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 3fcw_1_B DATA FIRST_RESID 1 DATA SEQUENCE LQRTLVLIKP DAFERSLVAE IMGRIEKKNF KIVSMKFWSK APRNLIEQHY DATA SEQUENCE KEHSEQSYFN DLCDFMVSGP IISIVYEGTD AISKIRRLQG NILTPGTIRG DATA SEQUENCE DLANDIRENL IHASDSEDSA VDEISIWF 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 0.000 176.911 176.870 0.068 0.000 1.165 1 L CA 0.000 54.878 54.840 0.064 0.000 0.813 1 L CB 0.000 42.087 42.059 0.046 0.000 0.961 2 Q N 2.561 122.413 119.800 0.085 0.000 2.171 2 Q HA 0.661 5.001 4.340 -0.000 0.000 0.217 2 Q C -0.539 175.505 176.000 0.074 0.000 0.995 2 Q CA -0.956 54.888 55.803 0.068 0.000 0.979 2 Q CB 1.373 30.144 28.738 0.056 0.000 1.152 2 Q HN 0.356 nan 8.270 nan 0.000 0.525 3 R N 0.091 120.624 120.500 0.054 0.000 2.670 3 R HA 0.584 4.924 4.340 -0.000 0.000 0.289 3 R C -0.943 175.384 176.300 0.044 0.000 0.965 3 R CA -0.419 55.712 56.100 0.051 0.000 0.899 3 R CB 2.257 32.577 30.300 0.033 0.000 1.173 3 R HN 0.586 nan 8.270 nan 0.000 0.456 4 T N 1.515 116.099 114.554 0.049 0.000 2.900 4 T HA 0.491 4.841 4.350 -0.000 0.000 0.303 4 T C -1.429 173.323 174.700 0.086 0.000 1.142 4 T CA -0.601 61.529 62.100 0.050 0.000 1.007 4 T CB 1.550 70.415 68.868 -0.005 0.000 1.156 4 T HN 0.390 nan 8.240 nan 0.000 0.490 5 L N 4.016 125.309 121.223 0.117 0.000 2.295 5 L HA 0.842 5.181 4.340 -0.000 0.000 0.285 5 L C -1.116 175.851 176.870 0.161 0.000 1.035 5 L CA -0.414 54.533 54.840 0.177 0.000 0.806 5 L CB 1.296 43.528 42.059 0.289 0.000 1.214 5 L HN 0.450 nan 8.230 nan 0.000 0.426 6 V N 6.174 126.181 119.914 0.155 0.000 2.540 6 V HA 0.422 4.542 4.120 -0.000 0.000 0.302 6 V C -0.268 175.883 176.094 0.095 0.000 1.035 6 V CA -0.562 61.824 62.300 0.142 0.000 0.873 6 V CB 1.969 33.924 31.823 0.219 0.000 0.992 6 V HN 0.573 nan 8.190 nan 0.000 0.428 7 L N 5.801 127.092 121.223 0.113 0.000 2.295 7 L HA 0.576 4.916 4.340 -0.000 0.000 0.285 7 L C -0.513 176.394 176.870 0.063 0.000 1.035 7 L CA -0.441 54.390 54.840 -0.014 0.000 0.806 7 L CB 1.740 43.728 42.059 -0.118 0.000 1.214 7 L HN 0.492 nan 8.230 nan 0.000 0.426 8 I N 4.334 124.947 120.570 0.072 0.000 2.307 8 I HA 0.191 4.361 4.170 -0.000 0.000 0.289 8 I C 0.201 176.437 176.117 0.198 0.000 1.021 8 I CA -0.442 60.927 61.300 0.116 0.000 1.224 8 I CB 0.862 38.911 38.000 0.082 0.000 1.376 8 I HN 0.562 nan 8.210 nan 0.000 0.470 9 K N 7.257 127.748 120.400 0.150 0.000 2.120 9 K HA 0.230 4.550 4.320 -0.000 0.000 0.245 9 K C -1.754 174.972 176.600 0.209 0.000 1.024 9 K CA -1.349 54.995 56.287 0.096 0.000 0.906 9 K CB 0.250 32.804 32.500 0.091 0.000 1.051 9 K HN 0.215 nan 8.250 nan 0.000 0.491 10 P HA -0.125 nan 4.420 nan 0.000 0.233 10 P C 0.177 177.659 177.300 0.303 0.000 1.167 10 P CA 0.948 64.131 63.100 0.139 0.000 0.770 10 P CB 0.073 31.690 31.700 -0.138 0.000 0.837 11 D N -0.070 120.547 120.400 0.362 0.000 2.183 11 D HA -0.099 4.541 4.640 -0.000 0.000 0.203 11 D C 1.741 178.165 176.300 0.207 0.000 0.969 11 D CA 1.111 55.300 54.000 0.315 0.000 0.842 11 D CB -1.072 39.916 40.800 0.313 0.000 0.957 11 D HN 0.091 nan 8.370 nan 0.000 0.484 12 A N 0.011 122.940 122.820 0.180 0.000 1.969 12 A HA -0.030 4.290 4.320 -0.000 0.000 0.218 12 A C 1.920 179.473 177.584 -0.053 0.000 1.169 12 A CA 0.766 52.812 52.037 0.015 0.000 0.635 12 A CB -0.946 17.997 19.000 -0.095 0.000 0.810 12 A HN 0.197 nan 8.150 nan 0.000 0.445 13 F N -0.280 119.713 119.950 0.071 0.000 2.234 13 F HA -0.015 4.512 4.527 -0.000 0.000 0.296 13 F C 2.443 178.278 175.800 0.058 0.000 1.089 13 F CA 1.205 59.245 58.000 0.066 0.000 1.343 13 F CB -0.158 38.897 39.000 0.092 0.000 1.040 13 F HN 0.194 nan 8.300 nan 0.000 0.498 14 E N 0.783 121.137 120.200 0.256 0.000 2.051 14 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 14 E C 1.937 178.599 176.600 0.103 0.000 0.991 14 E CA 1.106 57.604 56.400 0.163 0.000 0.799 14 E CB -0.068 29.726 29.700 0.157 0.000 0.748 14 E HN 0.373 nan 8.360 nan 0.000 0.449 15 R N -0.189 120.360 120.500 0.083 0.000 2.310 15 R HA 0.121 4.461 4.340 -0.000 0.000 0.202 15 R C 0.390 176.702 176.300 0.020 0.000 0.933 15 R CA 0.308 56.435 56.100 0.044 0.000 1.054 15 R CB 0.306 30.628 30.300 0.036 0.000 0.985 15 R HN -0.083 nan 8.270 nan 0.000 0.489 16 S N 0.595 116.303 115.700 0.014 0.000 3.706 16 S HA -0.121 4.349 4.470 -0.000 0.000 0.363 16 S C 0.336 174.904 174.600 -0.052 0.000 0.999 16 S CA 0.397 58.584 58.200 -0.022 0.000 1.143 16 S CB -1.296 61.902 63.200 -0.003 0.000 0.902 16 S HN 0.402 nan 8.310 nan 0.000 0.476 17 L N -0.396 120.780 121.223 -0.078 0.000 2.857 17 L HA 0.165 4.505 4.340 -0.000 0.000 0.249 17 L C 1.812 178.609 176.870 -0.122 0.000 1.172 17 L CA -0.113 54.682 54.840 -0.075 0.000 0.980 17 L CB 0.219 42.253 42.059 -0.043 0.000 1.299 17 L HN 0.325 nan 8.230 nan 0.000 0.535 18 V N 0.655 120.443 119.914 -0.210 0.000 2.233 18 V HA -0.314 3.806 4.120 -0.000 0.000 0.247 18 V C 2.747 178.755 176.094 -0.142 0.000 1.050 18 V CA 2.241 64.377 62.300 -0.274 0.000 1.010 18 V CB -0.734 30.830 31.823 -0.431 0.000 0.637 18 V HN 0.561 nan 8.190 nan 0.000 0.444 19 A N -0.058 122.696 122.820 -0.110 0.000 1.933 19 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 19 A C 2.186 179.744 177.584 -0.043 0.000 1.175 19 A CA 2.025 54.025 52.037 -0.062 0.000 0.628 19 A CB -0.532 18.436 19.000 -0.052 0.000 0.814 19 A HN 0.616 nan 8.150 nan 0.000 0.444 20 E N 0.464 120.635 120.200 -0.048 0.000 2.058 20 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 20 E C 1.638 178.221 176.600 -0.029 0.000 0.997 20 E CA 1.831 58.211 56.400 -0.034 0.000 0.801 20 E CB -0.416 29.265 29.700 -0.033 0.000 0.746 20 E HN 0.637 nan 8.360 nan 0.000 0.450 21 I N -0.222 120.327 120.570 -0.036 0.000 2.286 21 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 21 I C 2.541 178.650 176.117 -0.012 0.000 1.104 21 I CA 1.121 62.406 61.300 -0.025 0.000 1.397 21 I CB -0.244 37.741 38.000 -0.025 0.000 1.072 21 I HN 0.183 nan 8.210 nan 0.000 0.417 22 M N 0.235 119.838 119.600 0.004 0.000 2.175 22 M HA -0.085 4.395 4.480 -0.000 0.000 0.264 22 M C 2.376 178.692 176.300 0.026 0.000 1.063 22 M CA 1.847 57.179 55.300 0.053 0.000 1.119 22 M CB -0.788 31.858 32.600 0.077 0.000 1.377 22 M HN 0.365 nan 8.290 nan 0.000 0.415 23 G N 0.127 108.931 108.800 0.006 0.000 2.450 23 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.220 23 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.220 23 G C 1.681 176.576 174.900 -0.008 0.000 1.130 23 G CA 0.653 45.753 45.100 0.001 0.000 0.760 23 G HN 0.387 nan 8.290 nan 0.000 0.557 24 R N -0.481 120.008 120.500 -0.018 0.000 2.090 24 R HA 0.143 4.483 4.340 -0.000 0.000 0.228 24 R C 2.509 178.793 176.300 -0.027 0.000 1.110 24 R CA 0.779 56.866 56.100 -0.021 0.000 0.973 24 R CB -0.224 30.062 30.300 -0.025 0.000 0.869 24 R HN 0.395 nan 8.270 nan 0.000 0.440 25 I N 0.220 120.748 120.570 -0.071 0.000 2.333 25 I HA -0.201 3.969 4.170 -0.000 0.000 0.246 25 I C 2.484 178.579 176.117 -0.037 0.000 1.106 25 I CA 1.024 62.244 61.300 -0.133 0.000 1.411 25 I CB -0.211 37.509 38.000 -0.467 0.000 1.082 25 I HN 0.224 nan 8.210 nan 0.000 0.420 26 E N 1.626 121.812 120.200 -0.022 0.000 2.058 26 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 26 E C 2.070 178.672 176.600 0.003 0.000 0.997 26 E CA 1.297 57.715 56.400 0.028 0.000 0.801 26 E CB 0.111 29.838 29.700 0.046 0.000 0.746 26 E HN 0.306 nan 8.360 nan 0.000 0.450 27 K N 0.298 120.695 120.400 -0.005 0.000 2.280 27 K HA -0.140 4.179 4.320 -0.000 0.000 0.202 27 K C 1.873 178.451 176.600 -0.036 0.000 1.047 27 K CA 0.833 57.109 56.287 -0.018 0.000 0.942 27 K CB -0.045 32.447 32.500 -0.013 0.000 0.739 27 K HN 0.019 nan 8.250 nan 0.000 0.457 28 K N 0.967 121.353 120.400 -0.024 0.000 2.458 28 K HA -0.012 4.308 4.320 -0.000 0.000 0.194 28 K C -0.094 176.338 176.600 -0.281 0.000 1.024 28 K CA 0.124 56.366 56.287 -0.075 0.000 1.108 28 K CB -0.107 32.430 32.500 0.062 0.000 0.846 28 K HN 0.140 nan 8.250 nan 0.000 0.518 29 N N -0.272 118.307 118.700 -0.203 0.000 2.815 29 N HA -0.171 4.569 4.740 -0.000 0.000 0.249 29 N C -1.183 174.109 175.510 -0.363 0.000 1.114 29 N CA -0.106 52.797 53.050 -0.246 0.000 0.717 29 N CB -0.928 37.407 38.487 -0.253 0.000 1.074 29 N HN 0.052 nan 8.380 nan 0.000 0.555 30 F N 0.977 120.897 119.950 -0.051 0.000 2.377 30 F HA 0.473 4.999 4.527 -0.000 0.000 0.328 30 F C 0.925 176.777 175.800 0.088 0.000 1.094 30 F CA -0.116 57.872 58.000 -0.021 0.000 1.093 30 F CB 0.929 39.843 39.000 -0.145 0.000 1.214 30 F HN -0.236 nan 8.300 nan 0.000 0.518 31 K N 2.807 123.426 120.400 0.364 0.000 2.259 31 K HA 0.457 4.777 4.320 -0.000 0.000 0.252 31 K C -0.726 176.045 176.600 0.285 0.000 0.936 31 K CA -0.634 55.813 56.287 0.267 0.000 0.810 31 K CB 2.475 35.052 32.500 0.129 0.000 1.143 31 K HN 0.562 nan 8.250 nan 0.000 0.427 32 I N 3.120 123.776 120.570 0.142 0.000 2.483 32 I HA -0.094 4.076 4.170 -0.000 0.000 0.291 32 I C 1.568 177.621 176.117 -0.107 0.000 1.112 32 I CA -0.085 61.153 61.300 -0.104 0.000 1.350 32 I CB 0.422 38.364 38.000 -0.097 0.000 1.419 32 I HN 0.315 nan 8.210 nan 0.000 0.523 33 V N 4.902 124.719 119.914 -0.162 0.000 2.273 33 V HA -0.076 4.044 4.120 -0.000 0.000 0.242 33 V C 0.923 176.887 176.094 -0.217 0.000 1.035 33 V CA 1.421 63.630 62.300 -0.152 0.000 1.013 33 V CB -0.187 31.550 31.823 -0.144 0.000 0.652 33 V HN 0.877 nan 8.190 nan 0.000 0.452 34 S N -0.626 114.857 115.700 -0.361 0.000 2.618 34 S HA 0.789 5.258 4.470 -0.000 0.000 0.277 34 S C -0.848 173.521 174.600 -0.386 0.000 1.138 34 S CA -0.679 57.284 58.200 -0.395 0.000 0.844 34 S CB 2.572 65.445 63.200 -0.545 0.000 1.127 34 S HN 0.366 nan 8.310 nan 0.000 0.474 35 M N 1.151 120.700 119.600 -0.085 0.000 2.294 35 M HA 0.537 5.017 4.480 -0.000 0.000 0.280 35 M C -2.588 173.818 176.300 0.177 0.000 1.085 35 M CA -0.307 55.051 55.300 0.098 0.000 0.969 35 M CB 1.676 34.254 32.600 -0.037 0.000 1.770 35 M HN 0.768 nan 8.290 nan 0.000 0.485 36 K N 3.879 124.380 120.400 0.169 0.000 2.345 36 K HA 0.486 4.806 4.320 -0.000 0.000 0.255 36 K C -1.744 174.698 176.600 -0.264 0.000 0.934 36 K CA -0.569 55.605 56.287 -0.188 0.000 0.801 36 K CB 2.477 34.637 32.500 -0.566 0.000 1.137 36 K HN 0.603 nan 8.250 nan 0.000 0.424 37 F N 3.391 123.118 119.950 -0.372 0.000 2.350 37 F HA 0.341 4.867 4.527 -0.000 0.000 0.365 37 F C -1.231 174.390 175.800 -0.299 0.000 1.122 37 F CA -1.147 56.714 58.000 -0.232 0.000 1.139 37 F CB 0.363 39.317 39.000 -0.077 0.000 1.220 37 F HN 0.477 nan 8.300 nan 0.000 0.499 38 W N 5.852 126.824 121.300 -0.547 0.000 2.357 38 W HA 0.274 4.934 4.660 -0.000 0.000 0.317 38 W C 1.461 177.434 176.519 -0.910 0.000 1.101 38 W CA -0.431 56.565 57.345 -0.581 0.000 1.380 38 W CB 1.060 30.361 29.460 -0.265 0.000 1.266 38 W HN 0.687 nan 8.180 nan 0.000 0.419 39 S N 1.675 116.901 115.700 -0.789 0.000 2.419 39 S HA -0.159 4.311 4.470 -0.000 0.000 0.235 39 S C 0.617 175.042 174.600 -0.292 0.000 1.019 39 S CA 0.879 58.718 58.200 -0.601 0.000 0.982 39 S CB 0.050 63.069 63.200 -0.302 0.000 0.789 39 S HN 0.509 nan 8.310 nan 0.000 0.490 40 K N 0.270 120.568 120.400 -0.171 0.000 2.589 40 K HA 0.548 4.867 4.320 -0.000 0.000 0.253 40 K C -1.624 174.918 176.600 -0.096 0.000 0.974 40 K CA -0.379 55.832 56.287 -0.127 0.000 0.835 40 K CB 1.650 34.090 32.500 -0.100 0.000 1.272 40 K HN 0.162 nan 8.250 nan 0.000 0.444 41 A N 5.398 128.131 122.820 -0.145 0.000 2.395 41 A HA 0.359 4.679 4.320 -0.000 0.000 0.286 41 A C -2.222 175.197 177.584 -0.275 0.000 1.193 41 A CA -1.270 50.602 52.037 -0.274 0.000 0.852 41 A CB -0.352 18.504 19.000 -0.240 0.000 1.118 41 A HN 0.503 nan 8.150 nan 0.000 0.524 42 P HA -0.144 nan 4.420 nan 0.000 0.255 42 P C 0.909 178.059 177.300 -0.250 0.000 1.132 42 P CA 0.598 63.536 63.100 -0.270 0.000 0.766 42 P CB 0.198 31.688 31.700 -0.349 0.000 0.715 43 R N 4.881 125.280 120.500 -0.168 0.000 2.200 43 R HA -0.183 4.157 4.340 -0.000 0.000 0.234 43 R C 1.833 178.054 176.300 -0.131 0.000 1.127 43 R CA 1.634 57.653 56.100 -0.135 0.000 0.989 43 R CB -0.179 30.063 30.300 -0.097 0.000 0.869 43 R HN 0.581 nan 8.270 nan 0.000 0.459 44 N N 0.193 118.801 118.700 -0.152 0.000 2.171 44 N HA -0.178 4.562 4.740 -0.000 0.000 0.184 44 N C 1.684 177.060 175.510 -0.222 0.000 1.021 44 N CA 0.864 53.828 53.050 -0.143 0.000 0.854 44 N CB -0.335 38.075 38.487 -0.128 0.000 0.994 44 N HN 0.079 nan 8.380 nan 0.000 0.426 45 L N 1.492 122.496 121.223 -0.365 0.000 2.013 45 L HA -0.126 4.213 4.340 -0.000 0.000 0.212 45 L C 2.533 179.080 176.870 -0.538 0.000 1.073 45 L CA 1.216 55.679 54.840 -0.628 0.000 0.753 45 L CB -0.733 40.753 42.059 -0.955 0.000 0.890 45 L HN 0.203 nan 8.230 nan 0.000 0.432 46 I N -0.830 119.571 120.570 -0.281 0.000 2.202 46 I HA -0.259 3.911 4.170 -0.000 0.000 0.242 46 I C 2.517 178.688 176.117 0.090 0.000 1.091 46 I CA 1.222 62.511 61.300 -0.020 0.000 1.368 46 I CB -1.082 36.917 38.000 -0.001 0.000 1.058 46 I HN 0.388 nan 8.210 nan 0.000 0.410 47 E N 0.261 120.488 120.200 0.045 0.000 2.085 47 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 47 E C 2.248 178.967 176.600 0.198 0.000 0.994 47 E CA 1.122 57.646 56.400 0.207 0.000 0.801 47 E CB 0.084 29.879 29.700 0.158 0.000 0.743 47 E HN 0.389 nan 8.360 nan 0.000 0.453 48 Q N -0.307 119.498 119.800 0.009 0.000 1.998 48 Q HA -0.286 4.054 4.340 -0.000 0.000 0.209 48 Q C 2.175 178.161 176.000 -0.024 0.000 1.002 48 Q CA 2.182 57.946 55.803 -0.065 0.000 0.858 48 Q CB -0.665 27.938 28.738 -0.225 0.000 0.932 48 Q HN 0.527 nan 8.270 nan 0.000 0.416 49 H N -0.963 117.999 119.070 -0.180 0.000 2.289 49 H HA -0.202 4.354 4.556 -0.000 0.000 0.294 49 H C 1.442 176.686 175.328 -0.140 0.000 1.095 49 H CA 2.171 58.107 56.048 -0.186 0.000 1.256 49 H CB -0.143 29.528 29.762 -0.152 0.000 1.359 49 H HN 0.278 nan 8.280 nan 0.000 0.487 50 Y N 0.312 120.861 120.300 0.416 0.000 2.490 50 Y HA 0.018 4.568 4.550 -0.000 0.000 0.281 50 Y C 2.164 178.326 175.900 0.436 0.000 1.174 50 Y CA 0.173 58.583 58.100 0.517 0.000 1.295 50 Y CB 0.187 38.942 38.460 0.491 0.000 1.062 50 Y HN 0.161 nan 8.280 nan 0.000 0.522 51 K N 0.762 121.371 120.400 0.348 0.000 2.413 51 K HA -0.454 3.866 4.320 -0.000 0.000 0.205 51 K C 1.675 178.287 176.600 0.020 0.000 0.830 51 K CA 2.586 58.938 56.287 0.109 0.000 0.991 51 K CB -0.448 32.064 32.500 0.021 0.000 1.171 51 K HN 0.348 nan 8.250 nan 0.000 0.553 52 E N -0.597 119.607 120.200 0.007 0.000 2.515 52 E HA -0.133 4.217 4.350 -0.000 0.000 0.201 52 E C 1.129 177.597 176.600 -0.221 0.000 1.071 52 E CA 0.949 57.270 56.400 -0.131 0.000 0.880 52 E CB 0.107 29.700 29.700 -0.179 0.000 0.828 52 E HN 0.434 nan 8.360 nan 0.000 0.540 53 H N -1.745 117.387 119.070 0.104 0.000 2.874 53 H HA 0.121 4.677 4.556 -0.000 0.000 0.264 53 H C 1.883 177.093 175.328 -0.196 0.000 1.007 53 H CA 0.840 56.944 56.048 0.095 0.000 1.207 53 H CB 0.470 30.467 29.762 0.391 0.000 1.487 53 H HN 0.246 nan 8.280 nan 0.000 0.505 54 S N 0.881 116.291 115.700 -0.483 0.000 2.462 54 S HA -0.165 4.305 4.470 -0.000 0.000 0.243 54 S C 1.491 175.717 174.600 -0.624 0.000 1.003 54 S CA 1.304 58.724 58.200 -1.301 0.000 0.970 54 S CB -0.012 62.555 63.200 -1.055 0.000 0.762 54 S HN 0.112 nan 8.310 nan 0.000 0.510 55 E N 1.028 121.036 120.200 -0.320 0.000 2.419 55 E HA 0.239 4.589 4.350 -0.000 0.000 0.190 55 E C -0.116 176.388 176.600 -0.160 0.000 1.040 55 E CA -0.041 56.242 56.400 -0.195 0.000 0.900 55 E CB 0.145 29.762 29.700 -0.139 0.000 1.054 55 E HN 0.577 nan 8.360 nan 0.000 0.462 56 Q N -0.757 118.918 119.800 -0.209 0.000 2.235 56 Q HA 0.222 4.562 4.340 -0.000 0.000 0.256 56 Q C 1.139 176.968 176.000 -0.284 0.000 0.951 56 Q CA -0.090 55.513 55.803 -0.334 0.000 0.890 56 Q CB 1.675 29.956 28.738 -0.762 0.000 1.279 56 Q HN 0.132 nan 8.270 nan 0.000 0.444 57 S N 0.993 116.567 115.700 -0.211 0.000 2.383 57 S HA -0.227 4.243 4.470 -0.000 0.000 0.229 57 S C 1.600 176.194 174.600 -0.010 0.000 1.030 57 S CA 1.779 59.942 58.200 -0.061 0.000 1.002 57 S CB -0.658 62.547 63.200 0.008 0.000 0.829 57 S HN 0.714 nan 8.310 nan 0.000 0.467 58 Y N -0.291 120.053 120.300 0.074 0.000 2.583 58 Y HA 0.368 4.918 4.550 -0.000 0.000 0.293 58 Y C 1.750 177.670 175.900 0.034 0.000 1.157 58 Y CA -0.976 57.140 58.100 0.027 0.000 1.315 58 Y CB -1.042 37.406 38.460 -0.019 0.000 1.021 58 Y HN 0.216 nan 8.280 nan 0.000 0.536 59 F N 2.224 122.089 119.950 -0.143 0.000 2.065 59 F HA -0.298 4.229 4.527 -0.000 0.000 0.298 59 F C 1.953 177.764 175.800 0.018 0.000 1.112 59 F CA 2.174 60.145 58.000 -0.048 0.000 1.212 59 F CB -0.284 38.669 39.000 -0.079 0.000 0.975 59 F HN 0.065 nan 8.300 nan 0.000 0.476 60 N N 0.529 119.207 118.700 -0.037 0.000 2.188 60 N HA -0.156 4.584 4.740 -0.000 0.000 0.184 60 N C 1.410 176.857 175.510 -0.105 0.000 1.018 60 N CA 1.512 54.492 53.050 -0.116 0.000 0.858 60 N CB -0.568 37.931 38.487 0.021 0.000 0.989 60 N HN 0.382 nan 8.380 nan 0.000 0.426 61 D N 1.009 121.393 120.400 -0.027 0.000 2.084 61 D HA -0.111 4.529 4.640 -0.000 0.000 0.196 61 D C 2.094 178.391 176.300 -0.005 0.000 0.985 61 D CA 0.390 54.388 54.000 -0.003 0.000 0.826 61 D CB -0.507 40.309 40.800 0.026 0.000 0.978 61 D HN 0.106 nan 8.370 nan 0.000 0.456 62 L N 0.900 122.112 121.223 -0.018 0.000 2.013 62 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 62 L C 2.186 178.986 176.870 -0.117 0.000 1.073 62 L CA 1.700 56.510 54.840 -0.050 0.000 0.753 62 L CB -0.917 41.071 42.059 -0.118 0.000 0.890 62 L HN 0.064 nan 8.230 nan 0.000 0.432 63 C N -0.040 119.096 119.300 -0.272 0.000 2.446 63 C HA -0.123 4.337 4.460 -0.000 0.000 0.277 63 C C 2.399 177.299 174.990 -0.150 0.000 1.275 63 C CA 0.790 59.640 59.018 -0.280 0.000 1.727 63 C CB -1.136 26.318 27.740 -0.477 0.000 2.010 63 C HN 0.616 nan 8.230 nan 0.000 0.486 64 D N -0.038 120.303 120.400 -0.097 0.000 2.149 64 D HA -0.149 4.491 4.640 -0.000 0.000 0.198 64 D C 1.751 178.065 176.300 0.023 0.000 0.990 64 D CA 1.171 55.148 54.000 -0.037 0.000 0.839 64 D CB -0.532 40.260 40.800 -0.014 0.000 0.948 64 D HN 0.610 nan 8.370 nan 0.000 0.460 65 F N 1.103 120.997 119.950 -0.093 0.000 2.075 65 F HA -0.221 4.306 4.527 -0.000 0.000 0.297 65 F C 2.183 177.948 175.800 -0.059 0.000 1.113 65 F CA 1.055 59.012 58.000 -0.072 0.000 1.218 65 F CB -0.034 38.915 39.000 -0.084 0.000 0.984 65 F HN -0.206 nan 8.300 nan 0.000 0.472 66 M N -0.043 119.303 119.600 -0.423 0.000 2.530 66 M HA -0.100 4.380 4.480 -0.000 0.000 0.261 66 M C 1.646 177.766 176.300 -0.301 0.000 1.067 66 M CA 0.724 55.742 55.300 -0.470 0.000 1.071 66 M CB -1.006 31.470 32.600 -0.208 0.000 1.405 66 M HN 0.208 nan 8.290 nan 0.000 0.478 67 V N -0.108 119.678 119.914 -0.213 0.000 3.528 67 V HA 0.012 4.132 4.120 -0.000 0.000 0.294 67 V C 1.890 177.909 176.094 -0.125 0.000 1.404 67 V CA 0.860 63.066 62.300 -0.155 0.000 1.065 67 V CB 0.026 31.778 31.823 -0.119 0.000 0.904 67 V HN 0.529 nan 8.190 nan 0.000 0.435 68 S N -0.467 115.162 115.700 -0.119 0.000 2.515 68 S HA 0.284 4.754 4.470 -0.000 0.000 0.231 68 S C 0.894 175.462 174.600 -0.054 0.000 0.987 68 S CA 0.707 58.882 58.200 -0.043 0.000 0.936 68 S CB 0.240 63.472 63.200 0.054 0.000 0.766 68 S HN 0.696 nan 8.310 nan 0.000 0.528 69 G N 0.313 109.044 108.800 -0.116 0.000 2.606 69 G HA2 0.566 4.526 3.960 -0.000 0.000 0.300 69 G HA3 0.566 4.526 3.960 -0.000 0.000 0.300 69 G C -3.552 171.197 174.900 -0.252 0.000 1.360 69 G CA -1.332 43.688 45.100 -0.133 0.000 0.783 69 G HN 0.062 nan 8.290 nan 0.000 0.484 70 P HA 0.417 nan 4.420 nan 0.000 0.270 70 P C -0.146 176.779 177.300 -0.624 0.000 1.223 70 P CA -0.091 62.627 63.100 -0.635 0.000 0.785 70 P CB 0.741 31.901 31.700 -0.900 0.000 0.923 71 I N -1.975 118.411 120.570 -0.306 0.000 3.239 71 I HA 0.659 4.829 4.170 -0.000 0.000 0.314 71 I C -1.242 175.044 176.117 0.280 0.000 1.126 71 I CA -1.380 59.957 61.300 0.061 0.000 0.973 71 I CB 2.214 40.217 38.000 0.005 0.000 1.252 71 I HN 0.078 nan 8.210 nan 0.000 0.463 72 I N 2.344 123.138 120.570 0.373 0.000 2.498 72 I HA 0.366 4.536 4.170 -0.000 0.000 0.290 72 I C -0.574 175.603 176.117 0.099 0.000 1.032 72 I CA -0.503 60.973 61.300 0.294 0.000 1.073 72 I CB 2.387 40.600 38.000 0.355 0.000 1.251 72 I HN 0.761 nan 8.210 nan 0.000 0.426 73 S N 7.075 122.809 115.700 0.057 0.000 2.451 73 S HA 0.831 5.301 4.470 -0.000 0.000 0.301 73 S C -0.673 174.054 174.600 0.211 0.000 1.116 73 S CA -0.651 57.557 58.200 0.013 0.000 1.093 73 S CB 1.317 64.489 63.200 -0.047 0.000 1.017 73 S HN 0.444 nan 8.310 nan 0.000 0.482 74 I N 1.851 122.503 120.570 0.136 0.000 2.619 74 I HA 0.411 4.581 4.170 -0.000 0.000 0.292 74 I C -1.068 174.965 176.117 -0.140 0.000 1.100 74 I CA -1.294 59.961 61.300 -0.074 0.000 1.043 74 I CB 2.354 40.158 38.000 -0.327 0.000 1.239 74 I HN 0.383 nan 8.210 nan 0.000 0.420 75 V N 5.222 124.931 119.914 -0.341 0.000 2.394 75 V HA 0.383 4.503 4.120 -0.000 0.000 0.282 75 V C -0.866 175.031 176.094 -0.329 0.000 1.031 75 V CA -0.563 61.572 62.300 -0.275 0.000 0.881 75 V CB 0.796 32.402 31.823 -0.362 0.000 0.982 75 V HN 0.462 nan 8.190 nan 0.000 0.451 76 Y N 2.376 122.649 120.300 -0.045 0.000 2.377 76 Y HA 0.545 5.095 4.550 -0.000 0.000 0.339 76 Y C 0.303 176.215 175.900 0.019 0.000 1.011 76 Y CA -0.502 57.589 58.100 -0.014 0.000 1.093 76 Y CB 2.016 40.444 38.460 -0.052 0.000 1.201 76 Y HN 0.689 nan 8.280 nan 0.000 0.455 77 E N 1.999 122.354 120.200 0.258 0.000 2.183 77 E HA 0.735 5.085 4.350 -0.000 0.000 0.271 77 E C -0.505 176.284 176.600 0.315 0.000 0.919 77 E CA -0.551 55.974 56.400 0.209 0.000 0.781 77 E CB 1.518 31.285 29.700 0.112 0.000 1.140 77 E HN 0.860 nan 8.360 nan 0.000 0.402 78 G N 1.518 110.506 108.800 0.313 0.000 2.320 78 G HA2 0.126 4.086 3.960 -0.000 0.000 0.296 78 G HA3 0.126 4.086 3.960 -0.000 0.000 0.296 78 G C -1.152 173.908 174.900 0.265 0.000 1.306 78 G CA -0.761 44.513 45.100 0.290 0.000 0.836 78 G HN 0.404 nan 8.290 nan 0.000 0.517 79 T N 1.112 115.757 114.554 0.152 0.000 2.779 79 T HA 0.418 4.768 4.350 -0.000 0.000 0.296 79 T C 0.453 175.278 174.700 0.208 0.000 0.938 79 T CA 1.289 63.462 62.100 0.122 0.000 1.119 79 T CB 0.992 69.876 68.868 0.027 0.000 0.891 79 T HN 1.057 nan 8.240 nan 0.000 0.526 80 D N 1.653 122.145 120.400 0.152 0.000 2.945 80 D HA -0.243 4.397 4.640 -0.000 0.000 0.225 80 D C 1.250 177.637 176.300 0.145 0.000 1.158 80 D CA 0.851 54.927 54.000 0.126 0.000 0.805 80 D CB -1.127 39.737 40.800 0.108 0.000 1.098 80 D HN 0.672 nan 8.370 nan 0.000 0.426 81 A N 0.107 123.028 122.820 0.168 0.000 1.869 81 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 81 A C 2.452 179.921 177.584 -0.193 0.000 1.203 81 A CA 1.956 53.954 52.037 -0.064 0.000 0.638 81 A CB -0.726 18.266 19.000 -0.014 0.000 0.831 81 A HN 0.538 nan 8.150 nan 0.000 0.450 82 I N -0.781 119.746 120.570 -0.072 0.000 2.065 82 I HA -0.333 3.837 4.170 -0.000 0.000 0.236 82 I C 2.875 178.948 176.117 -0.073 0.000 1.028 82 I CA 2.003 63.264 61.300 -0.065 0.000 1.299 82 I CB -0.626 37.365 38.000 -0.014 0.000 1.015 82 I HN 0.457 nan 8.210 nan 0.000 0.396 83 S N 0.439 116.121 115.700 -0.031 0.000 2.353 83 S HA -0.195 4.275 4.470 -0.000 0.000 0.222 83 S C 2.128 176.710 174.600 -0.031 0.000 1.035 83 S CA 1.395 59.584 58.200 -0.017 0.000 1.025 83 S CB -0.127 63.080 63.200 0.011 0.000 0.902 83 S HN 0.231 nan 8.310 nan 0.000 0.440 84 K N 0.976 121.365 120.400 -0.017 0.000 2.009 84 K HA -0.019 4.300 4.320 -0.000 0.000 0.210 84 K C 2.107 178.645 176.600 -0.103 0.000 1.049 84 K CA 1.471 57.767 56.287 0.015 0.000 0.929 84 K CB -0.812 31.828 32.500 0.234 0.000 0.714 84 K HN 0.496 nan 8.250 nan 0.000 0.440 85 I N 0.872 121.256 120.570 -0.311 0.000 2.454 85 I HA -0.226 3.943 4.170 -0.000 0.000 0.254 85 I C 2.628 178.639 176.117 -0.176 0.000 1.156 85 I CA 0.700 61.796 61.300 -0.341 0.000 1.433 85 I CB -0.184 37.520 38.000 -0.495 0.000 1.082 85 I HN 0.151 nan 8.210 nan 0.000 0.432 86 R N 1.089 121.513 120.500 -0.127 0.000 2.081 86 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 86 R C 2.348 178.619 176.300 -0.047 0.000 1.131 86 R CA 1.460 57.514 56.100 -0.076 0.000 0.960 86 R CB -0.274 29.997 30.300 -0.049 0.000 0.856 86 R HN 0.372 nan 8.270 nan 0.000 0.436 87 R N -0.065 120.413 120.500 -0.036 0.000 2.090 87 R HA -0.082 4.258 4.340 -0.000 0.000 0.228 87 R C 2.290 178.579 176.300 -0.017 0.000 1.110 87 R CA 0.743 56.835 56.100 -0.015 0.000 0.973 87 R CB -0.350 29.950 30.300 0.001 0.000 0.869 87 R HN 0.039 nan 8.270 nan 0.000 0.440 88 L N 1.483 122.688 121.223 -0.030 0.000 2.042 88 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 88 L C 2.566 179.415 176.870 -0.035 0.000 1.076 88 L CA 1.782 56.603 54.840 -0.031 0.000 0.749 88 L CB -0.606 41.420 42.059 -0.056 0.000 0.893 88 L HN 0.230 nan 8.230 nan 0.000 0.432 89 Q N -0.805 118.967 119.800 -0.046 0.000 2.020 89 Q HA -0.024 4.316 4.340 -0.000 0.000 0.202 89 Q C 1.329 177.322 176.000 -0.012 0.000 0.982 89 Q CA 1.246 57.031 55.803 -0.030 0.000 0.838 89 Q CB -0.186 28.529 28.738 -0.038 0.000 0.899 89 Q HN 0.560 nan 8.270 nan 0.000 0.423 90 G N 1.127 109.921 108.800 -0.010 0.000 2.575 90 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.267 90 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.267 90 G C -0.409 174.495 174.900 0.007 0.000 1.264 90 G CA 0.214 45.313 45.100 -0.000 0.000 0.935 90 G HN 0.808 nan 8.290 nan 0.000 0.568 91 N N -1.915 116.789 118.700 0.006 0.000 2.647 91 N HA 0.594 5.334 4.740 -0.000 0.000 0.266 91 N C 0.850 176.360 175.510 0.001 0.000 1.373 91 N CA -0.525 52.529 53.050 0.007 0.000 0.807 91 N CB 0.520 39.013 38.487 0.009 0.000 1.513 91 N HN 0.471 nan 8.380 nan 0.000 0.505 92 I N -0.053 120.515 120.570 -0.003 0.000 3.083 92 I HA -0.035 4.135 4.170 -0.000 0.000 0.273 92 I C 0.967 177.081 176.117 -0.006 0.000 1.297 92 I CA 0.812 62.108 61.300 -0.007 0.000 1.452 92 I CB -1.263 36.728 38.000 -0.015 0.000 1.078 92 I HN 0.531 nan 8.210 nan 0.000 0.484 93 L N -0.136 121.085 121.223 -0.003 0.000 2.640 93 L HA 0.100 4.440 4.340 -0.000 0.000 0.230 93 L C 0.306 177.175 176.870 -0.001 0.000 1.123 93 L CA 0.433 55.272 54.840 -0.002 0.000 0.900 93 L CB 0.083 42.142 42.059 -0.000 0.000 1.146 93 L HN 0.037 nan 8.230 nan 0.000 0.484 94 T N 0.523 115.077 114.554 -0.000 0.000 2.963 94 T HA 0.363 4.713 4.350 -0.000 0.000 0.343 94 T C -2.509 172.190 174.700 -0.001 0.000 1.146 94 T CA -1.511 60.590 62.100 0.001 0.000 1.016 94 T CB 1.075 69.944 68.868 0.002 0.000 1.046 94 T HN -0.232 nan 8.240 nan 0.000 0.496 95 P HA 0.346 nan 4.420 nan 0.000 0.269 95 P C 1.209 178.508 177.300 -0.002 0.000 1.215 95 P CA 0.743 63.842 63.100 -0.002 0.000 0.780 95 P CB 0.480 32.178 31.700 -0.002 0.000 0.898 96 G N 0.286 109.084 108.800 -0.003 0.000 2.254 96 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.225 96 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.225 96 G C 0.354 175.252 174.900 -0.003 0.000 1.003 96 G CA 0.323 45.421 45.100 -0.002 0.000 0.622 96 G HN 0.859 nan 8.290 nan 0.000 0.507 97 T N -0.986 113.566 114.554 -0.003 0.000 2.912 97 T HA 0.739 5.089 4.350 -0.000 0.000 0.280 97 T C 1.768 176.464 174.700 -0.006 0.000 0.989 97 T CA -0.189 61.908 62.100 -0.005 0.000 0.995 97 T CB 1.570 70.436 68.868 -0.004 0.000 1.077 97 T HN 0.251 nan 8.240 nan 0.000 0.531 98 I N 0.305 120.869 120.570 -0.009 0.000 2.127 98 I HA -0.200 3.970 4.170 -0.000 0.000 0.241 98 I C 3.108 179.223 176.117 -0.002 0.000 1.075 98 I CA 1.513 62.808 61.300 -0.008 0.000 1.334 98 I CB -0.436 37.557 38.000 -0.010 0.000 1.040 98 I HN 0.679 nan 8.210 nan 0.000 0.405 99 R N 0.624 121.125 120.500 0.001 0.000 2.066 99 R HA -0.079 4.261 4.340 -0.000 0.000 0.232 99 R C 2.475 178.775 176.300 -0.001 0.000 1.131 99 R CA 1.394 57.497 56.100 0.004 0.000 0.955 99 R CB -0.703 29.602 30.300 0.008 0.000 0.851 99 R HN 0.460 nan 8.270 nan 0.000 0.432 100 G N 0.752 109.551 108.800 -0.002 0.000 2.450 100 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.220 100 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.220 100 G C 0.746 175.644 174.900 -0.004 0.000 1.130 100 G CA 1.117 46.215 45.100 -0.003 0.000 0.760 100 G HN 0.252 nan 8.290 nan 0.000 0.557 101 D N -0.425 119.973 120.400 -0.004 0.000 2.338 101 D HA 0.131 4.771 4.640 -0.000 0.000 0.208 101 D C 2.190 178.487 176.300 -0.005 0.000 0.997 101 D CA 0.346 54.343 54.000 -0.005 0.000 0.880 101 D CB 0.364 41.161 40.800 -0.006 0.000 0.980 101 D HN 0.365 nan 8.370 nan 0.000 0.509 102 L N -0.734 120.486 121.223 -0.004 0.000 2.920 102 L HA 0.473 4.813 4.340 -0.000 0.000 0.257 102 L C 0.477 177.346 176.870 -0.001 0.000 1.150 102 L CA -0.199 54.639 54.840 -0.003 0.000 0.959 102 L CB 0.821 42.879 42.059 -0.002 0.000 1.321 102 L HN -0.171 nan 8.230 nan 0.000 0.555 103 A N 0.096 122.914 122.820 -0.003 0.000 2.469 103 A HA 0.705 5.025 4.320 -0.000 0.000 0.299 103 A C -0.504 177.070 177.584 -0.016 0.000 1.098 103 A CA -0.275 51.758 52.037 -0.007 0.000 0.737 103 A CB 1.474 20.474 19.000 -0.000 0.000 1.312 103 A HN 0.035 nan 8.150 nan 0.000 0.414 104 N N 0.069 118.753 118.700 -0.027 0.000 2.471 104 N HA 0.219 4.959 4.740 -0.000 0.000 0.270 104 N C -1.658 173.824 175.510 -0.048 0.000 1.490 104 N CA -0.004 53.027 53.050 -0.031 0.000 0.850 104 N CB 0.575 39.046 38.487 -0.026 0.000 1.411 104 N HN 0.719 nan 8.380 nan 0.000 0.488 105 D N -0.866 119.496 120.400 -0.062 0.000 2.753 105 D HA 0.238 4.878 4.640 -0.000 0.000 0.224 105 D C 0.900 177.138 176.300 -0.104 0.000 1.213 105 D CA -0.578 53.367 54.000 -0.092 0.000 0.833 105 D CB 1.145 41.868 40.800 -0.129 0.000 1.607 105 D HN -0.015 nan 8.370 nan 0.000 0.463 106 I N 1.042 121.540 120.570 -0.119 0.000 2.928 106 I HA 0.246 4.416 4.170 -0.000 0.000 0.266 106 I C 1.990 177.988 176.117 -0.198 0.000 1.234 106 I CA 0.566 61.784 61.300 -0.137 0.000 1.483 106 I CB -0.318 37.603 38.000 -0.132 0.000 1.097 106 I HN 0.344 nan 8.210 nan 0.000 0.455 107 R N 1.691 122.049 120.500 -0.236 0.000 2.064 107 R HA 0.200 4.540 4.340 -0.000 0.000 0.210 107 R C 0.490 176.580 176.300 -0.350 0.000 1.221 107 R CA 0.188 56.104 56.100 -0.306 0.000 1.055 107 R CB 0.112 30.190 30.300 -0.371 0.000 0.946 107 R HN 0.344 nan 8.270 nan 0.000 0.459 108 E N 2.687 122.586 120.200 -0.502 0.000 1.791 108 E HA 0.005 4.355 4.350 -0.000 0.000 0.263 108 E C -0.819 175.725 176.600 -0.094 0.000 1.213 108 E CA -0.018 56.113 56.400 -0.448 0.000 0.991 108 E CB 0.293 29.691 29.700 -0.504 0.000 1.068 108 E HN 0.436 nan 8.360 nan 0.000 0.417 109 N N 3.515 122.238 118.700 0.039 0.000 2.433 109 N HA 0.117 4.857 4.740 -0.000 0.000 0.270 109 N C 0.584 176.153 175.510 0.099 0.000 1.354 109 N CA -0.400 52.680 53.050 0.050 0.000 0.889 109 N CB 0.080 38.582 38.487 0.025 0.000 1.285 109 N HN 0.464 nan 8.380 nan 0.000 0.503 110 L N -1.851 119.462 121.223 0.150 0.000 3.737 110 L HA -0.281 4.059 4.340 -0.000 0.000 0.370 110 L C 0.055 176.995 176.870 0.118 0.000 0.709 110 L CA 1.786 56.700 54.840 0.124 0.000 2.983 110 L CB -1.054 41.043 42.059 0.065 0.000 0.704 110 L HN 0.482 nan 8.230 nan 0.000 0.728 111 I N -1.334 119.308 120.570 0.120 0.000 2.692 111 I HA 0.445 4.615 4.170 -0.000 0.000 0.293 111 I C -0.751 175.465 176.117 0.165 0.000 1.200 111 I CA -0.682 60.687 61.300 0.114 0.000 1.036 111 I CB 1.927 39.963 38.000 0.060 0.000 1.258 111 I HN 0.166 nan 8.210 nan 0.000 0.421 112 H N 6.517 125.637 119.070 0.084 0.000 2.469 112 H HA 0.865 5.421 4.556 -0.000 0.000 0.342 112 H C -1.378 174.012 175.328 0.103 0.000 1.115 112 H CA -0.241 55.878 56.048 0.117 0.000 1.204 112 H CB 1.870 31.711 29.762 0.132 0.000 1.492 112 H HN 0.705 nan 8.280 nan 0.000 0.499 113 A N 3.543 125.942 122.820 -0.702 0.000 2.398 113 A HA 0.479 4.799 4.320 -0.000 0.000 0.301 113 A C -0.552 176.693 177.584 -0.564 0.000 1.041 113 A CA -0.768 50.964 52.037 -0.509 0.000 0.711 113 A CB 1.110 19.982 19.000 -0.213 0.000 1.240 113 A HN 0.795 nan 8.150 nan 0.000 0.420 114 S N 1.383 116.917 115.700 -0.276 0.000 2.558 114 S HA 0.164 4.634 4.470 -0.000 0.000 0.287 114 S C 0.459 175.038 174.600 -0.035 0.000 1.321 114 S CA 0.655 58.829 58.200 -0.043 0.000 1.048 114 S CB 0.401 63.636 63.200 0.057 0.000 0.844 114 S HN 0.794 nan 8.310 nan 0.000 0.512 115 D N -1.043 119.374 120.400 0.027 0.000 2.469 115 D HA 0.150 4.790 4.640 -0.000 0.000 0.215 115 D C 0.214 176.532 176.300 0.031 0.000 1.154 115 D CA -0.152 53.865 54.000 0.028 0.000 0.832 115 D CB -0.010 40.827 40.800 0.061 0.000 1.008 115 D HN 0.450 nan 8.370 nan 0.000 0.506 116 S N -1.364 114.355 115.700 0.032 0.000 2.587 116 S HA 0.289 4.759 4.470 -0.000 0.000 0.269 116 S C 0.288 174.905 174.600 0.029 0.000 1.154 116 S CA -0.730 57.487 58.200 0.029 0.000 0.824 116 S CB 1.661 64.880 63.200 0.030 0.000 1.118 116 S HN -0.166 nan 8.310 nan 0.000 0.462 117 E N 0.669 120.885 120.200 0.026 0.000 2.110 117 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 117 E C 0.847 177.465 176.600 0.030 0.000 0.988 117 E CA 1.716 58.133 56.400 0.028 0.000 0.804 117 E CB -0.111 29.604 29.700 0.025 0.000 0.745 117 E HN 0.621 nan 8.360 nan 0.000 0.458 118 D N 0.408 120.823 120.400 0.025 0.000 2.077 118 D HA -0.128 4.512 4.640 -0.000 0.000 0.193 118 D C 2.119 178.434 176.300 0.025 0.000 0.989 118 D CA 1.237 55.250 54.000 0.021 0.000 0.831 118 D CB -0.496 40.312 40.800 0.014 0.000 0.979 118 D HN -0.001 nan 8.370 nan 0.000 0.449 119 S N 1.368 117.086 115.700 0.029 0.000 2.381 119 S HA -0.264 4.206 4.470 -0.000 0.000 0.230 119 S C 2.171 176.803 174.600 0.054 0.000 1.052 119 S CA 1.653 59.875 58.200 0.037 0.000 1.068 119 S CB -0.515 62.721 63.200 0.061 0.000 0.918 119 S HN 0.435 nan 8.310 nan 0.000 0.448 120 A N 1.454 124.310 122.820 0.060 0.000 1.841 120 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 120 A C 2.415 180.049 177.584 0.082 0.000 1.199 120 A CA 1.993 54.076 52.037 0.077 0.000 0.621 120 A CB -1.249 17.785 19.000 0.057 0.000 0.835 120 A HN 0.336 nan 8.150 nan 0.000 0.445 121 V N 0.638 120.587 119.914 0.059 0.000 2.219 121 V HA -0.331 3.789 4.120 -0.000 0.000 0.248 121 V C 2.378 178.506 176.094 0.057 0.000 1.053 121 V CA 2.468 64.802 62.300 0.056 0.000 1.009 121 V CB -1.057 30.788 31.823 0.037 0.000 0.636 121 V HN 0.634 nan 8.190 nan 0.000 0.445 122 D N 0.063 120.482 120.400 0.031 0.000 2.421 122 D HA -0.259 4.381 4.640 -0.000 0.000 0.195 122 D C 2.191 178.496 176.300 0.008 0.000 1.022 122 D CA 2.435 56.436 54.000 0.002 0.000 0.871 122 D CB -0.234 40.555 40.800 -0.019 0.000 1.026 122 D HN 0.658 nan 8.370 nan 0.000 0.462 123 E N -0.314 119.901 120.200 0.025 0.000 2.150 123 E HA -0.077 4.273 4.350 -0.000 0.000 0.193 123 E C 2.443 179.226 176.600 0.305 0.000 0.985 123 E CA 0.324 56.774 56.400 0.082 0.000 0.814 123 E CB 0.023 29.761 29.700 0.064 0.000 0.752 123 E HN 0.428 nan 8.360 nan 0.000 0.466 124 I N 0.918 121.643 120.570 0.259 0.000 2.286 124 I HA -0.246 3.924 4.170 -0.000 0.000 0.248 124 I C 2.176 178.477 176.117 0.307 0.000 1.115 124 I CA 0.772 62.274 61.300 0.337 0.000 1.392 124 I CB -0.223 37.908 38.000 0.219 0.000 1.065 124 I HN 0.053 nan 8.210 nan 0.000 0.418 125 S N 1.140 116.940 115.700 0.166 0.000 2.345 125 S HA -0.111 4.359 4.470 -0.000 0.000 0.220 125 S C 2.027 176.650 174.600 0.038 0.000 1.031 125 S CA 1.172 59.432 58.200 0.100 0.000 0.996 125 S CB -0.307 62.917 63.200 0.042 0.000 0.882 125 S HN 0.299 nan 8.310 nan 0.000 0.445 126 I N -0.279 120.260 120.570 -0.052 0.000 2.145 126 I HA -0.273 3.897 4.170 -0.000 0.000 0.244 126 I C 2.039 177.932 176.117 -0.374 0.000 1.075 126 I CA 1.677 62.813 61.300 -0.273 0.000 1.332 126 I CB -0.279 37.459 38.000 -0.437 0.000 1.033 126 I HN 0.392 nan 8.210 nan 0.000 0.410 127 W N -1.216 120.090 121.300 0.010 0.000 2.704 127 W HA 0.205 4.865 4.660 -0.000 0.000 0.266 127 W C 0.636 176.954 176.519 -0.336 0.000 1.266 127 W CA -0.333 56.948 57.345 -0.107 0.000 1.377 127 W CB 0.236 29.684 29.460 -0.021 0.000 1.082 127 W HN -0.165 nan 8.180 nan 0.000 0.608 128 F N 0.000 120.128 119.950 0.296 0.000 2.286 128 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 128 F CA 0.000 58.121 58.000 0.202 0.000 1.383 128 F CB 0.000 39.108 39.000 0.180 0.000 1.145 128 F HN 0.000 nan 8.300 nan 0.000 0.574