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 3fbc_1_F DATA FIRST_RESID 1 DATA SEQUENCE LQRTLVLIKP DAFERSLVAE IMGRIEKKNF KIVSMKFWSK APRNLIEQHY DATA SEQUENCE KEHSEQSYFN DLCDFMVSGP IISIVYEGTD AISKIRRLQG NILTPGTIRG DATA SEQUENCE DLANDIGENL IHASDSEDSA VDEISIWFP 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 0.000 176.907 176.870 0.061 0.000 1.165 1 L CA 0.000 54.873 54.840 0.056 0.000 0.813 1 L CB 0.000 42.086 42.059 0.045 0.000 0.961 2 Q N 1.514 121.362 119.800 0.080 0.000 2.482 2 Q HA 0.669 5.009 4.340 -0.000 0.000 0.286 2 Q C -1.516 174.527 176.000 0.072 0.000 1.007 2 Q CA -1.001 54.843 55.803 0.068 0.000 0.801 2 Q CB 3.262 32.038 28.738 0.064 0.000 1.455 2 Q HN 0.560 nan 8.270 nan 0.000 0.398 3 R N 0.143 120.674 120.500 0.051 0.000 2.740 3 R HA 0.721 5.061 4.340 -0.000 0.000 0.282 3 R C -1.012 175.311 176.300 0.038 0.000 0.969 3 R CA -0.459 55.668 56.100 0.046 0.000 0.918 3 R CB 2.442 32.759 30.300 0.029 0.000 1.175 3 R HN 0.568 nan 8.270 nan 0.000 0.464 4 T N 1.224 115.802 114.554 0.041 0.000 2.816 4 T HA 0.536 4.886 4.350 -0.000 0.000 0.299 4 T C -1.888 172.854 174.700 0.070 0.000 1.230 4 T CA -0.648 61.479 62.100 0.045 0.000 1.007 4 T CB 1.466 70.335 68.868 0.000 0.000 1.289 4 T HN 0.374 nan 8.240 nan 0.000 0.508 5 L N 2.817 124.103 121.223 0.105 0.000 2.341 5 L HA 0.887 5.227 4.340 -0.000 0.000 0.278 5 L C -1.449 175.512 176.870 0.152 0.000 1.005 5 L CA -0.496 54.431 54.840 0.145 0.000 0.818 5 L CB 1.684 43.896 42.059 0.256 0.000 1.259 5 L HN 0.479 nan 8.230 nan 0.000 0.418 6 V N 6.039 126.016 119.914 0.104 0.000 2.540 6 V HA 0.454 4.574 4.120 -0.000 0.000 0.302 6 V C -0.311 175.787 176.094 0.006 0.000 1.035 6 V CA -0.522 61.839 62.300 0.102 0.000 0.873 6 V CB 1.859 33.798 31.823 0.194 0.000 0.992 6 V HN 0.596 nan 8.190 nan 0.000 0.428 7 L N 5.417 126.643 121.223 0.005 0.000 2.296 7 L HA 0.541 4.881 4.340 -0.000 0.000 0.286 7 L C -0.584 176.283 176.870 -0.005 0.000 1.023 7 L CA -0.654 54.101 54.840 -0.141 0.000 0.812 7 L CB 1.604 43.475 42.059 -0.313 0.000 1.223 7 L HN 0.403 nan 8.230 nan 0.000 0.421 8 I N 3.967 124.550 120.570 0.022 0.000 2.291 8 I HA 0.201 4.371 4.170 -0.000 0.000 0.292 8 I C 0.563 176.762 176.117 0.137 0.000 1.064 8 I CA -0.260 61.091 61.300 0.085 0.000 1.269 8 I CB 0.585 38.637 38.000 0.085 0.000 1.418 8 I HN 0.595 nan 8.210 nan 0.000 0.485 9 K N 7.648 128.114 120.400 0.109 0.000 2.149 9 K HA 0.204 4.524 4.320 -0.000 0.000 0.245 9 K C -1.454 175.225 176.600 0.131 0.000 1.024 9 K CA -1.247 55.078 56.287 0.064 0.000 0.899 9 K CB 0.307 32.881 32.500 0.123 0.000 1.038 9 K HN 0.200 nan 8.250 nan 0.000 0.496 10 P HA -0.166 nan 4.420 nan 0.000 0.221 10 P C 0.402 177.798 177.300 0.161 0.000 1.150 10 P CA 1.190 64.273 63.100 -0.027 0.000 0.800 10 P CB 0.078 31.556 31.700 -0.371 0.000 0.787 11 D N -0.080 120.459 120.400 0.233 0.000 2.178 11 D HA -0.107 4.533 4.640 -0.000 0.000 0.202 11 D C 1.794 178.203 176.300 0.182 0.000 0.974 11 D CA 1.274 55.435 54.000 0.269 0.000 0.841 11 D CB -1.099 39.907 40.800 0.343 0.000 0.953 11 D HN 0.081 nan 8.370 nan 0.000 0.478 12 A N 0.666 123.581 122.820 0.158 0.000 1.865 12 A HA -0.145 4.174 4.320 -0.000 0.000 0.217 12 A C 2.168 179.760 177.584 0.014 0.000 1.191 12 A CA 1.451 53.514 52.037 0.042 0.000 0.623 12 A CB -1.334 17.645 19.000 -0.035 0.000 0.826 12 A HN 0.205 nan 8.150 nan 0.000 0.444 13 F N -0.041 119.942 119.950 0.056 0.000 2.126 13 F HA -0.184 4.343 4.527 -0.000 0.000 0.299 13 F C 2.522 178.354 175.800 0.054 0.000 1.096 13 F CA 1.856 59.893 58.000 0.062 0.000 1.255 13 F CB -0.233 38.809 39.000 0.070 0.000 0.997 13 F HN 0.320 nan 8.300 nan 0.000 0.479 14 E N 0.588 120.928 120.200 0.234 0.000 2.072 14 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 14 E C 1.721 178.382 176.600 0.102 0.000 0.985 14 E CA 0.956 57.447 56.400 0.152 0.000 0.801 14 E CB -0.039 29.743 29.700 0.137 0.000 0.750 14 E HN 0.369 nan 8.360 nan 0.000 0.452 15 R N 0.106 120.656 120.500 0.084 0.000 2.391 15 R HA 0.131 4.471 4.340 -0.000 0.000 0.249 15 R C 0.161 176.478 176.300 0.028 0.000 0.957 15 R CA 0.172 56.302 56.100 0.051 0.000 1.093 15 R CB 0.265 30.592 30.300 0.045 0.000 1.156 15 R HN -0.063 nan 8.270 nan 0.000 0.526 16 S N 0.772 116.489 115.700 0.028 0.000 3.477 16 S HA -0.151 4.319 4.470 -0.000 0.000 0.371 16 S C 0.437 175.016 174.600 -0.035 0.000 0.965 16 S CA 0.466 58.663 58.200 -0.004 0.000 1.239 16 S CB -0.998 62.209 63.200 0.010 0.000 0.918 16 S HN 0.450 nan 8.310 nan 0.000 0.498 17 L N -0.505 120.682 121.223 -0.061 0.000 2.959 17 L HA 0.149 4.489 4.340 -0.000 0.000 0.259 17 L C 1.754 178.561 176.870 -0.104 0.000 1.185 17 L CA -0.057 54.748 54.840 -0.059 0.000 0.998 17 L CB 0.338 42.380 42.059 -0.028 0.000 1.337 17 L HN 0.357 nan 8.230 nan 0.000 0.555 18 V N 0.530 120.329 119.914 -0.192 0.000 2.261 18 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 18 V C 2.704 178.722 176.094 -0.127 0.000 1.047 18 V CA 2.151 64.299 62.300 -0.252 0.000 1.015 18 V CB -0.705 30.838 31.823 -0.467 0.000 0.642 18 V HN 0.536 nan 8.190 nan 0.000 0.446 19 A N -0.020 122.743 122.820 -0.095 0.000 2.015 19 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 19 A C 2.188 179.755 177.584 -0.029 0.000 1.163 19 A CA 1.902 53.910 52.037 -0.048 0.000 0.646 19 A CB -0.442 18.535 19.000 -0.038 0.000 0.806 19 A HN 0.640 nan 8.150 nan 0.000 0.448 20 E N 0.258 120.437 120.200 -0.035 0.000 2.072 20 E HA -0.094 4.256 4.350 -0.000 0.000 0.190 20 E C 1.652 178.243 176.600 -0.016 0.000 0.982 20 E CA 1.303 57.690 56.400 -0.022 0.000 0.803 20 E CB -0.322 29.365 29.700 -0.021 0.000 0.755 20 E HN 0.631 nan 8.360 nan 0.000 0.453 21 I N -0.009 120.549 120.570 -0.020 0.000 2.193 21 I HA -0.222 3.948 4.170 -0.000 0.000 0.240 21 I C 2.515 178.637 176.117 0.008 0.000 1.084 21 I CA 1.091 62.386 61.300 -0.008 0.000 1.365 21 I CB -0.255 37.740 38.000 -0.007 0.000 1.064 21 I HN 0.192 nan 8.210 nan 0.000 0.410 22 M N 0.406 120.019 119.600 0.023 0.000 2.117 22 M HA -0.136 4.344 4.480 -0.000 0.000 0.262 22 M C 2.394 178.719 176.300 0.042 0.000 1.065 22 M CA 1.999 57.343 55.300 0.072 0.000 1.114 22 M CB -0.896 31.756 32.600 0.087 0.000 1.361 22 M HN 0.397 nan 8.290 nan 0.000 0.408 23 G N 0.337 109.148 108.800 0.018 0.000 2.469 23 G HA2 -0.237 3.722 3.960 -0.000 0.000 0.219 23 G HA3 -0.237 3.722 3.960 -0.000 0.000 0.219 23 G C 1.634 176.534 174.900 0.000 0.000 1.150 23 G CA 0.848 45.953 45.100 0.009 0.000 0.763 23 G HN 0.408 nan 8.290 nan 0.000 0.561 24 R N -0.261 120.235 120.500 -0.007 0.000 2.092 24 R HA 0.083 4.423 4.340 -0.000 0.000 0.231 24 R C 2.538 178.828 176.300 -0.017 0.000 1.119 24 R CA 1.043 57.136 56.100 -0.011 0.000 0.970 24 R CB -0.288 30.004 30.300 -0.013 0.000 0.864 24 R HN 0.420 nan 8.270 nan 0.000 0.440 25 I N 0.110 120.648 120.570 -0.053 0.000 2.500 25 I HA -0.160 4.009 4.170 -0.000 0.000 0.252 25 I C 2.398 178.490 176.117 -0.043 0.000 1.142 25 I CA 0.901 62.129 61.300 -0.120 0.000 1.451 25 I CB -0.202 37.538 38.000 -0.434 0.000 1.093 25 I HN 0.220 nan 8.210 nan 0.000 0.430 26 E N 1.715 121.908 120.200 -0.012 0.000 2.106 26 E HA -0.201 4.149 4.350 -0.000 0.000 0.192 26 E C 1.989 178.589 176.600 0.000 0.000 0.984 26 E CA 1.049 57.463 56.400 0.024 0.000 0.806 26 E CB 0.204 29.930 29.700 0.042 0.000 0.750 26 E HN 0.367 nan 8.360 nan 0.000 0.458 27 K N 0.263 120.660 120.400 -0.005 0.000 2.296 27 K HA -0.084 4.236 4.320 -0.000 0.000 0.200 27 K C 1.769 178.346 176.600 -0.038 0.000 1.048 27 K CA 0.590 56.865 56.287 -0.019 0.000 0.966 27 K CB 0.051 32.544 32.500 -0.013 0.000 0.754 27 K HN -0.047 nan 8.250 nan 0.000 0.466 28 K N 1.490 121.877 120.400 -0.021 0.000 2.476 28 K HA -0.013 4.307 4.320 -0.000 0.000 0.196 28 K C -0.179 176.247 176.600 -0.290 0.000 1.025 28 K CA 0.077 56.325 56.287 -0.066 0.000 1.138 28 K CB -0.182 32.374 32.500 0.093 0.000 0.860 28 K HN 0.116 nan 8.250 nan 0.000 0.515 29 N N 0.193 118.764 118.700 -0.214 0.000 2.780 29 N HA -0.180 4.559 4.740 -0.000 0.000 0.247 29 N C -1.463 173.774 175.510 -0.456 0.000 1.076 29 N CA 0.098 52.981 53.050 -0.277 0.000 0.688 29 N CB -0.941 37.378 38.487 -0.280 0.000 0.957 29 N HN 0.075 nan 8.380 nan 0.000 0.551 30 F N 0.690 120.596 119.950 -0.074 0.000 2.480 30 F HA 0.497 5.024 4.527 -0.000 0.000 0.329 30 F C 0.646 176.471 175.800 0.042 0.000 1.091 30 F CA -0.620 57.344 58.000 -0.059 0.000 0.972 30 F CB 1.211 40.089 39.000 -0.204 0.000 1.150 30 F HN -0.239 nan 8.300 nan 0.000 0.467 31 K N 3.458 124.050 120.400 0.318 0.000 2.182 31 K HA 0.463 4.783 4.320 -0.000 0.000 0.262 31 K C -0.558 176.228 176.600 0.310 0.000 0.957 31 K CA -0.531 55.904 56.287 0.247 0.000 0.842 31 K CB 2.214 34.791 32.500 0.129 0.000 1.099 31 K HN 0.597 nan 8.250 nan 0.000 0.438 32 I N 2.577 123.273 120.570 0.210 0.000 2.505 32 I HA -0.078 4.092 4.170 -0.000 0.000 0.287 32 I C 1.371 177.471 176.117 -0.028 0.000 1.104 32 I CA 0.064 61.373 61.300 0.016 0.000 1.387 32 I CB 0.716 38.710 38.000 -0.011 0.000 1.404 32 I HN 0.312 nan 8.210 nan 0.000 0.528 33 V N 4.872 124.729 119.914 -0.095 0.000 3.379 33 V HA 0.180 4.300 4.120 -0.000 0.000 0.249 33 V C 0.640 176.632 176.094 -0.169 0.000 1.184 33 V CA 0.968 63.212 62.300 -0.093 0.000 1.106 33 V CB 0.784 32.569 31.823 -0.063 0.000 0.826 33 V HN 0.742 nan 8.190 nan 0.000 0.465 34 S N 0.155 115.679 115.700 -0.293 0.000 2.556 34 S HA 0.731 5.201 4.470 -0.000 0.000 0.271 34 S C -0.982 173.449 174.600 -0.283 0.000 1.135 34 S CA -0.410 57.569 58.200 -0.368 0.000 0.858 34 S CB 2.144 64.865 63.200 -0.799 0.000 1.114 34 S HN 0.309 nan 8.310 nan 0.000 0.468 35 M N 2.798 122.413 119.600 0.026 0.000 2.294 35 M HA 0.472 4.952 4.480 -0.000 0.000 0.280 35 M C -2.416 174.051 176.300 0.278 0.000 1.085 35 M CA -0.324 55.086 55.300 0.183 0.000 0.969 35 M CB 1.381 34.006 32.600 0.040 0.000 1.770 35 M HN 0.542 nan 8.290 nan 0.000 0.485 36 K N 3.628 124.203 120.400 0.293 0.000 2.316 36 K HA 0.554 4.874 4.320 -0.000 0.000 0.251 36 K C -1.791 174.805 176.600 -0.006 0.000 0.934 36 K CA -0.596 55.696 56.287 0.008 0.000 0.802 36 K CB 2.839 35.186 32.500 -0.255 0.000 1.171 36 K HN 0.590 nan 8.250 nan 0.000 0.426 37 F N 2.721 122.516 119.950 -0.258 0.000 2.411 37 F HA 0.462 4.989 4.527 -0.000 0.000 0.352 37 F C -1.547 174.061 175.800 -0.320 0.000 1.123 37 F CA -0.654 57.262 58.000 -0.139 0.000 1.044 37 F CB 0.716 39.694 39.000 -0.036 0.000 1.135 37 F HN 0.458 nan 8.300 nan 0.000 0.461 38 W N 5.246 126.084 121.300 -0.770 0.000 2.471 38 W HA 0.391 5.051 4.660 -0.000 0.000 0.318 38 W C 1.010 176.889 176.519 -1.068 0.000 1.034 38 W CA -0.704 56.231 57.345 -0.684 0.000 1.224 38 W CB 1.505 30.760 29.460 -0.342 0.000 1.335 38 W HN 0.612 nan 8.180 nan 0.000 0.452 39 S N 1.322 116.646 115.700 -0.627 0.000 2.370 39 S HA -0.175 4.295 4.470 -0.000 0.000 0.226 39 S C 0.579 175.007 174.600 -0.286 0.000 1.033 39 S CA 0.949 58.888 58.200 -0.436 0.000 1.011 39 S CB -0.021 63.098 63.200 -0.134 0.000 0.852 39 S HN 0.490 nan 8.310 nan 0.000 0.457 40 K N 0.966 121.279 120.400 -0.145 0.000 2.668 40 K HA 0.571 4.891 4.320 -0.000 0.000 0.246 40 K C -1.172 175.384 176.600 -0.075 0.000 0.976 40 K CA -0.487 55.726 56.287 -0.123 0.000 0.902 40 K CB 1.512 33.957 32.500 -0.091 0.000 1.172 40 K HN 0.246 nan 8.250 nan 0.000 0.452 41 A N 5.119 127.833 122.820 -0.176 0.000 2.548 41 A HA 0.236 4.556 4.320 -0.000 0.000 0.247 41 A C -2.222 175.198 177.584 -0.273 0.000 1.067 41 A CA -0.801 51.023 52.037 -0.355 0.000 0.757 41 A CB -0.463 18.288 19.000 -0.416 0.000 0.996 41 A HN 0.492 nan 8.150 nan 0.000 0.504 42 P HA -0.005 nan 4.420 nan 0.000 0.261 42 P C 0.933 178.096 177.300 -0.228 0.000 1.183 42 P CA 0.114 63.089 63.100 -0.208 0.000 0.761 42 P CB 0.369 31.943 31.700 -0.211 0.000 0.785 43 R N 4.520 124.932 120.500 -0.148 0.000 2.117 43 R HA -0.249 4.090 4.340 -0.000 0.000 0.243 43 R C 1.957 178.183 176.300 -0.124 0.000 1.143 43 R CA 1.741 57.767 56.100 -0.123 0.000 0.968 43 R CB -0.404 29.849 30.300 -0.078 0.000 0.863 43 R HN 0.568 nan 8.270 nan 0.000 0.444 44 N N 0.212 118.834 118.700 -0.130 0.000 2.021 44 N HA -0.231 4.509 4.740 -0.000 0.000 0.198 44 N C 1.559 176.947 175.510 -0.203 0.000 1.041 44 N CA 1.597 54.569 53.050 -0.130 0.000 0.862 44 N CB -0.023 38.386 38.487 -0.130 0.000 1.048 44 N HN 0.091 nan 8.380 nan 0.000 0.427 45 L N 1.317 122.325 121.223 -0.358 0.000 2.131 45 L HA -0.094 4.246 4.340 -0.000 0.000 0.210 45 L C 2.241 178.819 176.870 -0.486 0.000 1.092 45 L CA 0.900 55.365 54.840 -0.625 0.000 0.759 45 L CB -0.826 40.586 42.059 -1.079 0.000 0.903 45 L HN 0.351 nan 8.230 nan 0.000 0.435 46 I N -0.632 119.790 120.570 -0.247 0.000 2.315 46 I HA -0.212 3.958 4.170 -0.000 0.000 0.248 46 I C 2.420 178.600 176.117 0.104 0.000 1.117 46 I CA 1.040 62.337 61.300 -0.005 0.000 1.404 46 I CB -0.929 37.059 38.000 -0.019 0.000 1.071 46 I HN 0.377 nan 8.210 nan 0.000 0.419 47 E N 0.246 120.481 120.200 0.060 0.000 2.106 47 E HA -0.213 4.137 4.350 -0.000 0.000 0.192 47 E C 2.200 178.928 176.600 0.212 0.000 0.984 47 E CA 0.927 57.470 56.400 0.239 0.000 0.806 47 E CB 0.030 29.862 29.700 0.220 0.000 0.750 47 E HN 0.539 nan 8.360 nan 0.000 0.458 48 Q N -0.380 119.440 119.800 0.034 0.000 1.993 48 Q HA -0.236 4.104 4.340 -0.000 0.000 0.202 48 Q C 2.137 178.145 176.000 0.012 0.000 0.984 48 Q CA 1.732 57.525 55.803 -0.018 0.000 0.837 48 Q CB -0.364 28.290 28.738 -0.141 0.000 0.902 48 Q HN 0.399 nan 8.270 nan 0.000 0.423 49 H N -0.549 118.446 119.070 -0.125 0.000 2.362 49 H HA -0.200 4.356 4.556 -0.000 0.000 0.294 49 H C 0.347 175.555 175.328 -0.201 0.000 1.113 49 H CA 1.776 57.732 56.048 -0.154 0.000 1.253 49 H CB 0.016 29.719 29.762 -0.098 0.000 1.363 49 H HN 0.258 nan 8.280 nan 0.000 0.494 50 Y N 0.658 121.107 120.300 0.249 0.000 2.801 50 Y HA 0.108 4.658 4.550 -0.000 0.000 0.318 50 Y C 1.505 177.663 175.900 0.431 0.000 1.073 50 Y CA -0.441 57.849 58.100 0.317 0.000 1.360 50 Y CB 0.232 38.831 38.460 0.231 0.000 1.220 50 Y HN 0.318 nan 8.280 nan 0.000 0.536 51 K N -0.901 119.691 120.400 0.320 0.000 2.152 51 K HA -0.230 4.090 4.320 -0.000 0.000 0.206 51 K C 1.197 177.869 176.600 0.121 0.000 1.048 51 K CA 1.889 58.282 56.287 0.178 0.000 0.933 51 K CB -0.006 32.529 32.500 0.058 0.000 0.721 51 K HN 0.217 nan 8.250 nan 0.000 0.447 52 E N 0.893 121.200 120.200 0.179 0.000 2.118 52 E HA -0.138 4.212 4.350 -0.000 0.000 0.195 52 E C 1.611 178.192 176.600 -0.032 0.000 0.992 52 E CA 1.269 57.688 56.400 0.031 0.000 0.804 52 E CB -0.081 29.594 29.700 -0.041 0.000 0.741 52 E HN 0.522 nan 8.360 nan 0.000 0.458 53 H N -0.745 118.425 119.070 0.167 0.000 2.539 53 H HA 0.098 4.654 4.556 -0.000 0.000 0.267 53 H C 1.964 177.225 175.328 -0.110 0.000 0.982 53 H CA 0.753 56.885 56.048 0.139 0.000 1.146 53 H CB 0.200 30.200 29.762 0.397 0.000 1.382 53 H HN 0.180 nan 8.280 nan 0.000 0.577 54 S N 1.149 116.629 115.700 -0.365 0.000 2.400 54 S HA -0.234 4.235 4.470 -0.000 0.000 0.234 54 S C 1.793 176.051 174.600 -0.571 0.000 1.049 54 S CA 1.442 58.989 58.200 -1.089 0.000 1.039 54 S CB 0.019 62.790 63.200 -0.715 0.000 0.856 54 S HN 0.270 nan 8.310 nan 0.000 0.465 55 E N 1.631 121.649 120.200 -0.303 0.000 2.014 55 E HA 0.126 4.476 4.350 -0.000 0.000 0.190 55 E C 0.891 177.379 176.600 -0.187 0.000 0.980 55 E CA 0.463 56.741 56.400 -0.203 0.000 0.807 55 E CB -0.624 28.989 29.700 -0.145 0.000 0.770 55 E HN 0.632 nan 8.360 nan 0.000 0.451 56 Q N 0.852 120.529 119.800 -0.206 0.000 2.375 56 Q HA -0.089 4.251 4.340 -0.000 0.000 0.344 56 Q C 1.470 177.238 176.000 -0.385 0.000 1.169 56 Q CA 0.848 56.472 55.803 -0.299 0.000 1.035 56 Q CB 0.191 28.668 28.738 -0.434 0.000 1.222 56 Q HN 0.304 nan 8.270 nan 0.000 0.412 57 S N 1.724 117.256 115.700 -0.281 0.000 2.356 57 S HA -0.241 4.229 4.470 -0.000 0.000 0.223 57 S C 1.746 176.293 174.600 -0.089 0.000 1.032 57 S CA 1.756 59.884 58.200 -0.121 0.000 1.005 57 S CB -0.744 62.454 63.200 -0.003 0.000 0.867 57 S HN 0.713 nan 8.310 nan 0.000 0.449 58 Y N 0.147 120.506 120.300 0.097 0.000 2.569 58 Y HA 0.183 4.733 4.550 -0.000 0.000 0.293 58 Y C 1.845 177.789 175.900 0.072 0.000 1.144 58 Y CA -0.405 57.731 58.100 0.061 0.000 1.321 58 Y CB -1.332 37.141 38.460 0.021 0.000 0.982 58 Y HN 0.243 nan 8.280 nan 0.000 0.558 59 F N 2.691 122.548 119.950 -0.154 0.000 2.244 59 F HA -0.356 4.171 4.527 -0.000 0.000 0.301 59 F C 1.484 177.300 175.800 0.027 0.000 1.050 59 F CA 2.006 59.984 58.000 -0.036 0.000 1.345 59 F CB -0.199 38.748 39.000 -0.088 0.000 1.070 59 F HN 0.201 nan 8.300 nan 0.000 0.519 60 N N -0.144 118.580 118.700 0.040 0.000 2.336 60 N HA -0.103 4.637 4.740 -0.000 0.000 0.177 60 N C 1.284 176.763 175.510 -0.052 0.000 1.018 60 N CA 1.197 54.231 53.050 -0.025 0.000 0.878 60 N CB -0.635 37.884 38.487 0.054 0.000 0.997 60 N HN 0.308 nan 8.380 nan 0.000 0.433 61 D N 1.314 121.716 120.400 0.004 0.000 2.144 61 D HA -0.078 4.562 4.640 -0.000 0.000 0.200 61 D C 2.079 178.371 176.300 -0.014 0.000 0.978 61 D CA 0.297 54.300 54.000 0.005 0.000 0.833 61 D CB -0.241 40.570 40.800 0.020 0.000 0.961 61 D HN 0.102 nan 8.370 nan 0.000 0.470 62 L N 0.686 121.874 121.223 -0.059 0.000 1.994 62 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 62 L C 2.192 178.963 176.870 -0.164 0.000 1.071 62 L CA 1.715 56.472 54.840 -0.137 0.000 0.745 62 L CB -0.784 41.113 42.059 -0.270 0.000 0.892 62 L HN 0.038 nan 8.230 nan 0.000 0.431 63 C N 0.092 119.206 119.300 -0.309 0.000 2.425 63 C HA -0.138 4.322 4.460 -0.000 0.000 0.277 63 C C 2.360 177.265 174.990 -0.142 0.000 1.280 63 C CA 0.823 59.674 59.018 -0.279 0.000 1.744 63 C CB -1.207 26.286 27.740 -0.413 0.000 1.989 63 C HN 0.615 nan 8.230 nan 0.000 0.491 64 D N -0.092 120.257 120.400 -0.085 0.000 2.117 64 D HA -0.119 4.521 4.640 -0.000 0.000 0.197 64 D C 1.748 178.049 176.300 0.003 0.000 0.987 64 D CA 1.061 55.040 54.000 -0.034 0.000 0.829 64 D CB -0.541 40.258 40.800 -0.003 0.000 0.961 64 D HN 0.584 nan 8.370 nan 0.000 0.460 65 F N 0.887 120.775 119.950 -0.104 0.000 2.146 65 F HA -0.170 4.357 4.527 -0.000 0.000 0.298 65 F C 2.068 177.820 175.800 -0.080 0.000 1.096 65 F CA 0.991 58.939 58.000 -0.086 0.000 1.275 65 F CB -0.023 38.920 39.000 -0.095 0.000 1.008 65 F HN -0.208 nan 8.300 nan 0.000 0.480 66 M N -0.212 119.181 119.600 -0.345 0.000 2.539 66 M HA -0.065 4.415 4.480 -0.000 0.000 0.261 66 M C 1.530 177.628 176.300 -0.337 0.000 1.069 66 M CA 0.704 55.760 55.300 -0.406 0.000 1.081 66 M CB -0.852 31.661 32.600 -0.145 0.000 1.412 66 M HN 0.199 nan 8.290 nan 0.000 0.482 67 V N -0.376 119.378 119.914 -0.265 0.000 3.346 67 V HA 0.047 4.167 4.120 -0.000 0.000 0.309 67 V C 1.644 177.631 176.094 -0.178 0.000 1.457 67 V CA 0.763 62.942 62.300 -0.201 0.000 1.069 67 V CB 0.184 31.919 31.823 -0.146 0.000 0.944 67 V HN 0.504 nan 8.190 nan 0.000 0.449 68 S N -0.750 114.826 115.700 -0.207 0.000 2.558 68 S HA 0.406 4.876 4.470 -0.000 0.000 0.217 68 S C 0.825 175.340 174.600 -0.141 0.000 0.975 68 S CA 0.474 58.595 58.200 -0.132 0.000 0.912 68 S CB 0.546 63.710 63.200 -0.059 0.000 0.776 68 S HN 0.671 nan 8.310 nan 0.000 0.526 69 G N 0.559 109.229 108.800 -0.217 0.000 2.645 69 G HA2 0.599 4.559 3.960 -0.000 0.000 0.292 69 G HA3 0.599 4.559 3.960 -0.000 0.000 0.292 69 G C -3.538 171.160 174.900 -0.336 0.000 1.415 69 G CA -1.470 43.502 45.100 -0.213 0.000 0.785 69 G HN 0.039 nan 8.290 nan 0.000 0.483 70 P HA 0.490 nan 4.420 nan 0.000 0.271 70 P C -0.445 176.396 177.300 -0.765 0.000 1.244 70 P CA -0.115 62.480 63.100 -0.843 0.000 0.793 70 P CB 0.838 31.732 31.700 -1.343 0.000 0.984 71 I N 0.210 120.438 120.570 -0.570 0.000 2.918 71 I HA 0.384 4.554 4.170 -0.000 0.000 0.301 71 I C -0.787 175.401 176.117 0.118 0.000 1.312 71 I CA -0.731 60.496 61.300 -0.121 0.000 1.007 71 I CB 2.179 40.052 38.000 -0.212 0.000 1.281 71 I HN 0.138 nan 8.210 nan 0.000 0.440 72 I N 3.383 124.098 120.570 0.241 0.000 2.466 72 I HA 0.278 4.448 4.170 -0.000 0.000 0.289 72 I C -0.387 175.761 176.117 0.052 0.000 1.026 72 I CA -0.399 61.055 61.300 0.256 0.000 1.078 72 I CB 2.279 40.482 38.000 0.339 0.000 1.249 72 I HN 0.506 nan 8.210 nan 0.000 0.429 73 S N 7.203 122.944 115.700 0.069 0.000 2.437 73 S HA 0.779 5.249 4.470 -0.000 0.000 0.305 73 S C -0.670 174.057 174.600 0.211 0.000 1.109 73 S CA -0.662 57.511 58.200 -0.045 0.000 1.099 73 S CB 1.170 64.226 63.200 -0.241 0.000 1.004 73 S HN 0.442 nan 8.310 nan 0.000 0.475 74 I N 2.368 122.965 120.570 0.046 0.000 2.498 74 I HA 0.390 4.560 4.170 -0.000 0.000 0.290 74 I C -0.951 174.999 176.117 -0.279 0.000 1.032 74 I CA -1.294 59.900 61.300 -0.178 0.000 1.073 74 I CB 2.213 39.933 38.000 -0.467 0.000 1.251 74 I HN 0.360 nan 8.210 nan 0.000 0.426 75 V N 6.363 126.012 119.914 -0.442 0.000 2.364 75 V HA 0.300 4.420 4.120 -0.000 0.000 0.272 75 V C -0.523 175.367 176.094 -0.340 0.000 1.036 75 V CA -0.378 61.703 62.300 -0.364 0.000 0.880 75 V CB 0.413 31.946 31.823 -0.483 0.000 0.991 75 V HN 0.453 nan 8.190 nan 0.000 0.460 76 Y N 2.919 123.181 120.300 -0.064 0.000 2.376 76 Y HA 0.560 5.110 4.550 -0.000 0.000 0.325 76 Y C 0.483 176.381 175.900 -0.004 0.000 1.199 76 Y CA -0.386 57.693 58.100 -0.034 0.000 1.206 76 Y CB 1.656 40.066 38.460 -0.083 0.000 1.229 76 Y HN 0.599 nan 8.280 nan 0.000 0.480 77 E N 1.001 121.370 120.200 0.282 0.000 2.293 77 E HA 0.690 5.040 4.350 -0.000 0.000 0.270 77 E C -0.945 175.857 176.600 0.336 0.000 0.879 77 E CA -0.660 55.869 56.400 0.216 0.000 0.756 77 E CB 2.025 31.801 29.700 0.126 0.000 1.208 77 E HN 0.852 nan 8.360 nan 0.000 0.428 78 G N 1.309 110.295 108.800 0.310 0.000 2.328 78 G HA2 0.094 4.054 3.960 -0.000 0.000 0.299 78 G HA3 0.094 4.054 3.960 -0.000 0.000 0.299 78 G C -1.016 174.053 174.900 0.282 0.000 1.435 78 G CA -0.772 44.517 45.100 0.315 0.000 0.865 78 G HN 0.401 nan 8.290 nan 0.000 0.601 79 T N 0.903 115.547 114.554 0.150 0.000 2.871 79 T HA 0.323 4.673 4.350 -0.000 0.000 0.296 79 T C 0.759 175.579 174.700 0.201 0.000 0.998 79 T CA 1.741 63.912 62.100 0.119 0.000 1.162 79 T CB 0.595 69.486 68.868 0.038 0.000 0.947 79 T HN 1.136 nan 8.240 nan 0.000 0.536 80 D N 1.359 121.842 120.400 0.138 0.000 2.837 80 D HA -0.258 4.382 4.640 -0.000 0.000 0.230 80 D C 1.254 177.627 176.300 0.121 0.000 1.152 80 D CA 0.857 54.925 54.000 0.114 0.000 0.736 80 D CB -1.019 39.841 40.800 0.100 0.000 1.084 80 D HN 0.720 nan 8.370 nan 0.000 0.429 81 A N -0.349 122.551 122.820 0.134 0.000 1.948 81 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 81 A C 2.418 179.887 177.584 -0.190 0.000 1.177 81 A CA 1.582 53.566 52.037 -0.087 0.000 0.636 81 A CB -0.424 18.543 19.000 -0.055 0.000 0.815 81 A HN 0.565 nan 8.150 nan 0.000 0.449 82 I N -0.905 119.625 120.570 -0.067 0.000 2.179 82 I HA -0.209 3.960 4.170 -0.000 0.000 0.242 82 I C 2.899 178.977 176.117 -0.066 0.000 1.088 82 I CA 1.687 62.951 61.300 -0.060 0.000 1.357 82 I CB -0.182 37.809 38.000 -0.014 0.000 1.051 82 I HN 0.470 nan 8.210 nan 0.000 0.409 83 S N 0.380 116.060 115.700 -0.034 0.000 2.377 83 S HA -0.104 4.366 4.470 -0.000 0.000 0.223 83 S C 2.119 176.700 174.600 -0.031 0.000 1.030 83 S CA 0.785 58.972 58.200 -0.022 0.000 0.970 83 S CB -0.004 63.199 63.200 0.005 0.000 0.830 83 S HN 0.174 nan 8.310 nan 0.000 0.473 84 K N 1.370 121.757 120.400 -0.022 0.000 2.026 84 K HA 0.038 4.358 4.320 -0.000 0.000 0.208 84 K C 2.084 178.621 176.600 -0.105 0.000 1.048 84 K CA 1.430 57.721 56.287 0.008 0.000 0.929 84 K CB -0.836 31.788 32.500 0.208 0.000 0.713 84 K HN 0.485 nan 8.250 nan 0.000 0.439 85 I N 0.714 121.107 120.570 -0.295 0.000 2.315 85 I HA -0.206 3.963 4.170 -0.000 0.000 0.248 85 I C 2.664 178.680 176.117 -0.168 0.000 1.117 85 I CA 0.645 61.751 61.300 -0.323 0.000 1.404 85 I CB -0.176 37.541 38.000 -0.472 0.000 1.071 85 I HN 0.134 nan 8.210 nan 0.000 0.419 86 R N 0.920 121.341 120.500 -0.132 0.000 2.112 86 R HA -0.241 4.099 4.340 -0.000 0.000 0.242 86 R C 2.353 178.619 176.300 -0.057 0.000 1.137 86 R CA 1.812 57.861 56.100 -0.085 0.000 0.944 86 R CB -0.582 29.682 30.300 -0.060 0.000 0.857 86 R HN 0.217 nan 8.270 nan 0.000 0.435 87 R N 0.186 120.659 120.500 -0.044 0.000 2.115 87 R HA -0.076 4.264 4.340 -0.000 0.000 0.230 87 R C 2.205 178.492 176.300 -0.021 0.000 1.111 87 R CA 0.779 56.866 56.100 -0.021 0.000 0.976 87 R CB -0.469 29.828 30.300 -0.005 0.000 0.870 87 R HN 0.087 nan 8.270 nan 0.000 0.445 88 L N 0.773 121.975 121.223 -0.036 0.000 2.056 88 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 88 L C 2.367 179.217 176.870 -0.033 0.000 1.078 88 L CA 1.846 56.666 54.840 -0.033 0.000 0.749 88 L CB -0.695 41.332 42.059 -0.053 0.000 0.901 88 L HN 0.328 nan 8.230 nan 0.000 0.433 89 Q N -0.504 119.270 119.800 -0.044 0.000 2.135 89 Q HA -0.084 4.256 4.340 -0.000 0.000 0.204 89 Q C 1.415 177.408 176.000 -0.013 0.000 0.981 89 Q CA 1.240 57.026 55.803 -0.029 0.000 0.856 89 Q CB -0.279 28.435 28.738 -0.040 0.000 0.902 89 Q HN 0.553 nan 8.270 nan 0.000 0.425 90 G N 1.436 110.227 108.800 -0.014 0.000 2.602 90 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.306 90 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.306 90 G C -0.160 174.741 174.900 0.002 0.000 1.301 90 G CA 0.499 45.596 45.100 -0.005 0.000 0.974 90 G HN 0.860 nan 8.290 nan 0.000 0.547 91 N N -2.740 115.962 118.700 0.003 0.000 2.934 91 N HA 0.501 5.241 4.740 -0.000 0.000 0.253 91 N C 0.599 176.110 175.510 0.001 0.000 1.466 91 N CA -0.300 52.753 53.050 0.005 0.000 0.858 91 N CB 0.200 38.692 38.487 0.008 0.000 1.459 91 N HN 0.507 nan 8.380 nan 0.000 0.532 92 I N 0.009 120.578 120.570 -0.002 0.000 2.502 92 I HA -0.077 4.093 4.170 -0.000 0.000 0.258 92 I C 1.514 177.628 176.117 -0.005 0.000 1.172 92 I CA 1.117 62.413 61.300 -0.007 0.000 1.430 92 I CB -0.855 37.136 38.000 -0.015 0.000 1.086 92 I HN 0.595 nan 8.210 nan 0.000 0.440 93 L N -1.404 119.818 121.223 -0.003 0.000 2.463 93 L HA 0.083 4.423 4.340 -0.000 0.000 0.219 93 L C 0.571 177.440 176.870 -0.001 0.000 1.088 93 L CA 0.283 55.122 54.840 -0.002 0.000 0.849 93 L CB -0.329 41.730 42.059 -0.001 0.000 1.012 93 L HN -0.067 nan 8.230 nan 0.000 0.468 94 T N 2.363 116.917 114.554 -0.000 0.000 2.910 94 T HA 0.304 4.654 4.350 -0.000 0.000 0.323 94 T C -2.404 172.296 174.700 -0.000 0.000 1.091 94 T CA -1.230 60.870 62.100 0.000 0.000 0.960 94 T CB 0.878 69.747 68.868 0.001 0.000 1.024 94 T HN -0.149 nan 8.240 nan 0.000 0.509 95 P HA 0.356 nan 4.420 nan 0.000 0.271 95 P C 1.136 178.436 177.300 -0.001 0.000 1.218 95 P CA 0.559 63.658 63.100 -0.001 0.000 0.780 95 P CB 0.663 32.362 31.700 -0.001 0.000 0.901 96 G N 0.790 109.589 108.800 -0.001 0.000 2.284 96 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.216 96 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.216 96 G C 0.399 175.298 174.900 -0.002 0.000 1.009 96 G CA 0.284 45.384 45.100 -0.001 0.000 0.625 96 G HN 0.842 nan 8.290 nan 0.000 0.501 97 T N -0.792 113.761 114.554 -0.002 0.000 2.862 97 T HA 0.722 5.071 4.350 -0.000 0.000 0.276 97 T C 1.755 176.452 174.700 -0.004 0.000 0.974 97 T CA -0.090 62.007 62.100 -0.004 0.000 0.966 97 T CB 1.490 70.355 68.868 -0.004 0.000 1.072 97 T HN 0.290 nan 8.240 nan 0.000 0.538 98 I N 0.206 120.772 120.570 -0.006 0.000 2.226 98 I HA -0.118 4.051 4.170 -0.000 0.000 0.245 98 I C 3.088 179.207 176.117 0.003 0.000 1.100 98 I CA 1.251 62.549 61.300 -0.003 0.000 1.374 98 I CB -0.362 37.636 38.000 -0.004 0.000 1.057 98 I HN 0.640 nan 8.210 nan 0.000 0.413 99 R N 0.600 121.103 120.500 0.004 0.000 2.115 99 R HA -0.039 4.301 4.340 -0.000 0.000 0.226 99 R C 2.412 178.713 176.300 0.002 0.000 1.100 99 R CA 1.162 57.266 56.100 0.006 0.000 0.980 99 R CB -0.483 29.823 30.300 0.009 0.000 0.875 99 R HN 0.439 nan 8.270 nan 0.000 0.445 100 G N 0.810 109.610 108.800 0.000 0.000 2.422 100 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.218 100 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.218 100 G C 0.769 175.668 174.900 -0.001 0.000 1.140 100 G CA 0.743 45.842 45.100 -0.001 0.000 0.775 100 G HN 0.212 nan 8.290 nan 0.000 0.545 101 D N -0.214 120.185 120.400 -0.001 0.000 2.327 101 D HA 0.115 4.755 4.640 -0.000 0.000 0.205 101 D C 2.206 178.506 176.300 -0.000 0.000 0.989 101 D CA 0.402 54.402 54.000 -0.001 0.000 0.873 101 D CB 0.380 41.179 40.800 -0.002 0.000 0.955 101 D HN 0.374 nan 8.370 nan 0.000 0.515 102 L N -0.797 120.426 121.223 0.001 0.000 2.840 102 L HA 0.434 4.774 4.340 -0.000 0.000 0.249 102 L C 0.645 177.518 176.870 0.005 0.000 1.119 102 L CA -0.163 54.679 54.840 0.003 0.000 0.930 102 L CB 0.635 42.697 42.059 0.005 0.000 1.295 102 L HN -0.182 nan 8.230 nan 0.000 0.534 103 A N 0.134 122.956 122.820 0.003 0.000 2.337 103 A HA 0.633 4.953 4.320 -0.000 0.000 0.331 103 A C -0.112 177.465 177.584 -0.011 0.000 1.137 103 A CA -0.236 51.801 52.037 -0.001 0.000 0.807 103 A CB 1.190 20.192 19.000 0.003 0.000 1.250 103 A HN 0.079 nan 8.150 nan 0.000 0.468 104 N N -0.289 118.399 118.700 -0.021 0.000 2.167 104 N HA 0.157 4.897 4.740 -0.000 0.000 0.234 104 N C -1.389 174.097 175.510 -0.041 0.000 1.312 104 N CA 0.079 53.114 53.050 -0.026 0.000 0.861 104 N CB 0.573 39.047 38.487 -0.020 0.000 1.217 104 N HN 0.759 nan 8.380 nan 0.000 0.504 105 D N -0.199 120.167 120.400 -0.057 0.000 2.934 105 D HA 0.151 4.791 4.640 -0.000 0.000 0.230 105 D C 1.513 177.754 176.300 -0.099 0.000 1.204 105 D CA -0.672 53.277 54.000 -0.085 0.000 0.873 105 D CB 1.076 41.807 40.800 -0.114 0.000 1.645 105 D HN -0.037 nan 8.370 nan 0.000 0.502 106 I N 1.363 121.871 120.570 -0.103 0.000 2.700 106 I HA 0.136 4.306 4.170 -0.000 0.000 0.261 106 I C 1.061 177.082 176.117 -0.160 0.000 1.219 106 I CA 1.437 62.672 61.300 -0.108 0.000 1.463 106 I CB -1.323 36.615 38.000 -0.103 0.000 1.092 106 I HN 0.431 nan 8.210 nan 0.000 0.452 107 G N 0.910 109.580 108.800 -0.217 0.000 2.692 107 G HA2 0.015 3.975 3.960 -0.000 0.000 0.209 107 G HA3 0.015 3.975 3.960 -0.000 0.000 0.209 107 G C 0.557 175.195 174.900 -0.435 0.000 1.166 107 G CA -0.263 44.642 45.100 -0.326 0.000 0.844 107 G HN 0.475 nan 8.290 nan 0.000 0.596 108 E N 1.877 121.803 120.200 -0.458 0.000 1.892 108 E HA 0.124 4.474 4.350 -0.000 0.000 0.271 108 E C -0.241 176.297 176.600 -0.104 0.000 1.146 108 E CA -0.316 55.823 56.400 -0.435 0.000 1.096 108 E CB 0.173 29.647 29.700 -0.376 0.000 1.155 108 E HN 0.519 nan 8.360 nan 0.000 0.458 109 N N 3.384 122.079 118.700 -0.007 0.000 2.416 109 N HA 0.109 4.849 4.740 -0.000 0.000 0.267 109 N C 0.586 176.153 175.510 0.094 0.000 1.294 109 N CA -0.295 52.776 53.050 0.036 0.000 0.891 109 N CB 0.049 38.545 38.487 0.016 0.000 1.238 109 N HN 0.415 nan 8.380 nan 0.000 0.508 110 L N -1.944 119.368 121.223 0.148 0.000 3.015 110 L HA -0.274 4.066 4.340 -0.000 0.000 0.389 110 L C 0.084 177.026 176.870 0.119 0.000 0.737 110 L CA 1.767 56.682 54.840 0.125 0.000 3.213 110 L CB -1.069 41.032 42.059 0.070 0.000 0.600 110 L HN 0.469 nan 8.230 nan 0.000 0.774 111 I N -1.271 119.370 120.570 0.119 0.000 2.752 111 I HA 0.469 4.639 4.170 -0.000 0.000 0.295 111 I C -0.864 175.349 176.117 0.161 0.000 1.219 111 I CA -0.650 60.717 61.300 0.113 0.000 1.030 111 I CB 2.098 40.137 38.000 0.064 0.000 1.259 111 I HN 0.177 nan 8.210 nan 0.000 0.423 112 H N 6.127 125.240 119.070 0.072 0.000 2.469 112 H HA 0.838 5.394 4.556 -0.000 0.000 0.342 112 H C -1.265 174.113 175.328 0.083 0.000 1.115 112 H CA -0.227 55.883 56.048 0.103 0.000 1.204 112 H CB 1.810 31.649 29.762 0.128 0.000 1.492 112 H HN 0.719 nan 8.280 nan 0.000 0.499 113 A N 3.657 126.112 122.820 -0.608 0.000 2.356 113 A HA 0.478 4.798 4.320 -0.000 0.000 0.310 113 A C -0.403 176.843 177.584 -0.564 0.000 1.075 113 A CA -0.782 51.008 52.037 -0.412 0.000 0.746 113 A CB 0.997 19.885 19.000 -0.188 0.000 1.221 113 A HN 0.808 nan 8.150 nan 0.000 0.443 114 S N 1.313 116.893 115.700 -0.200 0.000 2.571 114 S HA 0.090 4.560 4.470 -0.000 0.000 0.298 114 S C 0.506 175.073 174.600 -0.056 0.000 1.280 114 S CA 0.944 59.132 58.200 -0.019 0.000 1.052 114 S CB 0.324 63.565 63.200 0.067 0.000 0.799 114 S HN 0.826 nan 8.310 nan 0.000 0.501 115 D N -0.896 119.506 120.400 0.003 0.000 2.462 115 D HA 0.210 4.850 4.640 -0.000 0.000 0.221 115 D C 0.086 176.398 176.300 0.019 0.000 1.173 115 D CA -0.265 53.738 54.000 0.005 0.000 0.831 115 D CB -0.110 40.708 40.800 0.031 0.000 1.001 115 D HN 0.431 nan 8.370 nan 0.000 0.499 116 S N -1.441 114.273 115.700 0.023 0.000 2.611 116 S HA 0.176 4.646 4.470 -0.000 0.000 0.270 116 S C 0.355 174.972 174.600 0.027 0.000 1.131 116 S CA -0.809 57.406 58.200 0.025 0.000 0.826 116 S CB 0.811 64.028 63.200 0.029 0.000 1.095 116 S HN -0.075 nan 8.310 nan 0.000 0.461 117 E N 0.733 120.948 120.200 0.025 0.000 2.153 117 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 117 E C 0.527 177.146 176.600 0.031 0.000 0.988 117 E CA 1.307 57.723 56.400 0.027 0.000 0.811 117 E CB -0.224 29.491 29.700 0.024 0.000 0.746 117 E HN 0.618 nan 8.360 nan 0.000 0.466 118 D N 0.759 121.175 120.400 0.028 0.000 2.097 118 D HA -0.060 4.579 4.640 -0.000 0.000 0.197 118 D C 2.113 178.431 176.300 0.031 0.000 0.984 118 D CA 1.059 55.075 54.000 0.026 0.000 0.826 118 D CB -0.151 40.661 40.800 0.021 0.000 0.973 118 D HN -0.014 nan 8.370 nan 0.000 0.460 119 S N 0.622 116.344 115.700 0.036 0.000 2.402 119 S HA -0.093 4.377 4.470 -0.000 0.000 0.229 119 S C 2.035 176.671 174.600 0.061 0.000 1.021 119 S CA 0.944 59.168 58.200 0.041 0.000 0.974 119 S CB -0.152 63.083 63.200 0.057 0.000 0.800 119 S HN 0.345 nan 8.310 nan 0.000 0.484 120 A N 2.116 124.974 122.820 0.064 0.000 1.835 120 A HA -0.071 4.249 4.320 -0.000 0.000 0.215 120 A C 2.466 180.104 177.584 0.091 0.000 1.199 120 A CA 1.934 54.020 52.037 0.081 0.000 0.615 120 A CB -1.302 17.733 19.000 0.059 0.000 0.838 120 A HN 0.421 nan 8.150 nan 0.000 0.444 121 V N -0.191 119.764 119.914 0.068 0.000 2.287 121 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 121 V C 2.268 178.409 176.094 0.078 0.000 1.053 121 V CA 2.602 64.944 62.300 0.070 0.000 1.027 121 V CB -1.282 30.571 31.823 0.050 0.000 0.646 121 V HN 0.570 nan 8.190 nan 0.000 0.447 122 D N 0.823 121.258 120.400 0.058 0.000 2.103 122 D HA -0.227 4.412 4.640 -0.000 0.000 0.190 122 D C 2.173 178.512 176.300 0.065 0.000 0.997 122 D CA 2.244 56.269 54.000 0.042 0.000 0.833 122 D CB -0.296 40.514 40.800 0.015 0.000 0.961 122 D HN 0.668 nan 8.370 nan 0.000 0.447 123 E N -0.445 119.810 120.200 0.092 0.000 2.153 123 E HA -0.099 4.251 4.350 -0.000 0.000 0.194 123 E C 2.402 179.230 176.600 0.380 0.000 0.988 123 E CA 0.423 56.941 56.400 0.196 0.000 0.811 123 E CB -0.001 29.811 29.700 0.185 0.000 0.746 123 E HN 0.446 nan 8.360 nan 0.000 0.466 124 I N 1.073 121.820 120.570 0.296 0.000 2.394 124 I HA -0.239 3.931 4.170 -0.000 0.000 0.251 124 I C 2.651 178.978 176.117 0.350 0.000 1.136 124 I CA 1.136 62.654 61.300 0.363 0.000 1.425 124 I CB -0.294 37.836 38.000 0.216 0.000 1.079 124 I HN 0.140 nan 8.210 nan 0.000 0.425 125 S N 1.118 116.939 115.700 0.201 0.000 2.414 125 S HA -0.056 4.414 4.470 -0.000 0.000 0.227 125 S C 2.001 176.642 174.600 0.068 0.000 1.022 125 S CA 0.505 58.784 58.200 0.132 0.000 0.958 125 S CB -0.551 62.693 63.200 0.073 0.000 0.797 125 S HN 0.377 nan 8.310 nan 0.000 0.493 126 I N -0.315 120.261 120.570 0.010 0.000 2.127 126 I HA -0.157 4.012 4.170 -0.000 0.000 0.241 126 I C 2.231 178.161 176.117 -0.313 0.000 1.075 126 I CA 1.702 62.874 61.300 -0.213 0.000 1.334 126 I CB -0.424 37.366 38.000 -0.349 0.000 1.040 126 I HN 0.390 nan 8.210 nan 0.000 0.405 127 W N -0.505 120.819 121.300 0.040 0.000 2.737 127 W HA 0.120 4.780 4.660 -0.000 0.000 0.262 127 W C 0.168 176.421 176.519 -0.444 0.000 1.282 127 W CA -0.157 57.102 57.345 -0.142 0.000 1.386 127 W CB 0.142 29.550 29.460 -0.087 0.000 1.099 127 W HN -0.143 nan 8.180 nan 0.000 0.621 128 F N 1.038 121.154 119.950 0.277 0.000 2.810 128 F HA 0.357 4.883 4.527 -0.000 0.000 0.373 128 F C -2.414 173.454 175.800 0.114 0.000 1.174 128 F CA -2.146 55.968 58.000 0.189 0.000 1.141 128 F CB 0.583 39.685 39.000 0.169 0.000 1.420 128 F HN -0.370 nan 8.300 nan 0.000 0.518 129 P HA 0.000 nan 4.420 nan 0.000 0.216 129 P CA 0.000 63.169 63.100 0.116 0.000 0.800 129 P CB 0.000 31.734 31.700 0.057 0.000 0.726