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 3e31_1_B DATA FIRST_RESID 34 DATA SEQUENCE TPHYLWIGCS DSRAPAEKLT NLEPGELFVH RNVANQVIHT DFNCLSVVQY DATA SEQUENCE AVDVLKIEHI IICGHTNCGG IHAAMADKDL GLINNWLLHI RDIWFKHGHL DATA SEQUENCE LGKLSPEKRA DMLTKINVAE QVYNLGRTSI VKSAWERGQK LSLHGWVYDV DATA SEQUENCE NDGFLVDQGV MATSRETLEI SYRNAIARLS I 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 34 T HA 0.000 nan 4.350 nan 0.000 0.228 34 T C 0.000 174.659 174.700 -0.068 0.000 1.109 34 T CA 0.000 62.101 62.100 0.002 0.000 1.349 34 T CB 0.000 68.886 68.868 0.030 0.000 0.612 35 P HA 0.439 nan 4.420 nan 0.000 0.277 35 P C -0.194 177.127 177.300 0.034 0.000 1.240 35 P CA -0.119 62.945 63.100 -0.059 0.000 0.798 35 P CB 0.660 32.428 31.700 0.113 0.000 0.979 36 H N -0.294 118.821 119.070 0.075 0.000 2.750 36 H HA 0.206 4.755 4.556 -0.012 0.000 0.263 36 H C 0.009 175.227 175.328 -0.183 0.000 0.964 36 H CA 0.360 56.339 56.048 -0.114 0.000 1.205 36 H CB -0.220 29.399 29.762 -0.238 0.000 1.454 36 H HN 0.414 nan 8.280 nan 0.000 0.503 37 Y N 0.672 121.155 120.300 0.305 0.000 2.446 37 Y HA 0.384 4.927 4.550 -0.010 0.000 0.338 37 Y C -0.176 175.909 175.900 0.307 0.000 1.055 37 Y CA -1.367 56.923 58.100 0.317 0.000 1.101 37 Y CB 2.010 40.655 38.460 0.310 0.000 1.221 37 Y HN -0.133 nan 8.280 nan 0.000 0.460 38 L N 3.789 125.281 121.223 0.449 0.000 2.313 38 L HA 0.470 4.803 4.340 -0.012 0.000 0.283 38 L C -1.411 175.702 176.870 0.405 0.000 1.013 38 L CA -1.082 54.030 54.840 0.453 0.000 0.816 38 L CB 0.989 43.278 42.059 0.383 0.000 1.236 38 L HN 0.770 nan 8.230 nan 0.000 0.419 39 W N 7.873 129.297 121.300 0.206 0.000 2.478 39 W HA 0.523 5.176 4.660 -0.012 0.000 0.318 39 W C -1.537 175.052 176.519 0.117 0.000 1.062 39 W CA -0.908 56.508 57.345 0.118 0.000 1.210 39 W CB 1.547 31.062 29.460 0.090 0.000 1.325 39 W HN 0.456 nan 8.180 nan 0.000 0.496 40 I N 6.861 127.251 120.570 -0.301 0.000 2.464 40 I HA 0.305 4.468 4.170 -0.012 0.000 0.277 40 I C 0.634 176.630 176.117 -0.202 0.000 1.040 40 I CA -0.385 60.870 61.300 -0.074 0.000 1.153 40 I CB 0.798 38.802 38.000 0.007 0.000 1.274 40 I HN 0.411 nan 8.210 nan 0.000 0.469 41 G N 3.722 112.561 108.800 0.065 0.000 2.537 41 G HA2 0.421 4.374 3.960 -0.012 0.000 0.323 41 G HA3 0.421 4.374 3.960 -0.012 0.000 0.323 41 G C -0.816 174.177 174.900 0.156 0.000 1.207 41 G CA -0.491 44.733 45.100 0.206 0.000 0.976 41 G HN 0.605 nan 8.290 nan 0.000 0.487 42 C N 0.075 119.503 119.300 0.214 0.000 2.605 42 C HA 0.463 4.916 4.460 -0.012 0.000 0.404 42 C C 2.085 177.153 174.990 0.129 0.000 1.284 42 C CA -0.120 59.011 59.018 0.188 0.000 2.199 42 C CB 0.501 28.426 27.740 0.308 0.000 2.647 42 C HN 0.655 nan 8.230 nan 0.000 0.604 43 S N 2.250 117.987 115.700 0.062 0.000 2.500 43 S HA -0.104 4.359 4.470 -0.012 0.000 0.239 43 S C 1.098 175.710 174.600 0.020 0.000 0.989 43 S CA 1.071 59.277 58.200 0.010 0.000 0.951 43 S CB -0.386 62.793 63.200 -0.035 0.000 0.759 43 S HN 0.846 nan 8.310 nan 0.000 0.523 44 D N 1.238 121.680 120.400 0.071 0.000 2.403 44 D HA -0.033 4.600 4.640 -0.012 0.000 0.227 44 D C 1.462 177.713 176.300 -0.082 0.000 0.995 44 D CA 0.951 54.968 54.000 0.029 0.000 0.928 44 D CB -0.199 40.695 40.800 0.156 0.000 0.887 44 D HN 0.452 nan 8.370 nan 0.000 0.529 45 S N -1.036 114.614 115.700 -0.084 0.000 2.206 45 S HA -0.336 4.127 4.470 -0.012 0.000 0.241 45 S C 1.362 175.886 174.600 -0.127 0.000 1.163 45 S CA 1.349 59.497 58.200 -0.086 0.000 1.532 45 S CB -1.361 61.800 63.200 -0.065 0.000 1.946 45 S HN 0.450 nan 8.310 nan 0.000 0.590 46 R N 1.240 121.598 120.500 -0.237 0.000 2.246 46 R HA 0.438 4.771 4.340 -0.012 0.000 0.199 46 R C 1.096 177.222 176.300 -0.289 0.000 0.984 46 R CA 0.819 56.747 56.100 -0.286 0.000 1.015 46 R CB 0.102 30.161 30.300 -0.402 0.000 0.930 46 R HN 0.574 nan 8.270 nan 0.000 0.475 47 A N 2.966 125.668 122.820 -0.196 0.000 2.880 47 A HA 0.272 4.585 4.320 -0.012 0.000 0.328 47 A C -2.228 175.413 177.584 0.095 0.000 1.440 47 A CA -1.339 50.765 52.037 0.110 0.000 1.068 47 A CB 0.076 19.243 19.000 0.278 0.000 1.163 47 A HN -0.042 nan 8.150 nan 0.000 0.510 48 P HA 0.285 nan 4.420 nan 0.000 0.238 48 P C 0.952 178.158 177.300 -0.156 0.000 1.794 48 P CA 0.134 63.197 63.100 -0.061 0.000 1.088 48 P CB 0.760 32.434 31.700 -0.044 0.000 1.923 49 A N 3.418 126.014 122.820 -0.374 0.000 1.903 49 A HA -0.293 4.020 4.320 -0.012 0.000 0.219 49 A C 2.056 179.297 177.584 -0.572 0.000 1.191 49 A CA 2.046 53.593 52.037 -0.816 0.000 0.638 49 A CB -1.126 16.474 19.000 -2.333 0.000 0.823 49 A HN 0.332 nan 8.150 nan 0.000 0.451 50 E N -0.899 119.014 120.200 -0.479 0.000 2.335 50 E HA -0.321 4.022 4.350 -0.012 0.000 0.236 50 E C 1.965 178.437 176.600 -0.213 0.000 1.103 50 E CA 2.514 58.742 56.400 -0.286 0.000 1.010 50 E CB -0.195 29.386 29.700 -0.198 0.000 0.859 50 E HN 0.777 nan 8.360 nan 0.000 0.473 51 K N -0.783 119.508 120.400 -0.182 0.000 2.262 51 K HA 0.151 4.464 4.320 -0.012 0.000 0.200 51 K C 2.026 178.524 176.600 -0.169 0.000 1.058 51 K CA 0.231 56.430 56.287 -0.148 0.000 0.974 51 K CB -0.028 32.409 32.500 -0.104 0.000 0.910 51 K HN 0.025 nan 8.250 nan 0.000 0.484 52 L N 1.495 122.612 121.223 -0.177 0.000 2.184 52 L HA -0.445 3.888 4.340 -0.012 0.000 0.236 52 L C 2.590 179.326 176.870 -0.223 0.000 1.120 52 L CA 2.545 57.257 54.840 -0.214 0.000 0.844 52 L CB -1.290 40.633 42.059 -0.227 0.000 0.932 52 L HN 0.577 nan 8.230 nan 0.000 0.450 53 T N -2.942 111.489 114.554 -0.206 0.000 2.580 53 T HA -0.328 4.015 4.350 -0.012 0.000 0.265 53 T C 1.125 175.725 174.700 -0.167 0.000 1.063 53 T CA 1.714 63.719 62.100 -0.158 0.000 1.170 53 T CB -0.468 68.308 68.868 -0.154 0.000 0.863 53 T HN 0.614 nan 8.240 nan 0.000 0.418 54 N N -0.698 117.910 118.700 -0.152 0.000 3.113 54 N HA -0.108 4.625 4.740 -0.012 0.000 0.246 54 N C 0.006 175.454 175.510 -0.104 0.000 1.134 54 N CA 0.472 53.449 53.050 -0.123 0.000 0.704 54 N CB -1.338 37.074 38.487 -0.125 0.000 1.084 54 N HN 0.537 nan 8.380 nan 0.000 0.558 55 L N -0.424 120.729 121.223 -0.117 0.000 3.569 55 L HA 0.579 4.912 4.340 -0.012 0.000 0.178 55 L C 0.370 177.203 176.870 -0.061 0.000 1.286 55 L CA -0.060 54.718 54.840 -0.104 0.000 0.952 55 L CB 0.397 42.324 42.059 -0.221 0.000 1.540 55 L HN 0.249 nan 8.230 nan 0.000 0.661 56 E N -1.333 118.822 120.200 -0.074 0.000 2.377 56 E HA 0.215 4.558 4.350 -0.012 0.000 0.277 56 E C -2.760 173.814 176.600 -0.044 0.000 1.190 56 E CA -0.936 55.439 56.400 -0.043 0.000 0.917 56 E CB 2.120 31.817 29.700 -0.007 0.000 1.296 56 E HN 0.047 nan 8.360 nan 0.000 0.417 57 P HA 0.384 nan 4.420 nan 0.000 0.289 57 P C 0.394 177.701 177.300 0.012 0.000 1.293 57 P CA 0.436 63.528 63.100 -0.014 0.000 0.897 57 P CB 1.511 33.194 31.700 -0.028 0.000 1.166 58 G N 1.276 110.099 108.800 0.038 0.000 2.304 58 G HA2 -0.248 3.705 3.960 -0.012 0.000 0.252 58 G HA3 -0.248 3.705 3.960 -0.012 0.000 0.252 58 G C 0.713 175.633 174.900 0.034 0.000 1.014 58 G CA -0.007 45.120 45.100 0.045 0.000 0.619 58 G HN 0.570 nan 8.290 nan 0.000 0.525 59 E N -0.047 120.172 120.200 0.031 0.000 2.444 59 E HA 0.377 4.719 4.350 -0.012 0.000 0.191 59 E C 0.403 177.121 176.600 0.197 0.000 1.041 59 E CA 0.079 56.506 56.400 0.044 0.000 0.883 59 E CB 0.438 30.166 29.700 0.047 0.000 1.024 59 E HN 0.518 nan 8.360 nan 0.000 0.470 60 L N 0.767 122.097 121.223 0.178 0.000 2.438 60 L HA 0.373 4.706 4.340 -0.012 0.000 0.270 60 L C -1.470 175.572 176.870 0.287 0.000 0.972 60 L CA -0.809 54.168 54.840 0.229 0.000 0.831 60 L CB 1.659 43.769 42.059 0.084 0.000 1.273 60 L HN -0.101 nan 8.230 nan 0.000 0.405 61 F N 5.600 125.658 119.950 0.181 0.000 2.430 61 F HA 0.527 5.048 4.527 -0.011 0.000 0.362 61 F C -0.882 175.044 175.800 0.209 0.000 1.103 61 F CA -0.516 57.584 58.000 0.166 0.000 1.045 61 F CB 1.197 40.303 39.000 0.177 0.000 1.276 61 F HN 0.019 nan 8.300 nan 0.000 0.444 62 V N 5.213 125.101 119.914 -0.043 0.000 2.532 62 V HA 0.345 4.458 4.120 -0.012 0.000 0.295 62 V C -0.975 175.129 176.094 0.016 0.000 1.041 62 V CA -0.705 61.646 62.300 0.084 0.000 0.926 62 V CB 1.590 33.456 31.823 0.072 0.000 0.992 62 V HN 0.719 nan 8.190 nan 0.000 0.457 63 H N 4.289 123.389 119.070 0.050 0.000 2.689 63 H HA 0.646 5.197 4.556 -0.009 0.000 0.346 63 H C -0.686 174.699 175.328 0.095 0.000 1.037 63 H CA -0.589 55.470 56.048 0.017 0.000 1.234 63 H CB 1.159 30.932 29.762 0.018 0.000 1.572 63 H HN 0.568 nan 8.280 nan 0.000 0.524 64 R N 3.684 123.917 120.500 -0.445 0.000 2.561 64 R HA 0.356 4.689 4.340 -0.012 0.000 0.297 64 R C -1.187 174.860 176.300 -0.421 0.000 0.969 64 R CA -1.000 54.929 56.100 -0.285 0.000 0.879 64 R CB 1.503 31.757 30.300 -0.078 0.000 1.178 64 R HN 0.951 nan 8.270 nan 0.000 0.445 65 N N -1.085 117.482 118.700 -0.223 0.000 2.710 65 N HA 0.116 4.848 4.740 -0.012 0.000 0.257 65 N C -1.210 174.326 175.510 0.043 0.000 1.327 65 N CA -0.837 52.133 53.050 -0.134 0.000 0.861 65 N CB 1.094 39.533 38.487 -0.079 0.000 1.532 65 N HN 0.087 nan 8.380 nan 0.000 0.499 66 V N 0.856 120.772 119.914 0.004 0.000 2.509 66 V HA 0.360 4.473 4.120 -0.012 0.000 0.297 66 V C 1.403 177.717 176.094 0.366 0.000 1.014 66 V CA 1.006 63.386 62.300 0.134 0.000 1.127 66 V CB -0.513 31.332 31.823 0.037 0.000 0.925 66 V HN 1.310 nan 8.190 nan 0.000 0.480 67 A N 4.774 127.718 122.820 0.208 0.000 3.201 67 A HA -0.214 4.099 4.320 -0.012 0.000 0.260 67 A C 0.940 178.591 177.584 0.112 0.000 1.222 67 A CA 0.819 52.935 52.037 0.131 0.000 1.124 67 A CB -2.233 16.847 19.000 0.134 0.000 1.155 67 A HN 2.198 nan 8.150 nan 0.000 0.924 68 N N -1.637 117.158 118.700 0.157 0.000 2.696 68 N HA -0.232 4.500 4.740 -0.012 0.000 0.256 68 N C -0.339 175.228 175.510 0.094 0.000 1.031 68 N CA 1.526 54.647 53.050 0.118 0.000 0.730 68 N CB -1.687 36.845 38.487 0.074 0.000 0.894 68 N HN 0.931 nan 8.380 nan 0.000 0.544 69 Q N -0.038 119.856 119.800 0.157 0.000 2.226 69 Q HA 0.615 4.948 4.340 -0.012 0.000 0.256 69 Q C -0.223 175.803 176.000 0.043 0.000 0.962 69 Q CA -0.905 54.915 55.803 0.028 0.000 0.887 69 Q CB 2.325 30.981 28.738 -0.137 0.000 1.282 69 Q HN 0.239 nan 8.270 nan 0.000 0.449 70 V N 3.634 123.503 119.914 -0.073 0.000 2.284 70 V HA 0.329 4.442 4.120 -0.012 0.000 0.274 70 V C -0.321 175.620 176.094 -0.256 0.000 1.023 70 V CA -0.401 61.843 62.300 -0.094 0.000 0.808 70 V CB 0.625 32.406 31.823 -0.072 0.000 1.035 70 V HN 0.636 nan 8.190 nan 0.000 0.445 71 I N 4.165 124.543 120.570 -0.319 0.000 2.395 71 I HA 0.299 4.462 4.170 -0.012 0.000 0.289 71 I C 1.665 177.594 176.117 -0.314 0.000 1.023 71 I CA -0.450 60.543 61.300 -0.511 0.000 1.350 71 I CB 1.083 38.692 38.000 -0.652 0.000 1.409 71 I HN 0.609 nan 8.210 nan 0.000 0.507 72 H N 3.153 122.067 119.070 -0.259 0.000 2.357 72 H HA -0.150 4.399 4.556 -0.011 0.000 0.296 72 H C 1.548 176.751 175.328 -0.209 0.000 1.108 72 H CA 2.066 57.991 56.048 -0.206 0.000 1.273 72 H CB -0.506 29.149 29.762 -0.179 0.000 1.367 72 H HN 0.643 nan 8.280 nan 0.000 0.498 73 T N -1.465 113.044 114.554 -0.076 0.000 3.248 73 T HA 0.115 4.458 4.350 -0.012 0.000 0.271 73 T C 0.052 174.666 174.700 -0.143 0.000 1.005 73 T CA -0.387 61.632 62.100 -0.135 0.000 0.902 73 T CB 0.020 68.854 68.868 -0.057 0.000 1.102 73 T HN 0.023 nan 8.240 nan 0.000 0.548 74 D N 0.576 120.906 120.400 -0.116 0.000 2.428 74 D HA 0.316 4.949 4.640 -0.012 0.000 0.221 74 D C 0.434 176.734 176.300 -0.000 0.000 1.123 74 D CA -1.205 52.806 54.000 0.017 0.000 0.869 74 D CB -0.069 40.803 40.800 0.121 0.000 1.032 74 D HN 0.177 nan 8.370 nan 0.000 0.506 75 F N 2.297 122.282 119.950 0.059 0.000 2.250 75 F HA -0.168 4.348 4.527 -0.018 0.000 0.301 75 F C 2.360 178.173 175.800 0.021 0.000 1.077 75 F CA 0.598 58.618 58.000 0.034 0.000 1.348 75 F CB -0.051 38.969 39.000 0.033 0.000 1.040 75 F HN 0.455 nan 8.300 nan 0.000 0.509 76 N N -0.032 118.804 118.700 0.227 0.000 2.084 76 N HA -0.235 4.498 4.740 -0.012 0.000 0.190 76 N C 2.090 177.596 175.510 -0.007 0.000 1.030 76 N CA 1.820 54.946 53.050 0.127 0.000 0.849 76 N CB -0.633 37.943 38.487 0.147 0.000 1.012 76 N HN 0.389 nan 8.380 nan 0.000 0.423 77 C N 0.411 119.679 119.300 -0.053 0.000 2.519 77 C HA 0.261 4.714 4.460 -0.012 0.000 0.281 77 C C 2.909 177.806 174.990 -0.156 0.000 1.331 77 C CA -0.206 58.633 59.018 -0.298 0.000 1.725 77 C CB -1.243 26.433 27.740 -0.107 0.000 2.079 77 C HN 0.468 nan 8.230 nan 0.000 0.496 78 L N 1.004 122.193 121.223 -0.057 0.000 2.129 78 L HA -0.143 4.190 4.340 -0.012 0.000 0.212 78 L C 2.795 179.678 176.870 0.020 0.000 1.087 78 L CA 1.745 56.562 54.840 -0.038 0.000 0.757 78 L CB -0.670 41.344 42.059 -0.076 0.000 0.896 78 L HN 0.356 nan 8.230 nan 0.000 0.434 79 S N -0.565 115.174 115.700 0.065 0.000 2.355 79 S HA -0.138 4.325 4.470 -0.012 0.000 0.222 79 S C 2.042 176.708 174.600 0.110 0.000 1.031 79 S CA 1.235 59.500 58.200 0.108 0.000 0.993 79 S CB -0.160 63.113 63.200 0.121 0.000 0.859 79 S HN 0.177 nan 8.310 nan 0.000 0.453 80 V N 1.522 121.454 119.914 0.031 0.000 2.392 80 V HA -0.140 3.973 4.120 -0.012 0.000 0.249 80 V C 2.225 178.459 176.094 0.232 0.000 1.059 80 V CA 1.463 63.839 62.300 0.127 0.000 1.051 80 V CB -0.748 31.029 31.823 -0.077 0.000 0.658 80 V HN 0.344 nan 8.190 nan 0.000 0.455 81 V N -0.884 119.082 119.914 0.087 0.000 2.548 81 V HA -0.205 3.908 4.120 -0.012 0.000 0.249 81 V C 2.483 178.603 176.094 0.043 0.000 1.055 81 V CA 1.494 63.832 62.300 0.064 0.000 1.065 81 V CB -0.556 31.258 31.823 -0.015 0.000 0.681 81 V HN 0.525 nan 8.190 nan 0.000 0.462 82 Q N -0.819 119.016 119.800 0.057 0.000 2.020 82 Q HA -0.231 4.102 4.340 -0.012 0.000 0.202 82 Q C 2.230 178.261 176.000 0.051 0.000 0.982 82 Q CA 2.116 57.941 55.803 0.037 0.000 0.838 82 Q CB -0.319 28.459 28.738 0.068 0.000 0.899 82 Q HN 0.731 nan 8.270 nan 0.000 0.423 83 Y N 0.870 121.180 120.300 0.016 0.000 2.181 83 Y HA -0.271 4.274 4.550 -0.009 0.000 0.288 83 Y C 2.240 178.035 175.900 -0.174 0.000 1.146 83 Y CA 1.480 59.567 58.100 -0.020 0.000 1.164 83 Y CB -0.292 38.234 38.460 0.110 0.000 0.982 83 Y HN 0.158 nan 8.280 nan 0.000 0.515 84 A N -0.903 121.917 122.820 0.001 0.000 1.851 84 A HA -0.201 4.112 4.320 -0.012 0.000 0.216 84 A C 2.327 179.802 177.584 -0.180 0.000 1.195 84 A CA 2.376 54.286 52.037 -0.211 0.000 0.622 84 A CB -1.309 17.703 19.000 0.020 0.000 0.831 84 A HN 0.283 nan 8.150 nan 0.000 0.444 85 V N -0.044 119.798 119.914 -0.120 0.000 2.488 85 V HA -0.125 3.988 4.120 -0.012 0.000 0.246 85 V C 1.877 177.878 176.094 -0.155 0.000 1.046 85 V CA 2.206 64.422 62.300 -0.139 0.000 1.053 85 V CB -0.584 31.151 31.823 -0.147 0.000 0.679 85 V HN 0.510 nan 8.190 nan 0.000 0.458 86 D N -0.862 119.441 120.400 -0.162 0.000 2.369 86 D HA 0.021 4.654 4.640 -0.012 0.000 0.231 86 D C 2.075 178.241 176.300 -0.223 0.000 0.967 86 D CA 0.791 54.692 54.000 -0.165 0.000 0.905 86 D CB -0.012 40.709 40.800 -0.131 0.000 1.044 86 D HN 0.205 nan 8.370 nan 0.000 0.487 87 V N 1.095 120.798 119.914 -0.351 0.000 2.273 87 V HA -0.081 4.032 4.120 -0.012 0.000 0.242 87 V C 2.376 178.240 176.094 -0.384 0.000 1.035 87 V CA 1.086 63.093 62.300 -0.488 0.000 1.013 87 V CB -0.374 30.816 31.823 -1.055 0.000 0.652 87 V HN 0.146 nan 8.190 nan 0.000 0.452 88 L N -0.525 120.460 121.223 -0.397 0.000 2.313 88 L HA 0.077 4.410 4.340 -0.012 0.000 0.214 88 L C 0.495 177.263 176.870 -0.171 0.000 1.119 88 L CA 0.315 55.000 54.840 -0.258 0.000 0.809 88 L CB -0.459 41.419 42.059 -0.301 0.000 0.933 88 L HN 0.281 nan 8.230 nan 0.000 0.449 89 K N 1.319 121.611 120.400 -0.179 0.000 3.939 89 K HA -0.143 4.170 4.320 -0.012 0.000 0.281 89 K C -0.285 176.244 176.600 -0.118 0.000 0.981 89 K CA 0.524 56.729 56.287 -0.136 0.000 0.833 89 K CB -1.663 30.770 32.500 -0.112 0.000 1.501 89 K HN 0.151 nan 8.250 nan 0.000 0.445 90 I N 1.280 121.776 120.570 -0.124 0.000 2.823 90 I HA 0.006 4.169 4.170 -0.012 0.000 0.290 90 I C 1.799 177.829 176.117 -0.146 0.000 1.091 90 I CA 0.331 61.574 61.300 -0.094 0.000 1.365 90 I CB 0.805 38.777 38.000 -0.047 0.000 1.427 90 I HN 0.351 nan 8.210 nan 0.000 0.583 91 E N 1.968 122.037 120.200 -0.218 0.000 2.372 91 E HA 0.103 4.446 4.350 -0.012 0.000 0.201 91 E C -0.593 175.642 176.600 -0.609 0.000 0.938 91 E CA 0.342 56.476 56.400 -0.444 0.000 0.944 91 E CB 0.480 29.808 29.700 -0.619 0.000 0.937 91 E HN 0.477 nan 8.360 nan 0.000 0.495 92 H N -0.306 118.776 119.070 0.019 0.000 2.759 92 H HA 0.410 4.960 4.556 -0.009 0.000 0.354 92 H C -0.731 174.700 175.328 0.173 0.000 1.074 92 H CA -0.585 55.565 56.048 0.171 0.000 1.226 92 H CB 1.664 31.652 29.762 0.377 0.000 1.648 92 H HN -0.063 nan 8.280 nan 0.000 0.529 93 I N 4.193 124.886 120.570 0.205 0.000 2.406 93 I HA 0.308 4.471 4.170 -0.012 0.000 0.290 93 I C -0.203 175.940 176.117 0.043 0.000 0.999 93 I CA -0.593 60.778 61.300 0.119 0.000 1.124 93 I CB 1.703 39.714 38.000 0.018 0.000 1.289 93 I HN 0.305 nan 8.210 nan 0.000 0.441 94 I N 6.925 127.451 120.570 -0.074 0.000 2.378 94 I HA 0.420 4.583 4.170 -0.012 0.000 0.291 94 I C -0.315 175.474 176.117 -0.547 0.000 0.992 94 I CA -0.377 60.666 61.300 -0.428 0.000 1.154 94 I CB 1.756 39.324 38.000 -0.719 0.000 1.315 94 I HN 0.359 nan 8.210 nan 0.000 0.448 95 I N 5.547 125.825 120.570 -0.487 0.000 2.336 95 I HA 0.283 4.446 4.170 -0.012 0.000 0.292 95 I C -0.539 175.284 176.117 -0.489 0.000 0.991 95 I CA -0.382 60.672 61.300 -0.410 0.000 1.227 95 I CB 1.481 39.365 38.000 -0.193 0.000 1.366 95 I HN 0.559 nan 8.210 nan 0.000 0.466 96 C N 6.273 125.269 119.300 -0.508 0.000 2.322 96 C HA 0.738 5.191 4.460 -0.012 0.000 0.324 96 C C 0.796 175.808 174.990 0.036 0.000 1.249 96 C CA -0.288 58.583 59.018 -0.245 0.000 1.453 96 C CB -0.253 27.265 27.740 -0.371 0.000 2.145 96 C HN 0.957 nan 8.230 nan 0.000 0.466 97 G N 3.146 112.007 108.800 0.101 0.000 2.543 97 G HA2 0.661 4.614 3.960 -0.012 0.000 0.290 97 G HA3 0.661 4.614 3.960 -0.012 0.000 0.290 97 G C -0.929 174.114 174.900 0.238 0.000 1.310 97 G CA -0.113 45.047 45.100 0.100 0.000 1.025 97 G HN 1.133 nan 8.290 nan 0.000 0.502 98 H N -3.304 115.829 119.070 0.105 0.000 3.094 98 H HA 0.538 5.086 4.556 -0.012 0.000 0.335 98 H C -0.173 175.176 175.328 0.035 0.000 1.254 98 H CA -0.415 55.691 56.048 0.097 0.000 1.240 98 H CB 0.364 30.156 29.762 0.050 0.000 1.936 98 H HN 0.707 nan 8.280 nan 0.000 0.536 99 T N -0.188 114.462 114.554 0.161 0.000 2.828 99 T HA 0.182 4.525 4.350 -0.012 0.000 0.290 99 T C 0.113 174.893 174.700 0.134 0.000 1.019 99 T CA -0.429 61.720 62.100 0.083 0.000 1.031 99 T CB -0.044 68.879 68.868 0.093 0.000 1.001 99 T HN 1.136 nan 8.240 nan 0.000 0.531 100 N N -1.277 117.485 118.700 0.103 0.000 2.903 100 N HA -0.186 4.547 4.740 -0.012 0.000 0.308 100 N C -0.342 175.304 175.510 0.225 0.000 1.106 100 N CA 0.172 53.353 53.050 0.217 0.000 0.793 100 N CB -1.691 36.965 38.487 0.282 0.000 0.996 100 N HN 0.914 nan 8.380 nan 0.000 0.601 101 C N 2.429 121.759 119.300 0.050 0.000 2.329 101 C HA 0.806 5.259 4.460 -0.012 0.000 0.329 101 C C 1.998 177.060 174.990 0.119 0.000 1.275 101 C CA 0.094 59.102 59.018 -0.015 0.000 1.726 101 C CB 0.567 27.956 27.740 -0.586 0.000 2.291 101 C HN 0.816 nan 8.230 nan 0.000 0.514 102 G N 3.888 112.799 108.800 0.184 0.000 2.514 102 G HA2 -0.061 3.892 3.960 -0.012 0.000 0.217 102 G HA3 -0.061 3.892 3.960 -0.012 0.000 0.217 102 G C 1.601 176.564 174.900 0.104 0.000 1.198 102 G CA 1.252 46.443 45.100 0.152 0.000 0.780 102 G HN 1.290 nan 8.290 nan 0.000 0.565 103 G N 0.941 109.783 108.800 0.070 0.000 2.476 103 G HA2 -0.236 3.717 3.960 -0.012 0.000 0.218 103 G HA3 -0.236 3.717 3.960 -0.012 0.000 0.218 103 G C 1.670 176.567 174.900 -0.006 0.000 1.164 103 G CA 1.114 46.247 45.100 0.055 0.000 0.768 103 G HN 0.329 nan 8.290 nan 0.000 0.560 104 I N 0.551 121.063 120.570 -0.096 0.000 2.163 104 I HA -0.085 4.078 4.170 -0.012 0.000 0.240 104 I C 2.482 178.466 176.117 -0.222 0.000 1.081 104 I CA 1.015 62.193 61.300 -0.204 0.000 1.353 104 I CB -1.491 36.316 38.000 -0.322 0.000 1.054 104 I HN 0.221 nan 8.210 nan 0.000 0.407 105 H N 0.949 119.962 119.070 -0.093 0.000 2.353 105 H HA -0.109 4.440 4.556 -0.011 0.000 0.298 105 H C 2.235 177.518 175.328 -0.075 0.000 1.103 105 H CA 1.804 57.798 56.048 -0.091 0.000 1.293 105 H CB -0.192 29.536 29.762 -0.056 0.000 1.372 105 H HN 0.318 nan 8.280 nan 0.000 0.501 106 A N 1.180 124.046 122.820 0.076 0.000 1.898 106 A HA -0.061 4.252 4.320 -0.012 0.000 0.216 106 A C 2.756 180.355 177.584 0.023 0.000 1.181 106 A CA 1.668 53.736 52.037 0.052 0.000 0.620 106 A CB -0.883 18.154 19.000 0.061 0.000 0.819 106 A HN 0.436 nan 8.150 nan 0.000 0.442 107 A N 0.004 122.821 122.820 -0.006 0.000 1.927 107 A HA -0.255 4.058 4.320 -0.012 0.000 0.220 107 A C 2.225 179.782 177.584 -0.044 0.000 1.185 107 A CA 2.277 54.301 52.037 -0.022 0.000 0.639 107 A CB -0.633 18.329 19.000 -0.063 0.000 0.820 107 A HN 0.596 nan 8.150 nan 0.000 0.451 108 M N -0.747 118.754 119.600 -0.165 0.000 2.510 108 M HA 0.242 4.715 4.480 -0.012 0.000 0.256 108 M C 1.270 177.535 176.300 -0.058 0.000 1.132 108 M CA 0.358 55.478 55.300 -0.300 0.000 1.105 108 M CB -0.475 31.778 32.600 -0.579 0.000 1.375 108 M HN 0.366 nan 8.290 nan 0.000 0.477 109 A N 1.438 124.255 122.820 -0.004 0.000 2.475 109 A HA -0.026 4.287 4.320 -0.012 0.000 0.239 109 A C 0.428 178.060 177.584 0.082 0.000 1.087 109 A CA 0.497 52.560 52.037 0.043 0.000 0.779 109 A CB 0.028 19.053 19.000 0.041 0.000 1.036 109 A HN 0.362 nan 8.150 nan 0.000 0.506 110 D N -0.829 119.621 120.400 0.084 0.000 2.538 110 D HA 0.173 4.806 4.640 -0.012 0.000 0.231 110 D C -0.622 175.724 176.300 0.076 0.000 1.229 110 D CA 0.049 54.111 54.000 0.102 0.000 0.828 110 D CB -0.021 40.842 40.800 0.105 0.000 1.035 110 D HN 0.366 nan 8.370 nan 0.000 0.495 111 K N 0.890 121.328 120.400 0.063 0.000 2.426 111 K HA 0.255 4.568 4.320 -0.012 0.000 0.254 111 K C -0.983 175.644 176.600 0.046 0.000 0.936 111 K CA -0.834 55.482 56.287 0.049 0.000 0.801 111 K CB 2.116 34.639 32.500 0.039 0.000 1.139 111 K HN 0.011 nan 8.250 nan 0.000 0.424 112 D N 2.703 123.128 120.400 0.042 0.000 2.425 112 D HA 0.055 4.688 4.640 -0.012 0.000 0.247 112 D C -0.137 176.184 176.300 0.035 0.000 1.147 112 D CA 0.014 54.038 54.000 0.040 0.000 0.879 112 D CB 0.541 41.362 40.800 0.036 0.000 1.179 112 D HN 0.434 nan 8.370 nan 0.000 0.456 113 L N 4.013 125.259 121.223 0.037 0.000 3.255 113 L HA 0.391 4.723 4.340 -0.012 0.000 0.293 113 L C 1.352 178.241 176.870 0.031 0.000 1.302 113 L CA -0.312 54.547 54.840 0.032 0.000 0.977 113 L CB -0.059 42.021 42.059 0.035 0.000 1.390 113 L HN 0.828 nan 8.230 nan 0.000 0.588 114 G N 0.712 109.531 108.800 0.032 0.000 2.611 114 G HA2 -0.399 3.554 3.960 -0.012 0.000 0.301 114 G HA3 -0.399 3.554 3.960 -0.012 0.000 0.301 114 G C 0.658 175.584 174.900 0.043 0.000 1.233 114 G CA 0.445 45.564 45.100 0.032 0.000 0.993 114 G HN 0.116 nan 8.290 nan 0.000 0.553 115 L N -0.062 121.185 121.223 0.040 0.000 2.013 115 L HA 0.004 4.337 4.340 -0.012 0.000 0.212 115 L C 2.915 179.838 176.870 0.089 0.000 1.073 115 L CA 2.430 57.303 54.840 0.056 0.000 0.753 115 L CB -0.984 41.095 42.059 0.033 0.000 0.890 115 L HN 0.604 nan 8.230 nan 0.000 0.432 116 I N -0.191 120.420 120.570 0.068 0.000 2.479 116 I HA -0.344 3.819 4.170 -0.012 0.000 0.258 116 I C 2.046 178.253 176.117 0.151 0.000 1.165 116 I CA 1.238 62.599 61.300 0.103 0.000 1.422 116 I CB -0.480 37.554 38.000 0.058 0.000 1.087 116 I HN 0.361 nan 8.210 nan 0.000 0.441 117 N N 0.334 119.095 118.700 0.103 0.000 2.135 117 N HA -0.125 4.608 4.740 -0.012 0.000 0.186 117 N C 1.542 177.096 175.510 0.073 0.000 1.027 117 N CA 1.204 54.303 53.050 0.082 0.000 0.849 117 N CB -0.346 38.175 38.487 0.057 0.000 1.002 117 N HN 0.335 nan 8.380 nan 0.000 0.425 118 N N 0.199 118.948 118.700 0.082 0.000 2.060 118 N HA -0.211 4.522 4.740 -0.012 0.000 0.195 118 N C 1.392 176.951 175.510 0.082 0.000 1.028 118 N CA 0.911 53.995 53.050 0.057 0.000 0.861 118 N CB -0.572 37.974 38.487 0.099 0.000 1.029 118 N HN 0.456 nan 8.380 nan 0.000 0.428 119 W N 0.611 121.916 121.300 0.009 0.000 2.363 119 W HA -0.061 4.591 4.660 -0.013 0.000 0.296 119 W C 0.824 177.374 176.519 0.051 0.000 1.212 119 W CA 0.645 58.032 57.345 0.071 0.000 1.260 119 W CB -0.100 29.399 29.460 0.065 0.000 1.131 119 W HN 0.042 nan 8.180 nan 0.000 0.530 120 L N 0.773 122.092 121.223 0.160 0.000 2.395 120 L HA -0.056 4.277 4.340 -0.012 0.000 0.218 120 L C 2.385 179.213 176.870 -0.070 0.000 1.130 120 L CA 1.004 55.872 54.840 0.048 0.000 0.826 120 L CB -1.508 40.612 42.059 0.102 0.000 0.941 120 L HN -0.018 nan 8.230 nan 0.000 0.451 121 L N -1.159 119.982 121.223 -0.137 0.000 2.187 121 L HA -0.261 4.072 4.340 -0.012 0.000 0.213 121 L C 2.515 179.215 176.870 -0.283 0.000 1.100 121 L CA 0.821 55.528 54.840 -0.222 0.000 0.765 121 L CB -0.481 41.426 42.059 -0.254 0.000 0.904 121 L HN 0.407 nan 8.230 nan 0.000 0.437 122 H N -0.630 118.328 119.070 -0.187 0.000 2.423 122 H HA -0.035 4.515 4.556 -0.010 0.000 0.297 122 H C 2.189 177.410 175.328 -0.178 0.000 1.075 122 H CA 1.168 57.084 56.048 -0.219 0.000 1.342 122 H CB 0.294 29.847 29.762 -0.347 0.000 1.395 122 H HN 0.330 nan 8.280 nan 0.000 0.530 123 I N 0.243 120.776 120.570 -0.063 0.000 3.030 123 I HA -0.085 4.078 4.170 -0.012 0.000 0.270 123 I C 2.224 178.328 176.117 -0.022 0.000 1.211 123 I CA 0.391 61.667 61.300 -0.040 0.000 1.479 123 I CB -0.236 37.735 38.000 -0.047 0.000 1.105 123 I HN 0.131 nan 8.210 nan 0.000 0.447 124 R N 0.922 121.369 120.500 -0.088 0.000 2.075 124 R HA -0.145 4.188 4.340 -0.012 0.000 0.232 124 R C 1.751 177.767 176.300 -0.474 0.000 1.126 124 R CA 1.298 57.280 56.100 -0.196 0.000 0.963 124 R CB -0.181 29.930 30.300 -0.316 0.000 0.858 124 R HN 0.288 nan 8.270 nan 0.000 0.435 125 D N 0.770 120.975 120.400 -0.325 0.000 2.149 125 D HA -0.138 4.495 4.640 -0.012 0.000 0.198 125 D C 1.854 178.137 176.300 -0.028 0.000 0.990 125 D CA 1.094 54.968 54.000 -0.211 0.000 0.839 125 D CB -0.076 40.684 40.800 -0.068 0.000 0.948 125 D HN 0.224 nan 8.370 nan 0.000 0.460 126 I N -0.243 120.354 120.570 0.046 0.000 2.202 126 I HA -0.220 3.943 4.170 -0.012 0.000 0.242 126 I C 2.316 178.624 176.117 0.318 0.000 1.091 126 I CA 0.540 61.954 61.300 0.190 0.000 1.368 126 I CB -0.168 37.926 38.000 0.158 0.000 1.058 126 I HN 0.125 nan 8.210 nan 0.000 0.410 127 W N 2.284 123.597 121.300 0.021 0.000 2.301 127 W HA -0.309 4.344 4.660 -0.013 0.000 0.325 127 W C 2.300 178.978 176.519 0.265 0.000 1.250 127 W CA 1.574 58.975 57.345 0.093 0.000 1.261 127 W CB -1.077 28.386 29.460 0.004 0.000 1.157 127 W HN 0.071 nan 8.180 nan 0.000 0.473 128 F N 1.100 121.006 119.950 -0.073 0.000 2.065 128 F HA -0.226 4.294 4.527 -0.011 0.000 0.298 128 F C 2.578 178.327 175.800 -0.085 0.000 1.112 128 F CA 1.872 59.730 58.000 -0.237 0.000 1.212 128 F CB -1.901 36.977 39.000 -0.202 0.000 0.975 128 F HN -0.020 nan 8.300 nan 0.000 0.476 129 K N -0.332 120.179 120.400 0.185 0.000 2.066 129 K HA -0.250 4.063 4.320 -0.012 0.000 0.221 129 K C 1.034 177.585 176.600 -0.083 0.000 1.056 129 K CA 2.234 58.522 56.287 0.001 0.000 0.950 129 K CB -0.447 32.027 32.500 -0.043 0.000 0.726 129 K HN 0.355 nan 8.250 nan 0.000 0.456 130 H N -0.957 118.203 119.070 0.151 0.000 2.655 130 H HA 0.103 4.651 4.556 -0.012 0.000 0.309 130 H C 1.218 176.646 175.328 0.168 0.000 1.180 130 H CA 0.248 56.383 56.048 0.145 0.000 1.087 130 H CB 0.503 30.347 29.762 0.136 0.000 1.494 130 H HN 0.481 nan 8.280 nan 0.000 0.515 131 G N 0.284 109.200 108.800 0.194 0.000 2.434 131 G HA2 -0.275 3.678 3.960 -0.012 0.000 0.214 131 G HA3 -0.275 3.678 3.960 -0.012 0.000 0.214 131 G C 1.529 176.516 174.900 0.145 0.000 1.202 131 G CA 0.411 45.590 45.100 0.133 0.000 0.788 131 G HN 0.509 nan 8.290 nan 0.000 0.539 132 H N 0.747 119.845 119.070 0.047 0.000 2.267 132 H HA -0.156 4.393 4.556 -0.012 0.000 0.291 132 H C 2.518 177.889 175.328 0.072 0.000 1.094 132 H CA 1.864 57.937 56.048 0.042 0.000 1.227 132 H CB -0.508 29.266 29.762 0.021 0.000 1.351 132 H HN 0.262 nan 8.280 nan 0.000 0.483 133 L N 0.459 121.705 121.223 0.039 0.000 2.034 133 L HA -0.238 4.095 4.340 -0.012 0.000 0.217 133 L C 2.630 179.487 176.870 -0.022 0.000 1.077 133 L CA 1.736 56.572 54.840 -0.008 0.000 0.769 133 L CB -0.286 41.862 42.059 0.149 0.000 0.890 133 L HN 0.302 nan 8.230 nan 0.000 0.435 134 L N -1.136 120.138 121.223 0.086 0.000 2.418 134 L HA 0.019 4.352 4.340 -0.012 0.000 0.218 134 L C 2.392 179.323 176.870 0.102 0.000 1.125 134 L CA 0.549 55.464 54.840 0.125 0.000 0.835 134 L CB -0.643 41.581 42.059 0.275 0.000 0.953 134 L HN 0.361 nan 8.230 nan 0.000 0.454 135 G N -0.413 108.417 108.800 0.050 0.000 2.424 135 G HA2 -0.219 3.734 3.960 -0.012 0.000 0.214 135 G HA3 -0.219 3.734 3.960 -0.012 0.000 0.214 135 G C 1.010 175.888 174.900 -0.037 0.000 1.202 135 G CA -0.204 44.908 45.100 0.021 0.000 0.793 135 G HN 0.152 nan 8.290 nan 0.000 0.534 136 K N 0.275 120.592 120.400 -0.138 0.000 2.191 136 K HA 0.127 4.440 4.320 -0.012 0.000 0.205 136 K C -1.105 175.457 176.600 -0.064 0.000 1.084 136 K CA 0.073 56.280 56.287 -0.133 0.000 1.270 136 K CB -0.739 31.604 32.500 -0.262 0.000 1.067 136 K HN 0.140 nan 8.250 nan 0.000 0.232 137 L N -0.519 120.691 121.223 -0.022 0.000 3.055 137 L HA 0.056 4.389 4.340 -0.012 0.000 0.260 137 L C -1.301 175.575 176.870 0.010 0.000 0.986 137 L CA -0.330 54.508 54.840 -0.003 0.000 1.009 137 L CB 1.747 43.809 42.059 0.005 0.000 1.508 137 L HN 0.117 nan 8.230 nan 0.000 0.407 138 S N 1.864 117.570 115.700 0.009 0.000 2.499 138 S HA 0.524 4.987 4.470 -0.012 0.000 0.279 138 S C -1.882 172.727 174.600 0.016 0.000 1.219 138 S CA -1.104 57.104 58.200 0.013 0.000 1.062 138 S CB 1.275 64.481 63.200 0.009 0.000 0.978 138 S HN 0.494 nan 8.310 nan 0.000 0.489 139 P HA -0.238 nan 4.420 nan 0.000 0.222 139 P C 1.384 178.693 177.300 0.015 0.000 1.155 139 P CA 1.625 64.740 63.100 0.025 0.000 0.890 139 P CB 0.065 31.783 31.700 0.030 0.000 0.790 140 E N -0.888 119.323 120.200 0.018 0.000 2.250 140 E HA -0.105 4.238 4.350 -0.012 0.000 0.192 140 E C 1.369 177.980 176.600 0.019 0.000 0.986 140 E CA 1.002 57.418 56.400 0.027 0.000 0.849 140 E CB -0.711 29.004 29.700 0.026 0.000 0.797 140 E HN 0.138 nan 8.360 nan 0.000 0.482 141 K N 1.303 121.707 120.400 0.007 0.000 2.362 141 K HA 0.026 4.339 4.320 -0.012 0.000 0.200 141 K C 2.112 178.697 176.600 -0.024 0.000 1.046 141 K CA 0.484 56.769 56.287 -0.003 0.000 0.952 141 K CB -0.202 32.297 32.500 -0.001 0.000 0.753 141 K HN 0.183 nan 8.250 nan 0.000 0.466 142 R N 0.801 121.279 120.500 -0.036 0.000 2.064 142 R HA -0.067 4.265 4.340 -0.012 0.000 0.228 142 R C 2.282 178.500 176.300 -0.137 0.000 1.144 142 R CA 1.270 57.326 56.100 -0.073 0.000 0.932 142 R CB -0.746 29.505 30.300 -0.082 0.000 0.833 142 R HN 0.159 nan 8.270 nan 0.000 0.429 143 A N 1.952 124.663 122.820 -0.182 0.000 1.762 143 A HA -0.406 3.906 4.320 -0.012 0.000 0.285 143 A C 1.686 179.138 177.584 -0.220 0.000 2.926 143 A CA 2.733 54.602 52.037 -0.281 0.000 0.873 143 A CB -1.339 17.566 19.000 -0.159 0.000 0.820 143 A HN 0.408 nan 8.150 nan 0.000 0.524 144 D N -1.882 118.449 120.400 -0.115 0.000 2.103 144 D HA -0.055 4.578 4.640 -0.012 0.000 0.199 144 D C 1.893 178.151 176.300 -0.071 0.000 0.978 144 D CA 1.632 55.588 54.000 -0.074 0.000 0.829 144 D CB -0.458 40.327 40.800 -0.024 0.000 0.981 144 D HN 0.437 nan 8.370 nan 0.000 0.464 145 M N 0.640 120.201 119.600 -0.066 0.000 2.082 145 M HA -0.148 4.325 4.480 -0.012 0.000 0.258 145 M C 1.877 178.126 176.300 -0.085 0.000 1.071 145 M CA 1.121 56.384 55.300 -0.061 0.000 1.103 145 M CB -0.693 31.879 32.600 -0.046 0.000 1.307 145 M HN 0.068 nan 8.290 nan 0.000 0.409 146 L N -0.303 120.854 121.223 -0.110 0.000 2.043 146 L HA -0.193 4.139 4.340 -0.012 0.000 0.212 146 L C 2.132 178.931 176.870 -0.117 0.000 1.075 146 L CA 2.320 57.088 54.840 -0.120 0.000 0.752 146 L CB -1.520 40.432 42.059 -0.178 0.000 0.891 146 L HN 0.434 nan 8.230 nan 0.000 0.432 147 T N -0.190 114.284 114.554 -0.132 0.000 2.699 147 T HA -0.241 4.102 4.350 -0.012 0.000 0.268 147 T C 1.849 176.513 174.700 -0.061 0.000 1.036 147 T CA 1.934 63.964 62.100 -0.116 0.000 1.147 147 T CB -0.112 68.680 68.868 -0.126 0.000 0.862 147 T HN 0.427 nan 8.240 nan 0.000 0.446 148 K N 0.550 120.923 120.400 -0.046 0.000 1.984 148 K HA 0.035 4.348 4.320 -0.012 0.000 0.209 148 K C 2.313 178.888 176.600 -0.041 0.000 1.046 148 K CA 1.213 57.487 56.287 -0.021 0.000 0.934 148 K CB -0.405 32.083 32.500 -0.020 0.000 0.717 148 K HN 0.302 nan 8.250 nan 0.000 0.438 149 I N 1.870 122.385 120.570 -0.091 0.000 2.151 149 I HA -0.348 3.815 4.170 -0.012 0.000 0.243 149 I C 2.332 178.413 176.117 -0.060 0.000 1.080 149 I CA 1.352 62.564 61.300 -0.145 0.000 1.339 149 I CB -0.652 37.190 38.000 -0.263 0.000 1.039 149 I HN 0.266 nan 8.210 nan 0.000 0.409 150 N N 0.981 119.653 118.700 -0.046 0.000 2.060 150 N HA -0.181 4.552 4.740 -0.012 0.000 0.195 150 N C 1.708 177.222 175.510 0.008 0.000 1.028 150 N CA 1.575 54.615 53.050 -0.017 0.000 0.861 150 N CB -0.309 38.153 38.487 -0.042 0.000 1.029 150 N HN 0.125 nan 8.380 nan 0.000 0.428 151 V N 0.537 120.455 119.914 0.008 0.000 2.295 151 V HA -0.191 3.922 4.120 -0.012 0.000 0.246 151 V C 2.354 178.486 176.094 0.063 0.000 1.049 151 V CA 1.813 64.128 62.300 0.025 0.000 1.024 151 V CB -1.152 30.694 31.823 0.037 0.000 0.648 151 V HN 0.478 nan 8.190 nan 0.000 0.447 152 A N -0.380 122.487 122.820 0.078 0.000 1.892 152 A HA -0.262 4.051 4.320 -0.012 0.000 0.218 152 A C 2.200 179.941 177.584 0.261 0.000 1.188 152 A CA 2.036 54.162 52.037 0.149 0.000 0.631 152 A CB -0.463 18.576 19.000 0.065 0.000 0.822 152 A HN 0.573 nan 8.150 nan 0.000 0.447 153 E N -0.670 119.662 120.200 0.221 0.000 2.107 153 E HA -0.142 4.201 4.350 -0.012 0.000 0.191 153 E C 2.240 178.926 176.600 0.143 0.000 0.982 153 E CA 0.899 57.451 56.400 0.254 0.000 0.809 153 E CB -0.267 29.554 29.700 0.201 0.000 0.756 153 E HN 0.594 nan 8.360 nan 0.000 0.459 154 Q N 0.506 120.350 119.800 0.072 0.000 2.079 154 Q HA -0.078 4.255 4.340 -0.012 0.000 0.200 154 Q C 2.513 178.533 176.000 0.033 0.000 0.974 154 Q CA 0.732 56.541 55.803 0.011 0.000 0.840 154 Q CB -0.733 27.995 28.738 -0.017 0.000 0.898 154 Q HN 0.157 nan 8.270 nan 0.000 0.430 155 V N 0.520 120.477 119.914 0.072 0.000 2.332 155 V HA -0.278 3.835 4.120 -0.012 0.000 0.248 155 V C 2.106 178.272 176.094 0.121 0.000 1.055 155 V CA 1.863 64.212 62.300 0.081 0.000 1.038 155 V CB -0.796 31.087 31.823 0.100 0.000 0.651 155 V HN 0.260 nan 8.190 nan 0.000 0.450 156 Y N 1.766 122.063 120.300 -0.006 0.000 2.207 156 Y HA -0.224 4.322 4.550 -0.007 0.000 0.287 156 Y C 2.482 178.339 175.900 -0.071 0.000 1.156 156 Y CA 1.741 59.771 58.100 -0.115 0.000 1.182 156 Y CB -0.367 37.834 38.460 -0.432 0.000 0.979 156 Y HN 0.331 nan 8.280 nan 0.000 0.521 157 N N -0.021 118.681 118.700 0.004 0.000 2.106 157 N HA -0.172 4.561 4.740 -0.012 0.000 0.188 157 N C 1.896 177.370 175.510 -0.059 0.000 1.029 157 N CA 1.279 54.316 53.050 -0.022 0.000 0.848 157 N CB -0.930 37.503 38.487 -0.089 0.000 1.007 157 N HN 0.325 nan 8.380 nan 0.000 0.423 158 L N 1.212 122.400 121.223 -0.059 0.000 1.997 158 L HA -0.083 4.250 4.340 -0.012 0.000 0.216 158 L C 1.950 178.743 176.870 -0.129 0.000 1.074 158 L CA 1.920 56.709 54.840 -0.085 0.000 0.763 158 L CB -1.356 40.663 42.059 -0.068 0.000 0.890 158 L HN 0.238 nan 8.230 nan 0.000 0.434 159 G N -1.767 106.976 108.800 -0.094 0.000 2.776 159 G HA2 -0.164 3.789 3.960 -0.012 0.000 0.209 159 G HA3 -0.164 3.789 3.960 -0.012 0.000 0.209 159 G C 1.543 176.380 174.900 -0.106 0.000 1.145 159 G CA 0.355 45.416 45.100 -0.065 0.000 0.791 159 G HN 0.419 nan 8.290 nan 0.000 0.530 160 R N 0.129 120.513 120.500 -0.192 0.000 2.362 160 R HA 0.139 4.472 4.340 -0.012 0.000 0.227 160 R C 0.857 177.054 176.300 -0.171 0.000 0.905 160 R CA 0.276 56.251 56.100 -0.209 0.000 1.067 160 R CB 0.335 30.441 30.300 -0.324 0.000 1.078 160 R HN 0.298 nan 8.270 nan 0.000 0.516 161 T N -1.893 112.566 114.554 -0.158 0.000 2.916 161 T HA 0.088 4.431 4.350 -0.012 0.000 0.303 161 T C 1.241 175.850 174.700 -0.151 0.000 1.025 161 T CA -0.427 61.586 62.100 -0.146 0.000 1.142 161 T CB 1.696 70.480 68.868 -0.141 0.000 0.947 161 T HN -0.086 nan 8.240 nan 0.000 0.544 162 S N 2.326 117.950 115.700 -0.126 0.000 2.372 162 S HA -0.145 4.318 4.470 -0.012 0.000 0.227 162 S C 1.936 176.460 174.600 -0.126 0.000 1.044 162 S CA 1.542 59.678 58.200 -0.106 0.000 1.050 162 S CB -0.700 62.450 63.200 -0.083 0.000 0.901 162 S HN 0.755 nan 8.310 nan 0.000 0.447 163 I N 1.007 121.497 120.570 -0.134 0.000 2.087 163 I HA -0.239 3.924 4.170 -0.012 0.000 0.240 163 I C 2.249 178.226 176.117 -0.234 0.000 1.054 163 I CA 1.358 62.568 61.300 -0.150 0.000 1.311 163 I CB -0.660 37.260 38.000 -0.134 0.000 1.024 163 I HN 0.164 nan 8.210 nan 0.000 0.402 164 V N 0.542 120.263 119.914 -0.321 0.000 2.323 164 V HA -0.198 3.915 4.120 -0.012 0.000 0.244 164 V C 2.330 178.046 176.094 -0.630 0.000 1.041 164 V CA 1.559 63.504 62.300 -0.593 0.000 1.025 164 V CB -0.689 30.700 31.823 -0.723 0.000 0.656 164 V HN 0.362 nan 8.190 nan 0.000 0.451 165 K N 0.398 120.609 120.400 -0.316 0.000 2.286 165 K HA -0.144 4.169 4.320 -0.012 0.000 0.203 165 K C 2.192 178.793 176.600 0.002 0.000 1.045 165 K CA 1.681 57.947 56.287 -0.036 0.000 0.935 165 K CB -0.248 32.253 32.500 0.002 0.000 0.737 165 K HN 0.472 nan 8.250 nan 0.000 0.460 166 S N 0.678 116.321 115.700 -0.094 0.000 2.427 166 S HA 0.056 4.519 4.470 -0.012 0.000 0.224 166 S C 2.168 176.740 174.600 -0.047 0.000 1.047 166 S CA 0.559 58.731 58.200 -0.047 0.000 0.953 166 S CB 0.047 63.207 63.200 -0.066 0.000 0.824 166 S HN 0.383 nan 8.310 nan 0.000 0.502 167 A N 1.959 124.693 122.820 -0.143 0.000 1.903 167 A HA -0.198 4.115 4.320 -0.012 0.000 0.219 167 A C 1.855 179.454 177.584 0.025 0.000 1.191 167 A CA 1.749 53.707 52.037 -0.131 0.000 0.638 167 A CB -1.087 17.742 19.000 -0.286 0.000 0.823 167 A HN 0.616 nan 8.150 nan 0.000 0.451 168 W N -0.179 121.088 121.300 -0.054 0.000 2.335 168 W HA -0.106 4.546 4.660 -0.013 0.000 0.311 168 W C 2.331 178.825 176.519 -0.042 0.000 1.213 168 W CA 1.236 58.552 57.345 -0.049 0.000 1.274 168 W CB -1.162 28.268 29.460 -0.049 0.000 1.148 168 W HN 0.549 nan 8.180 nan 0.000 0.498 169 E N -0.288 120.026 120.200 0.190 0.000 2.150 169 E HA -0.171 4.172 4.350 -0.012 0.000 0.193 169 E C 1.957 178.590 176.600 0.055 0.000 0.985 169 E CA 1.117 57.573 56.400 0.094 0.000 0.814 169 E CB -0.233 29.503 29.700 0.061 0.000 0.752 169 E HN 0.307 nan 8.360 nan 0.000 0.466 170 R N -0.115 120.412 120.500 0.045 0.000 2.320 170 R HA 0.133 4.466 4.340 -0.012 0.000 0.211 170 R C 0.872 177.187 176.300 0.025 0.000 0.931 170 R CA 0.644 56.756 56.100 0.020 0.000 1.071 170 R CB -0.082 30.218 30.300 -0.001 0.000 1.025 170 R HN 0.059 nan 8.270 nan 0.000 0.495 171 G N 1.418 110.251 108.800 0.054 0.000 2.225 171 G HA2 -0.380 3.573 3.960 -0.012 0.000 0.264 171 G HA3 -0.380 3.573 3.960 -0.012 0.000 0.264 171 G C -0.309 174.618 174.900 0.045 0.000 1.060 171 G CA 0.542 45.672 45.100 0.050 0.000 0.833 171 G HN 0.659 nan 8.290 nan 0.000 0.498 172 Q N -0.171 119.665 119.800 0.059 0.000 2.293 172 Q HA 0.450 4.783 4.340 -0.012 0.000 0.251 172 Q C 0.545 176.586 176.000 0.069 0.000 0.930 172 Q CA -0.647 55.172 55.803 0.026 0.000 0.893 172 Q CB 0.540 29.266 28.738 -0.020 0.000 1.215 172 Q HN 0.292 nan 8.270 nan 0.000 0.425 173 K N 3.962 124.370 120.400 0.012 0.000 2.336 173 K HA 0.161 4.474 4.320 -0.012 0.000 0.290 173 K C -1.475 175.116 176.600 -0.016 0.000 1.067 173 K CA -0.185 56.106 56.287 0.007 0.000 0.962 173 K CB 0.045 32.516 32.500 -0.048 0.000 1.008 173 K HN 0.452 nan 8.250 nan 0.000 0.467 174 L N 4.035 125.323 121.223 0.110 0.000 2.441 174 L HA 0.317 4.650 4.340 -0.012 0.000 0.270 174 L C -1.119 175.881 176.870 0.216 0.000 0.973 174 L CA -0.102 54.777 54.840 0.066 0.000 0.842 174 L CB 1.783 43.800 42.059 -0.069 0.000 1.239 174 L HN 0.601 nan 8.230 nan 0.000 0.406 175 S N 5.103 120.827 115.700 0.040 0.000 2.501 175 S HA 0.871 5.334 4.470 -0.012 0.000 0.301 175 S C -0.739 173.753 174.600 -0.180 0.000 1.096 175 S CA -0.812 57.394 58.200 0.010 0.000 1.063 175 S CB 1.576 64.819 63.200 0.072 0.000 1.042 175 S HN 0.550 nan 8.310 nan 0.000 0.494 176 L N 3.649 124.720 121.223 -0.254 0.000 2.333 176 L HA 0.571 4.904 4.340 -0.012 0.000 0.280 176 L C -0.446 176.191 176.870 -0.388 0.000 1.004 176 L CA -0.704 53.996 54.840 -0.233 0.000 0.820 176 L CB 1.446 43.497 42.059 -0.012 0.000 1.247 176 L HN 0.733 nan 8.230 nan 0.000 0.416 177 H N 1.698 120.744 119.070 -0.040 0.000 2.690 177 H HA 0.581 5.130 4.556 -0.011 0.000 0.368 177 H C -0.350 174.780 175.328 -0.330 0.000 1.150 177 H CA -0.811 55.163 56.048 -0.123 0.000 1.174 177 H CB 2.594 32.226 29.762 -0.217 0.000 1.684 177 H HN 0.723 nan 8.280 nan 0.000 0.538 178 G N 1.958 110.713 108.800 -0.076 0.000 2.730 178 G HA2 0.382 4.335 3.960 -0.012 0.000 0.291 178 G HA3 0.382 4.335 3.960 -0.012 0.000 0.291 178 G C -1.510 173.494 174.900 0.174 0.000 1.456 178 G CA -0.481 44.568 45.100 -0.086 0.000 0.996 178 G HN 0.313 nan 8.290 nan 0.000 0.528 179 W N 1.750 123.060 121.300 0.016 0.000 2.781 179 W HA 0.632 5.287 4.660 -0.009 0.000 0.345 179 W C -0.645 175.909 176.519 0.058 0.000 1.085 179 W CA -1.399 55.970 57.345 0.040 0.000 1.198 179 W CB 1.857 31.342 29.460 0.042 0.000 1.423 179 W HN 0.257 nan 8.180 nan 0.000 0.532 180 V N 3.048 123.167 119.914 0.342 0.000 2.435 180 V HA 0.159 4.272 4.120 -0.012 0.000 0.290 180 V C -0.814 175.493 176.094 0.354 0.000 1.030 180 V CA -0.948 61.520 62.300 0.280 0.000 0.881 180 V CB 1.313 33.245 31.823 0.183 0.000 0.983 180 V HN 0.318 nan 8.190 nan 0.000 0.445 181 Y N 4.099 124.549 120.300 0.251 0.000 2.452 181 Y HA 0.330 4.873 4.550 -0.012 0.000 0.348 181 Y C 0.320 176.333 175.900 0.188 0.000 0.985 181 Y CA -1.702 56.535 58.100 0.229 0.000 1.214 181 Y CB 0.641 39.258 38.460 0.262 0.000 1.136 181 Y HN 0.716 nan 8.280 nan 0.000 0.523 182 D N 6.311 127.027 120.400 0.525 0.000 2.470 182 D HA 0.034 4.667 4.640 -0.012 0.000 0.226 182 D C 1.472 178.003 176.300 0.385 0.000 1.196 182 D CA 0.107 54.309 54.000 0.338 0.000 0.979 182 D CB 0.172 41.101 40.800 0.216 0.000 1.059 182 D HN 0.529 nan 8.370 nan 0.000 0.515 183 V N 1.953 121.938 119.914 0.119 0.000 2.511 183 V HA -0.329 3.784 4.120 -0.012 0.000 0.257 183 V C 1.667 177.817 176.094 0.092 0.000 1.088 183 V CA 1.593 63.836 62.300 -0.095 0.000 1.098 183 V CB -0.542 31.128 31.823 -0.257 0.000 0.674 183 V HN 0.426 nan 8.190 nan 0.000 0.470 184 N N 1.773 120.536 118.700 0.105 0.000 2.092 184 N HA -0.144 4.589 4.740 -0.012 0.000 0.189 184 N C 1.647 177.224 175.510 0.111 0.000 1.040 184 N CA 1.861 54.963 53.050 0.087 0.000 0.845 184 N CB -0.524 38.003 38.487 0.066 0.000 1.017 184 N HN 0.826 nan 8.380 nan 0.000 0.426 185 D N 0.081 120.560 120.400 0.131 0.000 2.363 185 D HA 0.019 4.652 4.640 -0.012 0.000 0.226 185 D C 1.301 177.732 176.300 0.218 0.000 1.020 185 D CA 0.878 54.947 54.000 0.114 0.000 0.892 185 D CB -0.041 40.789 40.800 0.050 0.000 0.900 185 D HN 0.392 nan 8.370 nan 0.000 0.531 186 G N 0.033 109.010 108.800 0.294 0.000 2.708 186 G HA2 -0.318 3.635 3.960 -0.012 0.000 0.229 186 G HA3 -0.318 3.635 3.960 -0.012 0.000 0.229 186 G C 0.167 175.249 174.900 0.304 0.000 1.236 186 G CA 0.343 45.649 45.100 0.344 0.000 0.749 186 G HN 0.309 nan 8.290 nan 0.000 0.515 187 F N 1.960 121.915 119.950 0.009 0.000 2.459 187 F HA 0.621 5.141 4.527 -0.012 0.000 0.346 187 F C 1.464 177.190 175.800 -0.122 0.000 1.128 187 F CA -0.776 57.168 58.000 -0.093 0.000 1.268 187 F CB 0.455 39.416 39.000 -0.065 0.000 1.161 187 F HN 0.250 nan 8.300 nan 0.000 0.583 188 L N 1.720 122.855 121.223 -0.146 0.000 2.394 188 L HA 0.335 4.668 4.340 -0.012 0.000 0.229 188 L C -0.568 176.291 176.870 -0.019 0.000 1.225 188 L CA -0.123 54.651 54.840 -0.110 0.000 0.829 188 L CB 0.340 42.249 42.059 -0.249 0.000 1.195 188 L HN 0.275 nan 8.230 nan 0.000 0.548 189 V N 0.005 119.887 119.914 -0.054 0.000 2.719 189 V HA 0.057 4.170 4.120 -0.012 0.000 0.289 189 V C -1.005 175.031 176.094 -0.097 0.000 1.167 189 V CA -0.919 61.351 62.300 -0.049 0.000 0.929 189 V CB 1.548 33.402 31.823 0.052 0.000 1.050 189 V HN 0.706 nan 8.190 nan 0.000 0.448 190 D N 4.028 124.283 120.400 -0.241 0.000 2.502 190 D HA 0.048 4.681 4.640 -0.012 0.000 0.249 190 D C 1.141 177.499 176.300 0.097 0.000 1.188 190 D CA 0.500 54.438 54.000 -0.104 0.000 0.890 190 D CB 1.083 41.818 40.800 -0.109 0.000 1.140 190 D HN 0.468 nan 8.370 nan 0.000 0.505 191 Q N 3.232 123.171 119.800 0.232 0.000 2.425 191 Q HA 0.136 4.469 4.340 -0.012 0.000 0.204 191 Q C 1.620 177.713 176.000 0.155 0.000 0.933 191 Q CA 0.711 56.614 55.803 0.167 0.000 0.939 191 Q CB 0.314 29.154 28.738 0.171 0.000 1.044 191 Q HN 0.824 nan 8.270 nan 0.000 0.513 192 G N 1.087 110.012 108.800 0.208 0.000 2.203 192 G HA2 -0.271 3.682 3.960 -0.012 0.000 0.263 192 G HA3 -0.271 3.682 3.960 -0.012 0.000 0.263 192 G C 0.230 175.223 174.900 0.154 0.000 1.012 192 G CA 0.416 45.620 45.100 0.173 0.000 0.749 192 G HN 0.251 nan 8.290 nan 0.000 0.512 193 V N 1.488 121.504 119.914 0.170 0.000 2.614 193 V HA 0.718 4.831 4.120 -0.012 0.000 0.291 193 V C 0.605 176.814 176.094 0.191 0.000 1.049 193 V CA 0.432 62.829 62.300 0.162 0.000 1.038 193 V CB 1.615 33.533 31.823 0.159 0.000 0.980 193 V HN 0.531 nan 8.190 nan 0.000 0.481 194 M N 4.830 124.524 119.600 0.158 0.000 2.390 194 M HA 0.510 4.983 4.480 -0.012 0.000 0.235 194 M C -1.614 174.742 176.300 0.093 0.000 0.977 194 M CA -0.201 55.185 55.300 0.144 0.000 0.868 194 M CB 1.403 34.150 32.600 0.243 0.000 2.263 194 M HN 0.760 nan 8.290 nan 0.000 0.456 195 A N 2.907 125.760 122.820 0.055 0.000 2.475 195 A HA 0.895 5.208 4.320 -0.012 0.000 0.301 195 A C 0.203 177.820 177.584 0.055 0.000 1.059 195 A CA -0.100 51.971 52.037 0.057 0.000 0.710 195 A CB 1.376 20.454 19.000 0.130 0.000 1.288 195 A HN 0.852 nan 8.150 nan 0.000 0.408 196 T N -1.823 112.661 114.554 -0.118 0.000 3.058 196 T HA 0.466 4.809 4.350 -0.012 0.000 0.278 196 T C 0.428 174.580 174.700 -0.913 0.000 0.974 196 T CA 0.530 62.522 62.100 -0.181 0.000 0.893 196 T CB -0.551 68.255 68.868 -0.102 0.000 1.138 196 T HN 1.811 nan 8.240 nan 0.000 0.529 197 S N -0.219 114.683 115.700 -1.330 0.000 2.661 197 S HA 0.507 4.970 4.470 -0.012 0.000 0.268 197 S C 0.230 174.102 174.600 -1.213 0.000 1.162 197 S CA -0.969 56.179 58.200 -1.755 0.000 0.817 197 S CB 1.685 64.411 63.200 -0.790 0.000 1.141 197 S HN -0.015 nan 8.310 nan 0.000 0.477 198 R N 0.218 120.341 120.500 -0.629 0.000 2.092 198 R HA -0.010 4.323 4.340 -0.012 0.000 0.231 198 R C 1.603 177.833 176.300 -0.117 0.000 1.119 198 R CA 1.911 57.910 56.100 -0.168 0.000 0.970 198 R CB -0.489 29.820 30.300 0.015 0.000 0.864 198 R HN 0.777 nan 8.270 nan 0.000 0.440 199 E N -0.744 119.365 120.200 -0.152 0.000 2.051 199 E HA -0.148 4.195 4.350 -0.012 0.000 0.192 199 E C 1.931 178.490 176.600 -0.069 0.000 0.991 199 E CA 2.116 58.467 56.400 -0.082 0.000 0.799 199 E CB -0.268 29.381 29.700 -0.086 0.000 0.748 199 E HN 0.447 nan 8.360 nan 0.000 0.449 200 T N -0.352 114.119 114.554 -0.138 0.000 2.881 200 T HA -0.146 4.197 4.350 -0.012 0.000 0.270 200 T C 1.851 176.541 174.700 -0.016 0.000 1.068 200 T CA 0.851 62.898 62.100 -0.088 0.000 1.131 200 T CB -0.264 68.523 68.868 -0.135 0.000 0.871 200 T HN 0.029 nan 8.240 nan 0.000 0.479 201 L N 1.097 122.308 121.223 -0.020 0.000 2.017 201 L HA -0.005 4.328 4.340 -0.012 0.000 0.208 201 L C 2.694 179.698 176.870 0.223 0.000 1.073 201 L CA 1.785 56.706 54.840 0.134 0.000 0.745 201 L CB -0.619 41.547 42.059 0.178 0.000 0.894 201 L HN 0.087 nan 8.230 nan 0.000 0.432 202 E N -0.089 120.221 120.200 0.185 0.000 2.058 202 E HA -0.228 4.115 4.350 -0.012 0.000 0.194 202 E C 2.303 179.009 176.600 0.176 0.000 0.997 202 E CA 1.905 58.442 56.400 0.228 0.000 0.801 202 E CB -0.383 29.408 29.700 0.153 0.000 0.746 202 E HN 0.575 nan 8.360 nan 0.000 0.450 203 I N 1.063 121.697 120.570 0.106 0.000 2.163 203 I HA -0.298 3.865 4.170 -0.012 0.000 0.243 203 I C 2.399 178.567 176.117 0.085 0.000 1.085 203 I CA 1.269 62.614 61.300 0.074 0.000 1.347 203 I CB -0.281 37.744 38.000 0.041 0.000 1.044 203 I HN -0.025 nan 8.210 nan 0.000 0.408 204 S N -0.192 115.574 115.700 0.110 0.000 2.368 204 S HA -0.230 4.233 4.470 -0.012 0.000 0.224 204 S C 1.937 176.604 174.600 0.111 0.000 1.029 204 S CA 1.281 59.545 58.200 0.108 0.000 0.988 204 S CB -0.600 62.679 63.200 0.132 0.000 0.838 204 S HN 0.440 nan 8.310 nan 0.000 0.462 205 Y N 3.077 123.400 120.300 0.038 0.000 2.114 205 Y HA -0.142 4.402 4.550 -0.009 0.000 0.284 205 Y C 2.422 178.285 175.900 -0.062 0.000 1.143 205 Y CA 1.523 59.606 58.100 -0.029 0.000 1.135 205 Y CB -0.229 38.150 38.460 -0.134 0.000 0.980 205 Y HN -0.010 nan 8.280 nan 0.000 0.499 206 R N 0.331 120.805 120.500 -0.042 0.000 2.096 206 R HA -0.171 4.162 4.340 -0.012 0.000 0.235 206 R C 1.982 178.203 176.300 -0.132 0.000 1.127 206 R CA 1.452 57.478 56.100 -0.125 0.000 0.968 206 R CB -1.244 29.069 30.300 0.023 0.000 0.861 206 R HN 0.407 nan 8.270 nan 0.000 0.440 207 N N 0.760 119.422 118.700 -0.063 0.000 2.142 207 N HA -0.100 4.633 4.740 -0.012 0.000 0.186 207 N C 1.610 177.078 175.510 -0.070 0.000 1.023 207 N CA 1.575 54.599 53.050 -0.043 0.000 0.852 207 N CB -0.160 38.325 38.487 -0.003 0.000 0.998 207 N HN 0.222 nan 8.380 nan 0.000 0.424 208 A N 0.890 123.652 122.820 -0.096 0.000 1.865 208 A HA -0.135 4.178 4.320 -0.012 0.000 0.217 208 A C 2.006 179.498 177.584 -0.153 0.000 1.191 208 A CA 1.346 53.321 52.037 -0.104 0.000 0.623 208 A CB -0.764 18.178 19.000 -0.096 0.000 0.826 208 A HN 0.273 nan 8.150 nan 0.000 0.444 209 I N 0.143 120.549 120.570 -0.275 0.000 2.179 209 I HA -0.249 3.914 4.170 -0.012 0.000 0.242 209 I C 2.973 179.031 176.117 -0.099 0.000 1.088 209 I CA 1.361 62.532 61.300 -0.216 0.000 1.357 209 I CB -1.863 35.971 38.000 -0.278 0.000 1.051 209 I HN 0.367 nan 8.210 nan 0.000 0.409 210 A N 0.956 123.718 122.820 -0.097 0.000 1.873 210 A HA -0.255 4.058 4.320 -0.012 0.000 0.218 210 A C 2.538 180.105 177.584 -0.028 0.000 1.193 210 A CA 1.999 54.009 52.037 -0.045 0.000 0.629 210 A CB -0.720 18.255 19.000 -0.041 0.000 0.826 210 A HN 0.343 nan 8.150 nan 0.000 0.447 211 R N -1.250 119.228 120.500 -0.036 0.000 2.092 211 R HA -0.027 4.306 4.340 -0.012 0.000 0.231 211 R C 0.741 177.030 176.300 -0.019 0.000 1.119 211 R CA 0.969 57.057 56.100 -0.020 0.000 0.970 211 R CB -0.303 29.988 30.300 -0.016 0.000 0.864 211 R HN 0.374 nan 8.270 nan 0.000 0.440 212 L N 0.686 121.889 121.223 -0.033 0.000 2.682 212 L HA 0.049 4.382 4.340 -0.012 0.000 0.240 212 L C 0.195 177.061 176.870 -0.007 0.000 1.178 212 L CA 1.056 55.879 54.840 -0.029 0.000 0.970 212 L CB 0.057 42.080 42.059 -0.060 0.000 1.179 212 L HN -0.054 nan 8.230 nan 0.000 0.435 213 S N -1.517 114.188 115.700 0.008 0.000 2.809 213 S HA 0.411 4.874 4.470 -0.012 0.000 0.248 213 S C 0.629 175.244 174.600 0.024 0.000 1.071 213 S CA -0.493 57.725 58.200 0.031 0.000 1.059 213 S CB 0.388 63.626 63.200 0.063 0.000 0.923 213 S HN 0.115 nan 8.310 nan 0.000 0.516 214 I N 0.000 120.577 120.570 0.011 0.000 2.984 214 I HA 0.000 4.163 4.170 -0.012 0.000 0.288 214 I CA 0.000 61.305 61.300 0.009 0.000 1.566 214 I CB 0.000 38.002 38.000 0.004 0.000 1.214 214 I HN 0.000 nan 8.210 nan 0.000 0.494