 0.000 0.974 46 Q CA 1.560 57.455 55.803 0.153 0.000 0.840 46 Q CB -0.255 28.551 28.738 0.115 0.000 0.898 46 Q HN 0.706 nan 8.270 nan 0.000 0.430 47 M N 0.231 119.916 119.600 0.141 0.000 2.086 47 M HA -0.179 4.310 4.480 0.016 0.000 0.261 47 M C 2.146 178.513 176.300 0.112 0.000 1.067 47 M CA 1.413 56.777 55.300 0.106 0.000 1.116 47 M CB -0.304 32.341 32.600 0.074 0.000 1.348 47 M HN 0.228 nan 8.290 nan 0.000 0.407 48 L N -0.821 120.482 121.223 0.134 0.000 2.042 48 L HA -0.233 4.116 4.340 0.016 0.000 0.210 48 L C 2.491 179.445 176.870 0.139 0.000 1.076 48 L CA 1.391 56.311 54.840 0.134 0.000 0.749 48 L CB -0.702 41.439 42.059 0.137 0.000 0.893 48 L HN 0.252 nan 8.230 nan 0.000 0.432 49 F N 0.345 120.316 119.950 0.034 0.000 2.113 49 F HA -0.161 4.375 4.527 0.016 0.000 0.297 49 F C 2.172 177.987 175.800 0.025 0.000 1.103 49 F CA 1.378 59.396 58.000 0.030 0.000 1.248 49 F CB -0.138 38.882 39.000 0.034 0.000 0.999 49 F HN -0.155 nan 8.300 nan 0.000 0.475 50 L N 0.439 121.641 121.223 -0.035 0.000 2.046 50 L HA -0.202 4.148 4.340 0.016 0.000 0.208 50 L C 2.578 179.347 176.870 -0.169 0.000 1.077 50 L CA 1.918 56.663 54.840 -0.159 0.000 0.747 50 L CB -0.931 41.151 42.059 0.038 0.000 0.896 50 L HN 0.323 nan 8.230 nan 0.000 0.432 51 E N 0.673 120.819 120.200 -0.090 0.000 2.085 51 E HA -0.266 4.094 4.350 0.016 0.000 0.194 51 E C 2.171 178.703 176.600 -0.113 0.000 0.994 51 E CA 1.345 57.692 56.400 -0.087 0.000 0.801 51 E CB 0.020 29.691 29.700 -0.048 0.000 0.743 51 E HN 0.456 nan 8.360 nan 0.000 0.453 52 A N 1.160 123.901 122.820 -0.132 0.000 1.933 52 A HA -0.179 4.151 4.320 0.016 0.000 0.218 52 A C 2.018 179.493 177.584 -0.183 0.000 1.175 52 A CA 1.389 53.347 52.037 -0.132 0.000 0.628 52 A CB -0.366 18.569 19.000 -0.108 0.000 0.814 52 A HN 0.243 nan 8.150 nan 0.000 0.444 53 E N -0.235 119.787 120.200 -0.297 0.000 2.047 53 E HA -0.083 4.276 4.350 0.016 0.000 0.191 53 E C 0.194 176.702 176.600 -0.153 0.000 0.987 53 E CA 0.804 57.044 56.400 -0.266 0.000 0.799 53 E CB -0.071 29.404 29.700 -0.375 0.000 0.752 53 E HN 0.528 nan 8.360 nan 0.000 0.449 54 N N -0.704 117.913 118.700 -0.137 0.000 2.629 54 N HA 0.076 4.826 4.740 0.016 0.000 0.277 54 N C -2.465 172.992 175.510 -0.089 0.000 1.188 54 N CA -1.088 51.906 53.050 -0.092 0.000 0.835 54 N CB 1.787 40.231 38.487 -0.071 0.000 1.420 54 N HN -0.221 nan 8.380 nan 0.000 0.542 55 P HA -0.011 nan 4.420 nan 0.000 0.230 55 P C 0.435 177.683 177.300 -0.086 0.000 1.158 55 P CA 0.973 64.020 63.100 -0.088 0.000 0.769 55 P CB 0.795 32.445 31.700 -0.085 0.000 0.807 56 E N 0.063 120.219 120.200 -0.073 0.000 2.201 56 E HA 0.087 4.447 4.350 0.016 0.000 0.193 56 E C 0.766 177.326 176.600 -0.068 0.000 0.957 56 E CA 0.363 56.723 56.400 -0.067 0.000 0.858 56 E CB -0.134 29.535 29.700 -0.052 0.000 0.816 56 E HN 0.346 nan 8.360 nan 0.000 0.475 57 K N 2.255 122.617 120.400 -0.062 0.000 2.355 57 K HA 0.043 4.372 4.320 0.016 0.000 0.270 57 K C -0.167 176.371 176.600 -0.104 0.000 1.003 57 K CA -0.093 56.158 56.287 -0.060 0.000 0.957 57 K CB 0.385 32.864 32.500 -0.034 0.000 0.939 57 K HN -0.039 nan 8.250 nan 0.000 0.482 58 D N 1.740 122.050 120.400 -0.150 0.000 2.382 58 D HA 0.110 4.760 4.640 0.016 0.000 0.240 58 D C 0.345 176.413 176.300 -0.387 0.000 1.146 58 D CA 0.046 53.867 54.000 -0.300 0.000 0.897 58 D CB 0.611 41.138 40.800 -0.455 0.000 1.197 58 D HN 0.180 nan 8.370 nan 0.000 0.432 59 I N 1.274 121.610 120.570 -0.390 0.000 2.498 59 I HA 0.216 4.395 4.170 0.016 0.000 0.301 59 I C -0.405 175.409 176.117 -0.504 0.000 0.984 59 I CA -0.645 60.469 61.300 -0.310 0.000 1.204 59 I CB 0.499 38.415 38.000 -0.141 0.000 1.362 59 I HN 0.228 nan 8.210 nan 0.000 0.471 60 Y N 5.104 125.372 120.300 -0.054 0.000 2.328 60 Y HA 0.447 5.006 4.550 0.015 0.000 0.333 60 Y C -0.241 175.559 175.900 -0.166 0.000 0.958 60 Y CA -0.838 57.186 58.100 -0.126 0.000 1.167 60 Y CB 1.660 40.045 38.460 -0.125 0.000 1.151 60 Y HN 0.323 nan 8.280 nan 0.000 0.470 61 L N 5.116 126.288 121.223 -0.085 0.000 2.294 61 L HA 0.495 4.845 4.340 0.016 0.000 0.283 61 L C -1.613 175.171 176.870 -0.144 0.000 1.015 61 L CA -1.110 53.681 54.840 -0.082 0.000 0.831 61 L CB 0.018 42.050 42.059 -0.044 0.000 1.217 61 L HN 0.437 nan 8.230 nan 0.000 0.420 62 Y N 5.835 126.063 120.300 -0.120 0.000 2.404 62 Y HA 0.417 4.977 4.550 0.016 0.000 0.344 62 Y C 0.257 176.209 175.900 0.087 0.000 0.995 62 Y CA 0.049 58.139 58.100 -0.016 0.000 1.201 62 Y CB 0.774 39.208 38.460 -0.044 0.000 1.151 62 Y HN 0.427 nan 8.280 nan 0.000 0.517 63 I N 4.117 124.805 120.570 0.196 0.000 2.354 63 I HA 0.187 4.367 4.170 0.016 0.000 0.286 63 I C -0.403 175.817 176.117 0.172 0.000 1.007 63 I CA -0.457 60.938 61.300 0.158 0.000 1.167 63 I CB 0.902 38.958 38.000 0.093 0.000 1.320 63 I HN 0.565 nan 8.210 nan 0.000 0.458 64 N N 4.766 123.572 118.700 0.177 0.000 2.762 64 N HA 0.274 5.024 4.740 0.016 0.000 0.252 64 N C -1.388 174.193 175.510 0.118 0.000 1.269 64 N CA -0.148 52.992 53.050 0.149 0.000 0.799 64 N CB 1.059 39.643 38.487 0.163 0.000 1.173 64 N HN 0.495 nan 8.380 nan 0.000 0.516 65 S N 2.091 117.854 115.700 0.105 0.000 2.540 65 S HA 0.571 5.051 4.470 0.016 0.000 0.275 65 S C -2.320 172.330 174.600 0.083 0.000 1.123 65 S CA -1.306 56.948 58.200 0.089 0.000 0.907 65 S CB 1.624 64.876 63.200 0.087 0.000 1.081 65 S HN 0.287 nan 8.310 nan 0.000 0.476 66 P HA 0.287 nan 4.420 nan 0.000 0.236 66 P C 0.802 178.148 177.300 0.076 0.000 1.177 66 P CA 0.987 64.134 63.100 0.080 0.000 0.773 66 P CB -0.185 31.560 31.700 0.075 0.000 0.878 67 G N -1.692 107.147 108.800 0.064 0.000 2.384 67 G HA2 0.343 4.313 3.960 0.016 0.000 0.668 67 G HA3 0.343 4.313 3.960 0.016 0.000 0.668 67 G C -0.482 174.440 174.900 0.037 0.000 1.280 67 G CA -0.505 44.624 45.100 0.049 0.000 0.992 67 G HN 0.530 nan 8.290 nan 0.000 0.512 68 G N -2.355 106.457 108.800 0.019 0.000 2.512 68 G HA2 0.639 4.609 3.960 0.016 0.000 0.186 68 G HA3 0.639 4.609 3.960 0.016 0.000 0.186 68 G C -0.734 174.165 174.900 -0.002 0.000 1.189 68 G CA 0.538 45.647 45.100 0.014 0.000 0.994 68 G HN 1.739 nan 8.290 nan 0.000 0.506 69 V N 2.576 122.494 119.914 0.005 0.000 2.614 69 V HA 0.194 4.324 4.120 0.016 0.000 0.291 69 V C 1.721 177.812 176.094 -0.005 0.000 1.049 69 V CA -0.472 61.826 62.300 -0.002 0.000 1.038 69 V CB 1.254 33.082 31.823 0.008 0.000 0.980 69 V HN 0.548 nan 8.190 nan 0.000 0.481 70 I N 3.096 123.651 120.570 -0.026 0.000 2.113 70 I HA -0.203 3.977 4.170 0.016 0.000 0.238 70 I C 2.523 178.635 176.117 -0.008 0.000 1.070 70 I CA 1.816 63.092 61.300 -0.041 0.000 1.332 70 I CB -1.214 36.744 38.000 -0.070 0.000 1.044 70 I HN 0.796 nan 8.210 nan 0.000 0.402 71 T N 1.487 116.040 114.554 -0.002 0.000 2.668 71 T HA -0.303 4.056 4.350 0.016 0.000 0.265 71 T C 1.923 176.642 174.700 0.033 0.000 1.041 71 T CA 2.335 64.444 62.100 0.014 0.000 1.160 71 T CB -0.416 68.462 68.868 0.016 0.000 0.857 71 T HN 0.540 nan 8.240 nan 0.000 0.455 72 A N 0.997 123.840 122.820 0.039 0.000 1.854 72 A HA 0.211 4.541 4.320 0.016 0.000 0.214 72 A C 2.692 180.320 177.584 0.074 0.000 1.192 72 A CA 1.788 53.858 52.037 0.055 0.000 0.611 72 A CB -1.339 17.693 19.000 0.055 0.000 0.832 72 A HN 0.534 nan 8.150 nan 0.000 0.442 73 G N -1.011 107.836 108.800 0.077 0.000 2.450 73 G HA2 -0.180 3.790 3.960 0.016 0.000 0.220 73 G HA3 -0.180 3.790 3.960 0.016 0.000 0.220 73 G C 1.389 176.394 174.900 0.174 0.000 1.130 73 G CA 1.324 46.498 45.100 0.122 0.000 0.760 73 G HN 0.348 nan 8.290 nan 0.000 0.557 74 M N 1.697 121.376 119.600 0.131 0.000 2.447 74 M HA 0.036 4.526 4.480 0.016 0.000 0.264 74 M C 2.740 179.148 176.300 0.181 0.000 1.095 74 M CA 1.135 56.531 55.300 0.160 0.000 1.125 74 M CB -0.623 32.015 32.600 0.063 0.000 1.389 74 M HN 0.341 nan 8.290 nan 0.000 0.459 75 S N 0.260 116.032 115.700 0.121 0.000 2.414 75 S HA 0.029 4.509 4.470 0.016 0.000 0.227 75 S C 1.985 176.651 174.600 0.109 0.000 1.022 75 S CA 0.462 58.720 58.200 0.097 0.000 0.958 75 S CB -0.400 62.836 63.200 0.059 0.000 0.797 75 S HN 0.312 nan 8.310 nan 0.000 0.493 76 I N 0.928 121.571 120.570 0.122 0.000 2.142 76 I HA -0.166 4.014 4.170 0.016 0.000 0.240 76 I C 2.451 178.641 176.117 0.121 0.000 1.078 76 I CA 1.757 63.122 61.300 0.109 0.000 1.343 76 I CB -0.992 37.073 38.000 0.108 0.000 1.046 76 I HN 0.312 nan 8.210 nan 0.000 0.405 77 Y N 2.300 122.628 120.300 0.047 0.000 2.081 77 Y HA -0.333 4.227 4.550 0.015 0.000 0.280 77 Y C 2.358 178.285 175.900 0.045 0.000 1.163 77 Y CA 2.165 60.279 58.100 0.024 0.000 1.135 77 Y CB -0.265 38.241 38.460 0.077 0.000 0.970 77 Y HN 0.205 nan 8.280 nan 0.000 0.498 78 D N -0.880 119.703 120.400 0.304 0.000 2.178 78 D HA -0.138 4.512 4.640 0.016 0.000 0.201 78 D C 2.146 178.514 176.300 0.114 0.000 0.980 78 D CA 1.801 55.924 54.000 0.205 0.000 0.842 78 D CB -0.417 40.494 40.800 0.186 0.000 0.948 78 D HN 0.411 nan 8.370 nan 0.000 0.472 79 T N 0.701 115.313 114.554 0.096 0.000 2.708 79 T HA -0.126 4.234 4.350 0.016 0.000 0.266 79 T C 2.150 176.905 174.700 0.091 0.000 1.037 79 T CA 0.924 63.098 62.100 0.124 0.000 1.146 79 T CB -0.155 68.769 68.868 0.094 0.000 0.865 79 T HN 0.130 nan 8.240 nan 0.000 0.435 80 M N 0.975 120.568 119.600 -0.011 0.000 2.110 80 M HA -0.195 4.295 4.480 0.016 0.000 0.257 80 M C 2.664 178.902 176.300 -0.103 0.000 1.071 80 M CA 1.616 56.864 55.300 -0.088 0.000 1.096 80 M CB -0.444 32.047 32.600 -0.182 0.000 1.300 80 M HN 0.122 nan 8.290 nan 0.000 0.411 81 Q N -0.600 119.108 119.800 -0.154 0.000 2.124 81 Q HA -0.148 4.201 4.340 0.016 0.000 0.202 81 Q C 1.907 177.906 176.000 -0.001 0.000 0.977 81 Q CA 1.624 57.359 55.803 -0.114 0.000 0.850 81 Q CB -0.839 27.812 28.738 -0.145 0.000 0.901 81 Q HN 0.552 nan 8.270 nan 0.000 0.429 82 F N 2.271 122.180 119.950 -0.069 0.000 2.098 82 F HA 0.003 4.540 4.527 0.016 0.000 0.294 82 F C 1.295 177.072 175.800 -0.038 0.000 1.107 82 F CA 0.067 58.045 58.000 -0.036 0.000 1.234 82 F CB -0.151 38.841 39.000 -0.014 0.000 1.002 82 F HN 0.007 nan 8.300 nan 0.000 0.472 83 I N 0.399 120.873 120.570 -0.159 0.000 2.892 83 I HA -0.025 4.154 4.170 0.016 0.000 0.287 83 I C 1.508 177.465 176.117 -0.265 0.000 1.205 83 I CA -0.152 60.990 61.300 -0.264 0.000 1.409 83 I CB 0.649 38.620 38.000 -0.049 0.000 1.367 83 I HN 0.237 nan 8.210 nan 0.000 0.597 84 K N 3.950 124.195 120.400 -0.259 0.000 2.057 84 K HA 0.111 4.441 4.320 0.016 0.000 0.206 84 K C -1.445 175.068 176.600 -0.145 0.000 1.050 84 K CA 0.254 56.421 56.287 -0.200 0.000 0.935 84 K CB -1.038 31.356 32.500 -0.177 0.000 0.715 84 K HN 0.584 nan 8.250 nan 0.000 0.439 85 P HA -0.048 nan 4.420 nan 0.000 0.266 85 P C -1.199 176.025 177.300 -0.127 0.000 1.195 85 P CA 0.285 63.312 63.100 -0.121 0.000 0.768 85 P CB 0.390 32.021 31.700 -0.115 0.000 0.838 86 D N 1.699 122.021 120.400 -0.130 0.000 2.401 86 D HA 0.039 4.689 4.640 0.016 0.000 0.254 86 D C -0.104 176.093 176.300 -0.171 0.000 1.192 86 D CA 0.274 54.192 54.000 -0.135 0.000 0.885 86 D CB 0.535 41.263 40.800 -0.121 0.000 1.147 86 D HN -0.005 nan 8.370 nan 0.000 0.478 87 V N 2.951 122.773 119.914 -0.154 0.000 2.353 87 V HA 0.031 4.161 4.120 0.016 0.000 0.264 87 V C 0.778 176.777 176.094 -0.158 0.000 1.049 87 V CA -0.343 61.858 62.300 -0.165 0.000 0.896 87 V CB 1.031 32.778 31.823 -0.127 0.000 1.025 87 V HN 0.428 nan 8.190 nan 0.000 0.475 88 S N 4.707 120.287 115.700 -0.199 0.000 2.505 88 S HA 0.392 4.872 4.470 0.016 0.000 0.276 88 S C 0.388 174.970 174.600 -0.030 0.000 1.274 88 S CA -0.467 57.688 58.200 -0.075 0.000 1.053 88 S CB 0.396 63.586 63.200 -0.017 0.000 0.919 88 S HN 0.940 nan 8.310 nan 0.000 0.490 89 T N 3.401 117.946 114.554 -0.015 0.000 2.794 89 T HA 0.679 5.038 4.350 0.016 0.000 0.280 89 T C -0.364 174.344 174.700 0.014 0.000 0.987 89 T CA -0.744 61.332 62.100 -0.040 0.000 0.993 89 T CB 0.549 69.377 68.868 -0.067 0.000 0.939 89 T HN 0.484 nan 8.240 nan 0.000 0.449 90 I N 2.545 123.059 120.570 -0.093 0.000 2.410 90 I HA 0.342 4.522 4.170 0.016 0.000 0.286 90 I C 0.305 176.423 176.117 0.001 0.000 1.009 90 I CA -0.893 60.367 61.300 -0.068 0.000 1.111 90 I CB 1.550 39.323 38.000 -0.380 0.000 1.262 90 I HN 0.793 nan 8.210 nan 0.000 0.443 91 C N 8.857 128.203 119.300 0.078 0.000 2.527 91 C HA 0.727 5.197 4.460 0.016 0.000 0.396 91 C C 0.217 175.299 174.990 0.154 0.000 1.289 91 C CA -0.436 58.648 59.018 0.110 0.000 2.047 91 C CB -0.423 27.372 27.740 0.091 0.000 2.568 91 C HN 0.858 nan 8.230 nan 0.000 0.573 92 M N 6.093 125.804 119.600 0.185 0.000 2.378 92 M HA 0.630 5.120 4.480 0.016 0.000 0.289 92 M C 0.413 176.801 176.300 0.145 0.000 1.136 92 M CA 0.365 55.773 55.300 0.181 0.000 0.917 92 M CB 1.688 34.439 32.600 0.251 0.000 1.669 92 M HN 1.129 nan 8.290 nan 0.000 0.461 93 G N 2.603 111.471 108.800 0.114 0.000 5.306 93 G HA2 -0.289 3.680 3.960 0.016 0.000 0.318 93 G HA3 -0.289 3.680 3.960 0.016 0.000 0.318 93 G C -0.263 174.698 174.900 0.103 0.000 1.413 93 G CA 0.917 46.075 45.100 0.097 0.000 0.981 93 G HN 1.328 nan 8.290 nan 0.000 0.788 94 Q N -1.185 118.682 119.800 0.112 0.000 2.630 94 Q HA 0.727 5.076 4.340 0.016 0.000 0.295 94 Q C -1.041 175.023 176.000 0.107 0.000 0.944 94 Q CA -0.407 55.467 55.803 0.119 0.000 0.766 94 Q CB 1.806 30.624 28.738 0.134 0.000 1.471 94 Q HN 2.035 nan 8.270 nan 0.000 0.416 95 A N 0.618 123.493 122.820 0.093 0.000 2.768 95 A HA 0.747 5.077 4.320 0.016 0.000 0.299 95 A C -1.008 176.606 177.584 0.050 0.000 1.171 95 A CA -0.024 52.058 52.037 0.075 0.000 0.759 95 A CB 0.724 19.765 19.000 0.068 0.000 1.267 95 A HN 0.874 nan 8.150 nan 0.000 0.421 96 A N 1.828 124.680 122.820 0.053 0.000 2.306 96 A HA 0.783 5.112 4.320 0.016 0.000 0.314 96 A C 1.310 178.923 177.584 0.049 0.000 1.164 96 A CA 0.442 52.496 52.037 0.028 0.000 0.822 96 A CB 0.078 19.106 19.000 0.047 0.000 1.130 96 A HN 2.462 nan 8.150 nan 0.000 0.496 97 S N 2.068 117.792 115.700 0.041 0.000 4.154 97 S HA -0.446 4.034 4.470 0.016 0.000 0.538 97 S C 1.558 176.178 174.600 0.032 0.000 1.296 97 S CA 2.573 60.773 58.200 0.000 0.000 3.684 97 S CB -1.445 61.693 63.200 -0.104 0.000 1.955 97 S HN 1.840 nan 8.310 nan 0.000 0.461 98 M N 3.609 123.216 119.600 0.012 0.000 2.202 98 M HA 0.127 4.616 4.480 0.016 0.000 0.262 98 M C 2.136 178.522 176.300 0.144 0.000 1.063 98 M CA 2.357 57.700 55.300 0.070 0.000 1.097 98 M CB -1.657 30.959 32.600 0.026 0.000 1.382 98 M HN 0.714 nan 8.290 nan 0.000 0.413 99 G N -0.759 108.101 108.800 0.100 0.000 2.421 99 G HA2 -0.110 3.859 3.960 0.016 0.000 0.216 99 G HA3 -0.110 3.859 3.960 0.016 0.000 0.216 99 G C 1.573 176.530 174.900 0.096 0.000 1.171 99 G CA 1.071 46.230 45.100 0.097 0.000 0.775 99 G HN 0.679 nan 8.290 nan 0.000 0.543 100 A N 0.192 123.066 122.820 0.090 0.000 1.933 100 A HA 0.057 4.386 4.320 0.016 0.000 0.218 100 A C 2.155 179.810 177.584 0.119 0.000 1.175 100 A CA 1.556 53.640 52.037 0.078 0.000 0.628 100 A CB -0.537 18.493 19.000 0.050 0.000 0.814 100 A HN 0.353 nan 8.150 nan 0.000 0.444 101 F N 0.592 120.538 119.950 -0.008 0.000 2.095 101 F HA -0.154 4.382 4.527 0.016 0.000 0.298 101 F C 1.933 177.732 175.800 -0.002 0.000 1.104 101 F CA 1.753 59.749 58.000 -0.006 0.000 1.232 101 F CB -0.400 38.591 39.000 -0.015 0.000 0.987 101 F HN 0.146 nan 8.300 nan 0.000 0.475 102 L N -0.724 120.520 121.223 0.035 0.000 2.093 102 L HA -0.179 4.171 4.340 0.016 0.000 0.208 102 L C 2.384 179.181 176.870 -0.123 0.000 1.085 102 L CA 0.661 55.465 54.840 -0.061 0.000 0.755 102 L CB -0.795 41.297 42.059 0.055 0.000 0.904 102 L HN 0.251 nan 8.230 nan 0.000 0.435 103 L N -0.437 120.749 121.223 -0.062 0.000 2.012 103 L HA -0.230 4.120 4.340 0.016 0.000 0.210 103 L C 2.493 179.288 176.870 -0.126 0.000 1.073 103 L CA 2.300 57.102 54.840 -0.063 0.000 0.748 103 L CB -0.867 41.187 42.059 -0.009 0.000 0.891 103 L HN 0.132 nan 8.230 nan 0.000 0.431 104 T N -1.220 113.243 114.554 -0.152 0.000 3.055 104 T HA 0.041 4.401 4.350 0.016 0.000 0.265 104 T C 1.604 176.037 174.700 -0.446 0.000 1.111 104 T CA 0.779 62.769 62.100 -0.183 0.000 1.118 104 T CB -0.273 68.551 68.868 -0.074 0.000 0.909 104 T HN 0.500 nan 8.240 nan 0.000 0.501 105 A N 0.481 122.916 122.820 -0.641 0.000 2.239 105 A HA 0.460 4.790 4.320 0.016 0.000 0.209 105 A C 1.405 178.698 177.584 -0.485 0.000 1.171 105 A CA 0.450 51.910 52.037 -0.961 0.000 0.768 105 A CB -0.838 17.744 19.000 -0.697 0.000 0.790 105 A HN 0.562 nan 8.150 nan 0.000 0.478 106 G N -1.054 107.573 108.800 -0.289 0.000 2.631 106 G HA2 0.437 4.407 3.960 0.016 0.000 0.271 106 G HA3 0.437 4.407 3.960 0.016 0.000 0.271 106 G C 0.382 175.209 174.900 -0.121 0.000 1.302 106 G CA 0.019 45.011 45.100 -0.180 0.000 1.002 106 G HN 0.826 nan 8.290 nan 0.000 0.519 107 A N -0.006 122.746 122.820 -0.113 0.000 2.451 107 A HA 0.462 4.791 4.320 0.016 0.000 0.266 107 A C 0.701 178.230 177.584 -0.092 0.000 1.119 107 A CA -0.210 51.773 52.037 -0.091 0.000 0.786 107 A CB 0.196 19.138 19.000 -0.097 0.000 1.061 107 A HN 0.643 nan 8.150 nan 0.000 0.503 108 K N 2.533 122.894 120.400 -0.064 0.000 2.472 108 K HA 0.355 4.685 4.320 0.016 0.000 0.280 108 K C 1.225 177.769 176.600 -0.093 0.000 1.028 108 K CA 1.474 57.718 56.287 -0.072 0.000 1.045 108 K CB -0.164 32.307 32.500 -0.048 0.000 0.902 108 K HN 1.697 nan 8.250 nan 0.000 0.478 109 G N 4.406 113.125 108.800 -0.135 0.000 2.308 109 G HA2 -0.232 3.738 3.960 0.016 0.000 0.221 109 G HA3 -0.232 3.738 3.960 0.016 0.000 0.221 109 G C 0.308 175.068 174.900 -0.233 0.000 1.032 109 G CA 0.261 45.279 45.100 -0.137 0.000 0.623 109 G HN 0.573 nan 8.290 nan 0.000 0.506 110 K N 0.759 121.015 120.400 -0.239 0.000 2.514 110 K HA 0.272 4.602 4.320 0.016 0.000 0.207 110 K C 0.490 176.841 176.600 -0.415 0.000 1.035 110 K CA -0.278 55.889 56.287 -0.201 0.000 1.113 110 K CB 0.989 33.489 32.500 -0.001 0.000 0.846 110 K HN 0.372 nan 8.250 nan 0.000 0.491 111 R N 0.600 120.706 120.500 -0.657 0.000 2.294 111 R HA 0.462 4.811 4.340 0.016 0.000 0.319 111 R C -0.811 175.075 176.300 -0.689 0.000 0.984 111 R CA -0.381 55.445 56.100 -0.457 0.000 0.861 111 R CB 0.715 30.861 30.300 -0.257 0.000 1.104 111 R HN -0.134 nan 8.270 nan 0.000 0.451 112 F N 0.588 120.520 119.950 -0.031 0.000 2.588 112 F HA 0.461 4.996 4.527 0.014 0.000 0.314 112 F C -0.156 175.636 175.800 -0.013 0.000 1.069 112 F CA -0.835 57.153 58.000 -0.021 0.000 0.931 112 F CB 1.704 40.684 39.000 -0.033 0.000 1.260 112 F HN 0.352 nan 8.300 nan 0.000 0.465 113 C N 2.959 122.382 119.300 0.205 0.000 2.456 113 C HA 0.637 5.107 4.460 0.016 0.000 0.325 113 C C -0.468 174.594 174.990 0.121 0.000 1.217 113 C CA -0.767 58.331 59.018 0.132 0.000 1.687 113 C CB 1.103 28.899 27.740 0.094 0.000 2.270 113 C HN 0.450 nan 8.230 nan 0.000 0.499 114 L N 4.441 125.723 121.223 0.098 0.000 2.436 114 L HA 0.291 4.640 4.340 0.016 0.000 0.265 114 L C -1.170 175.728 176.870 0.047 0.000 1.168 114 L CA -1.765 53.112 54.840 0.062 0.000 0.815 114 L CB 0.247 42.350 42.059 0.074 0.000 1.109 114 L HN 0.429 nan 8.230 nan 0.000 0.462 115 P HA -0.111 nan 4.420 nan 0.000 0.215 115 P C 0.353 177.672 177.300 0.032 0.000 1.157 115 P CA 1.440 64.550 63.100 0.016 0.000 0.868 115 P CB 0.241 31.934 31.700 -0.012 0.000 0.788 116 N N -1.140 117.579 118.700 0.032 0.000 2.327 116 N HA 0.063 4.813 4.740 0.016 0.000 0.231 116 N C 0.069 175.608 175.510 0.049 0.000 1.130 116 N CA -0.209 52.863 53.050 0.036 0.000 0.845 116 N CB -0.120 38.385 38.487 0.029 0.000 1.073 116 N HN 0.191 nan 8.380 nan 0.000 0.496 117 S N 0.678 116.415 115.700 0.061 0.000 2.681 117 S HA 0.486 4.966 4.470 0.016 0.000 0.270 117 S C 0.114 174.764 174.600 0.084 0.000 1.209 117 S CA -0.858 57.388 58.200 0.078 0.000 0.988 117 S CB 1.370 64.624 63.200 0.090 0.000 1.006 117 S HN 0.384 nan 8.310 nan 0.000 0.558 118 R N -0.751 119.813 120.500 0.107 0.000 2.668 118 R HA 0.740 5.090 4.340 0.016 0.000 0.272 118 R C -2.206 174.176 176.300 0.137 0.000 1.019 118 R CA -0.963 55.220 56.100 0.139 0.000 0.894 118 R CB 1.321 31.736 30.300 0.192 0.000 1.228 118 R HN 0.479 nan 8.270 nan 0.000 0.460 119 V N 3.444 123.421 119.914 0.104 0.000 2.628 119 V HA 0.567 4.697 4.120 0.016 0.000 0.306 119 V C -0.379 175.655 176.094 -0.100 0.000 1.045 119 V CA -0.857 61.454 62.300 0.018 0.000 0.905 119 V CB 1.844 33.662 31.823 -0.007 0.000 0.997 119 V HN 0.869 nan 8.190 nan 0.000 0.436 120 M N 6.306 125.774 119.600 -0.219 0.000 2.457 120 M HA 0.646 5.136 4.480 0.016 0.000 0.300 120 M C -1.073 175.100 176.300 -0.212 0.000 1.141 120 M CA -0.602 54.424 55.300 -0.458 0.000 0.901 120 M CB 1.904 33.954 32.600 -0.916 0.000 1.687 120 M HN 0.695 nan 8.290 nan 0.000 0.449 121 I N 1.035 121.496 120.570 -0.183 0.000 2.953 121 I HA 0.351 4.530 4.170 0.016 0.000 0.325 121 I C -0.264 175.845 176.117 -0.013 0.000 1.421 121 I CA -0.764 60.495 61.300 -0.069 0.000 0.845 121 I CB -0.355 37.605 38.000 -0.067 0.000 2.186 121 I HN 0.839 nan 8.210 nan 0.000 0.604 122 H N 0.629 119.610 119.070 -0.149 0.000 2.294 122 H HA 0.465 5.030 4.556 0.016 0.000 0.318 122 H C -0.479 174.799 175.328 -0.083 0.000 1.644 122 H CA -0.803 55.182 56.048 -0.105 0.000 1.466 122 H CB 0.506 30.206 29.762 -0.103 0.000 1.735 122 H HN 0.420 nan 8.280 nan 0.000 0.676 123 Q N 2.190 121.723 119.800 -0.446 0.000 2.361 123 Q HA 0.225 4.575 4.340 0.016 0.000 0.250 123 Q C -1.915 173.824 176.000 -0.436 0.000 1.023 123 Q CA -1.974 53.618 55.803 -0.351 0.000 0.915 123 Q CB 0.816 29.443 28.738 -0.184 0.000 1.238 123 Q HN 0.564 nan 8.270 nan 0.000 0.451 136 E N 1.692 121.806 120.200 -0.142 0.000 2.304 136 E HA 0.539 4.899 4.350 0.016 0.000 0.277 136 E C -1.159 175.283 176.600 -0.262 0.000 0.898 136 E CA -0.464 55.774 56.400 -0.269 0.000 0.764 136 E CB 2.495 31.924 29.700 -0.452 0.000 1.216 136 E HN 0.210 nan 8.360 nan 0.000 0.419 137 I N 4.704 125.132 120.570 -0.237 0.000 2.212 137 I HA 0.107 4.286 4.170 0.016 0.000 0.285 137 I C -0.119 175.961 176.117 -0.062 0.000 1.116 137 I CA -0.156 61.074 61.300 -0.117 0.000 1.644 137 I CB -0.262 37.703 38.000 -0.059 0.000 1.485 137 I HN 0.352 nan 8.210 nan 0.000 0.728 138 H N 2.269 121.329 119.070 -0.016 0.000 2.557 138 H HA 0.174 4.739 4.556 0.016 0.000 0.236 138 H C 1.144 176.460 175.328 -0.020 0.000 1.676 138 H CA -0.660 55.378 56.048 -0.017 0.000 1.197 138 H CB 0.195 29.946 29.762 -0.018 0.000 1.604 138 H HN 0.582 nan 8.280 nan 0.000 0.509 139 C N -0.229 119.124 119.300 0.088 0.000 2.453 139 C HA -0.114 4.356 4.460 0.016 0.000 0.277 139 C C 2.732 177.738 174.990 0.026 0.000 1.262 139 C CA 0.674 59.715 59.018 0.039 0.000 1.718 139 C CB -0.213 27.539 27.740 0.020 0.000 2.031 139 C HN 0.683 nan 8.230 nan 0.000 0.480 140 R N 1.156 121.671 120.500 0.024 0.000 2.080 140 R HA -0.170 4.180 4.340 0.016 0.000 0.236 140 R C 2.232 178.529 176.300 -0.006 0.000 1.137 140 R CA 2.054 58.157 56.100 0.005 0.000 0.943 140 R CB -0.494 29.807 30.300 0.001 0.000 0.846 140 R HN 0.765 nan 8.270 nan 0.000 0.431 141 E N 0.334 120.528 120.200 -0.010 0.000 2.274 141 E HA -0.155 4.205 4.350 0.016 0.000 0.194 141 E C 1.703 178.290 176.600 -0.021 0.000 0.996 141 E CA 0.830 57.212 56.400 -0.030 0.000 0.840 141 E CB -0.130 29.529 29.700 -0.068 0.000 0.772 141 E HN 0.181 nan 8.360 nan 0.000 0.491 142 I N 1.910 122.481 120.570 0.002 0.000 2.142 142 I HA -0.259 3.921 4.170 0.016 0.000 0.240 142 I C 2.476 178.577 176.117 -0.027 0.000 1.078 142 I CA 1.250 62.545 61.300 -0.008 0.000 1.343 142 I CB -0.375 37.628 38.000 0.005 0.000 1.046 142 I HN 0.144 nan 8.210 nan 0.000 0.405 143 L N -0.313 120.898 121.223 -0.020 0.000 2.131 143 L HA -0.246 4.104 4.340 0.016 0.000 0.210 143 L C 2.482 179.333 176.870 -0.031 0.000 1.092 143 L CA 1.341 56.166 54.840 -0.025 0.000 0.759 143 L CB -0.622 41.428 42.059 -0.016 0.000 0.903 143 L HN 0.219 nan 8.230 nan 0.000 0.435 144 K N -0.450 119.932 120.400 -0.030 0.000 2.057 144 K HA -0.121 4.209 4.320 0.016 0.000 0.206 144 K C 2.077 178.650 176.600 -0.044 0.000 1.050 144 K CA 1.169 57.437 56.287 -0.033 0.000 0.935 144 K CB -0.201 32.281 32.500 -0.031 0.000 0.715 144 K HN 0.115 nan 8.250 nan 0.000 0.439 145 V N 1.978 121.860 119.914 -0.053 0.000 2.295 145 V HA -0.278 3.852 4.120 0.016 0.000 0.246 145 V C 2.403 178.440 176.094 -0.096 0.000 1.049 145 V CA 1.832 64.087 62.300 -0.075 0.000 1.024 145 V CB -0.427 31.349 31.823 -0.078 0.000 0.648 145 V HN 0.359 nan 8.190 nan 0.000 0.447 146 K N 0.338 120.686 120.400 -0.087 0.000 2.074 146 K HA -0.195 4.135 4.320 0.016 0.000 0.209 146 K C 2.088 178.640 176.600 -0.080 0.000 1.048 146 K CA 1.952 58.182 56.287 -0.096 0.000 0.926 146 K CB -0.666 31.791 32.500 -0.073 0.000 0.713 146 K HN 0.485 nan 8.250 nan 0.000 0.444 147 G N 0.643 109.410 108.800 -0.055 0.000 2.404 147 G HA2 -0.266 3.704 3.960 0.016 0.000 0.215 147 G HA3 -0.266 3.704 3.960 0.016 0.000 0.215 147 G C 1.604 176.483 174.900 -0.035 0.000 1.174 147 G CA 0.748 45.826 45.100 -0.037 0.000 0.780 147 G HN 0.251 nan 8.290 nan 0.000 0.537 148 R N -0.072 120.402 120.500 -0.044 0.000 2.115 148 R HA 0.115 4.465 4.340 0.016 0.000 0.230 148 R C 2.527 178.802 176.300 -0.043 0.000 1.111 148 R CA 0.974 57.054 56.100 -0.033 0.000 0.976 148 R CB -0.421 29.857 30.300 -0.038 0.000 0.870 148 R HN 0.257 nan 8.270 nan 0.000 0.445 149 M N 0.439 119.971 119.600 -0.113 0.000 2.086 149 M HA -0.118 4.371 4.480 0.016 0.000 0.261 149 M C 1.482 177.740 176.300 -0.069 0.000 1.067 149 M CA 1.553 56.724 55.300 -0.214 0.000 1.116 149 M CB -0.990 31.393 32.600 -0.362 0.000 1.348 149 M HN 0.145 nan 8.290 nan 0.000 0.407 150 N N 0.592 119.266 118.700 -0.043 0.000 2.166 150 N HA -0.142 4.608 4.740 0.016 0.000 0.186 150 N C 1.617 177.165 175.510 0.063 0.000 1.019 150 N CA 1.162 54.224 53.050 0.021 0.000 0.856 150 N CB -0.330 38.159 38.487 0.003 0.000 0.993 150 N HN 0.486 nan 8.380 nan 0.000 0.426 151 E N 0.749 120.976 120.200 0.046 0.000 2.038 151 E HA -0.105 4.254 4.350 0.016 0.000 0.195 151 E C 2.073 178.735 176.600 0.103 0.000 1.000 151 E CA 0.758 57.191 56.400 0.055 0.000 0.803 151 E CB -0.149 29.570 29.700 0.032 0.000 0.750 151 E HN 0.272 nan 8.360 nan 0.000 0.448 152 L N 0.316 121.635 121.223 0.161 0.000 2.046 152 L HA -0.190 4.160 4.340 0.016 0.000 0.208 152 L C 2.634 179.729 176.870 0.375 0.000 1.077 152 L CA 0.637 55.645 54.840 0.280 0.000 0.747 152 L CB -0.312 41.978 42.059 0.385 0.000 0.896 152 L HN 0.284 nan 8.230 nan 0.000 0.432 153 M N -0.527 119.313 119.600 0.400 0.000 2.106 153 M HA -0.230 4.260 4.480 0.016 0.000 0.259 153 M C 2.469 178.901 176.300 0.220 0.000 1.068 153 M CA 2.125 57.634 55.300 0.348 0.000 1.100 153 M CB -0.931 31.838 32.600 0.283 0.000 1.351 153 M HN 0.341 nan 8.290 nan 0.000 0.404 154 A N 0.038 122.945 122.820 0.146 0.000 1.872 154 A HA -0.101 4.229 4.320 0.016 0.000 0.214 154 A C 2.065 179.677 177.584 0.046 0.000 1.187 154 A CA 0.884 52.966 52.037 0.074 0.000 0.614 154 A CB -0.734 18.293 19.000 0.045 0.000 0.826 154 A HN 0.383 nan 8.150 nan 0.000 0.442 155 L N -0.642 120.602 121.223 0.036 0.000 2.081 155 L HA -0.246 4.104 4.340 0.016 0.000 0.212 155 L C 2.365 179.183 176.870 -0.088 0.000 1.080 155 L CA 2.415 57.229 54.840 -0.044 0.000 0.754 155 L CB -1.545 40.465 42.059 -0.082 0.000 0.893 155 L HN 0.573 nan 8.230 nan 0.000 0.433 156 H N -0.966 118.118 119.070 0.024 0.000 2.317 156 H HA -0.091 4.474 4.556 0.015 0.000 0.304 156 H C 2.241 177.561 175.328 -0.012 0.000 1.067 156 H CA 1.969 58.014 56.048 -0.005 0.000 1.352 156 H CB 0.083 29.834 29.762 -0.018 0.000 1.398 156 H HN 0.380 nan 8.280 nan 0.000 0.510 157 T N -2.875 111.764 114.554 0.142 0.000 2.995 157 T HA 0.037 4.396 4.350 0.016 0.000 0.269 157 T C 1.896 176.586 174.700 -0.017 0.000 1.091 157 T CA 0.864 63.002 62.100 0.063 0.000 1.128 157 T CB -0.325 68.588 68.868 0.076 0.000 0.891 157 T HN 0.596 nan 8.240 nan 0.000 0.492 158 G N 0.854 109.643 108.800 -0.019 0.000 2.143 158 G HA2 -0.228 3.741 3.960 0.016 0.000 0.249 158 G HA3 -0.228 3.741 3.960 0.016 0.000 0.249 158 G C 0.020 174.873 174.900 -0.078 0.000 0.981 158 G CA 0.099 45.170 45.100 -0.048 0.000 0.665 158 G HN 0.645 nan 8.290 nan 0.000 0.528 159 Q N 0.658 120.396 119.800 -0.104 0.000 2.396 159 Q HA 0.506 4.856 4.340 0.016 0.000 0.221 159 Q C 1.183 177.145 176.000 -0.064 0.000 1.025 159 Q CA 0.458 56.181 55.803 -0.134 0.000 0.946 159 Q CB 0.925 29.538 28.738 -0.207 0.000 1.224 159 Q HN 0.824 nan 8.270 nan 0.000 0.539 160 S N 0.182 115.849 115.700 -0.055 0.000 2.593 160 S HA 0.082 4.561 4.470 0.016 0.000 0.269 160 S C 1.169 175.765 174.600 -0.007 0.000 1.334 160 S CA -0.772 57.412 58.200 -0.026 0.000 1.015 160 S CB 0.540 63.727 63.200 -0.021 0.000 0.912 160 S HN 0.646 nan 8.310 nan 0.000 0.541 161 L N 0.796 122.021 121.223 0.002 0.000 2.012 161 L HA -0.104 4.246 4.340 0.016 0.000 0.210 161 L C 2.305 179.185 176.870 0.017 0.000 1.073 161 L CA 2.267 57.115 54.840 0.014 0.000 0.748 161 L CB -1.561 40.505 42.059 0.010 0.000 0.891 161 L HN 0.860 nan 8.230 nan 0.000 0.431 162 E N 0.012 120.218 120.200 0.011 0.000 2.086 162 E HA -0.338 4.022 4.350 0.016 0.000 0.205 162 E C 2.073 178.688 176.600 0.025 0.000 1.027 162 E CA 2.095 58.504 56.400 0.014 0.000 0.830 162 E CB -0.301 29.404 29.700 0.009 0.000 0.751 162 E HN 0.478 nan 8.360 nan 0.000 0.456 163 Q N 0.123 119.936 119.800 0.022 0.000 2.096 163 Q HA -0.102 4.248 4.340 0.016 0.000 0.204 163 Q C 1.980 178.029 176.000 0.082 0.000 0.982 163 Q CA 1.517 57.344 55.803 0.040 0.000 0.850 163 Q CB -0.237 28.503 28.738 0.003 0.000 0.901 163 Q HN 0.409 nan 8.270 nan 0.000 0.422 164 I N 0.234 120.850 120.570 0.076 0.000 2.439 164 I HA -0.204 3.976 4.170 0.016 0.000 0.251 164 I C 1.971 178.133 176.117 0.075 0.000 1.139 164 I CA 1.019 62.385 61.300 0.110 0.000 1.438 164 I CB -0.233 37.828 38.000 0.101 0.000 1.085 164 I HN 0.287 nan 8.210 nan 0.000 0.427 165 E N 1.039 121.267 120.200 0.047 0.000 2.110 165 E HA -0.257 4.103 4.350 0.016 0.000 0.193 165 E C 2.214 178.833 176.600 0.032 0.000 0.988 165 E CA 1.337 57.755 56.400 0.029 0.000 0.804 165 E CB -0.169 29.543 29.700 0.019 0.000 0.745 165 E HN 0.618 nan 8.360 nan 0.000 0.458 166 R N 0.908 121.433 120.500 0.042 0.000 2.100 166 R HA -0.033 4.317 4.340 0.016 0.000 0.220 166 R C 1.418 177.747 176.300 0.049 0.000 1.091 166 R CA 1.268 57.392 56.100 0.041 0.000 0.986 166 R CB -0.163 30.162 30.300 0.042 0.000 0.888 166 R HN -0.044 nan 8.270 nan 0.000 0.444 167 D N 1.031 121.475 120.400 0.073 0.000 2.269 167 D HA -0.085 4.565 4.640 0.016 0.000 0.208 167 D C 1.736 178.055 176.300 0.032 0.000 0.963 167 D CA 1.879 55.919 54.000 0.068 0.000 0.864 167 D CB 0.142 41.024 40.800 0.137 0.000 0.936 167 D HN 0.533 nan 8.370 nan 0.000 0.505 168 T N -1.953 112.623 114.554 0.037 0.000 3.010 168 T HA 0.008 4.368 4.350 0.016 0.000 0.252 168 T C 1.789 176.499 174.700 0.017 0.000 1.047 168 T CA 0.348 62.458 62.100 0.016 0.000 1.140 168 T CB 0.057 68.927 68.868 0.002 0.000 0.885 168 T HN 0.051 nan 8.240 nan 0.000 0.464 169 E N 1.149 121.359 120.200 0.017 0.000 2.150 169 E HA -0.036 4.324 4.350 0.016 0.000 0.193 169 E C 1.259 177.875 176.600 0.026 0.000 0.985 169 E CA 0.214 56.624 56.400 0.017 0.000 0.814 169 E CB 0.207 29.914 29.700 0.013 0.000 0.752 169 E HN 0.415 nan 8.360 nan 0.000 0.466 170 R N 0.821 121.337 120.500 0.027 0.000 2.500 170 R HA 0.080 4.429 4.340 0.016 0.000 0.275 170 R C -0.921 175.391 176.300 0.020 0.000 1.051 170 R CA -0.609 55.506 56.100 0.025 0.000 1.088 170 R CB 0.817 31.133 30.300 0.025 0.000 1.063 170 R HN -0.105 nan 8.270 nan 0.000 0.511 171 D N 2.163 122.570 120.400 0.012 0.000 2.256 171 D HA 0.214 4.864 4.640 0.016 0.000 0.250 171 D C -0.131 176.144 176.300 -0.042 0.000 1.093 171 D CA -0.061 53.925 54.000 -0.023 0.000 0.882 171 D CB 0.936 41.712 40.800 -0.040 0.000 1.185 171 D HN 0.195 nan 8.370 nan 0.000 0.437 172 R N 1.184 121.610 120.500 -0.123 0.000 2.700 172 R HA 0.633 4.983 4.340 0.016 0.000 0.253 172 R C -0.668 175.511 176.300 -0.202 0.000 1.091 172 R CA -0.720 55.300 56.100 -0.134 0.000 1.104 172 R CB 0.525 30.704 30.300 -0.202 0.000 1.202 172 R HN 0.380 nan 8.270 nan 0.000 0.532 173 F N 0.757 120.668 119.950 -0.066 0.000 3.395 173 F HA 0.306 4.842 4.527 0.014 0.000 0.382 173 F C -0.944 174.823 175.800 -0.055 0.000 1.264 173 F CA -0.324 57.644 58.000 -0.053 0.000 1.277 173 F CB 0.769 39.745 39.000 -0.039 0.000 1.780 173 F HN 0.095 nan 8.300 nan 0.000 0.691 174 L N 3.177 124.453 121.223 0.090 0.000 2.307 174 L HA 0.624 4.973 4.340 0.016 0.000 0.282 174 L C 0.574 177.495 176.870 0.084 0.000 1.051 174 L CA -0.728 54.135 54.840 0.039 0.000 0.804 174 L CB 1.680 43.699 42.059 -0.066 0.000 1.197 174 L HN 0.570 nan 8.230 nan 0.000 0.431 175 S N 1.621 117.364 115.700 0.071 0.000 2.655 175 S HA 0.439 4.919 4.470 0.016 0.000 0.265 175 S C 1.228 175.864 174.600 0.060 0.000 1.240 175 S CA -0.140 58.099 58.200 0.066 0.000 0.986 175 S CB 1.538 64.769 63.200 0.052 0.000 0.985 175 S HN 0.705 nan 8.310 nan 0.000 0.562 176 A N 1.900 124.755 122.820 0.059 0.000 1.881 176 A HA -0.068 4.261 4.320 0.016 0.000 0.219 176 A C 0.074 177.693 177.584 0.058 0.000 1.215 176 A CA 2.019 54.091 52.037 0.059 0.000 0.648 176 A CB -2.342 16.690 19.000 0.055 0.000 0.832 176 A HN 0.818 nan 8.150 nan 0.000 0.455 177 P HA -0.148 nan 4.420 nan 0.000 0.217 177 P C 1.076 178.413 177.300 0.063 0.000 1.150 177 P CA 1.565 64.698 63.100 0.054 0.000 0.832 177 P CB -0.192 31.536 31.700 0.047 0.000 0.787 178 E N 0.379 120.618 120.200 0.064 0.000 2.031 178 E HA -0.147 4.213 4.350 0.016 0.000 0.193 178 E C 2.333 178.995 176.600 0.103 0.000 0.994 178 E CA 1.297 57.744 56.400 0.078 0.000 0.800 178 E CB -0.740 28.995 29.700 0.059 0.000 0.752 178 E HN 0.119 nan 8.360 nan 0.000 0.447 179 A N 0.987 123.852 122.820 0.076 0.000 1.971 179 A HA -0.233 4.097 4.320 0.016 0.000 0.222 179 A C 2.480 180.133 177.584 0.114 0.000 1.182 179 A CA 1.743 53.833 52.037 0.088 0.000 0.649 179 A CB -0.794 18.241 19.000 0.058 0.000 0.818 179 A HN 0.146 nan 8.150 nan 0.000 0.458 180 V N -0.460 119.505 119.914 0.085 0.000 2.346 180 V HA -0.181 3.948 4.120 0.016 0.000 0.244 180 V C 2.510 178.648 176.094 0.073 0.000 1.037 180 V CA 2.157 64.495 62.300 0.063 0.000 1.029 180 V CB -0.730 31.122 31.823 0.047 0.000 0.663 180 V HN 0.730 nan 8.190 nan 0.000 0.454 181 E N 0.123 120.376 120.200 0.088 0.000 2.118 181 E HA -0.288 4.072 4.350 0.016 0.000 0.195 181 E C 1.955 178.619 176.600 0.107 0.000 0.992 181 E CA 1.700 58.151 56.400 0.084 0.000 0.804 181 E CB -0.482 29.273 29.700 0.091 0.000 0.741 181 E HN 0.686 nan 8.360 nan 0.000 0.458 182 Y N -0.471 119.839 120.300 0.017 0.000 2.583 182 Y HA 0.138 4.695 4.550 0.012 0.000 0.293 182 Y C 1.395 177.303 175.900 0.014 0.000 1.157 182 Y CA 1.161 59.272 58.100 0.018 0.000 1.315 182 Y CB 0.225 38.699 38.460 0.023 0.000 1.021 182 Y HN 0.207 nan 8.280 nan 0.000 0.536 183 G N 0.026 108.870 108.800 0.073 0.000 2.148 183 G HA2 -0.332 3.638 3.960 0.016 0.000 0.254 183 G HA3 -0.332 3.638 3.960 0.016 0.000 0.254 183 G C 0.790 175.730 174.900 0.068 0.000 0.981 183 G CA 0.525 45.634 45.100 0.016 0.000 0.670 183 G HN 0.411 nan 8.290 nan 0.000 0.528 184 L N -0.416 120.904 121.223 0.163 0.000 2.131 184 L HA 0.603 4.953 4.340 0.016 0.000 0.206 184 L C 1.380 178.282 176.870 0.053 0.000 1.087 184 L CA 1.856 56.794 54.840 0.163 0.000 0.767 184 L CB 0.234 42.421 42.059 0.214 0.000 0.917 184 L HN 0.646 nan 8.230 nan 0.000 0.441 185 V N -1.783 118.146 119.914 0.025 0.000 3.078 185 V HA 0.322 4.452 4.120 0.016 0.000 0.311 185 V C 0.375 176.423 176.094 -0.077 0.000 1.138 185 V CA -0.712 61.560 62.300 -0.045 0.000 1.007 185 V CB 1.964 33.773 31.823 -0.023 0.000 1.045 185 V HN 0.152 nan 8.190 nan 0.000 0.432 186 D N 1.923 122.210 120.400 -0.188 0.000 2.091 186 D HA 0.064 4.713 4.640 0.016 0.000 0.199 186 D C 0.644 176.883 176.300 -0.103 0.000 0.980 186 D CA 1.761 55.649 54.000 -0.187 0.000 0.831 186 D CB 0.390 40.986 40.800 -0.340 0.000 0.987 186 D HN 0.807 nan 8.370 nan 0.000 0.460 187 S N -0.962 114.686 115.700 -0.087 0.000 2.661 187 S HA 0.496 4.976 4.470 0.016 0.000 0.268 187 S C -0.974 173.729 174.600 0.172 0.000 1.162 187 S CA -0.971 57.268 58.200 0.064 0.000 0.817 187 S CB 1.284 64.558 63.200 0.122 0.000 1.141 187 S HN 0.023 nan 8.310 nan 0.000 0.477 188 I N 1.464 122.130 120.570 0.160 0.000 2.321 188 I HA 0.312 4.492 4.170 0.016 0.000 0.291 188 I C -0.545 175.648 176.117 0.128 0.000 0.998 188 I CA -0.758 60.626 61.300 0.140 0.000 1.227 188 I CB 1.117 39.159 38.000 0.071 0.000 1.368 188 I HN 0.503 nan 8.210 nan 0.000 0.466 189 L N 6.159 127.443 121.223 0.101 0.000 2.485 189 L HA 0.019 4.368 4.340 0.016 0.000 0.279 189 L C 1.362 178.170 176.870 -0.105 0.000 1.124 189 L CA 0.367 55.171 54.840 -0.061 0.000 0.888 189 L CB 0.758 42.727 42.059 -0.149 0.000 1.217 189 L HN 0.764 nan 8.230 nan 0.000 0.464 190 T N 2.784 117.252 114.554 -0.144 0.000 3.031 190 T HA 0.110 4.470 4.350 0.016 0.000 0.236 190 T C 0.414 174.726 174.700 -0.647 0.000 1.005 190 T CA 0.503 62.401 62.100 -0.336 0.000 1.230 190 T CB 0.225 68.985 68.868 -0.181 0.000 0.913 190 T HN 0.511 nan 8.240 nan 0.000 0.419 191 H N 1.053 120.116 119.070 -0.012 0.000 2.856 191 H HA 0.404 4.969 4.556 0.014 0.000 0.355 191 H C -0.776 174.532 175.328 -0.033 0.000 1.079 191 H CA -0.899 55.138 56.048 -0.017 0.000 1.240 191 H CB 1.460 31.218 29.762 -0.008 0.000 1.701 191 H HN 0.117 nan 8.280 nan 0.000 0.527 192 R N 2.651 123.192 120.500 0.068 0.000 3.588 192 R HA -0.116 4.234 4.340 0.016 0.000 0.321 192 R C -0.345 175.946 176.300 -0.016 0.000 0.664 192 R CA 0.470 56.567 56.100 -0.006 0.000 1.038 192 R CB -0.983 29.314 30.300 -0.004 0.000 0.907 192 R HN 0.732 nan 8.270 nan 0.000 0.358 193 N N 0.000 118.672 118.700 -0.047 0.000 1.763 193 N HA 0.000 4.750 4.740 0.016 0.000 0.220 193 N CA 0.000 53.023 53.050 -0.045 0.000 0.885 193 N CB 0.000 38.475 38.487 -0.020 0.000 1.341 193 N HN 0.000 nan 8.380 nan 0.000 0.667