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 3ddi_1_B DATA FIRST_RESID 1 DATA SEQUENCE LQRTLVLIKP DAFERSLVAE IMGRIEKKNF KIVSMKFWSK APRNLIEQHY DATA SEQUENCE KEHSEQSYFN DLCDFMVSGP IISIVYEGTD AISKIRRLQG NTNPLASAPG DATA SEQUENCE TIRGDLANDI GENLIHASDS EDSAVDEISI WFP 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.908 176.870 0.064 0.000 1.165 1 L CA 0.000 54.879 54.840 0.066 0.000 0.813 1 L CB 0.000 42.093 42.059 0.056 0.000 0.961 2 Q N 1.858 121.705 119.800 0.079 0.000 2.458 2 Q HA 0.690 5.030 4.340 -0.001 0.000 0.282 2 Q C -1.235 174.804 176.000 0.066 0.000 1.106 2 Q CA -1.080 54.761 55.803 0.062 0.000 0.814 2 Q CB 3.442 32.212 28.738 0.053 0.000 1.425 2 Q HN 0.452 nan 8.270 nan 0.000 0.437 3 R N 0.153 120.683 120.500 0.050 0.000 2.670 3 R HA 0.608 4.947 4.340 -0.001 0.000 0.289 3 R C -0.881 175.447 176.300 0.046 0.000 0.965 3 R CA -0.536 55.592 56.100 0.048 0.000 0.899 3 R CB 2.240 32.559 30.300 0.031 0.000 1.173 3 R HN 0.447 nan 8.270 nan 0.000 0.456 4 T N 1.908 116.492 114.554 0.050 0.000 2.916 4 T HA 0.370 4.719 4.350 -0.001 0.000 0.292 4 T C -1.386 173.379 174.700 0.108 0.000 1.055 4 T CA -0.704 61.433 62.100 0.062 0.000 1.009 4 T CB 1.261 70.131 68.868 0.004 0.000 1.118 4 T HN 0.229 nan 8.240 nan 0.000 0.497 5 L N 5.079 126.396 121.223 0.156 0.000 2.272 5 L HA 0.700 5.040 4.340 -0.001 0.000 0.289 5 L C -1.159 175.847 176.870 0.228 0.000 1.032 5 L CA -0.450 54.518 54.840 0.214 0.000 0.810 5 L CB 1.035 43.281 42.059 0.312 0.000 1.205 5 L HN 0.469 nan 8.230 nan 0.000 0.422 6 V N 6.371 126.398 119.914 0.189 0.000 2.513 6 V HA 0.479 4.598 4.120 -0.001 0.000 0.299 6 V C 0.084 176.220 176.094 0.070 0.000 1.035 6 V CA -0.658 61.752 62.300 0.183 0.000 0.889 6 V CB 2.201 34.190 31.823 0.277 0.000 0.988 6 V HN 0.607 nan 8.190 nan 0.000 0.440 7 L N 5.227 126.478 121.223 0.047 0.000 2.322 7 L HA 0.568 4.907 4.340 -0.001 0.000 0.281 7 L C -0.723 176.152 176.870 0.008 0.000 1.014 7 L CA -0.733 54.028 54.840 -0.130 0.000 0.815 7 L CB 1.803 43.635 42.059 -0.377 0.000 1.247 7 L HN 0.375 nan 8.230 nan 0.000 0.421 8 I N 3.293 123.879 120.570 0.028 0.000 2.312 8 I HA 0.253 4.423 4.170 -0.001 0.000 0.291 8 I C 0.448 176.634 176.117 0.115 0.000 1.031 8 I CA -0.272 61.081 61.300 0.087 0.000 1.293 8 I CB 0.846 38.908 38.000 0.103 0.000 1.403 8 I HN 0.594 nan 8.210 nan 0.000 0.484 9 K N 7.544 128.010 120.400 0.110 0.000 2.098 9 K HA 0.293 4.613 4.320 -0.001 0.000 0.244 9 K C -1.517 175.158 176.600 0.125 0.000 1.014 9 K CA -1.316 55.011 56.287 0.067 0.000 0.917 9 K CB 0.546 33.142 32.500 0.159 0.000 1.072 9 K HN 0.191 nan 8.250 nan 0.000 0.477 10 P HA -0.172 nan 4.420 nan 0.000 0.220 10 P C 0.340 177.750 177.300 0.184 0.000 1.148 10 P CA 1.176 64.269 63.100 -0.011 0.000 0.803 10 P CB 0.092 31.591 31.700 -0.336 0.000 0.782 11 D N -0.130 120.444 120.400 0.290 0.000 2.219 11 D HA -0.128 4.511 4.640 -0.001 0.000 0.205 11 D C 1.742 178.158 176.300 0.194 0.000 0.970 11 D CA 1.334 55.517 54.000 0.307 0.000 0.851 11 D CB -1.040 39.973 40.800 0.354 0.000 0.943 11 D HN 0.100 nan 8.370 nan 0.000 0.488 12 A N 0.182 123.104 122.820 0.170 0.000 1.902 12 A HA -0.057 4.263 4.320 -0.001 0.000 0.217 12 A C 2.080 179.656 177.584 -0.012 0.000 1.181 12 A CA 0.900 52.964 52.037 0.046 0.000 0.623 12 A CB -1.042 17.944 19.000 -0.022 0.000 0.818 12 A HN 0.187 nan 8.150 nan 0.000 0.443 13 F N -0.142 119.846 119.950 0.064 0.000 2.113 13 F HA -0.112 4.415 4.527 -0.000 0.000 0.297 13 F C 2.398 178.234 175.800 0.060 0.000 1.103 13 F CA 1.710 59.750 58.000 0.067 0.000 1.248 13 F CB -0.435 38.611 39.000 0.077 0.000 0.999 13 F HN 0.324 nan 8.300 nan 0.000 0.475 14 E N 0.911 121.260 120.200 0.249 0.000 2.097 14 E HA -0.223 4.126 4.350 -0.001 0.000 0.196 14 E C 1.710 178.374 176.600 0.107 0.000 1.000 14 E CA 1.649 58.143 56.400 0.158 0.000 0.804 14 E CB -0.167 29.621 29.700 0.147 0.000 0.740 14 E HN 0.294 nan 8.360 nan 0.000 0.454 15 R N -0.542 120.010 120.500 0.088 0.000 2.359 15 R HA 0.268 4.608 4.340 -0.001 0.000 0.231 15 R C -0.141 176.174 176.300 0.025 0.000 0.913 15 R CA 0.608 56.739 56.100 0.051 0.000 1.075 15 R CB 0.336 30.663 30.300 0.045 0.000 1.087 15 R HN -0.031 nan 8.270 nan 0.000 0.515 16 S N 0.703 116.414 115.700 0.017 0.000 3.706 16 S HA -0.127 4.342 4.470 -0.001 0.000 0.363 16 S C 0.326 174.897 174.600 -0.048 0.000 0.999 16 S CA 0.445 58.635 58.200 -0.018 0.000 1.143 16 S CB -1.238 61.964 63.200 0.003 0.000 0.902 16 S HN 0.403 nan 8.310 nan 0.000 0.476 17 L N -0.591 120.587 121.223 -0.074 0.000 2.959 17 L HA 0.196 4.535 4.340 -0.001 0.000 0.259 17 L C 1.771 178.575 176.870 -0.109 0.000 1.185 17 L CA -0.105 54.696 54.840 -0.066 0.000 0.998 17 L CB 0.353 42.393 42.059 -0.031 0.000 1.337 17 L HN 0.314 nan 8.230 nan 0.000 0.555 18 V N 0.645 120.435 119.914 -0.206 0.000 2.261 18 V HA -0.312 3.807 4.120 -0.001 0.000 0.246 18 V C 2.706 178.725 176.094 -0.126 0.000 1.047 18 V CA 2.287 64.426 62.300 -0.269 0.000 1.015 18 V CB -0.618 30.890 31.823 -0.525 0.000 0.642 18 V HN 0.564 nan 8.190 nan 0.000 0.446 19 A N -0.081 122.682 122.820 -0.094 0.000 1.969 19 A HA -0.224 4.096 4.320 -0.001 0.000 0.218 19 A C 2.177 179.747 177.584 -0.024 0.000 1.169 19 A CA 1.861 53.873 52.037 -0.041 0.000 0.635 19 A CB -0.493 18.487 19.000 -0.033 0.000 0.810 19 A HN 0.599 nan 8.150 nan 0.000 0.445 20 E N 0.523 120.704 120.200 -0.031 0.000 2.085 20 E HA -0.172 4.177 4.350 -0.001 0.000 0.194 20 E C 1.631 178.223 176.600 -0.013 0.000 0.994 20 E CA 1.764 58.153 56.400 -0.019 0.000 0.801 20 E CB -0.394 29.293 29.700 -0.021 0.000 0.743 20 E HN 0.647 nan 8.360 nan 0.000 0.453 21 I N -0.239 120.321 120.570 -0.017 0.000 2.193 21 I HA -0.230 3.939 4.170 -0.001 0.000 0.240 21 I C 2.555 178.678 176.117 0.009 0.000 1.084 21 I CA 1.187 62.483 61.300 -0.006 0.000 1.365 21 I CB -0.279 37.719 38.000 -0.004 0.000 1.064 21 I HN 0.174 nan 8.210 nan 0.000 0.410 22 M N 0.386 120.005 119.600 0.032 0.000 2.149 22 M HA -0.138 4.341 4.480 -0.001 0.000 0.261 22 M C 2.330 178.662 176.300 0.055 0.000 1.064 22 M CA 1.956 57.307 55.300 0.086 0.000 1.102 22 M CB -0.860 31.807 32.600 0.111 0.000 1.369 22 M HN 0.395 nan 8.290 nan 0.000 0.408 23 G N 0.203 109.020 108.800 0.027 0.000 2.432 23 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.219 23 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.219 23 G C 1.645 176.550 174.900 0.007 0.000 1.135 23 G CA 0.528 45.639 45.100 0.019 0.000 0.767 23 G HN 0.398 nan 8.290 nan 0.000 0.550 24 R N -0.253 120.245 120.500 -0.003 0.000 2.092 24 R HA 0.125 4.464 4.340 -0.001 0.000 0.231 24 R C 2.477 178.770 176.300 -0.012 0.000 1.119 24 R CA 0.863 56.958 56.100 -0.008 0.000 0.970 24 R CB -0.263 30.030 30.300 -0.012 0.000 0.864 24 R HN 0.392 nan 8.270 nan 0.000 0.440 25 I N 0.241 120.783 120.570 -0.047 0.000 2.353 25 I HA -0.188 3.982 4.170 -0.001 0.000 0.248 25 I C 2.456 178.570 176.117 -0.006 0.000 1.119 25 I CA 1.054 62.294 61.300 -0.098 0.000 1.417 25 I CB -0.234 37.498 38.000 -0.448 0.000 1.078 25 I HN 0.228 nan 8.210 nan 0.000 0.421 26 E N 1.686 121.895 120.200 0.014 0.000 2.110 26 E HA -0.234 4.115 4.350 -0.001 0.000 0.193 26 E C 1.998 178.608 176.600 0.016 0.000 0.988 26 E CA 1.235 57.668 56.400 0.055 0.000 0.804 26 E CB 0.146 29.888 29.700 0.070 0.000 0.745 26 E HN 0.371 nan 8.360 nan 0.000 0.458 27 K N 0.051 120.452 120.400 0.003 0.000 2.365 27 K HA -0.100 4.219 4.320 -0.001 0.000 0.199 27 K C 1.813 178.388 176.600 -0.042 0.000 1.045 27 K CA 0.743 57.020 56.287 -0.016 0.000 0.962 27 K CB 0.114 32.608 32.500 -0.010 0.000 0.759 27 K HN -0.132 nan 8.250 nan 0.000 0.469 28 K N 0.841 121.216 120.400 -0.042 0.000 2.444 28 K HA -0.025 4.295 4.320 -0.001 0.000 0.193 28 K C -0.023 176.381 176.600 -0.327 0.000 1.024 28 K CA 0.401 56.621 56.287 -0.112 0.000 1.077 28 K CB 0.081 32.600 32.500 0.032 0.000 0.833 28 K HN -0.000 nan 8.250 nan 0.000 0.517 29 N N -1.291 117.278 118.700 -0.218 0.000 2.937 29 N HA -0.183 4.557 4.740 -0.001 0.000 0.248 29 N C -1.328 174.008 175.510 -0.289 0.000 1.069 29 N CA 0.486 53.398 53.050 -0.231 0.000 0.822 29 N CB -1.865 36.474 38.487 -0.246 0.000 1.122 29 N HN 0.179 nan 8.380 nan 0.000 0.554 30 F N 0.911 120.850 119.950 -0.019 0.000 2.384 30 F HA 0.431 4.958 4.527 -0.001 0.000 0.338 30 F C 1.143 177.021 175.800 0.130 0.000 1.103 30 F CA -0.250 57.763 58.000 0.020 0.000 1.157 30 F CB 0.831 39.778 39.000 -0.087 0.000 1.167 30 F HN -0.306 nan 8.300 nan 0.000 0.529 31 K N 3.869 124.493 120.400 0.373 0.000 2.182 31 K HA 0.447 4.767 4.320 -0.001 0.000 0.262 31 K C -0.509 176.245 176.600 0.256 0.000 0.957 31 K CA -0.563 55.879 56.287 0.259 0.000 0.842 31 K CB 1.977 34.560 32.500 0.138 0.000 1.099 31 K HN 0.546 nan 8.250 nan 0.000 0.438 32 I N 2.293 122.944 120.570 0.135 0.000 2.598 32 I HA -0.080 4.089 4.170 -0.001 0.000 0.284 32 I C 1.310 177.379 176.117 -0.079 0.000 1.140 32 I CA 0.015 61.255 61.300 -0.101 0.000 1.420 32 I CB 0.557 38.489 38.000 -0.114 0.000 1.387 32 I HN 0.279 nan 8.210 nan 0.000 0.553 33 V N 4.142 123.969 119.914 -0.146 0.000 3.307 33 V HA 0.129 4.249 4.120 -0.001 0.000 0.244 33 V C 0.521 176.497 176.094 -0.196 0.000 1.196 33 V CA 0.851 63.075 62.300 -0.125 0.000 1.132 33 V CB 0.712 32.475 31.823 -0.100 0.000 0.875 33 V HN 0.766 nan 8.190 nan 0.000 0.468 34 S N 0.014 115.520 115.700 -0.324 0.000 2.564 34 S HA 0.803 5.272 4.470 -0.001 0.000 0.274 34 S C -0.840 173.580 174.600 -0.301 0.000 1.124 34 S CA -0.373 57.566 58.200 -0.434 0.000 0.869 34 S CB 2.690 65.269 63.200 -1.035 0.000 1.105 34 S HN 0.273 nan 8.310 nan 0.000 0.472 35 M N 2.145 121.757 119.600 0.019 0.000 2.414 35 M HA 0.510 4.990 4.480 -0.001 0.000 0.287 35 M C -2.417 174.082 176.300 0.331 0.000 1.181 35 M CA -0.335 55.096 55.300 0.220 0.000 0.933 35 M CB 1.666 34.303 32.600 0.061 0.000 1.732 35 M HN 0.467 nan 8.290 nan 0.000 0.486 36 K N 3.717 124.298 120.400 0.301 0.000 2.535 36 K HA 0.402 4.721 4.320 -0.001 0.000 0.250 36 K C -2.175 174.424 176.600 -0.001 0.000 0.948 36 K CA -0.384 55.916 56.287 0.022 0.000 0.796 36 K CB 2.118 34.499 32.500 -0.199 0.000 1.216 36 K HN 0.722 nan 8.250 nan 0.000 0.432 37 F N 3.438 123.261 119.950 -0.212 0.000 2.408 37 F HA 0.459 4.986 4.527 -0.001 0.000 0.344 37 F C -1.220 174.408 175.800 -0.286 0.000 1.112 37 F CA -0.468 57.465 58.000 -0.111 0.000 1.096 37 F CB 0.650 39.627 39.000 -0.038 0.000 1.129 37 F HN 0.382 nan 8.300 nan 0.000 0.486 38 W N 5.424 126.180 121.300 -0.907 0.000 2.411 38 W HA 0.342 5.002 4.660 -0.001 0.000 0.317 38 W C 1.060 176.887 176.519 -1.152 0.000 1.030 38 W CA -0.604 56.288 57.345 -0.755 0.000 1.239 38 W CB 1.482 30.709 29.460 -0.388 0.000 1.304 38 W HN 0.641 nan 8.180 nan 0.000 0.437 39 S N 1.335 116.627 115.700 -0.679 0.000 2.399 39 S HA -0.113 4.357 4.470 -0.001 0.000 0.231 39 S C 0.582 175.014 174.600 -0.279 0.000 1.022 39 S CA 0.944 58.883 58.200 -0.436 0.000 0.983 39 S CB 0.110 63.270 63.200 -0.067 0.000 0.803 39 S HN 0.481 nan 8.310 nan 0.000 0.480 40 K N 0.447 120.752 120.400 -0.160 0.000 2.616 40 K HA 0.554 4.873 4.320 -0.001 0.000 0.255 40 K C -1.222 175.355 176.600 -0.039 0.000 0.995 40 K CA -0.350 55.866 56.287 -0.118 0.000 0.860 40 K CB 1.611 34.062 32.500 -0.083 0.000 1.264 40 K HN 0.253 nan 8.250 nan 0.000 0.451 41 A N 4.727 127.482 122.820 -0.110 0.000 2.462 41 A HA 0.361 4.680 4.320 -0.001 0.000 0.243 41 A C -2.310 175.194 177.584 -0.134 0.000 1.076 41 A CA -0.914 51.019 52.037 -0.172 0.000 0.773 41 A CB -0.346 18.471 19.000 -0.304 0.000 1.010 41 A HN 0.451 nan 8.150 nan 0.000 0.493 42 P HA 0.098 nan 4.420 nan 0.000 0.267 42 P C 0.804 178.015 177.300 -0.148 0.000 1.205 42 P CA -0.162 62.869 63.100 -0.114 0.000 0.765 42 P CB 0.503 32.137 31.700 -0.110 0.000 0.828 43 R N 4.384 124.824 120.500 -0.101 0.000 2.139 43 R HA -0.221 4.119 4.340 -0.001 0.000 0.243 43 R C 1.760 178.004 176.300 -0.094 0.000 1.145 43 R CA 1.912 57.957 56.100 -0.091 0.000 0.976 43 R CB -0.338 29.924 30.300 -0.063 0.000 0.866 43 R HN 0.551 nan 8.270 nan 0.000 0.449 44 N N 0.480 119.117 118.700 -0.105 0.000 2.188 44 N HA -0.180 4.560 4.740 -0.001 0.000 0.184 44 N C 1.627 177.032 175.510 -0.175 0.000 1.018 44 N CA 1.096 54.085 53.050 -0.102 0.000 0.858 44 N CB -0.369 38.064 38.487 -0.090 0.000 0.989 44 N HN 0.167 nan 8.380 nan 0.000 0.426 45 L N 1.069 122.105 121.223 -0.311 0.000 2.083 45 L HA -0.012 4.327 4.340 -0.001 0.000 0.209 45 L C 2.464 179.077 176.870 -0.427 0.000 1.083 45 L CA 0.855 55.356 54.840 -0.565 0.000 0.752 45 L CB -0.683 40.757 42.059 -1.032 0.000 0.899 45 L HN 0.145 nan 8.230 nan 0.000 0.433 46 I N -0.424 120.014 120.570 -0.219 0.000 2.142 46 I HA -0.245 3.924 4.170 -0.001 0.000 0.240 46 I C 2.423 178.602 176.117 0.103 0.000 1.078 46 I CA 1.267 62.559 61.300 -0.013 0.000 1.343 46 I CB -1.098 36.900 38.000 -0.004 0.000 1.046 46 I HN 0.400 nan 8.210 nan 0.000 0.405 47 E N 0.331 120.579 120.200 0.079 0.000 2.110 47 E HA -0.244 4.105 4.350 -0.001 0.000 0.193 47 E C 2.146 178.884 176.600 0.230 0.000 0.988 47 E CA 1.000 57.556 56.400 0.259 0.000 0.804 47 E CB -0.128 29.721 29.700 0.249 0.000 0.745 47 E HN 0.606 nan 8.360 nan 0.000 0.458 48 Q N -0.140 119.690 119.800 0.051 0.000 2.020 48 Q HA -0.217 4.123 4.340 -0.001 0.000 0.202 48 Q C 2.165 178.167 176.000 0.003 0.000 0.982 48 Q CA 1.609 57.405 55.803 -0.010 0.000 0.838 48 Q CB -0.318 28.342 28.738 -0.129 0.000 0.899 48 Q HN 0.387 nan 8.270 nan 0.000 0.423 49 H N -0.293 118.692 119.070 -0.141 0.000 2.319 49 H HA -0.183 4.373 4.556 -0.001 0.000 0.297 49 H C 0.475 175.739 175.328 -0.106 0.000 1.097 49 H CA 1.781 57.722 56.048 -0.179 0.000 1.285 49 H CB -0.072 29.546 29.762 -0.239 0.000 1.368 49 H HN 0.277 nan 8.280 nan 0.000 0.495 50 Y N 0.967 121.417 120.300 0.251 0.000 2.683 50 Y HA 0.088 4.638 4.550 -0.001 0.000 0.297 50 Y C 1.725 177.868 175.900 0.405 0.000 1.147 50 Y CA -0.400 57.930 58.100 0.384 0.000 1.274 50 Y CB 0.216 38.958 38.460 0.470 0.000 1.143 50 Y HN 0.352 nan 8.280 nan 0.000 0.527 51 K N 0.628 121.202 120.400 0.290 0.000 2.211 51 K HA -0.275 4.044 4.320 -0.001 0.000 0.204 51 K C 1.503 178.106 176.600 0.005 0.000 1.047 51 K CA 2.055 58.413 56.287 0.118 0.000 0.935 51 K CB -0.331 32.190 32.500 0.034 0.000 0.728 51 K HN 0.568 nan 8.250 nan 0.000 0.452 52 E N 0.998 121.208 120.200 0.017 0.000 2.265 52 E HA -0.205 4.144 4.350 -0.001 0.000 0.196 52 E C 1.030 177.472 176.600 -0.263 0.000 0.996 52 E CA 0.943 57.251 56.400 -0.153 0.000 0.832 52 E CB -0.219 29.354 29.700 -0.212 0.000 0.756 52 E HN 0.581 nan 8.360 nan 0.000 0.491 53 H N 0.561 119.653 119.070 0.037 0.000 2.529 53 H HA 0.138 4.693 4.556 -0.001 0.000 0.277 53 H C 1.911 176.971 175.328 -0.447 0.000 1.004 53 H CA 0.726 56.761 56.048 -0.022 0.000 1.167 53 H CB 0.692 30.634 29.762 0.300 0.000 1.445 53 H HN 0.305 nan 8.280 nan 0.000 0.554 54 S N 0.712 115.974 115.700 -0.730 0.000 2.442 54 S HA -0.118 4.351 4.470 -0.001 0.000 0.236 54 S C 1.373 175.444 174.600 -0.881 0.000 1.007 54 S CA 0.970 58.203 58.200 -1.612 0.000 0.965 54 S CB 0.104 62.755 63.200 -0.916 0.000 0.773 54 S HN 0.282 nan 8.310 nan 0.000 0.504 55 E N 0.674 120.598 120.200 -0.460 0.000 2.481 55 E HA 0.223 4.573 4.350 -0.001 0.000 0.198 55 E C 0.095 176.564 176.600 -0.219 0.000 1.027 55 E CA 0.031 56.271 56.400 -0.266 0.000 0.900 55 E CB -0.037 29.552 29.700 -0.186 0.000 0.993 55 E HN 0.594 nan 8.360 nan 0.000 0.482 56 Q N 0.737 120.361 119.800 -0.293 0.000 2.394 56 Q HA 0.094 4.434 4.340 -0.001 0.000 0.248 56 Q C 1.464 177.264 176.000 -0.333 0.000 0.992 56 Q CA 0.114 55.685 55.803 -0.386 0.000 0.888 56 Q CB 1.155 29.401 28.738 -0.821 0.000 1.257 56 Q HN 0.108 nan 8.270 nan 0.000 0.462 57 S N 1.025 116.585 115.700 -0.233 0.000 2.400 57 S HA -0.222 4.247 4.470 -0.001 0.000 0.232 57 S C 1.531 176.116 174.600 -0.024 0.000 1.025 57 S CA 1.800 59.956 58.200 -0.073 0.000 0.993 57 S CB -0.588 62.622 63.200 0.016 0.000 0.808 57 S HN 0.705 nan 8.310 nan 0.000 0.478 58 Y N -0.877 119.473 120.300 0.084 0.000 2.490 58 Y HA 0.448 4.998 4.550 -0.001 0.000 0.281 58 Y C 1.672 177.618 175.900 0.076 0.000 1.174 58 Y CA -1.271 56.859 58.100 0.050 0.000 1.295 58 Y CB -0.954 37.506 38.460 0.001 0.000 1.062 58 Y HN 0.205 nan 8.280 nan 0.000 0.522 59 F N 2.083 121.933 119.950 -0.167 0.000 2.095 59 F HA -0.233 4.293 4.527 -0.001 0.000 0.298 59 F C 1.799 177.615 175.800 0.027 0.000 1.104 59 F CA 2.179 60.143 58.000 -0.060 0.000 1.232 59 F CB -0.269 38.672 39.000 -0.099 0.000 0.987 59 F HN 0.146 nan 8.300 nan 0.000 0.475 60 N N -0.269 118.435 118.700 0.007 0.000 2.188 60 N HA -0.185 4.554 4.740 -0.001 0.000 0.184 60 N C 1.191 176.659 175.510 -0.069 0.000 1.018 60 N CA 1.107 54.110 53.050 -0.078 0.000 0.858 60 N CB -0.154 38.345 38.487 0.020 0.000 0.989 60 N HN 0.244 nan 8.380 nan 0.000 0.426 61 D N 0.975 121.375 120.400 0.000 0.000 2.117 61 D HA -0.114 4.525 4.640 -0.001 0.000 0.197 61 D C 1.949 178.267 176.300 0.030 0.000 0.987 61 D CA 0.492 54.506 54.000 0.022 0.000 0.829 61 D CB -0.280 40.544 40.800 0.040 0.000 0.961 61 D HN 0.141 nan 8.370 nan 0.000 0.460 62 L N 0.382 121.606 121.223 0.003 0.000 2.017 62 L HA -0.139 4.200 4.340 -0.001 0.000 0.208 62 L C 2.122 178.972 176.870 -0.033 0.000 1.073 62 L CA 1.667 56.500 54.840 -0.012 0.000 0.745 62 L CB -0.649 41.351 42.059 -0.098 0.000 0.894 62 L HN 0.041 nan 8.230 nan 0.000 0.432 63 C N 0.042 119.220 119.300 -0.203 0.000 2.429 63 C HA -0.123 4.337 4.460 -0.001 0.000 0.277 63 C C 2.366 177.301 174.990 -0.091 0.000 1.262 63 C CA 0.721 59.621 59.018 -0.197 0.000 1.733 63 C CB -1.146 26.359 27.740 -0.393 0.000 2.010 63 C HN 0.600 nan 8.230 nan 0.000 0.483 64 D N 0.200 120.566 120.400 -0.057 0.000 2.104 64 D HA -0.162 4.477 4.640 -0.001 0.000 0.194 64 D C 1.741 178.062 176.300 0.035 0.000 0.994 64 D CA 1.268 55.262 54.000 -0.011 0.000 0.830 64 D CB -0.617 40.191 40.800 0.013 0.000 0.959 64 D HN 0.595 nan 8.370 nan 0.000 0.452 65 F N 0.714 120.630 119.950 -0.058 0.000 2.134 65 F HA -0.186 4.340 4.527 -0.001 0.000 0.299 65 F C 2.114 177.894 175.800 -0.033 0.000 1.097 65 F CA 1.085 59.061 58.000 -0.039 0.000 1.264 65 F CB -0.021 38.955 39.000 -0.041 0.000 1.001 65 F HN -0.184 nan 8.300 nan 0.000 0.479 66 M N 0.751 120.179 119.600 -0.287 0.000 2.460 66 M HA -0.025 4.455 4.480 -0.001 0.000 0.263 66 M C 1.850 177.967 176.300 -0.305 0.000 1.071 66 M CA 1.100 56.168 55.300 -0.385 0.000 1.096 66 M CB -1.026 31.517 32.600 -0.095 0.000 1.408 66 M HN 0.310 nan 8.290 nan 0.000 0.463 67 V N -2.537 117.250 119.914 -0.212 0.000 3.483 67 V HA 0.158 4.277 4.120 -0.001 0.000 0.301 67 V C 1.691 177.692 176.094 -0.154 0.000 1.389 67 V CA 0.713 62.912 62.300 -0.169 0.000 1.101 67 V CB -0.888 30.867 31.823 -0.114 0.000 0.971 67 V HN 0.406 nan 8.190 nan 0.000 0.434 68 S N -0.216 115.375 115.700 -0.180 0.000 2.561 68 S HA 0.535 5.005 4.470 -0.001 0.000 0.225 68 S C 0.914 175.446 174.600 -0.113 0.000 0.977 68 S CA 0.580 58.716 58.200 -0.106 0.000 0.926 68 S CB -0.058 63.123 63.200 -0.033 0.000 0.769 68 S HN 1.303 nan 8.310 nan 0.000 0.533 69 G N 0.388 109.079 108.800 -0.182 0.000 2.488 69 G HA2 0.543 4.503 3.960 -0.001 0.000 0.301 69 G HA3 0.543 4.503 3.960 -0.001 0.000 0.301 69 G C -3.610 171.114 174.900 -0.292 0.000 1.339 69 G CA -1.155 43.838 45.100 -0.179 0.000 0.803 69 G HN 0.081 nan 8.290 nan 0.000 0.482 70 P HA 0.525 nan 4.420 nan 0.000 0.272 70 P C -0.281 176.652 177.300 -0.611 0.000 1.240 70 P CA -0.291 62.387 63.100 -0.703 0.000 0.791 70 P CB 0.846 31.873 31.700 -1.121 0.000 0.978 71 I N -2.521 117.767 120.570 -0.470 0.000 2.969 71 I HA 0.624 4.793 4.170 -0.001 0.000 0.307 71 I C -1.109 175.028 176.117 0.033 0.000 1.149 71 I CA -1.366 59.842 61.300 -0.153 0.000 1.008 71 I CB 2.291 40.119 38.000 -0.286 0.000 1.232 71 I HN 0.078 nan 8.210 nan 0.000 0.435 72 I N 3.090 123.793 120.570 0.221 0.000 2.406 72 I HA 0.358 4.527 4.170 -0.001 0.000 0.290 72 I C -0.097 176.059 176.117 0.065 0.000 0.999 72 I CA -0.498 60.956 61.300 0.256 0.000 1.124 72 I CB 2.218 40.425 38.000 0.345 0.000 1.289 72 I HN 0.771 nan 8.210 nan 0.000 0.441 73 S N 7.264 123.021 115.700 0.095 0.000 2.462 73 S HA 0.811 5.281 4.470 -0.001 0.000 0.294 73 S C -0.685 174.075 174.600 0.267 0.000 1.144 73 S CA -0.612 57.576 58.200 -0.021 0.000 1.088 73 S CB 1.205 64.283 63.200 -0.204 0.000 1.009 73 S HN 0.469 nan 8.310 nan 0.000 0.484 74 I N 2.243 122.905 120.570 0.152 0.000 2.619 74 I HA 0.385 4.555 4.170 -0.001 0.000 0.292 74 I C -1.070 174.972 176.117 -0.125 0.000 1.100 74 I CA -1.215 60.063 61.300 -0.037 0.000 1.043 74 I CB 2.405 40.219 38.000 -0.310 0.000 1.239 74 I HN 0.390 nan 8.210 nan 0.000 0.420 75 V N 5.893 125.626 119.914 -0.302 0.000 2.370 75 V HA 0.358 4.477 4.120 -0.001 0.000 0.279 75 V C -0.740 175.178 176.094 -0.294 0.000 1.029 75 V CA -0.446 61.711 62.300 -0.240 0.000 0.870 75 V CB 0.889 32.526 31.823 -0.309 0.000 0.984 75 V HN 0.440 nan 8.190 nan 0.000 0.451 76 Y N 2.709 122.987 120.300 -0.037 0.000 2.420 76 Y HA 0.586 5.136 4.550 -0.001 0.000 0.334 76 Y C 0.371 176.268 175.900 -0.005 0.000 1.094 76 Y CA -0.477 57.611 58.100 -0.021 0.000 1.126 76 Y CB 1.806 40.220 38.460 -0.077 0.000 1.217 76 Y HN 0.628 nan 8.280 nan 0.000 0.462 77 E N 1.281 121.638 120.200 0.262 0.000 2.272 77 E HA 0.705 5.054 4.350 -0.001 0.000 0.269 77 E C -0.927 175.871 176.600 0.330 0.000 0.877 77 E CA -0.644 55.878 56.400 0.203 0.000 0.755 77 E CB 1.880 31.652 29.700 0.119 0.000 1.192 77 E HN 0.861 nan 8.360 nan 0.000 0.422 78 G N 1.405 110.396 108.800 0.319 0.000 2.328 78 G HA2 0.148 4.108 3.960 -0.001 0.000 0.295 78 G HA3 0.148 4.108 3.960 -0.001 0.000 0.295 78 G C -1.063 174.001 174.900 0.274 0.000 1.413 78 G CA -0.791 44.515 45.100 0.342 0.000 0.817 78 G HN 0.369 nan 8.290 nan 0.000 0.546 79 T N 1.912 116.575 114.554 0.181 0.000 2.817 79 T HA 0.336 4.686 4.350 -0.001 0.000 0.295 79 T C 0.217 175.032 174.700 0.192 0.000 0.958 79 T CA 1.159 63.340 62.100 0.135 0.000 1.157 79 T CB 0.284 69.192 68.868 0.065 0.000 0.898 79 T HN 0.623 nan 8.240 nan 0.000 0.536 80 D N 1.414 121.895 120.400 0.134 0.000 2.772 80 D HA -0.235 4.404 4.640 -0.001 0.000 0.233 80 D C 1.284 177.656 176.300 0.120 0.000 1.143 80 D CA 0.762 54.828 54.000 0.110 0.000 0.700 80 D CB -1.002 39.856 40.800 0.095 0.000 1.076 80 D HN 0.733 nan 8.370 nan 0.000 0.430 81 A N -0.180 122.707 122.820 0.110 0.000 1.948 81 A HA -0.189 4.130 4.320 -0.001 0.000 0.220 81 A C 2.356 179.804 177.584 -0.226 0.000 1.177 81 A CA 1.521 53.469 52.037 -0.149 0.000 0.636 81 A CB -0.273 18.644 19.000 -0.139 0.000 0.815 81 A HN 0.467 nan 8.150 nan 0.000 0.449 82 I N 0.356 120.876 120.570 -0.083 0.000 2.090 82 I HA -0.275 3.895 4.170 -0.001 0.000 0.236 82 I C 3.006 179.083 176.117 -0.066 0.000 1.064 82 I CA 1.805 63.065 61.300 -0.067 0.000 1.324 82 I CB -0.397 37.594 38.000 -0.014 0.000 1.044 82 I HN 0.508 nan 8.210 nan 0.000 0.399 83 S N 0.757 116.441 115.700 -0.027 0.000 2.368 83 S HA -0.204 4.265 4.470 -0.001 0.000 0.225 83 S C 2.006 176.596 174.600 -0.017 0.000 1.030 83 S CA 1.088 59.281 58.200 -0.013 0.000 0.999 83 S CB -0.453 62.753 63.200 0.010 0.000 0.844 83 S HN 0.340 nan 8.310 nan 0.000 0.459 84 K N 0.783 121.180 120.400 -0.005 0.000 2.057 84 K HA 0.144 4.464 4.320 -0.001 0.000 0.207 84 K C 2.069 178.641 176.600 -0.046 0.000 1.049 84 K CA 1.608 57.919 56.287 0.039 0.000 0.931 84 K CB -0.343 32.296 32.500 0.231 0.000 0.714 84 K HN 0.435 nan 8.250 nan 0.000 0.440 85 I N 0.596 121.045 120.570 -0.201 0.000 2.500 85 I HA -0.192 3.978 4.170 -0.001 0.000 0.252 85 I C 2.241 178.281 176.117 -0.128 0.000 1.142 85 I CA 0.593 61.750 61.300 -0.239 0.000 1.451 85 I CB -0.073 37.688 38.000 -0.398 0.000 1.093 85 I HN 0.101 nan 8.210 nan 0.000 0.430 86 R N 1.014 121.454 120.500 -0.099 0.000 2.105 86 R HA -0.131 4.209 4.340 -0.001 0.000 0.239 86 R C 2.277 178.552 176.300 -0.041 0.000 1.135 86 R CA 1.310 57.370 56.100 -0.065 0.000 0.967 86 R CB -0.584 29.687 30.300 -0.048 0.000 0.861 86 R HN 0.430 nan 8.270 nan 0.000 0.442 87 R N 0.288 120.771 120.500 -0.028 0.000 2.092 87 R HA 0.005 4.345 4.340 -0.001 0.000 0.231 87 R C 2.477 178.770 176.300 -0.012 0.000 1.119 87 R CA 0.873 56.967 56.100 -0.011 0.000 0.970 87 R CB -0.326 29.977 30.300 0.004 0.000 0.864 87 R HN 0.182 nan 8.270 nan 0.000 0.440 88 L N 0.760 121.972 121.223 -0.018 0.000 2.046 88 L HA -0.223 4.117 4.340 -0.001 0.000 0.208 88 L C 2.872 179.727 176.870 -0.024 0.000 1.077 88 L CA 1.402 56.231 54.840 -0.017 0.000 0.747 88 L CB -0.578 41.466 42.059 -0.025 0.000 0.896 88 L HN 0.316 nan 8.230 nan 0.000 0.432 89 Q N 0.445 120.224 119.800 -0.035 0.000 2.045 89 Q HA -0.077 4.262 4.340 -0.001 0.000 0.206 89 Q C 0.857 176.848 176.000 -0.016 0.000 0.991 89 Q CA 1.317 57.103 55.803 -0.028 0.000 0.851 89 Q CB 0.017 28.731 28.738 -0.040 0.000 0.911 89 Q HN 0.468 nan 8.270 nan 0.000 0.418 90 G N 0.892 109.682 108.800 -0.016 0.000 2.699 90 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.686 90 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.686 90 G C -0.965 173.929 174.900 -0.010 0.000 1.301 90 G CA -0.234 44.860 45.100 -0.011 0.000 0.816 90 G HN 0.525 nan 8.290 nan 0.000 0.595 91 N N -0.150 118.545 118.700 -0.009 0.000 2.454 91 N HA 0.118 4.858 4.740 -0.001 0.000 0.254 91 N C 1.996 177.498 175.510 -0.014 0.000 1.228 91 N CA 0.840 53.885 53.050 -0.008 0.000 0.900 91 N CB 0.604 39.086 38.487 -0.008 0.000 1.089 91 N HN 0.642 nan 8.380 nan 0.000 0.449 92 T N 0.934 115.479 114.554 -0.015 0.000 2.759 92 T HA -0.162 4.187 4.350 -0.001 0.000 0.269 92 T C 0.938 175.609 174.700 -0.047 0.000 1.042 92 T CA 0.829 62.910 62.100 -0.032 0.000 1.140 92 T CB -0.218 68.625 68.868 -0.042 0.000 0.864 92 T HN 0.495 nan 8.240 nan 0.000 0.455 93 N N 2.036 120.713 118.700 -0.039 0.000 2.422 93 N HA 0.129 4.868 4.740 -0.001 0.000 0.264 93 N C -2.288 173.202 175.510 -0.033 0.000 1.063 93 N CA -2.203 50.822 53.050 -0.041 0.000 0.959 93 N CB 1.795 40.264 38.487 -0.031 0.000 1.087 93 N HN -0.044 nan 8.380 nan 0.000 0.483 94 P HA -0.034 nan 4.420 nan 0.000 0.228 94 P C 1.117 178.403 177.300 -0.023 0.000 1.151 94 P CA 0.890 63.971 63.100 -0.031 0.000 0.770 94 P CB 0.333 32.011 31.700 -0.037 0.000 0.786 95 L N -2.111 119.098 121.223 -0.022 0.000 2.492 95 L HA 0.115 4.455 4.340 -0.001 0.000 0.223 95 L C 2.018 178.880 176.870 -0.013 0.000 1.132 95 L CA 0.777 55.608 54.840 -0.016 0.000 0.850 95 L CB -0.406 41.644 42.059 -0.015 0.000 0.966 95 L HN -0.017 nan 8.230 nan 0.000 0.454 96 A N -0.935 121.876 122.820 -0.014 0.000 2.138 96 A HA 0.120 4.440 4.320 -0.001 0.000 0.203 96 A C 1.166 178.744 177.584 -0.009 0.000 1.286 96 A CA 0.116 52.147 52.037 -0.010 0.000 0.929 96 A CB 0.116 19.111 19.000 -0.009 0.000 0.975 96 A HN 0.293 nan 8.150 nan 0.000 0.480 97 S N 0.951 116.644 115.700 -0.012 0.000 2.533 97 S HA 0.565 5.035 4.470 -0.001 0.000 0.282 97 S C 0.284 174.879 174.600 -0.008 0.000 1.304 97 S CA -0.050 58.144 58.200 -0.010 0.000 1.063 97 S CB 0.887 64.080 63.200 -0.012 0.000 0.881 97 S HN 1.000 nan 8.310 nan 0.000 0.493 98 A N 4.571 127.387 122.820 -0.006 0.000 2.363 98 A HA 0.609 4.929 4.320 -0.001 0.000 0.270 98 A C -2.327 175.254 177.584 -0.005 0.000 1.121 98 A CA -1.897 50.137 52.037 -0.005 0.000 0.800 98 A CB -0.480 18.518 19.000 -0.004 0.000 1.052 98 A HN 0.668 nan 8.150 nan 0.000 0.493 99 P HA 0.241 nan 4.420 nan 0.000 0.265 99 P C 1.138 178.436 177.300 -0.004 0.000 1.187 99 P CA 1.873 64.970 63.100 -0.005 0.000 0.766 99 P CB 0.682 32.379 31.700 -0.004 0.000 0.820 100 G N 1.065 109.863 108.800 -0.004 0.000 2.308 100 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.221 100 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.221 100 G C 0.373 175.271 174.900 -0.004 0.000 1.032 100 G CA 0.257 45.355 45.100 -0.004 0.000 0.623 100 G HN 0.835 nan 8.290 nan 0.000 0.506 101 T N -0.528 114.023 114.554 -0.005 0.000 2.874 101 T HA 0.704 5.053 4.350 -0.001 0.000 0.281 101 T C 1.735 176.431 174.700 -0.007 0.000 0.994 101 T CA -0.031 62.065 62.100 -0.006 0.000 1.015 101 T CB 1.649 70.513 68.868 -0.007 0.000 1.028 101 T HN 0.268 nan 8.240 nan 0.000 0.523 102 I N 0.650 121.215 120.570 -0.008 0.000 2.127 102 I HA -0.178 3.991 4.170 -0.001 0.000 0.241 102 I C 3.094 179.209 176.117 -0.004 0.000 1.075 102 I CA 1.537 62.834 61.300 -0.006 0.000 1.334 102 I CB -0.308 37.688 38.000 -0.007 0.000 1.040 102 I HN 0.672 nan 8.210 nan 0.000 0.405 103 R N 0.389 120.887 120.500 -0.004 0.000 2.090 103 R HA -0.058 4.282 4.340 -0.001 0.000 0.228 103 R C 2.420 178.714 176.300 -0.008 0.000 1.110 103 R CA 1.245 57.342 56.100 -0.005 0.000 0.973 103 R CB -0.706 29.590 30.300 -0.007 0.000 0.869 103 R HN 0.466 nan 8.270 nan 0.000 0.440 104 G N 0.993 109.788 108.800 -0.008 0.000 2.442 104 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.219 104 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.219 104 G C 0.834 175.730 174.900 -0.008 0.000 1.141 104 G CA 1.079 46.174 45.100 -0.008 0.000 0.763 104 G HN 0.213 nan 8.290 nan 0.000 0.554 105 D N -0.221 120.175 120.400 -0.006 0.000 2.213 105 D HA 0.082 4.722 4.640 -0.001 0.000 0.205 105 D C 2.381 178.678 176.300 -0.005 0.000 0.961 105 D CA 0.574 54.571 54.000 -0.005 0.000 0.853 105 D CB 0.243 41.040 40.800 -0.005 0.000 0.967 105 D HN 0.365 nan 8.370 nan 0.000 0.496 106 L N -0.785 120.435 121.223 -0.004 0.000 2.803 106 L HA 0.376 4.715 4.340 -0.001 0.000 0.246 106 L C 0.682 177.551 176.870 -0.002 0.000 1.100 106 L CA -0.136 54.702 54.840 -0.002 0.000 0.919 106 L CB 0.574 42.633 42.059 0.000 0.000 1.285 106 L HN -0.187 nan 8.230 nan 0.000 0.522 107 A N 0.231 123.047 122.820 -0.006 0.000 2.312 107 A HA 0.560 4.880 4.320 -0.001 0.000 0.328 107 A C -0.112 177.459 177.584 -0.022 0.000 1.158 107 A CA -0.144 51.886 52.037 -0.012 0.000 0.821 107 A CB 0.797 19.790 19.000 -0.013 0.000 1.170 107 A HN 0.153 nan 8.150 nan 0.000 0.490 108 N N 0.025 118.706 118.700 -0.031 0.000 2.387 108 N HA 0.216 4.956 4.740 -0.001 0.000 0.259 108 N C -1.500 173.979 175.510 -0.052 0.000 1.369 108 N CA -0.027 53.002 53.050 -0.035 0.000 0.867 108 N CB 0.476 38.947 38.487 -0.026 0.000 1.341 108 N HN 0.767 nan 8.380 nan 0.000 0.495 109 D N -1.063 119.294 120.400 -0.070 0.000 2.736 109 D HA 0.231 4.871 4.640 -0.001 0.000 0.223 109 D C 0.322 176.551 176.300 -0.118 0.000 1.231 109 D CA -0.588 53.352 54.000 -0.100 0.000 0.818 109 D CB 1.324 42.045 40.800 -0.131 0.000 1.587 109 D HN -0.018 nan 8.370 nan 0.000 0.463 110 I N 2.061 122.554 120.570 -0.128 0.000 2.676 110 I HA 0.140 4.309 4.170 -0.001 0.000 0.259 110 I C 1.494 177.490 176.117 -0.200 0.000 1.194 110 I CA 1.363 62.576 61.300 -0.144 0.000 1.473 110 I CB 0.146 38.062 38.000 -0.141 0.000 1.096 110 I HN 0.539 nan 8.210 nan 0.000 0.443 111 G N -0.373 108.279 108.800 -0.246 0.000 2.599 111 G HA2 -0.008 3.951 3.960 -0.001 0.000 0.210 111 G HA3 -0.008 3.951 3.960 -0.001 0.000 0.210 111 G C 0.485 175.117 174.900 -0.447 0.000 1.177 111 G CA -0.250 44.649 45.100 -0.335 0.000 0.835 111 G HN 0.370 nan 8.290 nan 0.000 0.575 112 E N 1.841 121.725 120.200 -0.526 0.000 1.802 112 E HA 0.119 4.469 4.350 -0.001 0.000 0.265 112 E C -0.253 176.252 176.600 -0.158 0.000 1.168 112 E CA -0.207 55.878 56.400 -0.525 0.000 1.033 112 E CB 0.119 29.547 29.700 -0.453 0.000 1.095 112 E HN 0.566 nan 8.360 nan 0.000 0.436 113 N N 3.298 121.973 118.700 -0.042 0.000 2.299 113 N HA 0.111 4.851 4.740 -0.001 0.000 0.246 113 N C 0.586 176.140 175.510 0.073 0.000 1.254 113 N CA -0.323 52.731 53.050 0.006 0.000 0.879 113 N CB 0.156 38.632 38.487 -0.019 0.000 1.214 113 N HN 0.428 nan 8.380 nan 0.000 0.510 114 L N -1.801 119.502 121.223 0.134 0.000 4.081 114 L HA -0.273 4.066 4.340 -0.001 0.000 0.374 114 L C -0.005 176.939 176.870 0.123 0.000 0.713 114 L CA 1.722 56.638 54.840 0.127 0.000 2.809 114 L CB -1.042 41.058 42.059 0.067 0.000 0.820 114 L HN 0.476 nan 8.230 nan 0.000 0.697 115 I N -1.203 119.439 120.570 0.120 0.000 2.692 115 I HA 0.424 4.594 4.170 -0.001 0.000 0.293 115 I C -0.582 175.630 176.117 0.158 0.000 1.200 115 I CA -0.672 60.696 61.300 0.114 0.000 1.036 115 I CB 1.933 39.971 38.000 0.063 0.000 1.258 115 I HN 0.155 nan 8.210 nan 0.000 0.421 116 H N 6.407 125.530 119.070 0.089 0.000 2.463 116 H HA 0.857 5.412 4.556 -0.001 0.000 0.332 116 H C -1.156 174.232 175.328 0.100 0.000 1.127 116 H CA -0.119 56.009 56.048 0.133 0.000 1.238 116 H CB 1.763 31.625 29.762 0.166 0.000 1.478 116 H HN 0.728 nan 8.280 nan 0.000 0.499 117 A N 3.279 125.725 122.820 -0.623 0.000 2.422 117 A HA 0.460 4.779 4.320 -0.001 0.000 0.302 117 A C -0.610 176.667 177.584 -0.512 0.000 1.041 117 A CA -0.807 51.003 52.037 -0.378 0.000 0.708 117 A CB 1.235 20.131 19.000 -0.173 0.000 1.257 117 A HN 0.766 nan 8.150 nan 0.000 0.414 118 S N 1.213 116.836 115.700 -0.128 0.000 2.558 118 S HA 0.138 4.608 4.470 -0.001 0.000 0.288 118 S C 0.706 175.294 174.600 -0.020 0.000 1.318 118 S CA 0.674 58.896 58.200 0.036 0.000 1.056 118 S CB 0.524 63.798 63.200 0.123 0.000 0.853 118 S HN 0.815 nan 8.310 nan 0.000 0.505 119 D N -0.159 120.254 120.400 0.022 0.000 2.349 119 D HA 0.092 4.731 4.640 -0.001 0.000 0.214 119 D C 0.466 176.780 176.300 0.024 0.000 1.063 119 D CA -0.008 54.001 54.000 0.015 0.000 0.847 119 D CB 0.032 40.856 40.800 0.040 0.000 0.933 119 D HN 0.425 nan 8.370 nan 0.000 0.513 120 S N -1.706 114.014 115.700 0.033 0.000 2.611 120 S HA 0.280 4.750 4.470 -0.001 0.000 0.268 120 S C 0.466 175.087 174.600 0.036 0.000 1.156 120 S CA -0.841 57.377 58.200 0.030 0.000 0.817 120 S CB 1.363 64.581 63.200 0.031 0.000 1.122 120 S HN -0.127 nan 8.310 nan 0.000 0.466 121 E N 0.520 120.739 120.200 0.032 0.000 2.085 121 E HA -0.171 4.179 4.350 -0.001 0.000 0.194 121 E C 0.700 177.324 176.600 0.040 0.000 0.994 121 E CA 1.717 58.138 56.400 0.035 0.000 0.801 121 E CB -0.172 29.545 29.700 0.030 0.000 0.743 121 E HN 0.598 nan 8.360 nan 0.000 0.453 122 D N 0.105 120.527 120.400 0.036 0.000 2.123 122 D HA -0.100 4.539 4.640 -0.001 0.000 0.200 122 D C 2.257 178.583 176.300 0.044 0.000 0.976 122 D CA 1.436 55.457 54.000 0.035 0.000 0.831 122 D CB -0.262 40.553 40.800 0.026 0.000 0.974 122 D HN 0.126 nan 8.370 nan 0.000 0.469 123 S N 1.030 116.759 115.700 0.049 0.000 2.402 123 S HA -0.041 4.428 4.470 -0.001 0.000 0.229 123 S C 2.201 176.857 174.600 0.093 0.000 1.021 123 S CA 1.090 59.327 58.200 0.062 0.000 0.974 123 S CB -0.219 63.021 63.200 0.067 0.000 0.800 123 S HN 0.209 nan 8.310 nan 0.000 0.484 124 A N 1.903 124.779 122.820 0.093 0.000 1.865 124 A HA 0.003 4.322 4.320 -0.001 0.000 0.217 124 A C 2.459 180.113 177.584 0.117 0.000 1.191 124 A CA 1.922 54.028 52.037 0.114 0.000 0.623 124 A CB -1.372 17.677 19.000 0.082 0.000 0.826 124 A HN 0.476 nan 8.150 nan 0.000 0.444 125 V N 0.553 120.519 119.914 0.086 0.000 2.332 125 V HA -0.274 3.846 4.120 -0.001 0.000 0.248 125 V C 2.399 178.546 176.094 0.089 0.000 1.055 125 V CA 2.392 64.740 62.300 0.080 0.000 1.038 125 V CB -0.805 31.052 31.823 0.056 0.000 0.651 125 V HN 0.564 nan 8.190 nan 0.000 0.450 126 D N -0.107 120.339 120.400 0.076 0.000 2.092 126 D HA -0.177 4.463 4.640 -0.001 0.000 0.193 126 D C 2.270 178.626 176.300 0.094 0.000 0.994 126 D CA 1.669 55.706 54.000 0.061 0.000 0.828 126 D CB -0.006 40.817 40.800 0.038 0.000 0.963 126 D HN 0.586 nan 8.370 nan 0.000 0.450 127 E N -0.102 120.188 120.200 0.151 0.000 2.106 127 E HA -0.079 4.270 4.350 -0.001 0.000 0.192 127 E C 2.424 179.254 176.600 0.383 0.000 0.984 127 E CA 0.273 56.839 56.400 0.277 0.000 0.806 127 E CB 0.065 29.977 29.700 0.354 0.000 0.750 127 E HN 0.333 nan 8.360 nan 0.000 0.458 128 I N 1.352 122.110 120.570 0.313 0.000 2.264 128 I HA -0.294 3.876 4.170 -0.001 0.000 0.248 128 I C 2.577 178.891 176.117 0.329 0.000 1.111 128 I CA 1.399 62.913 61.300 0.358 0.000 1.382 128 I CB -0.302 37.829 38.000 0.219 0.000 1.060 128 I HN 0.146 nan 8.210 nan 0.000 0.418 129 S N 0.573 116.388 115.700 0.191 0.000 2.428 129 S HA -0.037 4.433 4.470 -0.001 0.000 0.230 129 S C 1.917 176.551 174.600 0.057 0.000 1.014 129 S CA 0.552 58.827 58.200 0.125 0.000 0.957 129 S CB -0.552 62.690 63.200 0.071 0.000 0.784 129 S HN 0.411 nan 8.310 nan 0.000 0.499 130 I N -0.454 120.111 120.570 -0.009 0.000 2.233 130 I HA -0.048 4.122 4.170 -0.001 0.000 0.243 130 I C 2.176 178.059 176.117 -0.390 0.000 1.093 130 I CA 1.300 62.440 61.300 -0.266 0.000 1.380 130 I CB -0.268 37.462 38.000 -0.450 0.000 1.067 130 I HN 0.351 nan 8.210 nan 0.000 0.413 131 W N -0.367 120.922 121.300 -0.018 0.000 2.737 131 W HA 0.062 4.722 4.660 -0.000 0.000 0.262 131 W C 0.412 176.675 176.519 -0.426 0.000 1.282 131 W CA -0.027 57.199 57.345 -0.199 0.000 1.386 131 W CB 0.117 29.444 29.460 -0.222 0.000 1.099 131 W HN -0.114 nan 8.180 nan 0.000 0.621 132 F N 1.277 121.398 119.950 0.285 0.000 2.622 132 F HA 0.330 4.856 4.527 -0.001 0.000 0.338 132 F C -1.901 173.966 175.800 0.112 0.000 1.334 132 F CA -2.285 55.832 58.000 0.194 0.000 1.179 132 F CB -0.354 38.747 39.000 0.169 0.000 1.471 132 F HN -0.363 nan 8.300 nan 0.000 0.576 133 P HA 0.000 nan 4.420 nan 0.000 0.216 133 P CA 0.000 63.164 63.100 0.106 0.000 0.800 133 P CB 0.000 31.728 31.700 0.047 0.000 0.726